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 1ckm_1_B DATA FIRST_RESID 11 DATA SEQUENCE NITTERAVLT LNGLQIKLHK VVGESRDDIV AKMKDLAMDD HKFPRLPGPN DATA SEQUENCE PVSIERKDFE KLKQNKYVVS EKTDGIRFMM FFTRVFGFKV CTIIDRAMTV DATA SEQUENCE YLLPFKNIPR VLFQGSIFDG ELCVDIVEKK FAFVLFDAVV VSGVTVSQMD DATA SEQUENCE LASRFFAMKR SLKEFKNVPE DPAILRYKEW IPLEHPTIIK DHLKKANAIY DATA SEQUENCE HTDGLIIMSV DEPVIYGRNF NLFKLKPGTH HTIDFIIMSE DGTIGIFDPN DATA SEQUENCE LRKNVPVGKL DGYYNKGSIV ECGFADGTWK YIQGRSDKNQ ANDRLTYEKT DATA SEQUENCE LLNIEENITI DELLDLF 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.500 175.510 -0.016 0.000 1.280 11 N CA 0.000 52.941 53.050 -0.182 0.000 0.885 11 N CB 0.000 38.339 38.487 -0.247 0.000 1.341 12 I N 2.009 122.561 120.570 -0.029 0.000 2.315 12 I HA 0.292 4.460 4.170 -0.003 0.000 0.291 12 I C 0.277 176.380 176.117 -0.023 0.000 1.006 12 I CA -0.375 60.930 61.300 0.009 0.000 1.265 12 I CB 0.534 38.518 38.000 -0.027 0.000 1.387 12 I HN 0.507 nan 8.210 nan 0.000 0.475 13 T N 5.002 119.557 114.554 0.001 0.000 2.738 13 T HA 0.357 4.706 4.350 -0.003 0.000 0.294 13 T C 0.821 175.527 174.700 0.009 0.000 0.914 13 T CA -0.530 61.567 62.100 -0.005 0.000 1.052 13 T CB 0.065 68.935 68.868 0.002 0.000 0.897 13 T HN 0.786 nan 8.240 nan 0.000 0.522 14 T N 0.440 115.006 114.554 0.020 0.000 2.870 14 T HA 0.753 5.102 4.350 -0.003 0.000 0.277 14 T C -0.772 173.970 174.700 0.071 0.000 1.000 14 T CA -0.983 61.155 62.100 0.063 0.000 0.982 14 T CB 2.230 71.176 68.868 0.130 0.000 1.249 14 T HN 0.640 nan 8.240 nan 0.000 0.589 15 E N 0.023 120.273 120.200 0.084 0.000 2.378 15 E HA 0.295 4.643 4.350 -0.003 0.000 0.283 15 E C -1.029 175.571 176.600 -0.000 0.000 0.979 15 E CA -1.021 55.404 56.400 0.041 0.000 0.795 15 E CB 1.393 31.105 29.700 0.021 0.000 1.221 15 E HN 0.790 nan 8.360 nan 0.000 0.428 16 R N 1.855 122.324 120.500 -0.052 0.000 2.438 16 R HA 0.741 5.080 4.340 -0.003 0.000 0.287 16 R C -0.873 175.385 176.300 -0.070 0.000 1.077 16 R CA -0.319 55.689 56.100 -0.152 0.000 1.034 16 R CB 0.917 31.132 30.300 -0.141 0.000 0.993 16 R HN 0.393 nan 8.270 nan 0.000 0.459 17 A N 2.145 124.922 122.820 -0.072 0.000 2.539 17 A HA 0.632 4.950 4.320 -0.003 0.000 0.296 17 A C -1.264 176.286 177.584 -0.057 0.000 1.073 17 A CA -0.804 51.236 52.037 0.005 0.000 0.700 17 A CB 2.233 21.328 19.000 0.159 0.000 1.296 17 A HN 0.453 nan 8.150 nan 0.000 0.405 18 V N 1.673 121.560 119.914 -0.046 0.000 2.638 18 V HA 0.570 4.688 4.120 -0.003 0.000 0.306 18 V C -1.110 174.941 176.094 -0.072 0.000 1.052 18 V CA -0.452 61.799 62.300 -0.082 0.000 0.885 18 V CB 1.435 33.226 31.823 -0.054 0.000 0.999 18 V HN 0.749 nan 8.190 nan 0.000 0.424 19 L N 3.246 124.399 121.223 -0.117 0.000 2.346 19 L HA 0.752 5.090 4.340 -0.003 0.000 0.274 19 L C 0.268 177.145 176.870 0.011 0.000 1.007 19 L CA 0.184 54.986 54.840 -0.062 0.000 0.818 19 L CB 2.355 44.348 42.059 -0.110 0.000 1.284 19 L HN 0.696 nan 8.230 nan 0.000 0.424 20 T N 4.040 118.640 114.554 0.077 0.000 2.807 20 T HA 0.709 5.057 4.350 -0.003 0.000 0.279 20 T C -0.592 174.209 174.700 0.169 0.000 0.993 20 T CA -0.389 61.791 62.100 0.133 0.000 0.970 20 T CB 0.833 69.751 68.868 0.082 0.000 0.950 20 T HN 0.262 nan 8.240 nan 0.000 0.441 21 L N 3.368 124.737 121.223 0.244 0.000 2.409 21 L HA 0.429 4.767 4.340 -0.003 0.000 0.272 21 L C 0.173 177.060 176.870 0.029 0.000 0.980 21 L CA -0.924 53.997 54.840 0.136 0.000 0.826 21 L CB 1.568 43.715 42.059 0.146 0.000 1.268 21 L HN 0.800 nan 8.230 nan 0.000 0.407 22 N N 2.349 121.023 118.700 -0.043 0.000 2.708 22 N HA -0.241 4.498 4.740 -0.003 0.000 0.249 22 N C 0.854 176.331 175.510 -0.054 0.000 1.097 22 N CA 0.813 53.786 53.050 -0.128 0.000 0.710 22 N CB -0.664 37.672 38.487 -0.252 0.000 1.032 22 N HN 1.127 nan 8.380 nan 0.000 0.551 23 G N -2.559 106.242 108.800 0.002 0.000 2.175 23 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.244 23 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.244 23 G C -0.264 174.677 174.900 0.068 0.000 0.982 23 G CA 0.209 45.326 45.100 0.028 0.000 0.641 23 G HN 0.262 nan 8.290 nan 0.000 0.527 24 L N 0.577 121.867 121.223 0.112 0.000 2.317 24 L HA 0.761 5.099 4.340 -0.003 0.000 0.281 24 L C 0.254 177.307 176.870 0.306 0.000 1.024 24 L CA -1.047 53.913 54.840 0.200 0.000 0.810 24 L CB 1.778 43.950 42.059 0.189 0.000 1.240 24 L HN 0.201 nan 8.230 nan 0.000 0.427 25 Q N 2.407 122.328 119.800 0.203 0.000 2.221 25 Q HA 0.679 5.017 4.340 -0.003 0.000 0.242 25 Q C -0.870 175.077 176.000 -0.088 0.000 0.940 25 Q CA -0.018 55.837 55.803 0.087 0.000 0.896 25 Q CB 2.186 30.934 28.738 0.017 0.000 1.226 25 Q HN 0.558 nan 8.270 nan 0.000 0.463 26 I N 0.272 120.651 120.570 -0.319 0.000 2.569 26 I HA 0.376 4.544 4.170 -0.003 0.000 0.290 26 I C -1.389 174.530 176.117 -0.329 0.000 1.088 26 I CA -0.829 60.157 61.300 -0.523 0.000 1.047 26 I CB 1.361 38.685 38.000 -1.126 0.000 1.237 26 I HN 0.453 nan 8.210 nan 0.000 0.421 27 K N 8.059 128.308 120.400 -0.252 0.000 2.211 27 K HA 0.622 4.941 4.320 -0.003 0.000 0.275 27 K C -1.187 175.279 176.600 -0.223 0.000 1.024 27 K CA -0.556 55.609 56.287 -0.203 0.000 0.887 27 K CB 1.852 34.261 32.500 -0.152 0.000 1.084 27 K HN 0.501 nan 8.250 nan 0.000 0.463 28 L N 1.659 122.748 121.223 -0.224 0.000 2.257 28 L HA 0.444 4.782 4.340 -0.003 0.000 0.257 28 L C -0.674 176.062 176.870 -0.222 0.000 1.033 28 L CA -1.248 53.490 54.840 -0.169 0.000 0.835 28 L CB 1.698 43.657 42.059 -0.165 0.000 1.398 28 L HN 0.578 nan 8.230 nan 0.000 0.429 29 H N 0.404 119.496 119.070 0.037 0.000 2.551 29 H HA 0.286 4.840 4.556 -0.003 0.000 0.321 29 H C -0.669 174.711 175.328 0.087 0.000 1.028 29 H CA -0.491 55.580 56.048 0.038 0.000 1.215 29 H CB 1.324 31.080 29.762 -0.009 0.000 1.414 29 H HN 0.219 nan 8.280 nan 0.000 0.480 30 K N 2.855 123.329 120.400 0.123 0.000 2.270 30 K HA 0.296 4.614 4.320 -0.003 0.000 0.276 30 K C -0.670 175.921 176.600 -0.015 0.000 1.023 30 K CA -0.516 55.776 56.287 0.009 0.000 0.955 30 K CB 0.736 33.223 32.500 -0.022 0.000 0.975 30 K HN 0.317 nan 8.250 nan 0.000 0.471 31 V N 5.539 125.405 119.914 -0.081 0.000 2.432 31 V HA 0.209 4.327 4.120 -0.003 0.000 0.275 31 V C 0.008 176.074 176.094 -0.046 0.000 1.043 31 V CA -0.554 61.723 62.300 -0.037 0.000 0.925 31 V CB 1.015 32.818 31.823 -0.033 0.000 0.985 31 V HN 0.624 nan 8.190 nan 0.000 0.466 32 V N 2.738 122.643 119.914 -0.015 0.000 3.046 32 V HA 1.100 5.218 4.120 -0.003 0.000 0.316 32 V C 0.573 176.669 176.094 0.003 0.000 1.104 32 V CA 0.184 62.476 62.300 -0.013 0.000 1.006 32 V CB 1.044 32.864 31.823 -0.006 0.000 1.058 32 V HN 1.446 nan 8.190 nan 0.000 0.440 33 G N 1.372 110.174 108.800 0.003 0.000 2.566 33 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.280 33 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.280 33 G C 0.542 175.455 174.900 0.022 0.000 1.225 33 G CA 0.909 46.017 45.100 0.012 0.000 0.966 33 G HN 1.089 nan 8.290 nan 0.000 0.560 34 E N -0.152 120.068 120.200 0.033 0.000 2.086 34 E HA -0.203 4.145 4.350 -0.003 0.000 0.205 34 E C 2.939 179.579 176.600 0.067 0.000 1.027 34 E CA 1.963 58.395 56.400 0.052 0.000 0.830 34 E CB -0.361 29.381 29.700 0.070 0.000 0.751 34 E HN 0.425 nan 8.360 nan 0.000 0.456 35 S N 0.371 116.120 115.700 0.082 0.000 2.402 35 S HA -0.232 4.236 4.470 -0.003 0.000 0.233 35 S C 1.810 176.439 174.600 0.049 0.000 1.030 35 S CA 1.140 59.396 58.200 0.094 0.000 1.003 35 S CB -0.252 63.003 63.200 0.091 0.000 0.813 35 S HN 0.236 nan 8.310 nan 0.000 0.477 36 R N 1.020 121.535 120.500 0.025 0.000 2.062 36 R HA -0.101 4.237 4.340 -0.003 0.000 0.229 36 R C 1.439 177.745 176.300 0.010 0.000 1.128 36 R CA 1.589 57.692 56.100 0.004 0.000 0.960 36 R CB -0.345 29.945 30.300 -0.016 0.000 0.855 36 R HN 0.255 nan 8.270 nan 0.000 0.432 37 D N 0.612 121.020 120.400 0.014 0.000 2.123 37 D HA -0.174 4.464 4.640 -0.003 0.000 0.196 37 D C 1.456 177.761 176.300 0.010 0.000 0.992 37 D CA 1.418 55.424 54.000 0.011 0.000 0.833 37 D CB -0.437 40.373 40.800 0.016 0.000 0.954 37 D HN 0.299 nan 8.370 nan 0.000 0.455 38 D N 0.323 120.734 120.400 0.018 0.000 2.088 38 D HA -0.125 4.513 4.640 -0.003 0.000 0.191 38 D C 2.154 178.467 176.300 0.021 0.000 0.992 38 D CA 0.927 54.930 54.000 0.005 0.000 0.831 38 D CB -0.344 40.456 40.800 -0.001 0.000 0.973 38 D HN 0.147 nan 8.370 nan 0.000 0.447 39 I N -0.151 120.449 120.570 0.049 0.000 2.208 39 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 39 I C 2.481 178.656 176.117 0.097 0.000 1.097 39 I CA 0.629 62.011 61.300 0.135 0.000 1.363 39 I CB -0.148 37.928 38.000 0.127 0.000 1.051 39 I HN 0.020 nan 8.210 nan 0.000 0.413 40 V N 0.813 120.734 119.914 0.012 0.000 2.515 40 V HA -0.261 3.857 4.120 -0.003 0.000 0.250 40 V C 2.578 178.623 176.094 -0.082 0.000 1.058 40 V CA 1.866 64.131 62.300 -0.057 0.000 1.064 40 V CB -0.771 31.029 31.823 -0.038 0.000 0.675 40 V HN 0.496 nan 8.190 nan 0.000 0.461 41 A N -0.350 122.447 122.820 -0.038 0.000 1.897 41 A HA -0.154 4.164 4.320 -0.003 0.000 0.215 41 A C 2.272 179.830 177.584 -0.043 0.000 1.181 41 A CA 1.450 53.463 52.037 -0.039 0.000 0.620 41 A CB -0.338 18.651 19.000 -0.017 0.000 0.821 41 A HN 0.503 nan 8.150 nan 0.000 0.443 42 K N -0.960 119.441 120.400 0.002 0.000 2.063 42 K HA -0.146 4.172 4.320 -0.003 0.000 0.208 42 K C 2.090 178.653 176.600 -0.061 0.000 1.048 42 K CA 1.770 58.095 56.287 0.063 0.000 0.928 42 K CB -0.276 32.377 32.500 0.256 0.000 0.713 42 K HN 0.572 nan 8.250 nan 0.000 0.442 43 M N 1.121 120.488 119.600 -0.388 0.000 2.229 43 M HA -0.173 4.305 4.480 -0.003 0.000 0.264 43 M C 2.163 178.233 176.300 -0.385 0.000 1.063 43 M CA 1.464 56.274 55.300 -0.816 0.000 1.114 43 M CB 0.106 31.977 32.600 -1.215 0.000 1.387 43 M HN -0.029 nan 8.290 nan 0.000 0.420 44 K N -0.074 120.188 120.400 -0.230 0.000 2.057 44 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 44 K C 1.421 177.971 176.600 -0.084 0.000 1.050 44 K CA 2.077 58.277 56.287 -0.145 0.000 0.935 44 K CB -0.104 32.343 32.500 -0.089 0.000 0.715 44 K HN 0.303 nan 8.250 nan 0.000 0.439 45 D N 0.309 120.671 120.400 -0.062 0.000 2.084 45 D HA -0.167 4.471 4.640 -0.003 0.000 0.194 45 D C 1.857 178.158 176.300 0.001 0.000 0.990 45 D CA 0.833 54.823 54.000 -0.016 0.000 0.826 45 D CB 0.035 40.833 40.800 -0.003 0.000 0.971 45 D HN 0.088 nan 8.370 nan 0.000 0.453 46 L N 0.096 121.315 121.223 -0.008 0.000 2.131 46 L HA 0.011 4.350 4.340 -0.003 0.000 0.210 46 L C 1.908 178.797 176.870 0.031 0.000 1.092 46 L CA 1.663 56.522 54.840 0.032 0.000 0.759 46 L CB -0.445 41.663 42.059 0.082 0.000 0.903 46 L HN 0.066 nan 8.230 nan 0.000 0.435 47 A N -1.639 121.169 122.820 -0.020 0.000 2.208 47 A HA 0.056 4.374 4.320 -0.003 0.000 0.209 47 A C 1.428 179.109 177.584 0.162 0.000 1.161 47 A CA 0.584 52.650 52.037 0.048 0.000 0.782 47 A CB -0.528 18.392 19.000 -0.134 0.000 0.816 47 A HN 0.493 nan 8.150 nan 0.000 0.477 48 M N -0.202 119.454 119.600 0.095 0.000 2.461 48 M HA -0.173 4.305 4.480 -0.003 0.000 0.203 48 M C -0.621 175.771 176.300 0.153 0.000 0.428 48 M CA 0.655 56.016 55.300 0.103 0.000 0.509 48 M CB -1.606 31.047 32.600 0.089 0.000 1.851 48 M HN 0.449 nan 8.290 nan 0.000 0.834 49 D N 1.730 122.224 120.400 0.157 0.000 2.325 49 D HA 0.102 4.740 4.640 -0.003 0.000 0.251 49 D C 0.968 177.347 176.300 0.131 0.000 1.196 49 D CA 0.067 54.197 54.000 0.217 0.000 0.866 49 D CB 0.678 41.529 40.800 0.085 0.000 1.101 49 D HN 0.426 nan 8.370 nan 0.000 0.476 50 D N 2.609 123.093 120.400 0.140 0.000 2.355 50 D HA -0.134 4.505 4.640 -0.003 0.000 0.218 50 D C 0.441 176.798 176.300 0.095 0.000 1.004 50 D CA -0.151 53.901 54.000 0.087 0.000 0.880 50 D CB -0.336 40.504 40.800 0.068 0.000 0.911 50 D HN 0.389 nan 8.370 nan 0.000 0.528 51 H N 1.041 120.121 119.070 0.017 0.000 2.948 51 H HA 0.064 4.618 4.556 -0.003 0.000 0.351 51 H C 0.917 176.159 175.328 -0.144 0.000 1.079 51 H CA 0.472 56.508 56.048 -0.021 0.000 1.407 51 H CB 1.133 30.918 29.762 0.039 0.000 1.373 51 H HN -0.293 nan 8.280 nan 0.000 0.605 52 K N 2.580 122.603 120.400 -0.629 0.000 2.217 52 K HA 0.068 4.386 4.320 -0.003 0.000 0.202 52 K C -0.411 175.549 176.600 -1.066 0.000 1.051 52 K CA 0.688 56.446 56.287 -0.881 0.000 0.952 52 K CB 0.225 32.027 32.500 -1.164 0.000 0.736 52 K HN 0.298 nan 8.250 nan 0.000 0.453 53 F N -0.110 119.760 119.950 -0.134 0.000 2.538 53 F HA 0.383 4.908 4.527 -0.003 0.000 0.325 53 F C -2.054 173.828 175.800 0.137 0.000 1.066 53 F CA -3.431 54.584 58.000 0.025 0.000 0.946 53 F CB 0.676 39.699 39.000 0.039 0.000 1.199 53 F HN -0.313 nan 8.300 nan 0.000 0.473 54 P HA 0.234 nan 4.420 nan 0.000 0.265 54 P C -0.932 176.434 177.300 0.109 0.000 1.187 54 P CA 0.143 63.315 63.100 0.120 0.000 0.766 54 P CB 0.497 32.242 31.700 0.075 0.000 0.820 55 R N 1.505 122.015 120.500 0.017 0.000 2.604 55 R HA 0.366 4.704 4.340 -0.003 0.000 0.261 55 R C -0.815 175.418 176.300 -0.112 0.000 1.080 55 R CA -0.929 55.146 56.100 -0.042 0.000 0.917 55 R CB 1.307 31.551 30.300 -0.094 0.000 1.252 55 R HN 0.361 nan 8.270 nan 0.000 0.456 56 L N 3.572 124.732 121.223 -0.105 0.000 2.426 56 L HA 0.235 4.574 4.340 -0.003 0.000 0.271 56 L C -1.541 175.177 176.870 -0.254 0.000 1.169 56 L CA -1.451 53.308 54.840 -0.135 0.000 0.836 56 L CB 0.510 42.537 42.059 -0.053 0.000 1.112 56 L HN 0.360 nan 8.230 nan 0.000 0.465 57 P HA 0.149 nan 4.420 nan 0.000 0.230 57 P C -0.265 176.904 177.300 -0.220 0.000 1.791 57 P CA 0.109 62.744 63.100 -0.775 0.000 1.020 57 P CB 0.186 31.409 31.700 -0.795 0.000 1.977 58 G N 2.132 110.924 108.800 -0.013 0.000 2.698 58 G HA2 0.550 4.508 3.960 -0.003 0.000 0.293 58 G HA3 0.550 4.508 3.960 -0.003 0.000 0.293 58 G C -3.472 171.506 174.900 0.132 0.000 1.437 58 G CA -1.349 43.834 45.100 0.139 0.000 0.852 58 G HN -0.079 nan 8.290 nan 0.000 0.499 59 P HA 0.319 nan 4.420 nan 0.000 0.286 59 P C -1.103 176.198 177.300 0.000 0.000 1.261 59 P CA -0.735 62.391 63.100 0.044 0.000 0.821 59 P CB 1.654 33.367 31.700 0.021 0.000 1.013 60 N N 2.914 121.578 118.700 -0.059 0.000 2.446 60 N HA 0.362 5.101 4.740 -0.003 0.000 0.265 60 N C -2.477 172.942 175.510 -0.151 0.000 0.975 60 N CA -1.664 51.332 53.050 -0.090 0.000 0.928 60 N CB 0.859 39.286 38.487 -0.101 0.000 1.160 60 N HN 0.244 nan 8.380 nan 0.000 0.495 61 P HA 0.114 nan 4.420 nan 0.000 0.271 61 P C -0.266 176.927 177.300 -0.177 0.000 1.233 61 P CA -0.244 62.757 63.100 -0.164 0.000 0.789 61 P CB 0.950 32.585 31.700 -0.107 0.000 0.951 62 V N 1.190 120.999 119.914 -0.176 0.000 2.715 62 V HA 0.249 4.367 4.120 -0.003 0.000 0.310 62 V C 0.239 176.365 176.094 0.054 0.000 1.054 62 V CA -0.481 61.755 62.300 -0.106 0.000 0.928 62 V CB 1.905 33.616 31.823 -0.186 0.000 1.007 62 V HN 0.475 nan 8.190 nan 0.000 0.437 63 S N 3.162 118.910 115.700 0.080 0.000 2.549 63 S HA 0.272 4.740 4.470 -0.003 0.000 0.283 63 S C -0.054 174.665 174.600 0.197 0.000 1.320 63 S CA -0.101 58.174 58.200 0.124 0.000 1.058 63 S CB 0.422 63.683 63.200 0.102 0.000 0.882 63 S HN 0.530 nan 8.310 nan 0.000 0.498 64 I N 2.983 123.672 120.570 0.199 0.000 2.634 64 I HA 0.146 4.315 4.170 -0.003 0.000 0.284 64 I C 0.169 176.315 176.117 0.048 0.000 1.124 64 I CA 0.504 61.890 61.300 0.144 0.000 1.417 64 I CB 0.309 38.372 38.000 0.106 0.000 1.396 64 I HN 0.636 nan 8.210 nan 0.000 0.571 65 E N 5.950 126.125 120.200 -0.042 0.000 2.336 65 E HA 0.428 4.777 4.350 -0.003 0.000 0.267 65 E C 0.279 176.640 176.600 -0.397 0.000 0.906 65 E CA -0.803 55.506 56.400 -0.151 0.000 0.781 65 E CB 1.483 31.136 29.700 -0.079 0.000 1.261 65 E HN 0.452 nan 8.360 nan 0.000 0.436 66 R N 1.199 121.337 120.500 -0.604 0.000 2.193 66 R HA -0.159 4.179 4.340 -0.003 0.000 0.229 66 R C 1.976 177.927 176.300 -0.581 0.000 1.110 66 R CA 1.404 56.872 56.100 -1.054 0.000 0.988 66 R CB -0.259 29.591 30.300 -0.749 0.000 0.871 66 R HN 0.441 nan 8.270 nan 0.000 0.458 67 K N 0.615 120.837 120.400 -0.296 0.000 2.362 67 K HA -0.114 4.204 4.320 -0.003 0.000 0.200 67 K C 0.655 177.204 176.600 -0.085 0.000 1.046 67 K CA 1.646 57.847 56.287 -0.143 0.000 0.952 67 K CB 0.184 32.634 32.500 -0.085 0.000 0.753 67 K HN 0.039 nan 8.250 nan 0.000 0.466 68 D N 0.326 120.654 120.400 -0.121 0.000 2.289 68 D HA -0.041 4.597 4.640 -0.003 0.000 0.207 68 D C 1.353 177.666 176.300 0.022 0.000 0.966 68 D CA 0.449 54.379 54.000 -0.116 0.000 0.868 68 D CB -0.077 40.459 40.800 -0.439 0.000 0.943 68 D HN 0.165 nan 8.370 nan 0.000 0.514 69 F N 1.562 121.390 119.950 -0.204 0.000 2.287 69 F HA -0.122 4.404 4.527 -0.003 0.000 0.301 69 F C 2.389 178.122 175.800 -0.112 0.000 1.069 69 F CA 0.688 58.589 58.000 -0.166 0.000 1.372 69 F CB -0.566 38.353 39.000 -0.135 0.000 1.056 69 F HN -0.030 nan 8.300 nan 0.000 0.523 70 E N 0.413 120.675 120.200 0.104 0.000 2.122 70 E HA -0.109 4.239 4.350 -0.003 0.000 0.190 70 E C 2.170 178.815 176.600 0.075 0.000 0.977 70 E CA 0.887 57.323 56.400 0.060 0.000 0.820 70 E CB -0.158 29.569 29.700 0.044 0.000 0.770 70 E HN 0.243 nan 8.360 nan 0.000 0.462 71 K N -0.034 120.416 120.400 0.083 0.000 2.097 71 K HA -0.048 4.270 4.320 -0.003 0.000 0.206 71 K C 1.821 178.554 176.600 0.221 0.000 1.049 71 K CA 1.071 57.447 56.287 0.149 0.000 0.933 71 K CB -0.081 32.521 32.500 0.170 0.000 0.717 71 K HN 0.184 nan 8.250 nan 0.000 0.442 72 L N 0.236 121.505 121.223 0.077 0.000 2.376 72 L HA -0.082 4.256 4.340 -0.003 0.000 0.219 72 L C 1.892 178.948 176.870 0.311 0.000 1.133 72 L CA 0.875 55.770 54.840 0.091 0.000 0.816 72 L CB -0.114 41.860 42.059 -0.142 0.000 0.933 72 L HN 0.075 nan 8.230 nan 0.000 0.449 73 K N 0.183 120.700 120.400 0.193 0.000 2.367 73 K HA -0.014 4.305 4.320 -0.003 0.000 0.194 73 K C 1.330 178.031 176.600 0.168 0.000 1.027 73 K CA 0.251 56.637 56.287 0.166 0.000 1.075 73 K CB 0.392 32.883 32.500 -0.015 0.000 0.845 73 K HN 0.415 nan 8.250 nan 0.000 0.529 74 Q N -0.456 119.446 119.800 0.171 0.000 2.127 74 Q HA 0.218 4.556 4.340 -0.003 0.000 0.222 74 Q C -0.373 175.700 176.000 0.121 0.000 0.794 74 Q CA -0.335 55.542 55.803 0.123 0.000 1.010 74 Q CB 0.578 29.369 28.738 0.090 0.000 1.170 74 Q HN -0.020 nan 8.270 nan 0.000 0.479 75 N N 0.455 119.261 118.700 0.176 0.000 2.571 75 N HA 0.367 5.106 4.740 -0.003 0.000 0.273 75 N C -1.317 174.172 175.510 -0.035 0.000 1.340 75 N CA -0.812 52.259 53.050 0.035 0.000 0.789 75 N CB 1.703 40.177 38.487 -0.021 0.000 1.514 75 N HN -0.070 nan 8.380 nan 0.000 0.499 76 K N 1.296 121.548 120.400 -0.246 0.000 2.183 76 K HA 0.433 4.751 4.320 -0.003 0.000 0.274 76 K C -1.103 175.175 176.600 -0.536 0.000 1.009 76 K CA -0.157 55.982 56.287 -0.246 0.000 0.888 76 K CB 0.528 32.918 32.500 -0.183 0.000 1.078 76 K HN 0.492 nan 8.250 nan 0.000 0.459 77 Y N -0.274 119.968 120.300 -0.096 0.000 2.512 77 Y HA 0.365 4.913 4.550 -0.003 0.000 0.348 77 Y C 0.142 175.962 175.900 -0.133 0.000 0.990 77 Y CA -1.112 56.934 58.100 -0.090 0.000 1.033 77 Y CB 1.856 40.303 38.460 -0.022 0.000 1.259 77 Y HN 0.275 nan 8.280 nan 0.000 0.461 78 V N -0.222 119.708 119.914 0.027 0.000 2.994 78 V HA 0.909 5.028 4.120 -0.003 0.000 0.318 78 V C -0.904 175.329 176.094 0.232 0.000 1.085 78 V CA -1.044 61.293 62.300 0.061 0.000 0.998 78 V CB 1.671 33.506 31.823 0.019 0.000 1.063 78 V HN 0.473 nan 8.190 nan 0.000 0.447 79 V N 2.183 122.265 119.914 0.279 0.000 2.656 79 V HA 0.834 4.952 4.120 -0.003 0.000 0.307 79 V C 0.047 176.262 176.094 0.203 0.000 1.051 79 V CA 0.253 62.709 62.300 0.259 0.000 0.893 79 V CB 1.788 33.674 31.823 0.104 0.000 0.999 79 V HN 1.361 nan 8.190 nan 0.000 0.426 80 S N 2.021 117.742 115.700 0.036 0.000 2.697 80 S HA 0.677 5.145 4.470 -0.003 0.000 0.289 80 S C -0.736 173.781 174.600 -0.138 0.000 1.149 80 S CA -0.895 57.204 58.200 -0.167 0.000 0.850 80 S CB 1.953 64.752 63.200 -0.668 0.000 1.151 80 S HN 0.805 nan 8.310 nan 0.000 0.491 81 E N 0.770 120.873 120.200 -0.162 0.000 2.398 81 E HA 0.108 4.456 4.350 -0.003 0.000 0.263 81 E C -0.683 175.815 176.600 -0.170 0.000 1.046 81 E CA -0.270 56.039 56.400 -0.151 0.000 0.908 81 E CB 0.433 30.028 29.700 -0.174 0.000 0.963 81 E HN 0.690 nan 8.360 nan 0.000 0.431 82 K N 2.598 122.926 120.400 -0.120 0.000 2.250 82 K HA 0.138 4.456 4.320 -0.003 0.000 0.280 82 K C -0.835 175.705 176.600 -0.100 0.000 1.098 82 K CA -0.298 55.915 56.287 -0.124 0.000 0.916 82 K CB 0.200 32.652 32.500 -0.080 0.000 1.209 82 K HN 0.432 nan 8.250 nan 0.000 0.461 83 T N 3.320 117.805 114.554 -0.116 0.000 2.916 83 T HA -0.050 4.298 4.350 -0.003 0.000 0.303 83 T C -0.203 174.489 174.700 -0.013 0.000 1.025 83 T CA -0.045 62.009 62.100 -0.076 0.000 1.142 83 T CB 0.616 69.426 68.868 -0.096 0.000 0.947 83 T HN 0.537 nan 8.240 nan 0.000 0.544 84 D N 1.837 122.251 120.400 0.023 0.000 2.467 84 D HA 0.535 5.173 4.640 -0.003 0.000 0.220 84 D C 0.436 176.763 176.300 0.046 0.000 1.103 84 D CA -0.242 53.777 54.000 0.031 0.000 0.886 84 D CB -0.194 40.628 40.800 0.037 0.000 1.025 84 D HN 0.645 nan 8.370 nan 0.000 0.514 85 G N 2.345 111.164 108.800 0.031 0.000 3.000 85 G HA2 0.455 4.413 3.960 -0.003 0.000 0.170 85 G HA3 0.455 4.413 3.960 -0.003 0.000 0.170 85 G C -0.926 173.986 174.900 0.021 0.000 1.160 85 G CA -0.626 44.500 45.100 0.044 0.000 0.945 85 G HN 0.381 nan 8.290 nan 0.000 0.593 86 I N 0.499 121.080 120.570 0.019 0.000 2.530 86 I HA 0.483 4.651 4.170 -0.003 0.000 0.297 86 I C 0.032 176.015 176.117 -0.224 0.000 1.011 86 I CA -0.891 60.323 61.300 -0.144 0.000 1.107 86 I CB 2.206 40.062 38.000 -0.241 0.000 1.285 86 I HN 0.326 nan 8.210 nan 0.000 0.436 87 R N 4.537 124.881 120.500 -0.260 0.000 2.449 87 R HA 0.395 4.733 4.340 -0.003 0.000 0.296 87 R C -1.860 174.253 176.300 -0.311 0.000 1.047 87 R CA 0.636 56.645 56.100 -0.151 0.000 1.018 87 R CB 0.035 30.299 30.300 -0.059 0.000 0.962 87 R HN 0.341 nan 8.270 nan 0.000 0.428 88 F N 3.272 123.268 119.950 0.075 0.000 2.588 88 F HA 0.416 4.942 4.527 -0.002 0.000 0.310 88 F C -0.261 175.679 175.800 0.233 0.000 1.082 88 F CA -1.080 57.042 58.000 0.203 0.000 0.929 88 F CB 1.742 40.972 39.000 0.383 0.000 1.254 88 F HN 0.337 nan 8.300 nan 0.000 0.455 89 M N 3.494 123.330 119.600 0.394 0.000 2.144 89 M HA 0.408 4.886 4.480 -0.003 0.000 0.356 89 M C -0.628 175.785 176.300 0.188 0.000 1.217 89 M CA -0.030 55.419 55.300 0.249 0.000 1.087 89 M CB 0.838 33.505 32.600 0.111 0.000 1.609 89 M HN 0.600 nan 8.290 nan 0.000 0.467 90 M N 4.673 124.323 119.600 0.083 0.000 2.144 90 M HA 0.391 4.869 4.480 -0.003 0.000 0.356 90 M C -1.800 174.373 176.300 -0.211 0.000 1.217 90 M CA -0.237 54.913 55.300 -0.251 0.000 1.087 90 M CB 0.556 32.848 32.600 -0.513 0.000 1.609 90 M HN 0.663 nan 8.290 nan 0.000 0.467 91 F N 6.387 126.045 119.950 -0.486 0.000 2.496 91 F HA 0.529 5.055 4.527 -0.003 0.000 0.341 91 F C -2.151 173.413 175.800 -0.394 0.000 1.134 91 F CA -1.347 56.449 58.000 -0.341 0.000 0.968 91 F CB 0.792 39.688 39.000 -0.173 0.000 1.205 91 F HN 0.412 nan 8.300 nan 0.000 0.436 92 F N 4.405 124.026 119.950 -0.547 0.000 2.415 92 F HA 0.670 5.195 4.527 -0.003 0.000 0.348 92 F C 0.576 176.021 175.800 -0.592 0.000 1.119 92 F CA -0.316 57.375 58.000 -0.515 0.000 1.069 92 F CB 1.926 40.524 39.000 -0.670 0.000 1.124 92 F HN 0.521 nan 8.300 nan 0.000 0.472 93 T N 2.331 116.759 114.554 -0.210 0.000 2.653 93 T HA 0.517 4.865 4.350 -0.003 0.000 0.306 93 T C -1.491 173.196 174.700 -0.022 0.000 1.426 93 T CA -0.855 61.092 62.100 -0.256 0.000 1.008 93 T CB 1.276 69.680 68.868 -0.773 0.000 1.692 93 T HN 0.574 nan 8.240 nan 0.000 0.483 94 R N 1.015 121.487 120.500 -0.047 0.000 2.480 94 R HA 0.696 5.034 4.340 -0.003 0.000 0.306 94 R C -1.456 174.822 176.300 -0.036 0.000 0.958 94 R CA -0.619 55.470 56.100 -0.019 0.000 0.861 94 R CB 2.020 32.313 30.300 -0.010 0.000 1.171 94 R HN 0.322 nan 8.270 nan 0.000 0.445 95 V N 5.196 125.117 119.914 0.011 0.000 2.357 95 V HA 0.300 4.419 4.120 -0.003 0.000 0.284 95 V C -0.242 175.957 176.094 0.175 0.000 1.018 95 V CA -0.539 61.748 62.300 -0.022 0.000 0.841 95 V CB 0.742 32.574 31.823 0.014 0.000 0.991 95 V HN 0.805 nan 8.190 nan 0.000 0.437 96 F N 4.263 124.272 119.950 0.098 0.000 3.027 96 F HA -0.199 4.327 4.527 -0.002 0.000 0.276 96 F C 1.578 177.505 175.800 0.212 0.000 0.967 96 F CA 1.290 59.369 58.000 0.131 0.000 0.929 96 F CB -1.572 37.495 39.000 0.112 0.000 0.873 96 F HN 0.922 nan 8.300 nan 0.000 0.787 97 G N -2.022 106.885 108.800 0.178 0.000 2.284 97 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.247 97 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.247 97 G C 0.174 175.041 174.900 -0.055 0.000 1.012 97 G CA 0.009 45.115 45.100 0.010 0.000 0.618 97 G HN 0.429 nan 8.290 nan 0.000 0.521 98 F N 1.584 121.517 119.950 -0.027 0.000 2.399 98 F HA 0.576 5.101 4.527 -0.005 0.000 0.334 98 F C 0.996 176.697 175.800 -0.166 0.000 1.097 98 F CA -0.734 57.212 58.000 -0.089 0.000 1.076 98 F CB 1.212 40.175 39.000 -0.061 0.000 1.162 98 F HN -0.158 nan 8.300 nan 0.000 0.495 99 K N 2.322 122.653 120.400 -0.116 0.000 2.382 99 K HA 0.305 4.623 4.320 -0.003 0.000 0.286 99 K C -1.005 175.390 176.600 -0.342 0.000 1.062 99 K CA -0.044 55.935 56.287 -0.514 0.000 1.000 99 K CB 0.337 32.107 32.500 -1.217 0.000 0.954 99 K HN 0.297 nan 8.250 nan 0.000 0.470 100 V N 3.940 123.796 119.914 -0.097 0.000 2.448 100 V HA 0.116 4.235 4.120 -0.003 0.000 0.295 100 V C -0.431 175.729 176.094 0.110 0.000 1.025 100 V CA -1.050 61.245 62.300 -0.007 0.000 0.859 100 V CB 1.609 33.405 31.823 -0.044 0.000 0.988 100 V HN 0.857 nan 8.190 nan 0.000 0.431 101 C N 6.330 125.708 119.300 0.129 0.000 2.225 101 C HA 0.693 5.151 4.460 -0.003 0.000 0.328 101 C C 0.892 175.758 174.990 -0.206 0.000 1.187 101 C CA -0.275 58.683 59.018 -0.101 0.000 1.665 101 C CB -0.751 27.004 27.740 0.025 0.000 2.253 101 C HN 1.007 nan 8.230 nan 0.000 0.497 102 T N 5.080 119.484 114.554 -0.250 0.000 2.902 102 T HA 0.643 4.991 4.350 -0.003 0.000 0.283 102 T C -0.242 174.343 174.700 -0.192 0.000 1.009 102 T CA -0.665 61.345 62.100 -0.149 0.000 1.051 102 T CB 1.251 70.104 68.868 -0.025 0.000 0.999 102 T HN 0.755 nan 8.240 nan 0.000 0.474 103 I N -0.301 120.172 120.570 -0.163 0.000 2.437 103 I HA 0.731 4.899 4.170 -0.003 0.000 0.298 103 I C -0.965 175.217 176.117 0.107 0.000 0.984 103 I CA -1.416 59.798 61.300 -0.144 0.000 1.214 103 I CB 1.093 38.795 38.000 -0.497 0.000 1.365 103 I HN 0.582 nan 8.210 nan 0.000 0.469 104 I N 4.550 125.320 120.570 0.334 0.000 2.478 104 I HA 0.266 4.434 4.170 -0.003 0.000 0.287 104 I C -0.799 175.616 176.117 0.497 0.000 1.042 104 I CA -0.593 60.910 61.300 0.338 0.000 1.067 104 I CB 1.908 39.991 38.000 0.139 0.000 1.233 104 I HN 0.729 nan 8.210 nan 0.000 0.431 105 D N 5.454 126.101 120.400 0.411 0.000 2.451 105 D HA 0.244 4.882 4.640 -0.003 0.000 0.259 105 D C 0.895 177.190 176.300 -0.007 0.000 1.201 105 D CA -0.533 53.486 54.000 0.031 0.000 1.028 105 D CB 0.821 41.531 40.800 -0.149 0.000 1.095 105 D HN 0.299 nan 8.370 nan 0.000 0.539 106 R N -0.315 120.137 120.500 -0.081 0.000 2.193 106 R HA -0.049 4.290 4.340 -0.003 0.000 0.229 106 R C 1.486 177.760 176.300 -0.044 0.000 1.110 106 R CA 1.208 57.272 56.100 -0.059 0.000 0.988 106 R CB -0.570 29.683 30.300 -0.078 0.000 0.871 106 R HN 0.589 nan 8.270 nan 0.000 0.458 107 A N 0.573 123.374 122.820 -0.031 0.000 2.251 107 A HA 0.110 4.428 4.320 -0.003 0.000 0.209 107 A C 0.666 178.244 177.584 -0.009 0.000 1.187 107 A CA 0.025 52.050 52.037 -0.021 0.000 0.823 107 A CB 0.105 19.101 19.000 -0.008 0.000 0.846 107 A HN 0.197 nan 8.150 nan 0.000 0.486 108 M N -0.971 118.628 119.600 -0.001 0.000 2.818 108 M HA -0.123 4.355 4.480 -0.003 0.000 0.204 108 M C -0.176 176.112 176.300 -0.019 0.000 0.552 108 M CA 0.962 56.259 55.300 -0.004 0.000 0.687 108 M CB -3.399 29.194 32.600 -0.012 0.000 2.512 108 M HN 0.270 nan 8.290 nan 0.000 0.563 109 T N 1.041 115.585 114.554 -0.018 0.000 2.794 109 T HA 0.519 4.867 4.350 -0.003 0.000 0.296 109 T C 0.750 175.321 174.700 -0.215 0.000 0.949 109 T CA -0.475 61.551 62.100 -0.124 0.000 1.101 109 T CB 1.622 70.435 68.868 -0.092 0.000 0.905 109 T HN 0.163 nan 8.240 nan 0.000 0.516 110 V N 4.860 124.592 119.914 -0.304 0.000 2.439 110 V HA 0.407 4.526 4.120 -0.003 0.000 0.282 110 V C -0.776 175.001 176.094 -0.528 0.000 1.039 110 V CA -0.743 61.399 62.300 -0.264 0.000 0.913 110 V CB 0.203 31.960 31.823 -0.110 0.000 0.983 110 V HN 0.750 nan 8.190 nan 0.000 0.460 111 Y N 3.394 123.687 120.300 -0.011 0.000 2.509 111 Y HA 0.600 5.148 4.550 -0.003 0.000 0.341 111 Y C 0.101 175.941 175.900 -0.100 0.000 1.038 111 Y CA -1.079 56.983 58.100 -0.064 0.000 1.089 111 Y CB 1.488 39.869 38.460 -0.133 0.000 1.241 111 Y HN 0.401 nan 8.280 nan 0.000 0.468 112 L N 3.668 124.938 121.223 0.078 0.000 2.313 112 L HA 0.234 4.572 4.340 -0.003 0.000 0.282 112 L C -0.653 176.165 176.870 -0.086 0.000 1.092 112 L CA -0.386 54.447 54.840 -0.012 0.000 0.831 112 L CB 0.581 42.642 42.059 0.004 0.000 1.159 112 L HN 0.423 nan 8.230 nan 0.000 0.442 113 L N 7.543 128.653 121.223 -0.188 0.000 2.435 113 L HA 0.457 4.795 4.340 -0.003 0.000 0.253 113 L C -2.323 174.312 176.870 -0.391 0.000 1.087 113 L CA -1.573 53.061 54.840 -0.343 0.000 0.950 113 L CB 0.757 42.546 42.059 -0.450 0.000 1.304 113 L HN 0.259 nan 8.230 nan 0.000 0.453 114 P HA 0.203 nan 4.420 nan 0.000 0.274 114 P C -0.970 176.251 177.300 -0.132 0.000 1.291 114 P CA 0.272 63.300 63.100 -0.121 0.000 0.815 114 P CB 0.046 31.700 31.700 -0.076 0.000 0.897 115 F N 1.674 121.717 119.950 0.154 0.000 2.380 115 F HA 0.408 4.933 4.527 -0.003 0.000 0.319 115 F C 2.009 177.948 175.800 0.231 0.000 1.113 115 F CA -0.426 57.716 58.000 0.238 0.000 1.056 115 F CB 1.053 40.285 39.000 0.386 0.000 1.289 115 F HN 0.167 nan 8.300 nan 0.000 0.515 116 K N 0.377 121.026 120.400 0.414 0.000 2.020 116 K HA 0.028 4.346 4.320 -0.003 0.000 0.206 116 K C 0.418 177.162 176.600 0.240 0.000 1.038 116 K CA 0.848 57.275 56.287 0.234 0.000 0.947 116 K CB -0.047 32.528 32.500 0.124 0.000 0.744 116 K HN 0.477 nan 8.250 nan 0.000 0.442 117 N N 1.645 120.456 118.700 0.184 0.000 3.052 117 N HA 0.144 4.882 4.740 -0.003 0.000 0.302 117 N C -0.926 174.778 175.510 0.324 0.000 1.332 117 N CA 0.162 53.269 53.050 0.095 0.000 1.129 117 N CB 0.047 38.413 38.487 -0.201 0.000 1.436 117 N HN 0.187 nan 8.380 nan 0.000 0.536 118 I N 1.271 122.103 120.570 0.437 0.000 2.395 118 I HA 0.187 4.355 4.170 -0.003 0.000 0.289 118 I C -1.858 174.380 176.117 0.202 0.000 1.023 118 I CA -1.879 59.621 61.300 0.333 0.000 1.350 118 I CB 0.836 38.950 38.000 0.190 0.000 1.409 118 I HN -0.122 nan 8.210 nan 0.000 0.507 119 P HA 0.002 nan 4.420 nan 0.000 0.263 119 P C 0.146 177.442 177.300 -0.006 0.000 1.195 119 P CA -0.105 63.000 63.100 0.009 0.000 0.762 119 P CB 0.413 32.079 31.700 -0.057 0.000 0.799 120 R N 3.159 123.739 120.500 0.133 0.000 2.285 120 R HA -0.052 4.286 4.340 -0.003 0.000 0.213 120 R C 1.420 177.822 176.300 0.169 0.000 1.068 120 R CA 0.790 57.075 56.100 0.308 0.000 1.004 120 R CB -1.095 29.341 30.300 0.227 0.000 0.873 120 R HN 0.287 nan 8.270 nan 0.000 0.467 121 V N 0.718 120.635 119.914 0.006 0.000 2.759 121 V HA -0.102 4.016 4.120 -0.003 0.000 0.256 121 V C 1.701 177.715 176.094 -0.133 0.000 1.080 121 V CA 1.232 63.510 62.300 -0.037 0.000 1.101 121 V CB -0.202 31.594 31.823 -0.045 0.000 0.698 121 V HN 0.345 nan 8.190 nan 0.000 0.477 122 L N -0.616 120.409 121.223 -0.330 0.000 2.131 122 L HA -0.038 4.300 4.340 -0.003 0.000 0.210 122 L C 1.967 178.489 176.870 -0.579 0.000 1.092 122 L CA 1.915 56.393 54.840 -0.604 0.000 0.759 122 L CB -0.789 40.610 42.059 -1.099 0.000 0.903 122 L HN 0.351 nan 8.230 nan 0.000 0.435 123 F N -0.690 119.163 119.950 -0.161 0.000 2.722 123 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 123 F C 2.228 177.977 175.800 -0.085 0.000 1.175 123 F CA 0.531 58.477 58.000 -0.090 0.000 1.462 123 F CB -0.821 38.148 39.000 -0.051 0.000 1.111 123 F HN 0.225 nan 8.300 nan 0.000 0.592 124 Q N 0.072 119.888 119.800 0.026 0.000 2.435 124 Q HA 0.199 4.538 4.340 -0.003 0.000 0.207 124 Q C 0.688 176.692 176.000 0.007 0.000 0.956 124 Q CA 0.636 56.449 55.803 0.017 0.000 0.917 124 Q CB 0.184 28.922 28.738 0.001 0.000 0.997 124 Q HN 0.368 nan 8.270 nan 0.000 0.497 125 G N 0.418 109.203 108.800 -0.026 0.000 2.486 125 G HA2 0.000 3.959 3.960 -0.003 0.000 0.220 125 G HA3 0.000 3.959 3.960 -0.003 0.000 0.220 125 G C -0.972 173.935 174.900 0.012 0.000 1.313 125 G CA -0.797 44.321 45.100 0.031 0.000 1.187 125 G HN -0.011 nan 8.290 nan 0.000 0.599 126 S N 0.961 116.644 115.700 -0.028 0.000 2.571 126 S HA 0.752 5.220 4.470 -0.003 0.000 0.284 126 S C -0.181 174.389 174.600 -0.049 0.000 1.128 126 S CA -0.658 57.459 58.200 -0.138 0.000 0.970 126 S CB 1.802 64.691 63.200 -0.519 0.000 1.039 126 S HN 0.609 nan 8.310 nan 0.000 0.485 127 I N 3.997 124.579 120.570 0.021 0.000 2.466 127 I HA 0.403 4.572 4.170 -0.003 0.000 0.279 127 I C -1.483 174.802 176.117 0.280 0.000 1.033 127 I CA -0.355 61.019 61.300 0.124 0.000 1.123 127 I CB 0.679 38.751 38.000 0.120 0.000 1.237 127 I HN 0.423 nan 8.210 nan 0.000 0.460 128 F N 3.238 123.279 119.950 0.152 0.000 2.480 128 F HA 0.444 4.969 4.527 -0.003 0.000 0.329 128 F C 0.323 176.210 175.800 0.146 0.000 1.091 128 F CA -1.490 56.588 58.000 0.130 0.000 0.972 128 F CB 1.173 40.238 39.000 0.108 0.000 1.150 128 F HN 0.288 nan 8.300 nan 0.000 0.467 129 D N 0.680 121.287 120.400 0.344 0.000 2.193 129 D HA 0.635 5.274 4.640 -0.003 0.000 0.244 129 D C 0.044 176.270 176.300 -0.123 0.000 1.064 129 D CA 0.218 54.353 54.000 0.225 0.000 0.845 129 D CB 1.753 42.748 40.800 0.325 0.000 1.148 129 D HN 0.765 nan 8.370 nan 0.000 0.464 130 G N 1.956 110.529 108.800 -0.378 0.000 2.554 130 G HA2 0.354 4.312 3.960 -0.003 0.000 0.306 130 G HA3 0.354 4.312 3.960 -0.003 0.000 0.306 130 G C -1.349 172.868 174.900 -1.139 0.000 1.320 130 G CA -0.566 43.742 45.100 -1.319 0.000 0.800 130 G HN 0.270 nan 8.290 nan 0.000 0.481 131 E N 0.507 120.021 120.200 -1.142 0.000 2.158 131 E HA 0.324 4.672 4.350 -0.003 0.000 0.271 131 E C -0.542 175.711 176.600 -0.578 0.000 0.911 131 E CA -0.619 55.481 56.400 -0.499 0.000 0.767 131 E CB 2.350 31.973 29.700 -0.128 0.000 1.120 131 E HN 0.384 nan 8.360 nan 0.000 0.405 132 L N 3.831 125.015 121.223 -0.064 0.000 2.410 132 L HA 0.203 4.542 4.340 -0.003 0.000 0.273 132 L C 0.167 177.136 176.870 0.166 0.000 1.152 132 L CA 0.061 55.024 54.840 0.206 0.000 0.855 132 L CB 0.068 42.461 42.059 0.557 0.000 1.129 132 L HN 0.778 nan 8.230 nan 0.000 0.463 133 C N 2.891 122.279 119.300 0.146 0.000 3.276 133 C HA 0.749 5.207 4.460 -0.003 0.000 0.370 133 C C -0.820 174.090 174.990 -0.133 0.000 1.624 133 C CA -0.789 58.254 59.018 0.041 0.000 1.179 133 C CB 1.628 29.402 27.740 0.057 0.000 1.909 133 C HN 0.464 nan 8.230 nan 0.000 0.434 134 V N 1.685 121.516 119.914 -0.138 0.000 2.638 134 V HA 0.451 4.570 4.120 -0.003 0.000 0.306 134 V C -0.953 175.052 176.094 -0.147 0.000 1.052 134 V CA 0.192 62.308 62.300 -0.307 0.000 0.885 134 V CB 1.594 33.220 31.823 -0.327 0.000 0.999 134 V HN 0.972 nan 8.190 nan 0.000 0.424 135 D N 4.270 124.569 120.400 -0.167 0.000 2.336 135 D HA 0.231 4.869 4.640 -0.003 0.000 0.249 135 D C 1.194 177.352 176.300 -0.236 0.000 1.213 135 D CA -0.124 53.727 54.000 -0.248 0.000 0.870 135 D CB 1.312 42.009 40.800 -0.171 0.000 1.076 135 D HN 0.501 nan 8.370 nan 0.000 0.483 136 I N 3.306 123.674 120.570 -0.337 0.000 2.236 136 I HA -0.326 3.843 4.170 -0.003 0.000 0.249 136 I C 2.095 178.121 176.117 -0.151 0.000 1.102 136 I CA 0.964 62.104 61.300 -0.267 0.000 1.365 136 I CB 0.197 37.986 38.000 -0.352 0.000 1.051 136 I HN 0.379 nan 8.210 nan 0.000 0.420 137 V N 0.771 120.589 119.914 -0.160 0.000 2.488 137 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 137 V C 1.926 177.981 176.094 -0.065 0.000 1.046 137 V CA 1.966 64.204 62.300 -0.104 0.000 1.053 137 V CB -0.594 31.162 31.823 -0.111 0.000 0.679 137 V HN 0.587 nan 8.190 nan 0.000 0.458 138 E N -0.490 119.671 120.200 -0.064 0.000 2.562 138 E HA 0.129 4.477 4.350 -0.003 0.000 0.214 138 E C 0.120 176.715 176.600 -0.009 0.000 0.979 138 E CA -0.291 56.094 56.400 -0.025 0.000 1.002 138 E CB 0.149 29.843 29.700 -0.011 0.000 1.048 138 E HN 0.450 nan 8.360 nan 0.000 0.488 139 K N 1.391 121.773 120.400 -0.029 0.000 3.096 139 K HA -0.184 4.135 4.320 -0.003 0.000 0.266 139 K C -0.880 175.738 176.600 0.029 0.000 1.043 139 K CA 0.811 57.092 56.287 -0.010 0.000 0.758 139 K CB -1.221 31.286 32.500 0.011 0.000 1.260 139 K HN 0.218 nan 8.250 nan 0.000 0.481 140 K N -0.109 120.308 120.400 0.027 0.000 2.395 140 K HA 0.457 4.775 4.320 -0.003 0.000 0.247 140 K C -0.238 176.424 176.600 0.103 0.000 0.973 140 K CA -1.032 55.331 56.287 0.127 0.000 0.828 140 K CB 0.953 33.528 32.500 0.125 0.000 1.272 140 K HN -0.147 nan 8.250 nan 0.000 0.439 141 F N 1.167 121.160 119.950 0.072 0.000 2.450 141 F HA 0.342 4.867 4.527 -0.002 0.000 0.339 141 F C 0.713 176.594 175.800 0.135 0.000 1.146 141 F CA 0.362 58.420 58.000 0.096 0.000 1.267 141 F CB 0.949 39.993 39.000 0.074 0.000 1.178 141 F HN 0.549 nan 8.300 nan 0.000 0.585 142 A N 2.324 125.321 122.820 0.294 0.000 2.566 142 A HA 0.760 5.078 4.320 -0.003 0.000 0.292 142 A C -2.111 175.666 177.584 0.322 0.000 1.112 142 A CA -0.539 51.676 52.037 0.296 0.000 0.707 142 A CB 1.213 20.373 19.000 0.267 0.000 1.302 142 A HN 0.547 nan 8.150 nan 0.000 0.409 143 F N 1.299 121.346 119.950 0.161 0.000 2.553 143 F HA 0.553 5.078 4.527 -0.003 0.000 0.335 143 F C -0.900 174.891 175.800 -0.016 0.000 1.148 143 F CA -0.587 57.466 58.000 0.089 0.000 0.963 143 F CB 1.829 40.897 39.000 0.114 0.000 1.217 143 F HN 0.325 nan 8.300 nan 0.000 0.441 144 V N 7.460 127.212 119.914 -0.270 0.000 2.385 144 V HA 0.247 4.365 4.120 -0.003 0.000 0.269 144 V C 0.215 176.140 176.094 -0.282 0.000 1.043 144 V CA -0.588 61.588 62.300 -0.207 0.000 0.906 144 V CB 1.064 32.728 31.823 -0.265 0.000 0.995 144 V HN 0.584 nan 8.190 nan 0.000 0.467 145 L N 5.431 126.591 121.223 -0.106 0.000 2.367 145 L HA 0.272 4.610 4.340 -0.003 0.000 0.275 145 L C 0.581 177.634 176.870 0.305 0.000 1.129 145 L CA 0.076 54.902 54.840 -0.023 0.000 0.839 145 L CB 0.516 42.479 42.059 -0.160 0.000 1.133 145 L HN 0.575 nan 8.230 nan 0.000 0.453 146 F N -0.148 120.020 119.950 0.362 0.000 2.559 146 F HA 0.300 4.826 4.527 -0.003 0.000 0.286 146 F C 0.653 176.945 175.800 0.821 0.000 1.108 146 F CA -0.271 58.072 58.000 0.571 0.000 1.436 146 F CB 0.001 39.263 39.000 0.435 0.000 1.130 146 F HN 0.418 nan 8.300 nan 0.000 0.584 147 D N -1.670 119.125 120.400 0.658 0.000 2.808 147 D HA 0.559 5.197 4.640 -0.003 0.000 0.294 147 D C -1.673 174.786 176.300 0.264 0.000 1.278 147 D CA -0.338 53.959 54.000 0.496 0.000 0.756 147 D CB 1.313 42.378 40.800 0.440 0.000 1.271 147 D HN 0.061 nan 8.370 nan 0.000 0.425 148 A N 0.268 123.216 122.820 0.213 0.000 2.475 148 A HA 0.656 4.974 4.320 -0.003 0.000 0.301 148 A C 0.009 177.740 177.584 0.245 0.000 1.059 148 A CA -0.406 51.776 52.037 0.243 0.000 0.710 148 A CB 1.694 20.758 19.000 0.106 0.000 1.288 148 A HN 0.292 nan 8.150 nan 0.000 0.408 149 V N 0.847 120.927 119.914 0.276 0.000 2.908 149 V HA 0.172 4.290 4.120 -0.003 0.000 0.240 149 V C 0.163 176.373 176.094 0.193 0.000 1.117 149 V CA 0.738 63.173 62.300 0.225 0.000 1.133 149 V CB 0.505 32.465 31.823 0.228 0.000 0.857 149 V HN 0.595 nan 8.190 nan 0.000 0.478 150 V N 0.852 120.890 119.914 0.208 0.000 2.623 150 V HA 0.513 4.631 4.120 -0.003 0.000 0.304 150 V C -0.963 175.246 176.094 0.192 0.000 1.054 150 V CA -0.527 61.870 62.300 0.162 0.000 0.882 150 V CB 2.227 34.130 31.823 0.133 0.000 1.002 150 V HN 0.060 nan 8.190 nan 0.000 0.424 151 V N 2.916 122.925 119.914 0.160 0.000 2.417 151 V HA 0.382 4.500 4.120 -0.003 0.000 0.291 151 V C 0.700 176.823 176.094 0.049 0.000 1.024 151 V CA -0.452 61.946 62.300 0.164 0.000 0.861 151 V CB 1.458 33.364 31.823 0.139 0.000 0.985 151 V HN 1.055 nan 8.190 nan 0.000 0.436 152 S N 4.044 119.729 115.700 -0.025 0.000 3.425 152 S HA -0.233 4.235 4.470 -0.003 0.000 0.377 152 S C 1.474 176.067 174.600 -0.012 0.000 0.989 152 S CA 1.508 59.675 58.200 -0.055 0.000 1.183 152 S CB -1.275 61.889 63.200 -0.060 0.000 0.908 152 S HN 2.055 nan 8.310 nan 0.000 0.472 153 G N -2.177 106.630 108.800 0.012 0.000 2.254 153 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.225 153 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.225 153 G C 0.064 174.989 174.900 0.042 0.000 1.003 153 G CA -0.188 44.930 45.100 0.030 0.000 0.622 153 G HN 1.093 nan 8.290 nan 0.000 0.507 154 V N 2.603 122.542 119.914 0.043 0.000 2.383 154 V HA 0.506 4.625 4.120 -0.003 0.000 0.275 154 V C 0.779 176.913 176.094 0.067 0.000 1.036 154 V CA 0.111 62.439 62.300 0.048 0.000 0.889 154 V CB 1.431 33.276 31.823 0.038 0.000 0.985 154 V HN 0.282 nan 8.190 nan 0.000 0.459 155 T N 4.775 119.368 114.554 0.066 0.000 2.754 155 T HA 0.075 4.423 4.350 -0.003 0.000 0.282 155 T C 1.063 175.807 174.700 0.073 0.000 0.923 155 T CA 0.026 62.172 62.100 0.078 0.000 1.164 155 T CB 0.646 69.555 68.868 0.068 0.000 0.873 155 T HN 0.735 nan 8.240 nan 0.000 0.537 156 V N 1.417 121.385 119.914 0.090 0.000 3.649 156 V HA 0.025 4.143 4.120 -0.003 0.000 0.275 156 V C 2.059 178.198 176.094 0.075 0.000 1.281 156 V CA 0.638 62.986 62.300 0.080 0.000 1.143 156 V CB -0.692 31.184 31.823 0.089 0.000 0.892 156 V HN 0.820 nan 8.190 nan 0.000 0.441 157 S N 0.295 116.042 115.700 0.079 0.000 2.493 157 S HA -0.146 4.322 4.470 -0.003 0.000 0.243 157 S C 1.649 176.262 174.600 0.021 0.000 0.991 157 S CA 1.157 59.396 58.200 0.064 0.000 0.957 157 S CB -0.436 62.808 63.200 0.074 0.000 0.756 157 S HN 0.685 nan 8.310 nan 0.000 0.521 158 Q N 0.046 119.855 119.800 0.016 0.000 2.282 158 Q HA 0.398 4.736 4.340 -0.003 0.000 0.206 158 Q C 0.341 176.342 176.000 0.001 0.000 0.878 158 Q CA 0.026 55.828 55.803 -0.003 0.000 0.944 158 Q CB -0.103 28.631 28.738 -0.006 0.000 1.100 158 Q HN 0.614 nan 8.270 nan 0.000 0.509 159 M N 2.263 121.873 119.600 0.016 0.000 2.232 159 M HA -0.014 4.465 4.480 -0.003 0.000 0.321 159 M C 0.485 176.787 176.300 0.003 0.000 1.101 159 M CA -0.166 55.144 55.300 0.017 0.000 1.181 159 M CB 0.351 32.974 32.600 0.039 0.000 1.432 159 M HN 0.020 nan 8.290 nan 0.000 0.457 160 D N 1.207 121.600 120.400 -0.010 0.000 2.363 160 D HA -0.025 4.613 4.640 -0.003 0.000 0.240 160 D C 0.668 176.954 176.300 -0.022 0.000 1.236 160 D CA -0.474 53.505 54.000 -0.035 0.000 0.927 160 D CB 0.518 41.287 40.800 -0.053 0.000 1.150 160 D HN 0.505 nan 8.370 nan 0.000 0.458 161 L N 1.335 122.518 121.223 -0.067 0.000 2.012 161 L HA -0.091 4.247 4.340 -0.003 0.000 0.210 161 L C 2.243 179.128 176.870 0.025 0.000 1.073 161 L CA 2.689 57.490 54.840 -0.064 0.000 0.748 161 L CB -1.292 40.625 42.059 -0.236 0.000 0.891 161 L HN 0.600 nan 8.230 nan 0.000 0.431 162 A N -1.451 121.365 122.820 -0.006 0.000 1.933 162 A HA -0.179 4.139 4.320 -0.003 0.000 0.218 162 A C 2.365 180.032 177.584 0.139 0.000 1.175 162 A CA 1.930 54.002 52.037 0.059 0.000 0.628 162 A CB -0.935 18.050 19.000 -0.024 0.000 0.814 162 A HN 0.567 nan 8.150 nan 0.000 0.444 163 S N -0.256 115.502 115.700 0.097 0.000 2.348 163 S HA -0.181 4.287 4.470 -0.003 0.000 0.221 163 S C 2.091 176.798 174.600 0.179 0.000 1.033 163 S CA 1.511 59.792 58.200 0.136 0.000 1.010 163 S CB -0.346 62.900 63.200 0.076 0.000 0.891 163 S HN 0.648 nan 8.310 nan 0.000 0.442 164 R N -0.127 120.461 120.500 0.146 0.000 2.081 164 R HA -0.060 4.278 4.340 -0.003 0.000 0.235 164 R C 2.089 178.480 176.300 0.153 0.000 1.131 164 R CA 1.492 57.674 56.100 0.137 0.000 0.960 164 R CB -0.551 29.828 30.300 0.133 0.000 0.856 164 R HN 0.354 nan 8.270 nan 0.000 0.436 165 F N 0.500 120.513 119.950 0.105 0.000 2.134 165 F HA -0.201 4.324 4.527 -0.003 0.000 0.299 165 F C 2.072 177.949 175.800 0.128 0.000 1.097 165 F CA 1.384 59.465 58.000 0.135 0.000 1.264 165 F CB -0.220 38.902 39.000 0.203 0.000 1.001 165 F HN -0.091 nan 8.300 nan 0.000 0.479 166 F N 0.442 120.481 119.950 0.149 0.000 2.206 166 F HA 0.025 4.551 4.527 -0.003 0.000 0.298 166 F C 2.271 178.045 175.800 -0.044 0.000 1.090 166 F CA 1.083 59.115 58.000 0.054 0.000 1.323 166 F CB -0.945 38.097 39.000 0.069 0.000 1.028 166 F HN -0.044 nan 8.300 nan 0.000 0.492 167 A N 0.754 123.576 122.820 0.002 0.000 1.908 167 A HA -0.260 4.058 4.320 -0.003 0.000 0.218 167 A C 2.397 179.846 177.584 -0.224 0.000 1.181 167 A CA 2.032 53.994 52.037 -0.125 0.000 0.627 167 A CB -0.956 18.045 19.000 0.001 0.000 0.818 167 A HN 0.599 nan 8.150 nan 0.000 0.445 168 M N -0.887 118.548 119.600 -0.275 0.000 2.099 168 M HA -0.144 4.334 4.480 -0.003 0.000 0.262 168 M C 2.178 178.215 176.300 -0.438 0.000 1.067 168 M CA 2.366 57.386 55.300 -0.467 0.000 1.124 168 M CB -0.205 31.944 32.600 -0.752 0.000 1.353 168 M HN 0.378 nan 8.290 nan 0.000 0.410 169 K N -0.184 119.946 120.400 -0.451 0.000 2.032 169 K HA -0.171 4.148 4.320 -0.003 0.000 0.209 169 K C 2.110 178.477 176.600 -0.387 0.000 1.048 169 K CA 1.532 57.546 56.287 -0.456 0.000 0.927 169 K CB -0.049 32.155 32.500 -0.493 0.000 0.712 169 K HN 0.315 nan 8.250 nan 0.000 0.441 170 R N 0.196 120.405 120.500 -0.485 0.000 2.075 170 R HA -0.079 4.260 4.340 -0.003 0.000 0.232 170 R C 2.475 178.620 176.300 -0.258 0.000 1.126 170 R CA 1.594 57.433 56.100 -0.434 0.000 0.963 170 R CB -0.529 29.397 30.300 -0.623 0.000 0.858 170 R HN 0.388 nan 8.270 nan 0.000 0.435 171 S N 0.477 116.045 115.700 -0.220 0.000 2.442 171 S HA -0.063 4.406 4.470 -0.003 0.000 0.236 171 S C 1.808 176.332 174.600 -0.126 0.000 1.007 171 S CA 0.845 58.957 58.200 -0.146 0.000 0.965 171 S CB -0.194 62.942 63.200 -0.106 0.000 0.773 171 S HN 0.245 nan 8.310 nan 0.000 0.504 172 L N 1.158 122.307 121.223 -0.124 0.000 2.667 172 L HA 0.276 4.614 4.340 -0.003 0.000 0.232 172 L C 2.115 178.998 176.870 0.020 0.000 1.138 172 L CA -0.029 54.778 54.840 -0.055 0.000 0.921 172 L CB -0.060 41.963 42.059 -0.061 0.000 1.180 172 L HN 0.396 nan 8.230 nan 0.000 0.487 173 K N -0.504 119.867 120.400 -0.047 0.000 2.218 173 K HA -0.175 4.143 4.320 -0.003 0.000 0.205 173 K C 1.137 177.747 176.600 0.016 0.000 1.046 173 K CA 1.282 57.549 56.287 -0.034 0.000 0.933 173 K CB -0.006 32.442 32.500 -0.085 0.000 0.728 173 K HN 0.160 nan 8.250 nan 0.000 0.454 174 E N 0.353 120.570 120.200 0.029 0.000 2.472 174 E HA 0.057 4.405 4.350 -0.003 0.000 0.196 174 E C -0.342 176.289 176.600 0.051 0.000 1.033 174 E CA -0.239 56.177 56.400 0.028 0.000 0.886 174 E CB -0.055 29.651 29.700 0.010 0.000 0.944 174 E HN 0.310 nan 8.360 nan 0.000 0.492 175 F N 2.550 122.478 119.950 -0.037 0.000 2.538 175 F HA 0.076 4.601 4.527 -0.003 0.000 0.371 175 F C 0.227 176.023 175.800 -0.008 0.000 1.087 175 F CA 0.164 58.142 58.000 -0.036 0.000 1.250 175 F CB 0.425 39.382 39.000 -0.072 0.000 1.110 175 F HN -0.371 nan 8.300 nan 0.000 0.570 176 K N 5.087 125.031 120.400 -0.760 0.000 2.324 176 K HA 0.259 4.577 4.320 -0.003 0.000 0.253 176 K C -0.888 175.202 176.600 -0.851 0.000 0.932 176 K CA -1.153 54.798 56.287 -0.559 0.000 0.799 176 K CB 1.327 33.673 32.500 -0.257 0.000 1.154 176 K HN 0.551 nan 8.250 nan 0.000 0.425 177 N N 2.271 120.719 118.700 -0.419 0.000 2.470 177 N HA 0.089 4.827 4.740 -0.003 0.000 0.268 177 N C -0.360 175.108 175.510 -0.070 0.000 1.136 177 N CA -0.108 52.858 53.050 -0.140 0.000 0.961 177 N CB 1.223 39.804 38.487 0.156 0.000 1.067 177 N HN 0.340 nan 8.380 nan 0.000 0.468 178 V N 1.840 121.738 119.914 -0.026 0.000 2.617 178 V HA 0.412 4.530 4.120 -0.003 0.000 0.298 178 V C -1.347 174.785 176.094 0.062 0.000 1.048 178 V CA -1.583 60.724 62.300 0.011 0.000 0.964 178 V CB 1.479 33.303 31.823 0.000 0.000 1.004 178 V HN 0.458 nan 8.190 nan 0.000 0.466 179 P HA -0.195 nan 4.420 nan 0.000 0.219 179 P C 0.683 178.019 177.300 0.061 0.000 1.145 179 P CA 1.601 64.736 63.100 0.058 0.000 0.813 179 P CB 0.230 31.954 31.700 0.040 0.000 0.771 180 E N -0.822 119.412 120.200 0.057 0.000 2.474 180 E HA 0.065 4.413 4.350 -0.003 0.000 0.195 180 E C 0.278 176.912 176.600 0.057 0.000 1.039 180 E CA -0.059 56.369 56.400 0.046 0.000 0.881 180 E CB -0.350 29.371 29.700 0.035 0.000 0.970 180 E HN 0.294 nan 8.360 nan 0.000 0.486 181 D N 1.652 122.113 120.400 0.101 0.000 2.345 181 D HA 0.003 4.641 4.640 -0.003 0.000 0.247 181 D C -1.060 175.270 176.300 0.050 0.000 1.108 181 D CA -1.456 52.620 54.000 0.126 0.000 0.894 181 D CB 1.024 42.024 40.800 0.332 0.000 1.203 181 D HN -0.013 nan 8.370 nan 0.000 0.430 182 P HA -0.079 nan 4.420 nan 0.000 0.216 182 P C -0.179 177.106 177.300 -0.025 0.000 1.153 182 P CA 0.878 63.901 63.100 -0.128 0.000 0.848 182 P CB 0.530 32.064 31.700 -0.277 0.000 0.787 183 A N -0.523 122.323 122.820 0.043 0.000 2.414 183 A HA 0.592 4.910 4.320 -0.003 0.000 0.306 183 A C -0.301 177.547 177.584 0.440 0.000 1.054 183 A CA -0.873 51.328 52.037 0.273 0.000 0.724 183 A CB 0.878 20.057 19.000 0.299 0.000 1.267 183 A HN -0.032 nan 8.150 nan 0.000 0.418 184 I N 2.694 123.478 120.570 0.357 0.000 2.505 184 I HA 0.039 4.207 4.170 -0.003 0.000 0.287 184 I C 0.069 176.380 176.117 0.322 0.000 1.104 184 I CA 0.172 61.671 61.300 0.331 0.000 1.387 184 I CB 0.249 38.389 38.000 0.234 0.000 1.404 184 I HN 0.493 nan 8.210 nan 0.000 0.528 185 L N 7.500 128.876 121.223 0.254 0.000 2.456 185 L HA 0.256 4.594 4.340 -0.003 0.000 0.272 185 L C 0.425 177.300 176.870 0.009 0.000 1.189 185 L CA 0.237 55.103 54.840 0.043 0.000 0.846 185 L CB 0.166 42.058 42.059 -0.280 0.000 1.111 185 L HN 0.631 nan 8.230 nan 0.000 0.475 186 R N 2.451 122.885 120.500 -0.110 0.000 2.781 186 R HA 0.518 4.856 4.340 -0.003 0.000 0.269 186 R C -1.729 174.384 176.300 -0.313 0.000 1.025 186 R CA -0.919 55.143 56.100 -0.063 0.000 0.914 186 R CB 2.055 32.450 30.300 0.158 0.000 1.236 186 R HN 0.309 nan 8.270 nan 0.000 0.465 187 Y N -0.104 120.296 120.300 0.167 0.000 2.477 187 Y HA 0.372 4.920 4.550 -0.003 0.000 0.347 187 Y C 0.220 176.239 175.900 0.199 0.000 0.981 187 Y CA -1.028 57.217 58.100 0.242 0.000 1.033 187 Y CB 1.584 40.239 38.460 0.325 0.000 1.245 187 Y HN 0.207 nan 8.280 nan 0.000 0.455 188 K N 1.524 122.134 120.400 0.351 0.000 2.295 188 K HA 0.145 4.463 4.320 -0.003 0.000 0.270 188 K C -0.627 175.828 176.600 -0.242 0.000 1.011 188 K CA -0.133 56.094 56.287 -0.099 0.000 0.953 188 K CB 0.534 32.811 32.500 -0.372 0.000 0.956 188 K HN 0.681 nan 8.250 nan 0.000 0.477 189 E N 3.408 123.430 120.200 -0.297 0.000 2.070 189 E HA 0.171 4.519 4.350 -0.003 0.000 0.261 189 E C -1.288 175.064 176.600 -0.413 0.000 0.926 189 E CA -0.377 55.834 56.400 -0.314 0.000 0.760 189 E CB 0.196 29.737 29.700 -0.266 0.000 1.133 189 E HN 0.425 nan 8.360 nan 0.000 0.420 190 W N 6.237 127.369 121.300 -0.281 0.000 2.529 190 W HA 0.181 4.840 4.660 -0.003 0.000 0.319 190 W C -0.149 176.252 176.519 -0.196 0.000 1.362 190 W CA -0.773 56.434 57.345 -0.230 0.000 1.348 190 W CB 0.410 29.697 29.460 -0.289 0.000 1.403 190 W HN 0.338 nan 8.180 nan 0.000 0.519 191 I N 6.043 126.648 120.570 0.058 0.000 2.385 191 I HA 0.281 4.449 4.170 -0.003 0.000 0.294 191 I C -2.026 174.077 176.117 -0.023 0.000 0.988 191 I CA -3.111 58.185 61.300 -0.007 0.000 1.265 191 I CB 0.916 38.904 38.000 -0.019 0.000 1.388 191 I HN 0.059 nan 8.210 nan 0.000 0.480 192 P HA 0.176 nan 4.420 nan 0.000 0.271 192 P C 1.154 178.250 177.300 -0.341 0.000 1.216 192 P CA -0.306 62.629 63.100 -0.274 0.000 0.776 192 P CB 1.001 32.404 31.700 -0.495 0.000 0.881 193 L N 2.235 123.260 121.223 -0.330 0.000 2.187 193 L HA -0.219 4.119 4.340 -0.003 0.000 0.213 193 L C 1.214 177.572 176.870 -0.853 0.000 1.100 193 L CA 1.841 56.392 54.840 -0.482 0.000 0.765 193 L CB -0.236 41.534 42.059 -0.482 0.000 0.904 193 L HN 0.444 nan 8.230 nan 0.000 0.437 194 E N -1.584 118.138 120.200 -0.796 0.000 2.511 194 E HA -0.068 4.280 4.350 -0.003 0.000 0.196 194 E C -0.102 176.382 176.600 -0.194 0.000 1.066 194 E CA 0.409 56.443 56.400 -0.610 0.000 0.871 194 E CB -0.009 29.500 29.700 -0.318 0.000 0.863 194 E HN 0.369 nan 8.360 nan 0.000 0.520 195 H N -0.596 118.375 119.070 -0.165 0.000 2.360 195 H HA 0.209 4.763 4.556 -0.003 0.000 0.233 195 H C -1.923 173.382 175.328 -0.039 0.000 1.473 195 H CA -3.023 52.985 56.048 -0.067 0.000 1.352 195 H CB 0.409 30.138 29.762 -0.055 0.000 1.493 195 H HN 0.035 nan 8.280 nan 0.000 0.533 196 P HA -0.136 nan 4.420 nan 0.000 0.215 196 P C 1.473 178.813 177.300 0.066 0.000 1.157 196 P CA 1.553 64.696 63.100 0.072 0.000 0.868 196 P CB 0.376 32.135 31.700 0.100 0.000 0.788 197 T N -0.878 113.715 114.554 0.065 0.000 2.833 197 T HA -0.107 4.241 4.350 -0.003 0.000 0.269 197 T C 1.616 176.346 174.700 0.049 0.000 1.054 197 T CA 1.091 63.219 62.100 0.046 0.000 1.135 197 T CB -0.786 68.100 68.868 0.030 0.000 0.869 197 T HN -0.039 nan 8.240 nan 0.000 0.466 198 I N 0.968 121.576 120.570 0.062 0.000 2.202 198 I HA -0.020 4.149 4.170 -0.003 0.000 0.242 198 I C 2.213 178.383 176.117 0.088 0.000 1.091 198 I CA 0.618 61.955 61.300 0.063 0.000 1.368 198 I CB -0.679 37.364 38.000 0.072 0.000 1.058 198 I HN 0.229 nan 8.210 nan 0.000 0.410 199 I N 0.278 120.900 120.570 0.087 0.000 2.118 199 I HA -0.375 3.793 4.170 -0.003 0.000 0.241 199 I C 2.480 178.652 176.117 0.091 0.000 1.070 199 I CA 1.594 62.953 61.300 0.099 0.000 1.327 199 I CB -0.575 37.460 38.000 0.059 0.000 1.034 199 I HN 0.184 nan 8.210 nan 0.000 0.405 200 K N 0.634 121.070 120.400 0.060 0.000 2.059 200 K HA -0.254 4.065 4.320 -0.003 0.000 0.212 200 K C 1.732 178.356 176.600 0.041 0.000 1.050 200 K CA 2.303 58.614 56.287 0.041 0.000 0.927 200 K CB -0.310 32.209 32.500 0.033 0.000 0.714 200 K HN 0.297 nan 8.250 nan 0.000 0.447 201 D N -0.823 119.611 120.400 0.058 0.000 2.144 201 D HA -0.138 4.500 4.640 -0.003 0.000 0.200 201 D C 1.811 178.165 176.300 0.091 0.000 0.978 201 D CA 1.082 55.118 54.000 0.059 0.000 0.833 201 D CB -0.111 40.722 40.800 0.054 0.000 0.961 201 D HN 0.260 nan 8.370 nan 0.000 0.470 202 H N 0.295 119.368 119.070 0.006 0.000 2.357 202 H HA 0.053 4.607 4.556 -0.003 0.000 0.301 202 H C 1.858 177.188 175.328 0.002 0.000 1.082 202 H CA 1.150 57.200 56.048 0.003 0.000 1.342 202 H CB -0.333 29.426 29.762 -0.005 0.000 1.389 202 H HN 0.081 nan 8.280 nan 0.000 0.511 203 L N 0.040 121.188 121.223 -0.126 0.000 2.083 203 L HA -0.159 4.179 4.340 -0.003 0.000 0.209 203 L C 2.464 179.266 176.870 -0.113 0.000 1.083 203 L CA 1.477 56.218 54.840 -0.165 0.000 0.752 203 L CB -0.362 41.656 42.059 -0.069 0.000 0.899 203 L HN 0.229 nan 8.230 nan 0.000 0.433 204 K N 0.258 120.624 120.400 -0.057 0.000 2.057 204 K HA -0.188 4.130 4.320 -0.003 0.000 0.207 204 K C 2.194 178.764 176.600 -0.049 0.000 1.049 204 K CA 1.368 57.632 56.287 -0.038 0.000 0.931 204 K CB -0.066 32.426 32.500 -0.012 0.000 0.714 204 K HN 0.228 nan 8.250 nan 0.000 0.440 205 K N 0.205 120.573 120.400 -0.054 0.000 2.062 205 K HA -0.046 4.273 4.320 -0.003 0.000 0.205 205 K C 2.187 178.750 176.600 -0.062 0.000 1.051 205 K CA 1.096 57.362 56.287 -0.034 0.000 0.941 205 K CB -0.046 32.475 32.500 0.035 0.000 0.719 205 K HN 0.112 nan 8.250 nan 0.000 0.440 206 A N 1.631 124.362 122.820 -0.148 0.000 1.930 206 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 206 A C 1.642 179.235 177.584 0.015 0.000 1.175 206 A CA 1.241 53.249 52.037 -0.049 0.000 0.627 206 A CB -0.351 18.511 19.000 -0.231 0.000 0.815 206 A HN 0.256 nan 8.150 nan 0.000 0.443 207 N N 0.204 118.875 118.700 -0.047 0.000 2.550 207 N HA -0.012 4.726 4.740 -0.003 0.000 0.186 207 N C 1.456 176.928 175.510 -0.063 0.000 1.110 207 N CA 0.959 53.987 53.050 -0.037 0.000 0.912 207 N CB -0.084 38.380 38.487 -0.037 0.000 0.968 207 N HN 0.507 nan 8.380 nan 0.000 0.448 208 A N -0.147 122.627 122.820 -0.078 0.000 2.178 208 A HA 0.180 4.498 4.320 -0.003 0.000 0.211 208 A C 1.897 179.381 177.584 -0.167 0.000 1.157 208 A CA 0.229 52.207 52.037 -0.097 0.000 0.780 208 A CB 0.103 19.060 19.000 -0.072 0.000 0.828 208 A HN 0.155 nan 8.150 nan 0.000 0.476 209 I N -2.936 117.490 120.570 -0.240 0.000 3.718 209 I HA 0.196 4.364 4.170 -0.003 0.000 0.297 209 I C -0.178 175.519 176.117 -0.701 0.000 1.220 209 I CA 0.201 61.211 61.300 -0.483 0.000 1.381 209 I CB 0.343 37.983 38.000 -0.599 0.000 1.238 209 I HN 0.169 nan 8.210 nan 0.000 0.448 210 Y N 0.378 120.564 120.300 -0.190 0.000 2.524 210 Y HA 0.462 5.010 4.550 -0.003 0.000 0.344 210 Y C 0.045 175.777 175.900 -0.280 0.000 1.012 210 Y CA -1.221 56.741 58.100 -0.230 0.000 1.068 210 Y CB 0.822 39.208 38.460 -0.124 0.000 1.249 210 Y HN -0.061 nan 8.280 nan 0.000 0.468 211 H N 1.262 120.399 119.070 0.111 0.000 2.690 211 H HA 0.369 4.923 4.556 -0.003 0.000 0.314 211 H C 0.013 175.366 175.328 0.042 0.000 1.069 211 H CA -0.016 56.059 56.048 0.045 0.000 1.436 211 H CB 0.912 30.680 29.762 0.011 0.000 1.462 211 H HN 0.708 nan 8.280 nan 0.000 0.511 212 T N -0.774 113.851 114.554 0.118 0.000 2.901 212 T HA 0.284 4.632 4.350 -0.003 0.000 0.293 212 T C -0.031 174.683 174.700 0.023 0.000 1.084 212 T CA -1.059 61.066 62.100 0.042 0.000 1.008 212 T CB 2.084 70.951 68.868 -0.001 0.000 1.170 212 T HN 0.516 nan 8.240 nan 0.000 0.509 213 D N -1.155 119.241 120.400 -0.007 0.000 2.895 213 D HA 0.524 5.162 4.640 -0.003 0.000 0.350 213 D C 0.782 177.064 176.300 -0.030 0.000 1.389 213 D CA -0.038 53.951 54.000 -0.018 0.000 0.812 213 D CB 0.116 40.902 40.800 -0.023 0.000 1.164 213 D HN 1.246 nan 8.370 nan 0.000 0.455 214 G N -0.090 108.693 108.800 -0.029 0.000 2.250 214 G HA2 0.340 4.298 3.960 -0.003 0.000 0.252 214 G HA3 0.340 4.298 3.960 -0.003 0.000 0.252 214 G C -1.669 173.213 174.900 -0.030 0.000 1.325 214 G CA -0.390 44.695 45.100 -0.026 0.000 1.091 214 G HN 0.619 nan 8.290 nan 0.000 0.476 215 L N -1.851 119.362 121.223 -0.016 0.000 2.327 215 L HA 0.969 5.307 4.340 -0.003 0.000 0.258 215 L C -0.394 176.480 176.870 0.006 0.000 1.024 215 L CA -1.343 53.489 54.840 -0.013 0.000 0.825 215 L CB 1.604 43.666 42.059 0.005 0.000 1.386 215 L HN 0.667 nan 8.230 nan 0.000 0.417 216 I N 2.113 122.695 120.570 0.020 0.000 2.530 216 I HA 0.539 4.708 4.170 -0.003 0.000 0.297 216 I C -0.665 175.568 176.117 0.193 0.000 1.011 216 I CA -0.433 60.914 61.300 0.078 0.000 1.107 216 I CB 1.931 39.944 38.000 0.021 0.000 1.285 216 I HN 0.621 nan 8.210 nan 0.000 0.436 217 I N 6.152 126.842 120.570 0.201 0.000 2.478 217 I HA 0.460 4.628 4.170 -0.003 0.000 0.287 217 I C -0.461 175.782 176.117 0.210 0.000 1.042 217 I CA -0.287 61.151 61.300 0.230 0.000 1.067 217 I CB 2.179 40.308 38.000 0.216 0.000 1.233 217 I HN 0.453 nan 8.210 nan 0.000 0.431 218 M N 4.452 124.152 119.600 0.167 0.000 2.530 218 M HA 0.443 4.921 4.480 -0.003 0.000 0.307 218 M C -0.398 175.918 176.300 0.027 0.000 1.161 218 M CA -0.430 54.859 55.300 -0.019 0.000 0.903 218 M CB 2.315 34.636 32.600 -0.466 0.000 1.711 218 M HN 0.565 nan 8.290 nan 0.000 0.451 219 S N 1.971 117.637 115.700 -0.057 0.000 2.533 219 S HA 0.164 4.632 4.470 -0.003 0.000 0.282 219 S C 0.859 175.269 174.600 -0.317 0.000 1.304 219 S CA -0.576 57.438 58.200 -0.311 0.000 1.063 219 S CB 0.772 63.848 63.200 -0.206 0.000 0.881 219 S HN 0.612 nan 8.310 nan 0.000 0.493 220 V N 4.423 124.128 119.914 -0.348 0.000 2.358 220 V HA -0.068 4.050 4.120 -0.003 0.000 0.246 220 V C 1.735 177.706 176.094 -0.206 0.000 1.047 220 V CA 1.965 64.105 62.300 -0.267 0.000 1.035 220 V CB -0.428 31.253 31.823 -0.236 0.000 0.658 220 V HN 0.808 nan 8.190 nan 0.000 0.452 221 D N -1.014 119.267 120.400 -0.199 0.000 2.301 221 D HA 0.045 4.683 4.640 -0.003 0.000 0.206 221 D C 1.101 177.333 176.300 -0.114 0.000 0.979 221 D CA 0.146 54.063 54.000 -0.139 0.000 0.874 221 D CB 0.168 40.891 40.800 -0.129 0.000 0.968 221 D HN 0.500 nan 8.370 nan 0.000 0.510 222 E N 1.958 122.082 120.200 -0.127 0.000 2.398 222 E HA 0.076 4.424 4.350 -0.003 0.000 0.263 222 E C -2.046 174.508 176.600 -0.075 0.000 1.046 222 E CA -1.463 54.882 56.400 -0.090 0.000 0.908 222 E CB 1.040 30.688 29.700 -0.088 0.000 0.963 222 E HN -0.051 nan 8.360 nan 0.000 0.431 223 P HA -0.011 nan 4.420 nan 0.000 0.286 223 P C -0.613 176.658 177.300 -0.049 0.000 1.293 223 P CA -0.371 62.698 63.100 -0.051 0.000 0.770 223 P CB 0.377 32.040 31.700 -0.061 0.000 1.206 224 V N 0.904 120.799 119.914 -0.031 0.000 2.655 224 V HA 0.010 4.128 4.120 -0.003 0.000 0.300 224 V C 0.743 176.780 176.094 -0.096 0.000 1.044 224 V CA 0.479 62.779 62.300 0.001 0.000 1.095 224 V CB -0.374 31.517 31.823 0.112 0.000 0.952 224 V HN 0.263 nan 8.190 nan 0.000 0.485 225 I N 5.046 125.606 120.570 -0.017 0.000 2.378 225 I HA 0.362 4.530 4.170 -0.003 0.000 0.291 225 I C -0.613 175.589 176.117 0.142 0.000 0.992 225 I CA -0.791 60.482 61.300 -0.044 0.000 1.154 225 I CB 1.506 39.490 38.000 -0.025 0.000 1.315 225 I HN 0.456 nan 8.210 nan 0.000 0.448 226 Y N 4.010 124.294 120.300 -0.027 0.000 2.350 226 Y HA 0.617 5.165 4.550 -0.003 0.000 0.340 226 Y C 1.115 176.969 175.900 -0.077 0.000 1.006 226 Y CA -0.539 57.531 58.100 -0.049 0.000 1.166 226 Y CB 0.629 39.047 38.460 -0.069 0.000 1.168 226 Y HN 0.883 nan 8.280 nan 0.000 0.502 227 G N 2.367 111.211 108.800 0.074 0.000 2.482 227 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.214 227 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.214 227 G C -0.718 174.154 174.900 -0.046 0.000 1.271 227 G CA -1.091 44.003 45.100 -0.011 0.000 0.944 227 G HN 0.637 nan 8.290 nan 0.000 0.568 228 R N 1.080 121.538 120.500 -0.071 0.000 2.484 228 R HA 0.432 4.770 4.340 -0.003 0.000 0.293 228 R C -0.001 176.182 176.300 -0.196 0.000 1.023 228 R CA 0.431 56.420 56.100 -0.185 0.000 1.037 228 R CB 0.043 30.233 30.300 -0.185 0.000 0.951 228 R HN 0.678 nan 8.270 nan 0.000 0.418 229 N N 4.427 122.946 118.700 -0.301 0.000 2.491 229 N HA 0.117 4.855 4.740 -0.003 0.000 0.274 229 N C -0.640 174.669 175.510 -0.336 0.000 1.023 229 N CA -0.429 52.503 53.050 -0.197 0.000 0.902 229 N CB 0.540 38.942 38.487 -0.142 0.000 1.267 229 N HN 0.457 nan 8.380 nan 0.000 0.503 230 F N 1.752 121.650 119.950 -0.087 0.000 2.802 230 F HA 0.163 4.689 4.527 -0.003 0.000 0.300 230 F C 1.656 177.323 175.800 -0.222 0.000 1.168 230 F CA 0.158 58.101 58.000 -0.095 0.000 1.433 230 F CB 0.096 39.094 39.000 -0.004 0.000 1.115 230 F HN 0.456 nan 8.300 nan 0.000 0.582 231 N N 0.213 118.800 118.700 -0.188 0.000 2.204 231 N HA 0.136 4.874 4.740 -0.003 0.000 0.219 231 N C -0.534 174.566 175.510 -0.684 0.000 1.151 231 N CA 0.129 52.968 53.050 -0.351 0.000 0.867 231 N CB 0.351 38.841 38.487 0.004 0.000 1.043 231 N HN 0.151 nan 8.380 nan 0.000 0.516 232 L N 1.368 122.189 121.223 -0.670 0.000 2.298 232 L HA 0.488 4.827 4.340 -0.003 0.000 0.284 232 L C -1.174 175.313 176.870 -0.639 0.000 1.013 232 L CA -0.733 53.788 54.840 -0.532 0.000 0.824 232 L CB 0.434 42.342 42.059 -0.252 0.000 1.221 232 L HN -0.106 nan 8.230 nan 0.000 0.418 233 F N 3.865 123.811 119.950 -0.007 0.000 2.422 233 F HA 0.464 4.989 4.527 -0.003 0.000 0.333 233 F C 0.258 176.050 175.800 -0.014 0.000 1.095 233 F CA -0.738 57.254 58.000 -0.013 0.000 1.038 233 F CB 1.371 40.359 39.000 -0.019 0.000 1.156 233 F HN 0.319 nan 8.300 nan 0.000 0.483 234 K N 2.866 123.350 120.400 0.139 0.000 2.156 234 K HA 0.792 5.111 4.320 -0.003 0.000 0.250 234 K C -1.660 174.995 176.600 0.092 0.000 0.955 234 K CA -0.820 55.513 56.287 0.076 0.000 0.855 234 K CB 2.635 35.141 32.500 0.011 0.000 1.101 234 K HN 0.771 nan 8.250 nan 0.000 0.434 235 L N 2.429 123.686 121.223 0.057 0.000 2.446 235 L HA 0.375 4.713 4.340 -0.003 0.000 0.268 235 L C -1.555 175.319 176.870 0.008 0.000 0.975 235 L CA -0.658 54.213 54.840 0.052 0.000 0.848 235 L CB 1.494 43.590 42.059 0.062 0.000 1.225 235 L HN 0.790 nan 8.230 nan 0.000 0.410 236 K N 6.375 126.759 120.400 -0.028 0.000 2.484 236 K HA 0.337 4.656 4.320 -0.003 0.000 0.226 236 K C -1.803 174.739 176.600 -0.097 0.000 1.031 236 K CA -1.304 54.942 56.287 -0.069 0.000 1.026 236 K CB 1.443 33.881 32.500 -0.103 0.000 1.412 236 K HN 0.390 nan 8.250 nan 0.000 0.492 237 P HA -0.043 nan 4.420 nan 0.000 0.224 237 P C 0.698 177.989 177.300 -0.014 0.000 1.157 237 P CA 0.747 63.845 63.100 -0.005 0.000 0.799 237 P CB 0.529 32.242 31.700 0.021 0.000 0.809 238 G N -0.071 108.707 108.800 -0.038 0.000 3.277 238 G HA2 0.140 4.098 3.960 -0.003 0.000 0.243 238 G HA3 0.140 4.098 3.960 -0.003 0.000 0.243 238 G C 0.494 175.342 174.900 -0.086 0.000 1.107 238 G CA 0.195 45.268 45.100 -0.044 0.000 0.771 238 G HN 0.389 nan 8.290 nan 0.000 0.544 239 T N -2.687 111.800 114.554 -0.112 0.000 2.937 239 T HA 0.484 4.832 4.350 -0.003 0.000 0.283 239 T C -0.210 174.406 174.700 -0.140 0.000 1.012 239 T CA -0.753 61.264 62.100 -0.139 0.000 0.997 239 T CB 1.424 70.238 68.868 -0.091 0.000 1.136 239 T HN 0.196 nan 8.240 nan 0.000 0.551 240 H N 0.246 119.332 119.070 0.026 0.000 2.790 240 H HA 0.159 4.714 4.556 -0.003 0.000 0.358 240 H C 0.541 175.906 175.328 0.062 0.000 1.103 240 H CA 0.100 56.213 56.048 0.108 0.000 1.426 240 H CB 0.222 30.062 29.762 0.131 0.000 1.424 240 H HN 0.488 nan 8.280 nan 0.000 0.599 241 H N 1.967 121.182 119.070 0.241 0.000 2.819 241 H HA 0.121 4.675 4.556 -0.003 0.000 0.303 241 H C 0.191 175.681 175.328 0.270 0.000 1.058 241 H CA -0.039 56.123 56.048 0.190 0.000 1.471 241 H CB 0.571 30.408 29.762 0.125 0.000 1.480 241 H HN 0.652 nan 8.280 nan 0.000 0.517 242 T N 1.602 116.305 114.554 0.249 0.000 2.924 242 T HA 0.587 4.935 4.350 -0.003 0.000 0.291 242 T C -0.185 174.571 174.700 0.093 0.000 1.045 242 T CA -0.920 61.313 62.100 0.221 0.000 1.015 242 T CB 1.900 70.838 68.868 0.116 0.000 1.103 242 T HN 0.251 nan 8.240 nan 0.000 0.496 243 I N 1.267 121.793 120.570 -0.074 0.000 2.730 243 I HA 0.421 4.590 4.170 -0.003 0.000 0.298 243 I C -1.138 174.600 176.117 -0.631 0.000 1.089 243 I CA -0.806 60.242 61.300 -0.420 0.000 1.041 243 I CB 2.374 39.971 38.000 -0.672 0.000 1.235 243 I HN 0.774 nan 8.210 nan 0.000 0.423 244 D N 5.430 125.492 120.400 -0.563 0.000 2.381 244 D HA 0.469 5.107 4.640 -0.003 0.000 0.235 244 D C -0.777 175.242 176.300 -0.467 0.000 1.068 244 D CA -0.011 53.763 54.000 -0.377 0.000 0.832 244 D CB 1.560 42.243 40.800 -0.195 0.000 1.101 244 D HN 0.050 nan 8.370 nan 0.000 0.515 245 F N 0.907 120.761 119.950 -0.160 0.000 2.470 245 F HA 0.435 4.961 4.527 -0.003 0.000 0.329 245 F C 0.737 176.468 175.800 -0.115 0.000 1.072 245 F CA -1.120 56.773 58.000 -0.177 0.000 0.989 245 F CB 1.611 40.453 39.000 -0.262 0.000 1.193 245 F HN 0.156 nan 8.300 nan 0.000 0.481 246 I N 3.694 124.333 120.570 0.116 0.000 2.365 246 I HA 0.289 4.457 4.170 -0.003 0.000 0.291 246 I C -0.682 175.458 176.117 0.038 0.000 1.004 246 I CA -0.640 60.697 61.300 0.062 0.000 1.311 246 I CB 0.512 38.543 38.000 0.052 0.000 1.401 246 I HN 0.282 nan 8.210 nan 0.000 0.491 247 I N 8.430 129.016 120.570 0.027 0.000 2.452 247 I HA 0.065 4.234 4.170 -0.003 0.000 0.287 247 I C 0.815 176.940 176.117 0.014 0.000 1.079 247 I CA 0.413 61.712 61.300 -0.001 0.000 1.387 247 I CB 1.174 39.200 38.000 0.044 0.000 1.404 247 I HN 0.784 nan 8.210 nan 0.000 0.522 248 M N 3.448 123.043 119.600 -0.008 0.000 2.382 248 M HA 0.081 4.559 4.480 -0.003 0.000 0.247 248 M C 0.433 176.740 176.300 0.011 0.000 1.104 248 M CA 0.352 55.653 55.300 0.002 0.000 1.030 248 M CB 0.432 33.023 32.600 -0.015 0.000 1.424 248 M HN 0.626 nan 8.290 nan 0.000 0.486 249 S N 0.014 115.724 115.700 0.018 0.000 2.543 249 S HA 0.159 4.628 4.470 -0.003 0.000 0.274 249 S C 0.602 175.246 174.600 0.074 0.000 1.149 249 S CA -0.705 57.520 58.200 0.040 0.000 0.866 249 S CB 1.119 64.336 63.200 0.028 0.000 1.111 249 S HN 0.407 nan 8.310 nan 0.000 0.457 250 E N 2.882 123.143 120.200 0.102 0.000 2.276 250 E HA -0.319 4.029 4.350 -0.003 0.000 0.226 250 E C 0.929 177.667 176.600 0.230 0.000 1.090 250 E CA 2.606 59.105 56.400 0.165 0.000 0.930 250 E CB -1.369 28.420 29.700 0.147 0.000 0.791 250 E HN 0.882 nan 8.360 nan 0.000 0.467 251 D N 0.098 120.592 120.400 0.157 0.000 2.378 251 D HA 0.056 4.695 4.640 -0.003 0.000 0.222 251 D C 1.365 177.603 176.300 -0.102 0.000 0.980 251 D CA 1.194 55.184 54.000 -0.018 0.000 0.907 251 D CB -0.284 40.530 40.800 0.023 0.000 0.899 251 D HN 0.521 nan 8.370 nan 0.000 0.527 252 G N -0.822 107.991 108.800 0.021 0.000 2.134 252 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.209 252 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.209 252 G C 0.152 174.952 174.900 -0.166 0.000 0.993 252 G CA 0.040 45.107 45.100 -0.055 0.000 0.669 252 G HN 0.391 nan 8.290 nan 0.000 0.519 253 T N 2.170 116.659 114.554 -0.108 0.000 2.761 253 T HA 0.444 4.792 4.350 -0.003 0.000 0.287 253 T C 1.184 175.785 174.700 -0.166 0.000 0.931 253 T CA 0.500 62.523 62.100 -0.130 0.000 1.164 253 T CB 0.350 69.174 68.868 -0.074 0.000 0.876 253 T HN 0.730 nan 8.240 nan 0.000 0.534 254 I N 1.044 121.449 120.570 -0.275 0.000 2.395 254 I HA 0.756 4.924 4.170 -0.003 0.000 0.289 254 I C 0.664 176.636 176.117 -0.241 0.000 1.023 254 I CA -0.816 60.280 61.300 -0.340 0.000 1.350 254 I CB 0.849 38.380 38.000 -0.782 0.000 1.409 254 I HN 0.543 nan 8.210 nan 0.000 0.507 255 G N 6.120 114.882 108.800 -0.064 0.000 2.568 255 G HA2 0.702 4.660 3.960 -0.003 0.000 0.313 255 G HA3 0.702 4.660 3.960 -0.003 0.000 0.313 255 G C -0.936 174.026 174.900 0.104 0.000 1.227 255 G CA -0.664 44.432 45.100 -0.008 0.000 0.979 255 G HN 0.488 nan 8.290 nan 0.000 0.486 256 I N -0.022 120.562 120.570 0.023 0.000 2.740 256 I HA 0.438 4.606 4.170 -0.003 0.000 0.303 256 I C -1.113 175.049 176.117 0.075 0.000 1.044 256 I CA -1.110 60.197 61.300 0.011 0.000 1.064 256 I CB 2.073 39.996 38.000 -0.129 0.000 1.249 256 I HN 0.422 nan 8.210 nan 0.000 0.433 257 F N 4.078 123.995 119.950 -0.055 0.000 2.410 257 F HA 0.274 4.799 4.527 -0.003 0.000 0.348 257 F C 0.002 175.789 175.800 -0.022 0.000 1.106 257 F CA -0.225 57.750 58.000 -0.042 0.000 1.163 257 F CB 0.664 39.634 39.000 -0.049 0.000 1.129 257 F HN 0.401 nan 8.300 nan 0.000 0.516 258 D N 7.507 127.563 120.400 -0.572 0.000 2.414 258 D HA 0.394 5.032 4.640 -0.003 0.000 0.232 258 D C -2.218 173.725 176.300 -0.595 0.000 1.070 258 D CA -2.205 51.560 54.000 -0.391 0.000 0.839 258 D CB 2.084 42.751 40.800 -0.222 0.000 1.079 258 D HN 0.187 nan 8.370 nan 0.000 0.521 259 P HA -0.073 nan 4.420 nan 0.000 0.217 259 P C 0.796 178.041 177.300 -0.092 0.000 1.151 259 P CA 0.633 63.658 63.100 -0.125 0.000 0.828 259 P CB 0.114 31.881 31.700 0.112 0.000 0.788 260 N N -0.266 118.395 118.700 -0.064 0.000 2.609 260 N HA -0.084 4.654 4.740 -0.003 0.000 0.190 260 N C 1.173 176.641 175.510 -0.070 0.000 1.157 260 N CA 0.966 53.990 53.050 -0.043 0.000 0.918 260 N CB -0.657 37.818 38.487 -0.020 0.000 0.978 260 N HN 0.292 nan 8.380 nan 0.000 0.448 261 L N -0.759 120.383 121.223 -0.135 0.000 2.781 261 L HA 0.262 4.600 4.340 -0.003 0.000 0.245 261 L C 0.598 177.356 176.870 -0.187 0.000 1.118 261 L CA -0.355 54.400 54.840 -0.143 0.000 0.918 261 L CB 0.256 42.219 42.059 -0.161 0.000 1.246 261 L HN -0.099 nan 8.230 nan 0.000 0.526 262 R N 2.518 122.852 120.500 -0.276 0.000 3.266 262 R HA -0.200 4.138 4.340 -0.003 0.000 0.245 262 R C -0.567 175.492 176.300 -0.401 0.000 0.941 262 R CA 1.046 56.930 56.100 -0.360 0.000 0.638 262 R CB -1.337 28.892 30.300 -0.119 0.000 1.019 262 R HN 0.564 nan 8.270 nan 0.000 0.462 263 K N -1.102 118.946 120.400 -0.587 0.000 2.579 263 K HA 0.333 4.651 4.320 -0.003 0.000 0.284 263 K C -0.898 175.462 176.600 -0.400 0.000 0.990 263 K CA -1.082 54.995 56.287 -0.351 0.000 0.880 263 K CB 1.022 33.422 32.500 -0.166 0.000 1.488 263 K HN -0.156 nan 8.250 nan 0.000 0.425 264 N N 0.568 119.180 118.700 -0.146 0.000 2.530 264 N HA 0.288 5.026 4.740 -0.003 0.000 0.277 264 N C -1.091 174.379 175.510 -0.067 0.000 1.168 264 N CA -0.363 52.655 53.050 -0.054 0.000 0.979 264 N CB 1.717 40.234 38.487 0.051 0.000 1.141 264 N HN 0.311 nan 8.380 nan 0.000 0.459 265 V N 3.915 123.793 119.914 -0.059 0.000 2.531 265 V HA 0.345 4.463 4.120 -0.003 0.000 0.301 265 V C -2.079 173.978 176.094 -0.061 0.000 1.034 265 V CA -1.689 60.575 62.300 -0.060 0.000 0.865 265 V CB 2.403 34.185 31.823 -0.067 0.000 0.995 265 V HN 0.580 nan 8.190 nan 0.000 0.424 266 P HA 0.192 nan 4.420 nan 0.000 0.271 266 P C -0.085 177.159 177.300 -0.094 0.000 1.218 266 P CA 0.220 63.273 63.100 -0.077 0.000 0.780 266 P CB 2.240 33.905 31.700 -0.058 0.000 0.901 267 V N 0.552 120.382 119.914 -0.140 0.000 3.509 267 V HA 0.398 4.516 4.120 -0.003 0.000 0.286 267 V C 0.398 176.440 176.094 -0.086 0.000 1.618 267 V CA 0.821 63.036 62.300 -0.141 0.000 1.088 267 V CB 0.594 32.221 31.823 -0.327 0.000 0.909 267 V HN 0.948 nan 8.190 nan 0.000 0.429 268 G N -0.068 108.646 108.800 -0.143 0.000 2.340 268 G HA2 0.488 4.446 3.960 -0.003 0.000 0.299 268 G HA3 0.488 4.446 3.960 -0.003 0.000 0.299 268 G C -1.889 172.916 174.900 -0.158 0.000 1.291 268 G CA -0.416 44.628 45.100 -0.093 0.000 0.841 268 G HN 0.010 nan 8.290 nan 0.000 0.500 269 K N 0.226 120.549 120.400 -0.127 0.000 2.565 269 K HA 0.457 4.775 4.320 -0.003 0.000 0.251 269 K C -1.211 175.305 176.600 -0.140 0.000 0.956 269 K CA -0.644 55.557 56.287 -0.143 0.000 0.809 269 K CB 1.834 34.281 32.500 -0.089 0.000 1.267 269 K HN 0.459 nan 8.250 nan 0.000 0.438 270 L N 2.315 123.410 121.223 -0.212 0.000 2.375 270 L HA 0.214 4.552 4.340 -0.003 0.000 0.271 270 L C 0.214 177.045 176.870 -0.066 0.000 1.107 270 L CA -0.629 54.098 54.840 -0.189 0.000 0.806 270 L CB 0.967 42.731 42.059 -0.492 0.000 1.146 270 L HN 0.651 nan 8.230 nan 0.000 0.447 271 D N 1.665 122.060 120.400 -0.008 0.000 2.401 271 D HA 0.468 5.106 4.640 -0.003 0.000 0.254 271 D C 0.290 176.621 176.300 0.051 0.000 1.192 271 D CA 1.288 55.282 54.000 -0.009 0.000 0.885 271 D CB 0.688 41.486 40.800 -0.004 0.000 1.147 271 D HN 0.712 nan 8.370 nan 0.000 0.478 272 G N 2.086 110.800 108.800 -0.144 0.000 2.373 272 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.634 272 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.634 272 G C -1.624 172.900 174.900 -0.627 0.000 1.267 272 G CA -0.963 43.959 45.100 -0.296 0.000 1.008 272 G HN 0.344 nan 8.290 nan 0.000 0.497 273 Y N -0.576 119.603 120.300 -0.201 0.000 2.409 273 Y HA 0.803 5.351 4.550 -0.003 0.000 0.339 273 Y C 0.064 175.763 175.900 -0.334 0.000 1.033 273 Y CA -0.409 57.619 58.100 -0.119 0.000 1.094 273 Y CB 2.080 40.475 38.460 -0.107 0.000 1.210 273 Y HN 0.650 nan 8.280 nan 0.000 0.456 274 Y N -0.307 120.006 120.300 0.023 0.000 2.615 274 Y HA 0.328 4.876 4.550 -0.003 0.000 0.341 274 Y C -0.729 175.187 175.900 0.027 0.000 1.089 274 Y CA -1.718 56.377 58.100 -0.010 0.000 1.049 274 Y CB 1.509 39.939 38.460 -0.050 0.000 1.296 274 Y HN 0.471 nan 8.280 nan 0.000 0.470 275 N N 1.329 120.137 118.700 0.181 0.000 2.406 275 N HA 0.158 4.896 4.740 -0.003 0.000 0.251 275 N C -0.862 174.716 175.510 0.113 0.000 1.069 275 N CA -0.638 52.482 53.050 0.117 0.000 0.947 275 N CB 0.631 39.170 38.487 0.087 0.000 1.111 275 N HN 0.330 nan 8.380 nan 0.000 0.497 276 K N 2.086 122.541 120.400 0.091 0.000 2.440 276 K HA -0.044 4.274 4.320 -0.003 0.000 0.275 276 K C 0.958 177.593 176.600 0.058 0.000 1.082 276 K CA 0.980 57.309 56.287 0.069 0.000 1.135 276 K CB -0.193 32.341 32.500 0.056 0.000 0.864 276 K HN 0.824 nan 8.250 nan 0.000 0.479 277 G N 2.345 111.177 108.800 0.054 0.000 2.491 277 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.203 277 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.203 277 G C -0.172 174.758 174.900 0.050 0.000 1.052 277 G CA -0.030 45.097 45.100 0.046 0.000 0.675 277 G HN 0.643 nan 8.290 nan 0.000 0.504 278 S N 1.190 116.931 115.700 0.070 0.000 2.558 278 S HA 0.411 4.879 4.470 -0.003 0.000 0.291 278 S C 0.246 174.888 174.600 0.070 0.000 1.306 278 S CA 0.273 58.521 58.200 0.080 0.000 1.056 278 S CB 1.023 64.298 63.200 0.125 0.000 0.836 278 S HN 0.448 nan 8.310 nan 0.000 0.504 279 I N 2.800 123.403 120.570 0.054 0.000 2.365 279 I HA 0.354 4.522 4.170 -0.003 0.000 0.291 279 I C 0.061 176.216 176.117 0.063 0.000 1.004 279 I CA -0.141 61.180 61.300 0.035 0.000 1.311 279 I CB 1.034 39.029 38.000 -0.009 0.000 1.401 279 I HN 0.455 nan 8.210 nan 0.000 0.491 280 V N 2.637 122.595 119.914 0.073 0.000 2.789 280 V HA 0.643 4.761 4.120 -0.003 0.000 0.311 280 V C -0.631 175.481 176.094 0.029 0.000 1.073 280 V CA -0.829 61.530 62.300 0.098 0.000 0.921 280 V CB 1.765 33.726 31.823 0.231 0.000 1.009 280 V HN 0.786 nan 8.190 nan 0.000 0.426 281 E N 2.465 122.621 120.200 -0.073 0.000 2.156 281 E HA 0.620 4.968 4.350 -0.003 0.000 0.279 281 E C -1.366 175.185 176.600 -0.081 0.000 0.965 281 E CA -0.412 55.937 56.400 -0.086 0.000 0.789 281 E CB 1.458 31.095 29.700 -0.106 0.000 1.098 281 E HN 0.965 nan 8.360 nan 0.000 0.397 282 C N 3.425 122.761 119.300 0.061 0.000 2.626 282 C HA 0.754 5.212 4.460 -0.003 0.000 0.310 282 C C 0.307 175.500 174.990 0.338 0.000 1.191 282 C CA -0.724 58.409 59.018 0.191 0.000 1.517 282 C CB 1.155 29.089 27.740 0.324 0.000 2.102 282 C HN 0.854 nan 8.230 nan 0.000 0.479 283 G N 0.528 109.515 108.800 0.313 0.000 2.388 283 G HA2 0.581 4.539 3.960 -0.003 0.000 0.330 283 G HA3 0.581 4.539 3.960 -0.003 0.000 0.330 283 G C -0.953 174.235 174.900 0.479 0.000 1.142 283 G CA -0.306 45.029 45.100 0.392 0.000 0.908 283 G HN 0.677 nan 8.290 nan 0.000 0.473 284 F N 2.437 122.546 119.950 0.266 0.000 2.533 284 F HA 0.456 4.981 4.527 -0.003 0.000 0.378 284 F C 0.479 176.246 175.800 -0.055 0.000 1.070 284 F CA 0.118 57.988 58.000 -0.218 0.000 1.172 284 F CB 0.429 39.175 39.000 -0.423 0.000 1.085 284 F HN 0.566 nan 8.300 nan 0.000 0.552 285 A N 4.795 127.428 122.820 -0.313 0.000 2.459 285 A HA 0.427 4.745 4.320 -0.003 0.000 0.296 285 A C -0.336 177.057 177.584 -0.319 0.000 1.039 285 A CA -0.680 51.274 52.037 -0.138 0.000 0.698 285 A CB 0.748 19.728 19.000 -0.034 0.000 1.261 285 A HN 0.762 nan 8.150 nan 0.000 0.405 286 D N 1.374 121.653 120.400 -0.202 0.000 2.792 286 D HA -0.239 4.399 4.640 -0.003 0.000 0.231 286 D C 1.176 177.283 176.300 -0.322 0.000 1.160 286 D CA 2.807 56.695 54.000 -0.186 0.000 0.697 286 D CB -1.209 39.528 40.800 -0.106 0.000 1.070 286 D HN 2.101 nan 8.370 nan 0.000 0.426 287 G N -1.778 106.641 108.800 -0.636 0.000 2.279 287 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.223 287 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.223 287 G C 0.457 174.800 174.900 -0.929 0.000 1.015 287 G CA 0.625 45.327 45.100 -0.664 0.000 0.621 287 G HN 0.672 nan 8.290 nan 0.000 0.506 288 T N -0.705 113.361 114.554 -0.814 0.000 2.926 288 T HA 0.557 4.905 4.350 -0.003 0.000 0.289 288 T C -1.283 173.076 174.700 -0.569 0.000 1.054 288 T CA -0.543 61.223 62.100 -0.557 0.000 1.015 288 T CB 0.879 69.586 68.868 -0.269 0.000 1.167 288 T HN 0.299 nan 8.240 nan 0.000 0.526 289 W N 2.984 124.202 121.300 -0.137 0.000 2.388 289 W HA 0.432 5.090 4.660 -0.003 0.000 0.308 289 W C 0.529 177.023 176.519 -0.042 0.000 1.263 289 W CA -0.590 56.735 57.345 -0.033 0.000 1.286 289 W CB 0.503 29.947 29.460 -0.027 0.000 1.294 289 W HN 0.340 nan 8.180 nan 0.000 0.493 290 K N 5.140 125.684 120.400 0.239 0.000 2.265 290 K HA 0.158 4.476 4.320 -0.003 0.000 0.267 290 K C -0.762 175.943 176.600 0.174 0.000 0.994 290 K CA -0.883 55.481 56.287 0.129 0.000 0.860 290 K CB 0.689 33.179 32.500 -0.017 0.000 1.099 290 K HN 0.452 nan 8.250 nan 0.000 0.448 291 Y N 5.961 126.299 120.300 0.064 0.000 2.717 291 Y HA -0.098 4.450 4.550 -0.003 0.000 0.330 291 Y C 0.555 176.491 175.900 0.060 0.000 1.217 291 Y CA 0.411 58.555 58.100 0.074 0.000 1.506 291 Y CB 0.451 38.987 38.460 0.128 0.000 1.268 291 Y HN 0.588 nan 8.280 nan 0.000 0.561 292 I N 3.540 123.784 120.570 -0.543 0.000 3.136 292 I HA 0.055 4.223 4.170 -0.003 0.000 0.262 292 I C 0.096 175.854 176.117 -0.597 0.000 1.132 292 I CA 0.806 61.883 61.300 -0.372 0.000 1.450 292 I CB -0.538 37.361 38.000 -0.167 0.000 1.315 292 I HN 0.760 nan 8.210 nan 0.000 0.460 293 Q N -0.071 119.237 119.800 -0.820 0.000 2.776 293 Q HA 0.469 4.807 4.340 -0.003 0.000 0.289 293 Q C -0.573 175.251 176.000 -0.294 0.000 0.912 293 Q CA -0.812 54.703 55.803 -0.480 0.000 0.789 293 Q CB 1.280 29.924 28.738 -0.157 0.000 1.498 293 Q HN 0.075 nan 8.270 nan 0.000 0.408 294 G N 0.749 109.562 108.800 0.021 0.000 2.569 294 G HA2 0.497 4.455 3.960 -0.003 0.000 0.249 294 G HA3 0.497 4.455 3.960 -0.003 0.000 0.249 294 G C -0.545 174.373 174.900 0.030 0.000 1.216 294 G CA -0.516 44.644 45.100 0.099 0.000 0.845 294 G HN 0.329 nan 8.290 nan 0.000 0.568 295 R N 1.172 121.690 120.500 0.031 0.000 2.547 295 R HA 0.235 4.573 4.340 -0.003 0.000 0.280 295 R C 0.627 176.934 176.300 0.013 0.000 1.630 295 R CA -0.476 55.625 56.100 0.002 0.000 1.470 295 R CB 0.930 31.215 30.300 -0.026 0.000 1.178 295 R HN 0.491 nan 8.270 nan 0.000 0.591 296 S N 0.564 116.281 115.700 0.029 0.000 2.481 296 S HA -0.116 4.352 4.470 -0.003 0.000 0.231 296 S C 1.285 175.904 174.600 0.030 0.000 0.996 296 S CA 0.899 59.123 58.200 0.040 0.000 0.942 296 S CB 0.113 63.353 63.200 0.066 0.000 0.768 296 S HN 0.562 nan 8.310 nan 0.000 0.520 297 D N 1.632 122.033 120.400 0.002 0.000 2.224 297 D HA -0.060 4.578 4.640 -0.003 0.000 0.205 297 D C 0.539 176.810 176.300 -0.048 0.000 0.965 297 D CA 0.790 54.768 54.000 -0.036 0.000 0.852 297 D CB 0.045 40.783 40.800 -0.103 0.000 0.947 297 D HN 0.330 nan 8.370 nan 0.000 0.494 298 K N -0.320 120.054 120.400 -0.044 0.000 2.258 298 K HA 0.349 4.667 4.320 -0.003 0.000 0.236 298 K C 0.432 177.005 176.600 -0.046 0.000 1.008 298 K CA -0.622 55.629 56.287 -0.059 0.000 0.869 298 K CB 1.844 34.300 32.500 -0.074 0.000 1.171 298 K HN -0.089 nan 8.250 nan 0.000 0.447 299 N N 0.483 119.144 118.700 -0.066 0.000 1.986 299 N HA -0.036 4.702 4.740 -0.003 0.000 0.227 299 N C -1.065 174.385 175.510 -0.099 0.000 1.387 299 N CA 0.148 53.162 53.050 -0.060 0.000 0.810 299 N CB 1.139 39.596 38.487 -0.050 0.000 1.140 299 N HN 0.580 nan 8.380 nan 0.000 0.504 300 Q N 1.058 120.774 119.800 -0.140 0.000 2.340 300 Q HA 0.597 4.935 4.340 -0.003 0.000 0.276 300 Q C -1.546 174.345 176.000 -0.181 0.000 1.048 300 Q CA -0.632 55.035 55.803 -0.226 0.000 0.832 300 Q CB 2.505 31.016 28.738 -0.379 0.000 1.373 300 Q HN 0.218 nan 8.270 nan 0.000 0.409 301 A N 2.816 125.549 122.820 -0.145 0.000 2.272 301 A HA 0.428 4.746 4.320 -0.003 0.000 0.275 301 A C -0.075 177.438 177.584 -0.120 0.000 1.096 301 A CA -0.477 51.496 52.037 -0.106 0.000 0.822 301 A CB 0.281 19.268 19.000 -0.022 0.000 1.088 301 A HN 0.840 nan 8.150 nan 0.000 0.495 302 N N 1.065 119.678 118.700 -0.145 0.000 2.344 302 N HA 0.035 4.773 4.740 -0.003 0.000 0.236 302 N C -0.333 175.190 175.510 0.022 0.000 1.279 302 N CA 0.277 53.268 53.050 -0.097 0.000 0.882 302 N CB 0.211 38.605 38.487 -0.155 0.000 1.110 302 N HN 0.576 nan 8.380 nan 0.000 0.436 303 D N 0.850 121.297 120.400 0.078 0.000 2.354 303 D HA 0.100 4.738 4.640 -0.003 0.000 0.247 303 D C 1.278 177.667 176.300 0.149 0.000 1.138 303 D CA -0.368 53.734 54.000 0.170 0.000 0.958 303 D CB 1.108 42.016 40.800 0.179 0.000 1.144 303 D HN 0.345 nan 8.370 nan 0.000 0.458 304 R N -0.271 120.320 120.500 0.152 0.000 2.119 304 R HA -0.182 4.156 4.340 -0.003 0.000 0.246 304 R C 1.891 178.317 176.300 0.209 0.000 1.146 304 R CA 0.998 57.206 56.100 0.179 0.000 0.962 304 R CB -0.287 30.090 30.300 0.128 0.000 0.863 304 R HN 0.284 nan 8.270 nan 0.000 0.442 305 L N 0.632 121.957 121.223 0.169 0.000 2.201 305 L HA -0.096 4.242 4.340 -0.003 0.000 0.212 305 L C 1.840 178.804 176.870 0.155 0.000 1.105 305 L CA 1.860 56.796 54.840 0.160 0.000 0.775 305 L CB -0.794 41.372 42.059 0.179 0.000 0.913 305 L HN 0.125 nan 8.230 nan 0.000 0.440 306 T N -1.562 113.079 114.554 0.145 0.000 2.737 306 T HA -0.235 4.114 4.350 -0.003 0.000 0.265 306 T C 1.667 176.430 174.700 0.106 0.000 1.038 306 T CA 1.661 63.822 62.100 0.102 0.000 1.144 306 T CB -0.531 68.369 68.868 0.053 0.000 0.866 306 T HN 0.384 nan 8.240 nan 0.000 0.434 307 Y N 2.283 122.602 120.300 0.033 0.000 2.114 307 Y HA -0.211 4.337 4.550 -0.003 0.000 0.282 307 Y C 2.171 178.140 175.900 0.115 0.000 1.165 307 Y CA 1.614 59.757 58.100 0.071 0.000 1.148 307 Y CB -0.432 38.070 38.460 0.070 0.000 0.972 307 Y HN 0.312 nan 8.280 nan 0.000 0.504 308 E N -0.505 119.673 120.200 -0.036 0.000 2.401 308 E HA -0.148 4.200 4.350 -0.003 0.000 0.199 308 E C 1.525 178.066 176.600 -0.098 0.000 1.023 308 E CA 0.718 57.061 56.400 -0.096 0.000 0.859 308 E CB 0.026 29.748 29.700 0.036 0.000 0.780 308 E HN 0.303 nan 8.360 nan 0.000 0.523 309 K N -0.180 120.187 120.400 -0.055 0.000 2.374 309 K HA 0.101 4.419 4.320 -0.003 0.000 0.196 309 K C 1.640 178.192 176.600 -0.080 0.000 1.023 309 K CA 0.276 56.536 56.287 -0.045 0.000 1.103 309 K CB 0.280 32.791 32.500 0.020 0.000 0.848 309 K HN 0.026 nan 8.250 nan 0.000 0.528 310 T N 2.120 116.603 114.554 -0.118 0.000 2.653 310 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 310 T C 1.799 176.352 174.700 -0.245 0.000 1.035 310 T CA 1.330 63.362 62.100 -0.114 0.000 1.154 310 T CB -0.073 68.739 68.868 -0.094 0.000 0.862 310 T HN 0.174 nan 8.240 nan 0.000 0.441 311 L N -0.062 120.973 121.223 -0.313 0.000 2.375 311 L HA 0.154 4.492 4.340 -0.003 0.000 0.215 311 L C 2.265 178.986 176.870 -0.248 0.000 1.108 311 L CA 0.105 54.723 54.840 -0.369 0.000 0.830 311 L CB -0.355 41.476 42.059 -0.380 0.000 0.959 311 L HN 0.194 nan 8.230 nan 0.000 0.457 312 L N 0.355 121.472 121.223 -0.176 0.000 2.005 312 L HA -0.170 4.168 4.340 -0.003 0.000 0.207 312 L C 1.944 178.734 176.870 -0.134 0.000 1.072 312 L CA 1.981 56.742 54.840 -0.132 0.000 0.744 312 L CB -0.695 41.310 42.059 -0.090 0.000 0.895 312 L HN 0.236 nan 8.230 nan 0.000 0.433 313 N N -0.484 118.149 118.700 -0.111 0.000 2.149 313 N HA -0.201 4.537 4.740 -0.003 0.000 0.188 313 N C 1.866 177.236 175.510 -0.234 0.000 1.019 313 N CA 1.695 54.703 53.050 -0.069 0.000 0.857 313 N CB -0.255 38.283 38.487 0.084 0.000 0.997 313 N HN 0.407 nan 8.380 nan 0.000 0.426 314 I N 1.117 121.435 120.570 -0.419 0.000 2.353 314 I HA -0.165 4.003 4.170 -0.003 0.000 0.248 314 I C 2.246 178.201 176.117 -0.269 0.000 1.119 314 I CA 0.922 61.907 61.300 -0.525 0.000 1.417 314 I CB -0.219 37.469 38.000 -0.519 0.000 1.078 314 I HN 0.149 nan 8.210 nan 0.000 0.421 315 E N 1.256 121.334 120.200 -0.204 0.000 2.012 315 E HA -0.163 4.185 4.350 -0.003 0.000 0.197 315 E C 0.568 177.104 176.600 -0.107 0.000 1.007 315 E CA 0.957 57.275 56.400 -0.136 0.000 0.816 315 E CB -0.213 29.415 29.700 -0.121 0.000 0.762 315 E HN 0.537 nan 8.360 nan 0.000 0.451 316 E N 1.941 122.075 120.200 -0.109 0.000 2.081 316 E HA 0.032 4.380 4.350 -0.003 0.000 0.270 316 E C -0.067 176.498 176.600 -0.059 0.000 1.180 316 E CA -0.062 56.281 56.400 -0.095 0.000 0.926 316 E CB -0.098 29.528 29.700 -0.123 0.000 1.035 316 E HN 0.141 nan 8.360 nan 0.000 0.418 317 N N 5.531 124.212 118.700 -0.031 0.000 3.194 317 N HA 0.114 4.852 4.740 -0.003 0.000 0.271 317 N C -0.542 174.995 175.510 0.046 0.000 1.308 317 N CA -0.395 52.661 53.050 0.009 0.000 1.042 317 N CB 0.285 38.774 38.487 0.003 0.000 1.310 317 N HN 0.400 nan 8.380 nan 0.000 0.502 318 I N 2.296 122.904 120.570 0.064 0.000 2.662 318 I HA -0.069 4.099 4.170 -0.003 0.000 0.285 318 I C 1.332 177.512 176.117 0.104 0.000 1.161 318 I CA 0.199 61.564 61.300 0.107 0.000 1.415 318 I CB 0.536 38.628 38.000 0.153 0.000 1.385 318 I HN 0.335 nan 8.210 nan 0.000 0.552 319 T N 2.931 117.541 114.554 0.095 0.000 2.927 319 T HA 0.471 4.820 4.350 -0.003 0.000 0.281 319 T C 1.254 175.991 174.700 0.063 0.000 0.998 319 T CA -0.776 61.364 62.100 0.067 0.000 1.019 319 T CB 1.576 70.474 68.868 0.051 0.000 1.061 319 T HN 0.412 nan 8.240 nan 0.000 0.518 320 I N 0.483 121.077 120.570 0.041 0.000 2.208 320 I HA -0.164 4.005 4.170 -0.003 0.000 0.245 320 I C 2.072 178.202 176.117 0.021 0.000 1.097 320 I CA 1.375 62.691 61.300 0.028 0.000 1.363 320 I CB -0.344 37.667 38.000 0.019 0.000 1.051 320 I HN 0.677 nan 8.210 nan 0.000 0.413 321 D N 0.829 121.243 120.400 0.024 0.000 2.123 321 D HA -0.194 4.444 4.640 -0.003 0.000 0.196 321 D C 2.073 178.381 176.300 0.014 0.000 0.992 321 D CA 1.248 55.260 54.000 0.020 0.000 0.833 321 D CB -0.227 40.585 40.800 0.021 0.000 0.954 321 D HN 0.418 nan 8.370 nan 0.000 0.455 322 E N 0.247 120.464 120.200 0.028 0.000 2.085 322 E HA -0.143 4.206 4.350 -0.003 0.000 0.194 322 E C 2.105 178.653 176.600 -0.088 0.000 0.994 322 E CA 0.254 56.670 56.400 0.027 0.000 0.801 322 E CB -0.007 29.776 29.700 0.138 0.000 0.743 322 E HN 0.169 nan 8.360 nan 0.000 0.453 323 L N 0.783 121.942 121.223 -0.108 0.000 1.976 323 L HA -0.147 4.191 4.340 -0.003 0.000 0.209 323 L C 1.970 178.804 176.870 -0.059 0.000 1.071 323 L CA 1.631 56.340 54.840 -0.217 0.000 0.746 323 L CB -0.508 41.486 42.059 -0.110 0.000 0.890 323 L HN 0.245 nan 8.230 nan 0.000 0.432 324 L N -0.479 120.751 121.223 0.011 0.000 2.675 324 L HA -0.132 4.206 4.340 -0.003 0.000 0.238 324 L C 0.832 177.754 176.870 0.087 0.000 1.155 324 L CA 0.487 55.377 54.840 0.082 0.000 0.881 324 L CB -0.461 41.629 42.059 0.052 0.000 1.008 324 L HN 0.302 nan 8.230 nan 0.000 0.443 325 D N -1.093 119.314 120.400 0.012 0.000 2.469 325 D HA 0.092 4.731 4.640 -0.003 0.000 0.213 325 D C 1.988 178.216 176.300 -0.121 0.000 1.135 325 D CA -0.012 53.975 54.000 -0.022 0.000 0.834 325 D CB 0.436 41.221 40.800 -0.025 0.000 1.009 325 D HN 0.135 nan 8.370 nan 0.000 0.507 326 L N -0.095 120.982 121.223 -0.244 0.000 2.362 326 L HA 0.041 4.379 4.340 -0.003 0.000 0.219 326 L C 0.055 176.389 176.870 -0.894 0.000 1.134 326 L CA 0.724 55.212 54.840 -0.586 0.000 0.807 326 L CB -0.199 41.367 42.059 -0.821 0.000 0.927 326 L HN 0.010 nan 8.230 nan 0.000 0.447 327 F N 0.000 119.909 119.950 -0.068 0.000 2.286 327 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 327 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 327 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 327 F HN 0.000 nan 8.300 nan 0.000 0.574