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 3h41_1_A DATA FIRST_RESID 29 DATA SEQUENCE SKAFIDVSAA TLWTAPDSLR PIDVPSATNP VDLWKWTKSX TLDEKLWLTN DATA SEQUENCE ANKLETQALL GQEVTVVDKK GDWVKVLVHG QPTPRNEEGY PGWXPEKQLT DATA SEQUENCE YNQEFADKTN EPFVLVTKPT AILYINPSEK HKSLEVSYNT RLPLLSEDTI DATA SEQUENCE SYRVLLPNGQ KAWLRKNDGT FYRSQNDIPT PAADDLINTG KXFLGLPYIW DATA SEQUENCE AGTSGFGFDX SGFTHTIYKS HGITIPRDSG PQSRNGVAVD KEHLQKGDLI DATA SEQUENCE FFAHDQGKGS VHHVAXYIGD GNXIHSPRAE RSVEIIPLNT PGYIEEYAGA DATA SEQUENCE RRYLP 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.560 174.600 -0.066 0.000 1.055 29 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 29 S CB 0.000 63.151 63.200 -0.083 0.000 0.593 30 K N 0.552 120.912 120.400 -0.067 0.000 2.172 30 K HA 0.761 5.078 4.320 -0.005 0.000 0.276 30 K C -0.425 176.133 176.600 -0.070 0.000 1.013 30 K CA -0.200 56.037 56.287 -0.084 0.000 0.913 30 K CB 1.117 33.637 32.500 0.035 0.000 1.055 30 K HN 1.005 nan 8.250 nan 0.000 0.461 31 A N 3.441 126.091 122.820 -0.284 0.000 2.593 31 A HA 0.753 5.070 4.320 -0.005 0.000 0.290 31 A C -1.813 175.405 177.584 -0.610 0.000 1.126 31 A CA -0.783 51.141 52.037 -0.189 0.000 0.695 31 A CB 0.814 19.777 19.000 -0.061 0.000 1.290 31 A HN 0.581 nan 8.150 nan 0.000 0.414 32 F N 0.402 120.340 119.950 -0.020 0.000 2.551 32 F HA 0.505 5.029 4.527 -0.005 0.000 0.316 32 F C 0.211 175.938 175.800 -0.122 0.000 1.089 32 F CA -0.863 57.083 58.000 -0.090 0.000 0.915 32 F CB 1.561 40.462 39.000 -0.165 0.000 1.186 32 F HN 0.277 nan 8.300 nan 0.000 0.456 33 I N 1.898 122.491 120.570 0.039 0.000 2.668 33 I HA -0.056 4.111 4.170 -0.005 0.000 0.285 33 I C 0.657 176.738 176.117 -0.060 0.000 1.168 33 I CA 0.582 61.869 61.300 -0.022 0.000 1.424 33 I CB 0.276 38.264 38.000 -0.021 0.000 1.377 33 I HN 0.675 nan 8.210 nan 0.000 0.560 34 D N 4.995 125.347 120.400 -0.079 0.000 2.440 34 D HA 0.189 4.826 4.640 -0.005 0.000 0.216 34 D C -0.135 176.104 176.300 -0.102 0.000 1.150 34 D CA 0.099 54.035 54.000 -0.107 0.000 0.832 34 D CB 0.518 41.261 40.800 -0.095 0.000 0.992 34 D HN 0.331 nan 8.370 nan 0.000 0.502 35 V N -2.695 117.163 119.914 -0.094 0.000 3.074 35 V HA 0.508 4.625 4.120 -0.005 0.000 0.314 35 V C 1.603 177.646 176.094 -0.085 0.000 1.117 35 V CA -0.133 62.107 62.300 -0.101 0.000 1.014 35 V CB 1.079 32.827 31.823 -0.124 0.000 1.057 35 V HN -0.028 nan 8.190 nan 0.000 0.438 36 S N 0.871 116.517 115.700 -0.090 0.000 2.359 36 S HA 0.156 4.622 4.470 -0.005 0.000 0.224 36 S C 0.868 175.458 174.600 -0.017 0.000 1.035 36 S CA 1.036 59.220 58.200 -0.027 0.000 1.018 36 S CB -0.402 62.803 63.200 0.009 0.000 0.876 36 S HN 2.275 nan 8.310 nan 0.000 0.448 37 A N 0.274 123.028 122.820 -0.110 0.000 2.437 37 A HA 0.799 5.116 4.320 -0.005 0.000 0.293 37 A C -0.521 176.983 177.584 -0.132 0.000 1.038 37 A CA -0.332 51.652 52.037 -0.089 0.000 0.708 37 A CB 1.336 20.308 19.000 -0.047 0.000 1.251 37 A HN 0.907 nan 8.150 nan 0.000 0.409 38 A N 1.632 124.400 122.820 -0.088 0.000 2.309 38 A HA 0.738 5.055 4.320 -0.005 0.000 0.298 38 A C 0.220 177.770 177.584 -0.057 0.000 1.165 38 A CA -0.223 51.769 52.037 -0.076 0.000 0.821 38 A CB 0.261 19.233 19.000 -0.046 0.000 1.102 38 A HN 0.808 nan 8.150 nan 0.000 0.500 39 T N 3.091 117.620 114.554 -0.041 0.000 2.767 39 T HA 0.493 4.840 4.350 -0.005 0.000 0.284 39 T C -0.450 174.314 174.700 0.106 0.000 0.973 39 T CA -0.048 62.023 62.100 -0.049 0.000 0.996 39 T CB 0.382 69.156 68.868 -0.156 0.000 0.927 39 T HN 0.363 nan 8.240 nan 0.000 0.456 40 L N 3.537 124.778 121.223 0.030 0.000 2.289 40 L HA 0.554 4.891 4.340 -0.005 0.000 0.285 40 L C -0.672 176.251 176.870 0.088 0.000 1.049 40 L CA -0.368 54.585 54.840 0.187 0.000 0.804 40 L CB 0.775 42.913 42.059 0.130 0.000 1.195 40 L HN 0.642 nan 8.230 nan 0.000 0.428 41 W N 0.580 122.049 121.300 0.281 0.000 2.578 41 W HA 0.439 5.095 4.660 -0.007 0.000 0.346 41 W C 1.412 178.089 176.519 0.264 0.000 1.075 41 W CA -0.505 56.977 57.345 0.229 0.000 1.233 41 W CB 1.205 30.756 29.460 0.151 0.000 1.358 41 W HN 0.683 nan 8.180 nan 0.000 0.574 42 T N -1.010 113.758 114.554 0.356 0.000 3.035 42 T HA 0.376 4.723 4.350 -0.005 0.000 0.268 42 T C 0.490 175.341 174.700 0.251 0.000 1.109 42 T CA 0.802 63.078 62.100 0.293 0.000 1.119 42 T CB -0.084 68.885 68.868 0.169 0.000 0.900 42 T HN 0.465 nan 8.240 nan 0.000 0.503 43 A N 1.568 124.440 122.820 0.088 0.000 2.572 43 A HA 0.759 5.076 4.320 -0.005 0.000 0.295 43 A C -3.034 174.169 177.584 -0.636 0.000 1.072 43 A CA -2.031 49.775 52.037 -0.385 0.000 0.691 43 A CB 1.440 20.264 19.000 -0.292 0.000 1.291 43 A HN 0.102 nan 8.150 nan 0.000 0.404 44 P HA 0.278 nan 4.420 nan 0.000 0.276 44 P C -0.394 176.105 177.300 -1.334 0.000 1.261 44 P CA 0.550 62.831 63.100 -1.366 0.000 0.800 44 P CB 0.496 31.482 31.700 -1.189 0.000 1.066 45 D N -0.744 118.494 120.400 -1.936 0.000 2.708 45 D HA -0.128 4.509 4.640 -0.005 0.000 0.236 45 D C -0.103 175.841 176.300 -0.593 0.000 1.146 45 D CA 0.923 54.361 54.000 -0.937 0.000 0.662 45 D CB -1.779 38.710 40.800 -0.517 0.000 1.059 45 D HN 0.185 nan 8.370 nan 0.000 0.428 46 S N -0.903 114.372 115.700 -0.709 0.000 2.575 46 S HA 0.253 4.720 4.470 -0.005 0.000 0.237 46 S C 0.790 175.221 174.600 -0.282 0.000 0.975 46 S CA -0.521 57.477 58.200 -0.336 0.000 0.960 46 S CB 0.343 63.452 63.200 -0.152 0.000 0.822 46 S HN 0.311 nan 8.310 nan 0.000 0.472 47 L N 2.477 123.440 121.223 -0.432 0.000 2.426 47 L HA 0.304 4.641 4.340 -0.005 0.000 0.271 47 L C 0.759 177.603 176.870 -0.043 0.000 1.169 47 L CA -0.203 54.455 54.840 -0.302 0.000 0.836 47 L CB 0.453 42.393 42.059 -0.198 0.000 1.112 47 L HN 0.101 nan 8.230 nan 0.000 0.465 48 R N 2.999 123.521 120.500 0.036 0.000 2.546 48 R HA 0.215 4.552 4.340 -0.005 0.000 0.266 48 R C -1.562 174.743 176.300 0.009 0.000 1.086 48 R CA -1.509 54.565 56.100 -0.043 0.000 1.160 48 R CB 0.092 30.286 30.300 -0.176 0.000 1.138 48 R HN 0.344 nan 8.270 nan 0.000 0.567 49 P HA -0.153 nan 4.420 nan 0.000 0.216 49 P C 1.084 178.421 177.300 0.061 0.000 1.150 49 P CA 1.193 64.303 63.100 0.016 0.000 0.837 49 P CB 0.075 31.774 31.700 -0.002 0.000 0.786 50 I N -0.485 120.132 120.570 0.078 0.000 2.700 50 I HA -0.178 3.989 4.170 -0.005 0.000 0.261 50 I C 0.798 177.113 176.117 0.329 0.000 1.219 50 I CA 1.449 62.844 61.300 0.159 0.000 1.463 50 I CB -0.091 37.979 38.000 0.117 0.000 1.092 50 I HN -0.115 nan 8.210 nan 0.000 0.452 51 D N -0.290 120.300 120.400 0.318 0.000 2.340 51 D HA -0.021 4.616 4.640 -0.005 0.000 0.220 51 D C 2.247 178.585 176.300 0.062 0.000 1.039 51 D CA 0.430 54.656 54.000 0.377 0.000 0.866 51 D CB 0.360 41.468 40.800 0.513 0.000 0.913 51 D HN 0.230 nan 8.370 nan 0.000 0.523 52 V N 2.052 122.004 119.914 0.063 0.000 2.324 52 V HA -0.193 3.924 4.120 -0.005 0.000 0.250 52 V C -0.677 175.383 176.094 -0.058 0.000 1.060 52 V CA 1.735 64.030 62.300 -0.007 0.000 1.042 52 V CB -1.361 30.467 31.823 0.009 0.000 0.650 52 V HN 0.162 nan 8.190 nan 0.000 0.450 53 P HA -0.071 nan 4.420 nan 0.000 0.230 53 P C 1.767 178.949 177.300 -0.197 0.000 1.158 53 P CA 1.541 64.608 63.100 -0.055 0.000 0.769 53 P CB -0.169 31.567 31.700 0.061 0.000 0.807 54 S N -1.115 114.335 115.700 -0.416 0.000 2.496 54 S HA 0.134 4.601 4.470 -0.005 0.000 0.224 54 S C 1.745 176.158 174.600 -0.311 0.000 0.996 54 S CA 0.668 58.517 58.200 -0.585 0.000 0.927 54 S CB -0.693 61.727 63.200 -1.300 0.000 0.774 54 S HN 0.096 nan 8.310 nan 0.000 0.524 55 A N 1.384 124.075 122.820 -0.214 0.000 2.343 55 A HA 0.380 4.697 4.320 -0.005 0.000 0.223 55 A C 1.188 178.651 177.584 -0.200 0.000 1.214 55 A CA 0.344 52.270 52.037 -0.186 0.000 0.900 55 A CB -0.398 18.504 19.000 -0.164 0.000 0.942 55 A HN 0.616 nan 8.150 nan 0.000 0.507 56 T N -1.383 113.072 114.554 -0.164 0.000 2.847 56 T HA 0.433 4.780 4.350 -0.005 0.000 0.279 56 T C -0.331 174.287 174.700 -0.138 0.000 0.984 56 T CA -0.686 61.331 62.100 -0.138 0.000 0.988 56 T CB 1.044 69.852 68.868 -0.101 0.000 1.040 56 T HN 0.105 nan 8.240 nan 0.000 0.528 57 N N 2.149 120.780 118.700 -0.116 0.000 2.540 57 N HA 0.395 5.132 4.740 -0.005 0.000 0.275 57 N C -2.612 172.849 175.510 -0.081 0.000 1.053 57 N CA -1.572 51.415 53.050 -0.105 0.000 0.876 57 N CB 0.982 39.407 38.487 -0.103 0.000 1.284 57 N HN 0.612 nan 8.380 nan 0.000 0.518 58 P HA 0.213 nan 4.420 nan 0.000 0.274 58 P C -0.000 177.235 177.300 -0.108 0.000 1.246 58 P CA -0.522 62.524 63.100 -0.089 0.000 0.795 58 P CB 0.729 32.387 31.700 -0.069 0.000 1.006 59 V N -2.092 117.735 119.914 -0.146 0.000 3.083 59 V HA 0.418 4.535 4.120 -0.005 0.000 0.306 59 V C 0.020 176.015 176.094 -0.166 0.000 1.077 59 V CA -0.407 61.783 62.300 -0.184 0.000 1.073 59 V CB 0.886 32.548 31.823 -0.268 0.000 1.081 59 V HN 0.580 nan 8.190 nan 0.000 0.474 60 D N 1.664 121.979 120.400 -0.142 0.000 2.378 60 D HA 0.365 5.002 4.640 -0.005 0.000 0.265 60 D C 0.509 176.760 176.300 -0.082 0.000 1.229 60 D CA -0.293 53.652 54.000 -0.091 0.000 0.914 60 D CB 1.008 41.818 40.800 0.016 0.000 1.140 60 D HN 0.594 nan 8.370 nan 0.000 0.516 61 L N 1.705 122.735 121.223 -0.321 0.000 2.313 61 L HA 0.090 4.427 4.340 -0.005 0.000 0.214 61 L C 1.634 178.482 176.870 -0.038 0.000 1.119 61 L CA 0.403 55.084 54.840 -0.265 0.000 0.809 61 L CB 0.006 41.588 42.059 -0.795 0.000 0.933 61 L HN 0.417 nan 8.230 nan 0.000 0.449 62 W N 0.639 122.015 121.300 0.126 0.000 2.379 62 W HA -0.160 4.497 4.660 -0.006 0.000 0.307 62 W C 2.699 179.302 176.519 0.139 0.000 1.200 62 W CA 0.475 57.926 57.345 0.177 0.000 1.297 62 W CB -0.061 29.511 29.460 0.185 0.000 1.140 62 W HN -0.003 nan 8.180 nan 0.000 0.507 63 K N -0.079 120.525 120.400 0.339 0.000 2.063 63 K HA -0.274 4.043 4.320 -0.005 0.000 0.208 63 K C 1.920 178.686 176.600 0.277 0.000 1.048 63 K CA 2.018 58.453 56.287 0.247 0.000 0.928 63 K CB -0.710 31.901 32.500 0.184 0.000 0.713 63 K HN 0.169 nan 8.250 nan 0.000 0.442 64 W N 1.815 123.159 121.300 0.073 0.000 2.332 64 W HA -0.234 4.423 4.660 -0.005 0.000 0.321 64 W C 2.267 178.848 176.519 0.103 0.000 1.219 64 W CA 3.069 60.456 57.345 0.071 0.000 1.277 64 W CB -1.045 28.436 29.460 0.034 0.000 1.161 64 W HN 0.273 nan 8.180 nan 0.000 0.476 65 T N -1.505 113.067 114.554 0.031 0.000 2.857 65 T HA -0.115 4.232 4.350 -0.005 0.000 0.266 65 T C 1.723 176.416 174.700 -0.012 0.000 1.048 65 T CA 1.521 63.520 62.100 -0.170 0.000 1.139 65 T CB -0.482 68.373 68.868 -0.022 0.000 0.874 65 T HN 0.161 nan 8.240 nan 0.000 0.455 66 K N 1.195 121.669 120.400 0.123 0.000 2.296 66 K HA 0.188 4.504 4.320 -0.005 0.000 0.200 66 K C 1.117 177.755 176.600 0.064 0.000 1.048 66 K CA 0.143 56.496 56.287 0.109 0.000 0.966 66 K CB 0.058 32.649 32.500 0.151 0.000 0.754 66 K HN 0.273 nan 8.250 nan 0.000 0.466 70 L N 1.194 122.419 121.223 0.003 0.000 1.990 70 L HA 0.006 4.343 4.340 -0.005 0.000 0.213 70 L C 2.078 178.960 176.870 0.020 0.000 1.072 70 L CA 2.349 57.194 54.840 0.009 0.000 0.755 70 L CB -1.089 40.971 42.059 0.002 0.000 0.889 70 L HN 0.806 nan 8.230 nan 0.000 0.432 71 D N -0.373 120.038 120.400 0.018 0.000 2.149 71 D HA -0.207 4.430 4.640 -0.005 0.000 0.198 71 D C 2.119 178.458 176.300 0.065 0.000 0.990 71 D CA 1.563 55.584 54.000 0.035 0.000 0.839 71 D CB -0.017 40.795 40.800 0.020 0.000 0.948 71 D HN 0.569 nan 8.370 nan 0.000 0.460 72 E N 0.383 120.604 120.200 0.036 0.000 2.150 72 E HA -0.109 4.238 4.350 -0.005 0.000 0.193 72 E C 2.032 178.707 176.600 0.125 0.000 0.985 72 E CA 0.686 57.112 56.400 0.044 0.000 0.814 72 E CB 0.144 29.835 29.700 -0.014 0.000 0.752 72 E HN 0.241 nan 8.360 nan 0.000 0.466 73 K N 0.444 120.885 120.400 0.069 0.000 2.057 73 K HA -0.072 4.245 4.320 -0.005 0.000 0.206 73 K C 2.138 178.812 176.600 0.123 0.000 1.050 73 K CA 0.812 57.143 56.287 0.073 0.000 0.935 73 K CB -0.049 32.473 32.500 0.037 0.000 0.715 73 K HN 0.104 nan 8.250 nan 0.000 0.439 74 L N -0.538 120.742 121.223 0.095 0.000 2.141 74 L HA -0.163 4.173 4.340 -0.005 0.000 0.209 74 L C 2.281 179.186 176.870 0.058 0.000 1.094 74 L CA 0.890 55.754 54.840 0.039 0.000 0.763 74 L CB -0.413 41.655 42.059 0.014 0.000 0.908 74 L HN 0.369 nan 8.230 nan 0.000 0.437 75 W N 1.102 122.377 121.300 -0.041 0.000 2.325 75 W HA -0.250 4.405 4.660 -0.009 0.000 0.299 75 W C 2.156 178.665 176.519 -0.017 0.000 1.215 75 W CA 1.567 58.902 57.345 -0.018 0.000 1.244 75 W CB -0.182 29.299 29.460 0.035 0.000 1.140 75 W HN 0.001 nan 8.180 nan 0.000 0.523 76 L N -0.272 121.049 121.223 0.163 0.000 2.043 76 L HA -0.304 4.033 4.340 -0.005 0.000 0.212 76 L C 2.430 179.098 176.870 -0.336 0.000 1.075 76 L CA 2.055 56.874 54.840 -0.036 0.000 0.752 76 L CB -1.412 40.774 42.059 0.211 0.000 0.891 76 L HN -0.031 nan 8.230 nan 0.000 0.432 77 T N -1.030 113.144 114.554 -0.633 0.000 2.770 77 T HA -0.058 4.289 4.350 -0.005 0.000 0.258 77 T C 1.683 176.002 174.700 -0.635 0.000 1.039 77 T CA 1.172 62.536 62.100 -1.227 0.000 1.143 77 T CB -0.190 67.908 68.868 -1.284 0.000 0.866 77 T HN 0.248 nan 8.240 nan 0.000 0.428 78 N N 1.680 120.133 118.700 -0.412 0.000 2.331 78 N HA 0.099 4.836 4.740 -0.005 0.000 0.180 78 N C 1.501 176.853 175.510 -0.263 0.000 1.019 78 N CA 0.742 53.629 53.050 -0.272 0.000 0.881 78 N CB -0.255 38.140 38.487 -0.154 0.000 0.972 78 N HN 0.401 nan 8.380 nan 0.000 0.435 79 A N 0.384 122.957 122.820 -0.412 0.000 2.337 79 A HA 0.128 4.445 4.320 -0.005 0.000 0.227 79 A C 0.472 177.839 177.584 -0.362 0.000 1.259 79 A CA -0.249 51.520 52.037 -0.448 0.000 0.870 79 A CB -0.511 17.987 19.000 -0.837 0.000 0.927 79 A HN 0.254 nan 8.150 nan 0.000 0.497 80 N N -0.414 118.119 118.700 -0.279 0.000 2.667 80 N HA -0.160 4.577 4.740 -0.005 0.000 0.263 80 N C 0.662 176.132 175.510 -0.067 0.000 1.038 80 N CA 1.045 54.034 53.050 -0.101 0.000 0.749 80 N CB -0.533 37.932 38.487 -0.037 0.000 0.892 80 N HN 0.463 nan 8.380 nan 0.000 0.546 81 K N -0.282 120.047 120.400 -0.119 0.000 2.276 81 K HA 0.242 4.559 4.320 -0.005 0.000 0.198 81 K C 0.690 177.275 176.600 -0.026 0.000 1.052 81 K CA 0.611 56.847 56.287 -0.084 0.000 0.984 81 K CB 0.488 32.829 32.500 -0.266 0.000 0.836 81 K HN 0.419 nan 8.250 nan 0.000 0.490 82 L N 0.649 121.866 121.223 -0.010 0.000 2.333 82 L HA 0.277 4.614 4.340 -0.005 0.000 0.269 82 L C 1.072 177.932 176.870 -0.017 0.000 1.010 82 L CA -0.540 54.217 54.840 -0.139 0.000 0.818 82 L CB 1.786 43.732 42.059 -0.188 0.000 1.306 82 L HN -0.120 nan 8.230 nan 0.000 0.430 83 E N 0.000 120.165 120.200 -0.059 0.000 2.280 83 E HA 0.195 4.542 4.350 -0.005 0.000 0.197 83 E C 0.181 176.646 176.600 -0.226 0.000 0.913 83 E CA 0.584 56.999 56.400 0.025 0.000 0.995 83 E CB 1.212 31.037 29.700 0.208 0.000 0.991 83 E HN 0.665 nan 8.360 nan 0.000 0.484 84 T N -0.678 113.723 114.554 -0.255 0.000 2.658 84 T HA 0.306 4.653 4.350 -0.005 0.000 0.305 84 T C -1.804 172.768 174.700 -0.214 0.000 1.551 84 T CA -0.563 61.314 62.100 -0.372 0.000 0.985 84 T CB 1.299 69.790 68.868 -0.629 0.000 1.731 84 T HN -0.093 nan 8.240 nan 0.000 0.486 85 Q N 0.025 119.716 119.800 -0.181 0.000 2.394 85 Q HA 0.757 5.094 4.340 -0.005 0.000 0.273 85 Q C -1.341 174.619 176.000 -0.068 0.000 1.089 85 Q CA -1.115 54.627 55.803 -0.101 0.000 0.812 85 Q CB 2.420 31.111 28.738 -0.078 0.000 1.353 85 Q HN 0.821 nan 8.270 nan 0.000 0.438 86 A N 2.299 125.096 122.820 -0.039 0.000 2.355 86 A HA 0.699 5.016 4.320 -0.005 0.000 0.317 86 A C -0.955 176.625 177.584 -0.006 0.000 1.094 86 A CA -0.630 51.398 52.037 -0.014 0.000 0.764 86 A CB 0.849 19.841 19.000 -0.012 0.000 1.230 86 A HN 0.669 nan 8.150 nan 0.000 0.448 87 L N 1.649 122.880 121.223 0.014 0.000 2.421 87 L HA 0.350 4.687 4.340 -0.005 0.000 0.263 87 L C 0.337 177.212 176.870 0.008 0.000 1.122 87 L CA -0.990 53.860 54.840 0.017 0.000 0.804 87 L CB 0.847 42.926 42.059 0.032 0.000 1.150 87 L HN 0.769 nan 8.230 nan 0.000 0.457 88 L N 2.494 123.715 121.223 -0.003 0.000 2.720 88 L HA 0.001 4.338 4.340 -0.005 0.000 0.289 88 L C 1.105 177.975 176.870 -0.001 0.000 1.232 88 L CA 1.857 56.683 54.840 -0.024 0.000 0.915 88 L CB -0.085 41.957 42.059 -0.027 0.000 1.184 88 L HN 0.868 nan 8.230 nan 0.000 0.491 89 G N 2.202 110.990 108.800 -0.020 0.000 2.234 89 G HA2 -0.367 3.590 3.960 -0.005 0.000 0.260 89 G HA3 -0.367 3.590 3.960 -0.005 0.000 0.260 89 G C 0.410 175.478 174.900 0.280 0.000 0.987 89 G CA 0.449 45.604 45.100 0.091 0.000 0.625 89 G HN 0.880 nan 8.290 nan 0.000 0.532 90 Q N 0.957 120.846 119.800 0.148 0.000 2.364 90 Q HA 0.442 4.779 4.340 -0.005 0.000 0.267 90 Q C 0.365 176.420 176.000 0.092 0.000 0.999 90 Q CA 0.077 55.951 55.803 0.117 0.000 0.886 90 Q CB 0.346 29.110 28.738 0.044 0.000 1.243 90 Q HN 0.540 nan 8.270 nan 0.000 0.415 91 E N 2.066 122.257 120.200 -0.015 0.000 2.301 91 E HA 0.393 4.740 4.350 -0.005 0.000 0.275 91 E C -1.210 175.018 176.600 -0.620 0.000 1.030 91 E CA -0.674 55.458 56.400 -0.447 0.000 0.852 91 E CB 1.094 30.527 29.700 -0.446 0.000 1.060 91 E HN 0.442 nan 8.360 nan 0.000 0.401 92 V N 0.539 120.044 119.914 -0.682 0.000 3.040 92 V HA 0.599 4.716 4.120 -0.005 0.000 0.312 92 V C -0.549 175.300 176.094 -0.408 0.000 1.115 92 V CA -0.757 61.256 62.300 -0.478 0.000 0.998 92 V CB 1.987 33.680 31.823 -0.217 0.000 1.042 92 V HN 0.617 nan 8.190 nan 0.000 0.433 93 T N 2.703 117.192 114.554 -0.108 0.000 2.749 93 T HA 0.551 4.898 4.350 -0.005 0.000 0.287 93 T C -0.177 174.486 174.700 -0.060 0.000 0.970 93 T CA -0.258 61.836 62.100 -0.010 0.000 0.980 93 T CB 1.128 70.073 68.868 0.128 0.000 0.924 93 T HN 0.748 nan 8.240 nan 0.000 0.456 94 V N 5.039 124.907 119.914 -0.078 0.000 2.455 94 V HA 0.142 4.259 4.120 -0.005 0.000 0.273 94 V C 1.349 177.395 176.094 -0.079 0.000 1.045 94 V CA -0.106 62.142 62.300 -0.086 0.000 0.976 94 V CB 0.765 32.545 31.823 -0.072 0.000 0.993 94 V HN 0.887 nan 8.190 nan 0.000 0.475 95 V N -0.015 119.831 119.914 -0.113 0.000 3.635 95 V HA 0.503 4.620 4.120 -0.005 0.000 0.266 95 V C 0.241 176.275 176.094 -0.099 0.000 1.316 95 V CA 0.454 62.693 62.300 -0.102 0.000 1.060 95 V CB 0.727 32.483 31.823 -0.113 0.000 0.820 95 V HN 0.752 nan 8.190 nan 0.000 0.447 96 D N 0.024 120.343 120.400 -0.135 0.000 2.622 96 D HA 0.476 5.113 4.640 -0.005 0.000 0.255 96 D C -1.579 174.727 176.300 0.010 0.000 1.246 96 D CA -0.397 53.570 54.000 -0.056 0.000 0.795 96 D CB 2.734 43.494 40.800 -0.066 0.000 1.369 96 D HN 0.300 nan 8.370 nan 0.000 0.425 97 K N 1.713 122.210 120.400 0.162 0.000 2.553 97 K HA 0.426 4.743 4.320 -0.005 0.000 0.250 97 K C -1.440 175.338 176.600 0.298 0.000 0.953 97 K CA -0.731 55.699 56.287 0.238 0.000 0.800 97 K CB 1.093 33.670 32.500 0.128 0.000 1.243 97 K HN 0.090 nan 8.250 nan 0.000 0.435 98 K N 3.055 123.687 120.400 0.386 0.000 2.604 98 K HA 0.317 4.634 4.320 -0.005 0.000 0.247 98 K C 0.245 176.970 176.600 0.208 0.000 0.956 98 K CA -0.058 56.363 56.287 0.224 0.000 0.896 98 K CB 1.443 33.996 32.500 0.089 0.000 1.131 98 K HN 0.960 nan 8.250 nan 0.000 0.440 99 G N 3.847 112.733 108.800 0.143 0.000 2.622 99 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.307 99 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.307 99 G C 0.393 175.381 174.900 0.148 0.000 1.226 99 G CA 0.537 45.716 45.100 0.132 0.000 0.997 99 G HN 0.597 nan 8.290 nan 0.000 0.551 100 D N 0.495 120.993 120.400 0.164 0.000 2.349 100 D HA 0.133 4.770 4.640 -0.005 0.000 0.224 100 D C 0.427 176.692 176.300 -0.057 0.000 1.029 100 D CA 0.531 54.545 54.000 0.022 0.000 0.879 100 D CB 0.034 40.789 40.800 -0.074 0.000 0.906 100 D HN 0.309 nan 8.370 nan 0.000 0.528 101 W N 0.893 122.243 121.300 0.084 0.000 2.551 101 W HA 0.391 5.049 4.660 -0.003 0.000 0.330 101 W C 0.088 176.782 176.519 0.291 0.000 1.063 101 W CA -0.896 56.559 57.345 0.183 0.000 1.222 101 W CB 1.175 30.755 29.460 0.200 0.000 1.349 101 W HN -0.372 nan 8.180 nan 0.000 0.536 102 V N 0.115 120.299 119.914 0.449 0.000 2.815 102 V HA 0.599 4.716 4.120 -0.005 0.000 0.314 102 V C -0.589 175.502 176.094 -0.004 0.000 1.064 102 V CA -1.781 60.649 62.300 0.218 0.000 0.952 102 V CB 1.632 33.484 31.823 0.049 0.000 1.020 102 V HN 0.520 nan 8.190 nan 0.000 0.439 103 K N 2.116 122.167 120.400 -0.582 0.000 2.185 103 K HA 0.759 5.076 4.320 -0.005 0.000 0.269 103 K C -0.814 175.530 176.600 -0.428 0.000 0.987 103 K CA -0.522 55.173 56.287 -0.988 0.000 0.865 103 K CB 1.762 33.260 32.500 -1.670 0.000 1.090 103 K HN 1.057 nan 8.250 nan 0.000 0.450 104 V N 1.847 121.588 119.914 -0.289 0.000 3.040 104 V HA 0.584 4.701 4.120 -0.005 0.000 0.312 104 V C -1.164 174.873 176.094 -0.095 0.000 1.115 104 V CA -1.132 61.081 62.300 -0.146 0.000 0.998 104 V CB 1.677 33.447 31.823 -0.089 0.000 1.042 104 V HN 0.667 nan 8.190 nan 0.000 0.433 105 L N 3.120 124.321 121.223 -0.037 0.000 2.298 105 L HA 0.592 4.929 4.340 -0.005 0.000 0.284 105 L C -0.463 176.474 176.870 0.112 0.000 1.013 105 L CA -0.887 53.971 54.840 0.029 0.000 0.824 105 L CB 1.775 43.850 42.059 0.027 0.000 1.221 105 L HN 0.543 nan 8.230 nan 0.000 0.418 106 V N 2.967 122.955 119.914 0.123 0.000 2.427 106 V HA 0.120 4.237 4.120 -0.005 0.000 0.268 106 V C 0.455 176.679 176.094 0.216 0.000 1.046 106 V CA -0.374 62.000 62.300 0.124 0.000 0.970 106 V CB -0.069 31.809 31.823 0.091 0.000 1.001 106 V HN 0.614 nan 8.190 nan 0.000 0.476 107 H N 3.519 122.595 119.070 0.010 0.000 2.732 107 H HA 0.374 4.926 4.556 -0.005 0.000 0.351 107 H C 1.322 176.679 175.328 0.047 0.000 1.090 107 H CA 0.296 56.357 56.048 0.021 0.000 1.431 107 H CB 0.911 30.677 29.762 0.008 0.000 1.447 107 H HN 0.980 nan 8.280 nan 0.000 0.582 108 G N 2.581 111.481 108.800 0.168 0.000 2.157 108 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.239 108 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.239 108 G C 0.103 175.116 174.900 0.188 0.000 0.982 108 G CA -0.319 44.871 45.100 0.149 0.000 0.650 108 G HN 0.646 nan 8.290 nan 0.000 0.527 109 Q N 0.628 120.514 119.800 0.145 0.000 2.607 109 Q HA 0.329 4.666 4.340 -0.005 0.000 0.247 109 Q C -2.757 173.311 176.000 0.112 0.000 1.033 109 Q CA -1.810 54.037 55.803 0.072 0.000 0.769 109 Q CB 2.089 30.816 28.738 -0.017 0.000 1.169 109 Q HN 0.228 nan 8.270 nan 0.000 0.508 110 P HA 0.038 nan 4.420 nan 0.000 0.271 110 P C -0.460 176.888 177.300 0.080 0.000 1.216 110 P CA 0.213 63.358 63.100 0.076 0.000 0.776 110 P CB 1.040 32.784 31.700 0.074 0.000 0.881 111 T N 1.981 116.548 114.554 0.021 0.000 2.982 111 T HA 0.406 4.753 4.350 -0.005 0.000 0.321 111 T C -2.188 172.471 174.700 -0.068 0.000 1.229 111 T CA -1.920 60.160 62.100 -0.033 0.000 1.044 111 T CB 1.218 69.963 68.868 -0.205 0.000 1.184 111 T HN 0.126 nan 8.240 nan 0.000 0.477 112 P HA 0.028 nan 4.420 nan 0.000 0.230 112 P C 1.028 178.279 177.300 -0.081 0.000 1.158 112 P CA 0.495 63.561 63.100 -0.056 0.000 0.769 112 P CB 0.144 31.820 31.700 -0.040 0.000 0.807 113 R N -0.826 119.598 120.500 -0.127 0.000 2.148 113 R HA 0.052 4.389 4.340 -0.005 0.000 0.227 113 R C 1.022 177.243 176.300 -0.131 0.000 1.103 113 R CA 0.607 56.621 56.100 -0.143 0.000 0.983 113 R CB -0.214 29.951 30.300 -0.224 0.000 0.874 113 R HN 0.205 nan 8.270 nan 0.000 0.451 114 N N -0.267 118.354 118.700 -0.133 0.000 2.554 114 N HA -0.052 4.685 4.740 -0.005 0.000 0.271 114 N C -0.602 174.857 175.510 -0.086 0.000 1.081 114 N CA -0.111 52.875 53.050 -0.107 0.000 0.994 114 N CB 1.752 40.165 38.487 -0.124 0.000 1.641 114 N HN -0.019 nan 8.380 nan 0.000 0.511 115 E N 1.782 121.940 120.200 -0.069 0.000 2.268 115 E HA -0.140 4.207 4.350 -0.005 0.000 0.195 115 E C 0.793 177.348 176.600 -0.074 0.000 0.995 115 E CA 1.138 57.501 56.400 -0.061 0.000 0.836 115 E CB 0.382 30.051 29.700 -0.053 0.000 0.763 115 E HN 0.668 nan 8.360 nan 0.000 0.491 116 E N -0.892 119.257 120.200 -0.086 0.000 2.307 116 E HA 0.133 4.480 4.350 -0.005 0.000 0.195 116 E C 0.340 176.868 176.600 -0.120 0.000 0.975 116 E CA 0.509 56.831 56.400 -0.129 0.000 0.878 116 E CB 0.722 30.353 29.700 -0.115 0.000 0.845 116 E HN 0.232 nan 8.360 nan 0.000 0.488 117 G N -0.792 107.979 108.800 -0.048 0.000 2.322 117 G HA2 0.073 4.030 3.960 -0.005 0.000 0.295 117 G HA3 0.073 4.030 3.960 -0.005 0.000 0.295 117 G C -2.113 172.797 174.900 0.017 0.000 1.369 117 G CA -0.898 44.220 45.100 0.031 0.000 0.821 117 G HN 0.072 nan 8.290 nan 0.000 0.536 118 Y N 2.748 123.039 120.300 -0.015 0.000 2.393 118 Y HA 0.493 5.040 4.550 -0.006 0.000 0.338 118 Y C -1.652 174.226 175.900 -0.038 0.000 1.029 118 Y CA -1.474 56.604 58.100 -0.037 0.000 1.239 118 Y CB 1.500 39.925 38.460 -0.058 0.000 1.170 118 Y HN 0.325 nan 8.280 nan 0.000 0.515 119 P HA 0.540 nan 4.420 nan 0.000 0.286 119 P C -0.585 176.763 177.300 0.081 0.000 1.261 119 P CA -0.133 62.942 63.100 -0.042 0.000 0.821 119 P CB 2.173 33.794 31.700 -0.132 0.000 1.013 120 G N 0.789 109.590 108.800 0.002 0.000 2.328 120 G HA2 0.362 4.319 3.960 -0.005 0.000 0.295 120 G HA3 0.362 4.319 3.960 -0.005 0.000 0.295 120 G C -2.236 172.669 174.900 0.008 0.000 1.413 120 G CA -0.831 44.324 45.100 0.092 0.000 0.817 120 G HN 0.371 nan 8.290 nan 0.000 0.546 124 E N 1.705 121.764 120.200 -0.235 0.000 2.160 124 E HA -0.234 4.113 4.350 -0.005 0.000 0.195 124 E C 1.255 177.783 176.600 -0.120 0.000 0.991 124 E CA 1.598 57.927 56.400 -0.117 0.000 0.810 124 E CB 0.272 29.932 29.700 -0.067 0.000 0.742 124 E HN 0.512 nan 8.360 nan 0.000 0.466 125 K N -0.098 120.205 120.400 -0.161 0.000 2.515 125 K HA -0.144 4.173 4.320 -0.005 0.000 0.196 125 K C 1.356 177.881 176.600 -0.123 0.000 1.038 125 K CA 1.017 57.225 56.287 -0.131 0.000 0.967 125 K CB 0.071 32.486 32.500 -0.143 0.000 0.780 125 K HN 0.189 nan 8.250 nan 0.000 0.483 126 Q N 0.757 120.474 119.800 -0.138 0.000 2.320 126 Q HA 0.253 4.590 4.340 -0.005 0.000 0.201 126 Q C -0.169 175.780 176.000 -0.084 0.000 0.910 126 Q CA -0.057 55.676 55.803 -0.117 0.000 0.946 126 Q CB 0.294 28.953 28.738 -0.131 0.000 1.062 126 Q HN 0.315 nan 8.270 nan 0.000 0.503 127 L N -0.660 120.523 121.223 -0.068 0.000 2.330 127 L HA 0.571 4.908 4.340 -0.005 0.000 0.271 127 L C -0.027 176.835 176.870 -0.013 0.000 1.013 127 L CA -0.503 54.315 54.840 -0.037 0.000 0.816 127 L CB 2.164 44.203 42.059 -0.033 0.000 1.287 127 L HN -0.169 nan 8.230 nan 0.000 0.435 128 T N -0.282 114.290 114.554 0.029 0.000 2.812 128 T HA 0.555 4.902 4.350 -0.005 0.000 0.294 128 T C -2.120 172.700 174.700 0.201 0.000 1.159 128 T CA -0.372 61.763 62.100 0.058 0.000 1.008 128 T CB 1.553 70.405 68.868 -0.027 0.000 1.289 128 T HN 0.433 nan 8.240 nan 0.000 0.514 129 Y N 2.277 122.620 120.300 0.071 0.000 2.401 129 Y HA 0.582 5.128 4.550 -0.005 0.000 0.330 129 Y C -1.006 174.940 175.900 0.077 0.000 1.071 129 Y CA -0.827 57.368 58.100 0.158 0.000 1.049 129 Y CB 1.375 39.918 38.460 0.137 0.000 1.239 129 Y HN 0.644 nan 8.280 nan 0.000 0.437 130 N N 5.317 123.780 118.700 -0.395 0.000 2.410 130 N HA 0.096 4.833 4.740 -0.005 0.000 0.287 130 N C 0.103 175.389 175.510 -0.372 0.000 1.044 130 N CA -0.235 52.680 53.050 -0.224 0.000 0.881 130 N CB 2.305 40.706 38.487 -0.144 0.000 1.405 130 N HN 0.930 nan 8.380 nan 0.000 0.490 131 Q N 2.346 122.079 119.800 -0.110 0.000 2.096 131 Q HA -0.165 4.172 4.340 -0.005 0.000 0.204 131 Q C 1.527 177.490 176.000 -0.061 0.000 0.982 131 Q CA 1.923 57.712 55.803 -0.023 0.000 0.850 131 Q CB -0.038 28.784 28.738 0.139 0.000 0.901 131 Q HN 0.805 nan 8.270 nan 0.000 0.422 132 E N -1.228 118.948 120.200 -0.041 0.000 2.058 132 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 132 E C 1.759 178.308 176.600 -0.085 0.000 0.997 132 E CA 1.260 57.636 56.400 -0.041 0.000 0.801 132 E CB -0.364 29.327 29.700 -0.015 0.000 0.746 132 E HN 0.465 nan 8.360 nan 0.000 0.450 133 F N 1.062 120.855 119.950 -0.262 0.000 2.095 133 F HA -0.183 4.341 4.527 -0.005 0.000 0.298 133 F C 2.196 177.723 175.800 -0.455 0.000 1.104 133 F CA 1.784 59.562 58.000 -0.369 0.000 1.232 133 F CB -0.531 38.172 39.000 -0.495 0.000 0.987 133 F HN 0.118 nan 8.300 nan 0.000 0.475 134 A N -0.033 122.585 122.820 -0.337 0.000 1.917 134 A HA -0.254 4.063 4.320 -0.005 0.000 0.219 134 A C 1.926 179.434 177.584 -0.127 0.000 1.182 134 A CA 2.192 54.086 52.037 -0.237 0.000 0.633 134 A CB -1.067 17.859 19.000 -0.123 0.000 0.819 134 A HN 0.479 nan 8.150 nan 0.000 0.448 135 D N -0.607 119.726 120.400 -0.111 0.000 2.264 135 D HA -0.050 4.587 4.640 -0.005 0.000 0.208 135 D C 1.435 177.664 176.300 -0.117 0.000 0.966 135 D CA 1.055 55.014 54.000 -0.067 0.000 0.864 135 D CB -0.124 40.654 40.800 -0.037 0.000 0.933 135 D HN 0.514 nan 8.370 nan 0.000 0.499 136 K N -0.373 119.890 120.400 -0.228 0.000 2.387 136 K HA 0.091 4.408 4.320 -0.005 0.000 0.198 136 K C 1.521 177.935 176.600 -0.309 0.000 1.022 136 K CA -0.026 56.115 56.287 -0.244 0.000 1.128 136 K CB 0.537 32.879 32.500 -0.264 0.000 0.853 136 K HN -0.130 nan 8.250 nan 0.000 0.523 137 T N 1.029 115.388 114.554 -0.326 0.000 2.962 137 T HA -0.052 4.295 4.350 -0.005 0.000 0.270 137 T C 0.932 175.587 174.700 -0.074 0.000 1.088 137 T CA 1.290 63.225 62.100 -0.276 0.000 1.127 137 T CB -0.114 68.675 68.868 -0.132 0.000 0.883 137 T HN 0.277 nan 8.240 nan 0.000 0.493 138 N N 0.602 119.282 118.700 -0.034 0.000 2.235 138 N HA 0.171 4.908 4.740 -0.005 0.000 0.209 138 N C -0.023 175.506 175.510 0.032 0.000 1.122 138 N CA -0.105 52.963 53.050 0.030 0.000 0.845 138 N CB 0.768 39.274 38.487 0.030 0.000 1.004 138 N HN 0.463 nan 8.380 nan 0.000 0.499 139 E N 0.822 121.026 120.200 0.007 0.000 2.280 139 E HA 0.279 4.626 4.350 -0.005 0.000 0.261 139 E C -2.388 174.234 176.600 0.038 0.000 1.088 139 E CA -2.131 54.269 56.400 0.000 0.000 0.915 139 E CB 0.564 30.239 29.700 -0.043 0.000 1.141 139 E HN -0.044 nan 8.360 nan 0.000 0.433 140 P HA -0.047 nan 4.420 nan 0.000 0.266 140 P C -1.054 176.244 177.300 -0.003 0.000 1.193 140 P CA 0.571 63.630 63.100 -0.067 0.000 0.770 140 P CB 0.187 31.857 31.700 -0.051 0.000 0.836 141 F N -0.054 119.923 119.950 0.045 0.000 2.629 141 F HA 0.696 5.220 4.527 -0.005 0.000 0.316 141 F C -1.373 174.432 175.800 0.008 0.000 1.081 141 F CA -1.654 56.347 58.000 0.002 0.000 0.954 141 F CB 0.548 39.549 39.000 0.001 0.000 1.337 141 F HN -0.055 nan 8.300 nan 0.000 0.474 142 V N 2.932 123.006 119.914 0.267 0.000 2.439 142 V HA 0.437 4.554 4.120 -0.005 0.000 0.282 142 V C -0.507 175.732 176.094 0.242 0.000 1.039 142 V CA -0.611 61.733 62.300 0.073 0.000 0.913 142 V CB 1.370 33.122 31.823 -0.118 0.000 0.983 142 V HN 0.817 nan 8.190 nan 0.000 0.460 143 L N 5.837 127.189 121.223 0.216 0.000 2.296 143 L HA 0.577 4.914 4.340 -0.005 0.000 0.286 143 L C -0.296 176.594 176.870 0.032 0.000 1.023 143 L CA -0.266 54.678 54.840 0.174 0.000 0.812 143 L CB 1.671 43.939 42.059 0.348 0.000 1.223 143 L HN 0.453 nan 8.230 nan 0.000 0.421 144 V N 4.032 123.932 119.914 -0.023 0.000 2.508 144 V HA 0.158 4.275 4.120 -0.005 0.000 0.281 144 V C 1.105 177.174 176.094 -0.042 0.000 1.041 144 V CA 0.590 62.891 62.300 0.003 0.000 1.016 144 V CB 0.946 32.779 31.823 0.017 0.000 0.984 144 V HN 0.976 nan 8.190 nan 0.000 0.478 145 T N 0.938 115.555 114.554 0.107 0.000 3.040 145 T HA 0.293 4.640 4.350 -0.005 0.000 0.266 145 T C 0.430 175.353 174.700 0.372 0.000 1.005 145 T CA -0.424 61.826 62.100 0.249 0.000 0.906 145 T CB 0.277 69.251 68.868 0.177 0.000 1.082 145 T HN 0.396 nan 8.240 nan 0.000 0.531 146 K N 1.703 122.264 120.400 0.268 0.000 2.139 146 K HA 0.417 4.734 4.320 -0.005 0.000 0.243 146 K C -2.113 174.592 176.600 0.176 0.000 0.983 146 K CA -2.519 53.856 56.287 0.147 0.000 0.890 146 K CB 1.401 33.947 32.500 0.077 0.000 1.090 146 K HN -0.233 nan 8.250 nan 0.000 0.445 147 P HA -0.168 nan 4.420 nan 0.000 0.215 147 P C 0.359 177.746 177.300 0.145 0.000 1.157 147 P CA 1.705 64.806 63.100 0.002 0.000 0.874 147 P CB 0.177 31.771 31.700 -0.177 0.000 0.790 148 T N -5.113 109.468 114.554 0.045 0.000 2.865 148 T HA 0.815 5.162 4.350 -0.005 0.000 0.294 148 T C -1.208 173.510 174.700 0.030 0.000 1.119 148 T CA -0.818 61.271 62.100 -0.020 0.000 1.007 148 T CB 2.330 71.108 68.868 -0.151 0.000 1.225 148 T HN 0.075 nan 8.240 nan 0.000 0.515 149 A N 0.947 123.779 122.820 0.020 0.000 2.609 149 A HA 0.714 5.030 4.320 -0.005 0.000 0.291 149 A C -1.329 176.227 177.584 -0.047 0.000 1.096 149 A CA -0.981 51.062 52.037 0.010 0.000 0.684 149 A CB 1.259 20.277 19.000 0.030 0.000 1.282 149 A HN 0.791 nan 8.150 nan 0.000 0.412 150 I N 1.523 122.016 120.570 -0.128 0.000 2.342 150 I HA 0.321 4.488 4.170 -0.005 0.000 0.291 150 I C -0.260 175.495 176.117 -0.604 0.000 1.010 150 I CA -0.159 60.930 61.300 -0.352 0.000 1.308 150 I CB 0.556 38.303 38.000 -0.423 0.000 1.400 150 I HN 0.483 nan 8.210 nan 0.000 0.488 151 L N 6.963 127.859 121.223 -0.546 0.000 2.307 151 L HA 0.349 4.686 4.340 -0.005 0.000 0.282 151 L C -0.953 175.445 176.870 -0.787 0.000 1.051 151 L CA -0.687 53.828 54.840 -0.541 0.000 0.804 151 L CB 0.938 42.860 42.059 -0.229 0.000 1.197 151 L HN 0.376 nan 8.230 nan 0.000 0.431 152 Y N 3.497 123.511 120.300 -0.476 0.000 2.342 152 Y HA 0.414 4.961 4.550 -0.005 0.000 0.338 152 Y C 0.319 176.114 175.900 -0.174 0.000 0.965 152 Y CA -0.674 57.173 58.100 -0.422 0.000 1.159 152 Y CB 0.960 38.944 38.460 -0.793 0.000 1.157 152 Y HN 0.327 nan 8.280 nan 0.000 0.486 153 I N 4.388 125.002 120.570 0.073 0.000 2.416 153 I HA 0.139 4.306 4.170 -0.005 0.000 0.288 153 I C -0.113 176.115 176.117 0.186 0.000 1.051 153 I CA 0.045 61.406 61.300 0.101 0.000 1.375 153 I CB 0.525 38.552 38.000 0.045 0.000 1.407 153 I HN 0.633 nan 8.210 nan 0.000 0.516 154 N N 8.876 127.707 118.700 0.218 0.000 2.572 154 N HA 0.346 5.083 4.740 -0.005 0.000 0.287 154 N C -2.863 172.740 175.510 0.154 0.000 1.136 154 N CA -1.202 51.987 53.050 0.232 0.000 0.900 154 N CB 2.574 41.296 38.487 0.392 0.000 1.484 154 N HN 0.213 nan 8.380 nan 0.000 0.526 155 P HA 0.237 nan 4.420 nan 0.000 0.277 155 P C -0.867 176.443 177.300 0.016 0.000 1.240 155 P CA -0.262 62.869 63.100 0.052 0.000 0.798 155 P CB 1.213 32.927 31.700 0.024 0.000 0.979 156 S N 0.528 116.196 115.700 -0.054 0.000 2.649 156 S HA 0.174 4.641 4.470 -0.005 0.000 0.274 156 S C 0.745 175.203 174.600 -0.237 0.000 1.176 156 S CA -0.545 57.598 58.200 -0.095 0.000 0.988 156 S CB 0.867 64.043 63.200 -0.039 0.000 1.071 156 S HN 0.350 nan 8.310 nan 0.000 0.478 157 E N 3.039 123.147 120.200 -0.153 0.000 2.118 157 E HA -0.093 4.254 4.350 -0.005 0.000 0.195 157 E C 0.705 177.193 176.600 -0.187 0.000 0.992 157 E CA 1.125 57.432 56.400 -0.154 0.000 0.804 157 E CB 0.083 29.740 29.700 -0.072 0.000 0.741 157 E HN 0.564 nan 8.360 nan 0.000 0.458 158 K N -0.023 120.298 120.400 -0.132 0.000 2.514 158 K HA 0.111 4.428 4.320 -0.005 0.000 0.207 158 K C -0.811 175.808 176.600 0.032 0.000 1.035 158 K CA -0.159 56.104 56.287 -0.041 0.000 1.113 158 K CB 0.528 33.030 32.500 0.003 0.000 0.846 158 K HN 0.136 nan 8.250 nan 0.000 0.491 159 H N 0.756 119.856 119.070 0.050 0.000 2.604 159 H HA -0.184 4.369 4.556 -0.005 0.000 0.321 159 H C -0.527 174.841 175.328 0.068 0.000 1.132 159 H CA 0.782 56.872 56.048 0.070 0.000 1.129 159 H CB -1.378 28.426 29.762 0.070 0.000 1.526 159 H HN 0.304 nan 8.280 nan 0.000 0.415 160 K N 0.983 121.445 120.400 0.103 0.000 2.168 160 K HA 0.437 4.754 4.320 -0.005 0.000 0.258 160 K C 0.816 177.455 176.600 0.064 0.000 1.010 160 K CA 0.237 56.564 56.287 0.068 0.000 0.929 160 K CB 1.122 33.635 32.500 0.022 0.000 0.998 160 K HN 0.411 nan 8.250 nan 0.000 0.479 161 S N 0.579 116.288 115.700 0.016 0.000 2.638 161 S HA 0.684 5.151 4.470 -0.005 0.000 0.274 161 S C -1.636 172.910 174.600 -0.090 0.000 1.157 161 S CA -1.054 57.103 58.200 -0.072 0.000 0.826 161 S CB 1.397 64.549 63.200 -0.079 0.000 1.139 161 S HN 0.368 nan 8.310 nan 0.000 0.474 162 L N 0.891 122.023 121.223 -0.152 0.000 2.505 162 L HA 0.567 4.904 4.340 -0.005 0.000 0.266 162 L C -0.764 176.059 176.870 -0.078 0.000 0.954 162 L CA -0.250 54.539 54.840 -0.085 0.000 0.852 162 L CB 1.971 43.987 42.059 -0.072 0.000 1.282 162 L HN 0.999 nan 8.230 nan 0.000 0.403 163 E N 3.946 124.161 120.200 0.026 0.000 2.223 163 E HA 0.522 4.869 4.350 -0.005 0.000 0.282 163 E C -0.954 175.764 176.600 0.196 0.000 1.046 163 E CA -0.511 55.958 56.400 0.116 0.000 0.857 163 E CB 0.920 30.781 29.700 0.269 0.000 1.055 163 E HN 0.540 nan 8.360 nan 0.000 0.409 164 V N 1.462 121.438 119.914 0.103 0.000 2.881 164 V HA 0.542 4.659 4.120 -0.005 0.000 0.316 164 V C 0.041 176.169 176.094 0.057 0.000 1.070 164 V CA -1.052 61.316 62.300 0.113 0.000 0.976 164 V CB 1.644 33.493 31.823 0.043 0.000 1.038 164 V HN 0.577 nan 8.190 nan 0.000 0.446 165 S N 1.728 117.481 115.700 0.088 0.000 2.584 165 S HA 0.419 4.886 4.470 -0.005 0.000 0.273 165 S C -0.354 174.316 174.600 0.116 0.000 1.311 165 S CA -0.384 57.835 58.200 0.032 0.000 1.034 165 S CB 0.123 63.380 63.200 0.096 0.000 0.939 165 S HN 0.978 nan 8.310 nan 0.000 0.513 166 Y N 4.618 124.975 120.300 0.095 0.000 3.083 166 Y HA -0.148 4.399 4.550 -0.005 0.000 0.350 166 Y C 1.205 177.196 175.900 0.152 0.000 1.266 166 Y CA 2.167 60.377 58.100 0.184 0.000 1.594 166 Y CB -0.049 38.668 38.460 0.429 0.000 1.179 166 Y HN 1.089 nan 8.280 nan 0.000 0.602 167 N N 1.344 119.717 118.700 -0.546 0.000 2.984 167 N HA -0.218 4.519 4.740 -0.005 0.000 0.227 167 N C -0.649 174.762 175.510 -0.165 0.000 0.903 167 N CA 1.303 54.116 53.050 -0.395 0.000 0.995 167 N CB -1.537 36.841 38.487 -0.182 0.000 1.065 167 N HN 0.673 nan 8.380 nan 0.000 0.585 168 T N 1.503 116.001 114.554 -0.094 0.000 2.888 168 T HA 0.324 4.671 4.350 -0.005 0.000 0.301 168 T C 0.336 174.986 174.700 -0.084 0.000 1.001 168 T CA 0.272 62.341 62.100 -0.052 0.000 1.147 168 T CB 0.548 69.414 68.868 -0.002 0.000 0.931 168 T HN 0.178 nan 8.240 nan 0.000 0.541 169 R N 2.600 123.023 120.500 -0.127 0.000 2.480 169 R HA 0.671 5.008 4.340 -0.005 0.000 0.306 169 R C -0.942 175.312 176.300 -0.078 0.000 0.958 169 R CA -0.449 55.516 56.100 -0.225 0.000 0.861 169 R CB 1.242 31.105 30.300 -0.729 0.000 1.171 169 R HN 0.485 nan 8.270 nan 0.000 0.445 170 L N 3.631 124.876 121.223 0.036 0.000 2.401 170 L HA 0.605 4.942 4.340 -0.005 0.000 0.266 170 L C -2.346 174.586 176.870 0.103 0.000 0.991 170 L CA -2.638 52.268 54.840 0.109 0.000 0.818 170 L CB 2.592 44.734 42.059 0.139 0.000 1.321 170 L HN 0.328 nan 8.230 nan 0.000 0.413 171 P HA 0.014 nan 4.420 nan 0.000 0.265 171 P C -0.735 176.576 177.300 0.018 0.000 1.193 171 P CA -0.240 62.855 63.100 -0.008 0.000 0.765 171 P CB 0.493 32.099 31.700 -0.157 0.000 0.823 172 L N 4.552 125.772 121.223 -0.007 0.000 2.319 172 L HA 0.129 4.466 4.340 -0.005 0.000 0.280 172 L C 0.513 177.349 176.870 -0.055 0.000 1.099 172 L CA 0.464 55.270 54.840 -0.055 0.000 0.828 172 L CB -0.072 41.875 42.059 -0.186 0.000 1.150 172 L HN 0.358 nan 8.230 nan 0.000 0.442 173 L N 3.186 124.399 121.223 -0.017 0.000 2.316 173 L HA 0.322 4.659 4.340 -0.005 0.000 0.207 173 L C 0.544 177.394 176.870 -0.032 0.000 1.070 173 L CA 0.597 55.427 54.840 -0.018 0.000 0.820 173 L CB -0.145 41.923 42.059 0.015 0.000 0.992 173 L HN 0.838 nan 8.230 nan 0.000 0.466 174 S N -1.402 114.289 115.700 -0.015 0.000 2.615 174 S HA 0.439 4.906 4.470 -0.005 0.000 0.268 174 S C -1.206 173.403 174.600 0.015 0.000 1.146 174 S CA -0.920 57.265 58.200 -0.025 0.000 0.818 174 S CB 2.517 65.705 63.200 -0.020 0.000 1.111 174 S HN 0.131 nan 8.310 nan 0.000 0.465 175 E N 0.404 120.599 120.200 -0.009 0.000 2.308 175 E HA 0.535 4.882 4.350 -0.005 0.000 0.275 175 E C -1.641 174.929 176.600 -0.049 0.000 0.890 175 E CA -0.536 55.867 56.400 0.005 0.000 0.754 175 E CB 1.512 31.232 29.700 0.034 0.000 1.207 175 E HN 0.750 nan 8.360 nan 0.000 0.426 176 D N 1.093 121.438 120.400 -0.091 0.000 2.668 176 D HA 0.163 4.800 4.640 -0.005 0.000 0.249 176 D C 1.081 177.313 176.300 -0.113 0.000 1.150 176 D CA 0.102 54.042 54.000 -0.100 0.000 1.090 176 D CB 0.100 40.825 40.800 -0.125 0.000 1.244 176 D HN 0.386 nan 8.370 nan 0.000 0.636 177 T N -2.442 112.051 114.554 -0.102 0.000 2.995 177 T HA -0.066 4.281 4.350 -0.005 0.000 0.269 177 T C 1.739 176.376 174.700 -0.104 0.000 1.091 177 T CA 1.349 63.396 62.100 -0.088 0.000 1.128 177 T CB -0.710 68.117 68.868 -0.068 0.000 0.891 177 T HN 0.586 nan 8.240 nan 0.000 0.492 178 I N -0.905 119.588 120.570 -0.129 0.000 4.181 178 I HA 0.437 4.604 4.170 -0.005 0.000 0.331 178 I C 0.261 176.317 176.117 -0.101 0.000 1.312 178 I CA -0.732 60.505 61.300 -0.105 0.000 1.146 178 I CB 0.555 38.501 38.000 -0.090 0.000 1.074 178 I HN 0.264 nan 8.210 nan 0.000 0.402 179 S N -0.717 114.881 115.700 -0.170 0.000 2.596 179 S HA 0.632 5.099 4.470 -0.005 0.000 0.270 179 S C -1.387 173.099 174.600 -0.190 0.000 1.155 179 S CA -0.622 57.531 58.200 -0.078 0.000 0.827 179 S CB 1.372 64.599 63.200 0.044 0.000 1.130 179 S HN 0.156 nan 8.310 nan 0.000 0.467 180 Y N 0.299 120.715 120.300 0.193 0.000 2.409 180 Y HA 0.680 5.227 4.550 -0.005 0.000 0.339 180 Y C 0.570 176.582 175.900 0.186 0.000 1.033 180 Y CA -0.844 57.333 58.100 0.129 0.000 1.094 180 Y CB 1.468 40.000 38.460 0.119 0.000 1.210 180 Y HN 0.786 nan 8.280 nan 0.000 0.456 181 R N 2.489 123.152 120.500 0.273 0.000 2.368 181 R HA 0.760 5.097 4.340 -0.005 0.000 0.302 181 R C -1.240 175.163 176.300 0.173 0.000 1.002 181 R CA -0.652 55.587 56.100 0.232 0.000 0.929 181 R CB 0.851 31.235 30.300 0.140 0.000 1.073 181 R HN 0.651 nan 8.270 nan 0.000 0.464 182 V N 1.707 121.723 119.914 0.170 0.000 3.102 182 V HA 0.606 4.723 4.120 -0.005 0.000 0.312 182 V C -1.365 174.797 176.094 0.113 0.000 1.135 182 V CA -1.277 61.096 62.300 0.122 0.000 1.022 182 V CB 1.822 33.721 31.823 0.126 0.000 1.056 182 V HN 0.641 nan 8.190 nan 0.000 0.436 183 L N 2.230 123.519 121.223 0.110 0.000 2.282 183 L HA 0.616 4.953 4.340 -0.005 0.000 0.288 183 L C -0.343 176.654 176.870 0.212 0.000 1.033 183 L CA -0.153 54.769 54.840 0.137 0.000 0.807 183 L CB 0.861 42.995 42.059 0.124 0.000 1.209 183 L HN 0.729 nan 8.230 nan 0.000 0.423 184 L N 6.853 128.133 121.223 0.095 0.000 2.439 184 L HA 0.361 4.698 4.340 -0.005 0.000 0.261 184 L C -1.210 175.464 176.870 -0.327 0.000 1.153 184 L CA -1.629 53.179 54.840 -0.053 0.000 0.808 184 L CB 0.429 42.442 42.059 -0.076 0.000 1.126 184 L HN 0.509 nan 8.230 nan 0.000 0.460 185 P HA -0.126 nan 4.420 nan 0.000 0.222 185 P C 0.563 177.492 177.300 -0.620 0.000 1.147 185 P CA 1.054 63.317 63.100 -1.395 0.000 0.790 185 P CB -0.129 30.944 31.700 -1.045 0.000 0.780 186 N N -0.753 117.748 118.700 -0.332 0.000 2.461 186 N HA 0.040 4.777 4.740 -0.005 0.000 0.188 186 N C 1.315 176.757 175.510 -0.113 0.000 1.134 186 N CA 0.766 53.710 53.050 -0.178 0.000 0.878 186 N CB -1.022 37.394 38.487 -0.119 0.000 0.972 186 N HN 0.188 nan 8.380 nan 0.000 0.456 187 G N -0.656 108.080 108.800 -0.107 0.000 2.199 187 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.254 187 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.254 187 G C -0.147 174.748 174.900 -0.008 0.000 0.982 187 G CA 0.246 45.329 45.100 -0.029 0.000 0.632 187 G HN 0.514 nan 8.290 nan 0.000 0.529 188 Q N 0.223 120.011 119.800 -0.019 0.000 2.443 188 Q HA 0.535 4.872 4.340 -0.005 0.000 0.232 188 Q C 0.239 176.257 176.000 0.030 0.000 1.026 188 Q CA 0.177 55.983 55.803 0.003 0.000 0.924 188 Q CB 0.654 29.389 28.738 -0.006 0.000 1.256 188 Q HN 0.381 nan 8.270 nan 0.000 0.519 189 K N 0.124 120.555 120.400 0.052 0.000 2.156 189 K HA 0.768 5.085 4.320 -0.005 0.000 0.254 189 K C -1.094 175.577 176.600 0.119 0.000 0.950 189 K CA -0.533 55.805 56.287 0.085 0.000 0.849 189 K CB 1.884 34.435 32.500 0.085 0.000 1.100 189 K HN 0.622 nan 8.250 nan 0.000 0.434 190 A N 2.042 124.956 122.820 0.156 0.000 2.593 190 A HA 0.736 5.053 4.320 -0.005 0.000 0.290 190 A C -2.078 175.696 177.584 0.316 0.000 1.126 190 A CA -0.858 51.290 52.037 0.186 0.000 0.695 190 A CB 1.339 20.381 19.000 0.069 0.000 1.290 190 A HN 0.839 nan 8.150 nan 0.000 0.414 191 W N 0.402 121.791 121.300 0.150 0.000 3.083 191 W HA 0.702 5.360 4.660 -0.005 0.000 0.333 191 W C -2.203 174.452 176.519 0.225 0.000 1.217 191 W CA -0.944 56.505 57.345 0.175 0.000 1.170 191 W CB 0.722 30.276 29.460 0.157 0.000 1.437 191 W HN 1.104 nan 8.180 nan 0.000 0.557 192 L N 0.595 122.087 121.223 0.449 0.000 2.393 192 L HA 0.698 5.035 4.340 -0.005 0.000 0.260 192 L C 0.078 177.236 176.870 0.479 0.000 1.002 192 L CA -1.323 53.670 54.840 0.255 0.000 0.818 192 L CB 1.775 43.930 42.059 0.160 0.000 1.369 192 L HN 0.316 nan 8.230 nan 0.000 0.412 193 R N 1.436 122.160 120.500 0.374 0.000 2.640 193 R HA 0.073 4.410 4.340 -0.005 0.000 0.270 193 R C 0.694 177.100 176.300 0.177 0.000 1.024 193 R CA 0.103 56.391 56.100 0.314 0.000 1.085 193 R CB 0.676 31.123 30.300 0.245 0.000 0.963 193 R HN 0.758 nan 8.270 nan 0.000 0.426 194 K N 1.690 122.088 120.400 -0.004 0.000 2.152 194 K HA -0.159 4.158 4.320 -0.005 0.000 0.206 194 K C 1.226 177.883 176.600 0.096 0.000 1.048 194 K CA 1.261 57.453 56.287 -0.158 0.000 0.933 194 K CB 0.107 32.434 32.500 -0.289 0.000 0.721 194 K HN 0.402 nan 8.250 nan 0.000 0.447 195 N N 1.103 119.858 118.700 0.091 0.000 2.512 195 N HA -0.099 4.638 4.740 -0.005 0.000 0.183 195 N C 0.573 176.161 175.510 0.129 0.000 1.073 195 N CA 0.940 54.050 53.050 0.100 0.000 0.911 195 N CB 0.075 38.606 38.487 0.074 0.000 0.964 195 N HN 0.178 nan 8.380 nan 0.000 0.447 196 D N -0.401 120.096 120.400 0.161 0.000 2.339 196 D HA 0.155 4.792 4.640 -0.005 0.000 0.217 196 D C 0.940 177.348 176.300 0.179 0.000 1.050 196 D CA 0.370 54.462 54.000 0.154 0.000 0.856 196 D CB 0.694 41.575 40.800 0.135 0.000 0.922 196 D HN 0.175 nan 8.370 nan 0.000 0.518 197 G N -1.359 107.590 108.800 0.249 0.000 2.649 197 G HA2 0.492 4.449 3.960 -0.005 0.000 0.290 197 G HA3 0.492 4.449 3.960 -0.005 0.000 0.290 197 G C -1.365 173.642 174.900 0.178 0.000 1.426 197 G CA -0.343 44.875 45.100 0.198 0.000 0.794 197 G HN -0.091 nan 8.290 nan 0.000 0.483 198 T N -0.826 113.688 114.554 -0.067 0.000 2.894 198 T HA 0.639 4.986 4.350 -0.005 0.000 0.309 198 T C -1.524 172.876 174.700 -0.501 0.000 1.208 198 T CA -0.586 61.359 62.100 -0.257 0.000 1.016 198 T CB 1.119 69.780 68.868 -0.345 0.000 1.192 198 T HN 1.068 nan 8.240 nan 0.000 0.491 199 F N 2.521 122.068 119.950 -0.671 0.000 2.470 199 F HA 0.899 5.422 4.527 -0.005 0.000 0.329 199 F C -1.811 173.550 175.800 -0.731 0.000 1.072 199 F CA -0.980 56.642 58.000 -0.630 0.000 0.989 199 F CB 0.828 39.533 39.000 -0.492 0.000 1.193 199 F HN 0.497 nan 8.300 nan 0.000 0.481 200 Y N 0.299 120.422 120.300 -0.296 0.000 2.562 200 Y HA 0.467 5.014 4.550 -0.005 0.000 0.345 200 Y C 0.976 176.554 175.900 -0.537 0.000 1.045 200 Y CA -1.335 56.479 58.100 -0.478 0.000 1.028 200 Y CB 1.977 40.100 38.460 -0.563 0.000 1.297 200 Y HN 0.531 nan 8.280 nan 0.000 0.463 201 R N 0.165 120.575 120.500 -0.149 0.000 2.115 201 R HA 0.160 4.497 4.340 -0.005 0.000 0.226 201 R C 0.274 176.458 176.300 -0.194 0.000 1.100 201 R CA 0.802 56.827 56.100 -0.125 0.000 0.980 201 R CB -0.826 29.456 30.300 -0.030 0.000 0.875 201 R HN 0.804 nan 8.270 nan 0.000 0.445 202 S N -2.515 113.050 115.700 -0.224 0.000 2.656 202 S HA 0.150 4.617 4.470 -0.005 0.000 0.265 202 S C 0.400 175.073 174.600 0.122 0.000 1.110 202 S CA -0.300 57.923 58.200 0.038 0.000 0.821 202 S CB 1.258 64.505 63.200 0.079 0.000 1.099 202 S HN 0.025 nan 8.310 nan 0.000 0.471 203 Q N 1.466 121.441 119.800 0.293 0.000 2.096 203 Q HA -0.088 4.249 4.340 -0.005 0.000 0.204 203 Q C 1.296 177.318 176.000 0.036 0.000 0.982 203 Q CA 2.908 58.811 55.803 0.168 0.000 0.850 203 Q CB -0.821 27.986 28.738 0.115 0.000 0.901 203 Q HN 0.777 nan 8.270 nan 0.000 0.422 204 N N 0.365 119.091 118.700 0.043 0.000 2.381 204 N HA -0.088 4.649 4.740 -0.005 0.000 0.182 204 N C 0.215 175.718 175.510 -0.012 0.000 1.025 204 N CA 1.341 54.401 53.050 0.016 0.000 0.888 204 N CB 0.107 38.610 38.487 0.028 0.000 0.965 204 N HN 0.305 nan 8.380 nan 0.000 0.438 205 D N -0.009 120.370 120.400 -0.034 0.000 2.368 205 D HA 0.145 4.782 4.640 -0.005 0.000 0.218 205 D C 0.009 176.245 176.300 -0.106 0.000 1.112 205 D CA -0.072 53.899 54.000 -0.048 0.000 0.834 205 D CB 0.492 41.274 40.800 -0.029 0.000 0.953 205 D HN 0.277 nan 8.370 nan 0.000 0.505 206 I N 2.519 122.951 120.570 -0.230 0.000 2.556 206 I HA 0.065 4.232 4.170 -0.005 0.000 0.284 206 I C -1.940 174.074 176.117 -0.173 0.000 1.114 206 I CA -1.490 59.536 61.300 -0.458 0.000 1.418 206 I CB 0.437 38.050 38.000 -0.644 0.000 1.394 206 I HN -0.344 nan 8.210 nan 0.000 0.552 207 P HA 0.031 nan 4.420 nan 0.000 0.269 207 P C -0.528 176.779 177.300 0.011 0.000 1.215 207 P CA -0.190 62.910 63.100 -0.001 0.000 0.780 207 P CB 0.290 32.018 31.700 0.048 0.000 0.898 208 T N 4.747 119.312 114.554 0.017 0.000 2.829 208 T HA 0.185 4.532 4.350 -0.005 0.000 0.293 208 T C -1.793 172.918 174.700 0.017 0.000 0.970 208 T CA -0.515 61.600 62.100 0.025 0.000 1.168 208 T CB -0.539 68.345 68.868 0.026 0.000 0.911 208 T HN 0.378 nan 8.240 nan 0.000 0.535 209 P HA 0.451 nan 4.420 nan 0.000 0.277 209 P C -0.725 176.527 177.300 -0.080 0.000 1.240 209 P CA -0.680 62.369 63.100 -0.085 0.000 0.798 209 P CB 0.716 32.243 31.700 -0.288 0.000 0.979 210 A N 1.793 124.561 122.820 -0.086 0.000 2.332 210 A HA 0.479 4.796 4.320 -0.005 0.000 0.258 210 A C 1.626 179.139 177.584 -0.118 0.000 1.087 210 A CA 0.144 52.139 52.037 -0.069 0.000 0.802 210 A CB -0.092 18.880 19.000 -0.048 0.000 1.042 210 A HN 0.578 nan 8.150 nan 0.000 0.489 211 A N 0.435 123.209 122.820 -0.077 0.000 1.940 211 A HA -0.158 4.159 4.320 -0.005 0.000 0.219 211 A C 1.531 179.042 177.584 -0.122 0.000 1.176 211 A CA 2.188 54.171 52.037 -0.090 0.000 0.631 211 A CB -0.655 18.330 19.000 -0.025 0.000 0.814 211 A HN 0.799 nan 8.150 nan 0.000 0.446 212 D N 0.357 120.702 120.400 -0.093 0.000 2.182 212 D HA -0.129 4.508 4.640 -0.005 0.000 0.201 212 D C 1.316 177.547 176.300 -0.114 0.000 0.986 212 D CA 1.380 55.327 54.000 -0.088 0.000 0.847 212 D CB -0.378 40.387 40.800 -0.058 0.000 0.942 212 D HN 0.439 nan 8.370 nan 0.000 0.467 213 D N 0.313 120.620 120.400 -0.154 0.000 2.104 213 D HA -0.117 4.520 4.640 -0.005 0.000 0.194 213 D C 2.380 178.492 176.300 -0.313 0.000 0.994 213 D CA 0.465 54.345 54.000 -0.199 0.000 0.830 213 D CB -0.425 40.210 40.800 -0.275 0.000 0.959 213 D HN 0.268 nan 8.370 nan 0.000 0.452 214 L N 0.360 121.319 121.223 -0.439 0.000 2.046 214 L HA -0.127 4.210 4.340 -0.005 0.000 0.208 214 L C 2.572 179.301 176.870 -0.235 0.000 1.077 214 L CA 0.790 55.370 54.840 -0.433 0.000 0.747 214 L CB -0.369 41.384 42.059 -0.510 0.000 0.896 214 L HN 0.011 nan 8.230 nan 0.000 0.432 215 I N -0.200 120.269 120.570 -0.168 0.000 2.252 215 I HA -0.249 3.918 4.170 -0.005 0.000 0.245 215 I C 2.237 178.321 176.117 -0.055 0.000 1.102 215 I CA 1.007 62.248 61.300 -0.098 0.000 1.385 215 I CB -0.404 37.544 38.000 -0.087 0.000 1.064 215 I HN 0.323 nan 8.210 nan 0.000 0.414 216 N N 0.421 119.087 118.700 -0.056 0.000 2.166 216 N HA -0.128 4.609 4.740 -0.005 0.000 0.186 216 N C 1.851 177.355 175.510 -0.010 0.000 1.019 216 N CA 1.604 54.639 53.050 -0.025 0.000 0.856 216 N CB -0.479 37.997 38.487 -0.018 0.000 0.993 216 N HN 0.293 nan 8.380 nan 0.000 0.426 217 T N 0.143 114.699 114.554 0.003 0.000 2.652 217 T HA -0.106 4.241 4.350 -0.005 0.000 0.267 217 T C 1.897 176.628 174.700 0.052 0.000 1.039 217 T CA 1.583 63.697 62.100 0.023 0.000 1.153 217 T CB -0.782 68.174 68.868 0.147 0.000 0.863 217 T HN 0.387 nan 8.240 nan 0.000 0.428 218 G N 2.186 111.004 108.800 0.031 0.000 2.440 218 G HA2 -0.156 3.801 3.960 -0.005 0.000 0.218 218 G HA3 -0.156 3.801 3.960 -0.005 0.000 0.218 218 G C 0.838 175.956 174.900 0.364 0.000 1.154 218 G CA 0.580 45.809 45.100 0.215 0.000 0.767 218 G HN 0.418 nan 8.290 nan 0.000 0.552 222 L N 1.404 122.741 121.223 0.191 0.000 2.601 222 L HA 0.287 4.624 4.340 -0.005 0.000 0.277 222 L C 1.454 178.380 176.870 0.093 0.000 1.219 222 L CA 1.641 56.551 54.840 0.116 0.000 0.915 222 L CB -0.096 42.006 42.059 0.071 0.000 1.160 222 L HN 0.572 nan 8.230 nan 0.000 0.494 223 G N 2.988 111.836 108.800 0.080 0.000 2.175 223 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.244 223 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.244 223 G C -0.206 174.752 174.900 0.097 0.000 0.982 223 G CA -0.082 45.059 45.100 0.067 0.000 0.641 223 G HN 0.475 nan 8.290 nan 0.000 0.527 224 L N 2.785 124.100 121.223 0.153 0.000 2.369 224 L HA 0.598 4.935 4.340 -0.005 0.000 0.279 224 L C -1.853 175.116 176.870 0.166 0.000 1.108 224 L CA -2.016 52.948 54.840 0.206 0.000 0.852 224 L CB 0.359 42.611 42.059 0.321 0.000 1.169 224 L HN -0.075 nan 8.230 nan 0.000 0.452 225 P HA -0.012 nan 4.420 nan 0.000 0.268 225 P C -1.367 176.036 177.300 0.171 0.000 1.204 225 P CA 0.087 63.279 63.100 0.154 0.000 0.768 225 P CB 0.145 31.930 31.700 0.142 0.000 0.842 226 Y N 4.308 124.627 120.300 0.032 0.000 2.597 226 Y HA 0.300 4.847 4.550 -0.004 0.000 0.336 226 Y C -0.106 175.819 175.900 0.041 0.000 1.216 226 Y CA 0.386 58.509 58.100 0.038 0.000 1.463 226 Y CB 0.187 38.660 38.460 0.022 0.000 1.303 226 Y HN 0.267 nan 8.280 nan 0.000 0.576 227 I N 6.523 126.943 120.570 -0.248 0.000 2.656 227 I HA 0.195 4.362 4.170 -0.005 0.000 0.292 227 I C -1.352 174.593 176.117 -0.287 0.000 1.144 227 I CA -1.130 60.099 61.300 -0.119 0.000 1.038 227 I CB 1.020 38.947 38.000 -0.121 0.000 1.244 227 I HN 0.793 nan 8.210 nan 0.000 0.420 228 W N 8.143 129.353 121.300 -0.150 0.000 2.257 228 W HA 0.277 4.938 4.660 0.001 0.000 0.337 228 W C 0.958 177.411 176.519 -0.109 0.000 1.321 228 W CA 0.869 58.167 57.345 -0.078 0.000 1.267 228 W CB 0.816 30.317 29.460 0.068 0.000 1.187 228 W HN 0.984 nan 8.180 nan 0.000 0.565 229 A N 3.535 125.984 122.820 -0.618 0.000 3.153 229 A HA -0.215 4.102 4.320 -0.005 0.000 0.265 229 A C 0.611 178.030 177.584 -0.276 0.000 1.212 229 A CA 1.303 53.027 52.037 -0.521 0.000 1.018 229 A CB -2.147 16.600 19.000 -0.422 0.000 1.130 229 A HN 1.265 nan 8.150 nan 0.000 0.873 230 G N -0.998 107.669 108.800 -0.223 0.000 2.378 230 G HA2 0.493 4.450 3.960 -0.005 0.000 0.255 230 G HA3 0.493 4.450 3.960 -0.005 0.000 0.255 230 G C 0.358 175.230 174.900 -0.046 0.000 1.270 230 G CA 0.813 45.830 45.100 -0.138 0.000 0.876 230 G HN 0.910 nan 8.290 nan 0.000 0.521 231 T N -0.157 114.369 114.554 -0.045 0.000 3.672 231 T HA 0.463 4.810 4.350 -0.005 0.000 0.296 231 T C 0.209 174.945 174.700 0.059 0.000 0.979 231 T CA 0.092 62.257 62.100 0.108 0.000 1.013 231 T CB -0.114 68.769 68.868 0.025 0.000 1.184 231 T HN 1.014 nan 8.240 nan 0.000 0.477 232 S N -0.858 114.647 115.700 -0.324 0.000 2.615 232 S HA 0.629 5.096 4.470 -0.005 0.000 0.269 232 S C 1.079 175.158 174.600 -0.868 0.000 1.161 232 S CA -0.197 57.818 58.200 -0.309 0.000 0.817 232 S CB 0.952 64.144 63.200 -0.013 0.000 1.131 232 S HN 0.138 nan 8.310 nan 0.000 0.467 233 G N -0.138 108.451 108.800 -0.351 0.000 2.708 233 G HA2 0.096 4.052 3.960 -0.005 0.000 0.210 233 G HA3 0.096 4.052 3.960 -0.005 0.000 0.210 233 G C 0.362 175.050 174.900 -0.353 0.000 1.141 233 G CA 0.201 45.186 45.100 -0.192 0.000 0.788 233 G HN 0.573 nan 8.290 nan 0.000 0.531 234 F N 0.718 120.432 119.950 -0.393 0.000 2.789 234 F HA 0.387 4.911 4.527 -0.005 0.000 0.300 234 F C 1.452 177.014 175.800 -0.398 0.000 1.132 234 F CA 0.582 58.167 58.000 -0.691 0.000 1.404 234 F CB 0.579 39.109 39.000 -0.783 0.000 1.114 234 F HN 0.230 nan 8.300 nan 0.000 0.584 235 G N -0.340 108.293 108.800 -0.280 0.000 2.282 235 G HA2 0.315 4.272 3.960 -0.005 0.000 0.274 235 G HA3 0.315 4.272 3.960 -0.005 0.000 0.274 235 G C -1.604 173.037 174.900 -0.431 0.000 1.718 235 G CA -1.185 43.782 45.100 -0.221 0.000 0.927 235 G HN -0.130 nan 8.290 nan 0.000 0.733 236 F N 1.397 121.267 119.950 -0.132 0.000 2.546 236 F HA 0.607 5.130 4.527 -0.006 0.000 0.320 236 F C 0.485 176.019 175.800 -0.443 0.000 1.076 236 F CA -0.623 57.256 58.000 -0.203 0.000 0.928 236 F CB 2.227 41.150 39.000 -0.129 0.000 1.189 236 F HN 0.669 nan 8.300 nan 0.000 0.465 240 G N 1.395 110.224 108.800 0.049 0.000 2.422 240 G HA2 0.002 3.959 3.960 -0.005 0.000 0.218 240 G HA3 0.002 3.959 3.960 -0.005 0.000 0.218 240 G C 1.045 176.011 174.900 0.111 0.000 1.140 240 G CA 1.101 46.274 45.100 0.122 0.000 0.775 240 G HN 0.422 nan 8.290 nan 0.000 0.545 241 F N 2.851 122.638 119.950 -0.272 0.000 2.051 241 F HA -0.138 4.386 4.527 -0.005 0.000 0.296 241 F C 3.078 178.629 175.800 -0.415 0.000 1.122 241 F CA 2.360 59.874 58.000 -0.811 0.000 1.201 241 F CB -0.868 37.796 39.000 -0.559 0.000 0.978 241 F HN 0.220 nan 8.300 nan 0.000 0.472 242 T N -2.196 112.278 114.554 -0.133 0.000 2.684 242 T HA -0.320 4.027 4.350 -0.005 0.000 0.267 242 T C 1.984 176.670 174.700 -0.024 0.000 1.036 242 T CA 1.912 63.942 62.100 -0.115 0.000 1.148 242 T CB -1.232 67.647 68.868 0.018 0.000 0.863 242 T HN 0.587 nan 8.240 nan 0.000 0.436 243 H N 1.466 120.490 119.070 -0.077 0.000 2.352 243 H HA -0.040 4.513 4.556 -0.005 0.000 0.299 243 H C 2.219 177.537 175.328 -0.017 0.000 1.097 243 H CA 2.302 58.320 56.048 -0.049 0.000 1.311 243 H CB -0.783 28.954 29.762 -0.042 0.000 1.377 243 H HN 0.372 nan 8.280 nan 0.000 0.504 244 T N 0.564 115.067 114.554 -0.086 0.000 2.777 244 T HA -0.073 4.274 4.350 -0.005 0.000 0.266 244 T C 2.209 176.874 174.700 -0.060 0.000 1.040 244 T CA 1.418 63.477 62.100 -0.069 0.000 1.141 244 T CB -0.212 68.726 68.868 0.116 0.000 0.868 244 T HN 0.289 nan 8.240 nan 0.000 0.444 245 I N -0.306 120.145 120.570 -0.199 0.000 2.179 245 I HA -0.185 3.982 4.170 -0.005 0.000 0.242 245 I C 2.127 178.210 176.117 -0.057 0.000 1.088 245 I CA 1.576 62.780 61.300 -0.159 0.000 1.357 245 I CB -0.310 37.425 38.000 -0.442 0.000 1.051 245 I HN 0.235 nan 8.210 nan 0.000 0.409 246 Y N 0.699 120.922 120.300 -0.129 0.000 2.200 246 Y HA -0.259 4.288 4.550 -0.005 0.000 0.290 246 Y C 2.625 178.471 175.900 -0.091 0.000 1.137 246 Y CA 1.676 59.719 58.100 -0.095 0.000 1.163 246 Y CB -0.264 38.084 38.460 -0.186 0.000 0.988 246 Y HN 0.033 nan 8.280 nan 0.000 0.518 247 K N 0.259 120.617 120.400 -0.070 0.000 2.097 247 K HA -0.167 4.150 4.320 -0.005 0.000 0.206 247 K C 2.195 178.732 176.600 -0.106 0.000 1.049 247 K CA 1.538 57.736 56.287 -0.149 0.000 0.933 247 K CB -0.240 32.045 32.500 -0.360 0.000 0.717 247 K HN 0.308 nan 8.250 nan 0.000 0.442 248 S N -0.559 115.081 115.700 -0.100 0.000 2.474 248 S HA -0.122 4.345 4.470 -0.005 0.000 0.235 248 S C 1.078 175.480 174.600 -0.331 0.000 0.997 248 S CA 0.643 58.726 58.200 -0.196 0.000 0.949 248 S CB -0.292 62.815 63.200 -0.155 0.000 0.766 248 S HN 0.370 nan 8.310 nan 0.000 0.517 249 H N 0.517 119.543 119.070 -0.072 0.000 2.487 249 H HA 0.364 4.917 4.556 -0.005 0.000 0.290 249 H C 1.547 176.816 175.328 -0.098 0.000 1.081 249 H CA 0.221 56.211 56.048 -0.097 0.000 1.116 249 H CB 0.269 29.966 29.762 -0.108 0.000 1.560 249 H HN 0.591 nan 8.280 nan 0.000 0.548 250 G N 1.463 110.241 108.800 -0.036 0.000 2.157 250 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.248 250 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.248 250 G C 0.170 175.090 174.900 0.034 0.000 0.979 250 G CA -0.006 45.076 45.100 -0.031 0.000 0.650 250 G HN 0.357 nan 8.290 nan 0.000 0.529 251 I N 1.925 122.543 120.570 0.080 0.000 2.382 251 I HA 0.312 4.479 4.170 -0.005 0.000 0.285 251 I C -0.037 176.119 176.117 0.066 0.000 1.007 251 I CA -0.586 60.788 61.300 0.123 0.000 1.142 251 I CB 1.839 39.997 38.000 0.262 0.000 1.289 251 I HN -0.034 nan 8.210 nan 0.000 0.453 252 T N 7.572 122.153 114.554 0.045 0.000 2.728 252 T HA 0.486 4.833 4.350 -0.005 0.000 0.296 252 T C 0.088 174.814 174.700 0.044 0.000 0.940 252 T CA -0.236 61.880 62.100 0.028 0.000 1.013 252 T CB 0.320 69.225 68.868 0.061 0.000 0.912 252 T HN 0.465 nan 8.240 nan 0.000 0.484 253 I N 1.392 121.964 120.570 0.002 0.000 2.863 253 I HA 0.740 4.907 4.170 -0.005 0.000 0.311 253 I C -2.875 173.323 176.117 0.134 0.000 1.026 253 I CA -3.532 57.735 61.300 -0.055 0.000 1.077 253 I CB 1.650 39.309 38.000 -0.569 0.000 1.262 253 I HN 0.242 nan 8.210 nan 0.000 0.461 254 P HA 0.095 nan 4.420 nan 0.000 0.268 254 P C -0.086 177.216 177.300 0.004 0.000 1.208 254 P CA -0.137 63.006 63.100 0.071 0.000 0.777 254 P CB 0.591 32.331 31.700 0.066 0.000 0.875 255 R N 1.881 122.301 120.500 -0.133 0.000 2.081 255 R HA -0.059 4.278 4.340 -0.005 0.000 0.235 255 R C 0.146 176.362 176.300 -0.141 0.000 1.131 255 R CA 1.844 57.731 56.100 -0.356 0.000 0.960 255 R CB -0.653 29.390 30.300 -0.427 0.000 0.856 255 R HN 0.444 nan 8.270 nan 0.000 0.436 256 D N -1.133 119.267 120.400 0.000 0.000 2.268 256 D HA 0.177 4.814 4.640 -0.005 0.000 0.249 256 D C 0.688 177.043 176.300 0.091 0.000 1.008 256 D CA -0.155 53.867 54.000 0.037 0.000 0.939 256 D CB 1.849 42.705 40.800 0.093 0.000 1.170 256 D HN -0.016 nan 8.370 nan 0.000 0.468 257 S N 0.064 115.844 115.700 0.133 0.000 2.382 257 S HA -0.088 4.379 4.470 -0.005 0.000 0.228 257 S C 1.893 176.580 174.600 0.145 0.000 1.027 257 S CA 1.127 59.472 58.200 0.242 0.000 0.991 257 S CB -0.233 63.130 63.200 0.272 0.000 0.823 257 S HN 0.679 nan 8.310 nan 0.000 0.469 258 G N 2.708 111.553 108.800 0.075 0.000 2.453 258 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.215 258 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.215 258 G C -0.867 173.986 174.900 -0.078 0.000 1.201 258 G CA 0.751 45.846 45.100 -0.009 0.000 0.784 258 G HN 0.416 nan 8.290 nan 0.000 0.545 259 P HA -0.074 nan 4.420 nan 0.000 0.215 259 P C 1.916 179.203 177.300 -0.022 0.000 1.153 259 P CA 1.213 64.300 63.100 -0.022 0.000 0.853 259 P CB -0.058 31.654 31.700 0.020 0.000 0.788 260 Q N -0.392 119.423 119.800 0.024 0.000 2.135 260 Q HA -0.161 4.176 4.340 -0.005 0.000 0.204 260 Q C 2.201 178.110 176.000 -0.152 0.000 0.981 260 Q CA 2.045 57.918 55.803 0.117 0.000 0.856 260 Q CB -0.619 28.302 28.738 0.306 0.000 0.902 260 Q HN 0.341 nan 8.270 nan 0.000 0.425 261 S N -0.329 114.922 115.700 -0.748 0.000 2.515 261 S HA -0.004 4.463 4.470 -0.005 0.000 0.231 261 S C 1.448 175.698 174.600 -0.582 0.000 0.987 261 S CA 0.427 57.764 58.200 -1.438 0.000 0.936 261 S CB 0.248 62.644 63.200 -1.340 0.000 0.766 261 S HN 0.156 nan 8.310 nan 0.000 0.528 262 R N 1.130 121.447 120.500 -0.305 0.000 2.508 262 R HA 0.450 4.787 4.340 -0.005 0.000 0.300 262 R C -0.434 175.792 176.300 -0.123 0.000 0.970 262 R CA -0.193 55.797 56.100 -0.183 0.000 1.102 262 R CB -0.362 29.858 30.300 -0.133 0.000 1.246 262 R HN 0.450 nan 8.270 nan 0.000 0.539 263 N N -0.114 118.533 118.700 -0.088 0.000 2.457 263 N HA 0.507 5.244 4.740 -0.005 0.000 0.290 263 N C 0.326 175.584 175.510 -0.420 0.000 1.232 263 N CA 0.444 53.441 53.050 -0.088 0.000 0.852 263 N CB 2.176 40.727 38.487 0.107 0.000 1.313 263 N HN 0.118 nan 8.380 nan 0.000 0.522 264 G N -0.485 107.952 108.800 -0.605 0.000 2.698 264 G HA2 -0.228 3.728 3.960 -0.005 0.000 0.233 264 G HA3 -0.228 3.728 3.960 -0.005 0.000 0.233 264 G C -0.876 173.762 174.900 -0.437 0.000 1.352 264 G CA -0.554 44.020 45.100 -0.878 0.000 0.879 264 G HN 0.407 nan 8.290 nan 0.000 0.567 265 V N 1.252 120.958 119.914 -0.347 0.000 2.394 265 V HA 0.651 4.768 4.120 -0.005 0.000 0.282 265 V C 1.183 177.194 176.094 -0.138 0.000 1.031 265 V CA 0.042 62.229 62.300 -0.188 0.000 0.881 265 V CB 0.922 32.668 31.823 -0.130 0.000 0.982 265 V HN 2.003 nan 8.190 nan 0.000 0.451 266 A N 5.191 127.946 122.820 -0.108 0.000 2.546 266 A HA 0.456 4.773 4.320 -0.005 0.000 0.243 266 A C -0.189 177.370 177.584 -0.040 0.000 1.063 266 A CA 0.205 52.201 52.037 -0.069 0.000 0.757 266 A CB 0.058 19.020 19.000 -0.064 0.000 0.991 266 A HN 0.731 nan 8.150 nan 0.000 0.503 267 V N 3.615 123.528 119.914 -0.003 0.000 2.604 267 V HA 0.365 4.482 4.120 -0.005 0.000 0.305 267 V C -0.400 175.730 176.094 0.060 0.000 1.043 267 V CA -0.571 61.744 62.300 0.025 0.000 0.888 267 V CB 2.026 33.879 31.823 0.051 0.000 0.995 267 V HN 1.083 nan 8.190 nan 0.000 0.429 268 D N 2.727 123.173 120.400 0.077 0.000 2.253 268 D HA 0.285 4.922 4.640 -0.005 0.000 0.249 268 D C 1.083 177.456 176.300 0.122 0.000 1.049 268 D CA -0.762 53.304 54.000 0.111 0.000 0.929 268 D CB 1.014 41.881 40.800 0.112 0.000 1.176 268 D HN 0.580 nan 8.370 nan 0.000 0.437 269 K N 0.309 120.763 120.400 0.091 0.000 2.113 269 K HA -0.288 4.029 4.320 -0.005 0.000 0.208 269 K C 1.850 178.410 176.600 -0.066 0.000 1.047 269 K CA 1.843 58.118 56.287 -0.020 0.000 0.928 269 K CB -0.939 31.471 32.500 -0.150 0.000 0.716 269 K HN 0.558 nan 8.250 nan 0.000 0.446 270 E N 1.730 121.914 120.200 -0.027 0.000 2.409 270 E HA -0.131 4.216 4.350 -0.005 0.000 0.198 270 E C 0.763 177.205 176.600 -0.264 0.000 1.024 270 E CA 1.296 57.620 56.400 -0.127 0.000 0.861 270 E CB -0.768 28.861 29.700 -0.118 0.000 0.788 270 E HN 0.735 nan 8.360 nan 0.000 0.521 271 H N -1.488 117.562 119.070 -0.033 0.000 2.581 271 H HA 0.400 4.953 4.556 -0.005 0.000 0.275 271 H C 0.111 175.426 175.328 -0.022 0.000 1.126 271 H CA -0.562 55.476 56.048 -0.017 0.000 1.097 271 H CB 0.327 30.087 29.762 -0.004 0.000 1.626 271 H HN 0.250 nan 8.280 nan 0.000 0.565 272 L N 1.759 122.971 121.223 -0.019 0.000 2.490 272 L HA 0.029 4.366 4.340 -0.005 0.000 0.274 272 L C 0.050 176.941 176.870 0.034 0.000 1.201 272 L CA 0.814 55.591 54.840 -0.104 0.000 0.869 272 L CB 0.528 42.293 42.059 -0.490 0.000 1.123 272 L HN 0.360 nan 8.230 nan 0.000 0.484 273 Q N 2.784 122.681 119.800 0.162 0.000 2.433 273 Q HA 0.360 4.697 4.340 -0.005 0.000 0.279 273 Q C -0.940 175.285 176.000 0.374 0.000 1.105 273 Q CA -1.114 54.845 55.803 0.259 0.000 0.815 273 Q CB 2.580 31.412 28.738 0.156 0.000 1.403 273 Q HN 0.398 nan 8.270 nan 0.000 0.435 274 K N 0.313 120.858 120.400 0.242 0.000 2.530 274 K HA -0.004 4.313 4.320 -0.005 0.000 0.280 274 K C 0.820 177.492 176.600 0.120 0.000 1.004 274 K CA 1.408 57.756 56.287 0.101 0.000 1.071 274 K CB -0.027 32.471 32.500 -0.004 0.000 0.876 274 K HN 0.934 nan 8.250 nan 0.000 0.487 275 G N 2.487 111.352 108.800 0.109 0.000 2.268 275 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.240 275 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.240 275 G C -0.160 174.889 174.900 0.249 0.000 1.010 275 G CA 0.020 45.202 45.100 0.136 0.000 0.618 275 G HN 0.672 nan 8.290 nan 0.000 0.516 276 D N 0.887 121.433 120.400 0.244 0.000 2.472 276 D HA 0.389 5.026 4.640 -0.005 0.000 0.237 276 D C 1.058 177.467 176.300 0.182 0.000 1.141 276 D CA 0.239 54.371 54.000 0.220 0.000 0.875 276 D CB 0.625 41.527 40.800 0.170 0.000 1.192 276 D HN 0.347 nan 8.370 nan 0.000 0.450 277 L N 2.709 124.019 121.223 0.145 0.000 2.292 277 L HA 0.407 4.744 4.340 -0.005 0.000 0.284 277 L C 0.295 176.994 176.870 -0.286 0.000 1.065 277 L CA -0.533 54.265 54.840 -0.070 0.000 0.806 277 L CB 0.800 42.818 42.059 -0.069 0.000 1.175 277 L HN 0.167 nan 8.230 nan 0.000 0.431 278 I N 2.606 122.890 120.570 -0.476 0.000 2.441 278 I HA 0.395 4.562 4.170 -0.005 0.000 0.295 278 I C -0.811 174.728 176.117 -0.963 0.000 0.994 278 I CA -0.374 60.610 61.300 -0.526 0.000 1.144 278 I CB 1.768 39.647 38.000 -0.202 0.000 1.314 278 I HN 0.314 nan 8.210 nan 0.000 0.445 279 F N 5.032 124.603 119.950 -0.631 0.000 2.522 279 F HA 0.597 5.121 4.527 -0.006 0.000 0.324 279 F C -0.543 174.694 175.800 -0.939 0.000 1.077 279 F CA -0.615 57.069 58.000 -0.527 0.000 0.944 279 F CB 1.489 40.320 39.000 -0.282 0.000 1.175 279 F HN 0.107 nan 8.300 nan 0.000 0.468 280 F N 1.368 121.373 119.950 0.092 0.000 2.540 280 F HA 0.785 5.309 4.527 -0.005 0.000 0.317 280 F C -0.070 175.689 175.800 -0.067 0.000 1.104 280 F CA -0.965 57.041 58.000 0.010 0.000 0.913 280 F CB 1.793 40.816 39.000 0.039 0.000 1.170 280 F HN 0.550 nan 8.300 nan 0.000 0.450 281 A N 1.687 124.606 122.820 0.164 0.000 2.413 281 A HA 0.623 4.940 4.320 -0.005 0.000 0.307 281 A C -0.777 176.943 177.584 0.227 0.000 1.087 281 A CA -0.740 51.408 52.037 0.186 0.000 0.750 281 A CB 0.809 19.884 19.000 0.126 0.000 1.296 281 A HN 0.773 nan 8.150 nan 0.000 0.423 282 H N 0.403 119.646 119.070 0.288 0.000 2.895 282 H HA 0.049 4.603 4.556 -0.003 0.000 0.371 282 H C -0.036 175.346 175.328 0.090 0.000 1.219 282 H CA 2.286 58.397 56.048 0.105 0.000 1.431 282 H CB 0.519 30.262 29.762 -0.033 0.000 1.414 282 H HN 0.925 nan 8.280 nan 0.000 0.617 283 D N 1.715 122.237 120.400 0.204 0.000 2.737 283 D HA -0.213 4.424 4.640 -0.005 0.000 0.238 283 D C -0.287 176.084 176.300 0.118 0.000 1.157 283 D CA 0.811 54.886 54.000 0.125 0.000 0.694 283 D CB -0.868 39.988 40.800 0.094 0.000 1.021 283 D HN 0.618 nan 8.370 nan 0.000 0.420 284 Q N -1.393 118.485 119.800 0.129 0.000 2.475 284 Q HA -0.215 4.122 4.340 -0.005 0.000 0.280 284 Q C 1.246 177.328 176.000 0.136 0.000 1.234 284 Q CA 1.980 57.859 55.803 0.127 0.000 0.873 284 Q CB -2.177 26.620 28.738 0.098 0.000 1.256 284 Q HN 1.496 nan 8.270 nan 0.000 0.475 285 G N -0.841 108.049 108.800 0.150 0.000 2.176 285 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.253 285 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.253 285 G C 0.795 175.751 174.900 0.094 0.000 0.979 285 G CA 0.604 45.781 45.100 0.128 0.000 0.641 285 G HN 0.403 nan 8.290 nan 0.000 0.530 286 K N 0.222 120.679 120.400 0.096 0.000 2.352 286 K HA 0.310 4.627 4.320 -0.005 0.000 0.194 286 K C 1.901 178.545 176.600 0.073 0.000 1.038 286 K CA 0.535 56.865 56.287 0.072 0.000 1.023 286 K CB 0.544 33.082 32.500 0.063 0.000 0.840 286 K HN 0.384 nan 8.250 nan 0.000 0.519 287 G N 0.656 109.521 108.800 0.108 0.000 2.849 287 G HA2 0.140 4.097 3.960 -0.005 0.000 0.174 287 G HA3 0.140 4.097 3.960 -0.005 0.000 0.174 287 G C -0.516 174.466 174.900 0.136 0.000 1.370 287 G CA -0.527 44.642 45.100 0.116 0.000 1.040 287 G HN -0.012 nan 8.290 nan 0.000 0.582 288 S N -0.801 115.007 115.700 0.179 0.000 2.560 288 S HA 0.230 4.697 4.470 -0.005 0.000 0.284 288 S C 0.406 175.147 174.600 0.234 0.000 1.327 288 S CA -0.478 57.835 58.200 0.189 0.000 1.055 288 S CB 1.228 64.553 63.200 0.209 0.000 0.868 288 S HN 0.393 nan 8.310 nan 0.000 0.506 289 V N 3.912 123.919 119.914 0.154 0.000 2.585 289 V HA 0.104 4.221 4.120 -0.005 0.000 0.296 289 V C 0.881 177.093 176.094 0.197 0.000 1.035 289 V CA 0.486 62.872 62.300 0.144 0.000 1.084 289 V CB 0.237 32.109 31.823 0.082 0.000 0.953 289 V HN 1.119 nan 8.190 nan 0.000 0.483 290 H N 1.351 120.403 119.070 -0.030 0.000 3.367 290 H HA 0.465 5.020 4.556 -0.002 0.000 0.257 290 H C -0.001 175.178 175.328 -0.248 0.000 1.201 290 H CA -0.554 55.410 56.048 -0.140 0.000 1.102 290 H CB 0.329 29.882 29.762 -0.349 0.000 1.656 290 H HN 0.638 nan 8.280 nan 0.000 0.662 291 H N 0.196 119.232 119.070 -0.057 0.000 2.996 291 H HA 0.565 5.118 4.556 -0.006 0.000 0.368 291 H C -1.474 174.029 175.328 0.292 0.000 1.185 291 H CA -0.819 55.301 56.048 0.121 0.000 1.160 291 H CB 2.312 32.096 29.762 0.036 0.000 1.820 291 H HN 0.153 nan 8.280 nan 0.000 0.547 292 V N 0.924 121.076 119.914 0.396 0.000 2.841 292 V HA 0.877 4.994 4.120 -0.005 0.000 0.310 292 V C -1.130 175.091 176.094 0.212 0.000 1.090 292 V CA -0.170 62.199 62.300 0.114 0.000 0.930 292 V CB 1.656 33.467 31.823 -0.020 0.000 1.014 292 V HN 1.063 nan 8.190 nan 0.000 0.425 296 I N 2.543 122.801 120.570 -0.520 0.000 4.009 296 I HA 0.802 4.969 4.170 -0.005 0.000 0.331 296 I C 0.679 176.469 176.117 -0.545 0.000 1.462 296 I CA 0.271 61.337 61.300 -0.390 0.000 1.117 296 I CB 0.470 38.349 38.000 -0.203 0.000 1.091 296 I HN 0.970 nan 8.210 nan 0.000 0.410 297 G N 1.423 109.525 108.800 -1.163 0.000 2.781 297 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.683 297 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.683 297 G C -0.173 174.481 174.900 -0.411 0.000 1.390 297 G CA -0.259 44.403 45.100 -0.729 0.000 0.850 297 G HN 0.459 nan 8.290 nan 0.000 0.557 298 D N -1.021 119.306 120.400 -0.121 0.000 2.882 298 D HA -0.075 4.562 4.640 -0.005 0.000 0.229 298 D C 1.827 178.133 176.300 0.011 0.000 1.167 298 D CA 3.403 57.385 54.000 -0.031 0.000 0.759 298 D CB -1.380 39.386 40.800 -0.057 0.000 1.088 298 D HN 2.499 nan 8.370 nan 0.000 0.425 299 G N -1.301 107.576 108.800 0.129 0.000 2.179 299 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.260 299 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.260 299 G C 0.327 175.312 174.900 0.142 0.000 0.977 299 G CA 0.410 45.631 45.100 0.202 0.000 0.641 299 G HN 0.472 nan 8.290 nan 0.000 0.533 303 H N 2.428 121.540 119.070 0.070 0.000 3.003 303 H HA 0.458 5.011 4.556 -0.005 0.000 0.327 303 H C -1.869 173.268 175.328 -0.317 0.000 1.353 303 H CA -1.038 55.011 56.048 0.001 0.000 1.142 303 H CB 1.744 31.520 29.762 0.024 0.000 1.864 303 H HN 0.363 nan 8.280 nan 0.000 0.529 304 S N 1.990 117.495 115.700 -0.325 0.000 2.434 304 S HA 0.225 4.692 4.470 -0.005 0.000 0.318 304 S C -1.803 172.774 174.600 -0.040 0.000 1.062 304 S CA -1.604 56.446 58.200 -0.251 0.000 1.116 304 S CB 0.749 63.803 63.200 -0.244 0.000 0.977 304 S HN 0.599 nan 8.310 nan 0.000 0.480 305 P HA 0.141 nan 4.420 nan 0.000 0.218 305 P C -0.158 176.832 177.300 -0.517 0.000 1.147 305 P CA 0.470 63.214 63.100 -0.593 0.000 0.863 305 P CB 0.253 31.409 31.700 -0.907 0.000 0.812 306 R N -3.191 116.846 120.500 -0.771 0.000 2.765 306 R HA 0.632 4.969 4.340 -0.005 0.000 0.277 306 R C 0.421 176.149 176.300 -0.955 0.000 1.028 306 R CA -0.322 55.105 56.100 -1.122 0.000 0.860 306 R CB -0.289 29.728 30.300 -0.471 0.000 1.270 306 R HN -0.224 nan 8.270 nan 0.000 0.484 307 A N 0.751 123.163 122.820 -0.680 0.000 2.024 307 A HA -0.153 4.164 4.320 -0.005 0.000 0.220 307 A C 1.353 178.899 177.584 -0.063 0.000 1.164 307 A CA 1.873 53.835 52.037 -0.124 0.000 0.643 307 A CB -0.605 18.411 19.000 0.026 0.000 0.806 307 A HN 0.773 nan 8.150 nan 0.000 0.451 308 E N -0.492 119.639 120.200 -0.115 0.000 2.418 308 E HA 0.000 4.347 4.350 -0.005 0.000 0.197 308 E C 1.119 177.692 176.600 -0.044 0.000 1.026 308 E CA 0.575 56.938 56.400 -0.061 0.000 0.862 308 E CB 0.094 29.756 29.700 -0.064 0.000 0.799 308 E HN 0.542 nan 8.360 nan 0.000 0.518 309 R N -1.262 119.200 120.500 -0.062 0.000 3.045 309 R HA 0.619 4.956 4.340 -0.005 0.000 0.245 309 R C -0.448 175.861 176.300 0.016 0.000 1.333 309 R CA -0.749 55.330 56.100 -0.034 0.000 1.036 309 R CB 1.821 32.079 30.300 -0.069 0.000 1.340 309 R HN -0.153 nan 8.270 nan 0.000 0.488 310 S N -0.288 115.421 115.700 0.015 0.000 2.704 310 S HA 0.337 4.804 4.470 -0.005 0.000 0.296 310 S C -0.647 173.954 174.600 0.001 0.000 1.138 310 S CA -0.785 57.442 58.200 0.045 0.000 0.875 310 S CB 2.050 65.282 63.200 0.054 0.000 1.151 310 S HN 0.276 nan 8.310 nan 0.000 0.500 311 V N 2.687 122.592 119.914 -0.014 0.000 2.584 311 V HA 0.101 4.218 4.120 -0.005 0.000 0.303 311 V C 0.435 176.527 176.094 -0.003 0.000 1.035 311 V CA 0.971 63.207 62.300 -0.106 0.000 1.172 311 V CB -0.854 30.885 31.823 -0.140 0.000 0.896 311 V HN 0.932 nan 8.190 nan 0.000 0.486 312 E N 4.980 125.201 120.200 0.035 0.000 2.430 312 E HA 0.671 5.018 4.350 -0.005 0.000 0.279 312 E C -1.546 175.095 176.600 0.069 0.000 1.003 312 E CA -1.092 55.348 56.400 0.066 0.000 0.801 312 E CB 2.043 31.786 29.700 0.073 0.000 1.313 312 E HN 0.405 nan 8.360 nan 0.000 0.459 313 I N 2.345 122.921 120.570 0.010 0.000 2.378 313 I HA 0.491 4.658 4.170 -0.005 0.000 0.291 313 I C -0.243 175.820 176.117 -0.089 0.000 0.992 313 I CA -0.811 60.459 61.300 -0.051 0.000 1.154 313 I CB 1.270 39.249 38.000 -0.034 0.000 1.315 313 I HN 0.530 nan 8.210 nan 0.000 0.448 314 I N 4.198 124.661 120.570 -0.178 0.000 3.074 314 I HA 0.714 4.881 4.170 -0.005 0.000 0.310 314 I C -2.867 173.148 176.117 -0.170 0.000 1.153 314 I CA -2.658 58.538 61.300 -0.174 0.000 0.993 314 I CB 2.030 39.896 38.000 -0.223 0.000 1.237 314 I HN 0.159 nan 8.210 nan 0.000 0.443 315 P HA 0.149 nan 4.420 nan 0.000 0.274 315 P C 0.394 177.651 177.300 -0.072 0.000 1.231 315 P CA -0.421 62.642 63.100 -0.061 0.000 0.790 315 P CB 0.834 32.519 31.700 -0.026 0.000 0.951 316 L N 2.602 123.839 121.223 0.023 0.000 2.083 316 L HA -0.079 4.258 4.340 -0.005 0.000 0.209 316 L C 0.938 177.865 176.870 0.094 0.000 1.083 316 L CA 1.818 56.714 54.840 0.093 0.000 0.752 316 L CB -1.241 40.920 42.059 0.170 0.000 0.899 316 L HN 0.285 nan 8.230 nan 0.000 0.433 317 N N 0.201 118.937 118.700 0.059 0.000 3.210 317 N HA 0.021 4.758 4.740 -0.005 0.000 0.314 317 N C -1.019 174.524 175.510 0.055 0.000 1.291 317 N CA 0.169 53.255 53.050 0.059 0.000 1.202 317 N CB -0.543 37.965 38.487 0.035 0.000 1.475 317 N HN 0.228 nan 8.380 nan 0.000 0.554 318 T N 1.868 116.466 114.554 0.073 0.000 2.794 318 T HA 0.372 4.719 4.350 -0.005 0.000 0.280 318 T C -2.556 172.244 174.700 0.165 0.000 0.987 318 T CA -1.424 60.731 62.100 0.092 0.000 0.993 318 T CB 1.618 70.511 68.868 0.042 0.000 0.939 318 T HN 0.146 nan 8.240 nan 0.000 0.449 319 P HA 0.152 nan 4.420 nan 0.000 0.261 319 P C 1.075 178.429 177.300 0.090 0.000 1.173 319 P CA 1.212 64.369 63.100 0.094 0.000 0.760 319 P CB 0.279 32.016 31.700 0.062 0.000 0.783 320 G N 2.457 111.287 108.800 0.050 0.000 3.400 320 G HA2 -0.376 3.581 3.960 -0.005 0.000 0.209 320 G HA3 -0.376 3.581 3.960 -0.005 0.000 0.209 320 G C 0.979 175.840 174.900 -0.064 0.000 1.411 320 G CA 0.090 45.159 45.100 -0.051 0.000 0.917 320 G HN 0.448 nan 8.290 nan 0.000 0.570 321 Y N 0.579 120.844 120.300 -0.058 0.000 2.145 321 Y HA 0.127 4.676 4.550 -0.003 0.000 0.286 321 Y C 2.873 178.891 175.900 0.197 0.000 1.145 321 Y CA 1.751 59.745 58.100 -0.177 0.000 1.148 321 Y CB -0.423 37.776 38.460 -0.435 0.000 0.981 321 Y HN 0.375 nan 8.280 nan 0.000 0.507 322 I N 0.647 121.418 120.570 0.335 0.000 2.361 322 I HA -0.229 3.938 4.170 -0.005 0.000 0.251 322 I C 1.696 177.986 176.117 0.289 0.000 1.133 322 I CA 1.528 63.019 61.300 0.319 0.000 1.413 322 I CB -0.392 37.717 38.000 0.182 0.000 1.073 322 I HN 0.114 nan 8.210 nan 0.000 0.424 323 E N 0.191 120.523 120.200 0.220 0.000 2.274 323 E HA -0.121 4.225 4.350 -0.005 0.000 0.194 323 E C 1.719 178.457 176.600 0.230 0.000 0.996 323 E CA 0.860 57.370 56.400 0.184 0.000 0.840 323 E CB -0.106 29.668 29.700 0.125 0.000 0.772 323 E HN 0.540 nan 8.360 nan 0.000 0.491 324 E N -0.491 119.895 120.200 0.310 0.000 2.481 324 E HA -0.002 4.345 4.350 -0.005 0.000 0.198 324 E C -0.509 176.335 176.600 0.407 0.000 1.027 324 E CA -0.372 56.230 56.400 0.336 0.000 0.900 324 E CB 0.163 30.056 29.700 0.322 0.000 0.993 324 E HN 0.263 nan 8.360 nan 0.000 0.482 325 Y N 1.452 121.946 120.300 0.323 0.000 2.865 325 Y HA -0.103 4.444 4.550 -0.006 0.000 0.338 325 Y C 0.589 176.496 175.900 0.012 0.000 1.269 325 Y CA 0.490 58.643 58.100 0.088 0.000 1.585 325 Y CB 0.422 38.939 38.460 0.095 0.000 1.224 325 Y HN -0.047 nan 8.280 nan 0.000 0.554 326 A N 4.911 127.387 122.820 -0.573 0.000 2.594 326 A HA 0.622 4.939 4.320 -0.005 0.000 0.292 326 A C 0.641 177.986 177.584 -0.398 0.000 1.026 326 A CA 0.317 52.171 52.037 -0.305 0.000 0.983 326 A CB -0.586 18.341 19.000 -0.123 0.000 1.233 326 A HN 1.678 nan 8.150 nan 0.000 0.519 327 G N -1.314 106.995 108.800 -0.819 0.000 2.525 327 G HA2 0.520 4.477 3.960 -0.005 0.000 0.685 327 G HA3 0.520 4.477 3.960 -0.005 0.000 0.685 327 G C -0.453 174.285 174.900 -0.269 0.000 1.290 327 G CA -0.385 44.476 45.100 -0.399 0.000 0.915 327 G HN 1.911 nan 8.290 nan 0.000 0.548 328 A N -0.059 122.761 122.820 -0.001 0.000 2.515 328 A HA 0.953 5.270 4.320 -0.005 0.000 0.298 328 A C -0.384 177.289 177.584 0.148 0.000 1.059 328 A CA -0.578 51.526 52.037 0.113 0.000 0.698 328 A CB 1.861 20.909 19.000 0.079 0.000 1.289 328 A HN 0.940 nan 8.150 nan 0.000 0.404 329 R N 0.712 121.361 120.500 0.249 0.000 2.686 329 R HA 0.537 4.874 4.340 -0.005 0.000 0.286 329 R C -0.824 175.537 176.300 0.102 0.000 0.969 329 R CA -0.682 55.494 56.100 0.126 0.000 0.898 329 R CB 2.322 32.735 30.300 0.189 0.000 1.183 329 R HN 0.843 nan 8.270 nan 0.000 0.456 330 R N 1.700 122.171 120.500 -0.049 0.000 2.445 330 R HA 0.302 4.639 4.340 -0.005 0.000 0.308 330 R C -0.380 175.839 176.300 -0.135 0.000 0.961 330 R CA -0.113 55.991 56.100 0.008 0.000 0.862 330 R CB 0.769 31.083 30.300 0.024 0.000 1.144 330 R HN 0.630 nan 8.270 nan 0.000 0.447 331 Y N 2.778 123.077 120.300 -0.002 0.000 2.426 331 Y HA 0.243 4.790 4.550 -0.005 0.000 0.249 331 Y C 0.120 176.064 175.900 0.073 0.000 1.103 331 Y CA -0.193 57.876 58.100 -0.050 0.000 1.256 331 Y CB 0.894 39.143 38.460 -0.351 0.000 1.208 331 Y HN 0.305 nan 8.280 nan 0.000 0.519 332 L N 3.277 124.652 121.223 0.255 0.000 2.349 332 L HA 0.229 4.566 4.340 -0.005 0.000 0.275 332 L C -1.601 175.330 176.870 0.102 0.000 1.115 332 L CA -1.931 53.023 54.840 0.190 0.000 0.820 332 L CB 0.252 42.408 42.059 0.162 0.000 1.135 332 L HN 0.009 nan 8.230 nan 0.000 0.445 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 63.128 63.100 0.047 0.000 0.800 333 P CB 0.000 31.725 31.700 0.042 0.000 0.726