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 2xzb_1_B DATA FIRST_RESID 32 DATA SEQUENCE RTLSRWVWIS LYYVAFYVVM SGIFALCIYV LMRTIDPYTP DYQDQLKSPG DATA SEQUENCE VTLRPDVXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXQEGSINc DATA SEQUENCE TSEKYFFQES FLAPNHTKFS cKFXXXXXXX XXXXXXXXXX XXXGKPCFII DATA SEQUENCE KMNRIVKFLP GNSXXXXXXX XXXXXXXDGP PLXXXXXXXX XXYSLHYFPY DATA SEQUENCE YGKKAQPHYS NPXXXXKLLN VPRNRDVVIV CKILAEHVSF DNPHDPYEGK DATA SEQUENCE VEFKLKIQK 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.374 176.300 0.123 0.000 0.893 32 R CA 0.000 56.192 56.100 0.153 0.000 0.921 32 R CB 0.000 30.398 30.300 0.163 0.000 0.687 33 T N 0.163 114.836 114.554 0.198 0.000 2.633 33 T HA 0.825 5.174 4.350 -0.000 0.000 0.262 33 T C -0.486 174.499 174.700 0.475 0.000 0.920 33 T CA -0.898 61.310 62.100 0.181 0.000 1.062 33 T CB 1.380 70.217 68.868 -0.052 0.000 1.390 33 T HN 0.235 nan 8.240 nan 0.000 0.549 34 L N -0.034 121.392 121.223 0.338 0.000 2.549 34 L HA 0.474 4.814 4.340 -0.000 0.000 0.259 34 L C -0.100 176.920 176.870 0.250 0.000 0.934 34 L CA -1.104 53.925 54.840 0.315 0.000 0.865 34 L CB 2.349 44.510 42.059 0.169 0.000 1.352 34 L HN 0.957 nan 8.230 nan 0.000 0.410 35 S N 0.564 116.412 115.700 0.247 0.000 3.445 35 S HA -0.203 4.267 4.470 -0.000 0.000 0.319 35 S C 0.992 175.776 174.600 0.308 0.000 1.209 35 S CA 1.724 60.055 58.200 0.218 0.000 0.934 35 S CB -0.767 62.524 63.200 0.152 0.000 0.999 35 S HN 0.808 nan 8.310 nan 0.000 0.582 36 R N -2.521 118.200 120.500 0.368 0.000 2.612 36 R HA 0.146 4.486 4.340 -0.000 0.000 0.260 36 R C 1.217 177.737 176.300 0.368 0.000 0.943 36 R CA 0.142 56.493 56.100 0.418 0.000 1.036 36 R CB -0.091 30.304 30.300 0.158 0.000 1.520 36 R HN 0.434 nan 8.270 nan 0.000 0.563 37 W N 1.300 122.683 121.300 0.138 0.000 2.331 37 W HA -0.174 4.485 4.660 -0.000 0.000 0.291 37 W C 1.831 178.395 176.519 0.075 0.000 1.214 37 W CA 1.071 58.467 57.345 0.085 0.000 1.228 37 W CB -0.349 29.135 29.460 0.039 0.000 1.135 37 W HN -0.171 nan 8.180 nan 0.000 0.537 38 V N -1.360 118.711 119.914 0.261 0.000 2.594 38 V HA -0.284 3.836 4.120 -0.000 0.000 0.253 38 V C 1.428 177.497 176.094 -0.043 0.000 1.069 38 V CA 1.519 63.846 62.300 0.045 0.000 1.082 38 V CB -0.942 30.820 31.823 -0.100 0.000 0.680 38 V HN 0.259 nan 8.190 nan 0.000 0.469 39 W N -1.326 120.020 121.300 0.077 0.000 2.770 39 W HA 0.135 4.795 4.660 -0.000 0.000 0.256 39 W C 1.940 178.488 176.519 0.048 0.000 1.291 39 W CA -0.016 57.353 57.345 0.041 0.000 1.396 39 W CB -0.163 29.288 29.460 -0.016 0.000 1.114 39 W HN 0.190 nan 8.180 nan 0.000 0.637 40 I N -0.879 119.827 120.570 0.226 0.000 2.364 40 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 40 I C 2.660 178.925 176.117 0.247 0.000 1.082 40 I CA 1.450 62.857 61.300 0.178 0.000 1.401 40 I CB -1.245 36.718 38.000 -0.062 0.000 1.126 40 I HN -0.172 nan 8.210 nan 0.000 0.429 41 S N 0.568 116.371 115.700 0.172 0.000 2.359 41 S HA -0.233 4.237 4.470 -0.000 0.000 0.223 41 S C 2.214 176.920 174.600 0.177 0.000 1.039 41 S CA 1.752 60.041 58.200 0.149 0.000 1.042 41 S CB -0.608 62.673 63.200 0.134 0.000 0.915 41 S HN 0.396 nan 8.310 nan 0.000 0.439 42 L N -0.255 121.052 121.223 0.141 0.000 2.131 42 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 42 L C 2.321 179.300 176.870 0.183 0.000 1.092 42 L CA 1.855 56.759 54.840 0.106 0.000 0.759 42 L CB -0.511 41.551 42.059 0.006 0.000 0.903 42 L HN 0.519 nan 8.230 nan 0.000 0.435 43 Y N -0.041 120.340 120.300 0.135 0.000 2.036 43 Y HA -0.363 4.187 4.550 -0.000 0.000 0.273 43 Y C 2.389 178.367 175.900 0.130 0.000 1.135 43 Y CA 2.084 60.254 58.100 0.118 0.000 1.106 43 Y CB -0.944 37.586 38.460 0.117 0.000 0.976 43 Y HN 0.115 nan 8.280 nan 0.000 0.483 44 Y N -0.510 119.748 120.300 -0.071 0.000 2.165 44 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 44 Y C 2.677 178.549 175.900 -0.048 0.000 1.155 44 Y CA 1.506 59.495 58.100 -0.184 0.000 1.164 44 Y CB -1.355 36.976 38.460 -0.214 0.000 0.978 44 Y HN 0.001 nan 8.280 nan 0.000 0.513 45 V N -0.129 119.896 119.914 0.185 0.000 2.250 45 V HA -0.348 3.772 4.120 -0.000 0.000 0.253 45 V C 1.735 177.876 176.094 0.077 0.000 1.065 45 V CA 2.027 64.404 62.300 0.128 0.000 1.039 45 V CB -1.241 30.640 31.823 0.097 0.000 0.647 45 V HN 0.436 nan 8.190 nan 0.000 0.446 46 A N -2.685 120.156 122.820 0.035 0.000 3.213 46 A HA 0.562 4.882 4.320 -0.000 0.000 0.308 46 A C 0.522 178.089 177.584 -0.028 0.000 1.177 46 A CA -0.231 51.811 52.037 0.007 0.000 1.010 46 A CB 0.108 19.116 19.000 0.014 0.000 1.092 46 A HN 0.505 nan 8.150 nan 0.000 0.583 47 F N -1.595 118.202 119.950 -0.254 0.000 1.975 47 F HA 0.215 4.741 4.527 -0.000 0.000 0.259 47 F C 0.975 176.699 175.800 -0.127 0.000 1.011 47 F CA 0.376 58.157 58.000 -0.364 0.000 1.196 47 F CB 0.070 38.541 39.000 -0.881 0.000 1.427 47 F HN 0.169 nan 8.300 nan 0.000 0.669 48 Y N 1.572 121.626 120.300 -0.410 0.000 2.333 48 Y HA -0.100 4.450 4.550 -0.000 0.000 0.290 48 Y C 2.564 178.336 175.900 -0.213 0.000 1.144 48 Y CA 1.256 59.144 58.100 -0.353 0.000 1.228 48 Y CB -1.206 37.223 38.460 -0.052 0.000 0.985 48 Y HN 0.001 nan 8.280 nan 0.000 0.542 49 V N -0.934 118.999 119.914 0.031 0.000 2.220 49 V HA -0.299 3.820 4.120 -0.000 0.000 0.246 49 V C 2.408 178.479 176.094 -0.038 0.000 1.049 49 V CA 1.850 64.155 62.300 0.009 0.000 1.003 49 V CB -1.212 30.622 31.823 0.018 0.000 0.634 49 V HN 0.166 nan 8.190 nan 0.000 0.444 50 V N -0.355 119.516 119.914 -0.072 0.000 2.527 50 V HA -0.331 3.789 4.120 -0.000 0.000 0.255 50 V C 2.375 178.408 176.094 -0.102 0.000 1.081 50 V CA 1.984 64.238 62.300 -0.076 0.000 1.092 50 V CB -0.649 31.134 31.823 -0.066 0.000 0.673 50 V HN 0.438 nan 8.190 nan 0.000 0.470 51 M N 0.094 119.584 119.600 -0.184 0.000 2.325 51 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 51 M C 2.604 178.878 176.300 -0.043 0.000 1.094 51 M CA 1.810 57.010 55.300 -0.167 0.000 1.161 51 M CB -1.288 31.115 32.600 -0.328 0.000 1.358 51 M HN 0.615 nan 8.290 nan 0.000 0.446 52 S N 0.582 116.261 115.700 -0.035 0.000 2.359 52 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 52 S C 2.138 176.799 174.600 0.100 0.000 1.035 52 S CA 1.578 59.816 58.200 0.063 0.000 1.018 52 S CB -1.574 61.646 63.200 0.032 0.000 0.876 52 S HN 0.497 nan 8.310 nan 0.000 0.448 53 G N 1.491 110.311 108.800 0.033 0.000 2.450 53 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.220 53 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.220 53 G C 1.409 176.320 174.900 0.018 0.000 1.130 53 G CA 1.060 46.169 45.100 0.015 0.000 0.760 53 G HN 0.589 nan 8.290 nan 0.000 0.557 54 I N -0.892 119.698 120.570 0.033 0.000 2.400 54 I HA 0.067 4.236 4.170 -0.000 0.000 0.248 54 I C 2.308 178.472 176.117 0.077 0.000 1.109 54 I CA 0.272 61.594 61.300 0.038 0.000 1.425 54 I CB -0.153 37.863 38.000 0.027 0.000 1.094 54 I HN 0.173 nan 8.210 nan 0.000 0.425 55 F N 2.198 122.127 119.950 -0.035 0.000 2.069 55 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 55 F C 2.463 178.265 175.800 0.002 0.000 1.113 55 F CA 1.613 59.598 58.000 -0.024 0.000 1.214 55 F CB -0.560 38.414 39.000 -0.042 0.000 0.978 55 F HN 0.009 nan 8.300 nan 0.000 0.474 56 A N 0.995 123.749 122.820 -0.111 0.000 1.908 56 A HA -0.207 4.112 4.320 -0.000 0.000 0.218 56 A C 2.358 179.895 177.584 -0.079 0.000 1.181 56 A CA 1.753 53.702 52.037 -0.146 0.000 0.627 56 A CB -1.464 17.544 19.000 0.013 0.000 0.818 56 A HN 0.655 nan 8.150 nan 0.000 0.445 57 L N -0.606 120.591 121.223 -0.044 0.000 2.051 57 L HA -0.293 4.047 4.340 -0.000 0.000 0.214 57 L C 2.292 179.146 176.870 -0.027 0.000 1.076 57 L CA 2.468 57.291 54.840 -0.029 0.000 0.758 57 L CB -0.349 41.698 42.059 -0.019 0.000 0.890 57 L HN 0.494 nan 8.230 nan 0.000 0.433 58 C N -1.000 118.254 119.300 -0.076 0.000 2.504 58 C HA 0.096 4.556 4.460 -0.000 0.000 0.279 58 C C 2.468 177.381 174.990 -0.127 0.000 1.358 58 C CA -0.260 58.710 59.018 -0.079 0.000 1.747 58 C CB -0.525 27.178 27.740 -0.061 0.000 2.037 58 C HN 0.554 nan 8.230 nan 0.000 0.503 59 I N 0.182 120.606 120.570 -0.243 0.000 2.179 59 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 59 I C 2.223 178.258 176.117 -0.137 0.000 1.088 59 I CA 1.867 63.019 61.300 -0.246 0.000 1.357 59 I CB -0.537 37.236 38.000 -0.378 0.000 1.051 59 I HN 0.299 nan 8.210 nan 0.000 0.409 60 Y N 0.001 120.206 120.300 -0.159 0.000 2.293 60 Y HA -0.211 4.339 4.550 -0.001 0.000 0.291 60 Y C 2.480 178.327 175.900 -0.087 0.000 1.137 60 Y CA 1.703 59.738 58.100 -0.109 0.000 1.202 60 Y CB -0.252 38.153 38.460 -0.092 0.000 0.990 60 Y HN 0.161 nan 8.280 nan 0.000 0.537 61 V N -0.833 119.118 119.914 0.062 0.000 2.307 61 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 61 V C 2.195 178.272 176.094 -0.029 0.000 1.045 61 V CA 1.717 64.027 62.300 0.017 0.000 1.024 61 V CB -1.104 30.722 31.823 0.005 0.000 0.651 61 V HN 0.380 nan 8.190 nan 0.000 0.449 62 L N 0.125 121.316 121.223 -0.054 0.000 1.997 62 L HA -0.183 4.156 4.340 -0.000 0.000 0.216 62 L C 2.532 179.345 176.870 -0.095 0.000 1.074 62 L CA 3.024 57.821 54.840 -0.071 0.000 0.763 62 L CB -0.859 41.151 42.059 -0.081 0.000 0.890 62 L HN 0.287 nan 8.230 nan 0.000 0.434 63 M N -0.409 119.108 119.600 -0.138 0.000 2.144 63 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 63 M C 2.440 178.653 176.300 -0.145 0.000 1.067 63 M CA 1.727 56.919 55.300 -0.180 0.000 1.095 63 M CB -1.294 31.122 32.600 -0.308 0.000 1.365 63 M HN 0.377 nan 8.290 nan 0.000 0.406 64 R N -0.076 120.362 120.500 -0.103 0.000 2.091 64 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 64 R C 1.556 177.814 176.300 -0.070 0.000 1.136 64 R CA 1.841 57.901 56.100 -0.067 0.000 0.959 64 R CB -0.854 29.434 30.300 -0.020 0.000 0.856 64 R HN 0.542 nan 8.270 nan 0.000 0.437 65 T N -1.165 113.348 114.554 -0.069 0.000 3.406 65 T HA 0.345 4.694 4.350 -0.000 0.000 0.244 65 T C 0.410 175.057 174.700 -0.088 0.000 0.949 65 T CA -0.023 62.037 62.100 -0.068 0.000 0.926 65 T CB -0.549 68.285 68.868 -0.056 0.000 1.089 65 T HN -0.015 nan 8.240 nan 0.000 0.604 66 I N 0.701 121.208 120.570 -0.104 0.000 2.608 66 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 66 I C -0.675 175.360 176.117 -0.136 0.000 1.049 66 I CA -1.299 59.929 61.300 -0.121 0.000 1.063 66 I CB 2.034 39.959 38.000 -0.126 0.000 1.248 66 I HN 0.020 nan 8.210 nan 0.000 0.424 67 D N 6.334 126.652 120.400 -0.136 0.000 2.423 67 D HA 0.071 4.710 4.640 -0.000 0.000 0.238 67 D C -1.458 174.674 176.300 -0.280 0.000 1.142 67 D CA -1.150 52.749 54.000 -0.168 0.000 0.884 67 D CB 0.817 41.571 40.800 -0.077 0.000 1.199 67 D HN 0.299 nan 8.370 nan 0.000 0.438 68 P HA -0.074 nan 4.420 nan 0.000 0.225 68 P C 0.514 177.521 177.300 -0.490 0.000 1.156 68 P CA 1.115 63.849 63.100 -0.611 0.000 0.787 68 P CB 0.095 31.232 31.700 -0.938 0.000 0.802 69 Y N 0.030 120.301 120.300 -0.048 0.000 2.507 69 Y HA 0.256 4.806 4.550 -0.000 0.000 0.263 69 Y C 0.864 176.693 175.900 -0.119 0.000 1.093 69 Y CA 0.289 58.362 58.100 -0.045 0.000 1.285 69 Y CB -0.538 37.934 38.460 0.021 0.000 1.115 69 Y HN -0.061 nan 8.280 nan 0.000 0.533 70 T N -1.139 113.393 114.554 -0.036 0.000 3.172 70 T HA 0.409 4.759 4.350 -0.000 0.000 0.320 70 T C -3.205 171.422 174.700 -0.121 0.000 1.085 70 T CA -1.950 60.075 62.100 -0.124 0.000 1.052 70 T CB 2.701 71.443 68.868 -0.210 0.000 1.107 70 T HN -0.267 nan 8.240 nan 0.000 0.458 71 P HA 0.233 nan 4.420 nan 0.000 0.272 71 P C 0.284 177.501 177.300 -0.139 0.000 1.230 71 P CA -0.059 62.980 63.100 -0.101 0.000 0.788 71 P CB 0.941 32.605 31.700 -0.059 0.000 0.949 72 D N -0.006 120.282 120.400 -0.187 0.000 2.178 72 D HA -0.117 4.522 4.640 -0.000 0.000 0.202 72 D C -0.324 175.681 176.300 -0.493 0.000 0.974 72 D CA 1.224 55.007 54.000 -0.362 0.000 0.841 72 D CB -0.094 40.424 40.800 -0.470 0.000 0.953 72 D HN 0.314 nan 8.370 nan 0.000 0.478 73 Y N 0.663 120.933 120.300 -0.050 0.000 2.338 73 Y HA 0.346 4.895 4.550 -0.001 0.000 0.328 73 Y C 0.739 176.609 175.900 -0.051 0.000 0.965 73 Y CA -0.726 57.347 58.100 -0.046 0.000 1.208 73 Y CB 1.634 40.070 38.460 -0.040 0.000 1.132 73 Y HN -0.143 nan 8.280 nan 0.000 0.469 74 Q N 0.967 120.822 119.800 0.092 0.000 2.311 74 Q HA -0.117 4.223 4.340 -0.000 0.000 0.203 74 Q C 0.682 176.698 176.000 0.026 0.000 0.954 74 Q CA 0.963 56.785 55.803 0.032 0.000 0.885 74 Q CB 0.298 29.038 28.738 0.004 0.000 0.963 74 Q HN 0.766 nan 8.270 nan 0.000 0.471 75 D N 1.295 121.730 120.400 0.058 0.000 2.190 75 D HA -0.196 4.444 4.640 -0.000 0.000 0.200 75 D C 1.762 178.044 176.300 -0.030 0.000 0.992 75 D CA 1.222 55.228 54.000 0.010 0.000 0.854 75 D CB -0.030 40.766 40.800 -0.006 0.000 0.936 75 D HN 0.386 nan 8.370 nan 0.000 0.462 76 Q N -0.185 119.598 119.800 -0.029 0.000 2.050 76 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 76 Q C 2.064 178.032 176.000 -0.053 0.000 0.980 76 Q CA 0.614 56.389 55.803 -0.046 0.000 0.840 76 Q CB -0.134 28.583 28.738 -0.035 0.000 0.898 76 Q HN 0.176 nan 8.270 nan 0.000 0.424 77 L N 1.739 122.928 121.223 -0.058 0.000 2.610 77 L HA -0.100 4.239 4.340 -0.000 0.000 0.232 77 L C 1.929 178.714 176.870 -0.142 0.000 1.149 77 L CA 0.878 55.663 54.840 -0.092 0.000 0.872 77 L CB -0.353 41.653 42.059 -0.090 0.000 0.992 77 L HN 0.081 nan 8.230 nan 0.000 0.447 78 K N -0.780 119.555 120.400 -0.109 0.000 2.032 78 K HA -0.142 4.178 4.320 -0.000 0.000 0.218 78 K C 0.657 177.138 176.600 -0.198 0.000 1.054 78 K CA 1.620 57.840 56.287 -0.112 0.000 0.941 78 K CB -1.544 30.924 32.500 -0.053 0.000 0.720 78 K HN 0.378 nan 8.250 nan 0.000 0.449 79 S N 2.883 118.476 115.700 -0.178 0.000 2.541 79 S HA 0.438 4.907 4.470 -0.000 0.000 0.283 79 S C -2.497 171.933 174.600 -0.283 0.000 1.196 79 S CA -1.336 56.723 58.200 -0.235 0.000 1.062 79 S CB 1.875 64.975 63.200 -0.166 0.000 1.009 79 S HN 0.142 nan 8.310 nan 0.000 0.502 80 P HA 0.313 nan 4.420 nan 0.000 0.274 80 P C -0.029 177.167 177.300 -0.173 0.000 1.231 80 P CA -0.185 62.735 63.100 -0.301 0.000 0.790 80 P CB 0.516 31.992 31.700 -0.373 0.000 0.951 81 G N 0.507 109.246 108.800 -0.103 0.000 2.462 81 G HA2 0.560 4.520 3.960 -0.000 0.000 0.319 81 G HA3 0.560 4.520 3.960 -0.000 0.000 0.319 81 G C -0.757 174.140 174.900 -0.004 0.000 1.171 81 G CA -0.600 44.487 45.100 -0.021 0.000 0.920 81 G HN 0.441 nan 8.290 nan 0.000 0.499 82 V N -0.940 119.012 119.914 0.063 0.000 2.495 82 V HA 0.897 5.017 4.120 -0.000 0.000 0.298 82 V C -0.013 176.171 176.094 0.149 0.000 1.031 82 V CA -0.215 62.135 62.300 0.082 0.000 0.871 82 V CB 0.951 32.838 31.823 0.107 0.000 0.988 82 V HN 1.105 nan 8.190 nan 0.000 0.432 83 T N 2.756 117.396 114.554 0.144 0.000 2.916 83 T HA 0.886 5.236 4.350 -0.000 0.000 0.292 83 T C -0.975 173.846 174.700 0.202 0.000 1.055 83 T CA -0.765 61.452 62.100 0.196 0.000 1.009 83 T CB 1.906 70.851 68.868 0.129 0.000 1.118 83 T HN 0.653 nan 8.240 nan 0.000 0.497 84 L N 1.094 122.467 121.223 0.249 0.000 2.303 84 L HA 0.635 4.975 4.340 -0.000 0.000 0.256 84 L C 1.794 178.756 176.870 0.153 0.000 1.034 84 L CA -1.067 53.916 54.840 0.237 0.000 0.832 84 L CB 1.569 43.838 42.059 0.350 0.000 1.403 84 L HN 0.822 nan 8.230 nan 0.000 0.419 85 R N 1.391 121.972 120.500 0.133 0.000 2.070 85 R HA 0.014 4.354 4.340 -0.000 0.000 0.233 85 R C -1.469 174.856 176.300 0.042 0.000 1.137 85 R CA 0.755 56.903 56.100 0.080 0.000 0.945 85 R CB -1.348 29.002 30.300 0.083 0.000 0.845 85 R HN 0.575 nan 8.270 nan 0.000 0.430 86 P HA -0.002 nan 4.420 nan 0.000 0.262 86 P C -1.165 176.059 177.300 -0.128 0.000 1.199 86 P CA 0.155 63.229 63.100 -0.043 0.000 0.763 86 P CB 0.144 31.809 31.700 -0.059 0.000 0.790 87 D N 3.370 123.713 120.400 -0.095 0.000 2.434 87 D HA 0.041 4.681 4.640 -0.000 0.000 0.252 87 D C 0.211 176.400 176.300 -0.186 0.000 1.185 87 D CA -0.056 53.881 54.000 -0.105 0.000 0.886 87 D CB 0.455 41.218 40.800 -0.061 0.000 1.148 87 D HN -0.003 nan 8.370 nan 0.000 0.483 126 E N 0.766 120.937 120.200 -0.048 0.000 2.238 126 E HA 0.767 5.117 4.350 -0.000 0.000 0.267 126 E C 0.405 177.015 176.600 0.016 0.000 0.887 126 E CA 0.789 57.179 56.400 -0.018 0.000 0.769 126 E CB 1.624 31.306 29.700 -0.029 0.000 1.187 126 E HN 0.663 nan 8.360 nan 0.000 0.416 127 G N 2.584 111.420 108.800 0.061 0.000 2.512 127 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.254 127 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.254 127 G C 0.252 175.261 174.900 0.181 0.000 1.199 127 G CA 0.275 45.463 45.100 0.147 0.000 0.941 127 G HN 1.747 nan 8.290 nan 0.000 0.569 128 S N -2.803 113.099 115.700 0.335 0.000 3.849 128 S HA 0.017 4.486 4.470 -0.000 0.000 0.654 128 S C -0.438 174.265 174.600 0.170 0.000 1.808 128 S CA 1.521 59.895 58.200 0.291 0.000 1.951 128 S CB -0.789 62.528 63.200 0.195 0.000 0.330 128 S HN 2.452 nan 8.310 nan 0.000 1.627 129 I N 2.171 122.795 120.570 0.090 0.000 2.730 129 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 129 I C -0.738 175.343 176.117 -0.059 0.000 1.089 129 I CA -0.692 60.588 61.300 -0.033 0.000 1.041 129 I CB 1.898 39.830 38.000 -0.113 0.000 1.235 129 I HN 0.697 nan 8.210 nan 0.000 0.423 130 N N 4.834 123.477 118.700 -0.096 0.000 2.529 130 N HA 0.543 5.283 4.740 -0.000 0.000 0.278 130 N C -1.038 174.363 175.510 -0.182 0.000 1.146 130 N CA -0.183 52.802 53.050 -0.107 0.000 0.980 130 N CB 0.946 39.375 38.487 -0.096 0.000 1.124 130 N HN 0.579 nan 8.380 nan 0.000 0.458 131 c N -0.819 117.640 118.600 -0.236 0.000 3.318 131 c HA 0.736 5.305 4.570 -0.000 0.000 0.329 131 c C 0.503 174.333 174.090 -0.434 0.000 1.449 131 c CA -0.585 55.485 56.329 -0.431 0.000 1.397 131 c CB 2.054 44.109 42.510 -0.759 0.000 1.810 131 c HN 0.714 nan 8.230 nan 0.000 0.449 132 T N -0.161 114.077 114.554 -0.528 0.000 2.838 132 T HA 0.615 4.964 4.350 -0.000 0.000 0.292 132 T C -0.575 173.972 174.700 -0.255 0.000 1.113 132 T CA -0.121 61.806 62.100 -0.289 0.000 1.008 132 T CB 1.310 70.091 68.868 -0.147 0.000 1.259 132 T HN 1.056 nan 8.240 nan 0.000 0.520 133 S N 1.747 117.450 115.700 0.004 0.000 2.516 133 S HA 0.534 5.004 4.470 -0.000 0.000 0.282 133 S C -0.018 174.640 174.600 0.097 0.000 1.286 133 S CA -0.170 58.128 58.200 0.163 0.000 1.066 133 S CB 0.482 63.770 63.200 0.147 0.000 0.884 133 S HN 0.847 nan 8.310 nan 0.000 0.491 134 E N 2.126 122.415 120.200 0.148 0.000 2.000 134 E HA 0.331 4.681 4.350 -0.000 0.000 0.219 134 E C -1.050 175.596 176.600 0.076 0.000 1.483 134 E CA -0.934 55.519 56.400 0.089 0.000 0.979 134 E CB 0.716 30.452 29.700 0.060 0.000 1.735 134 E HN 0.672 nan 8.360 nan 0.000 0.555 135 K N -0.026 120.414 120.400 0.066 0.000 2.155 135 K HA 0.278 4.597 4.320 -0.000 0.000 0.237 135 K C -0.700 175.923 176.600 0.037 0.000 1.040 135 K CA -0.334 55.949 56.287 -0.008 0.000 0.912 135 K CB 0.095 32.678 32.500 0.137 0.000 1.137 135 K HN 0.238 nan 8.250 nan 0.000 0.498 136 Y N 0.352 120.778 120.300 0.209 0.000 2.578 136 Y HA 0.029 4.579 4.550 -0.000 0.000 0.339 136 Y C 0.038 176.047 175.900 0.180 0.000 1.231 136 Y CA 0.113 58.310 58.100 0.161 0.000 1.461 136 Y CB 0.144 38.608 38.460 0.008 0.000 1.323 136 Y HN 0.300 nan 8.280 nan 0.000 0.590 137 F N 3.317 123.354 119.950 0.145 0.000 2.449 137 F HA 0.492 5.018 4.527 -0.000 0.000 0.342 137 F C -1.431 174.388 175.800 0.032 0.000 1.127 137 F CA -1.552 56.528 58.000 0.134 0.000 0.975 137 F CB 0.384 39.451 39.000 0.112 0.000 1.146 137 F HN 0.244 nan 8.300 nan 0.000 0.444 138 F N 5.040 124.714 119.950 -0.460 0.000 2.411 138 F HA 0.264 4.791 4.527 -0.001 0.000 0.355 138 F C 1.158 176.788 175.800 -0.284 0.000 1.117 138 F CA -0.144 57.742 58.000 -0.191 0.000 1.139 138 F CB 1.634 40.528 39.000 -0.177 0.000 1.120 138 F HN 0.513 nan 8.300 nan 0.000 0.493 139 Q N 1.095 120.947 119.800 0.087 0.000 2.311 139 Q HA 0.053 4.392 4.340 -0.000 0.000 0.203 139 Q C 0.228 176.156 176.000 -0.120 0.000 0.954 139 Q CA 0.874 56.597 55.803 -0.132 0.000 0.885 139 Q CB 0.232 28.447 28.738 -0.871 0.000 0.963 139 Q HN 0.606 nan 8.270 nan 0.000 0.471 140 E N -2.189 118.015 120.200 0.007 0.000 5.874 140 E HA -0.068 4.281 4.350 -0.000 0.000 0.540 140 E C -0.797 175.812 176.600 0.015 0.000 2.433 140 E CA 0.315 56.714 56.400 -0.002 0.000 2.988 140 E CB -1.198 28.469 29.700 -0.056 0.000 0.780 140 E HN 0.055 nan 8.360 nan 0.000 0.322 141 S N -0.639 115.044 115.700 -0.030 0.000 2.681 141 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 141 S C -0.203 174.331 174.600 -0.111 0.000 1.209 141 S CA -0.396 57.801 58.200 -0.006 0.000 0.988 141 S CB 0.072 63.290 63.200 0.029 0.000 1.006 141 S HN 0.278 nan 8.310 nan 0.000 0.558 142 F N 2.532 122.497 119.950 0.025 0.000 2.605 142 F HA 0.448 4.975 4.527 -0.000 0.000 0.352 142 F C 0.081 175.669 175.800 -0.354 0.000 1.236 142 F CA -0.114 57.848 58.000 -0.065 0.000 1.267 142 F CB -0.315 38.640 39.000 -0.074 0.000 1.632 142 F HN 0.185 nan 8.300 nan 0.000 0.639 143 L N 0.368 121.424 121.223 -0.277 0.000 2.376 143 L HA 0.554 4.893 4.340 -0.000 0.000 0.258 143 L C 1.046 177.696 176.870 -0.367 0.000 1.013 143 L CA -0.970 53.624 54.840 -0.410 0.000 0.822 143 L CB 1.971 43.922 42.059 -0.180 0.000 1.388 143 L HN 0.324 nan 8.230 nan 0.000 0.413 144 A N 1.215 123.842 122.820 -0.321 0.000 2.014 144 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 144 A C -0.690 176.854 177.584 -0.067 0.000 1.163 144 A CA 1.098 53.062 52.037 -0.122 0.000 0.652 144 A CB -1.251 17.772 19.000 0.038 0.000 0.808 144 A HN 0.661 nan 8.150 nan 0.000 0.449 145 P HA -0.090 nan 4.420 nan 0.000 0.221 145 P C -0.028 177.267 177.300 -0.009 0.000 1.145 145 P CA 1.146 64.235 63.100 -0.018 0.000 0.795 145 P CB -0.252 31.439 31.700 -0.014 0.000 0.775 146 N N -1.214 117.465 118.700 -0.035 0.000 2.472 146 N HA 0.028 4.768 4.740 -0.000 0.000 0.289 146 N C 0.077 175.582 175.510 -0.008 0.000 1.156 146 N CA -0.498 52.550 53.050 -0.004 0.000 0.940 146 N CB 0.298 38.771 38.487 -0.022 0.000 1.200 146 N HN 0.063 nan 8.380 nan 0.000 0.511 147 H N -0.167 118.877 119.070 -0.043 0.000 2.174 147 H HA 0.028 4.584 4.556 -0.000 0.000 0.336 147 H C -0.227 175.011 175.328 -0.149 0.000 1.810 147 H CA 0.231 56.236 56.048 -0.072 0.000 1.416 147 H CB 0.646 30.376 29.762 -0.053 0.000 1.688 147 H HN 0.604 nan 8.280 nan 0.000 0.576 148 T N 1.424 115.693 114.554 -0.474 0.000 2.866 148 T HA -0.013 4.336 4.350 -0.000 0.000 0.293 148 T C -0.263 174.197 174.700 -0.399 0.000 1.005 148 T CA -0.033 61.834 62.100 -0.389 0.000 1.162 148 T CB -0.274 68.384 68.868 -0.350 0.000 0.968 148 T HN 0.356 nan 8.240 nan 0.000 0.530 149 K N 3.939 124.132 120.400 -0.346 0.000 2.382 149 K HA 0.208 4.528 4.320 -0.000 0.000 0.275 149 K C -0.110 176.302 176.600 -0.313 0.000 1.009 149 K CA -0.095 56.002 56.287 -0.316 0.000 0.970 149 K CB 0.352 32.556 32.500 -0.495 0.000 0.934 149 K HN 0.452 nan 8.250 nan 0.000 0.479 150 F N 1.022 120.924 119.950 -0.081 0.000 2.418 150 F HA 0.070 4.596 4.527 -0.000 0.000 0.341 150 F C 1.143 176.942 175.800 -0.002 0.000 1.120 150 F CA -0.001 57.978 58.000 -0.034 0.000 1.232 150 F CB 1.005 39.983 39.000 -0.037 0.000 1.175 150 F HN 0.464 nan 8.300 nan 0.000 0.569 151 S N 1.195 117.017 115.700 0.204 0.000 2.532 151 S HA 0.589 5.059 4.470 -0.000 0.000 0.301 151 S C -0.642 174.033 174.600 0.125 0.000 1.083 151 S CA -1.090 57.230 58.200 0.200 0.000 1.025 151 S CB 1.077 64.397 63.200 0.200 0.000 1.056 151 S HN 0.642 nan 8.310 nan 0.000 0.494 152 c N 2.201 120.837 118.600 0.060 0.000 2.656 152 c HA 0.409 4.979 4.570 -0.000 0.000 0.391 152 c C 1.008 175.159 174.090 0.102 0.000 1.300 152 c CA -0.444 55.897 56.329 0.019 0.000 2.302 152 c CB -0.259 42.214 42.510 -0.061 0.000 2.655 152 c HN 0.876 nan 8.230 nan 0.000 0.656 153 K N 0.367 120.840 120.400 0.121 0.000 2.087 153 K HA 0.655 4.974 4.320 -0.000 0.000 0.255 153 K C -0.749 176.039 176.600 0.314 0.000 0.988 153 K CA -0.112 56.273 56.287 0.164 0.000 0.915 153 K CB 1.061 33.609 32.500 0.080 0.000 1.043 153 K HN 0.575 nan 8.250 nan 0.000 0.457 176 K N -0.650 119.774 120.400 0.039 0.000 3.689 176 K HA -0.121 4.198 4.320 -0.000 0.000 0.276 176 K C -2.373 174.267 176.600 0.066 0.000 0.932 176 K CA 0.677 56.995 56.287 0.052 0.000 0.758 176 K CB -1.897 30.627 32.500 0.040 0.000 1.500 176 K HN 0.484 nan 8.250 nan 0.000 0.448 177 P HA -0.049 nan 4.420 nan 0.000 0.269 177 P C 0.433 177.810 177.300 0.128 0.000 1.211 177 P CA -0.316 62.845 63.100 0.101 0.000 0.781 177 P CB 0.595 32.365 31.700 0.117 0.000 0.877 178 C N 4.084 123.437 119.300 0.089 0.000 2.329 178 C HA 0.781 5.241 4.460 -0.000 0.000 0.329 178 C C -0.816 174.234 174.990 0.099 0.000 1.275 178 C CA -0.527 58.501 59.018 0.017 0.000 1.726 178 C CB -1.670 26.050 27.740 -0.033 0.000 2.291 178 C HN 0.499 nan 8.230 nan 0.000 0.514 179 F N 5.969 125.945 119.950 0.044 0.000 2.520 179 F HA 0.815 5.342 4.527 -0.000 0.000 0.322 179 F C -0.608 175.230 175.800 0.063 0.000 1.103 179 F CA -1.599 56.435 58.000 0.056 0.000 0.926 179 F CB 0.555 39.606 39.000 0.086 0.000 1.154 179 F HN 0.498 nan 8.300 nan 0.000 0.453 180 I N 1.773 122.454 120.570 0.184 0.000 2.460 180 I HA 0.746 4.916 4.170 -0.000 0.000 0.298 180 I C -1.084 175.151 176.117 0.198 0.000 0.989 180 I CA -1.537 59.823 61.300 0.101 0.000 1.173 180 I CB 1.519 39.552 38.000 0.055 0.000 1.338 180 I HN 0.665 nan 8.210 nan 0.000 0.456 181 I N 5.622 126.298 120.570 0.176 0.000 2.603 181 I HA 0.613 4.783 4.170 -0.000 0.000 0.300 181 I C -0.323 175.935 176.117 0.235 0.000 1.017 181 I CA -0.799 60.646 61.300 0.241 0.000 1.098 181 I CB 1.876 40.053 38.000 0.296 0.000 1.279 181 I HN 0.736 nan 8.210 nan 0.000 0.437 182 K N 4.661 125.185 120.400 0.207 0.000 2.495 182 K HA 0.616 4.935 4.320 -0.000 0.000 0.268 182 K C -1.637 174.951 176.600 -0.021 0.000 1.008 182 K CA -0.943 55.422 56.287 0.131 0.000 0.882 182 K CB 2.122 34.629 32.500 0.011 0.000 1.443 182 K HN 0.503 nan 8.250 nan 0.000 0.447 183 M N 1.873 121.327 119.600 -0.245 0.000 2.205 183 M HA 0.360 4.840 4.480 -0.000 0.000 0.344 183 M C -1.311 174.908 176.300 -0.135 0.000 1.085 183 M CA -0.088 55.051 55.300 -0.268 0.000 1.001 183 M CB 0.841 33.164 32.600 -0.461 0.000 1.626 183 M HN 0.556 nan 8.290 nan 0.000 0.442 184 N N 3.833 122.472 118.700 -0.102 0.000 2.411 184 N HA 0.091 4.831 4.740 -0.000 0.000 0.261 184 N C -0.716 174.744 175.510 -0.083 0.000 1.248 184 N CA 0.363 53.361 53.050 -0.086 0.000 0.885 184 N CB 0.284 38.723 38.487 -0.080 0.000 1.062 184 N HN 0.558 nan 8.380 nan 0.000 0.471 185 R N 1.717 122.159 120.500 -0.098 0.000 2.491 185 R HA 0.356 4.695 4.340 -0.000 0.000 0.283 185 R C -0.100 176.206 176.300 0.010 0.000 1.072 185 R CA 0.027 56.066 56.100 -0.102 0.000 1.048 185 R CB 0.568 30.588 30.300 -0.467 0.000 0.983 185 R HN 0.577 nan 8.270 nan 0.000 0.450 186 I N 2.536 123.182 120.570 0.127 0.000 2.569 186 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 186 I C -0.729 175.520 176.117 0.220 0.000 1.088 186 I CA -1.019 60.345 61.300 0.106 0.000 1.047 186 I CB 1.928 39.886 38.000 -0.070 0.000 1.237 186 I HN 0.327 nan 8.210 nan 0.000 0.421 187 V N 8.788 128.770 119.914 0.114 0.000 2.655 187 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 187 V C 0.583 176.650 176.094 -0.045 0.000 1.044 187 V CA 0.692 62.977 62.300 -0.026 0.000 1.095 187 V CB 0.558 32.238 31.823 -0.238 0.000 0.952 187 V HN 0.957 nan 8.190 nan 0.000 0.485 188 K N 3.850 124.232 120.400 -0.029 0.000 3.071 188 K HA -0.271 4.049 4.320 -0.000 0.000 0.265 188 K C -0.819 175.815 176.600 0.058 0.000 1.060 188 K CA 1.544 57.834 56.287 0.005 0.000 0.767 188 K CB -2.369 30.074 32.500 -0.095 0.000 1.241 188 K HN 0.509 nan 8.250 nan 0.000 0.486 189 F N 1.213 121.148 119.950 -0.026 0.000 2.444 189 F HA 0.540 5.067 4.527 -0.000 0.000 0.342 189 F C -0.809 174.904 175.800 -0.145 0.000 1.121 189 F CA -1.442 56.497 58.000 -0.101 0.000 0.997 189 F CB 1.035 39.978 39.000 -0.094 0.000 1.130 189 F HN 0.033 nan 8.300 nan 0.000 0.454 190 L N 8.634 129.255 121.223 -1.003 0.000 2.294 190 L HA 0.473 4.812 4.340 -0.000 0.000 0.283 190 L C -2.178 173.963 176.870 -1.215 0.000 1.015 190 L CA -2.076 52.293 54.840 -0.785 0.000 0.831 190 L CB 0.843 42.407 42.059 -0.825 0.000 1.217 190 L HN 0.433 nan 8.230 nan 0.000 0.420 191 P HA 0.145 nan 4.420 nan 0.000 0.268 191 P C -0.074 177.119 177.300 -0.177 0.000 1.208 191 P CA -0.167 62.653 63.100 -0.466 0.000 0.777 191 P CB 0.894 32.384 31.700 -0.350 0.000 0.875 192 G N 1.490 110.413 108.800 0.206 0.000 2.417 192 G HA2 0.425 4.385 3.960 -0.000 0.000 0.320 192 G HA3 0.425 4.385 3.960 -0.000 0.000 0.320 192 G C 0.146 175.176 174.900 0.217 0.000 1.204 192 G CA -0.394 44.899 45.100 0.322 0.000 0.923 192 G HN 0.534 nan 8.290 nan 0.000 0.466 193 N N -0.142 118.673 118.700 0.192 0.000 1.960 193 N HA -0.014 4.726 4.740 -0.000 0.000 0.271 193 N C 0.530 176.114 175.510 0.122 0.000 1.288 193 N CA 0.612 53.742 53.050 0.133 0.000 0.759 193 N CB 0.651 39.204 38.487 0.110 0.000 1.444 193 N HN 0.756 nan 8.380 nan 0.000 0.574 210 G N 1.142 109.938 108.800 -0.008 0.000 2.740 210 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.250 210 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.250 210 G C -2.246 172.652 174.900 -0.004 0.000 1.358 210 G CA -0.223 44.872 45.100 -0.009 0.000 0.897 210 G HN 0.250 nan 8.290 nan 0.000 0.567 211 P HA 0.423 nan 4.420 nan 0.000 0.276 211 P C -2.528 174.775 177.300 0.006 0.000 1.261 211 P CA -1.217 61.883 63.100 0.001 0.000 0.800 211 P CB -0.210 31.491 31.700 0.001 0.000 1.066 212 P HA 0.294 nan 4.420 nan 0.000 0.271 212 P C -0.406 176.905 177.300 0.019 0.000 1.226 212 P CA 0.483 63.591 63.100 0.013 0.000 0.765 212 P CB 0.314 32.020 31.700 0.011 0.000 0.835 225 S N 3.075 119.019 115.700 0.406 0.000 2.537 225 S HA 0.270 4.739 4.470 -0.000 0.000 0.275 225 S C 0.743 175.606 174.600 0.438 0.000 1.272 225 S CA -0.663 57.774 58.200 0.396 0.000 1.050 225 S CB 0.966 64.459 63.200 0.488 0.000 0.961 225 S HN 0.587 nan 8.310 nan 0.000 0.496 226 L N 2.548 123.919 121.223 0.246 0.000 2.275 226 L HA -0.064 4.275 4.340 -0.000 0.000 0.215 226 L C 2.139 179.105 176.870 0.159 0.000 1.119 226 L CA 1.617 56.515 54.840 0.096 0.000 0.790 226 L CB -1.169 40.588 42.059 -0.504 0.000 0.919 226 L HN 0.898 nan 8.230 nan 0.000 0.443 227 H N -3.866 115.266 119.070 0.103 0.000 2.518 227 H HA -0.157 4.398 4.556 -0.000 0.000 0.289 227 H C 1.694 176.953 175.328 -0.115 0.000 1.051 227 H CA 1.386 57.425 56.048 -0.015 0.000 1.280 227 H CB -0.745 28.940 29.762 -0.128 0.000 1.380 227 H HN 0.351 nan 8.280 nan 0.000 0.566 228 Y N -0.150 119.959 120.300 -0.318 0.000 2.439 228 Y HA 0.094 4.644 4.550 -0.000 0.000 0.292 228 Y C 0.225 175.873 175.900 -0.421 0.000 1.130 228 Y CA 0.177 58.011 58.100 -0.444 0.000 1.254 228 Y CB 0.060 38.055 38.460 -0.776 0.000 1.000 228 Y HN 0.115 nan 8.280 nan 0.000 0.554 229 F N 0.662 120.796 119.950 0.306 0.000 2.497 229 F HA 0.449 4.976 4.527 -0.000 0.000 0.331 229 F C -2.160 173.738 175.800 0.162 0.000 1.060 229 F CA -3.144 55.017 58.000 0.267 0.000 0.989 229 F CB 0.486 39.647 39.000 0.267 0.000 1.245 229 F HN -0.323 nan 8.300 nan 0.000 0.486 230 P HA 0.048 nan 4.420 nan 0.000 0.279 230 P C -1.349 176.047 177.300 0.160 0.000 1.252 230 P CA -0.254 62.967 63.100 0.202 0.000 0.811 230 P CB 0.667 32.338 31.700 -0.049 0.000 1.035 231 Y N 1.437 121.766 120.300 0.049 0.000 2.359 231 Y HA 0.105 4.655 4.550 -0.000 0.000 0.334 231 Y C 0.706 176.554 175.900 -0.087 0.000 1.058 231 Y CA -0.078 57.922 58.100 -0.167 0.000 1.244 231 Y CB 0.141 38.480 38.460 -0.202 0.000 1.187 231 Y HN 0.278 nan 8.280 nan 0.000 0.510 232 Y N 3.946 123.882 120.300 -0.606 0.000 2.395 232 Y HA 0.210 4.760 4.550 -0.000 0.000 0.293 232 Y C 1.512 177.131 175.900 -0.469 0.000 1.123 232 Y CA 1.026 58.960 58.100 -0.276 0.000 1.227 232 Y CB -0.237 38.039 38.460 -0.306 0.000 1.012 232 Y HN 0.874 nan 8.280 nan 0.000 0.552 233 G N -0.267 107.700 108.800 -1.388 0.000 2.617 233 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.686 233 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.686 233 G C 0.119 174.851 174.900 -0.279 0.000 1.214 233 G CA -0.259 44.409 45.100 -0.720 0.000 0.796 233 G HN 0.071 nan 8.290 nan 0.000 0.654 234 K N 0.711 121.131 120.400 0.035 0.000 2.057 234 K HA -0.045 4.274 4.320 -0.000 0.000 0.207 234 K C 2.423 179.053 176.600 0.050 0.000 1.049 234 K CA 2.438 58.794 56.287 0.114 0.000 0.931 234 K CB -0.263 32.312 32.500 0.126 0.000 0.714 234 K HN 0.547 nan 8.250 nan 0.000 0.440 235 K N -0.570 119.859 120.400 0.049 0.000 2.026 235 K HA -0.109 4.210 4.320 -0.000 0.000 0.208 235 K C 1.900 178.524 176.600 0.039 0.000 1.048 235 K CA 1.448 57.771 56.287 0.060 0.000 0.929 235 K CB -0.281 32.290 32.500 0.119 0.000 0.713 235 K HN 0.212 nan 8.250 nan 0.000 0.439 236 A N 0.319 123.166 122.820 0.045 0.000 1.929 236 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 236 A C 0.567 178.089 177.584 -0.104 0.000 1.176 236 A CA 1.012 53.032 52.037 -0.028 0.000 0.628 236 A CB 0.019 19.042 19.000 0.039 0.000 0.816 236 A HN 0.436 nan 8.150 nan 0.000 0.444 237 Q N -0.910 118.847 119.800 -0.071 0.000 2.695 237 Q HA 0.210 4.550 4.340 -0.000 0.000 0.246 237 Q C -2.242 173.774 176.000 0.027 0.000 0.961 237 Q CA -2.014 53.752 55.803 -0.062 0.000 0.708 237 Q CB 2.298 31.046 28.738 0.016 0.000 1.282 237 Q HN 0.261 nan 8.270 nan 0.000 0.482 238 P HA -0.191 nan 4.420 nan 0.000 0.210 238 P C 0.222 177.580 177.300 0.096 0.000 1.191 238 P CA 1.544 64.667 63.100 0.039 0.000 0.917 238 P CB -0.039 31.682 31.700 0.036 0.000 0.778 239 H N -3.160 115.984 119.070 0.123 0.000 2.638 239 H HA 0.315 4.871 4.556 -0.000 0.000 0.232 239 H C -0.175 175.245 175.328 0.154 0.000 1.756 239 H CA -1.254 54.866 56.048 0.119 0.000 1.234 239 H CB -1.857 27.950 29.762 0.074 0.000 1.616 239 H HN 0.116 nan 8.280 nan 0.000 0.510 240 Y N 2.229 122.580 120.300 0.085 0.000 2.346 240 Y HA 0.312 4.861 4.550 -0.000 0.000 0.330 240 Y C -0.123 175.851 175.900 0.124 0.000 1.178 240 Y CA -0.713 57.467 58.100 0.134 0.000 1.331 240 Y CB 0.984 39.609 38.460 0.276 0.000 1.253 240 Y HN 0.517 nan 8.280 nan 0.000 0.529 241 S N 4.978 120.235 115.700 -0.739 0.000 2.552 241 S HA 0.381 4.851 4.470 -0.000 0.000 0.314 241 S C -0.941 173.192 174.600 -0.778 0.000 1.099 241 S CA -1.059 56.855 58.200 -0.477 0.000 1.070 241 S CB 1.069 64.176 63.200 -0.155 0.000 0.998 241 S HN 0.818 nan 8.310 nan 0.000 0.474 242 N N 3.058 121.487 118.700 -0.452 0.000 2.483 242 N HA 0.571 5.310 4.740 -0.000 0.000 0.269 242 N C -2.107 173.002 175.510 -0.668 0.000 1.209 242 N CA -1.340 51.475 53.050 -0.391 0.000 0.969 242 N CB 0.478 38.857 38.487 -0.180 0.000 1.173 242 N HN 0.449 nan 8.380 nan 0.000 0.475 249 L N 4.549 125.818 121.223 0.077 0.000 2.504 249 L HA 0.354 4.694 4.340 -0.000 0.000 0.249 249 L C 1.293 178.208 176.870 0.076 0.000 1.120 249 L CA -0.305 54.610 54.840 0.126 0.000 0.997 249 L CB 0.241 42.432 42.059 0.220 0.000 1.349 249 L HN 0.461 nan 8.230 nan 0.000 0.439 250 L N 0.932 122.181 121.223 0.044 0.000 2.633 250 L HA -0.069 4.271 4.340 -0.000 0.000 0.235 250 L C 1.425 178.314 176.870 0.032 0.000 1.163 250 L CA -0.018 54.840 54.840 0.030 0.000 0.859 250 L CB -0.835 41.234 42.059 0.016 0.000 0.973 250 L HN 0.756 nan 8.230 nan 0.000 0.451 251 N N 0.035 118.760 118.700 0.041 0.000 2.139 251 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 251 N C 1.014 176.541 175.510 0.027 0.000 1.227 251 N CA 0.077 53.148 53.050 0.036 0.000 0.839 251 N CB 1.149 39.662 38.487 0.044 0.000 1.081 251 N HN -0.137 nan 8.380 nan 0.000 0.460 252 V N 0.810 120.737 119.914 0.022 0.000 2.427 252 V HA -0.056 4.064 4.120 -0.000 0.000 0.248 252 V C -1.269 174.834 176.094 0.016 0.000 1.051 252 V CA 1.291 63.601 62.300 0.017 0.000 1.048 252 V CB -1.367 30.464 31.823 0.014 0.000 0.666 252 V HN 0.729 nan 8.190 nan 0.000 0.456 253 P HA 0.494 nan 4.420 nan 0.000 0.276 253 P C -0.689 176.621 177.300 0.016 0.000 1.252 253 P CA -0.173 62.937 63.100 0.015 0.000 0.802 253 P CB 0.766 32.475 31.700 0.014 0.000 1.035 254 R N -0.562 119.945 120.500 0.013 0.000 2.733 254 R HA 0.458 4.797 4.340 -0.000 0.000 0.272 254 R C -0.894 175.412 176.300 0.010 0.000 1.029 254 R CA -0.955 55.153 56.100 0.013 0.000 0.888 254 R CB -0.558 29.750 30.300 0.013 0.000 1.251 254 R HN 0.421 nan 8.270 nan 0.000 0.464 255 N N 0.257 118.963 118.700 0.010 0.000 2.740 255 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 255 N C -1.174 174.340 175.510 0.006 0.000 1.062 255 N CA 1.459 54.513 53.050 0.007 0.000 0.704 255 N CB -0.659 37.832 38.487 0.006 0.000 0.968 255 N HN 0.741 nan 8.380 nan 0.000 0.547 256 R N -1.238 119.266 120.500 0.007 0.000 2.710 256 R HA 0.424 4.764 4.340 -0.000 0.000 0.270 256 R C -1.836 174.467 176.300 0.006 0.000 1.021 256 R CA -0.979 55.124 56.100 0.005 0.000 0.889 256 R CB 1.145 31.447 30.300 0.005 0.000 1.243 256 R HN -0.195 nan 8.270 nan 0.000 0.464 257 D N 1.568 121.970 120.400 0.003 0.000 2.316 257 D HA 0.300 4.940 4.640 -0.000 0.000 0.245 257 D C -0.855 175.446 176.300 0.002 0.000 1.171 257 D CA -0.263 53.739 54.000 0.003 0.000 0.856 257 D CB 1.565 42.366 40.800 0.001 0.000 1.090 257 D HN 0.358 nan 8.370 nan 0.000 0.476 258 V N 4.511 124.426 119.914 0.003 0.000 2.459 258 V HA 0.319 4.439 4.120 -0.000 0.000 0.295 258 V C 0.133 176.222 176.094 -0.008 0.000 1.029 258 V CA -1.005 61.295 62.300 -0.000 0.000 0.874 258 V CB 1.694 33.521 31.823 0.006 0.000 0.985 258 V HN 0.457 nan 8.190 nan 0.000 0.438 259 V N 4.114 124.017 119.914 -0.018 0.000 2.370 259 V HA 0.721 4.841 4.120 -0.000 0.000 0.279 259 V C -0.480 175.585 176.094 -0.049 0.000 1.029 259 V CA -0.318 61.961 62.300 -0.035 0.000 0.870 259 V CB 0.955 32.752 31.823 -0.042 0.000 0.984 259 V HN 0.663 nan 8.190 nan 0.000 0.451 260 I N 4.621 125.147 120.570 -0.073 0.000 2.608 260 I HA 0.644 4.813 4.170 -0.000 0.000 0.295 260 I C -0.800 175.232 176.117 -0.142 0.000 1.049 260 I CA -1.022 60.228 61.300 -0.083 0.000 1.063 260 I CB 2.503 40.456 38.000 -0.079 0.000 1.248 260 I HN 0.416 nan 8.210 nan 0.000 0.424 261 V N 4.502 124.344 119.914 -0.120 0.000 2.407 261 V HA 0.289 4.409 4.120 -0.000 0.000 0.291 261 V C -0.536 175.502 176.094 -0.094 0.000 1.018 261 V CA -0.574 61.631 62.300 -0.158 0.000 0.842 261 V CB 1.682 33.415 31.823 -0.151 0.000 0.996 261 V HN 0.862 nan 8.190 nan 0.000 0.426 262 C N 6.568 125.816 119.300 -0.086 0.000 2.341 262 C HA 0.847 5.307 4.460 -0.000 0.000 0.338 262 C C 0.112 175.128 174.990 0.044 0.000 1.257 262 C CA -0.513 58.522 59.018 0.028 0.000 1.883 262 C CB 0.410 28.233 27.740 0.139 0.000 2.334 262 C HN 1.076 nan 8.230 nan 0.000 0.524 263 K N 4.778 125.234 120.400 0.094 0.000 2.495 263 K HA 0.764 5.083 4.320 -0.000 0.000 0.268 263 K C -1.472 175.268 176.600 0.233 0.000 1.008 263 K CA -0.736 55.657 56.287 0.177 0.000 0.882 263 K CB 1.555 34.141 32.500 0.143 0.000 1.443 263 K HN 0.664 nan 8.250 nan 0.000 0.447 264 I N 1.336 122.100 120.570 0.322 0.000 2.693 264 I HA 0.439 4.608 4.170 -0.000 0.000 0.303 264 I C -1.637 174.665 176.117 0.309 0.000 1.025 264 I CA -1.442 60.017 61.300 0.265 0.000 1.086 264 I CB 1.569 39.693 38.000 0.207 0.000 1.268 264 I HN 0.579 nan 8.210 nan 0.000 0.440 265 L N 5.887 127.250 121.223 0.232 0.000 2.323 265 L HA 1.013 5.353 4.340 -0.000 0.000 0.265 265 L C -0.524 176.435 176.870 0.147 0.000 1.012 265 L CA -0.402 54.571 54.840 0.223 0.000 0.820 265 L CB 1.660 43.832 42.059 0.188 0.000 1.334 265 L HN 0.798 nan 8.230 nan 0.000 0.427 266 A N 0.570 123.462 122.820 0.121 0.000 2.529 266 A HA 0.312 4.632 4.320 -0.000 0.000 0.300 266 A C 0.179 177.801 177.584 0.064 0.000 0.942 266 A CA -0.480 51.622 52.037 0.108 0.000 0.614 266 A CB 0.002 19.090 19.000 0.147 0.000 1.367 266 A HN 0.695 nan 8.150 nan 0.000 0.443 267 E N -0.200 120.007 120.200 0.012 0.000 2.106 267 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 267 E C 1.072 177.600 176.600 -0.120 0.000 0.984 267 E CA 1.267 57.612 56.400 -0.092 0.000 0.806 267 E CB -0.149 29.426 29.700 -0.208 0.000 0.750 267 E HN 0.698 nan 8.360 nan 0.000 0.458 268 H N 0.159 119.260 119.070 0.052 0.000 2.457 268 H HA -0.032 4.524 4.556 -0.000 0.000 0.294 268 H C 1.074 176.465 175.328 0.105 0.000 1.064 268 H CA 0.884 57.018 56.048 0.143 0.000 1.330 268 H CB -0.119 29.797 29.762 0.257 0.000 1.395 268 H HN 0.044 nan 8.280 nan 0.000 0.541 269 V N -0.253 119.719 119.914 0.097 0.000 2.546 269 V HA 0.500 4.619 4.120 -0.000 0.000 0.284 269 V C 0.428 176.351 176.094 -0.286 0.000 1.050 269 V CA -0.607 61.621 62.300 -0.120 0.000 0.981 269 V CB 1.926 33.632 31.823 -0.195 0.000 0.990 269 V HN 0.100 nan 8.190 nan 0.000 0.474 270 S N 3.341 118.793 115.700 -0.414 0.000 2.599 270 S HA 0.877 5.346 4.470 -0.000 0.000 0.287 270 S C -1.237 173.008 174.600 -0.591 0.000 1.105 270 S CA -0.581 57.389 58.200 -0.383 0.000 0.899 270 S CB 1.434 64.558 63.200 -0.126 0.000 1.100 270 S HN 0.629 nan 8.310 nan 0.000 0.482 271 F N 1.482 121.441 119.950 0.015 0.000 2.561 271 F HA 0.497 5.024 4.527 -0.000 0.000 0.321 271 F C 0.023 175.833 175.800 0.017 0.000 1.065 271 F CA -0.864 57.142 58.000 0.011 0.000 0.934 271 F CB 1.501 40.501 39.000 0.001 0.000 1.215 271 F HN 0.426 nan 8.300 nan 0.000 0.471 272 D N 1.614 122.137 120.400 0.205 0.000 2.438 272 D HA 0.129 4.768 4.640 -0.000 0.000 0.257 272 D C 0.537 176.917 176.300 0.133 0.000 1.148 272 D CA -0.069 54.021 54.000 0.151 0.000 0.902 272 D CB 0.456 41.349 40.800 0.155 0.000 1.062 272 D HN 0.481 nan 8.370 nan 0.000 0.518 273 N N 3.564 122.324 118.700 0.101 0.000 2.120 273 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 273 N C -1.127 174.408 175.510 0.041 0.000 1.024 273 N CA 1.079 54.157 53.050 0.046 0.000 0.852 273 N CB -0.402 38.093 38.487 0.012 0.000 1.003 273 N HN 0.319 nan 8.380 nan 0.000 0.424 274 P HA 0.014 nan 4.420 nan 0.000 0.225 274 P C 0.200 177.562 177.300 0.104 0.000 1.156 274 P CA 1.114 64.253 63.100 0.065 0.000 0.787 274 P CB 0.200 31.938 31.700 0.064 0.000 0.802 275 H N -0.991 118.095 119.070 0.026 0.000 3.980 275 H HA 0.250 4.805 4.556 -0.000 0.000 0.225 275 H C -0.209 175.152 175.328 0.055 0.000 1.531 275 H CA -0.471 55.598 56.048 0.035 0.000 1.357 275 H CB -0.349 29.431 29.762 0.031 0.000 0.873 275 H HN -0.365 nan 8.280 nan 0.000 0.645 276 D N 2.314 122.742 120.400 0.047 0.000 2.419 276 D HA -0.033 4.607 4.640 -0.000 0.000 0.281 276 D C -1.618 174.745 176.300 0.106 0.000 1.398 276 D CA -1.118 52.936 54.000 0.089 0.000 1.047 276 D CB 0.499 41.453 40.800 0.256 0.000 1.115 276 D HN 0.315 nan 8.370 nan 0.000 0.540 277 P HA -0.176 nan 4.420 nan 0.000 0.225 277 P C 0.885 178.062 177.300 -0.205 0.000 1.148 277 P CA 0.992 64.009 63.100 -0.139 0.000 0.779 277 P CB -0.027 31.505 31.700 -0.281 0.000 0.780 278 Y N 0.573 120.862 120.300 -0.020 0.000 2.373 278 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 278 Y C 1.536 177.442 175.900 0.010 0.000 1.129 278 Y CA 0.318 58.412 58.100 -0.010 0.000 1.226 278 Y CB -0.895 37.565 38.460 0.001 0.000 1.000 278 Y HN 0.016 nan 8.280 nan 0.000 0.549 279 E N 0.888 121.186 120.200 0.164 0.000 2.311 279 E HA 0.100 4.450 4.350 -0.000 0.000 0.247 279 E C 0.947 177.571 176.600 0.041 0.000 1.215 279 E CA 0.638 57.087 56.400 0.081 0.000 0.957 279 E CB -0.658 29.079 29.700 0.063 0.000 1.020 279 E HN 0.596 nan 8.360 nan 0.000 0.461 280 G N 4.097 112.900 108.800 0.006 0.000 2.148 280 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.254 280 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.254 280 G C -0.184 174.821 174.900 0.175 0.000 0.981 280 G CA 0.806 45.893 45.100 -0.021 0.000 0.670 280 G HN 0.624 nan 8.290 nan 0.000 0.528 281 K N -2.171 118.314 120.400 0.143 0.000 2.607 281 K HA 0.771 5.091 4.320 -0.000 0.000 0.287 281 K C -0.918 175.633 176.600 -0.080 0.000 0.996 281 K CA -1.162 55.180 56.287 0.092 0.000 0.876 281 K CB 1.711 34.287 32.500 0.127 0.000 1.496 281 K HN 0.303 nan 8.250 nan 0.000 0.415 282 V N 0.404 120.194 119.914 -0.206 0.000 3.103 282 V HA 0.527 4.646 4.120 -0.000 0.000 0.318 282 V C -0.843 174.857 176.094 -0.658 0.000 1.114 282 V CA -0.701 61.285 62.300 -0.522 0.000 1.020 282 V CB 1.819 33.378 31.823 -0.440 0.000 1.085 282 V HN 0.801 nan 8.190 nan 0.000 0.446 283 E N 1.626 121.158 120.200 -1.115 0.000 2.542 283 E HA 0.418 4.768 4.350 -0.000 0.000 0.298 283 E C -1.967 174.186 176.600 -0.745 0.000 0.980 283 E CA -0.053 55.920 56.400 -0.711 0.000 0.792 283 E CB 1.647 31.072 29.700 -0.458 0.000 1.463 283 E HN 0.446 nan 8.360 nan 0.000 0.389 284 F N 0.441 120.288 119.950 -0.171 0.000 2.603 284 F HA 0.459 4.986 4.527 -0.000 0.000 0.317 284 F C 0.425 176.146 175.800 -0.131 0.000 1.066 284 F CA -1.068 56.839 58.000 -0.155 0.000 0.941 284 F CB 1.507 40.400 39.000 -0.178 0.000 1.291 284 F HN -0.072 nan 8.300 nan 0.000 0.472 285 K N 2.604 123.083 120.400 0.131 0.000 2.484 285 K HA 0.473 4.793 4.320 -0.000 0.000 0.226 285 K C -0.985 175.629 176.600 0.023 0.000 1.031 285 K CA -0.217 56.096 56.287 0.042 0.000 1.026 285 K CB 0.864 33.381 32.500 0.028 0.000 1.412 285 K HN 0.447 nan 8.250 nan 0.000 0.492 286 L N 2.275 123.505 121.223 0.012 0.000 2.439 286 L HA 0.253 4.592 4.340 -0.000 0.000 0.269 286 L C 0.091 176.968 176.870 0.011 0.000 1.179 286 L CA 0.045 54.890 54.840 0.008 0.000 0.828 286 L CB 0.583 42.653 42.059 0.020 0.000 1.106 286 L HN 0.445 nan 8.230 nan 0.000 0.467 287 K N 3.838 124.244 120.400 0.010 0.000 2.652 287 K HA 0.430 4.750 4.320 -0.000 0.000 0.249 287 K C -1.264 175.343 176.600 0.011 0.000 0.986 287 K CA -0.410 55.883 56.287 0.010 0.000 0.867 287 K CB 1.082 33.585 32.500 0.005 0.000 1.201 287 K HN 0.477 nan 8.250 nan 0.000 0.450 288 I N 4.805 125.384 120.570 0.015 0.000 2.316 288 I HA 0.145 4.315 4.170 -0.000 0.000 0.286 288 I C -0.059 176.065 176.117 0.012 0.000 1.107 288 I CA -0.454 60.856 61.300 0.016 0.000 1.219 288 I CB 1.121 39.134 38.000 0.021 0.000 1.455 288 I HN 0.429 nan 8.210 nan 0.000 0.498 289 Q N 5.972 125.777 119.800 0.008 0.000 2.295 289 Q HA 0.277 4.617 4.340 -0.000 0.000 0.259 289 Q C -0.228 175.776 176.000 0.007 0.000 0.976 289 Q CA 0.127 55.934 55.803 0.007 0.000 0.923 289 Q CB 1.886 30.627 28.738 0.005 0.000 1.185 289 Q HN 0.475 nan 8.270 nan 0.000 0.410 290 K N 0.000 120.404 120.400 0.007 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.291 56.287 0.007 0.000 0.838 290 K CB 0.000 32.505 32.500 0.008 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543