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 1afs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDSISLRVAL NDGNFIPVLG FGTTVPEKVA KDEVIKATKI AIDNGFRHFD DATA SEQUENCE SAYLYEVEEE VGQAIRSKIE DGTVKREDIF YTSKLWSTFH RPELVRTCLE DATA SEQUENCE KTLKSTQLDY VDLYIIHFPM ALQPGDIFFP RDEHGKLLFE TVDICDTWEA DATA SEQUENCE MEKCKDAGLA KSIGVSNFNC RQLERILNKP GLKYKPVCNQ VECHLYLNQS DATA SEQUENCE KMLDYCKSKD IILVSYCTLG SSRDKTWVDQ KSPVLLDDPV LCAIAKKYKQ DATA SEQUENCE TPALVALRYQ LQRGVVPLIR SFNAKRIKEL TQVFEFQLAS EDMKALDGLN DATA SEQUENCE RNFRYNNAKY FDDHPNHPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 D N 2.822 123.194 120.400 -0.046 0.000 2.518 2 D HA 0.086 4.726 4.640 -0.001 0.000 0.270 2 D C 1.232 177.477 176.300 -0.091 0.000 1.338 2 D CA 0.886 54.852 54.000 -0.056 0.000 0.983 2 D CB 0.703 41.471 40.800 -0.053 0.000 1.126 2 D HN 0.731 nan 8.370 nan 0.000 0.543 3 S N 2.293 117.927 115.700 -0.110 0.000 2.419 3 S HA -0.226 4.244 4.470 -0.001 0.000 0.235 3 S C 1.897 176.388 174.600 -0.182 0.000 1.019 3 S CA 0.629 58.689 58.200 -0.233 0.000 0.982 3 S CB -0.420 62.572 63.200 -0.345 0.000 0.789 3 S HN 0.676 nan 8.310 nan 0.000 0.490 4 I N -0.699 119.846 120.570 -0.042 0.000 3.564 4 I HA 0.216 4.385 4.170 -0.001 0.000 0.294 4 I C 1.596 177.659 176.117 -0.090 0.000 1.289 4 I CA 0.417 61.709 61.300 -0.014 0.000 1.325 4 I CB -0.232 37.646 38.000 -0.203 0.000 1.039 4 I HN 0.060 nan 8.210 nan 0.000 0.474 5 S N 0.940 116.587 115.700 -0.088 0.000 2.503 5 S HA 0.346 4.816 4.470 -0.001 0.000 0.217 5 S C 0.942 175.524 174.600 -0.030 0.000 0.999 5 S CA -0.222 57.952 58.200 -0.044 0.000 0.914 5 S CB -0.184 62.998 63.200 -0.030 0.000 0.782 5 S HN 0.289 nan 8.310 nan 0.000 0.520 6 L N 2.317 123.498 121.223 -0.071 0.000 2.483 6 L HA 0.180 4.519 4.340 -0.001 0.000 0.275 6 L C 0.699 177.554 176.870 -0.026 0.000 1.220 6 L CA 0.203 54.997 54.840 -0.077 0.000 0.833 6 L CB 0.194 42.159 42.059 -0.157 0.000 1.102 6 L HN 0.107 nan 8.230 nan 0.000 0.490 7 R N 1.052 121.552 120.500 0.001 0.000 2.778 7 R HA 0.670 5.009 4.340 -0.001 0.000 0.277 7 R C -0.979 175.422 176.300 0.169 0.000 0.977 7 R CA -0.848 55.303 56.100 0.084 0.000 0.950 7 R CB 2.209 32.602 30.300 0.155 0.000 1.165 7 R HN 0.494 nan 8.270 nan 0.000 0.474 8 V N -1.344 118.667 119.914 0.162 0.000 2.769 8 V HA 0.799 4.918 4.120 -0.001 0.000 0.312 8 V C 0.156 176.268 176.094 0.031 0.000 1.058 8 V CA -1.142 61.236 62.300 0.131 0.000 0.952 8 V CB 1.629 33.466 31.823 0.023 0.000 1.019 8 V HN 0.887 nan 8.190 nan 0.000 0.445 9 A N 3.780 126.513 122.820 -0.146 0.000 2.388 9 A HA 0.687 5.006 4.320 -0.001 0.000 0.257 9 A C -0.470 176.850 177.584 -0.439 0.000 1.095 9 A CA -0.267 51.338 52.037 -0.721 0.000 0.791 9 A CB 0.220 18.908 19.000 -0.520 0.000 1.029 9 A HN 0.825 nan 8.150 nan 0.000 0.489 10 L N 1.422 122.347 121.223 -0.497 0.000 2.344 10 L HA 0.320 4.659 4.340 -0.001 0.000 0.272 10 L C 1.370 178.114 176.870 -0.209 0.000 1.035 10 L CA -0.117 54.574 54.840 -0.249 0.000 0.807 10 L CB 1.263 43.222 42.059 -0.165 0.000 1.237 10 L HN 0.879 nan 8.230 nan 0.000 0.442 11 N N -0.192 118.440 118.700 -0.114 0.000 2.609 11 N HA -0.136 4.604 4.740 -0.001 0.000 0.190 11 N C 0.331 175.816 175.510 -0.041 0.000 1.157 11 N CA 0.863 53.870 53.050 -0.073 0.000 0.918 11 N CB -0.332 38.131 38.487 -0.040 0.000 0.978 11 N HN 0.608 nan 8.380 nan 0.000 0.448 12 D N -2.509 117.859 120.400 -0.052 0.000 2.395 12 D HA 0.215 4.855 4.640 -0.001 0.000 0.213 12 D C 1.135 177.410 176.300 -0.042 0.000 1.110 12 D CA 0.082 54.067 54.000 -0.026 0.000 0.835 12 D CB -0.292 40.484 40.800 -0.040 0.000 0.965 12 D HN 0.248 nan 8.370 nan 0.000 0.505 13 G N 0.044 108.793 108.800 -0.085 0.000 2.176 13 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.232 13 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.232 13 G C 0.110 174.978 174.900 -0.054 0.000 0.986 13 G CA -0.219 44.849 45.100 -0.054 0.000 0.643 13 G HN 0.391 nan 8.290 nan 0.000 0.522 14 N N -0.302 118.331 118.700 -0.111 0.000 2.458 14 N HA 0.745 5.484 4.740 -0.001 0.000 0.271 14 N C -0.867 174.493 175.510 -0.249 0.000 1.210 14 N CA 0.103 53.152 53.050 -0.001 0.000 0.978 14 N CB 0.708 39.243 38.487 0.080 0.000 1.206 14 N HN 0.055 nan 8.380 nan 0.000 0.536 15 F N 0.414 120.421 119.950 0.095 0.000 2.540 15 F HA 0.525 5.051 4.527 -0.001 0.000 0.317 15 F C 0.211 176.005 175.800 -0.010 0.000 1.104 15 F CA -0.725 57.295 58.000 0.035 0.000 0.913 15 F CB 1.689 40.703 39.000 0.024 0.000 1.170 15 F HN 0.151 nan 8.300 nan 0.000 0.450 16 I N 4.797 125.315 120.570 -0.087 0.000 2.474 16 I HA 0.501 4.670 4.170 -0.001 0.000 0.294 16 I C -2.604 173.349 176.117 -0.274 0.000 1.005 16 I CA -2.756 58.221 61.300 -0.539 0.000 1.113 16 I CB 2.344 39.877 38.000 -0.779 0.000 1.289 16 I HN 0.286 nan 8.210 nan 0.000 0.436 17 P HA -0.034 nan 4.420 nan 0.000 0.268 17 P C 0.559 177.875 177.300 0.027 0.000 1.204 17 P CA 0.082 63.161 63.100 -0.035 0.000 0.768 17 P CB 0.928 32.656 31.700 0.046 0.000 0.842 18 V N 3.936 123.882 119.914 0.053 0.000 2.720 18 V HA -0.094 4.026 4.120 -0.001 0.000 0.256 18 V C 0.654 176.808 176.094 0.100 0.000 1.082 18 V CA 1.626 63.979 62.300 0.089 0.000 1.101 18 V CB -0.516 31.393 31.823 0.143 0.000 0.693 18 V HN 0.310 nan 8.190 nan 0.000 0.479 19 L N 0.031 121.309 121.223 0.092 0.000 2.376 19 L HA 0.788 5.127 4.340 -0.001 0.000 0.275 19 L C 0.174 177.074 176.870 0.051 0.000 0.987 19 L CA 0.259 55.141 54.840 0.070 0.000 0.828 19 L CB 1.253 43.342 42.059 0.051 0.000 1.249 19 L HN 0.035 nan 8.230 nan 0.000 0.409 20 G N 2.812 111.520 108.800 -0.153 0.000 2.410 20 G HA2 0.468 4.428 3.960 -0.001 0.000 0.330 20 G HA3 0.468 4.428 3.960 -0.001 0.000 0.330 20 G C -1.652 173.142 174.900 -0.176 0.000 1.142 20 G CA -0.365 44.417 45.100 -0.529 0.000 0.902 20 G HN 0.429 nan 8.290 nan 0.000 0.491 21 F N 2.047 121.763 119.950 -0.392 0.000 2.375 21 F HA 0.596 5.123 4.527 -0.001 0.000 0.361 21 F C 0.713 176.454 175.800 -0.098 0.000 1.117 21 F CA -0.726 57.081 58.000 -0.321 0.000 1.037 21 F CB 1.217 39.880 39.000 -0.561 0.000 1.192 21 F HN 0.643 nan 8.300 nan 0.000 0.452 22 G N 2.327 110.850 108.800 -0.461 0.000 2.569 22 G HA2 0.377 4.336 3.960 -0.001 0.000 0.249 22 G HA3 0.377 4.336 3.960 -0.001 0.000 0.249 22 G C 0.379 175.185 174.900 -0.157 0.000 1.216 22 G CA 0.074 45.035 45.100 -0.233 0.000 0.845 22 G HN 0.771 nan 8.290 nan 0.000 0.568 23 T N -2.928 111.667 114.554 0.068 0.000 3.111 23 T HA 0.185 4.535 4.350 -0.001 0.000 0.284 23 T C 0.964 175.724 174.700 0.099 0.000 0.983 23 T CA 0.363 62.593 62.100 0.216 0.000 0.900 23 T CB -0.390 68.688 68.868 0.351 0.000 1.132 23 T HN 0.765 nan 8.240 nan 0.000 0.531 24 T N 1.370 115.785 114.554 -0.231 0.000 2.928 24 T HA 0.458 4.808 4.350 -0.001 0.000 0.305 24 T C 0.125 174.745 174.700 -0.134 0.000 1.035 24 T CA -0.486 61.350 62.100 -0.439 0.000 1.145 24 T CB 0.852 69.316 68.868 -0.673 0.000 0.963 24 T HN 0.125 nan 8.240 nan 0.000 0.545 25 V N 5.782 125.676 119.914 -0.034 0.000 2.394 25 V HA 0.349 4.468 4.120 -0.001 0.000 0.282 25 V C -1.893 174.200 176.094 -0.001 0.000 1.031 25 V CA -1.890 60.469 62.300 0.098 0.000 0.881 25 V CB 0.846 32.785 31.823 0.193 0.000 0.982 25 V HN 0.837 nan 8.190 nan 0.000 0.451 26 P HA 0.083 nan 4.420 nan 0.000 0.267 26 P C 0.849 178.164 177.300 0.024 0.000 1.200 26 P CA -0.069 63.020 63.100 -0.018 0.000 0.772 26 P CB 0.763 32.424 31.700 -0.066 0.000 0.855 27 E N 2.276 122.496 120.200 0.034 0.000 2.108 27 E HA -0.272 4.078 4.350 -0.001 0.000 0.203 27 E C 1.101 177.720 176.600 0.032 0.000 1.022 27 E CA 1.908 58.330 56.400 0.036 0.000 0.823 27 E CB -0.135 29.588 29.700 0.039 0.000 0.744 27 E HN 0.205 nan 8.360 nan 0.000 0.456 28 K N -0.443 119.972 120.400 0.026 0.000 2.404 28 K HA 0.170 4.489 4.320 -0.001 0.000 0.194 28 K C -0.339 176.285 176.600 0.040 0.000 1.023 28 K CA -0.028 56.275 56.287 0.028 0.000 1.094 28 K CB 0.427 32.938 32.500 0.018 0.000 0.841 28 K HN 0.020 nan 8.250 nan 0.000 0.523 29 V N 1.647 121.594 119.914 0.056 0.000 2.644 29 V HA 0.318 4.438 4.120 -0.001 0.000 0.295 29 V C 0.327 176.477 176.094 0.093 0.000 1.053 29 V CA -1.172 61.181 62.300 0.090 0.000 0.987 29 V CB 1.374 33.283 31.823 0.143 0.000 1.006 29 V HN 0.172 nan 8.190 nan 0.000 0.472 30 A N 3.522 126.392 122.820 0.083 0.000 2.450 30 A HA 0.286 4.605 4.320 -0.001 0.000 0.255 30 A C 1.165 178.786 177.584 0.062 0.000 1.096 30 A CA -0.229 51.843 52.037 0.059 0.000 0.778 30 A CB -0.004 19.019 19.000 0.037 0.000 1.031 30 A HN 0.947 nan 8.150 nan 0.000 0.494 31 K N 0.970 121.399 120.400 0.049 0.000 2.281 31 K HA -0.156 4.164 4.320 -0.001 0.000 0.203 31 K C 0.937 177.538 176.600 0.002 0.000 1.046 31 K CA 1.701 58.014 56.287 0.043 0.000 0.938 31 K CB 0.018 32.542 32.500 0.040 0.000 0.737 31 K HN 0.912 nan 8.250 nan 0.000 0.458 32 D N 0.282 120.675 120.400 -0.012 0.000 2.348 32 D HA -0.138 4.502 4.640 -0.001 0.000 0.216 32 D C 1.098 177.344 176.300 -0.091 0.000 0.970 32 D CA 0.533 54.508 54.000 -0.042 0.000 0.889 32 D CB 0.093 40.876 40.800 -0.028 0.000 0.912 32 D HN 0.116 nan 8.370 nan 0.000 0.524 33 E N 0.935 121.072 120.200 -0.105 0.000 2.204 33 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 33 E C 2.187 178.470 176.600 -0.528 0.000 0.989 33 E CA 0.176 56.444 56.400 -0.220 0.000 0.824 33 E CB -0.115 29.525 29.700 -0.100 0.000 0.756 33 E HN 0.208 nan 8.360 nan 0.000 0.477 34 V N 0.937 120.573 119.914 -0.462 0.000 2.809 34 V HA -0.146 3.973 4.120 -0.001 0.000 0.256 34 V C 1.959 177.908 176.094 -0.242 0.000 1.080 34 V CA 0.804 62.815 62.300 -0.482 0.000 1.102 34 V CB -0.187 31.578 31.823 -0.096 0.000 0.705 34 V HN 0.167 nan 8.190 nan 0.000 0.475 35 I N -0.604 119.861 120.570 -0.175 0.000 2.286 35 I HA -0.157 4.012 4.170 -0.001 0.000 0.245 35 I C 2.472 178.504 176.117 -0.142 0.000 1.104 35 I CA 1.095 62.319 61.300 -0.127 0.000 1.397 35 I CB -0.372 37.573 38.000 -0.092 0.000 1.072 35 I HN 0.211 nan 8.210 nan 0.000 0.417 36 K N 1.555 121.859 120.400 -0.160 0.000 1.991 36 K HA -0.134 4.185 4.320 -0.001 0.000 0.212 36 K C 2.259 178.773 176.600 -0.143 0.000 1.049 36 K CA 1.863 58.071 56.287 -0.132 0.000 0.932 36 K CB -0.726 31.701 32.500 -0.122 0.000 0.717 36 K HN 0.277 nan 8.250 nan 0.000 0.441 37 A N 0.301 122.995 122.820 -0.210 0.000 1.917 37 A HA -0.224 4.096 4.320 -0.001 0.000 0.219 37 A C 2.286 179.757 177.584 -0.188 0.000 1.182 37 A CA 2.441 54.395 52.037 -0.140 0.000 0.633 37 A CB -1.219 17.694 19.000 -0.145 0.000 0.819 37 A HN 0.376 nan 8.150 nan 0.000 0.448 38 T N -0.182 114.277 114.554 -0.159 0.000 2.777 38 T HA -0.113 4.237 4.350 -0.001 0.000 0.266 38 T C 1.919 176.497 174.700 -0.203 0.000 1.040 38 T CA 1.621 63.601 62.100 -0.200 0.000 1.141 38 T CB -0.179 68.581 68.868 -0.181 0.000 0.868 38 T HN 0.545 nan 8.240 nan 0.000 0.444 39 K N 0.588 120.897 120.400 -0.153 0.000 2.057 39 K HA 0.033 4.352 4.320 -0.001 0.000 0.207 39 K C 2.208 178.771 176.600 -0.062 0.000 1.049 39 K CA 1.091 57.317 56.287 -0.101 0.000 0.931 39 K CB -0.312 32.139 32.500 -0.081 0.000 0.714 39 K HN 0.361 nan 8.250 nan 0.000 0.440 40 I N 0.989 121.513 120.570 -0.076 0.000 2.315 40 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 40 I C 2.530 178.631 176.117 -0.027 0.000 1.117 40 I CA 0.890 62.167 61.300 -0.039 0.000 1.404 40 I CB -0.384 37.597 38.000 -0.033 0.000 1.071 40 I HN 0.111 nan 8.210 nan 0.000 0.419 41 A N 1.154 123.880 122.820 -0.157 0.000 1.902 41 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 41 A C 2.310 180.022 177.584 0.213 0.000 1.181 41 A CA 1.447 53.387 52.037 -0.161 0.000 0.623 41 A CB -0.763 17.710 19.000 -0.877 0.000 0.818 41 A HN 0.364 nan 8.150 nan 0.000 0.443 42 I N -0.122 120.561 120.570 0.188 0.000 2.226 42 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 42 I C 1.706 177.911 176.117 0.147 0.000 1.100 42 I CA 1.444 62.883 61.300 0.232 0.000 1.374 42 I CB -0.435 37.638 38.000 0.121 0.000 1.057 42 I HN 0.242 nan 8.210 nan 0.000 0.413 43 D N 0.724 121.177 120.400 0.090 0.000 2.218 43 D HA -0.142 4.498 4.640 -0.001 0.000 0.204 43 D C 1.571 177.923 176.300 0.087 0.000 0.976 43 D CA 1.039 55.080 54.000 0.069 0.000 0.853 43 D CB -0.376 40.450 40.800 0.043 0.000 0.939 43 D HN 0.381 nan 8.370 nan 0.000 0.481 44 N N -0.407 118.374 118.700 0.134 0.000 2.398 44 N HA 0.059 4.799 4.740 -0.001 0.000 0.188 44 N C 1.107 176.670 175.510 0.088 0.000 1.122 44 N CA 0.693 53.829 53.050 0.143 0.000 0.866 44 N CB 1.364 39.983 38.487 0.221 0.000 0.970 44 N HN 0.216 nan 8.380 nan 0.000 0.462 45 G N 0.674 109.530 108.800 0.093 0.000 2.179 45 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.220 45 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.220 45 G C -0.157 174.714 174.900 -0.047 0.000 0.990 45 G CA -0.594 44.508 45.100 0.003 0.000 0.646 45 G HN 0.201 nan 8.290 nan 0.000 0.517 46 F N 0.979 120.955 119.950 0.043 0.000 2.456 46 F HA 0.591 5.118 4.527 -0.001 0.000 0.358 46 F C 1.638 177.460 175.800 0.037 0.000 1.095 46 F CA -0.205 57.777 58.000 -0.030 0.000 1.216 46 F CB 0.983 39.884 39.000 -0.164 0.000 1.125 46 F HN -0.117 nan 8.300 nan 0.000 0.549 47 R N 1.100 121.692 120.500 0.153 0.000 2.509 47 R HA 0.066 4.406 4.340 -0.001 0.000 0.297 47 R C -0.475 176.008 176.300 0.305 0.000 0.951 47 R CA -0.083 56.182 56.100 0.275 0.000 1.103 47 R CB -0.150 30.279 30.300 0.214 0.000 1.283 47 R HN 0.687 nan 8.270 nan 0.000 0.534 48 H N -0.288 118.740 119.070 -0.071 0.000 2.587 48 H HA 0.408 4.963 4.556 -0.001 0.000 0.325 48 H C -1.289 173.875 175.328 -0.274 0.000 1.012 48 H CA -0.540 55.517 56.048 0.016 0.000 1.213 48 H CB 0.549 30.290 29.762 -0.035 0.000 1.431 48 H HN -0.230 nan 8.280 nan 0.000 0.492 49 F N 3.316 123.617 119.950 0.584 0.000 2.467 49 F HA 0.158 4.685 4.527 -0.001 0.000 0.336 49 F C -0.083 175.861 175.800 0.241 0.000 1.123 49 F CA -0.858 57.377 58.000 0.391 0.000 0.964 49 F CB 1.737 40.975 39.000 0.396 0.000 1.136 49 F HN 0.593 nan 8.300 nan 0.000 0.447 50 D N 1.960 122.508 120.400 0.246 0.000 2.303 50 D HA 0.537 5.177 4.640 -0.001 0.000 0.236 50 D C -0.549 175.816 176.300 0.108 0.000 1.068 50 D CA 0.146 54.214 54.000 0.113 0.000 0.830 50 D CB 1.204 42.048 40.800 0.073 0.000 1.109 50 D HN 0.436 nan 8.370 nan 0.000 0.496 51 S N 2.007 117.663 115.700 -0.073 0.000 2.971 51 S HA 0.984 5.453 4.470 -0.001 0.000 0.320 51 S C -1.612 172.751 174.600 -0.396 0.000 1.111 51 S CA -0.150 58.043 58.200 -0.011 0.000 0.870 51 S CB 1.186 64.439 63.200 0.089 0.000 1.331 51 S HN 0.756 nan 8.310 nan 0.000 0.635 52 A N -0.304 122.201 122.820 -0.524 0.000 2.583 52 A HA 0.530 4.849 4.320 -0.001 0.000 0.292 52 A C -0.651 176.788 177.584 -0.242 0.000 1.045 52 A CA -0.418 51.264 52.037 -0.591 0.000 0.672 52 A CB -0.342 17.878 19.000 -1.301 0.000 1.283 52 A HN 0.946 nan 8.150 nan 0.000 0.419 53 Y N 1.137 121.361 120.300 -0.127 0.000 2.145 53 Y HA -0.106 4.443 4.550 -0.001 0.000 0.286 53 Y C 1.890 177.722 175.900 -0.113 0.000 1.145 53 Y CA 2.801 60.907 58.100 0.010 0.000 1.148 53 Y CB -0.076 38.477 38.460 0.154 0.000 0.981 53 Y HN 0.678 nan 8.280 nan 0.000 0.507 54 L N -0.526 120.514 121.223 -0.305 0.000 2.129 54 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 54 L C 1.859 178.413 176.870 -0.528 0.000 1.087 54 L CA 1.789 56.060 54.840 -0.948 0.000 0.757 54 L CB -1.046 40.399 42.059 -1.023 0.000 0.896 54 L HN 0.277 nan 8.230 nan 0.000 0.434 55 Y N 0.596 120.715 120.300 -0.302 0.000 2.483 55 Y HA -0.103 4.447 4.550 -0.001 0.000 0.291 55 Y C 1.419 177.243 175.900 -0.127 0.000 1.143 55 Y CA 0.304 58.294 58.100 -0.185 0.000 1.289 55 Y CB -0.992 37.422 38.460 -0.076 0.000 0.983 55 Y HN 0.396 nan 8.280 nan 0.000 0.556 56 E N -1.002 119.196 120.200 -0.003 0.000 2.539 56 E HA -0.191 4.159 4.350 -0.001 0.000 0.253 56 E C 0.423 177.056 176.600 0.054 0.000 1.145 56 E CA 0.634 57.040 56.400 0.009 0.000 0.738 56 E CB -1.771 27.955 29.700 0.043 0.000 1.308 56 E HN 0.410 nan 8.360 nan 0.000 0.409 57 V N -4.249 115.723 119.914 0.098 0.000 3.276 57 V HA 0.159 4.278 4.120 -0.001 0.000 0.319 57 V C 1.331 177.494 176.094 0.114 0.000 1.476 57 V CA 0.016 62.379 62.300 0.106 0.000 1.097 57 V CB 0.567 32.474 31.823 0.140 0.000 0.988 57 V HN 0.121 nan 8.190 nan 0.000 0.473 58 E N 1.427 121.696 120.200 0.114 0.000 2.265 58 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 58 E C 1.689 178.317 176.600 0.047 0.000 0.996 58 E CA 1.763 58.242 56.400 0.131 0.000 0.832 58 E CB 0.129 29.922 29.700 0.155 0.000 0.756 58 E HN 0.788 nan 8.360 nan 0.000 0.491 59 E N 0.989 121.205 120.200 0.027 0.000 2.072 59 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 59 E C 1.793 178.384 176.600 -0.015 0.000 0.982 59 E CA 0.905 57.302 56.400 -0.005 0.000 0.803 59 E CB -0.096 29.604 29.700 0.000 0.000 0.755 59 E HN 0.153 nan 8.360 nan 0.000 0.453 60 E N 0.284 120.487 120.200 0.005 0.000 2.047 60 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 60 E C 2.106 178.693 176.600 -0.021 0.000 0.987 60 E CA 0.857 57.252 56.400 -0.008 0.000 0.799 60 E CB -0.263 29.441 29.700 0.006 0.000 0.752 60 E HN 0.062 nan 8.360 nan 0.000 0.449 61 V N 0.443 120.367 119.914 0.017 0.000 2.343 61 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 61 V C 2.263 178.303 176.094 -0.090 0.000 1.051 61 V CA 1.956 64.263 62.300 0.011 0.000 1.036 61 V CB -1.126 30.801 31.823 0.174 0.000 0.654 61 V HN 0.425 nan 8.190 nan 0.000 0.451 62 G N -1.286 107.443 108.800 -0.117 0.000 2.432 62 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.219 62 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.219 62 G C 1.539 176.345 174.900 -0.156 0.000 1.135 62 G CA 0.935 45.912 45.100 -0.205 0.000 0.767 62 G HN 0.541 nan 8.290 nan 0.000 0.550 63 Q N -0.033 119.700 119.800 -0.111 0.000 2.049 63 Q HA 0.061 4.400 4.340 -0.001 0.000 0.198 63 Q C 2.844 178.781 176.000 -0.104 0.000 0.971 63 Q CA 1.292 57.039 55.803 -0.093 0.000 0.833 63 Q CB -0.256 28.442 28.738 -0.067 0.000 0.896 63 Q HN 0.393 nan 8.270 nan 0.000 0.434 64 A N 0.799 123.548 122.820 -0.118 0.000 1.902 64 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 64 A C 1.985 179.467 177.584 -0.170 0.000 1.181 64 A CA 1.206 53.159 52.037 -0.139 0.000 0.623 64 A CB -0.632 18.273 19.000 -0.158 0.000 0.818 64 A HN 0.464 nan 8.150 nan 0.000 0.443 65 I N -0.880 119.563 120.570 -0.212 0.000 2.142 65 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 65 I C 2.754 178.785 176.117 -0.143 0.000 1.078 65 I CA 1.429 62.597 61.300 -0.219 0.000 1.343 65 I CB -0.361 37.486 38.000 -0.254 0.000 1.046 65 I HN 0.293 nan 8.210 nan 0.000 0.405 66 R N 0.628 121.048 120.500 -0.134 0.000 2.120 66 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 66 R C 2.517 178.772 176.300 -0.076 0.000 1.123 66 R CA 1.698 57.737 56.100 -0.101 0.000 0.975 66 R CB -0.458 29.781 30.300 -0.101 0.000 0.866 66 R HN 0.492 nan 8.270 nan 0.000 0.446 67 S N 0.866 116.520 115.700 -0.077 0.000 2.382 67 S HA -0.085 4.384 4.470 -0.001 0.000 0.228 67 S C 1.765 176.335 174.600 -0.050 0.000 1.027 67 S CA 0.797 58.962 58.200 -0.059 0.000 0.991 67 S CB 0.037 63.200 63.200 -0.061 0.000 0.823 67 S HN 0.097 nan 8.310 nan 0.000 0.469 68 K N 0.945 121.310 120.400 -0.058 0.000 2.296 68 K HA 0.290 4.609 4.320 -0.001 0.000 0.200 68 K C 1.935 178.520 176.600 -0.026 0.000 1.048 68 K CA 0.563 56.826 56.287 -0.040 0.000 0.966 68 K CB -0.370 32.103 32.500 -0.045 0.000 0.754 68 K HN 0.517 nan 8.250 nan 0.000 0.466 69 I N 0.589 121.137 120.570 -0.036 0.000 2.339 69 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 69 I C 1.946 178.050 176.117 -0.022 0.000 1.096 69 I CA 0.838 62.124 61.300 -0.025 0.000 1.408 69 I CB -0.106 37.872 38.000 -0.037 0.000 1.092 69 I HN 0.151 nan 8.210 nan 0.000 0.423 70 E N 1.084 121.266 120.200 -0.030 0.000 2.118 70 E HA -0.272 4.077 4.350 -0.001 0.000 0.195 70 E C 1.183 177.771 176.600 -0.019 0.000 0.992 70 E CA 1.658 58.043 56.400 -0.026 0.000 0.804 70 E CB -0.159 29.522 29.700 -0.031 0.000 0.741 70 E HN 0.601 nan 8.360 nan 0.000 0.458 71 D N -1.194 119.195 120.400 -0.018 0.000 2.340 71 D HA 0.044 4.684 4.640 -0.001 0.000 0.220 71 D C 1.090 177.386 176.300 -0.007 0.000 1.039 71 D CA 0.659 54.651 54.000 -0.013 0.000 0.866 71 D CB 0.343 41.135 40.800 -0.013 0.000 0.913 71 D HN 0.193 nan 8.370 nan 0.000 0.523 72 G N -0.592 108.205 108.800 -0.006 0.000 2.132 72 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.234 72 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.234 72 G C 1.059 175.962 174.900 0.006 0.000 0.989 72 G CA 0.582 45.682 45.100 0.000 0.000 0.676 72 G HN 0.351 nan 8.290 nan 0.000 0.522 73 T N -0.875 113.683 114.554 0.006 0.000 2.904 73 T HA 0.322 4.672 4.350 -0.001 0.000 0.267 73 T C 1.283 175.998 174.700 0.026 0.000 1.059 73 T CA 1.842 63.951 62.100 0.015 0.000 1.137 73 T CB 0.034 68.911 68.868 0.014 0.000 0.879 73 T HN 1.612 nan 8.240 nan 0.000 0.467 74 V N -2.343 117.587 119.914 0.025 0.000 3.202 74 V HA 0.687 4.807 4.120 -0.001 0.000 0.306 74 V C -1.762 174.350 176.094 0.030 0.000 1.283 74 V CA -1.557 60.767 62.300 0.039 0.000 1.065 74 V CB 2.542 34.403 31.823 0.063 0.000 1.079 74 V HN -0.070 nan 8.190 nan 0.000 0.448 75 K N 0.076 120.501 120.400 0.041 0.000 2.295 75 K HA 0.593 4.912 4.320 -0.001 0.000 0.239 75 K C 0.634 177.261 176.600 0.046 0.000 0.991 75 K CA -1.069 55.239 56.287 0.035 0.000 0.845 75 K CB 1.984 34.507 32.500 0.038 0.000 1.197 75 K HN 0.562 nan 8.250 nan 0.000 0.441 76 R N 1.462 121.982 120.500 0.034 0.000 2.103 76 R HA -0.195 4.145 4.340 -0.001 0.000 0.242 76 R C 1.153 177.505 176.300 0.087 0.000 1.142 76 R CA 1.972 58.088 56.100 0.028 0.000 0.960 76 R CB -0.064 30.245 30.300 0.015 0.000 0.858 76 R HN 0.622 nan 8.270 nan 0.000 0.439 77 E N 0.265 120.532 120.200 0.112 0.000 2.209 77 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 77 E C 1.422 178.106 176.600 0.140 0.000 0.993 77 E CA 1.189 57.671 56.400 0.137 0.000 0.819 77 E CB -0.148 29.613 29.700 0.101 0.000 0.745 77 E HN 0.330 nan 8.360 nan 0.000 0.477 78 D N -0.287 120.187 120.400 0.122 0.000 2.277 78 D HA -0.040 4.599 4.640 -0.001 0.000 0.208 78 D C 0.316 176.736 176.300 0.200 0.000 0.962 78 D CA 0.503 54.586 54.000 0.137 0.000 0.865 78 D CB 0.255 41.120 40.800 0.108 0.000 0.939 78 D HN 0.126 nan 8.370 nan 0.000 0.510 79 I N 0.783 121.479 120.570 0.209 0.000 2.385 79 I HA 0.184 4.354 4.170 -0.001 0.000 0.294 79 I C -0.301 176.015 176.117 0.332 0.000 0.988 79 I CA -0.746 60.733 61.300 0.299 0.000 1.265 79 I CB 0.821 38.955 38.000 0.224 0.000 1.388 79 I HN -0.223 nan 8.210 nan 0.000 0.480 80 F N 7.913 128.029 119.950 0.277 0.000 2.382 80 F HA 0.350 4.876 4.527 -0.001 0.000 0.361 80 F C -0.920 175.065 175.800 0.309 0.000 1.109 80 F CA -0.778 57.346 58.000 0.208 0.000 1.031 80 F CB 0.714 39.756 39.000 0.070 0.000 1.234 80 F HN 0.335 nan 8.300 nan 0.000 0.445 81 Y N 4.841 125.165 120.300 0.041 0.000 2.331 81 Y HA 0.534 5.083 4.550 -0.001 0.000 0.338 81 Y C -0.441 175.501 175.900 0.070 0.000 0.992 81 Y CA -0.397 57.797 58.100 0.155 0.000 1.121 81 Y CB 1.245 39.728 38.460 0.039 0.000 1.184 81 Y HN 0.521 nan 8.280 nan 0.000 0.469 82 T N 4.692 119.073 114.554 -0.288 0.000 2.823 82 T HA 0.511 4.861 4.350 -0.001 0.000 0.279 82 T C -0.927 173.531 174.700 -0.403 0.000 0.998 82 T CA -0.608 61.393 62.100 -0.164 0.000 0.994 82 T CB 1.359 70.293 68.868 0.110 0.000 0.960 82 T HN 0.584 nan 8.240 nan 0.000 0.448 83 S N 1.763 117.396 115.700 -0.112 0.000 2.661 83 S HA 0.729 5.199 4.470 -0.001 0.000 0.285 83 S C -1.637 172.917 174.600 -0.076 0.000 1.138 83 S CA -0.908 57.272 58.200 -0.033 0.000 0.855 83 S CB 1.036 64.388 63.200 0.255 0.000 1.136 83 S HN 0.621 nan 8.310 nan 0.000 0.484 84 K N 1.766 122.080 120.400 -0.144 0.000 2.422 84 K HA 0.438 4.757 4.320 -0.001 0.000 0.251 84 K C -1.277 175.242 176.600 -0.135 0.000 0.933 84 K CA -0.831 55.271 56.287 -0.310 0.000 0.798 84 K CB 1.786 34.041 32.500 -0.409 0.000 1.238 84 K HN 0.498 nan 8.250 nan 0.000 0.428 85 L N 3.640 124.676 121.223 -0.312 0.000 2.360 85 L HA 0.209 4.548 4.340 -0.001 0.000 0.276 85 L C -0.268 176.822 176.870 0.367 0.000 1.121 85 L CA -0.222 54.617 54.840 -0.002 0.000 0.845 85 L CB 0.300 42.282 42.059 -0.128 0.000 1.143 85 L HN 0.751 nan 8.230 nan 0.000 0.452 86 W N 4.719 126.173 121.300 0.256 0.000 2.237 86 W HA 0.050 4.709 4.660 -0.001 0.000 0.335 86 W C 0.947 177.736 176.519 0.450 0.000 1.230 86 W CA -0.682 56.901 57.345 0.396 0.000 1.253 86 W CB 1.361 31.140 29.460 0.532 0.000 1.129 86 W HN 0.669 nan 8.180 nan 0.000 0.590 87 S N 1.429 116.435 115.700 -1.156 0.000 2.420 87 S HA -0.244 4.225 4.470 -0.001 0.000 0.237 87 S C 1.759 176.039 174.600 -0.533 0.000 1.023 87 S CA 2.282 59.860 58.200 -1.037 0.000 0.991 87 S CB -0.393 62.075 63.200 -1.220 0.000 0.792 87 S HN 0.705 nan 8.310 nan 0.000 0.488 88 T N -1.369 112.968 114.554 -0.362 0.000 3.085 88 T HA 0.105 4.455 4.350 -0.001 0.000 0.263 88 T C 0.722 175.270 174.700 -0.253 0.000 1.127 88 T CA 0.492 62.476 62.100 -0.193 0.000 1.103 88 T CB -0.429 68.382 68.868 -0.094 0.000 0.921 88 T HN 0.347 nan 8.240 nan 0.000 0.510 89 F N 0.434 120.432 119.950 0.080 0.000 2.772 89 F HA 0.431 4.958 4.527 -0.001 0.000 0.302 89 F C 1.754 177.649 175.800 0.158 0.000 1.136 89 F CA -1.044 57.018 58.000 0.103 0.000 1.322 89 F CB -0.308 38.732 39.000 0.066 0.000 0.967 89 F HN 0.281 nan 8.300 nan 0.000 0.513 90 H N -0.196 118.933 119.070 0.098 0.000 2.524 90 H HA 0.095 4.651 4.556 -0.001 0.000 0.282 90 H C 0.884 176.261 175.328 0.080 0.000 1.016 90 H CA 0.191 56.288 56.048 0.082 0.000 1.270 90 H CB 0.365 30.147 29.762 0.033 0.000 1.394 90 H HN 0.089 nan 8.280 nan 0.000 0.568 91 R N 1.429 122.028 120.500 0.164 0.000 2.449 91 R HA -0.033 4.306 4.340 -0.001 0.000 0.296 91 R C -1.745 174.611 176.300 0.092 0.000 1.047 91 R CA -1.398 54.764 56.100 0.103 0.000 1.018 91 R CB 0.400 30.741 30.300 0.068 0.000 0.962 91 R HN 0.148 nan 8.270 nan 0.000 0.428 92 P HA -0.309 nan 4.420 nan 0.000 0.219 92 P C 0.888 178.220 177.300 0.054 0.000 1.158 92 P CA 1.522 64.654 63.100 0.053 0.000 0.895 92 P CB 0.153 31.879 31.700 0.044 0.000 0.792 93 E N -0.538 119.696 120.200 0.056 0.000 2.482 93 E HA -0.081 4.269 4.350 -0.001 0.000 0.196 93 E C 1.583 178.232 176.600 0.082 0.000 1.047 93 E CA 0.860 57.293 56.400 0.055 0.000 0.869 93 E CB -0.824 28.902 29.700 0.043 0.000 0.836 93 E HN 0.333 nan 8.360 nan 0.000 0.520 94 L N 0.314 121.610 121.223 0.121 0.000 2.556 94 L HA 0.078 4.417 4.340 -0.001 0.000 0.226 94 L C 2.303 179.325 176.870 0.253 0.000 1.089 94 L CA -0.090 54.880 54.840 0.218 0.000 0.864 94 L CB 0.200 42.401 42.059 0.237 0.000 1.067 94 L HN -0.110 nan 8.230 nan 0.000 0.477 95 V N 0.597 120.607 119.914 0.161 0.000 2.252 95 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 95 V C 2.654 178.779 176.094 0.052 0.000 1.056 95 V CA 2.275 64.650 62.300 0.124 0.000 1.022 95 V CB -0.584 31.286 31.823 0.077 0.000 0.641 95 V HN 0.488 nan 8.190 nan 0.000 0.445 96 R N -0.580 119.928 120.500 0.013 0.000 2.189 96 R HA -0.129 4.210 4.340 -0.001 0.000 0.223 96 R C 2.227 178.485 176.300 -0.069 0.000 1.092 96 R CA 1.654 57.723 56.100 -0.052 0.000 0.989 96 R CB -0.281 29.995 30.300 -0.040 0.000 0.876 96 R HN 0.572 nan 8.270 nan 0.000 0.457 97 T N -0.349 114.196 114.554 -0.015 0.000 2.821 97 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 97 T C 1.863 176.446 174.700 -0.195 0.000 1.046 97 T CA 1.264 63.355 62.100 -0.016 0.000 1.139 97 T CB -0.411 68.540 68.868 0.138 0.000 0.871 97 T HN 0.393 nan 8.240 nan 0.000 0.454 98 C N 1.120 120.172 119.300 -0.413 0.000 2.453 98 C HA 0.040 4.500 4.460 -0.001 0.000 0.277 98 C C 2.574 177.334 174.990 -0.384 0.000 1.262 98 C CA 0.476 58.987 59.018 -0.844 0.000 1.718 98 C CB -1.341 25.816 27.740 -0.972 0.000 2.031 98 C HN 0.501 nan 8.230 nan 0.000 0.480 99 L N 1.371 122.428 121.223 -0.277 0.000 2.046 99 L HA -0.092 4.247 4.340 -0.001 0.000 0.208 99 L C 2.351 179.081 176.870 -0.232 0.000 1.077 99 L CA 2.067 56.673 54.840 -0.390 0.000 0.747 99 L CB -1.042 40.632 42.059 -0.642 0.000 0.896 99 L HN 0.414 nan 8.230 nan 0.000 0.432 100 E N -0.734 119.365 120.200 -0.169 0.000 2.268 100 E HA -0.211 4.138 4.350 -0.001 0.000 0.195 100 E C 2.014 178.580 176.600 -0.056 0.000 0.995 100 E CA 0.897 57.237 56.400 -0.100 0.000 0.836 100 E CB 0.008 29.667 29.700 -0.069 0.000 0.763 100 E HN 0.542 nan 8.360 nan 0.000 0.491 101 K N -0.084 120.286 120.400 -0.049 0.000 2.103 101 K HA -0.030 4.289 4.320 -0.001 0.000 0.204 101 K C 2.215 178.858 176.600 0.072 0.000 1.052 101 K CA 1.168 57.478 56.287 0.039 0.000 0.945 101 K CB 0.015 32.578 32.500 0.106 0.000 0.722 101 K HN -0.029 nan 8.250 nan 0.000 0.443 102 T N 1.981 116.574 114.554 0.066 0.000 2.708 102 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 102 T C 1.805 176.510 174.700 0.009 0.000 1.037 102 T CA 1.026 63.184 62.100 0.097 0.000 1.146 102 T CB -0.149 68.796 68.868 0.129 0.000 0.865 102 T HN 0.092 nan 8.240 nan 0.000 0.435 103 L N 0.494 121.690 121.223 -0.043 0.000 2.046 103 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 103 L C 2.865 179.696 176.870 -0.065 0.000 1.077 103 L CA 1.109 55.903 54.840 -0.077 0.000 0.747 103 L CB -0.451 41.558 42.059 -0.084 0.000 0.896 103 L HN 0.083 nan 8.230 nan 0.000 0.432 104 K N 0.016 120.395 120.400 -0.035 0.000 2.057 104 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 104 K C 2.271 178.855 176.600 -0.025 0.000 1.050 104 K CA 1.474 57.746 56.287 -0.025 0.000 0.935 104 K CB -0.093 32.405 32.500 -0.003 0.000 0.715 104 K HN 0.184 nan 8.250 nan 0.000 0.439 105 S N 0.148 115.843 115.700 -0.009 0.000 2.348 105 S HA -0.125 4.345 4.470 -0.001 0.000 0.221 105 S C 1.981 176.550 174.600 -0.052 0.000 1.033 105 S CA 2.121 60.316 58.200 -0.009 0.000 1.010 105 S CB -0.458 62.758 63.200 0.028 0.000 0.891 105 S HN 0.646 nan 8.310 nan 0.000 0.442 106 T N -0.928 113.570 114.554 -0.093 0.000 2.951 106 T HA 0.024 4.373 4.350 -0.001 0.000 0.268 106 T C 0.726 175.313 174.700 -0.189 0.000 1.073 106 T CA 0.960 62.947 62.100 -0.188 0.000 1.134 106 T CB -0.438 68.214 68.868 -0.359 0.000 0.884 106 T HN 0.426 nan 8.240 nan 0.000 0.479 107 Q N 0.224 119.936 119.800 -0.146 0.000 2.489 107 Q HA -0.108 4.232 4.340 -0.001 0.000 0.259 107 Q C -0.710 175.191 176.000 -0.165 0.000 0.934 107 Q CA 0.236 55.962 55.803 -0.127 0.000 1.131 107 Q CB -1.998 26.678 28.738 -0.102 0.000 1.472 107 Q HN 0.624 nan 8.270 nan 0.000 0.560 108 L N -0.169 120.917 121.223 -0.230 0.000 2.375 108 L HA 0.266 4.605 4.340 -0.001 0.000 0.268 108 L C 1.267 178.000 176.870 -0.230 0.000 1.058 108 L CA -0.537 54.126 54.840 -0.295 0.000 0.803 108 L CB 0.571 42.365 42.059 -0.442 0.000 1.212 108 L HN 0.042 nan 8.230 nan 0.000 0.451 109 D N 0.103 120.371 120.400 -0.220 0.000 2.348 109 D HA 0.044 4.684 4.640 -0.001 0.000 0.211 109 D C -0.661 175.679 176.300 0.068 0.000 0.998 109 D CA 0.889 54.868 54.000 -0.035 0.000 0.873 109 D CB 0.466 41.317 40.800 0.086 0.000 0.925 109 D HN 0.453 nan 8.370 nan 0.000 0.524 110 Y N -1.637 118.611 120.300 -0.087 0.000 2.702 110 Y HA 0.397 4.947 4.550 -0.001 0.000 0.336 110 Y C -1.125 174.734 175.900 -0.070 0.000 1.203 110 Y CA -1.731 56.315 58.100 -0.091 0.000 1.072 110 Y CB 0.723 39.129 38.460 -0.090 0.000 1.327 110 Y HN -0.251 nan 8.280 nan 0.000 0.456 111 V N -1.356 118.583 119.914 0.042 0.000 2.547 111 V HA 0.502 4.621 4.120 -0.001 0.000 0.299 111 V C -0.360 175.785 176.094 0.086 0.000 1.040 111 V CA -0.400 61.932 62.300 0.054 0.000 0.913 111 V CB 1.745 33.653 31.823 0.142 0.000 0.992 111 V HN 0.929 nan 8.190 nan 0.000 0.449 112 D N 2.309 122.646 120.400 -0.104 0.000 2.183 112 D HA 0.127 4.767 4.640 -0.001 0.000 0.203 112 D C 0.127 176.208 176.300 -0.365 0.000 0.969 112 D CA 1.335 55.110 54.000 -0.376 0.000 0.842 112 D CB 0.171 40.288 40.800 -1.137 0.000 0.957 112 D HN 0.478 nan 8.370 nan 0.000 0.484 113 L N -0.267 120.829 121.223 -0.211 0.000 2.470 113 L HA 0.403 4.742 4.340 -0.001 0.000 0.268 113 L C -2.171 174.775 176.870 0.126 0.000 0.964 113 L CA -1.131 53.720 54.840 0.018 0.000 0.839 113 L CB 1.621 43.790 42.059 0.184 0.000 1.276 113 L HN -0.158 nan 8.230 nan 0.000 0.403 114 Y N 6.041 126.324 120.300 -0.028 0.000 2.331 114 Y HA 0.759 5.308 4.550 -0.001 0.000 0.334 114 Y C -0.584 175.311 175.900 -0.009 0.000 0.960 114 Y CA -1.172 56.911 58.100 -0.029 0.000 1.130 114 Y CB 1.342 39.774 38.460 -0.046 0.000 1.164 114 Y HN 0.626 nan 8.280 nan 0.000 0.458 115 I N 3.502 123.848 120.570 -0.372 0.000 2.892 115 I HA 0.587 4.757 4.170 -0.001 0.000 0.306 115 I C -1.091 174.846 176.117 -0.299 0.000 1.078 115 I CA -1.260 59.895 61.300 -0.243 0.000 1.032 115 I CB 2.517 40.441 38.000 -0.127 0.000 1.229 115 I HN 0.458 nan 8.210 nan 0.000 0.435 116 I N 3.495 123.999 120.570 -0.111 0.000 2.421 116 I HA 0.076 4.246 4.170 -0.001 0.000 0.291 116 I C 1.291 177.487 176.117 0.131 0.000 1.089 116 I CA 0.223 61.539 61.300 0.025 0.000 1.354 116 I CB 0.323 38.416 38.000 0.154 0.000 1.413 116 I HN 0.762 nan 8.210 nan 0.000 0.513 117 H N 5.900 125.021 119.070 0.084 0.000 2.352 117 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 117 H C -0.281 174.969 175.328 -0.131 0.000 1.097 117 H CA 1.318 57.400 56.048 0.056 0.000 1.311 117 H CB 0.387 30.346 29.762 0.327 0.000 1.377 117 H HN 0.418 nan 8.280 nan 0.000 0.504 118 F N -1.597 118.494 119.950 0.234 0.000 2.619 118 F HA 0.264 4.790 4.527 -0.001 0.000 0.308 118 F C -2.032 173.706 175.800 -0.104 0.000 1.097 118 F CA -2.368 55.589 58.000 -0.072 0.000 0.953 118 F CB 2.031 40.730 39.000 -0.502 0.000 1.287 118 F HN -0.119 nan 8.300 nan 0.000 0.446 119 P HA 0.140 nan 4.420 nan 0.000 0.243 119 P C -0.839 176.164 177.300 -0.495 0.000 1.668 119 P CA 0.549 63.369 63.100 -0.466 0.000 0.898 119 P CB -0.112 30.880 31.700 -1.181 0.000 1.637 120 M N 0.294 119.530 119.600 -0.606 0.000 2.204 120 M HA 0.553 5.033 4.480 -0.001 0.000 0.293 120 M C -0.306 175.565 176.300 -0.715 0.000 0.994 120 M CA -0.789 53.941 55.300 -0.949 0.000 0.925 120 M CB 2.935 34.581 32.600 -1.591 0.000 1.577 120 M HN -0.144 nan 8.290 nan 0.000 0.439 121 A N 4.624 127.260 122.820 -0.306 0.000 2.310 121 A HA 0.886 5.205 4.320 -0.001 0.000 0.299 121 A C -0.789 176.823 177.584 0.047 0.000 1.147 121 A CA -0.455 51.437 52.037 -0.241 0.000 0.818 121 A CB 0.617 19.634 19.000 0.029 0.000 1.096 121 A HN 0.897 nan 8.150 nan 0.000 0.495 122 L N 1.079 122.256 121.223 -0.076 0.000 2.323 122 L HA 0.428 4.767 4.340 -0.001 0.000 0.265 122 L C 0.505 177.367 176.870 -0.013 0.000 1.012 122 L CA -0.829 54.029 54.840 0.030 0.000 0.820 122 L CB 1.825 43.857 42.059 -0.045 0.000 1.334 122 L HN 0.917 nan 8.230 nan 0.000 0.427 123 Q N 2.279 122.083 119.800 0.007 0.000 2.286 123 Q HA 0.115 4.455 4.340 -0.001 0.000 0.290 123 Q C -2.286 173.673 176.000 -0.068 0.000 1.049 123 Q CA -1.136 54.651 55.803 -0.026 0.000 0.923 123 Q CB 0.823 29.544 28.738 -0.029 0.000 1.183 123 Q HN 0.220 nan 8.270 nan 0.000 0.383 124 P HA 0.157 nan 4.420 nan 0.000 0.268 124 P C -0.455 176.757 177.300 -0.146 0.000 1.208 124 P CA 0.395 63.387 63.100 -0.181 0.000 0.777 124 P CB 0.706 32.315 31.700 -0.152 0.000 0.875 125 G N 0.911 109.594 108.800 -0.195 0.000 2.352 125 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.283 125 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.283 125 G C -0.695 174.154 174.900 -0.085 0.000 1.308 125 G CA -0.453 44.583 45.100 -0.107 0.000 0.892 125 G HN 0.344 nan 8.290 nan 0.000 0.504 126 D N -0.501 119.870 120.400 -0.048 0.000 2.360 126 D HA 0.178 4.818 4.640 -0.001 0.000 0.210 126 D C 0.529 176.749 176.300 -0.133 0.000 1.047 126 D CA 0.587 54.557 54.000 -0.051 0.000 0.854 126 D CB 0.754 41.533 40.800 -0.035 0.000 0.936 126 D HN 0.175 nan 8.370 nan 0.000 0.514 127 I N 0.294 120.813 120.570 -0.085 0.000 2.392 127 I HA 0.105 4.274 4.170 -0.001 0.000 0.295 127 I C 1.052 177.188 176.117 0.031 0.000 0.985 127 I CA -0.588 60.664 61.300 -0.080 0.000 1.221 127 I CB 1.003 39.017 38.000 0.023 0.000 1.366 127 I HN -0.278 nan 8.210 nan 0.000 0.467 128 F N 3.574 123.636 119.950 0.186 0.000 2.134 128 F HA -0.026 4.501 4.527 -0.001 0.000 0.299 128 F C 1.004 176.894 175.800 0.149 0.000 1.097 128 F CA 1.253 59.395 58.000 0.236 0.000 1.264 128 F CB -0.377 38.575 39.000 -0.079 0.000 1.001 128 F HN 0.195 nan 8.300 nan 0.000 0.479 129 F N 1.705 121.870 119.950 0.357 0.000 2.453 129 F HA 0.336 4.863 4.527 -0.001 0.000 0.358 129 F C -2.257 173.608 175.800 0.108 0.000 1.129 129 F CA -2.750 55.364 58.000 0.189 0.000 1.200 129 F CB 0.135 39.190 39.000 0.092 0.000 1.431 129 F HN -0.269 nan 8.300 nan 0.000 0.503 130 P HA 0.214 nan 4.420 nan 0.000 0.271 130 P C -0.635 176.719 177.300 0.091 0.000 1.233 130 P CA -0.099 63.067 63.100 0.110 0.000 0.764 130 P CB 0.984 32.717 31.700 0.055 0.000 0.825 131 R N 1.887 122.426 120.500 0.065 0.000 2.807 131 R HA 0.355 4.695 4.340 -0.001 0.000 0.276 131 R C 0.075 176.373 176.300 -0.002 0.000 0.979 131 R CA -0.856 55.267 56.100 0.038 0.000 0.928 131 R CB 1.265 31.598 30.300 0.054 0.000 1.191 131 R HN 0.452 nan 8.270 nan 0.000 0.471 132 D N -0.010 120.377 120.400 -0.022 0.000 2.414 132 D HA -0.081 4.559 4.640 -0.001 0.000 0.251 132 D C 0.807 177.047 176.300 -0.099 0.000 1.252 132 D CA -0.449 53.515 54.000 -0.060 0.000 0.999 132 D CB 0.482 41.250 40.800 -0.053 0.000 1.093 132 D HN 0.673 nan 8.370 nan 0.000 0.515 133 E N -1.176 118.895 120.200 -0.214 0.000 2.265 133 E HA -0.262 4.088 4.350 -0.001 0.000 0.196 133 E C 0.831 177.269 176.600 -0.269 0.000 0.996 133 E CA 0.959 57.199 56.400 -0.267 0.000 0.832 133 E CB -0.406 29.088 29.700 -0.343 0.000 0.756 133 E HN 0.473 nan 8.360 nan 0.000 0.491 134 H N -0.375 118.691 119.070 -0.006 0.000 2.539 134 H HA 0.222 4.777 4.556 -0.001 0.000 0.269 134 H C 1.469 176.798 175.328 0.000 0.000 0.980 134 H CA 0.733 56.778 56.048 -0.004 0.000 1.152 134 H CB 1.189 30.946 29.762 -0.009 0.000 1.407 134 H HN 0.496 nan 8.280 nan 0.000 0.564 135 G N 1.059 109.897 108.800 0.063 0.000 2.258 135 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.233 135 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.233 135 G C 0.579 175.510 174.900 0.051 0.000 1.006 135 G CA 0.132 45.263 45.100 0.051 0.000 0.620 135 G HN 0.403 nan 8.290 nan 0.000 0.511 136 K N 0.819 121.252 120.400 0.055 0.000 2.524 136 K HA 0.288 4.608 4.320 -0.001 0.000 0.279 136 K C 0.345 176.955 176.600 0.016 0.000 0.993 136 K CA -0.464 55.842 56.287 0.032 0.000 1.030 136 K CB 0.228 32.731 32.500 0.006 0.000 0.891 136 K HN 0.299 nan 8.250 nan 0.000 0.488 137 L N 6.000 127.251 121.223 0.046 0.000 2.360 137 L HA 0.138 4.477 4.340 -0.001 0.000 0.276 137 L C -0.580 176.261 176.870 -0.048 0.000 1.121 137 L CA 0.312 55.203 54.840 0.085 0.000 0.845 137 L CB 0.531 42.722 42.059 0.222 0.000 1.143 137 L HN 0.550 nan 8.230 nan 0.000 0.452 138 L N 7.451 128.650 121.223 -0.039 0.000 2.375 138 L HA 0.233 4.572 4.340 -0.001 0.000 0.276 138 L C -0.336 176.497 176.870 -0.061 0.000 1.162 138 L CA -0.377 54.380 54.840 -0.139 0.000 0.991 138 L CB -0.882 41.132 42.059 -0.074 0.000 1.315 138 L HN 0.549 nan 8.230 nan 0.000 0.431 139 F N 0.311 120.241 119.950 -0.033 0.000 2.461 139 F HA 0.822 5.349 4.527 -0.001 0.000 0.337 139 F C 0.104 175.853 175.800 -0.084 0.000 1.079 139 F CA -1.387 56.577 58.000 -0.060 0.000 1.032 139 F CB 0.722 39.602 39.000 -0.200 0.000 1.327 139 F HN 0.151 nan 8.300 nan 0.000 0.491 140 E N -1.124 119.302 120.200 0.377 0.000 2.416 140 E HA 0.344 4.693 4.350 -0.001 0.000 0.273 140 E C -0.904 175.819 176.600 0.204 0.000 0.935 140 E CA -0.781 55.760 56.400 0.236 0.000 0.784 140 E CB 2.230 32.004 29.700 0.123 0.000 1.301 140 E HN 0.703 nan 8.360 nan 0.000 0.454 141 T N -1.905 112.734 114.554 0.142 0.000 3.258 141 T HA 0.223 4.572 4.350 -0.001 0.000 0.263 141 T C 0.346 175.099 174.700 0.090 0.000 0.983 141 T CA -0.421 61.738 62.100 0.099 0.000 0.907 141 T CB -0.514 68.395 68.868 0.069 0.000 1.096 141 T HN 0.099 nan 8.240 nan 0.000 0.556 142 V N 2.597 122.576 119.914 0.109 0.000 2.557 142 V HA 0.038 4.158 4.120 -0.001 0.000 0.301 142 V C 0.802 176.957 176.094 0.102 0.000 1.026 142 V CA -0.319 62.046 62.300 0.108 0.000 1.137 142 V CB -0.020 31.887 31.823 0.141 0.000 0.917 142 V HN 0.552 nan 8.190 nan 0.000 0.484 143 D N 3.767 124.215 120.400 0.081 0.000 2.417 143 D HA 0.078 4.718 4.640 -0.001 0.000 0.250 143 D C 1.310 177.666 176.300 0.093 0.000 1.166 143 D CA -0.172 53.869 54.000 0.069 0.000 0.881 143 D CB 0.857 41.692 40.800 0.059 0.000 1.164 143 D HN 0.502 nan 8.370 nan 0.000 0.467 144 I N 0.718 121.339 120.570 0.086 0.000 2.335 144 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 144 I C 2.047 178.281 176.117 0.195 0.000 1.129 144 I CA 0.590 61.974 61.300 0.141 0.000 1.402 144 I CB -0.595 37.483 38.000 0.130 0.000 1.069 144 I HN 0.263 nan 8.210 nan 0.000 0.424 145 C N 1.650 121.040 119.300 0.150 0.000 2.422 145 C HA -0.118 4.341 4.460 -0.001 0.000 0.279 145 C C 2.414 177.519 174.990 0.191 0.000 1.305 145 C CA 1.025 60.150 59.018 0.180 0.000 1.757 145 C CB -1.187 26.619 27.740 0.111 0.000 1.962 145 C HN 0.590 nan 8.230 nan 0.000 0.499 146 D N 0.223 120.704 120.400 0.135 0.000 2.162 146 D HA -0.063 4.576 4.640 -0.001 0.000 0.203 146 D C 2.187 178.546 176.300 0.098 0.000 0.967 146 D CA 1.366 55.428 54.000 0.104 0.000 0.840 146 D CB -0.539 40.309 40.800 0.079 0.000 0.972 146 D HN 0.416 nan 8.370 nan 0.000 0.482 147 T N 0.358 114.975 114.554 0.105 0.000 2.867 147 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 147 T C 1.631 176.383 174.700 0.087 0.000 1.057 147 T CA 0.444 62.574 62.100 0.051 0.000 1.136 147 T CB -0.159 68.676 68.868 -0.055 0.000 0.874 147 T HN 0.355 nan 8.240 nan 0.000 0.466 148 W N 2.272 123.577 121.300 0.008 0.000 2.358 148 W HA -0.127 4.532 4.660 -0.001 0.000 0.303 148 W C 1.769 178.311 176.519 0.038 0.000 1.208 148 W CA 1.196 58.556 57.345 0.023 0.000 1.274 148 W CB -0.068 29.415 29.460 0.039 0.000 1.138 148 W HN 0.415 nan 8.180 nan 0.000 0.515 149 E N 0.278 120.496 120.200 0.030 0.000 2.110 149 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 149 E C 2.320 178.856 176.600 -0.106 0.000 0.988 149 E CA 1.297 57.668 56.400 -0.050 0.000 0.804 149 E CB -0.417 29.300 29.700 0.028 0.000 0.745 149 E HN 0.225 nan 8.360 nan 0.000 0.458 150 A N 1.037 123.812 122.820 -0.074 0.000 1.969 150 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 150 A C 2.125 179.637 177.584 -0.120 0.000 1.169 150 A CA 0.966 52.965 52.037 -0.064 0.000 0.635 150 A CB -0.193 18.798 19.000 -0.016 0.000 0.810 150 A HN 0.105 nan 8.150 nan 0.000 0.445 151 M N -0.360 119.099 119.600 -0.234 0.000 2.200 151 M HA -0.104 4.375 4.480 -0.001 0.000 0.265 151 M C 1.834 177.922 176.300 -0.354 0.000 1.066 151 M CA 1.300 56.410 55.300 -0.317 0.000 1.127 151 M CB -1.292 30.971 32.600 -0.561 0.000 1.379 151 M HN 0.533 nan 8.290 nan 0.000 0.420 152 E N 0.444 120.397 120.200 -0.413 0.000 2.118 152 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 152 E C 1.992 178.597 176.600 0.008 0.000 0.992 152 E CA 1.121 57.452 56.400 -0.115 0.000 0.804 152 E CB -0.131 29.527 29.700 -0.071 0.000 0.741 152 E HN 0.521 nan 8.360 nan 0.000 0.458 153 K N 0.160 120.529 120.400 -0.051 0.000 2.097 153 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 153 K C 2.207 178.781 176.600 -0.043 0.000 1.050 153 K CA 1.073 57.346 56.287 -0.025 0.000 0.938 153 K CB -0.098 32.383 32.500 -0.032 0.000 0.718 153 K HN 0.166 nan 8.250 nan 0.000 0.442 154 C N 1.102 120.356 119.300 -0.076 0.000 2.435 154 C HA -0.057 4.402 4.460 -0.001 0.000 0.279 154 C C 2.547 177.474 174.990 -0.104 0.000 1.321 154 C CA 0.534 59.494 59.018 -0.096 0.000 1.752 154 C CB -0.457 27.212 27.740 -0.117 0.000 1.959 154 C HN 0.475 nan 8.230 nan 0.000 0.500 155 K N 0.946 121.275 120.400 -0.118 0.000 2.031 155 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 155 K C 1.493 178.022 176.600 -0.118 0.000 1.049 155 K CA 1.519 57.702 56.287 -0.174 0.000 0.939 155 K CB -0.196 32.096 32.500 -0.347 0.000 0.717 155 K HN 0.297 nan 8.250 nan 0.000 0.438 156 D N 0.598 120.989 120.400 -0.016 0.000 2.178 156 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 156 D C 1.568 177.858 176.300 -0.018 0.000 0.980 156 D CA 1.279 55.297 54.000 0.030 0.000 0.842 156 D CB -0.049 40.797 40.800 0.075 0.000 0.948 156 D HN 0.382 nan 8.370 nan 0.000 0.472 157 A N -0.335 122.463 122.820 -0.037 0.000 2.167 157 A HA 0.317 4.637 4.320 -0.001 0.000 0.214 157 A C 1.880 179.429 177.584 -0.060 0.000 1.151 157 A CA 1.348 53.359 52.037 -0.044 0.000 0.735 157 A CB -0.216 18.756 19.000 -0.047 0.000 0.802 157 A HN 0.274 nan 8.150 nan 0.000 0.467 158 G N -1.192 107.560 108.800 -0.080 0.000 2.179 158 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.260 158 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.260 158 G C 0.818 175.666 174.900 -0.088 0.000 0.977 158 G CA 0.524 45.562 45.100 -0.105 0.000 0.641 158 G HN 0.463 nan 8.290 nan 0.000 0.533 159 L N -0.223 120.956 121.223 -0.073 0.000 2.217 159 L HA 0.433 4.772 4.340 -0.001 0.000 0.211 159 L C 1.576 178.420 176.870 -0.043 0.000 1.107 159 L CA 1.253 56.060 54.840 -0.056 0.000 0.783 159 L CB -0.143 41.850 42.059 -0.110 0.000 0.919 159 L HN 0.592 nan 8.230 nan 0.000 0.442 160 A N -0.878 121.898 122.820 -0.073 0.000 2.375 160 A HA 0.436 4.755 4.320 -0.001 0.000 0.295 160 A C 0.385 177.921 177.584 -0.080 0.000 1.066 160 A CA -0.671 51.339 52.037 -0.045 0.000 0.722 160 A CB 1.204 20.175 19.000 -0.048 0.000 1.206 160 A HN -0.165 nan 8.150 nan 0.000 0.435 161 K N 0.703 121.066 120.400 -0.062 0.000 2.103 161 K HA 0.093 4.413 4.320 -0.001 0.000 0.204 161 K C 0.326 176.855 176.600 -0.118 0.000 1.052 161 K CA 1.156 57.371 56.287 -0.119 0.000 0.945 161 K CB -0.032 32.404 32.500 -0.108 0.000 0.722 161 K HN 0.583 nan 8.250 nan 0.000 0.443 162 S N -0.001 115.657 115.700 -0.071 0.000 2.569 162 S HA 0.631 5.101 4.470 -0.001 0.000 0.280 162 S C -0.364 174.233 174.600 -0.004 0.000 1.111 162 S CA -0.952 57.222 58.200 -0.044 0.000 0.887 162 S CB 2.141 65.366 63.200 0.042 0.000 1.095 162 S HN 0.242 nan 8.310 nan 0.000 0.476 163 I N -1.078 119.498 120.570 0.011 0.000 2.730 163 I HA 1.029 5.199 4.170 -0.001 0.000 0.298 163 I C -0.014 176.243 176.117 0.234 0.000 1.089 163 I CA -0.755 60.580 61.300 0.058 0.000 1.041 163 I CB 1.898 39.810 38.000 -0.147 0.000 1.235 163 I HN 0.758 nan 8.210 nan 0.000 0.423 164 G N 3.309 112.246 108.800 0.229 0.000 2.782 164 G HA2 0.710 4.669 3.960 -0.001 0.000 0.304 164 G HA3 0.710 4.669 3.960 -0.001 0.000 0.304 164 G C -1.127 173.803 174.900 0.051 0.000 1.315 164 G CA -0.226 44.979 45.100 0.174 0.000 0.791 164 G HN 1.087 nan 8.290 nan 0.000 0.519 165 V N -3.045 116.751 119.914 -0.197 0.000 3.158 165 V HA 0.963 5.083 4.120 -0.001 0.000 0.311 165 V C -0.343 175.601 176.094 -0.251 0.000 1.181 165 V CA -0.580 61.456 62.300 -0.440 0.000 1.054 165 V CB 1.431 32.448 31.823 -1.342 0.000 1.085 165 V HN 1.384 nan 8.190 nan 0.000 0.446 166 S N 0.928 116.542 115.700 -0.143 0.000 2.541 166 S HA 0.540 5.009 4.470 -0.001 0.000 0.271 166 S C -0.240 174.458 174.600 0.163 0.000 1.133 166 S CA -0.080 58.132 58.200 0.019 0.000 0.876 166 S CB 1.088 64.273 63.200 -0.025 0.000 1.105 166 S HN 1.319 nan 8.310 nan 0.000 0.470 167 N N 0.908 119.724 118.700 0.193 0.000 2.725 167 N HA -0.154 4.585 4.740 -0.001 0.000 0.249 167 N C -1.166 174.500 175.510 0.260 0.000 1.103 167 N CA 0.958 54.144 53.050 0.227 0.000 0.707 167 N CB -1.467 36.997 38.487 -0.038 0.000 1.043 167 N HN 0.437 nan 8.380 nan 0.000 0.553 168 F N 1.382 121.327 119.950 -0.008 0.000 2.399 168 F HA 0.334 4.861 4.527 -0.001 0.000 0.334 168 F C 1.324 177.110 175.800 -0.023 0.000 1.097 168 F CA -1.178 56.794 58.000 -0.047 0.000 1.076 168 F CB 0.879 39.839 39.000 -0.068 0.000 1.162 168 F HN 0.060 nan 8.300 nan 0.000 0.495 169 N N 0.326 119.063 118.700 0.062 0.000 2.447 169 N HA 0.153 4.892 4.740 -0.001 0.000 0.271 169 N C 0.577 176.048 175.510 -0.065 0.000 1.226 169 N CA -0.655 52.404 53.050 0.015 0.000 0.980 169 N CB -0.097 38.388 38.487 -0.004 0.000 1.206 169 N HN 0.534 nan 8.380 nan 0.000 0.558 170 C N -0.604 118.589 119.300 -0.179 0.000 2.413 170 C HA -0.037 4.422 4.460 -0.001 0.000 0.277 170 C C 2.539 177.360 174.990 -0.281 0.000 1.265 170 C CA 0.591 59.363 59.018 -0.411 0.000 1.752 170 C CB -1.283 26.127 27.740 -0.550 0.000 1.998 170 C HN 0.712 nan 8.230 nan 0.000 0.489 171 R N 0.486 120.889 120.500 -0.162 0.000 2.073 171 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 171 R C 2.295 178.547 176.300 -0.079 0.000 1.134 171 R CA 1.511 57.547 56.100 -0.107 0.000 0.952 171 R CB -0.360 29.887 30.300 -0.087 0.000 0.850 171 R HN 0.641 nan 8.270 nan 0.000 0.433 172 Q N 0.044 119.792 119.800 -0.087 0.000 2.167 172 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 172 Q C 1.893 177.953 176.000 0.101 0.000 0.970 172 Q CA 0.894 56.652 55.803 -0.074 0.000 0.855 172 Q CB -0.024 28.527 28.738 -0.310 0.000 0.911 172 Q HN 0.139 nan 8.270 nan 0.000 0.438 173 L N 0.683 121.971 121.223 0.109 0.000 2.072 173 L HA -0.143 4.197 4.340 -0.001 0.000 0.205 173 L C 2.093 179.003 176.870 0.067 0.000 1.079 173 L CA 1.806 56.711 54.840 0.108 0.000 0.752 173 L CB -0.475 41.637 42.059 0.088 0.000 0.906 173 L HN 0.103 nan 8.230 nan 0.000 0.436 174 E N -0.486 119.743 120.200 0.048 0.000 2.110 174 E HA -0.238 4.112 4.350 -0.001 0.000 0.193 174 E C 2.421 179.036 176.600 0.026 0.000 0.988 174 E CA 1.079 57.526 56.400 0.077 0.000 0.804 174 E CB -0.140 29.584 29.700 0.041 0.000 0.745 174 E HN 0.281 nan 8.360 nan 0.000 0.458 175 R N 0.000 120.503 120.500 0.005 0.000 2.091 175 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 175 R C 2.209 178.501 176.300 -0.014 0.000 1.136 175 R CA 1.737 57.835 56.100 -0.003 0.000 0.959 175 R CB -0.315 29.979 30.300 -0.010 0.000 0.856 175 R HN 0.271 nan 8.270 nan 0.000 0.437 176 I N 0.535 121.077 120.570 -0.047 0.000 2.286 176 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 176 I C 2.075 178.106 176.117 -0.143 0.000 1.104 176 I CA 0.814 62.023 61.300 -0.153 0.000 1.397 176 I CB -0.073 37.696 38.000 -0.385 0.000 1.072 176 I HN 0.241 nan 8.210 nan 0.000 0.417 177 L N 0.517 121.684 121.223 -0.094 0.000 2.201 177 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 177 L C 1.527 178.386 176.870 -0.018 0.000 1.105 177 L CA 1.079 55.886 54.840 -0.054 0.000 0.775 177 L CB -0.554 41.496 42.059 -0.015 0.000 0.913 177 L HN 0.351 nan 8.230 nan 0.000 0.440 178 N N 0.054 118.751 118.700 -0.006 0.000 2.280 178 N HA -0.009 4.731 4.740 -0.001 0.000 0.192 178 N C 0.491 176.006 175.510 0.008 0.000 1.109 178 N CA 0.144 53.197 53.050 0.005 0.000 0.855 178 N CB 0.220 38.714 38.487 0.012 0.000 0.974 178 N HN 0.292 nan 8.380 nan 0.000 0.482 179 K N 3.080 123.485 120.400 0.008 0.000 2.451 179 K HA 0.055 4.374 4.320 -0.001 0.000 0.280 179 K C -2.301 174.317 176.600 0.031 0.000 1.020 179 K CA -0.925 55.379 56.287 0.027 0.000 1.008 179 K CB 0.573 33.102 32.500 0.049 0.000 0.917 179 K HN -0.057 nan 8.250 nan 0.000 0.478 180 P HA 0.075 nan 4.420 nan 0.000 0.276 180 P C 0.276 177.591 177.300 0.025 0.000 1.235 180 P CA 0.398 63.511 63.100 0.021 0.000 0.772 180 P CB 0.921 32.631 31.700 0.018 0.000 0.871 181 G N 1.727 110.535 108.800 0.014 0.000 2.159 181 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.256 181 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.256 181 G C -0.041 174.864 174.900 0.009 0.000 0.977 181 G CA -0.043 45.060 45.100 0.005 0.000 0.652 181 G HN 0.617 nan 8.290 nan 0.000 0.531 182 L N 0.603 121.846 121.223 0.034 0.000 2.601 182 L HA 0.424 4.763 4.340 -0.001 0.000 0.277 182 L C 1.456 178.326 176.870 -0.000 0.000 1.219 182 L CA 1.835 56.718 54.840 0.072 0.000 0.915 182 L CB 0.630 42.733 42.059 0.073 0.000 1.160 182 L HN 0.295 nan 8.230 nan 0.000 0.494 183 K N 3.413 123.779 120.400 -0.057 0.000 2.262 183 K HA 0.115 4.435 4.320 -0.001 0.000 0.200 183 K C -0.665 175.697 176.600 -0.398 0.000 1.058 183 K CA 0.189 56.276 56.287 -0.333 0.000 0.974 183 K CB 0.318 32.467 32.500 -0.585 0.000 0.910 183 K HN 0.557 nan 8.250 nan 0.000 0.484 184 Y N 1.270 121.681 120.300 0.185 0.000 2.361 184 Y HA 0.374 4.923 4.550 -0.001 0.000 0.337 184 Y C -0.587 175.549 175.900 0.394 0.000 0.965 184 Y CA -1.242 56.985 58.100 0.213 0.000 1.091 184 Y CB 1.657 40.198 38.460 0.135 0.000 1.182 184 Y HN -0.200 nan 8.280 nan 0.000 0.450 185 K N 4.203 124.835 120.400 0.387 0.000 2.185 185 K HA 0.419 4.739 4.320 -0.001 0.000 0.271 185 K C -2.650 174.092 176.600 0.237 0.000 1.013 185 K CA -1.810 54.601 56.287 0.207 0.000 0.943 185 K CB 0.662 33.214 32.500 0.087 0.000 0.998 185 K HN 0.290 nan 8.250 nan 0.000 0.468 186 P HA -0.088 nan 4.420 nan 0.000 0.267 186 P C 0.414 177.731 177.300 0.029 0.000 1.205 186 P CA -0.155 62.941 63.100 -0.007 0.000 0.765 186 P CB 0.677 32.167 31.700 -0.349 0.000 0.828 187 V N 1.340 121.299 119.914 0.074 0.000 3.129 187 V HA 0.026 4.145 4.120 -0.001 0.000 0.259 187 V C 0.728 176.818 176.094 -0.007 0.000 1.116 187 V CA 0.849 63.163 62.300 0.025 0.000 1.127 187 V CB -1.222 30.621 31.823 0.033 0.000 0.742 187 V HN 0.717 nan 8.190 nan 0.000 0.474 188 C N -1.154 118.138 119.300 -0.012 0.000 3.306 188 C HA 0.756 5.216 4.460 -0.001 0.000 0.335 188 C C -1.103 173.857 174.990 -0.050 0.000 1.382 188 C CA -0.654 58.352 59.018 -0.021 0.000 1.254 188 C CB 1.101 28.844 27.740 0.004 0.000 1.555 188 C HN 0.379 nan 8.230 nan 0.000 0.463 189 N N 1.159 119.842 118.700 -0.030 0.000 2.549 189 N HA 0.293 5.032 4.740 -0.001 0.000 0.281 189 N C -1.246 174.276 175.510 0.020 0.000 1.084 189 N CA 0.078 53.108 53.050 -0.035 0.000 0.862 189 N CB 1.624 40.105 38.487 -0.009 0.000 1.333 189 N HN 0.925 nan 8.380 nan 0.000 0.523 190 Q N 3.361 123.187 119.800 0.044 0.000 2.361 190 Q HA 0.452 4.792 4.340 -0.001 0.000 0.250 190 Q C -0.613 175.509 176.000 0.204 0.000 1.023 190 Q CA -0.438 55.439 55.803 0.123 0.000 0.915 190 Q CB 0.424 29.241 28.738 0.131 0.000 1.238 190 Q HN 0.482 nan 8.270 nan 0.000 0.451 191 V N 0.345 120.310 119.914 0.085 0.000 3.160 191 V HA 0.520 4.640 4.120 -0.001 0.000 0.310 191 V C -0.587 175.117 176.094 -0.650 0.000 1.181 191 V CA -1.265 60.982 62.300 -0.090 0.000 1.047 191 V CB 1.768 33.570 31.823 -0.035 0.000 1.068 191 V HN 0.790 nan 8.190 nan 0.000 0.441 192 E N 0.155 119.769 120.200 -0.977 0.000 2.366 192 E HA 0.407 4.757 4.350 -0.001 0.000 0.266 192 E C -1.109 175.220 176.600 -0.452 0.000 1.015 192 E CA -0.092 55.755 56.400 -0.921 0.000 0.906 192 E CB 0.810 30.206 29.700 -0.506 0.000 0.979 192 E HN 0.941 nan 8.360 nan 0.000 0.443 193 C N 7.303 126.401 119.300 -0.336 0.000 2.716 193 C HA 0.510 4.969 4.460 -0.001 0.000 0.366 193 C C -1.155 173.739 174.990 -0.159 0.000 1.073 193 C CA -0.339 58.507 59.018 -0.287 0.000 1.260 193 C CB 0.332 27.980 27.740 -0.153 0.000 1.755 193 C HN 1.002 nan 8.230 nan 0.000 0.475 194 H N 2.832 121.943 119.070 0.069 0.000 3.054 194 H HA 0.339 4.894 4.556 -0.001 0.000 0.271 194 H C 0.138 175.513 175.328 0.078 0.000 1.551 194 H CA -0.581 55.510 56.048 0.071 0.000 1.196 194 H CB 0.534 30.323 29.762 0.046 0.000 1.867 194 H HN 0.431 nan 8.280 nan 0.000 0.637 195 L N -0.644 120.685 121.223 0.177 0.000 2.131 195 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 195 L C 1.645 178.659 176.870 0.240 0.000 1.092 195 L CA 1.435 56.281 54.840 0.010 0.000 0.759 195 L CB -0.470 41.456 42.059 -0.223 0.000 0.903 195 L HN 0.439 nan 8.230 nan 0.000 0.435 196 Y N -0.981 119.570 120.300 0.419 0.000 2.511 196 Y HA 0.256 4.805 4.550 -0.001 0.000 0.279 196 Y C 0.590 176.630 175.900 0.233 0.000 1.157 196 Y CA -0.477 57.816 58.100 0.322 0.000 1.300 196 Y CB 0.234 38.914 38.460 0.366 0.000 1.052 196 Y HN 0.039 nan 8.280 nan 0.000 0.529 197 L N 1.405 122.736 121.223 0.179 0.000 2.420 197 L HA 0.293 4.632 4.340 -0.001 0.000 0.260 197 L C 0.303 177.078 176.870 -0.159 0.000 1.508 197 L CA -0.236 54.554 54.840 -0.083 0.000 0.835 197 L CB -0.053 41.840 42.059 -0.278 0.000 1.018 197 L HN 0.029 nan 8.230 nan 0.000 0.520 198 N N 0.197 118.899 118.700 0.004 0.000 2.494 198 N HA -0.068 4.672 4.740 -0.001 0.000 0.182 198 N C 0.035 175.545 175.510 0.001 0.000 1.076 198 N CA 0.434 53.515 53.050 0.051 0.000 0.908 198 N CB -0.116 38.492 38.487 0.202 0.000 0.967 198 N HN 0.539 nan 8.380 nan 0.000 0.449 199 Q N -0.567 119.217 119.800 -0.026 0.000 2.451 199 Q HA -0.193 4.146 4.340 -0.001 0.000 0.305 199 Q C 0.590 176.587 176.000 -0.004 0.000 1.345 199 Q CA 0.875 56.661 55.803 -0.029 0.000 0.854 199 Q CB -2.475 26.230 28.738 -0.056 0.000 1.162 199 Q HN 0.764 nan 8.270 nan 0.000 0.440 200 S N -0.994 114.714 115.700 0.013 0.000 2.382 200 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 200 S C 1.591 176.205 174.600 0.023 0.000 1.027 200 S CA 0.796 59.007 58.200 0.018 0.000 0.991 200 S CB 0.161 63.379 63.200 0.030 0.000 0.823 200 S HN 0.278 nan 8.310 nan 0.000 0.469 201 K N 0.970 121.384 120.400 0.024 0.000 2.025 201 K HA 0.109 4.429 4.320 -0.001 0.000 0.207 201 K C 2.188 178.825 176.600 0.062 0.000 1.049 201 K CA 1.436 57.745 56.287 0.037 0.000 0.933 201 K CB -0.714 31.798 32.500 0.020 0.000 0.714 201 K HN 0.511 nan 8.250 nan 0.000 0.438 202 M N 1.030 120.654 119.600 0.041 0.000 2.117 202 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 202 M C 1.945 178.303 176.300 0.097 0.000 1.065 202 M CA 1.218 56.557 55.300 0.066 0.000 1.114 202 M CB -0.360 32.254 32.600 0.023 0.000 1.361 202 M HN 0.067 nan 8.290 nan 0.000 0.408 203 L N 0.288 121.537 121.223 0.044 0.000 2.083 203 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 203 L C 1.700 178.588 176.870 0.029 0.000 1.083 203 L CA 2.033 56.886 54.840 0.021 0.000 0.752 203 L CB -1.064 40.988 42.059 -0.012 0.000 0.899 203 L HN 0.333 nan 8.230 nan 0.000 0.433 204 D N -1.739 118.689 120.400 0.045 0.000 2.117 204 D HA -0.239 4.401 4.640 -0.001 0.000 0.198 204 D C 1.992 178.322 176.300 0.051 0.000 0.982 204 D CA 1.478 55.500 54.000 0.037 0.000 0.828 204 D CB -0.245 40.581 40.800 0.043 0.000 0.967 204 D HN 0.472 nan 8.370 nan 0.000 0.464 205 Y N 1.309 121.599 120.300 -0.018 0.000 2.145 205 Y HA -0.263 4.287 4.550 -0.001 0.000 0.286 205 Y C 2.461 178.347 175.900 -0.024 0.000 1.145 205 Y CA 1.330 59.419 58.100 -0.018 0.000 1.148 205 Y CB -0.493 37.960 38.460 -0.013 0.000 0.981 205 Y HN -0.017 nan 8.280 nan 0.000 0.507 206 C N 0.905 120.240 119.300 0.059 0.000 2.429 206 C HA -0.173 4.287 4.460 -0.001 0.000 0.277 206 C C 2.634 177.558 174.990 -0.111 0.000 1.262 206 C CA 1.477 60.473 59.018 -0.037 0.000 1.733 206 C CB -1.007 26.756 27.740 0.037 0.000 2.010 206 C HN 0.538 nan 8.230 nan 0.000 0.483 207 K N 1.397 121.750 120.400 -0.077 0.000 2.097 207 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 207 K C 2.167 178.702 176.600 -0.108 0.000 1.049 207 K CA 1.909 58.150 56.287 -0.078 0.000 0.933 207 K CB -0.272 32.197 32.500 -0.051 0.000 0.717 207 K HN 0.667 nan 8.250 nan 0.000 0.442 208 S N 0.695 116.305 115.700 -0.150 0.000 2.453 208 S HA -0.014 4.455 4.470 -0.001 0.000 0.231 208 S C 1.394 175.871 174.600 -0.204 0.000 1.005 208 S CA 0.734 58.835 58.200 -0.164 0.000 0.949 208 S CB 0.086 63.183 63.200 -0.172 0.000 0.774 208 S HN 0.103 nan 8.310 nan 0.000 0.510 209 K N 0.836 121.073 120.400 -0.272 0.000 2.358 209 K HA 0.194 4.514 4.320 -0.001 0.000 0.197 209 K C -0.401 176.111 176.600 -0.148 0.000 1.025 209 K CA 0.184 56.324 56.287 -0.244 0.000 1.104 209 K CB -0.126 32.155 32.500 -0.364 0.000 0.855 209 K HN 0.230 nan 8.250 nan 0.000 0.531 210 D N 0.944 121.271 120.400 -0.121 0.000 2.800 210 D HA -0.182 4.457 4.640 -0.001 0.000 0.232 210 D C -0.516 175.738 176.300 -0.078 0.000 1.137 210 D CA 0.715 54.663 54.000 -0.086 0.000 0.718 210 D CB -1.432 39.326 40.800 -0.070 0.000 1.084 210 D HN 0.296 nan 8.370 nan 0.000 0.432 211 I N 1.223 121.744 120.570 -0.082 0.000 2.378 211 I HA 0.350 4.519 4.170 -0.001 0.000 0.291 211 I C 1.136 177.226 176.117 -0.045 0.000 0.992 211 I CA -1.112 60.153 61.300 -0.059 0.000 1.154 211 I CB 1.573 39.540 38.000 -0.054 0.000 1.315 211 I HN -0.002 nan 8.210 nan 0.000 0.448 212 I N 4.314 124.860 120.570 -0.039 0.000 2.532 212 I HA 0.428 4.598 4.170 -0.001 0.000 0.292 212 I C -0.867 175.240 176.117 -0.016 0.000 1.014 212 I CA -0.634 60.646 61.300 -0.033 0.000 1.340 212 I CB 1.424 39.401 38.000 -0.040 0.000 1.422 212 I HN 0.400 nan 8.210 nan 0.000 0.528 213 L N 7.022 128.237 121.223 -0.013 0.000 2.260 213 L HA 0.436 4.776 4.340 -0.001 0.000 0.289 213 L C -0.562 176.308 176.870 -0.000 0.000 1.057 213 L CA -0.132 54.705 54.840 -0.005 0.000 0.811 213 L CB 1.128 43.178 42.059 -0.014 0.000 1.184 213 L HN 0.523 nan 8.230 nan 0.000 0.429 214 V N 4.495 124.422 119.914 0.022 0.000 2.394 214 V HA 0.528 4.648 4.120 -0.001 0.000 0.282 214 V C 0.212 176.336 176.094 0.051 0.000 1.031 214 V CA -0.434 61.894 62.300 0.048 0.000 0.881 214 V CB 1.455 33.330 31.823 0.086 0.000 0.982 214 V HN 0.901 nan 8.190 nan 0.000 0.451 215 S N 5.220 120.941 115.700 0.035 0.000 2.565 215 S HA 0.813 5.283 4.470 -0.001 0.000 0.290 215 S C -0.852 173.812 174.600 0.107 0.000 1.150 215 S CA -0.610 57.598 58.200 0.012 0.000 1.058 215 S CB 1.421 64.611 63.200 -0.017 0.000 1.032 215 S HN 0.766 nan 8.310 nan 0.000 0.510 216 Y N -2.011 118.325 120.300 0.060 0.000 2.570 216 Y HA 0.657 5.206 4.550 -0.001 0.000 0.345 216 Y C 0.244 176.224 175.900 0.133 0.000 1.014 216 Y CA -1.833 56.309 58.100 0.070 0.000 1.063 216 Y CB 0.121 38.623 38.460 0.071 0.000 1.272 216 Y HN 0.874 nan 8.280 nan 0.000 0.477 217 C N 1.192 120.718 119.300 0.376 0.000 4.432 217 C HA -0.250 4.209 4.460 -0.001 0.000 0.294 217 C C 1.778 176.880 174.990 0.187 0.000 1.398 217 C CA 1.263 60.444 59.018 0.270 0.000 1.988 217 C CB -3.036 24.955 27.740 0.419 0.000 1.251 217 C HN 1.086 nan 8.230 nan 0.000 0.791 218 T N 0.019 114.651 114.554 0.129 0.000 2.759 218 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 218 T C 1.271 175.999 174.700 0.047 0.000 1.042 218 T CA 1.566 63.728 62.100 0.102 0.000 1.140 218 T CB -0.030 68.873 68.868 0.058 0.000 0.864 218 T HN 0.720 nan 8.240 nan 0.000 0.455 219 L N 0.348 121.555 121.223 -0.026 0.000 2.741 219 L HA 0.380 4.720 4.340 -0.001 0.000 0.237 219 L C 1.560 178.305 176.870 -0.208 0.000 1.178 219 L CA 0.007 54.790 54.840 -0.094 0.000 0.973 219 L CB -0.208 41.803 42.059 -0.080 0.000 1.255 219 L HN 0.456 nan 8.230 nan 0.000 0.498 220 G N 0.625 109.241 108.800 -0.307 0.000 2.132 220 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.228 220 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.228 220 G C 0.289 174.731 174.900 -0.762 0.000 1.000 220 G CA 0.531 45.227 45.100 -0.673 0.000 0.693 220 G HN 0.743 nan 8.290 nan 0.000 0.515 221 S N -2.609 112.865 115.700 -0.377 0.000 3.849 221 S HA 0.043 4.512 4.470 -0.001 0.000 0.654 221 S C 1.323 175.782 174.600 -0.234 0.000 1.808 221 S CA 1.044 59.113 58.200 -0.218 0.000 1.951 221 S CB -1.242 61.816 63.200 -0.237 0.000 0.330 221 S HN 2.193 nan 8.310 nan 0.000 1.627 222 S N 0.599 116.201 115.700 -0.163 0.000 2.593 222 S HA 0.252 4.721 4.470 -0.001 0.000 0.217 222 S C 0.899 175.351 174.600 -0.247 0.000 0.966 222 S CA 0.416 58.509 58.200 -0.179 0.000 0.914 222 S CB -0.705 62.432 63.200 -0.105 0.000 0.776 222 S HN 1.176 nan 8.310 nan 0.000 0.523 223 R N 1.306 121.589 120.500 -0.362 0.000 3.516 223 R HA -0.135 4.204 4.340 -0.001 0.000 0.271 223 R C -0.811 175.286 176.300 -0.339 0.000 1.098 223 R CA 0.871 56.767 56.100 -0.340 0.000 0.732 223 R CB -2.192 27.988 30.300 -0.199 0.000 1.152 223 R HN 0.568 nan 8.270 nan 0.000 0.455 224 D N 1.688 121.797 120.400 -0.485 0.000 2.382 224 D HA -0.015 4.624 4.640 -0.001 0.000 0.259 224 D C 1.333 177.412 176.300 -0.368 0.000 1.224 224 D CA 0.287 54.081 54.000 -0.342 0.000 0.894 224 D CB 0.778 41.449 40.800 -0.216 0.000 1.127 224 D HN 0.376 nan 8.370 nan 0.000 0.487 225 K N 1.390 121.688 120.400 -0.169 0.000 2.360 225 K HA -0.147 4.172 4.320 -0.001 0.000 0.201 225 K C 1.443 178.020 176.600 -0.038 0.000 1.046 225 K CA 1.347 57.573 56.287 -0.102 0.000 0.945 225 K CB -0.292 32.177 32.500 -0.051 0.000 0.750 225 K HN 0.371 nan 8.250 nan 0.000 0.464 226 T N -1.623 112.938 114.554 0.011 0.000 2.995 226 T HA -0.077 4.272 4.350 -0.001 0.000 0.269 226 T C 1.411 176.248 174.700 0.228 0.000 1.091 226 T CA 0.571 62.737 62.100 0.110 0.000 1.128 226 T CB -0.429 68.524 68.868 0.141 0.000 0.891 226 T HN 0.719 nan 8.240 nan 0.000 0.492 227 W N -0.163 121.164 121.300 0.046 0.000 2.121 227 W HA 0.545 5.205 4.660 -0.001 0.000 0.275 227 W C -1.223 175.392 176.519 0.159 0.000 0.903 227 W CA -0.531 56.882 57.345 0.113 0.000 1.253 227 W CB 0.360 29.882 29.460 0.104 0.000 1.016 227 W HN -0.072 nan 8.180 nan 0.000 0.537 228 V N 3.521 123.178 119.914 -0.429 0.000 2.417 228 V HA 0.144 4.264 4.120 -0.001 0.000 0.291 228 V C -0.322 175.721 176.094 -0.084 0.000 1.024 228 V CA -0.390 61.716 62.300 -0.323 0.000 0.861 228 V CB 1.649 33.126 31.823 -0.578 0.000 0.985 228 V HN -0.094 nan 8.190 nan 0.000 0.436 229 D N 3.996 124.423 120.400 0.045 0.000 2.382 229 D HA 0.034 4.674 4.640 -0.001 0.000 0.259 229 D C 1.152 177.489 176.300 0.061 0.000 1.224 229 D CA 0.118 54.159 54.000 0.068 0.000 0.894 229 D CB 1.205 42.072 40.800 0.111 0.000 1.127 229 D HN 0.418 nan 8.370 nan 0.000 0.487 230 Q N 2.950 122.764 119.800 0.023 0.000 2.439 230 Q HA -0.104 4.235 4.340 -0.001 0.000 0.211 230 Q C 0.660 176.675 176.000 0.025 0.000 0.978 230 Q CA 0.955 56.765 55.803 0.012 0.000 0.897 230 Q CB -0.022 28.712 28.738 -0.007 0.000 0.956 230 Q HN 0.587 nan 8.270 nan 0.000 0.483 231 K N 0.942 121.365 120.400 0.039 0.000 2.500 231 K HA 0.105 4.424 4.320 -0.001 0.000 0.206 231 K C 0.231 176.844 176.600 0.023 0.000 1.034 231 K CA -0.150 56.151 56.287 0.023 0.000 1.179 231 K CB 0.524 33.036 32.500 0.019 0.000 0.884 231 K HN 0.071 nan 8.250 nan 0.000 0.493 232 S N 1.283 117.025 115.700 0.071 0.000 2.646 232 S HA 0.409 4.879 4.470 -0.001 0.000 0.276 232 S C -2.247 172.334 174.600 -0.032 0.000 1.222 232 S CA -1.527 56.705 58.200 0.053 0.000 1.014 232 S CB 0.811 64.225 63.200 0.358 0.000 0.991 232 S HN -0.026 nan 8.310 nan 0.000 0.533 233 P HA 0.166 nan 4.420 nan 0.000 0.271 233 P C -0.836 176.566 177.300 0.169 0.000 1.216 233 P CA -0.407 62.644 63.100 -0.082 0.000 0.776 233 P CB 0.459 32.003 31.700 -0.261 0.000 0.881 234 V N 5.197 125.177 119.914 0.110 0.000 2.353 234 V HA 0.012 4.131 4.120 -0.001 0.000 0.264 234 V C 2.027 178.157 176.094 0.060 0.000 1.049 234 V CA -0.075 62.265 62.300 0.067 0.000 0.896 234 V CB 0.319 32.147 31.823 0.008 0.000 1.025 234 V HN 0.578 nan 8.190 nan 0.000 0.475 235 L N 5.089 126.298 121.223 -0.025 0.000 2.012 235 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 235 L C 1.946 178.708 176.870 -0.179 0.000 1.073 235 L CA 1.962 56.650 54.840 -0.254 0.000 0.748 235 L CB -0.001 41.798 42.059 -0.434 0.000 0.891 235 L HN 0.594 nan 8.230 nan 0.000 0.431 236 L N -0.529 120.617 121.223 -0.129 0.000 2.633 236 L HA -0.116 4.224 4.340 -0.001 0.000 0.235 236 L C 1.111 177.950 176.870 -0.053 0.000 1.163 236 L CA 0.290 55.075 54.840 -0.091 0.000 0.859 236 L CB -0.555 41.455 42.059 -0.081 0.000 0.973 236 L HN 0.316 nan 8.230 nan 0.000 0.451 237 D N -1.262 119.118 120.400 -0.034 0.000 2.379 237 D HA -0.030 4.610 4.640 -0.001 0.000 0.208 237 D C 0.653 176.956 176.300 0.005 0.000 1.065 237 D CA 0.188 54.181 54.000 -0.012 0.000 0.848 237 D CB 0.109 40.906 40.800 -0.005 0.000 0.949 237 D HN 0.162 nan 8.370 nan 0.000 0.509 238 D N 1.420 121.829 120.400 0.016 0.000 2.581 238 D HA -0.067 4.572 4.640 -0.001 0.000 0.238 238 D C -1.500 174.813 176.300 0.022 0.000 1.145 238 D CA -1.090 52.940 54.000 0.050 0.000 0.866 238 D CB 1.945 42.790 40.800 0.075 0.000 1.151 238 D HN -0.051 nan 8.370 nan 0.000 0.500 239 P HA -0.186 nan 4.420 nan 0.000 0.214 239 P C 1.623 178.930 177.300 0.012 0.000 1.163 239 P CA 0.652 63.759 63.100 0.012 0.000 0.889 239 P CB 0.252 31.958 31.700 0.010 0.000 0.790 240 V N -0.809 119.116 119.914 0.018 0.000 2.407 240 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 240 V C 2.376 178.475 176.094 0.009 0.000 1.055 240 V CA 1.581 63.891 62.300 0.016 0.000 1.049 240 V CB -1.192 30.642 31.823 0.018 0.000 0.662 240 V HN 0.069 nan 8.190 nan 0.000 0.455 241 L N -0.216 121.005 121.223 -0.004 0.000 2.056 241 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 241 L C 2.334 179.200 176.870 -0.006 0.000 1.078 241 L CA 2.052 56.879 54.840 -0.022 0.000 0.749 241 L CB -0.767 41.260 42.059 -0.054 0.000 0.901 241 L HN 0.335 nan 8.230 nan 0.000 0.433 242 C N -0.294 119.004 119.300 -0.004 0.000 2.435 242 C HA 0.024 4.483 4.460 -0.001 0.000 0.279 242 C C 2.976 177.971 174.990 0.008 0.000 1.321 242 C CA 0.465 59.482 59.018 -0.002 0.000 1.752 242 C CB -1.627 26.110 27.740 -0.005 0.000 1.959 242 C HN 0.713 nan 8.230 nan 0.000 0.500 243 A N 0.823 123.651 122.820 0.014 0.000 1.873 243 A HA -0.068 4.251 4.320 -0.001 0.000 0.215 243 A C 2.003 179.612 177.584 0.042 0.000 1.186 243 A CA 1.430 53.478 52.037 0.019 0.000 0.616 243 A CB -0.539 18.472 19.000 0.017 0.000 0.823 243 A HN 0.564 nan 8.150 nan 0.000 0.442 244 I N -0.130 120.482 120.570 0.069 0.000 2.226 244 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 244 I C 2.953 179.191 176.117 0.202 0.000 1.100 244 I CA 1.024 62.418 61.300 0.157 0.000 1.374 244 I CB -0.375 37.712 38.000 0.144 0.000 1.057 244 I HN 0.351 nan 8.210 nan 0.000 0.413 245 A N 0.808 123.678 122.820 0.084 0.000 1.933 245 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 245 A C 2.422 180.022 177.584 0.028 0.000 1.175 245 A CA 1.680 53.735 52.037 0.030 0.000 0.628 245 A CB -0.478 18.515 19.000 -0.012 0.000 0.814 245 A HN 0.265 nan 8.150 nan 0.000 0.444 246 K N 0.555 120.969 120.400 0.023 0.000 2.057 246 K HA -0.165 4.155 4.320 -0.001 0.000 0.206 246 K C 1.999 178.592 176.600 -0.012 0.000 1.050 246 K CA 1.968 58.254 56.287 -0.001 0.000 0.935 246 K CB -0.329 32.168 32.500 -0.005 0.000 0.715 246 K HN 0.528 nan 8.250 nan 0.000 0.439 247 K N -0.624 119.775 120.400 -0.001 0.000 2.209 247 K HA -0.151 4.168 4.320 -0.001 0.000 0.204 247 K C 0.908 177.374 176.600 -0.223 0.000 1.048 247 K CA 1.259 57.483 56.287 -0.105 0.000 0.940 247 K CB -0.026 32.402 32.500 -0.121 0.000 0.729 247 K HN 0.149 nan 8.250 nan 0.000 0.451 248 Y N -0.123 120.117 120.300 -0.101 0.000 2.467 248 Y HA 0.230 4.779 4.550 -0.001 0.000 0.250 248 Y C -0.050 175.728 175.900 -0.202 0.000 1.155 248 Y CA -0.397 57.608 58.100 -0.158 0.000 1.249 248 Y CB 0.819 39.119 38.460 -0.268 0.000 1.146 248 Y HN -0.076 nan 8.280 nan 0.000 0.524 249 K N 0.518 120.897 120.400 -0.035 0.000 3.129 249 K HA -0.189 4.130 4.320 -0.001 0.000 0.273 249 K C -0.622 175.916 176.600 -0.103 0.000 1.123 249 K CA 0.494 56.746 56.287 -0.058 0.000 0.800 249 K CB -1.109 31.363 32.500 -0.047 0.000 1.238 249 K HN 0.241 nan 8.250 nan 0.000 0.492 250 Q N -0.760 118.946 119.800 -0.157 0.000 2.378 250 Q HA 0.449 4.789 4.340 -0.001 0.000 0.276 250 Q C 0.327 176.252 176.000 -0.125 0.000 1.083 250 Q CA -0.242 55.420 55.803 -0.234 0.000 0.856 250 Q CB 1.605 29.987 28.738 -0.593 0.000 1.383 250 Q HN 0.331 nan 8.270 nan 0.000 0.458 251 T N -2.680 111.824 114.554 -0.085 0.000 2.882 251 T HA 0.280 4.629 4.350 -0.001 0.000 0.287 251 T C -1.939 172.743 174.700 -0.029 0.000 1.014 251 T CA -1.493 60.584 62.100 -0.037 0.000 1.049 251 T CB 0.860 69.722 68.868 -0.010 0.000 1.001 251 T HN 0.171 nan 8.240 nan 0.000 0.525 252 P HA -0.013 nan 4.420 nan 0.000 0.217 252 P C 1.706 178.999 177.300 -0.012 0.000 1.150 252 P CA 1.387 64.474 63.100 -0.022 0.000 0.832 252 P CB -0.267 31.414 31.700 -0.031 0.000 0.787 253 A N -0.448 122.368 122.820 -0.007 0.000 1.883 253 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 253 A C 2.228 179.835 177.584 0.038 0.000 1.186 253 A CA 1.597 53.636 52.037 0.004 0.000 0.624 253 A CB -1.719 17.286 19.000 0.008 0.000 0.822 253 A HN 0.113 nan 8.150 nan 0.000 0.444 254 L N -0.561 120.702 121.223 0.067 0.000 2.083 254 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 254 L C 2.495 179.501 176.870 0.228 0.000 1.083 254 L CA 1.032 55.961 54.840 0.150 0.000 0.752 254 L CB -0.339 41.834 42.059 0.191 0.000 0.899 254 L HN 0.276 nan 8.230 nan 0.000 0.433 255 V N -0.420 119.591 119.914 0.162 0.000 2.453 255 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 255 V C 2.619 178.764 176.094 0.085 0.000 1.048 255 V CA 1.553 63.949 62.300 0.161 0.000 1.049 255 V CB -0.604 31.246 31.823 0.045 0.000 0.672 255 V HN 0.461 nan 8.190 nan 0.000 0.457 256 A N -0.281 122.563 122.820 0.039 0.000 1.930 256 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 256 A C 2.114 179.746 177.584 0.080 0.000 1.175 256 A CA 1.771 53.823 52.037 0.024 0.000 0.627 256 A CB -0.407 18.580 19.000 -0.022 0.000 0.815 256 A HN 0.436 nan 8.150 nan 0.000 0.443 257 L N -0.474 120.777 121.223 0.046 0.000 2.044 257 L HA 0.020 4.359 4.340 -0.001 0.000 0.205 257 L C 2.366 179.205 176.870 -0.052 0.000 1.075 257 L CA 2.211 57.055 54.840 0.008 0.000 0.747 257 L CB -0.633 41.422 42.059 -0.006 0.000 0.903 257 L HN 0.356 nan 8.230 nan 0.000 0.435 258 R N -1.341 119.105 120.500 -0.091 0.000 2.105 258 R HA -0.280 4.059 4.340 -0.001 0.000 0.239 258 R C 2.299 178.515 176.300 -0.140 0.000 1.135 258 R CA 2.031 57.979 56.100 -0.253 0.000 0.967 258 R CB -1.141 28.889 30.300 -0.451 0.000 0.861 258 R HN 0.569 nan 8.270 nan 0.000 0.442 259 Y N 0.779 120.998 120.300 -0.134 0.000 2.165 259 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 259 Y C 1.860 177.710 175.900 -0.083 0.000 1.155 259 Y CA 1.993 60.038 58.100 -0.091 0.000 1.164 259 Y CB -0.147 38.283 38.460 -0.049 0.000 0.978 259 Y HN 0.142 nan 8.280 nan 0.000 0.513 260 Q N 0.399 120.131 119.800 -0.113 0.000 2.016 260 Q HA -0.159 4.181 4.340 -0.001 0.000 0.200 260 Q C 2.530 178.410 176.000 -0.200 0.000 0.978 260 Q CA 1.832 57.518 55.803 -0.194 0.000 0.833 260 Q CB -0.776 27.933 28.738 -0.047 0.000 0.895 260 Q HN 0.564 nan 8.270 nan 0.000 0.427 261 L N 0.868 121.987 121.223 -0.174 0.000 2.012 261 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 261 L C 2.578 179.354 176.870 -0.157 0.000 1.073 261 L CA 1.394 56.135 54.840 -0.166 0.000 0.748 261 L CB -0.460 41.438 42.059 -0.268 0.000 0.891 261 L HN 0.307 nan 8.230 nan 0.000 0.431 262 Q N -0.066 119.616 119.800 -0.197 0.000 2.291 262 Q HA -0.185 4.155 4.340 -0.001 0.000 0.206 262 Q C 1.829 177.727 176.000 -0.170 0.000 0.976 262 Q CA 1.149 56.854 55.803 -0.163 0.000 0.875 262 Q CB -0.021 28.624 28.738 -0.155 0.000 0.927 262 Q HN 0.613 nan 8.270 nan 0.000 0.450 263 R N -1.053 119.297 120.500 -0.249 0.000 2.334 263 R HA 0.211 4.550 4.340 -0.001 0.000 0.220 263 R C 0.876 177.087 176.300 -0.148 0.000 0.917 263 R CA 0.686 56.648 56.100 -0.229 0.000 1.073 263 R CB 0.369 30.450 30.300 -0.365 0.000 1.056 263 R HN 0.156 nan 8.270 nan 0.000 0.506 264 G N 0.719 109.449 108.800 -0.116 0.000 2.159 264 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.227 264 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.227 264 G C 0.008 174.868 174.900 -0.067 0.000 0.986 264 G CA -0.043 45.013 45.100 -0.074 0.000 0.651 264 G HN 0.152 nan 8.290 nan 0.000 0.523 265 V N 0.859 120.721 119.914 -0.086 0.000 2.607 265 V HA 0.507 4.626 4.120 -0.001 0.000 0.289 265 V C 0.883 176.953 176.094 -0.039 0.000 1.053 265 V CA -0.551 61.712 62.300 -0.063 0.000 0.996 265 V CB 1.896 33.672 31.823 -0.078 0.000 0.995 265 V HN 0.190 nan 8.190 nan 0.000 0.476 266 V N 7.940 127.846 119.914 -0.014 0.000 2.320 266 V HA 0.287 4.407 4.120 -0.001 0.000 0.265 266 V C -1.941 174.162 176.094 0.014 0.000 1.048 266 V CA -1.358 60.949 62.300 0.010 0.000 0.865 266 V CB 1.254 33.092 31.823 0.025 0.000 1.043 266 V HN 0.773 nan 8.190 nan 0.000 0.474 267 P HA 0.398 nan 4.420 nan 0.000 0.286 267 P C -0.957 176.332 177.300 -0.019 0.000 1.261 267 P CA -0.466 62.633 63.100 -0.001 0.000 0.821 267 P CB 1.783 33.478 31.700 -0.007 0.000 1.013 268 L N 3.368 124.583 121.223 -0.014 0.000 2.317 268 L HA 0.556 4.896 4.340 -0.001 0.000 0.281 268 L C 0.535 177.380 176.870 -0.041 0.000 1.024 268 L CA -0.959 53.844 54.840 -0.061 0.000 0.810 268 L CB 1.249 43.288 42.059 -0.033 0.000 1.240 268 L HN 0.392 nan 8.230 nan 0.000 0.427 269 I N 0.344 120.860 120.570 -0.090 0.000 3.174 269 I HA 0.740 4.910 4.170 -0.001 0.000 0.313 269 I C -0.749 175.174 176.117 -0.324 0.000 1.155 269 I CA -0.835 60.397 61.300 -0.112 0.000 0.977 269 I CB 2.188 40.184 38.000 -0.007 0.000 1.248 269 I HN 0.543 nan 8.210 nan 0.000 0.453 270 R N 1.418 121.716 120.500 -0.336 0.000 2.536 270 R HA 0.685 5.025 4.340 -0.001 0.000 0.269 270 R C -1.901 174.215 176.300 -0.306 0.000 1.113 270 R CA -0.299 55.456 56.100 -0.575 0.000 0.948 270 R CB 1.759 31.736 30.300 -0.537 0.000 1.237 270 R HN 0.985 nan 8.270 nan 0.000 0.441 271 S N 3.909 119.528 115.700 -0.134 0.000 2.566 271 S HA 0.490 4.959 4.470 -0.001 0.000 0.273 271 S C -0.897 173.959 174.600 0.427 0.000 1.157 271 S CA -0.521 57.727 58.200 0.080 0.000 0.938 271 S CB 0.924 64.200 63.200 0.126 0.000 1.087 271 S HN 0.483 nan 8.310 nan 0.000 0.474 272 F N 2.781 122.775 119.950 0.074 0.000 2.664 272 F HA 0.407 4.934 4.527 -0.001 0.000 0.303 272 F C 1.170 177.014 175.800 0.074 0.000 1.092 272 F CA -0.609 57.451 58.000 0.100 0.000 1.305 272 F CB -0.229 38.808 39.000 0.061 0.000 1.054 272 F HN 0.554 nan 8.300 nan 0.000 0.565 273 N N 0.797 119.640 118.700 0.238 0.000 2.437 273 N HA 0.255 4.994 4.740 -0.001 0.000 0.259 273 N C 1.054 176.641 175.510 0.128 0.000 0.983 273 N CA 0.348 53.485 53.050 0.145 0.000 0.937 273 N CB 1.832 40.380 38.487 0.102 0.000 1.122 273 N HN 0.074 nan 8.380 nan 0.000 0.499 274 A N 4.586 127.465 122.820 0.099 0.000 1.986 274 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 274 A C 2.095 179.730 177.584 0.085 0.000 1.171 274 A CA 1.236 53.322 52.037 0.083 0.000 0.640 274 A CB -0.215 18.820 19.000 0.058 0.000 0.811 274 A HN 0.660 nan 8.150 nan 0.000 0.451 275 K N -0.054 120.392 120.400 0.076 0.000 2.062 275 K HA -0.013 4.306 4.320 -0.001 0.000 0.205 275 K C 2.150 178.801 176.600 0.085 0.000 1.051 275 K CA 1.211 57.541 56.287 0.071 0.000 0.941 275 K CB -0.313 32.220 32.500 0.055 0.000 0.719 275 K HN 0.544 nan 8.250 nan 0.000 0.440 276 R N 0.094 120.647 120.500 0.090 0.000 2.115 276 R HA 0.046 4.386 4.340 -0.001 0.000 0.230 276 R C 2.439 178.823 176.300 0.139 0.000 1.111 276 R CA 0.883 57.042 56.100 0.097 0.000 0.976 276 R CB -0.197 30.150 30.300 0.079 0.000 0.870 276 R HN 0.184 nan 8.270 nan 0.000 0.445 277 I N 1.037 121.702 120.570 0.159 0.000 2.179 277 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 277 I C 2.612 178.886 176.117 0.261 0.000 1.088 277 I CA 1.344 62.770 61.300 0.210 0.000 1.357 277 I CB -0.235 37.859 38.000 0.156 0.000 1.051 277 I HN 0.135 nan 8.210 nan 0.000 0.409 278 K N 1.184 121.694 120.400 0.183 0.000 2.097 278 K HA -0.256 4.064 4.320 -0.001 0.000 0.206 278 K C 2.085 178.771 176.600 0.145 0.000 1.049 278 K CA 1.653 58.036 56.287 0.159 0.000 0.933 278 K CB -0.100 32.465 32.500 0.109 0.000 0.717 278 K HN 0.274 nan 8.250 nan 0.000 0.442 279 E N 0.703 120.981 120.200 0.130 0.000 2.085 279 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 279 E C 1.896 178.574 176.600 0.130 0.000 0.994 279 E CA 1.236 57.703 56.400 0.111 0.000 0.801 279 E CB -0.085 29.669 29.700 0.090 0.000 0.743 279 E HN 0.383 nan 8.360 nan 0.000 0.453 280 L N 0.806 122.132 121.223 0.172 0.000 2.362 280 L HA -0.096 4.243 4.340 -0.001 0.000 0.219 280 L C 2.651 179.609 176.870 0.147 0.000 1.134 280 L CA 1.352 56.302 54.840 0.184 0.000 0.807 280 L CB -0.539 41.682 42.059 0.269 0.000 0.927 280 L HN 0.300 nan 8.230 nan 0.000 0.447 281 T N -3.678 110.958 114.554 0.136 0.000 3.072 281 T HA -0.150 4.199 4.350 -0.001 0.000 0.266 281 T C 1.416 176.155 174.700 0.066 0.000 1.127 281 T CA 0.647 62.769 62.100 0.037 0.000 1.107 281 T CB -0.148 68.737 68.868 0.029 0.000 0.910 281 T HN 0.443 nan 8.240 nan 0.000 0.513 282 Q N 0.232 120.087 119.800 0.092 0.000 2.246 282 Q HA 0.369 4.708 4.340 -0.001 0.000 0.202 282 Q C 1.869 177.942 176.000 0.121 0.000 0.883 282 Q CA -0.209 55.663 55.803 0.117 0.000 0.952 282 Q CB 0.429 29.241 28.738 0.123 0.000 1.078 282 Q HN 0.396 nan 8.270 nan 0.000 0.493 283 V N -0.171 119.753 119.914 0.017 0.000 3.026 283 V HA -0.165 3.954 4.120 -0.001 0.000 0.265 283 V C 0.789 176.627 176.094 -0.426 0.000 1.121 283 V CA 1.512 63.712 62.300 -0.167 0.000 1.142 283 V CB -0.270 31.389 31.823 -0.274 0.000 0.730 283 V HN 0.354 nan 8.190 nan 0.000 0.503 284 F N 0.116 120.019 119.950 -0.079 0.000 2.776 284 F HA 0.250 4.777 4.527 -0.000 0.000 0.300 284 F C 2.050 177.819 175.800 -0.053 0.000 1.116 284 F CA 0.314 58.249 58.000 -0.108 0.000 1.375 284 F CB 0.051 39.006 39.000 -0.075 0.000 1.109 284 F HN 0.245 nan 8.300 nan 0.000 0.585 285 E N 0.110 120.411 120.200 0.168 0.000 2.511 285 E HA -0.004 4.345 4.350 -0.001 0.000 0.196 285 E C -0.292 176.489 176.600 0.302 0.000 1.066 285 E CA 0.260 56.788 56.400 0.213 0.000 0.871 285 E CB -0.022 29.805 29.700 0.211 0.000 0.863 285 E HN 0.409 nan 8.360 nan 0.000 0.520 286 F N -1.633 118.344 119.950 0.044 0.000 2.745 286 F HA 0.510 5.037 4.527 -0.001 0.000 0.316 286 F C -1.541 174.263 175.800 0.008 0.000 1.155 286 F CA -1.308 56.719 58.000 0.044 0.000 0.937 286 F CB 1.400 40.427 39.000 0.044 0.000 1.361 286 F HN -0.353 nan 8.300 nan 0.000 0.472 287 Q N 2.013 121.903 119.800 0.151 0.000 2.268 287 Q HA 0.505 4.845 4.340 -0.001 0.000 0.266 287 Q C -2.023 174.031 176.000 0.090 0.000 1.006 287 Q CA -0.728 55.054 55.803 -0.035 0.000 0.824 287 Q CB 2.432 31.184 28.738 0.023 0.000 1.306 287 Q HN 0.916 nan 8.270 nan 0.000 0.424 288 L N 2.482 123.668 121.223 -0.061 0.000 2.416 288 L HA 0.517 4.856 4.340 -0.001 0.000 0.272 288 L C 0.394 177.342 176.870 0.130 0.000 1.161 288 L CA -0.337 54.491 54.840 -0.020 0.000 0.845 288 L CB 0.882 42.905 42.059 -0.061 0.000 1.119 288 L HN 0.695 nan 8.230 nan 0.000 0.464 289 A N 2.395 125.368 122.820 0.256 0.000 2.322 289 A HA 0.343 4.662 4.320 -0.001 0.000 0.269 289 A C 1.261 178.926 177.584 0.135 0.000 1.094 289 A CA -0.288 51.860 52.037 0.185 0.000 0.807 289 A CB 0.713 19.831 19.000 0.197 0.000 1.047 289 A HN 0.864 nan 8.150 nan 0.000 0.487 290 S N 1.076 116.833 115.700 0.095 0.000 2.378 290 S HA -0.274 4.196 4.470 -0.001 0.000 0.229 290 S C 1.877 176.528 174.600 0.086 0.000 1.052 290 S CA 1.967 60.213 58.200 0.077 0.000 1.084 290 S CB -0.457 62.777 63.200 0.058 0.000 0.950 290 S HN 0.918 nan 8.310 nan 0.000 0.440 291 E N 1.960 122.211 120.200 0.086 0.000 2.118 291 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 291 E C 1.071 177.729 176.600 0.097 0.000 0.992 291 E CA 1.518 57.966 56.400 0.080 0.000 0.804 291 E CB -0.585 29.156 29.700 0.068 0.000 0.741 291 E HN 0.535 nan 8.360 nan 0.000 0.458 292 D N 0.265 120.745 120.400 0.133 0.000 2.183 292 D HA -0.049 4.590 4.640 -0.001 0.000 0.203 292 D C 2.060 178.436 176.300 0.126 0.000 0.969 292 D CA 0.804 54.894 54.000 0.151 0.000 0.842 292 D CB 0.009 40.959 40.800 0.250 0.000 0.957 292 D HN 0.196 nan 8.370 nan 0.000 0.484 293 M N 0.713 120.396 119.600 0.138 0.000 2.132 293 M HA -0.100 4.379 4.480 -0.001 0.000 0.263 293 M C 2.011 178.412 176.300 0.168 0.000 1.065 293 M CA 1.182 56.595 55.300 0.188 0.000 1.122 293 M CB -0.621 32.070 32.600 0.151 0.000 1.365 293 M HN -0.182 nan 8.290 nan 0.000 0.411 294 K N 0.465 120.934 120.400 0.115 0.000 2.147 294 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 294 K C 2.027 178.669 176.600 0.071 0.000 1.049 294 K CA 1.459 57.800 56.287 0.090 0.000 0.936 294 K CB -0.555 31.986 32.500 0.068 0.000 0.722 294 K HN 0.341 nan 8.250 nan 0.000 0.446 295 A N 0.459 123.316 122.820 0.062 0.000 1.873 295 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 295 A C 2.089 179.677 177.584 0.006 0.000 1.186 295 A CA 1.262 53.321 52.037 0.038 0.000 0.616 295 A CB -0.642 18.385 19.000 0.045 0.000 0.823 295 A HN 0.194 nan 8.150 nan 0.000 0.442 296 L N -0.447 120.757 121.223 -0.032 0.000 2.141 296 L HA -0.170 4.170 4.340 -0.001 0.000 0.209 296 L C 1.935 178.694 176.870 -0.184 0.000 1.094 296 L CA 1.199 55.924 54.840 -0.191 0.000 0.763 296 L CB -0.590 41.229 42.059 -0.401 0.000 0.908 296 L HN 0.300 nan 8.230 nan 0.000 0.437 297 D N 0.226 120.629 120.400 0.006 0.000 2.218 297 D HA -0.134 4.506 4.640 -0.001 0.000 0.204 297 D C 2.077 178.417 176.300 0.066 0.000 0.976 297 D CA 1.453 55.522 54.000 0.115 0.000 0.853 297 D CB -0.088 40.807 40.800 0.158 0.000 0.939 297 D HN 0.380 nan 8.370 nan 0.000 0.481 298 G N 0.073 108.897 108.800 0.040 0.000 2.650 298 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.214 298 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.214 298 G C 1.614 176.539 174.900 0.041 0.000 1.136 298 G CA -0.134 44.989 45.100 0.038 0.000 0.789 298 G HN 0.258 nan 8.290 nan 0.000 0.536 299 L N 0.146 121.395 121.223 0.045 0.000 2.478 299 L HA 0.080 4.419 4.340 -0.001 0.000 0.223 299 L C 1.147 178.123 176.870 0.178 0.000 1.140 299 L CA -0.380 54.525 54.840 0.109 0.000 0.842 299 L CB -0.411 41.720 42.059 0.120 0.000 0.953 299 L HN 0.132 nan 8.230 nan 0.000 0.452 300 N N 1.711 120.490 118.700 0.132 0.000 2.412 300 N HA -0.096 4.644 4.740 -0.001 0.000 0.258 300 N C 0.829 176.395 175.510 0.093 0.000 1.236 300 N CA 0.361 53.499 53.050 0.148 0.000 0.882 300 N CB 0.404 38.955 38.487 0.107 0.000 1.066 300 N HN 0.218 nan 8.380 nan 0.000 0.465 301 R N 1.357 121.919 120.500 0.102 0.000 2.592 301 R HA 0.257 4.597 4.340 -0.001 0.000 0.439 301 R C -0.446 175.897 176.300 0.071 0.000 0.995 301 R CA -0.583 55.532 56.100 0.025 0.000 1.141 301 R CB -0.712 29.521 30.300 -0.111 0.000 1.495 301 R HN 0.394 nan 8.270 nan 0.000 0.579 302 N N 1.198 119.954 118.700 0.093 0.000 2.699 302 N HA -0.250 4.489 4.740 -0.001 0.000 0.256 302 N C -1.526 174.032 175.510 0.079 0.000 0.993 302 N CA 1.079 54.165 53.050 0.060 0.000 0.759 302 N CB -1.016 37.481 38.487 0.017 0.000 0.906 302 N HN 0.497 nan 8.380 nan 0.000 0.541 303 F N 0.608 120.557 119.950 -0.000 0.000 2.411 303 F HA 0.440 4.966 4.527 -0.001 0.000 0.352 303 F C 0.491 176.275 175.800 -0.027 0.000 1.123 303 F CA -0.922 57.046 58.000 -0.053 0.000 1.044 303 F CB 0.784 39.711 39.000 -0.121 0.000 1.135 303 F HN -0.075 nan 8.300 nan 0.000 0.461 304 R N 5.464 125.425 120.500 -0.898 0.000 2.346 304 R HA 0.210 4.549 4.340 -0.001 0.000 0.311 304 R C -0.309 175.492 176.300 -0.833 0.000 0.983 304 R CA -0.473 55.259 56.100 -0.612 0.000 0.880 304 R CB 1.092 31.146 30.300 -0.410 0.000 1.100 304 R HN 0.783 nan 8.270 nan 0.000 0.453 305 Y N 0.319 120.526 120.300 -0.155 0.000 2.448 305 Y HA 0.020 4.569 4.550 -0.001 0.000 0.289 305 Y C 0.888 176.930 175.900 0.237 0.000 1.114 305 Y CA 0.449 58.566 58.100 0.028 0.000 1.235 305 Y CB 0.295 38.851 38.460 0.160 0.000 1.045 305 Y HN 0.438 nan 8.280 nan 0.000 0.554 306 N N 0.578 119.563 118.700 0.475 0.000 2.707 306 N HA 0.107 4.846 4.740 -0.001 0.000 0.235 306 N C -0.092 175.655 175.510 0.395 0.000 1.028 306 N CA -0.045 53.377 53.050 0.619 0.000 0.906 306 N CB -0.079 38.878 38.487 0.784 0.000 1.131 306 N HN 0.060 nan 8.380 nan 0.000 0.509 307 N N 2.323 121.234 118.700 0.352 0.000 2.463 307 N HA 0.002 4.741 4.740 -0.001 0.000 0.181 307 N C 0.166 175.974 175.510 0.497 0.000 1.078 307 N CA 0.661 53.907 53.050 0.326 0.000 0.902 307 N CB 0.079 38.667 38.487 0.169 0.000 0.970 307 N HN 0.646 nan 8.380 nan 0.000 0.451 308 A N 1.116 124.096 122.820 0.267 0.000 2.791 308 A HA -0.246 4.074 4.320 -0.001 0.000 0.292 308 A C 1.201 178.625 177.584 -0.266 0.000 1.487 308 A CA 0.878 52.701 52.037 -0.356 0.000 0.760 308 A CB -2.170 16.796 19.000 -0.057 0.000 1.031 308 A HN 0.352 nan 8.150 nan 0.000 0.503 309 K N -1.317 118.959 120.400 -0.206 0.000 2.432 309 K HA -0.034 4.285 4.320 -0.001 0.000 0.196 309 K C 1.219 177.786 176.600 -0.055 0.000 1.038 309 K CA 1.533 57.808 56.287 -0.021 0.000 0.986 309 K CB -0.162 32.372 32.500 0.055 0.000 0.782 309 K HN 1.016 nan 8.250 nan 0.000 0.485 310 Y N -2.544 117.802 120.300 0.076 0.000 2.632 310 Y HA 0.034 4.584 4.550 -0.001 0.000 0.301 310 Y C 1.043 176.835 175.900 -0.180 0.000 1.172 310 Y CA 0.015 57.998 58.100 -0.196 0.000 1.328 310 Y CB -0.515 37.639 38.460 -0.511 0.000 1.016 310 Y HN -0.112 nan 8.280 nan 0.000 0.529 311 F N 1.001 120.931 119.950 -0.033 0.000 2.641 311 F HA 0.210 4.737 4.527 -0.001 0.000 0.302 311 F C 0.586 176.482 175.800 0.159 0.000 1.098 311 F CA -0.829 57.230 58.000 0.099 0.000 1.318 311 F CB -0.239 38.652 39.000 -0.182 0.000 1.035 311 F HN -0.025 nan 8.300 nan 0.000 0.551 312 D N 0.629 121.168 120.400 0.232 0.000 3.750 312 D HA -0.330 4.309 4.640 -0.001 0.000 0.149 312 D C 0.642 177.055 176.300 0.190 0.000 0.867 312 D CA 2.250 56.361 54.000 0.185 0.000 1.010 312 D CB -0.788 40.125 40.800 0.188 0.000 0.462 312 D HN 0.379 nan 8.370 nan 0.000 0.436 313 D N -0.342 120.166 120.400 0.182 0.000 2.615 313 D HA 0.080 4.720 4.640 -0.001 0.000 0.236 313 D C 0.315 176.656 176.300 0.067 0.000 1.233 313 D CA -0.362 53.706 54.000 0.114 0.000 0.829 313 D CB -0.598 40.256 40.800 0.092 0.000 1.024 313 D HN 0.423 nan 8.370 nan 0.000 0.490 314 H N 2.454 121.499 119.070 -0.042 0.000 3.140 314 H HA -0.026 4.529 4.556 -0.001 0.000 0.316 314 H C -1.100 173.993 175.328 -0.391 0.000 0.986 314 H CA -0.761 55.022 56.048 -0.441 0.000 1.397 314 H CB 1.219 30.804 29.762 -0.294 0.000 1.377 314 H HN 0.032 nan 8.280 nan 0.000 0.585 315 P HA -0.145 nan 4.420 nan 0.000 0.219 315 P C 0.303 177.583 177.300 -0.033 0.000 1.146 315 P CA 1.074 64.071 63.100 -0.172 0.000 0.808 315 P CB 0.516 32.067 31.700 -0.247 0.000 0.779 316 N N -1.201 117.565 118.700 0.110 0.000 2.295 316 N HA -0.014 4.725 4.740 -0.001 0.000 0.221 316 N C 0.538 175.854 175.510 -0.323 0.000 1.129 316 N CA -0.057 52.895 53.050 -0.163 0.000 0.836 316 N CB -0.878 37.439 38.487 -0.283 0.000 1.040 316 N HN 0.298 nan 8.380 nan 0.000 0.494 317 H N 3.244 122.133 119.070 -0.302 0.000 3.070 317 H HA 0.008 4.563 4.556 -0.001 0.000 0.313 317 H C -1.124 173.988 175.328 -0.360 0.000 0.997 317 H CA -0.539 55.286 56.048 -0.372 0.000 1.438 317 H CB 1.323 30.951 29.762 -0.225 0.000 1.455 317 H HN 0.117 nan 8.280 nan 0.000 0.575 318 P HA -0.104 nan 4.420 nan 0.000 0.219 318 P C -0.013 177.301 177.300 0.024 0.000 1.150 318 P CA 0.931 63.836 63.100 -0.326 0.000 0.814 318 P CB 0.320 31.698 31.700 -0.537 0.000 0.787 319 F N 0.000 120.119 119.950 0.282 0.000 2.286 319 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 319 F CA 0.000 58.105 58.000 0.175 0.000 1.383 319 F CB 0.000 39.118 39.000 0.197 0.000 1.145 319 F HN 0.000 nan 8.300 nan 0.000 0.574