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 2fp2_1_A DATA FIRST_RESID 36 DATA SEQUENCE TSQLAELVDA AAERLEVADP VAAFKWRAQL PIEDSGRVEQ QLAKLGEDAR DATA SEQUENCE SQHIDPDYVT RVFDDQIRAT EAIEYSRFSD WKLNPASAPX XPPDLSASRS DATA SEQUENCE AIDSLNNRML SQIWSHWSLL SAPScAAQLD RAKRDIVRSR HLDSLYQRAL DATA SEQUENCE TTATQSYcQA LPPA 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.705 174.700 0.008 0.000 1.109 36 T CA 0.000 62.107 62.100 0.012 0.000 1.349 36 T CB 0.000 68.879 68.868 0.018 0.000 0.612 37 S N 1.554 117.254 115.700 -0.000 0.000 2.572 37 S HA 0.105 4.576 4.470 0.001 0.000 0.279 37 S C 1.427 176.008 174.600 -0.031 0.000 1.341 37 S CA -0.137 58.055 58.200 -0.013 0.000 1.043 37 S CB 0.759 63.949 63.200 -0.016 0.000 0.887 37 S HN 0.679 nan 8.310 nan 0.000 0.516 38 Q N 2.623 122.397 119.800 -0.044 0.000 2.291 38 Q HA -0.012 4.329 4.340 0.001 0.000 0.206 38 Q C 1.182 176.956 176.000 -0.377 0.000 0.976 38 Q CA 1.057 56.800 55.803 -0.099 0.000 0.875 38 Q CB -0.196 28.544 28.738 0.004 0.000 0.927 38 Q HN 0.710 nan 8.270 nan 0.000 0.450 39 L N -0.413 120.670 121.223 -0.234 0.000 2.611 39 L HA 0.162 4.503 4.340 0.001 0.000 0.229 39 L C 2.006 178.825 176.870 -0.086 0.000 1.137 39 L CA -0.214 54.498 54.840 -0.213 0.000 0.901 39 L CB -0.212 41.804 42.059 -0.071 0.000 1.098 39 L HN 0.119 nan 8.230 nan 0.000 0.456 40 A N 0.636 123.419 122.820 -0.063 0.000 1.902 40 A HA -0.252 4.068 4.320 0.001 0.000 0.217 40 A C 2.264 179.854 177.584 0.011 0.000 1.181 40 A CA 1.927 53.959 52.037 -0.008 0.000 0.623 40 A CB -0.296 18.705 19.000 0.001 0.000 0.818 40 A HN 0.485 nan 8.150 nan 0.000 0.443 41 E N -0.651 119.552 120.200 0.006 0.000 2.077 41 E HA -0.200 4.151 4.350 0.001 0.000 0.193 41 E C 1.916 178.548 176.600 0.053 0.000 0.989 41 E CA 1.328 57.754 56.400 0.043 0.000 0.800 41 E CB -0.203 29.543 29.700 0.076 0.000 0.746 41 E HN 0.444 nan 8.360 nan 0.000 0.452 42 L N 0.523 121.765 121.223 0.032 0.000 1.994 42 L HA -0.154 4.187 4.340 0.001 0.000 0.208 42 L C 2.282 179.220 176.870 0.112 0.000 1.071 42 L CA 1.533 56.404 54.840 0.051 0.000 0.745 42 L CB -0.641 41.400 42.059 -0.030 0.000 0.892 42 L HN 0.058 nan 8.230 nan 0.000 0.431 43 V N -0.037 119.954 119.914 0.129 0.000 2.407 43 V HA -0.286 3.834 4.120 0.001 0.000 0.248 43 V C 2.329 178.474 176.094 0.085 0.000 1.055 43 V CA 1.899 64.281 62.300 0.138 0.000 1.049 43 V CB -0.833 31.051 31.823 0.101 0.000 0.662 43 V HN 0.575 nan 8.190 nan 0.000 0.455 44 D N 0.294 120.734 120.400 0.066 0.000 2.117 44 D HA -0.139 4.502 4.640 0.001 0.000 0.197 44 D C 2.136 178.475 176.300 0.065 0.000 0.987 44 D CA 1.470 55.503 54.000 0.056 0.000 0.829 44 D CB -0.138 40.689 40.800 0.046 0.000 0.961 44 D HN 0.363 nan 8.370 nan 0.000 0.460 45 A N 0.470 123.336 122.820 0.076 0.000 1.902 45 A HA 0.014 4.334 4.320 0.001 0.000 0.217 45 A C 2.376 180.014 177.584 0.090 0.000 1.181 45 A CA 2.185 54.273 52.037 0.084 0.000 0.623 45 A CB -1.116 17.941 19.000 0.096 0.000 0.818 45 A HN 0.327 nan 8.150 nan 0.000 0.443 46 A N -0.156 122.720 122.820 0.094 0.000 1.902 46 A HA 0.140 4.461 4.320 0.001 0.000 0.217 46 A C 2.512 180.141 177.584 0.074 0.000 1.181 46 A CA 2.202 54.286 52.037 0.080 0.000 0.623 46 A CB -1.018 18.045 19.000 0.105 0.000 0.818 46 A HN 1.051 nan 8.150 nan 0.000 0.443 47 A N -0.468 122.398 122.820 0.077 0.000 1.873 47 A HA -0.168 4.153 4.320 0.001 0.000 0.215 47 A C 2.034 179.680 177.584 0.104 0.000 1.186 47 A CA 1.786 53.880 52.037 0.095 0.000 0.616 47 A CB -0.582 18.460 19.000 0.071 0.000 0.823 47 A HN 0.662 nan 8.150 nan 0.000 0.442 48 E N -0.466 119.780 120.200 0.077 0.000 2.118 48 E HA -0.235 4.115 4.350 0.001 0.000 0.195 48 E C 2.283 178.937 176.600 0.090 0.000 0.992 48 E CA 1.208 57.650 56.400 0.069 0.000 0.804 48 E CB -0.132 29.602 29.700 0.058 0.000 0.741 48 E HN 0.562 nan 8.360 nan 0.000 0.458 49 R N 0.181 120.739 120.500 0.096 0.000 2.092 49 R HA -0.088 4.252 4.340 0.001 0.000 0.231 49 R C 2.517 178.881 176.300 0.107 0.000 1.119 49 R CA 0.920 57.081 56.100 0.101 0.000 0.970 49 R CB -0.181 30.186 30.300 0.111 0.000 0.864 49 R HN 0.265 nan 8.270 nan 0.000 0.440 50 L N 0.641 121.937 121.223 0.122 0.000 2.081 50 L HA -0.206 4.135 4.340 0.001 0.000 0.212 50 L C 2.040 179.064 176.870 0.257 0.000 1.080 50 L CA 1.585 56.509 54.840 0.141 0.000 0.754 50 L CB -0.375 41.781 42.059 0.161 0.000 0.893 50 L HN 0.288 nan 8.230 nan 0.000 0.433 51 E N -0.537 119.839 120.200 0.292 0.000 2.265 51 E HA -0.160 4.191 4.350 0.001 0.000 0.196 51 E C 2.127 178.834 176.600 0.178 0.000 0.996 51 E CA 0.823 57.379 56.400 0.259 0.000 0.832 51 E CB 0.006 29.751 29.700 0.076 0.000 0.756 51 E HN 0.332 nan 8.360 nan 0.000 0.491 52 V N 1.247 121.240 119.914 0.132 0.000 2.720 52 V HA -0.274 3.847 4.120 0.001 0.000 0.256 52 V C 2.330 178.487 176.094 0.104 0.000 1.082 52 V CA 1.471 63.831 62.300 0.100 0.000 1.101 52 V CB -0.788 31.079 31.823 0.074 0.000 0.693 52 V HN 0.316 nan 8.190 nan 0.000 0.479 53 A N -0.057 122.827 122.820 0.107 0.000 1.948 53 A HA -0.308 4.012 4.320 0.001 0.000 0.220 53 A C 2.109 179.768 177.584 0.125 0.000 1.177 53 A CA 2.253 54.333 52.037 0.071 0.000 0.636 53 A CB -0.509 18.491 19.000 -0.001 0.000 0.815 53 A HN 0.553 nan 8.150 nan 0.000 0.449 54 D N -0.771 119.738 120.400 0.182 0.000 2.077 54 D HA -0.081 4.560 4.640 0.001 0.000 0.196 54 D C -0.381 176.070 176.300 0.251 0.000 0.986 54 D CA 1.777 55.914 54.000 0.228 0.000 0.829 54 D CB -1.179 39.756 40.800 0.226 0.000 0.983 54 D HN 0.341 nan 8.370 nan 0.000 0.453 55 P HA -0.069 nan 4.420 nan 0.000 0.218 55 P C 1.898 179.333 177.300 0.226 0.000 1.149 55 P CA 0.724 63.936 63.100 0.187 0.000 0.817 55 P CB 0.093 31.866 31.700 0.121 0.000 0.785 56 V N 0.921 120.947 119.914 0.186 0.000 2.307 56 V HA -0.213 3.907 4.120 0.001 0.000 0.245 56 V C 2.837 179.119 176.094 0.312 0.000 1.045 56 V CA 2.217 64.634 62.300 0.195 0.000 1.024 56 V CB -1.702 30.181 31.823 0.100 0.000 0.651 56 V HN 0.103 nan 8.190 nan 0.000 0.449 57 A N 0.065 123.072 122.820 0.312 0.000 1.902 57 A HA -0.140 4.180 4.320 0.001 0.000 0.217 57 A C 2.441 180.490 177.584 0.775 0.000 1.181 57 A CA 2.159 54.489 52.037 0.487 0.000 0.623 57 A CB -0.847 18.360 19.000 0.345 0.000 0.818 57 A HN 0.574 nan 8.150 nan 0.000 0.443 58 A N -1.199 121.990 122.820 0.615 0.000 1.908 58 A HA -0.099 4.222 4.320 0.001 0.000 0.218 58 A C 2.078 179.859 177.584 0.328 0.000 1.181 58 A CA 1.709 53.949 52.037 0.339 0.000 0.627 58 A CB -0.745 18.363 19.000 0.180 0.000 0.818 58 A HN 0.696 nan 8.150 nan 0.000 0.445 59 F N 0.641 120.724 119.950 0.222 0.000 2.102 59 F HA -0.135 4.393 4.527 0.002 0.000 0.298 59 F C 2.175 178.104 175.800 0.215 0.000 1.105 59 F CA 2.178 60.280 58.000 0.170 0.000 1.239 59 F CB -0.141 38.935 39.000 0.127 0.000 0.991 59 F HN 0.118 nan 8.300 nan 0.000 0.474 60 K N -0.370 120.295 120.400 0.441 0.000 2.147 60 K HA -0.240 4.081 4.320 0.001 0.000 0.205 60 K C 2.145 178.965 176.600 0.367 0.000 1.049 60 K CA 1.513 58.031 56.287 0.385 0.000 0.936 60 K CB -0.695 32.088 32.500 0.471 0.000 0.722 60 K HN 0.531 nan 8.250 nan 0.000 0.446 61 W N 2.245 123.697 121.300 0.254 0.000 2.355 61 W HA -0.203 4.457 4.660 0.000 0.000 0.309 61 W C 1.991 178.421 176.519 -0.148 0.000 1.206 61 W CA 1.470 58.775 57.345 -0.066 0.000 1.284 61 W CB -0.091 29.323 29.460 -0.077 0.000 1.145 61 W HN -0.027 nan 8.180 nan 0.000 0.502 62 R N 1.343 121.822 120.500 -0.036 0.000 2.092 62 R HA -0.070 4.271 4.340 0.001 0.000 0.231 62 R C 2.109 178.242 176.300 -0.279 0.000 1.119 62 R CA 2.213 58.200 56.100 -0.189 0.000 0.970 62 R CB -1.155 29.062 30.300 -0.138 0.000 0.864 62 R HN 0.050 nan 8.270 nan 0.000 0.440 63 A N -0.071 122.550 122.820 -0.331 0.000 2.251 63 A HA 0.087 4.408 4.320 0.001 0.000 0.209 63 A C 0.086 177.559 177.584 -0.185 0.000 1.187 63 A CA 0.351 52.198 52.037 -0.316 0.000 0.823 63 A CB -0.234 18.454 19.000 -0.520 0.000 0.846 63 A HN 0.516 nan 8.150 nan 0.000 0.486 64 Q N -1.076 118.608 119.800 -0.193 0.000 2.451 64 Q HA -0.173 4.168 4.340 0.001 0.000 0.305 64 Q C -0.856 175.130 176.000 -0.024 0.000 1.345 64 Q CA 0.526 56.235 55.803 -0.156 0.000 0.854 64 Q CB -1.723 26.904 28.738 -0.186 0.000 1.162 64 Q HN 0.673 nan 8.270 nan 0.000 0.440 65 L N 0.617 121.880 121.223 0.067 0.000 2.344 65 L HA 0.628 4.969 4.340 0.001 0.000 0.272 65 L C -1.703 175.284 176.870 0.195 0.000 1.035 65 L CA -2.267 52.643 54.840 0.116 0.000 0.807 65 L CB 0.810 42.951 42.059 0.137 0.000 1.237 65 L HN -0.038 nan 8.230 nan 0.000 0.442 66 P HA 0.242 nan 4.420 nan 0.000 0.276 66 P C 0.658 177.949 177.300 -0.015 0.000 1.252 66 P CA -0.372 62.793 63.100 0.108 0.000 0.802 66 P CB 1.450 33.198 31.700 0.080 0.000 1.035 67 I N -0.566 119.875 120.570 -0.215 0.000 2.193 67 I HA -0.104 4.066 4.170 0.001 0.000 0.240 67 I C 1.291 177.262 176.117 -0.242 0.000 1.084 67 I CA 1.365 62.406 61.300 -0.432 0.000 1.365 67 I CB -0.231 37.143 38.000 -1.044 0.000 1.064 67 I HN 0.375 nan 8.210 nan 0.000 0.410 68 E N 0.983 121.094 120.200 -0.148 0.000 2.318 68 E HA 0.165 4.516 4.350 0.001 0.000 0.265 68 E C -0.624 175.974 176.600 -0.003 0.000 1.069 68 E CA -0.122 56.253 56.400 -0.043 0.000 0.893 68 E CB 0.993 30.723 29.700 0.049 0.000 1.076 68 E HN 0.013 nan 8.360 nan 0.000 0.414 69 D N 0.705 121.109 120.400 0.005 0.000 2.333 69 D HA 0.004 4.644 4.640 0.001 0.000 0.225 69 D C 0.403 176.713 176.300 0.016 0.000 1.345 69 D CA -0.104 53.906 54.000 0.016 0.000 0.971 69 D CB 0.838 41.647 40.800 0.015 0.000 1.451 69 D HN 0.381 nan 8.370 nan 0.000 0.561 70 S N 1.449 117.161 115.700 0.021 0.000 2.370 70 S HA -0.101 4.370 4.470 0.001 0.000 0.226 70 S C 2.074 176.684 174.600 0.016 0.000 1.033 70 S CA 1.414 59.626 58.200 0.020 0.000 1.011 70 S CB -0.391 62.822 63.200 0.021 0.000 0.852 70 S HN 0.440 nan 8.310 nan 0.000 0.457 71 G N 1.902 110.711 108.800 0.015 0.000 2.418 71 G HA2 -0.209 3.752 3.960 0.001 0.000 0.217 71 G HA3 -0.209 3.752 3.960 0.001 0.000 0.217 71 G C 1.545 176.451 174.900 0.010 0.000 1.158 71 G CA 0.750 45.857 45.100 0.012 0.000 0.771 71 G HN 0.568 nan 8.290 nan 0.000 0.545 72 R N -0.127 120.379 120.500 0.011 0.000 2.073 72 R HA -0.032 4.309 4.340 0.001 0.000 0.234 72 R C 2.615 178.918 176.300 0.006 0.000 1.134 72 R CA 1.552 57.656 56.100 0.008 0.000 0.952 72 R CB -0.444 29.861 30.300 0.009 0.000 0.850 72 R HN 0.229 nan 8.270 nan 0.000 0.433 73 V N 1.609 121.529 119.914 0.010 0.000 2.407 73 V HA -0.195 3.926 4.120 0.001 0.000 0.248 73 V C 2.258 178.360 176.094 0.013 0.000 1.055 73 V CA 1.758 64.066 62.300 0.014 0.000 1.049 73 V CB -0.431 31.403 31.823 0.019 0.000 0.662 73 V HN 0.363 nan 8.190 nan 0.000 0.455 74 E N 0.007 120.214 120.200 0.012 0.000 2.110 74 E HA -0.236 4.115 4.350 0.001 0.000 0.193 74 E C 2.286 178.888 176.600 0.002 0.000 0.988 74 E CA 1.292 57.698 56.400 0.010 0.000 0.804 74 E CB -0.251 29.455 29.700 0.011 0.000 0.745 74 E HN 0.704 nan 8.360 nan 0.000 0.458 75 Q N 0.375 120.174 119.800 -0.001 0.000 2.050 75 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 75 Q C 2.314 178.303 176.000 -0.019 0.000 0.980 75 Q CA 1.265 57.063 55.803 -0.009 0.000 0.840 75 Q CB -0.150 28.583 28.738 -0.007 0.000 0.898 75 Q HN 0.360 nan 8.270 nan 0.000 0.424 76 Q N 0.364 120.154 119.800 -0.017 0.000 2.096 76 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 76 Q C 2.169 178.139 176.000 -0.050 0.000 0.982 76 Q CA 1.145 56.928 55.803 -0.032 0.000 0.850 76 Q CB -0.129 28.600 28.738 -0.016 0.000 0.901 76 Q HN 0.378 nan 8.270 nan 0.000 0.422 77 L N -0.005 121.205 121.223 -0.022 0.000 2.093 77 L HA -0.158 4.183 4.340 0.001 0.000 0.208 77 L C 2.513 179.364 176.870 -0.030 0.000 1.085 77 L CA 0.814 55.644 54.840 -0.017 0.000 0.755 77 L CB -0.585 41.488 42.059 0.023 0.000 0.904 77 L HN 0.221 nan 8.230 nan 0.000 0.435 78 A N 0.288 123.095 122.820 -0.022 0.000 1.902 78 A HA -0.275 4.046 4.320 0.001 0.000 0.217 78 A C 2.377 179.937 177.584 -0.041 0.000 1.181 78 A CA 2.125 54.148 52.037 -0.022 0.000 0.623 78 A CB -0.434 18.558 19.000 -0.015 0.000 0.818 78 A HN 0.337 nan 8.150 nan 0.000 0.443 79 K N -0.383 119.984 120.400 -0.055 0.000 2.057 79 K HA -0.033 4.288 4.320 0.001 0.000 0.206 79 K C 1.842 178.380 176.600 -0.103 0.000 1.050 79 K CA 1.260 57.505 56.287 -0.071 0.000 0.935 79 K CB -0.339 32.120 32.500 -0.070 0.000 0.715 79 K HN 0.430 nan 8.250 nan 0.000 0.439 80 L N 0.158 121.291 121.223 -0.149 0.000 2.079 80 L HA -0.142 4.199 4.340 0.001 0.000 0.210 80 L C 2.529 179.323 176.870 -0.128 0.000 1.081 80 L CA 1.529 56.234 54.840 -0.224 0.000 0.752 80 L CB -0.690 41.121 42.059 -0.413 0.000 0.896 80 L HN 0.454 nan 8.230 nan 0.000 0.433 81 G N -0.961 107.797 108.800 -0.069 0.000 2.422 81 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 81 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 81 G C 1.497 176.375 174.900 -0.036 0.000 1.146 81 G CA 0.308 45.393 45.100 -0.025 0.000 0.769 81 G HN 0.237 nan 8.290 nan 0.000 0.547 82 E N 1.129 121.299 120.200 -0.049 0.000 2.077 82 E HA -0.093 4.257 4.350 0.001 0.000 0.193 82 E C 2.229 178.787 176.600 -0.071 0.000 0.989 82 E CA 0.960 57.328 56.400 -0.053 0.000 0.800 82 E CB -0.284 29.386 29.700 -0.050 0.000 0.746 82 E HN 0.325 nan 8.360 nan 0.000 0.452 83 D N 0.756 121.107 120.400 -0.082 0.000 2.104 83 D HA -0.150 4.490 4.640 0.001 0.000 0.194 83 D C 1.866 178.114 176.300 -0.086 0.000 0.994 83 D CA 1.647 55.592 54.000 -0.092 0.000 0.830 83 D CB -0.363 40.374 40.800 -0.105 0.000 0.959 83 D HN 0.158 nan 8.370 nan 0.000 0.452 84 A N 1.186 123.970 122.820 -0.060 0.000 1.883 84 A HA -0.235 4.086 4.320 0.001 0.000 0.217 84 A C 2.209 179.751 177.584 -0.071 0.000 1.186 84 A CA 1.669 53.688 52.037 -0.031 0.000 0.624 84 A CB -0.558 18.453 19.000 0.018 0.000 0.822 84 A HN 0.136 nan 8.150 nan 0.000 0.444 85 R N 0.111 120.569 120.500 -0.070 0.000 2.083 85 R HA -0.147 4.193 4.340 0.001 0.000 0.237 85 R C 2.615 178.801 176.300 -0.190 0.000 1.137 85 R CA 1.880 57.929 56.100 -0.085 0.000 0.951 85 R CB -0.504 29.764 30.300 -0.053 0.000 0.851 85 R HN 0.742 nan 8.270 nan 0.000 0.434 86 S N 0.396 115.978 115.700 -0.196 0.000 2.447 86 S HA -0.153 4.318 4.470 0.001 0.000 0.233 86 S C 1.598 175.905 174.600 -0.488 0.000 1.006 86 S CA 0.922 58.956 58.200 -0.278 0.000 0.957 86 S CB -0.005 63.092 63.200 -0.172 0.000 0.773 86 S HN 0.377 nan 8.310 nan 0.000 0.507 87 Q N -0.105 119.463 119.800 -0.387 0.000 2.247 87 Q HA 0.167 4.507 4.340 0.001 0.000 0.204 87 Q C -0.643 175.214 176.000 -0.240 0.000 0.872 87 Q CA -0.127 55.468 55.803 -0.346 0.000 0.951 87 Q CB 0.114 28.754 28.738 -0.164 0.000 1.099 87 Q HN 0.646 nan 8.270 nan 0.000 0.501 88 H N -1.122 117.945 119.070 -0.005 0.000 2.839 88 H HA -0.171 4.386 4.556 0.001 0.000 0.298 88 H C -0.483 174.850 175.328 0.009 0.000 1.224 88 H CA 0.804 56.863 56.048 0.017 0.000 1.144 88 H CB -2.427 27.373 29.762 0.063 0.000 1.372 88 H HN 0.301 nan 8.280 nan 0.000 0.408 89 I N 0.758 121.336 120.570 0.012 0.000 2.460 89 I HA 0.105 4.276 4.170 0.001 0.000 0.298 89 I C 0.958 176.989 176.117 -0.144 0.000 0.989 89 I CA -0.790 60.435 61.300 -0.125 0.000 1.173 89 I CB 1.593 39.593 38.000 -0.000 0.000 1.338 89 I HN -0.062 nan 8.210 nan 0.000 0.456 90 D N 7.628 127.859 120.400 -0.280 0.000 2.426 90 D HA 0.023 4.664 4.640 0.001 0.000 0.261 90 D C -1.764 174.583 176.300 0.079 0.000 1.245 90 D CA -1.506 52.442 54.000 -0.087 0.000 0.917 90 D CB 1.270 42.035 40.800 -0.058 0.000 1.123 90 D HN 0.189 nan 8.370 nan 0.000 0.508 91 P HA -0.063 nan 4.420 nan 0.000 0.219 91 P C 0.687 178.064 177.300 0.129 0.000 1.150 91 P CA 0.597 63.749 63.100 0.087 0.000 0.814 91 P CB 0.387 32.113 31.700 0.043 0.000 0.787 92 D N -1.563 118.922 120.400 0.142 0.000 2.117 92 D HA -0.183 4.458 4.640 0.001 0.000 0.198 92 D C 1.882 178.301 176.300 0.198 0.000 0.982 92 D CA 1.135 55.222 54.000 0.145 0.000 0.828 92 D CB -1.054 39.826 40.800 0.132 0.000 0.967 92 D HN 0.203 nan 8.370 nan 0.000 0.464 93 Y N 1.667 122.059 120.300 0.153 0.000 2.128 93 Y HA -0.249 4.302 4.550 0.001 0.000 0.284 93 Y C 2.246 178.271 175.900 0.209 0.000 1.154 93 Y CA 1.349 59.574 58.100 0.208 0.000 1.149 93 Y CB -0.325 38.338 38.460 0.338 0.000 0.976 93 Y HN -0.214 nan 8.280 nan 0.000 0.505 94 V N -0.299 119.828 119.914 0.356 0.000 2.343 94 V HA -0.323 3.798 4.120 0.001 0.000 0.247 94 V C 2.254 178.512 176.094 0.273 0.000 1.051 94 V CA 2.406 64.909 62.300 0.338 0.000 1.036 94 V CB -1.033 30.972 31.823 0.303 0.000 0.654 94 V HN 0.523 nan 8.190 nan 0.000 0.451 95 T N -0.409 114.246 114.554 0.169 0.000 2.746 95 T HA -0.199 4.151 4.350 0.001 0.000 0.267 95 T C 2.065 176.828 174.700 0.104 0.000 1.039 95 T CA 1.485 63.663 62.100 0.129 0.000 1.142 95 T CB -0.233 68.686 68.868 0.084 0.000 0.866 95 T HN 0.421 nan 8.240 nan 0.000 0.444 96 R N 0.269 120.795 120.500 0.043 0.000 2.073 96 R HA -0.043 4.298 4.340 0.001 0.000 0.234 96 R C 2.547 178.819 176.300 -0.046 0.000 1.134 96 R CA 1.095 57.187 56.100 -0.013 0.000 0.952 96 R CB -0.785 29.484 30.300 -0.052 0.000 0.850 96 R HN 0.239 nan 8.270 nan 0.000 0.433 97 V N 0.354 120.202 119.914 -0.110 0.000 2.307 97 V HA -0.219 3.902 4.120 0.001 0.000 0.245 97 V C 1.903 177.924 176.094 -0.122 0.000 1.045 97 V CA 1.741 63.956 62.300 -0.141 0.000 1.024 97 V CB -0.437 31.250 31.823 -0.227 0.000 0.651 97 V HN 0.177 nan 8.190 nan 0.000 0.449 98 F N 0.301 120.255 119.950 0.007 0.000 2.325 98 F HA -0.085 4.443 4.527 0.001 0.000 0.299 98 F C 2.132 177.937 175.800 0.008 0.000 1.090 98 F CA 1.581 59.595 58.000 0.023 0.000 1.392 98 F CB -0.348 38.669 39.000 0.028 0.000 1.053 98 F HN 0.223 nan 8.300 nan 0.000 0.521 99 D N 0.296 120.779 120.400 0.138 0.000 2.097 99 D HA -0.192 4.449 4.640 0.001 0.000 0.195 99 D C 1.787 178.101 176.300 0.023 0.000 0.989 99 D CA 1.677 55.719 54.000 0.070 0.000 0.827 99 D CB -0.092 40.736 40.800 0.045 0.000 0.966 99 D HN 0.055 nan 8.370 nan 0.000 0.456 100 D N -0.282 120.110 120.400 -0.014 0.000 2.104 100 D HA -0.189 4.452 4.640 0.001 0.000 0.194 100 D C 1.953 178.218 176.300 -0.059 0.000 0.994 100 D CA 0.949 54.918 54.000 -0.052 0.000 0.830 100 D CB -0.525 40.220 40.800 -0.092 0.000 0.959 100 D HN 0.267 nan 8.370 nan 0.000 0.452 101 Q N 0.548 120.305 119.800 -0.071 0.000 2.061 101 Q HA -0.103 4.238 4.340 0.001 0.000 0.204 101 Q C 2.155 178.151 176.000 -0.007 0.000 0.984 101 Q CA 1.228 56.990 55.803 -0.068 0.000 0.846 101 Q CB -0.362 28.297 28.738 -0.133 0.000 0.902 101 Q HN 0.348 nan 8.270 nan 0.000 0.421 102 I N -0.458 120.135 120.570 0.038 0.000 2.252 102 I HA -0.239 3.932 4.170 0.001 0.000 0.245 102 I C 2.460 178.578 176.117 0.002 0.000 1.102 102 I CA 1.062 62.386 61.300 0.040 0.000 1.385 102 I CB -0.274 37.767 38.000 0.068 0.000 1.064 102 I HN 0.181 nan 8.210 nan 0.000 0.414 103 R N 0.778 121.277 120.500 -0.002 0.000 2.091 103 R HA -0.155 4.185 4.340 0.001 0.000 0.238 103 R C 2.461 178.742 176.300 -0.031 0.000 1.136 103 R CA 1.575 57.670 56.100 -0.009 0.000 0.959 103 R CB -0.448 29.846 30.300 -0.009 0.000 0.856 103 R HN 0.365 nan 8.270 nan 0.000 0.437 104 A N 0.248 123.037 122.820 -0.053 0.000 1.933 104 A HA -0.153 4.167 4.320 0.001 0.000 0.218 104 A C 2.135 179.654 177.584 -0.107 0.000 1.175 104 A CA 1.935 53.921 52.037 -0.085 0.000 0.628 104 A CB -0.696 18.245 19.000 -0.099 0.000 0.814 104 A HN 0.294 nan 8.150 nan 0.000 0.444 105 T N 0.005 114.510 114.554 -0.081 0.000 2.737 105 T HA -0.130 4.220 4.350 0.001 0.000 0.265 105 T C 1.744 176.376 174.700 -0.115 0.000 1.038 105 T CA 1.613 63.660 62.100 -0.088 0.000 1.144 105 T CB -0.276 68.570 68.868 -0.036 0.000 0.866 105 T HN 0.664 nan 8.240 nan 0.000 0.434 106 E N 1.144 121.285 120.200 -0.099 0.000 2.110 106 E HA -0.080 4.270 4.350 0.001 0.000 0.193 106 E C 2.553 179.097 176.600 -0.094 0.000 0.988 106 E CA 0.920 57.228 56.400 -0.152 0.000 0.804 106 E CB -0.246 29.401 29.700 -0.089 0.000 0.745 106 E HN 0.479 nan 8.360 nan 0.000 0.458 107 A N 1.188 123.993 122.820 -0.025 0.000 1.908 107 A HA -0.208 4.113 4.320 0.001 0.000 0.218 107 A C 2.173 179.708 177.584 -0.080 0.000 1.181 107 A CA 1.271 53.309 52.037 0.001 0.000 0.627 107 A CB -0.605 18.362 19.000 -0.054 0.000 0.818 107 A HN 0.151 nan 8.150 nan 0.000 0.445 108 I N -0.455 120.010 120.570 -0.175 0.000 2.202 108 I HA -0.261 3.910 4.170 0.001 0.000 0.242 108 I C 2.493 178.490 176.117 -0.201 0.000 1.091 108 I CA 1.628 62.785 61.300 -0.239 0.000 1.368 108 I CB -0.517 37.263 38.000 -0.366 0.000 1.058 108 I HN 0.423 nan 8.210 nan 0.000 0.410 109 E N 0.093 120.162 120.200 -0.218 0.000 2.097 109 E HA -0.261 4.089 4.350 0.001 0.000 0.196 109 E C 2.183 178.564 176.600 -0.366 0.000 1.000 109 E CA 1.616 57.835 56.400 -0.302 0.000 0.804 109 E CB -0.252 29.211 29.700 -0.395 0.000 0.740 109 E HN 0.461 nan 8.360 nan 0.000 0.454 110 Y N 0.679 120.815 120.300 -0.272 0.000 2.242 110 Y HA -0.181 4.370 4.550 0.001 0.000 0.291 110 Y C 2.823 178.630 175.900 -0.154 0.000 1.137 110 Y CA 1.149 59.122 58.100 -0.212 0.000 1.181 110 Y CB -0.563 37.807 38.460 -0.151 0.000 0.989 110 Y HN -0.015 nan 8.280 nan 0.000 0.527 111 S N -0.298 115.384 115.700 -0.030 0.000 2.368 111 S HA -0.169 4.302 4.470 0.001 0.000 0.225 111 S C 2.276 176.723 174.600 -0.255 0.000 1.030 111 S CA 1.000 59.133 58.200 -0.112 0.000 0.999 111 S CB -0.024 63.099 63.200 -0.128 0.000 0.844 111 S HN 0.242 nan 8.310 nan 0.000 0.459 112 R N 0.529 120.784 120.500 -0.409 0.000 2.083 112 R HA 0.005 4.345 4.340 0.001 0.000 0.237 112 R C 1.898 177.554 176.300 -1.073 0.000 1.137 112 R CA 1.193 56.706 56.100 -0.978 0.000 0.951 112 R CB -1.684 27.876 30.300 -1.234 0.000 0.851 112 R HN 0.459 nan 8.270 nan 0.000 0.434 113 F N 1.154 120.715 119.950 -0.649 0.000 2.161 113 F HA -0.188 4.340 4.527 0.002 0.000 0.300 113 F C 2.736 178.443 175.800 -0.155 0.000 1.089 113 F CA 1.313 59.179 58.000 -0.224 0.000 1.282 113 F CB -1.058 38.054 39.000 0.187 0.000 1.010 113 F HN 0.054 nan 8.300 nan 0.000 0.485 114 S N -0.126 115.595 115.700 0.034 0.000 2.353 114 S HA -0.202 4.269 4.470 0.001 0.000 0.222 114 S C 1.931 176.483 174.600 -0.079 0.000 1.035 114 S CA 1.824 60.027 58.200 0.006 0.000 1.025 114 S CB -0.414 62.778 63.200 -0.014 0.000 0.902 114 S HN 0.304 nan 8.310 nan 0.000 0.440 115 D N 0.354 120.619 120.400 -0.225 0.000 2.116 115 D HA -0.107 4.534 4.640 0.001 0.000 0.193 115 D C 1.642 177.888 176.300 -0.090 0.000 0.998 115 D CA 1.105 54.988 54.000 -0.196 0.000 0.836 115 D CB -0.406 40.200 40.800 -0.324 0.000 0.951 115 D HN 0.596 nan 8.370 nan 0.000 0.449 116 W N 1.306 122.393 121.300 -0.354 0.000 2.467 116 W HA 0.053 4.713 4.660 0.000 0.000 0.275 116 W C 2.091 178.426 176.519 -0.306 0.000 1.239 116 W CA -0.031 56.939 57.345 -0.625 0.000 1.266 116 W CB -0.625 27.890 29.460 -1.575 0.000 1.112 116 W HN -0.020 nan 8.180 nan 0.000 0.576 117 K N 0.611 121.075 120.400 0.106 0.000 2.057 117 K HA -0.087 4.234 4.320 0.001 0.000 0.207 117 K C 1.992 178.691 176.600 0.164 0.000 1.049 117 K CA 1.021 57.474 56.287 0.276 0.000 0.931 117 K CB -0.848 31.799 32.500 0.244 0.000 0.714 117 K HN 0.260 nan 8.250 nan 0.000 0.440 118 L N 0.262 121.544 121.223 0.098 0.000 2.072 118 L HA -0.122 4.219 4.340 0.001 0.000 0.205 118 L C 0.940 177.857 176.870 0.078 0.000 1.079 118 L CA 0.784 55.667 54.840 0.073 0.000 0.752 118 L CB -0.204 41.881 42.059 0.044 0.000 0.906 118 L HN 0.107 nan 8.230 nan 0.000 0.436 119 N N -0.614 118.138 118.700 0.087 0.000 2.750 119 N HA 0.153 4.894 4.740 0.001 0.000 0.253 119 N C -1.946 173.612 175.510 0.081 0.000 1.408 119 N CA -1.897 51.200 53.050 0.079 0.000 0.780 119 N CB 0.905 39.432 38.487 0.066 0.000 1.191 119 N HN -0.181 nan 8.380 nan 0.000 0.511 120 P HA -0.143 nan 4.420 nan 0.000 0.218 120 P C 0.987 178.296 177.300 0.017 0.000 1.148 120 P CA 0.903 64.083 63.100 0.132 0.000 0.822 120 P CB 0.249 32.078 31.700 0.215 0.000 0.784 121 A N 0.723 123.548 122.820 0.009 0.000 2.070 121 A HA -0.135 4.185 4.320 0.001 0.000 0.220 121 A C 2.331 179.870 177.584 -0.076 0.000 1.159 121 A CA 1.942 53.964 52.037 -0.025 0.000 0.656 121 A CB -1.346 17.652 19.000 -0.004 0.000 0.800 121 A HN 0.409 nan 8.150 nan 0.000 0.453 122 S N -0.390 115.260 115.700 -0.083 0.000 2.527 122 S HA 0.432 4.903 4.470 0.001 0.000 0.222 122 S C 1.002 175.393 174.600 -0.348 0.000 0.985 122 S CA 0.373 58.516 58.200 -0.094 0.000 0.921 122 S CB -0.602 62.628 63.200 0.051 0.000 0.772 122 S HN 0.924 nan 8.310 nan 0.000 0.529 123 A N 3.858 126.244 122.820 -0.723 0.000 2.545 123 A HA 0.495 4.816 4.320 0.001 0.000 0.253 123 A C -1.585 175.569 177.584 -0.718 0.000 1.074 123 A CA -0.993 50.177 52.037 -1.446 0.000 0.760 123 A CB -0.524 17.648 19.000 -1.381 0.000 1.005 123 A HN 0.441 nan 8.150 nan 0.000 0.506 128 P HA 0.123 nan 4.420 nan 0.000 0.342 128 P C -0.097 177.339 177.300 0.227 0.000 1.397 128 P CA 0.174 63.372 63.100 0.163 0.000 0.838 128 P CB 0.373 32.125 31.700 0.087 0.000 2.030 129 D N -1.161 119.307 120.400 0.112 0.000 2.372 129 D HA -0.009 4.632 4.640 0.001 0.000 0.243 129 D C 0.801 176.930 176.300 -0.284 0.000 1.297 129 D CA -0.117 53.825 54.000 -0.098 0.000 0.958 129 D CB -0.097 40.683 40.800 -0.033 0.000 1.114 129 D HN 0.167 nan 8.370 nan 0.000 0.496 130 L N 0.136 121.073 121.223 -0.476 0.000 2.653 130 L HA 0.054 4.395 4.340 0.001 0.000 0.231 130 L C 1.973 178.740 176.870 -0.172 0.000 1.153 130 L CA 0.156 54.784 54.840 -0.353 0.000 0.933 130 L CB -0.383 41.397 42.059 -0.465 0.000 1.175 130 L HN 0.477 nan 8.230 nan 0.000 0.473 131 S N 0.303 115.929 115.700 -0.124 0.000 2.383 131 S HA -0.169 4.302 4.470 0.001 0.000 0.227 131 S C 2.211 176.783 174.600 -0.045 0.000 1.026 131 S CA 0.859 59.017 58.200 -0.070 0.000 0.981 131 S CB -0.196 62.975 63.200 -0.048 0.000 0.818 131 S HN 0.366 nan 8.310 nan 0.000 0.472 132 A N 1.935 124.732 122.820 -0.037 0.000 1.877 132 A HA -0.028 4.292 4.320 0.001 0.000 0.216 132 A C 2.479 180.056 177.584 -0.012 0.000 1.186 132 A CA 1.973 54.000 52.037 -0.016 0.000 0.620 132 A CB -1.305 17.693 19.000 -0.004 0.000 0.822 132 A HN 0.548 nan 8.150 nan 0.000 0.443 133 S N -0.993 114.694 115.700 -0.023 0.000 2.368 133 S HA -0.162 4.309 4.470 0.001 0.000 0.225 133 S C 2.073 176.666 174.600 -0.011 0.000 1.030 133 S CA 1.453 59.647 58.200 -0.010 0.000 0.999 133 S CB -0.314 62.874 63.200 -0.020 0.000 0.844 133 S HN 0.665 nan 8.310 nan 0.000 0.459 134 R N 1.052 121.533 120.500 -0.031 0.000 2.073 134 R HA -0.069 4.272 4.340 0.001 0.000 0.234 134 R C 2.550 178.843 176.300 -0.012 0.000 1.134 134 R CA 1.683 57.768 56.100 -0.026 0.000 0.952 134 R CB -0.580 29.696 30.300 -0.041 0.000 0.850 134 R HN 0.337 nan 8.270 nan 0.000 0.433 135 S N -0.292 115.401 115.700 -0.011 0.000 2.359 135 S HA -0.161 4.310 4.470 0.001 0.000 0.224 135 S C 1.978 176.582 174.600 0.008 0.000 1.035 135 S CA 1.347 59.545 58.200 -0.004 0.000 1.018 135 S CB -0.338 62.860 63.200 -0.004 0.000 0.876 135 S HN 0.544 nan 8.310 nan 0.000 0.448 136 A N 1.925 124.753 122.820 0.013 0.000 1.877 136 A HA -0.009 4.312 4.320 0.001 0.000 0.216 136 A C 2.165 179.772 177.584 0.038 0.000 1.186 136 A CA 1.531 53.584 52.037 0.027 0.000 0.620 136 A CB -0.752 18.267 19.000 0.031 0.000 0.822 136 A HN 0.581 nan 8.150 nan 0.000 0.443 137 I N 0.360 120.951 120.570 0.035 0.000 2.226 137 I HA -0.209 3.962 4.170 0.001 0.000 0.245 137 I C 1.798 177.940 176.117 0.041 0.000 1.100 137 I CA 1.720 63.050 61.300 0.049 0.000 1.374 137 I CB -1.302 36.722 38.000 0.039 0.000 1.057 137 I HN 0.311 nan 8.210 nan 0.000 0.413 138 D N 0.627 121.037 120.400 0.017 0.000 2.117 138 D HA -0.110 4.531 4.640 0.001 0.000 0.197 138 D C 2.384 178.694 176.300 0.017 0.000 0.987 138 D CA 1.217 55.219 54.000 0.004 0.000 0.829 138 D CB -0.005 40.790 40.800 -0.008 0.000 0.961 138 D HN 0.182 nan 8.370 nan 0.000 0.460 139 S N 0.275 115.990 115.700 0.025 0.000 2.368 139 S HA -0.044 4.427 4.470 0.001 0.000 0.224 139 S C 2.207 176.840 174.600 0.055 0.000 1.029 139 S CA 0.477 58.696 58.200 0.032 0.000 0.988 139 S CB -0.123 63.094 63.200 0.029 0.000 0.838 139 S HN 0.217 nan 8.310 nan 0.000 0.462 140 L N 1.641 122.907 121.223 0.072 0.000 2.093 140 L HA -0.082 4.259 4.340 0.001 0.000 0.208 140 L C 2.199 179.161 176.870 0.154 0.000 1.085 140 L CA 0.699 55.602 54.840 0.105 0.000 0.755 140 L CB -0.632 41.492 42.059 0.110 0.000 0.904 140 L HN 0.216 nan 8.230 nan 0.000 0.435 141 N N 0.417 119.204 118.700 0.144 0.000 2.069 141 N HA -0.238 4.502 4.740 0.001 0.000 0.191 141 N C 1.670 177.256 175.510 0.127 0.000 1.031 141 N CA 1.743 54.888 53.050 0.158 0.000 0.852 141 N CB -0.598 37.877 38.487 -0.020 0.000 1.018 141 N HN 0.314 nan 8.380 nan 0.000 0.423 142 N N 1.130 119.869 118.700 0.065 0.000 2.120 142 N HA -0.141 4.599 4.740 0.001 0.000 0.188 142 N C 1.735 177.295 175.510 0.084 0.000 1.024 142 N CA 1.051 54.130 53.050 0.049 0.000 0.852 142 N CB -0.039 38.460 38.487 0.020 0.000 1.003 142 N HN 0.203 nan 8.380 nan 0.000 0.424 143 R N -0.228 120.329 120.500 0.095 0.000 2.073 143 R HA -0.088 4.253 4.340 0.001 0.000 0.234 143 R C 2.135 178.518 176.300 0.138 0.000 1.134 143 R CA 1.650 57.812 56.100 0.103 0.000 0.952 143 R CB -0.179 30.177 30.300 0.093 0.000 0.850 143 R HN 0.328 nan 8.270 nan 0.000 0.433 144 M N 0.366 120.072 119.600 0.176 0.000 2.086 144 M HA -0.194 4.286 4.480 0.001 0.000 0.261 144 M C 2.294 178.730 176.300 0.226 0.000 1.067 144 M CA 1.669 57.089 55.300 0.201 0.000 1.116 144 M CB -0.271 32.492 32.600 0.272 0.000 1.348 144 M HN 0.207 nan 8.290 nan 0.000 0.407 145 L N -0.117 121.256 121.223 0.250 0.000 2.083 145 L HA -0.202 4.139 4.340 0.001 0.000 0.209 145 L C 2.852 179.848 176.870 0.210 0.000 1.083 145 L CA 1.540 56.517 54.840 0.228 0.000 0.752 145 L CB -0.812 41.332 42.059 0.143 0.000 0.899 145 L HN 0.454 nan 8.230 nan 0.000 0.433 146 S N -0.872 114.928 115.700 0.167 0.000 2.383 146 S HA -0.226 4.245 4.470 0.001 0.000 0.229 146 S C 1.920 176.671 174.600 0.252 0.000 1.030 146 S CA 0.916 59.217 58.200 0.168 0.000 1.002 146 S CB -0.235 63.027 63.200 0.104 0.000 0.829 146 S HN 0.407 nan 8.310 nan 0.000 0.467 147 Q N 0.955 120.900 119.800 0.242 0.000 2.187 147 Q HA 0.250 4.591 4.340 0.001 0.000 0.199 147 Q C 2.336 178.527 176.000 0.317 0.000 0.957 147 Q CA 0.876 56.869 55.803 0.318 0.000 0.857 147 Q CB -0.546 28.335 28.738 0.237 0.000 0.929 147 Q HN 0.651 nan 8.270 nan 0.000 0.453 148 I N -0.694 120.026 120.570 0.251 0.000 2.208 148 I HA -0.270 3.901 4.170 0.001 0.000 0.245 148 I C 2.167 178.450 176.117 0.276 0.000 1.097 148 I CA 1.298 62.758 61.300 0.267 0.000 1.363 148 I CB -0.329 37.862 38.000 0.318 0.000 1.051 148 I HN 0.243 nan 8.210 nan 0.000 0.413 149 W N 1.845 123.206 121.300 0.101 0.000 2.355 149 W HA -0.259 4.402 4.660 0.001 0.000 0.309 149 W C 2.914 179.461 176.519 0.046 0.000 1.206 149 W CA 2.169 59.534 57.345 0.033 0.000 1.284 149 W CB -0.178 29.276 29.460 -0.011 0.000 1.145 149 W HN 0.192 nan 8.180 nan 0.000 0.502 150 S N -1.896 113.962 115.700 0.265 0.000 2.522 150 S HA -0.082 4.389 4.470 0.001 0.000 0.227 150 S C 1.011 175.364 174.600 -0.412 0.000 0.986 150 S CA 0.837 59.026 58.200 -0.017 0.000 0.929 150 S CB -0.598 62.610 63.200 0.014 0.000 0.769 150 S HN 0.405 nan 8.310 nan 0.000 0.529 151 H N -1.034 118.055 119.070 0.031 0.000 2.512 151 H HA 0.184 4.741 4.556 0.001 0.000 0.276 151 H C 0.749 176.055 175.328 -0.037 0.000 1.126 151 H CA -0.557 55.486 56.048 -0.009 0.000 1.060 151 H CB -0.293 29.470 29.762 0.001 0.000 1.646 151 H HN 0.516 nan 8.280 nan 0.000 0.571 152 W N 1.933 123.106 121.300 -0.212 0.000 2.338 152 W HA -0.228 4.432 4.660 0.001 0.000 0.304 152 W C 1.260 177.658 176.519 -0.202 0.000 1.212 152 W CA 1.529 58.714 57.345 -0.268 0.000 1.264 152 W CB 0.115 29.334 29.460 -0.401 0.000 1.142 152 W HN 0.097 nan 8.180 nan 0.000 0.512 153 S N 0.983 116.600 115.700 -0.138 0.000 2.368 153 S HA -0.238 4.232 4.470 0.001 0.000 0.225 153 S C 1.651 176.128 174.600 -0.204 0.000 1.030 153 S CA 1.603 59.690 58.200 -0.188 0.000 0.999 153 S CB -0.778 62.366 63.200 -0.094 0.000 0.844 153 S HN 0.280 nan 8.310 nan 0.000 0.459 154 L N 1.827 122.978 121.223 -0.120 0.000 2.056 154 L HA 0.088 4.429 4.340 0.001 0.000 0.207 154 L C 1.793 178.575 176.870 -0.147 0.000 1.078 154 L CA 1.563 56.352 54.840 -0.085 0.000 0.749 154 L CB -0.679 41.383 42.059 0.006 0.000 0.901 154 L HN 0.267 nan 8.230 nan 0.000 0.433 155 L N -0.853 120.238 121.223 -0.221 0.000 2.353 155 L HA -0.123 4.217 4.340 0.001 0.000 0.220 155 L C 1.829 178.466 176.870 -0.388 0.000 1.133 155 L CA 0.950 55.623 54.840 -0.277 0.000 0.798 155 L CB -0.478 41.374 42.059 -0.344 0.000 0.922 155 L HN 0.236 nan 8.230 nan 0.000 0.445 156 S N -0.991 114.422 115.700 -0.478 0.000 2.540 156 S HA 0.338 4.809 4.470 0.001 0.000 0.218 156 S C 0.707 175.173 174.600 -0.224 0.000 0.977 156 S CA -0.012 57.934 58.200 -0.423 0.000 0.918 156 S CB 0.364 63.233 63.200 -0.551 0.000 0.806 156 S HN 0.330 nan 8.310 nan 0.000 0.496 157 A N 2.031 124.748 122.820 -0.172 0.000 2.294 157 A HA 0.676 4.997 4.320 0.001 0.000 0.330 157 A C -1.986 175.554 177.584 -0.072 0.000 1.133 157 A CA -1.759 50.214 52.037 -0.106 0.000 0.836 157 A CB 0.430 19.376 19.000 -0.089 0.000 1.190 157 A HN 0.004 nan 8.150 nan 0.000 0.492 158 P HA -0.072 nan 4.420 nan 0.000 0.219 158 P C 1.261 178.542 177.300 -0.031 0.000 1.146 158 P CA 1.498 64.575 63.100 -0.037 0.000 0.808 158 P CB 0.244 31.926 31.700 -0.030 0.000 0.779 159 S N -1.653 114.028 115.700 -0.031 0.000 2.522 159 S HA -0.107 4.364 4.470 0.001 0.000 0.227 159 S C 1.915 176.503 174.600 -0.021 0.000 0.986 159 S CA 0.444 58.631 58.200 -0.023 0.000 0.929 159 S CB -1.350 61.838 63.200 -0.020 0.000 0.769 159 S HN 0.292 nan 8.310 nan 0.000 0.529 160 c N 2.134 120.718 118.600 -0.028 0.000 2.398 160 c HA -0.161 4.410 4.570 0.001 0.000 0.276 160 c C 2.905 176.995 174.090 -0.001 0.000 1.222 160 c CA 1.165 57.484 56.329 -0.016 0.000 1.746 160 c CB -1.399 41.097 42.510 -0.025 0.000 2.039 160 c HN 0.626 nan 8.230 nan 0.000 0.470 161 A N 0.155 122.971 122.820 -0.007 0.000 1.883 161 A HA 0.065 4.386 4.320 0.001 0.000 0.217 161 A C 2.466 180.045 177.584 -0.008 0.000 1.186 161 A CA 2.450 54.483 52.037 -0.006 0.000 0.624 161 A CB -1.181 17.812 19.000 -0.012 0.000 0.822 161 A HN 0.869 nan 8.150 nan 0.000 0.444 162 A N -1.324 121.490 122.820 -0.009 0.000 1.898 162 A HA -0.135 4.186 4.320 0.001 0.000 0.216 162 A C 2.105 179.685 177.584 -0.006 0.000 1.181 162 A CA 1.605 53.636 52.037 -0.009 0.000 0.620 162 A CB -0.435 18.559 19.000 -0.009 0.000 0.819 162 A HN 0.471 nan 8.150 nan 0.000 0.442 163 Q N -0.749 119.048 119.800 -0.005 0.000 2.119 163 Q HA -0.127 4.214 4.340 0.001 0.000 0.201 163 Q C 2.054 178.055 176.000 0.002 0.000 0.972 163 Q CA 1.257 57.057 55.803 -0.005 0.000 0.847 163 Q CB -0.748 27.984 28.738 -0.010 0.000 0.903 163 Q HN 0.580 nan 8.270 nan 0.000 0.433 164 L N 1.573 122.804 121.223 0.014 0.000 2.017 164 L HA -0.152 4.189 4.340 0.001 0.000 0.208 164 L C 1.463 178.332 176.870 -0.002 0.000 1.073 164 L CA 1.944 56.798 54.840 0.024 0.000 0.745 164 L CB -0.709 41.371 42.059 0.036 0.000 0.894 164 L HN 0.021 nan 8.230 nan 0.000 0.432 165 D N -0.531 119.863 120.400 -0.011 0.000 2.123 165 D HA -0.230 4.411 4.640 0.001 0.000 0.196 165 D C 2.304 178.598 176.300 -0.010 0.000 0.992 165 D CA 1.384 55.374 54.000 -0.016 0.000 0.833 165 D CB -0.113 40.678 40.800 -0.016 0.000 0.954 165 D HN 0.347 nan 8.370 nan 0.000 0.455 166 R N 0.581 121.077 120.500 -0.006 0.000 2.073 166 R HA -0.096 4.245 4.340 0.001 0.000 0.234 166 R C 2.158 178.458 176.300 -0.001 0.000 1.134 166 R CA 1.523 57.621 56.100 -0.003 0.000 0.952 166 R CB -0.179 30.119 30.300 -0.002 0.000 0.850 166 R HN 0.100 nan 8.270 nan 0.000 0.433 167 A N 1.134 123.954 122.820 0.001 0.000 1.883 167 A HA -0.203 4.118 4.320 0.001 0.000 0.217 167 A C 1.998 179.586 177.584 0.007 0.000 1.186 167 A CA 1.779 53.820 52.037 0.006 0.000 0.624 167 A CB -0.402 18.607 19.000 0.014 0.000 0.822 167 A HN 0.362 nan 8.150 nan 0.000 0.444 168 K N -0.887 119.512 120.400 -0.002 0.000 2.026 168 K HA -0.171 4.150 4.320 0.001 0.000 0.208 168 K C 2.400 178.998 176.600 -0.004 0.000 1.048 168 K CA 1.504 57.785 56.287 -0.010 0.000 0.929 168 K CB -0.228 32.254 32.500 -0.029 0.000 0.713 168 K HN 0.478 nan 8.250 nan 0.000 0.439 169 R N 1.189 121.686 120.500 -0.004 0.000 2.096 169 R HA -0.205 4.136 4.340 0.001 0.000 0.240 169 R C 1.369 177.673 176.300 0.006 0.000 1.139 169 R CA 2.223 58.323 56.100 -0.001 0.000 0.952 169 R CB -0.140 30.160 30.300 -0.001 0.000 0.854 169 R HN 0.164 nan 8.270 nan 0.000 0.436 170 D N 0.112 120.517 120.400 0.008 0.000 2.149 170 D HA -0.104 4.537 4.640 0.001 0.000 0.201 170 D C 1.863 178.172 176.300 0.016 0.000 0.972 170 D CA 0.808 54.815 54.000 0.012 0.000 0.835 170 D CB -0.028 40.779 40.800 0.011 0.000 0.966 170 D HN 0.224 nan 8.370 nan 0.000 0.476 171 I N 0.629 121.208 120.570 0.015 0.000 2.353 171 I HA -0.129 4.042 4.170 0.001 0.000 0.248 171 I C 2.483 178.610 176.117 0.017 0.000 1.119 171 I CA 0.454 61.766 61.300 0.019 0.000 1.417 171 I CB -1.081 36.932 38.000 0.023 0.000 1.078 171 I HN -0.106 nan 8.210 nan 0.000 0.421 172 V N 1.111 121.032 119.914 0.012 0.000 2.324 172 V HA -0.303 3.818 4.120 0.001 0.000 0.250 172 V C 2.804 178.909 176.094 0.019 0.000 1.060 172 V CA 2.145 64.449 62.300 0.007 0.000 1.042 172 V CB -0.753 31.070 31.823 -0.000 0.000 0.650 172 V HN 0.384 nan 8.190 nan 0.000 0.450 173 R N 0.493 121.010 120.500 0.029 0.000 2.062 173 R HA -0.144 4.196 4.340 0.001 0.000 0.231 173 R C 2.632 178.966 176.300 0.056 0.000 1.136 173 R CA 1.819 57.949 56.100 0.049 0.000 0.948 173 R CB -0.353 29.968 30.300 0.035 0.000 0.845 173 R HN 0.672 nan 8.270 nan 0.000 0.430 174 S N 0.153 115.874 115.700 0.036 0.000 2.402 174 S HA -0.096 4.375 4.470 0.001 0.000 0.229 174 S C 1.746 176.368 174.600 0.037 0.000 1.021 174 S CA 0.814 59.033 58.200 0.031 0.000 0.974 174 S CB -0.192 63.021 63.200 0.022 0.000 0.800 174 S HN 0.388 nan 8.310 nan 0.000 0.484 175 R N -0.218 120.303 120.500 0.035 0.000 2.334 175 R HA 0.170 4.511 4.340 0.001 0.000 0.216 175 R C 0.016 176.349 176.300 0.056 0.000 0.905 175 R CA 0.425 56.538 56.100 0.022 0.000 1.064 175 R CB -0.320 29.973 30.300 -0.011 0.000 1.046 175 R HN 0.617 nan 8.270 nan 0.000 0.508 176 H N 0.867 119.914 119.070 -0.039 0.000 2.604 176 H HA -0.161 4.396 4.556 0.001 0.000 0.321 176 H C -0.930 174.366 175.328 -0.053 0.000 1.132 176 H CA 0.080 56.106 56.048 -0.038 0.000 1.129 176 H CB -1.599 28.140 29.762 -0.037 0.000 1.526 176 H HN 0.144 nan 8.280 nan 0.000 0.415 177 L N 1.876 123.006 121.223 -0.156 0.000 2.410 177 L HA 0.138 4.479 4.340 0.001 0.000 0.273 177 L C 1.187 177.945 176.870 -0.187 0.000 1.152 177 L CA 0.252 54.998 54.840 -0.157 0.000 0.855 177 L CB 0.348 42.393 42.059 -0.024 0.000 1.129 177 L HN 0.552 nan 8.230 nan 0.000 0.463 178 D N 1.066 121.380 120.400 -0.143 0.000 2.414 178 D HA 0.025 4.666 4.640 0.001 0.000 0.259 178 D C 1.171 177.467 176.300 -0.008 0.000 1.269 178 D CA -0.122 53.818 54.000 -0.100 0.000 1.028 178 D CB 0.492 41.254 40.800 -0.064 0.000 1.093 178 D HN 0.499 nan 8.370 nan 0.000 0.545 179 S N -0.592 115.099 115.700 -0.016 0.000 2.383 179 S HA -0.233 4.237 4.470 0.001 0.000 0.229 179 S C 1.888 176.486 174.600 -0.005 0.000 1.030 179 S CA 1.006 59.199 58.200 -0.012 0.000 1.002 179 S CB -0.702 62.487 63.200 -0.019 0.000 0.829 179 S HN 0.502 nan 8.310 nan 0.000 0.467 180 L N 0.507 121.736 121.223 0.009 0.000 2.005 180 L HA 0.079 4.420 4.340 0.001 0.000 0.207 180 L C 2.275 179.099 176.870 -0.077 0.000 1.072 180 L CA 1.731 56.546 54.840 -0.042 0.000 0.744 180 L CB -1.155 40.875 42.059 -0.049 0.000 0.895 180 L HN 0.252 nan 8.230 nan 0.000 0.433 181 Y N 0.120 120.384 120.300 -0.061 0.000 2.274 181 Y HA -0.234 4.316 4.550 0.001 0.000 0.290 181 Y C 2.719 178.583 175.900 -0.059 0.000 1.145 181 Y CA 1.793 59.860 58.100 -0.056 0.000 1.203 181 Y CB -0.393 38.035 38.460 -0.053 0.000 0.984 181 Y HN 0.383 nan 8.280 nan 0.000 0.533 182 Q N -0.321 119.521 119.800 0.070 0.000 2.050 182 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 182 Q C 2.282 178.264 176.000 -0.030 0.000 0.980 182 Q CA 1.627 57.436 55.803 0.010 0.000 0.840 182 Q CB -0.200 28.534 28.738 -0.006 0.000 0.898 182 Q HN 0.462 nan 8.270 nan 0.000 0.424 183 R N 0.245 120.717 120.500 -0.046 0.000 2.081 183 R HA -0.111 4.229 4.340 0.001 0.000 0.235 183 R C 2.318 178.564 176.300 -0.090 0.000 1.131 183 R CA 1.233 57.292 56.100 -0.068 0.000 0.960 183 R CB -0.434 29.824 30.300 -0.071 0.000 0.856 183 R HN 0.211 nan 8.270 nan 0.000 0.436 184 A N 1.115 123.864 122.820 -0.117 0.000 1.902 184 A HA -0.161 4.160 4.320 0.001 0.000 0.217 184 A C 2.075 179.593 177.584 -0.110 0.000 1.181 184 A CA 1.129 53.080 52.037 -0.145 0.000 0.623 184 A CB -0.449 18.400 19.000 -0.251 0.000 0.818 184 A HN 0.222 nan 8.150 nan 0.000 0.443 185 L N -0.381 120.797 121.223 -0.074 0.000 2.093 185 L HA -0.083 4.258 4.340 0.001 0.000 0.208 185 L C 2.487 179.279 176.870 -0.130 0.000 1.085 185 L CA 2.586 57.382 54.840 -0.075 0.000 0.755 185 L CB -0.922 41.120 42.059 -0.029 0.000 0.904 185 L HN 0.372 nan 8.230 nan 0.000 0.435 186 T N -1.225 113.262 114.554 -0.112 0.000 2.708 186 T HA -0.172 4.179 4.350 0.001 0.000 0.266 186 T C 1.731 176.340 174.700 -0.152 0.000 1.037 186 T CA 1.975 63.998 62.100 -0.128 0.000 1.146 186 T CB -0.418 68.395 68.868 -0.093 0.000 0.865 186 T HN 0.405 nan 8.240 nan 0.000 0.435 187 T N 2.091 116.568 114.554 -0.129 0.000 2.684 187 T HA -0.085 4.266 4.350 0.001 0.000 0.267 187 T C 2.332 176.937 174.700 -0.158 0.000 1.036 187 T CA 1.266 63.292 62.100 -0.124 0.000 1.148 187 T CB -0.573 68.235 68.868 -0.100 0.000 0.863 187 T HN 0.430 nan 8.240 nan 0.000 0.436 188 A N 1.357 124.073 122.820 -0.174 0.000 2.019 188 A HA -0.077 4.244 4.320 0.001 0.000 0.219 188 A C 2.367 179.743 177.584 -0.348 0.000 1.164 188 A CA 1.935 53.853 52.037 -0.199 0.000 0.644 188 A CB -0.709 18.199 19.000 -0.154 0.000 0.805 188 A HN 0.630 nan 8.150 nan 0.000 0.449 189 T N -2.560 111.695 114.554 -0.498 0.000 3.044 189 T HA 0.098 4.449 4.350 0.001 0.000 0.260 189 T C 1.472 175.790 174.700 -0.637 0.000 1.019 189 T CA 0.443 61.917 62.100 -1.043 0.000 0.921 189 T CB -0.097 68.181 68.868 -0.983 0.000 1.053 189 T HN 0.694 nan 8.240 nan 0.000 0.533 190 Q N 1.283 120.888 119.800 -0.325 0.000 2.437 190 Q HA 0.082 4.423 4.340 0.001 0.000 0.210 190 Q C 1.293 177.229 176.000 -0.108 0.000 0.972 190 Q CA 1.071 56.766 55.803 -0.179 0.000 0.903 190 Q CB -0.304 28.358 28.738 -0.127 0.000 0.967 190 Q HN 0.425 nan 8.270 nan 0.000 0.486 191 S N -0.315 115.329 115.700 -0.094 0.000 2.554 191 S HA 0.138 4.609 4.470 0.001 0.000 0.226 191 S C 0.409 175.065 174.600 0.093 0.000 0.980 191 S CA -0.555 57.630 58.200 -0.024 0.000 0.939 191 S CB 0.006 63.158 63.200 -0.080 0.000 0.832 191 S HN 0.329 nan 8.310 nan 0.000 0.486 192 Y N 1.589 121.856 120.300 -0.056 0.000 2.128 192 Y HA -0.052 4.499 4.550 0.001 0.000 0.284 192 Y C 1.410 177.390 175.900 0.133 0.000 1.154 192 Y CA -1.016 57.118 58.100 0.057 0.000 1.149 192 Y CB -0.915 37.565 38.460 0.032 0.000 0.976 192 Y HN 0.213 nan 8.280 nan 0.000 0.505 193 c N 2.650 121.379 118.600 0.215 0.000 2.394 193 c HA 0.293 4.863 4.570 0.001 0.000 0.362 193 c C 0.422 174.552 174.090 0.066 0.000 1.268 193 c CA -1.165 55.221 56.329 0.095 0.000 1.828 193 c CB -0.799 41.739 42.510 0.047 0.000 2.442 193 c HN 0.339 nan 8.230 nan 0.000 0.549 194 Q N 1.743 121.551 119.800 0.013 0.000 2.306 194 Q HA 0.502 4.843 4.340 0.001 0.000 0.241 194 Q C 0.296 176.286 176.000 -0.017 0.000 0.948 194 Q CA -0.301 55.508 55.803 0.009 0.000 0.886 194 Q CB 0.990 29.676 28.738 -0.088 0.000 1.227 194 Q HN 0.882 nan 8.270 nan 0.000 0.457 195 A N 2.197 125.020 122.820 0.004 0.000 2.483 195 A HA 0.276 4.596 4.320 0.001 0.000 0.238 195 A C -0.199 177.372 177.584 -0.021 0.000 1.070 195 A CA -0.152 51.883 52.037 -0.004 0.000 0.770 195 A CB 0.075 19.081 19.000 0.010 0.000 1.008 195 A HN 0.626 nan 8.150 nan 0.000 0.497 196 L N 1.870 123.080 121.223 -0.022 0.000 2.375 196 L HA 0.410 4.750 4.340 0.001 0.000 0.268 196 L C -1.956 174.904 176.870 -0.017 0.000 1.058 196 L CA -2.039 52.784 54.840 -0.028 0.000 0.803 196 L CB 0.336 42.377 42.059 -0.029 0.000 1.212 196 L HN 0.470 nan 8.230 nan 0.000 0.451 197 P HA 0.051 nan 4.420 nan 0.000 0.264 197 P C -2.012 175.283 177.300 -0.008 0.000 1.183 197 P CA -0.647 62.447 63.100 -0.010 0.000 0.763 197 P CB -0.007 31.686 31.700 -0.011 0.000 0.807 198 P HA 0.164 nan 4.420 nan 0.000 0.249 198 P C -1.212 176.085 177.300 -0.004 0.000 1.229 198 P CA 0.608 63.706 63.100 -0.004 0.000 0.788 198 P CB 0.747 32.446 31.700 -0.001 0.000 1.072 199 A N 0.000 122.817 122.820 -0.005 0.000 2.254 199 A HA 0.000 4.321 4.320 0.001 0.000 0.244 199 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 199 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 199 A HN 0.000 nan 8.150 nan 0.000 0.486