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 3d72_1_B DATA FIRST_RESID 36 DATA SEQUENCE MHTLYAPGGY DIMGYLIQIM NRPNPQVELG PVDTSVALIL CDLKQKDTPI DATA SEQUENCE VYASEAFLYM TGYSNAEVLG RNCRFLQSPD GMVKPKSTRK YVDSNTINTM DATA SEQUENCE RKAIDRNAEV QVEVVNFKKN GQRFVNFLTM IPVRDETGEY RYSMGFQCE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 176.314 176.300 0.023 0.000 1.140 36 M CA 0.000 55.314 55.300 0.024 0.000 0.988 36 M CB 0.000 32.604 32.600 0.007 0.000 1.302 37 H N 2.374 121.434 119.070 -0.017 0.000 2.741 37 H HA 0.365 4.921 4.556 -0.000 0.000 0.282 37 H C -1.094 174.208 175.328 -0.043 0.000 1.122 37 H CA 0.410 56.447 56.048 -0.018 0.000 1.293 37 H CB 0.751 30.505 29.762 -0.014 0.000 1.415 37 H HN 0.523 nan 8.280 nan 0.000 0.472 38 T N 7.255 121.748 114.554 -0.101 0.000 2.747 38 T HA 0.236 4.587 4.350 0.001 0.000 0.301 38 T C 0.660 175.296 174.700 -0.107 0.000 0.952 38 T CA -0.630 61.390 62.100 -0.133 0.000 0.983 38 T CB -0.085 68.672 68.868 -0.184 0.000 0.930 38 T HN 0.416 nan 8.240 nan 0.000 0.494 39 L N 4.293 125.487 121.223 -0.047 0.000 2.313 39 L HA 0.442 4.783 4.340 0.001 0.000 0.282 39 L C -0.370 176.417 176.870 -0.137 0.000 1.092 39 L CA -0.806 54.046 54.840 0.020 0.000 0.831 39 L CB -0.143 41.945 42.059 0.049 0.000 1.159 39 L HN 0.528 nan 8.230 nan 0.000 0.442 40 Y N 1.686 121.957 120.300 -0.047 0.000 2.323 40 Y HA 0.486 5.038 4.550 0.002 0.000 0.331 40 Y C 0.516 176.390 175.900 -0.042 0.000 1.092 40 Y CA -0.480 57.572 58.100 -0.081 0.000 1.150 40 Y CB 1.913 40.314 38.460 -0.098 0.000 1.200 40 Y HN 0.680 nan 8.280 nan 0.000 0.472 41 A N 5.870 128.742 122.820 0.087 0.000 2.294 41 A HA 0.428 4.748 4.320 0.001 0.000 0.316 41 A C -1.987 175.737 177.584 0.234 0.000 1.359 41 A CA -1.573 50.527 52.037 0.105 0.000 0.956 41 A CB -0.321 18.615 19.000 -0.107 0.000 1.155 41 A HN 0.758 nan 8.150 nan 0.000 0.544 42 P HA -0.261 nan 4.420 nan 0.000 0.102 42 P C 0.924 178.319 177.300 0.158 0.000 1.144 42 P CA 2.288 65.493 63.100 0.176 0.000 0.882 42 P CB -0.557 31.262 31.700 0.199 0.000 1.516 43 G N -3.739 105.129 108.800 0.113 0.000 2.801 43 G HA2 0.427 4.388 3.960 0.001 0.000 0.191 43 G HA3 0.427 4.388 3.960 0.001 0.000 0.191 43 G C 0.740 175.413 174.900 -0.378 0.000 1.223 43 G CA 0.665 45.739 45.100 -0.043 0.000 0.904 43 G HN 0.524 nan 8.290 nan 0.000 0.789 44 G N -0.542 108.067 108.800 -0.317 0.000 2.145 44 G HA2 -0.187 3.774 3.960 0.001 0.000 0.145 44 G HA3 -0.187 3.774 3.960 0.001 0.000 0.145 44 G C -0.232 174.559 174.900 -0.182 0.000 1.017 44 G CA -0.432 44.419 45.100 -0.416 0.000 0.682 44 G HN 0.412 nan 8.290 nan 0.000 0.504 45 Y N 0.732 121.170 120.300 0.230 0.000 2.327 45 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 45 Y C 0.617 176.439 175.900 -0.129 0.000 1.035 45 Y CA -0.969 57.189 58.100 0.096 0.000 1.165 45 Y CB 1.365 39.767 38.460 -0.096 0.000 1.181 45 Y HN 0.080 nan 8.280 nan 0.000 0.494 46 D N 4.029 124.250 120.400 -0.298 0.000 2.688 46 D HA 0.062 4.703 4.640 0.001 0.000 0.228 46 D C 0.993 176.782 176.300 -0.851 0.000 1.116 46 D CA 0.222 53.715 54.000 -0.845 0.000 1.023 46 D CB -0.037 40.191 40.800 -0.953 0.000 1.100 46 D HN 0.427 nan 8.370 nan 0.000 0.487 47 I N 1.227 121.504 120.570 -0.488 0.000 2.208 47 I HA -0.280 3.891 4.170 0.001 0.000 0.245 47 I C 2.198 178.183 176.117 -0.220 0.000 1.097 47 I CA 1.046 62.150 61.300 -0.327 0.000 1.363 47 I CB -0.658 37.067 38.000 -0.460 0.000 1.051 47 I HN 0.444 nan 8.210 nan 0.000 0.413 48 M N 0.236 119.690 119.600 -0.244 0.000 2.117 48 M HA -0.107 4.374 4.480 0.001 0.000 0.262 48 M C 2.364 178.579 176.300 -0.142 0.000 1.065 48 M CA 1.918 57.131 55.300 -0.145 0.000 1.114 48 M CB -0.924 31.594 32.600 -0.137 0.000 1.361 48 M HN 0.315 nan 8.290 nan 0.000 0.408 49 G N -0.496 108.139 108.800 -0.274 0.000 2.442 49 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 49 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 49 G C 1.081 175.946 174.900 -0.058 0.000 1.141 49 G CA 0.774 45.740 45.100 -0.224 0.000 0.763 49 G HN 0.336 nan 8.290 nan 0.000 0.554 50 Y N 0.491 120.767 120.300 -0.040 0.000 2.314 50 Y HA 0.140 4.691 4.550 0.002 0.000 0.293 50 Y C 2.733 178.658 175.900 0.042 0.000 1.129 50 Y CA -0.042 58.060 58.100 0.004 0.000 1.201 50 Y CB -0.705 37.739 38.460 -0.028 0.000 0.999 50 Y HN 0.090 nan 8.280 nan 0.000 0.541 51 L N -0.749 120.582 121.223 0.180 0.000 2.056 51 L HA -0.214 4.126 4.340 0.001 0.000 0.207 51 L C 2.237 179.178 176.870 0.118 0.000 1.078 51 L CA 1.257 56.199 54.840 0.170 0.000 0.749 51 L CB -0.588 41.549 42.059 0.130 0.000 0.901 51 L HN 0.165 nan 8.230 nan 0.000 0.433 52 I N -0.589 120.027 120.570 0.076 0.000 2.226 52 I HA -0.325 3.845 4.170 0.001 0.000 0.245 52 I C 2.728 178.889 176.117 0.073 0.000 1.100 52 I CA 1.277 62.609 61.300 0.053 0.000 1.374 52 I CB -0.309 37.705 38.000 0.022 0.000 1.057 52 I HN 0.400 nan 8.210 nan 0.000 0.413 53 Q N 1.371 121.236 119.800 0.108 0.000 2.061 53 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 53 Q C 2.368 178.435 176.000 0.112 0.000 0.984 53 Q CA 1.861 57.736 55.803 0.120 0.000 0.846 53 Q CB -0.050 28.798 28.738 0.183 0.000 0.902 53 Q HN 0.513 nan 8.270 nan 0.000 0.421 54 I N 0.228 120.878 120.570 0.133 0.000 2.179 54 I HA -0.313 3.858 4.170 0.001 0.000 0.242 54 I C 2.438 178.593 176.117 0.064 0.000 1.088 54 I CA 1.173 62.543 61.300 0.116 0.000 1.357 54 I CB -0.186 37.915 38.000 0.169 0.000 1.051 54 I HN 0.343 nan 8.210 nan 0.000 0.409 55 M N -0.205 119.426 119.600 0.051 0.000 2.374 55 M HA -0.136 4.345 4.480 0.001 0.000 0.264 55 M C 1.245 177.559 176.300 0.023 0.000 1.067 55 M CA 1.294 56.606 55.300 0.020 0.000 1.103 55 M CB -0.332 32.277 32.600 0.015 0.000 1.402 55 M HN 0.277 nan 8.290 nan 0.000 0.444 56 N N 0.949 119.671 118.700 0.037 0.000 2.236 56 N HA 0.048 4.788 4.740 0.001 0.000 0.196 56 N C -0.185 175.347 175.510 0.037 0.000 1.114 56 N CA -0.062 53.007 53.050 0.032 0.000 0.859 56 N CB 0.334 38.841 38.487 0.033 0.000 0.982 56 N HN 0.465 nan 8.380 nan 0.000 0.493 57 R N 2.223 122.751 120.500 0.046 0.000 2.484 57 R HA 0.115 4.456 4.340 0.001 0.000 0.293 57 R C -1.519 174.804 176.300 0.039 0.000 1.023 57 R CA -0.771 55.361 56.100 0.053 0.000 1.037 57 R CB 0.109 30.452 30.300 0.072 0.000 0.951 57 R HN -0.057 nan 8.270 nan 0.000 0.418 58 P HA -0.188 nan 4.420 nan 0.000 0.215 58 P C -0.400 176.916 177.300 0.027 0.000 1.153 58 P CA 1.298 64.415 63.100 0.028 0.000 0.853 58 P CB 0.079 31.794 31.700 0.025 0.000 0.788 59 N N 0.602 119.322 118.700 0.034 0.000 2.886 59 N HA 0.222 4.963 4.740 0.001 0.000 0.285 59 N C -2.426 173.101 175.510 0.030 0.000 1.706 59 N CA -1.257 51.811 53.050 0.029 0.000 0.904 59 N CB 0.539 39.045 38.487 0.031 0.000 1.224 59 N HN 0.320 nan 8.380 nan 0.000 0.488 60 P HA 0.080 nan 4.420 nan 0.000 0.267 60 P C 0.311 177.619 177.300 0.013 0.000 1.205 60 P CA 0.042 63.153 63.100 0.018 0.000 0.765 60 P CB 1.462 33.167 31.700 0.009 0.000 0.828 61 Q N 1.077 120.883 119.800 0.010 0.000 2.396 61 Q HA 0.183 4.524 4.340 0.001 0.000 0.209 61 Q C 0.326 176.330 176.000 0.007 0.000 0.906 61 Q CA 0.372 56.180 55.803 0.008 0.000 0.927 61 Q CB 0.608 29.349 28.738 0.005 0.000 1.069 61 Q HN 0.296 nan 8.270 nan 0.000 0.523 62 V N 1.323 121.238 119.914 0.002 0.000 2.808 62 V HA 0.229 4.349 4.120 0.001 0.000 0.308 62 V C -0.932 175.155 176.094 -0.011 0.000 1.099 62 V CA -0.855 61.446 62.300 0.001 0.000 0.920 62 V CB 2.567 34.386 31.823 -0.008 0.000 1.014 62 V HN -0.002 nan 8.190 nan 0.000 0.425 63 E N 2.460 122.660 120.200 -0.001 0.000 2.283 63 E HA 0.417 4.768 4.350 0.001 0.000 0.278 63 E C 0.183 176.760 176.600 -0.038 0.000 1.027 63 E CA -0.199 56.192 56.400 -0.014 0.000 0.843 63 E CB 1.735 31.438 29.700 0.004 0.000 1.062 63 E HN 0.568 nan 8.360 nan 0.000 0.401 64 L N 2.175 123.347 121.223 -0.084 0.000 2.840 64 L HA 0.400 4.740 4.340 0.001 0.000 0.249 64 L C 0.635 177.429 176.870 -0.126 0.000 1.119 64 L CA 1.086 55.833 54.840 -0.155 0.000 0.930 64 L CB 0.244 42.123 42.059 -0.301 0.000 1.295 64 L HN 0.731 nan 8.230 nan 0.000 0.534 65 G N 0.666 109.417 108.800 -0.082 0.000 2.796 65 G HA2 -0.203 3.758 3.960 0.001 0.000 0.226 65 G HA3 -0.203 3.758 3.960 0.001 0.000 0.226 65 G C -2.463 172.393 174.900 -0.074 0.000 1.381 65 G CA -0.336 44.731 45.100 -0.055 0.000 0.867 65 G HN 0.276 nan 8.290 nan 0.000 0.552 66 P HA 0.480 nan 4.420 nan 0.000 0.271 66 P C 0.090 177.363 177.300 -0.046 0.000 1.216 66 P CA 0.466 63.544 63.100 -0.036 0.000 0.776 66 P CB 1.234 32.927 31.700 -0.011 0.000 0.881 67 V N -0.516 119.376 119.914 -0.036 0.000 3.040 67 V HA 0.826 4.947 4.120 0.001 0.000 0.312 67 V C -0.746 175.391 176.094 0.072 0.000 1.115 67 V CA -0.917 61.384 62.300 0.001 0.000 0.998 67 V CB 2.167 33.945 31.823 -0.075 0.000 1.042 67 V HN 0.707 nan 8.190 nan 0.000 0.433 68 D N -0.185 120.284 120.400 0.114 0.000 2.825 68 D HA 0.343 4.983 4.640 0.001 0.000 0.327 68 D C 0.675 177.056 176.300 0.134 0.000 1.277 68 D CA 0.293 54.355 54.000 0.104 0.000 0.950 68 D CB 0.920 41.760 40.800 0.066 0.000 1.438 68 D HN 0.722 nan 8.370 nan 0.000 0.526 69 T N -2.903 111.713 114.554 0.103 0.000 3.160 69 T HA 0.018 4.369 4.350 0.001 0.000 0.257 69 T C 1.382 176.158 174.700 0.126 0.000 1.147 69 T CA 0.932 63.104 62.100 0.121 0.000 1.064 69 T CB -0.667 68.258 68.868 0.095 0.000 0.949 69 T HN 0.435 nan 8.240 nan 0.000 0.526 70 S N 0.956 116.722 115.700 0.109 0.000 2.527 70 S HA 0.144 4.615 4.470 0.001 0.000 0.222 70 S C 0.905 175.578 174.600 0.122 0.000 0.985 70 S CA -0.017 58.243 58.200 0.100 0.000 0.921 70 S CB -0.811 62.435 63.200 0.076 0.000 0.772 70 S HN 0.665 nan 8.310 nan 0.000 0.529 71 V N -1.003 119.000 119.914 0.149 0.000 3.262 71 V HA 0.871 4.991 4.120 0.001 0.000 0.313 71 V C 0.294 176.503 176.094 0.191 0.000 1.070 71 V CA -1.003 61.400 62.300 0.172 0.000 1.049 71 V CB 0.623 32.571 31.823 0.209 0.000 1.157 71 V HN 0.386 nan 8.190 nan 0.000 0.454 72 A N 3.311 126.252 122.820 0.201 0.000 2.396 72 A HA 0.704 5.025 4.320 0.001 0.000 0.279 72 A C -0.387 177.311 177.584 0.190 0.000 1.165 72 A CA -0.143 52.032 52.037 0.229 0.000 0.824 72 A CB -0.826 18.315 19.000 0.236 0.000 1.100 72 A HN 1.746 nan 8.150 nan 0.000 0.516 73 L N 1.287 122.566 121.223 0.094 0.000 2.568 73 L HA 0.936 5.276 4.340 0.001 0.000 0.257 73 L C -0.714 176.002 176.870 -0.257 0.000 1.024 73 L CA -0.846 53.906 54.840 -0.147 0.000 0.854 73 L CB 1.502 43.417 42.059 -0.241 0.000 1.460 73 L HN 0.750 nan 8.230 nan 0.000 0.409 74 I N -0.780 119.559 120.570 -0.385 0.000 2.894 74 I HA 0.797 4.967 4.170 0.001 0.000 0.302 74 I C -1.854 174.104 176.117 -0.266 0.000 1.188 74 I CA -1.088 59.970 61.300 -0.404 0.000 1.014 74 I CB 2.396 39.977 38.000 -0.699 0.000 1.242 74 I HN 0.709 nan 8.210 nan 0.000 0.430 75 L N 4.308 125.429 121.223 -0.169 0.000 2.356 75 L HA 0.716 5.057 4.340 0.001 0.000 0.277 75 L C -1.050 175.707 176.870 -0.187 0.000 0.996 75 L CA 0.138 54.860 54.840 -0.196 0.000 0.822 75 L CB 1.483 43.384 42.059 -0.263 0.000 1.256 75 L HN 0.874 nan 8.230 nan 0.000 0.413 76 C N 2.417 121.653 119.300 -0.106 0.000 2.493 76 C HA 0.497 4.957 4.460 0.001 0.000 0.326 76 C C -0.454 174.596 174.990 0.101 0.000 1.200 76 C CA -0.825 58.170 59.018 -0.038 0.000 1.739 76 C CB 1.581 29.288 27.740 -0.056 0.000 2.300 76 C HN 0.717 nan 8.230 nan 0.000 0.500 77 D N 1.552 122.018 120.400 0.111 0.000 2.347 77 D HA 0.262 4.903 4.640 0.001 0.000 0.235 77 D C 0.746 177.046 176.300 0.000 0.000 1.149 77 D CA -0.073 54.003 54.000 0.127 0.000 0.850 77 D CB 0.840 41.733 40.800 0.154 0.000 1.061 77 D HN 0.490 nan 8.370 nan 0.000 0.487 78 L N 2.862 124.044 121.223 -0.069 0.000 2.291 78 L HA -0.055 4.285 4.340 0.001 0.000 0.214 78 L C 1.483 178.315 176.870 -0.064 0.000 1.120 78 L CA 0.771 55.570 54.840 -0.067 0.000 0.799 78 L CB -0.016 41.994 42.059 -0.081 0.000 0.925 78 L HN 0.066 nan 8.230 nan 0.000 0.446 79 K N 0.179 120.527 120.400 -0.086 0.000 2.577 79 K HA 0.223 4.543 4.320 0.001 0.000 0.210 79 K C -0.332 176.254 176.600 -0.023 0.000 1.048 79 K CA 0.154 56.406 56.287 -0.058 0.000 1.188 79 K CB 0.208 32.658 32.500 -0.083 0.000 0.910 79 K HN 0.237 nan 8.250 nan 0.000 0.483 80 Q N -0.213 119.581 119.800 -0.009 0.000 2.451 80 Q HA 0.289 4.630 4.340 0.001 0.000 0.281 80 Q C -0.877 175.128 176.000 0.008 0.000 1.099 80 Q CA -1.006 54.804 55.803 0.011 0.000 0.806 80 Q CB 2.163 30.922 28.738 0.034 0.000 1.419 80 Q HN -0.070 nan 8.270 nan 0.000 0.427 81 K N 1.644 122.051 120.400 0.012 0.000 2.453 81 K HA -0.121 4.200 4.320 0.001 0.000 0.280 81 K C -0.627 175.980 176.600 0.011 0.000 1.045 81 K CA 0.845 57.138 56.287 0.009 0.000 1.059 81 K CB 0.070 32.577 32.500 0.011 0.000 0.901 81 K HN 0.635 nan 8.250 nan 0.000 0.475 82 D N 2.595 122.999 120.400 0.006 0.000 2.800 82 D HA -0.178 4.463 4.640 0.001 0.000 0.232 82 D C -0.494 175.811 176.300 0.007 0.000 1.137 82 D CA 1.520 55.525 54.000 0.007 0.000 0.718 82 D CB -1.451 39.358 40.800 0.015 0.000 1.084 82 D HN 0.804 nan 8.370 nan 0.000 0.432 83 T N -0.598 113.956 114.554 0.001 0.000 3.213 83 T HA -0.198 4.152 4.350 0.001 0.000 0.427 83 T C -2.206 172.495 174.700 0.003 0.000 0.772 83 T CA 0.458 62.556 62.100 -0.003 0.000 2.150 83 T CB -0.215 68.642 68.868 -0.019 0.000 1.655 83 T HN 0.369 nan 8.240 nan 0.000 0.584 84 P HA 0.247 nan 4.420 nan 0.000 0.271 84 P C 0.472 177.773 177.300 0.003 0.000 1.218 84 P CA -0.406 62.707 63.100 0.021 0.000 0.780 84 P CB 0.602 32.322 31.700 0.033 0.000 0.901 85 I N 2.386 122.951 120.570 -0.009 0.000 2.533 85 I HA -0.032 4.138 4.170 0.001 0.000 0.284 85 I C 1.707 177.792 176.117 -0.053 0.000 1.109 85 I CA 0.012 61.275 61.300 -0.063 0.000 1.412 85 I CB 0.955 38.911 38.000 -0.074 0.000 1.396 85 I HN 0.216 nan 8.210 nan 0.000 0.543 86 V N 4.012 123.858 119.914 -0.113 0.000 3.645 86 V HA 0.256 4.377 4.120 0.001 0.000 0.275 86 V C -0.212 175.811 176.094 -0.118 0.000 1.356 86 V CA -0.062 62.171 62.300 -0.112 0.000 1.051 86 V CB -0.436 31.259 31.823 -0.213 0.000 0.828 86 V HN 0.694 nan 8.190 nan 0.000 0.441 87 Y N 0.349 120.474 120.300 -0.292 0.000 2.482 87 Y HA 0.774 5.325 4.550 0.002 0.000 0.334 87 Y C -0.942 174.837 175.900 -0.202 0.000 1.091 87 Y CA -0.458 57.518 58.100 -0.207 0.000 1.027 87 Y CB 1.596 39.899 38.460 -0.262 0.000 1.306 87 Y HN 0.220 nan 8.280 nan 0.000 0.446 88 A N 3.887 126.055 122.820 -1.086 0.000 2.381 88 A HA 0.645 4.966 4.320 0.001 0.000 0.299 88 A C -0.731 176.307 177.584 -0.911 0.000 1.049 88 A CA -0.264 51.287 52.037 -0.810 0.000 0.715 88 A CB 0.905 19.706 19.000 -0.332 0.000 1.222 88 A HN 1.101 nan 8.150 nan 0.000 0.428 89 S N 0.995 116.403 115.700 -0.487 0.000 2.593 89 S HA 0.187 4.657 4.470 0.001 0.000 0.269 89 S C 0.901 175.524 174.600 0.039 0.000 1.334 89 S CA 0.469 58.599 58.200 -0.116 0.000 1.015 89 S CB 1.035 64.317 63.200 0.138 0.000 0.912 89 S HN 0.873 nan 8.310 nan 0.000 0.541 90 E N 1.446 121.692 120.200 0.077 0.000 2.153 90 E HA -0.166 4.184 4.350 0.001 0.000 0.194 90 E C 1.980 178.671 176.600 0.152 0.000 0.988 90 E CA 1.143 57.601 56.400 0.097 0.000 0.811 90 E CB -0.567 29.173 29.700 0.067 0.000 0.746 90 E HN 0.852 nan 8.360 nan 0.000 0.466 91 A N 0.481 123.402 122.820 0.169 0.000 1.969 91 A HA -0.144 4.177 4.320 0.001 0.000 0.218 91 A C 1.919 179.623 177.584 0.200 0.000 1.169 91 A CA 1.114 53.270 52.037 0.200 0.000 0.635 91 A CB -0.755 18.351 19.000 0.176 0.000 0.810 91 A HN 0.536 nan 8.150 nan 0.000 0.445 92 F N 0.552 120.538 119.950 0.059 0.000 2.128 92 F HA -0.054 4.473 4.527 0.001 0.000 0.295 92 F C 1.831 177.676 175.800 0.075 0.000 1.100 92 F CA 1.516 59.541 58.000 0.041 0.000 1.260 92 F CB -0.221 38.777 39.000 -0.004 0.000 1.009 92 F HN 0.126 nan 8.300 nan 0.000 0.476 93 L N -0.813 120.517 121.223 0.179 0.000 2.046 93 L HA -0.249 4.091 4.340 0.001 0.000 0.208 93 L C 2.430 179.341 176.870 0.068 0.000 1.077 93 L CA 1.876 56.784 54.840 0.113 0.000 0.747 93 L CB -1.132 41.033 42.059 0.177 0.000 0.896 93 L HN 0.301 nan 8.230 nan 0.000 0.432 94 Y N 0.322 120.595 120.300 -0.045 0.000 2.163 94 Y HA -0.333 4.218 4.550 0.001 0.000 0.288 94 Y C 2.836 178.660 175.900 -0.127 0.000 1.136 94 Y CA 1.671 59.733 58.100 -0.064 0.000 1.147 94 Y CB 0.044 38.482 38.460 -0.037 0.000 0.987 94 Y HN 0.069 nan 8.280 nan 0.000 0.509 95 M N 0.104 119.532 119.600 -0.286 0.000 2.080 95 M HA -0.207 4.273 4.480 0.001 0.000 0.260 95 M C 2.027 178.047 176.300 -0.468 0.000 1.068 95 M CA 2.578 57.596 55.300 -0.469 0.000 1.109 95 M CB -0.354 32.033 32.600 -0.355 0.000 1.342 95 M HN 0.434 nan 8.290 nan 0.000 0.405 96 T N -3.445 110.882 114.554 -0.379 0.000 3.067 96 T HA 0.279 4.629 4.350 0.001 0.000 0.257 96 T C 1.505 176.163 174.700 -0.071 0.000 1.105 96 T CA 0.840 62.834 62.100 -0.176 0.000 1.104 96 T CB -0.110 68.645 68.868 -0.187 0.000 0.925 96 T HN 0.718 nan 8.240 nan 0.000 0.498 97 G N 0.317 109.042 108.800 -0.124 0.000 2.179 97 G HA2 -0.256 3.704 3.960 0.001 0.000 0.260 97 G HA3 -0.256 3.704 3.960 0.001 0.000 0.260 97 G C -0.073 174.733 174.900 -0.156 0.000 0.977 97 G CA 0.273 45.285 45.100 -0.147 0.000 0.641 97 G HN 0.644 nan 8.290 nan 0.000 0.533 98 Y N 1.674 121.983 120.300 0.015 0.000 2.354 98 Y HA 0.563 5.113 4.550 0.001 0.000 0.322 98 Y C 1.211 177.148 175.900 0.061 0.000 1.253 98 Y CA 0.002 58.136 58.100 0.058 0.000 1.272 98 Y CB 1.393 39.935 38.460 0.135 0.000 1.255 98 Y HN 0.359 nan 8.280 nan 0.000 0.500 99 S N 0.193 116.024 115.700 0.218 0.000 2.730 99 S HA 0.227 4.697 4.470 0.001 0.000 0.284 99 S C 0.782 175.467 174.600 0.142 0.000 1.153 99 S CA -0.792 57.492 58.200 0.141 0.000 0.995 99 S CB 1.034 64.286 63.200 0.087 0.000 1.058 99 S HN 0.743 nan 8.310 nan 0.000 0.552 100 N N 0.827 119.586 118.700 0.098 0.000 2.120 100 N HA -0.099 4.642 4.740 0.001 0.000 0.188 100 N C 1.924 177.468 175.510 0.057 0.000 1.024 100 N CA 1.573 54.667 53.050 0.074 0.000 0.852 100 N CB -0.944 37.571 38.487 0.048 0.000 1.003 100 N HN 0.813 nan 8.380 nan 0.000 0.424 101 A N 0.982 123.832 122.820 0.050 0.000 2.019 101 A HA -0.116 4.205 4.320 0.001 0.000 0.219 101 A C 1.917 179.510 177.584 0.015 0.000 1.164 101 A CA 1.256 53.311 52.037 0.031 0.000 0.644 101 A CB -0.295 18.722 19.000 0.029 0.000 0.805 101 A HN 0.386 nan 8.150 nan 0.000 0.449 102 E N -0.627 119.592 120.200 0.031 0.000 2.371 102 E HA -0.011 4.339 4.350 0.001 0.000 0.194 102 E C 1.780 178.292 176.600 -0.147 0.000 1.012 102 E CA 0.977 57.367 56.400 -0.017 0.000 0.860 102 E CB 0.119 29.884 29.700 0.107 0.000 0.811 102 E HN 0.654 nan 8.360 nan 0.000 0.502 103 V N -1.856 118.040 119.914 -0.030 0.000 3.048 103 V HA 0.113 4.234 4.120 0.001 0.000 0.241 103 V C 0.682 176.789 176.094 0.023 0.000 1.129 103 V CA -0.256 62.046 62.300 0.004 0.000 1.128 103 V CB -0.130 31.864 31.823 0.284 0.000 0.849 103 V HN -0.041 nan 8.190 nan 0.000 0.475 104 L N 3.144 124.378 121.223 0.018 0.000 2.584 104 L HA 0.536 4.877 4.340 0.001 0.000 0.272 104 L C 1.489 178.367 176.870 0.013 0.000 1.195 104 L CA 1.948 56.797 54.840 0.014 0.000 0.920 104 L CB -0.254 41.820 42.059 0.026 0.000 1.173 104 L HN 0.711 nan 8.230 nan 0.000 0.489 105 G N 2.740 111.553 108.800 0.022 0.000 2.176 105 G HA2 -0.236 3.725 3.960 0.001 0.000 0.232 105 G HA3 -0.236 3.725 3.960 0.001 0.000 0.232 105 G C 0.552 175.466 174.900 0.022 0.000 0.986 105 G CA -0.076 45.039 45.100 0.025 0.000 0.643 105 G HN 0.526 nan 8.290 nan 0.000 0.522 106 R N 0.141 120.659 120.500 0.031 0.000 2.720 106 R HA 0.512 4.853 4.340 0.001 0.000 0.272 106 R C -0.109 176.264 176.300 0.121 0.000 0.991 106 R CA -0.854 55.283 56.100 0.061 0.000 1.010 106 R CB 0.784 31.090 30.300 0.009 0.000 1.141 106 R HN 0.163 nan 8.270 nan 0.000 0.494 107 N N 0.699 119.476 118.700 0.130 0.000 2.514 107 N HA -0.027 4.713 4.740 0.001 0.000 0.277 107 N C 0.514 176.116 175.510 0.153 0.000 1.126 107 N CA -0.061 53.046 53.050 0.096 0.000 0.978 107 N CB 1.371 39.895 38.487 0.062 0.000 1.106 107 N HN 0.577 nan 8.380 nan 0.000 0.461 108 C N 3.872 123.183 119.300 0.017 0.000 2.460 108 C HA -0.021 4.440 4.460 0.001 0.000 0.291 108 C C 2.384 177.199 174.990 -0.293 0.000 1.493 108 C CA 0.205 59.121 59.018 -0.170 0.000 1.748 108 C CB -1.572 26.067 27.740 -0.168 0.000 1.656 108 C HN 0.814 nan 8.230 nan 0.000 0.576 109 R N 0.616 121.061 120.500 -0.091 0.000 2.293 109 R HA -0.139 4.201 4.340 0.001 0.000 0.219 109 R C 1.813 178.087 176.300 -0.043 0.000 1.091 109 R CA 1.940 58.000 56.100 -0.066 0.000 1.004 109 R CB -1.078 29.225 30.300 0.005 0.000 0.865 109 R HN 0.613 nan 8.270 nan 0.000 0.469 110 F N 0.498 120.448 119.950 -0.001 0.000 2.333 110 F HA 0.038 4.565 4.527 0.001 0.000 0.300 110 F C 1.450 177.270 175.800 0.033 0.000 1.083 110 F CA 0.564 58.561 58.000 -0.006 0.000 1.395 110 F CB -0.408 38.547 39.000 -0.076 0.000 1.056 110 F HN -0.090 nan 8.300 nan 0.000 0.529 111 L N 0.203 121.106 121.223 -0.533 0.000 2.456 111 L HA -0.092 4.248 4.340 0.001 0.000 0.224 111 L C 1.968 178.861 176.870 0.037 0.000 1.148 111 L CA 0.799 55.496 54.840 -0.239 0.000 0.825 111 L CB -0.741 41.101 42.059 -0.361 0.000 0.937 111 L HN 0.290 nan 8.230 nan 0.000 0.450 112 Q N -1.176 118.663 119.800 0.065 0.000 2.444 112 Q HA 0.046 4.387 4.340 0.001 0.000 0.206 112 Q C 0.478 176.723 176.000 0.408 0.000 0.948 112 Q CA 0.033 55.943 55.803 0.179 0.000 0.946 112 Q CB 0.449 29.240 28.738 0.088 0.000 1.027 112 Q HN 0.190 nan 8.270 nan 0.000 0.513 113 S N -0.148 115.777 115.700 0.375 0.000 2.538 113 S HA 0.317 4.787 4.470 0.001 0.000 0.288 113 S C -2.174 172.459 174.600 0.054 0.000 1.108 113 S CA -1.951 56.363 58.200 0.190 0.000 0.971 113 S CB 1.251 64.532 63.200 0.135 0.000 1.041 113 S HN -0.112 nan 8.310 nan 0.000 0.483 114 P HA 0.001 nan 4.420 nan 0.000 0.225 114 P C 0.075 177.345 177.300 -0.051 0.000 1.148 114 P CA 1.002 63.863 63.100 -0.398 0.000 0.779 114 P CB 0.130 31.355 31.700 -0.790 0.000 0.780 115 D N -1.144 119.256 120.400 0.000 0.000 2.398 115 D HA 0.135 4.776 4.640 0.001 0.000 0.210 115 D C 1.285 177.677 176.300 0.154 0.000 1.094 115 D CA 0.341 54.379 54.000 0.064 0.000 0.839 115 D CB 0.170 40.986 40.800 0.026 0.000 0.963 115 D HN 0.120 nan 8.370 nan 0.000 0.506 116 G N 1.969 110.913 108.800 0.240 0.000 2.203 116 G HA2 -0.268 3.693 3.960 0.001 0.000 0.263 116 G HA3 -0.268 3.693 3.960 0.001 0.000 0.263 116 G C 0.286 175.307 174.900 0.202 0.000 1.012 116 G CA 0.154 45.448 45.100 0.323 0.000 0.749 116 G HN 0.147 nan 8.290 nan 0.000 0.512 117 M N 0.341 120.029 119.600 0.146 0.000 2.043 117 M HA 0.535 5.016 4.480 0.001 0.000 0.322 117 M C -0.459 175.900 176.300 0.097 0.000 0.962 117 M CA -0.683 54.677 55.300 0.099 0.000 0.927 117 M CB 1.462 34.100 32.600 0.064 0.000 1.466 117 M HN -0.015 nan 8.290 nan 0.000 0.412 118 V N 4.263 124.239 119.914 0.104 0.000 2.488 118 V HA 0.387 4.508 4.120 0.001 0.000 0.293 118 V C -0.100 176.031 176.094 0.062 0.000 1.027 118 V CA -1.057 61.292 62.300 0.083 0.000 0.862 118 V CB 2.049 33.931 31.823 0.098 0.000 1.008 118 V HN 0.588 nan 8.190 nan 0.000 0.428 119 K N 4.557 124.981 120.400 0.040 0.000 2.249 119 K HA 0.463 4.784 4.320 0.001 0.000 0.280 119 K C -2.602 174.011 176.600 0.023 0.000 1.033 119 K CA -2.304 54.001 56.287 0.029 0.000 0.946 119 K CB 1.225 33.736 32.500 0.019 0.000 1.005 119 K HN 0.303 nan 8.250 nan 0.000 0.469 120 P HA -0.037 nan 4.420 nan 0.000 0.265 120 P C -0.025 177.279 177.300 0.008 0.000 1.187 120 P CA 0.356 63.465 63.100 0.014 0.000 0.766 120 P CB 0.448 32.156 31.700 0.013 0.000 0.820 121 K N -1.491 118.911 120.400 0.004 0.000 3.606 121 K HA -0.152 4.169 4.320 0.001 0.000 0.289 121 K C 0.438 177.036 176.600 -0.003 0.000 1.221 121 K CA 1.364 57.650 56.287 -0.001 0.000 1.028 121 K CB -2.675 29.825 32.500 -0.001 0.000 1.299 121 K HN 0.727 nan 8.250 nan 0.000 0.454 122 S N 1.103 116.803 115.700 -0.000 0.000 2.579 122 S HA 0.260 4.730 4.470 0.001 0.000 0.275 122 S C 0.277 174.870 174.600 -0.012 0.000 1.345 122 S CA -0.062 58.135 58.200 -0.005 0.000 1.031 122 S CB 1.081 64.280 63.200 -0.001 0.000 0.892 122 S HN 0.158 nan 8.310 nan 0.000 0.529 123 T N 3.797 118.338 114.554 -0.021 0.000 2.723 123 T HA 0.303 4.654 4.350 0.001 0.000 0.297 123 T C 0.196 174.868 174.700 -0.046 0.000 0.925 123 T CA -0.397 61.685 62.100 -0.030 0.000 1.030 123 T CB -0.055 68.791 68.868 -0.035 0.000 0.905 123 T HN 0.517 nan 8.240 nan 0.000 0.502 124 R N 2.727 123.205 120.500 -0.038 0.000 2.590 124 R HA 0.200 4.540 4.340 0.001 0.000 0.274 124 R C 1.292 177.518 176.300 -0.123 0.000 1.061 124 R CA 0.126 56.196 56.100 -0.050 0.000 1.081 124 R CB 0.365 30.665 30.300 0.001 0.000 0.984 124 R HN 0.560 nan 8.270 nan 0.000 0.448 125 K N 1.836 122.079 120.400 -0.262 0.000 1.975 125 K HA -0.076 4.245 4.320 0.001 0.000 0.210 125 K C 0.885 177.202 176.600 -0.471 0.000 1.041 125 K CA 1.526 57.501 56.287 -0.520 0.000 0.942 125 K CB -0.074 31.852 32.500 -0.956 0.000 0.729 125 K HN 0.533 nan 8.250 nan 0.000 0.439 126 Y N 0.462 120.813 120.300 0.085 0.000 2.462 126 Y HA 0.164 4.714 4.550 0.001 0.000 0.293 126 Y C -0.198 175.765 175.900 0.105 0.000 1.195 126 Y CA -0.660 57.521 58.100 0.135 0.000 1.276 126 Y CB 0.254 38.888 38.460 0.290 0.000 1.082 126 Y HN -0.225 nan 8.280 nan 0.000 0.514 127 V N -0.029 119.956 119.914 0.118 0.000 2.656 127 V HA 0.123 4.243 4.120 0.001 0.000 0.307 127 V C -0.588 175.518 176.094 0.021 0.000 1.051 127 V CA -1.369 60.969 62.300 0.064 0.000 0.893 127 V CB 1.991 33.845 31.823 0.052 0.000 0.999 127 V HN -0.032 nan 8.190 nan 0.000 0.426 128 D N 2.735 123.143 120.400 0.012 0.000 2.412 128 D HA 0.017 4.658 4.640 0.001 0.000 0.257 128 D C 1.438 177.737 176.300 -0.002 0.000 1.217 128 D CA 0.885 54.887 54.000 0.003 0.000 0.897 128 D CB 1.454 42.255 40.800 0.002 0.000 1.132 128 D HN 0.694 nan 8.370 nan 0.000 0.493 129 S N 3.222 118.919 115.700 -0.006 0.000 2.447 129 S HA -0.221 4.250 4.470 0.001 0.000 0.233 129 S C 1.630 176.225 174.600 -0.007 0.000 1.006 129 S CA 1.054 59.250 58.200 -0.008 0.000 0.957 129 S CB -0.253 62.940 63.200 -0.011 0.000 0.773 129 S HN 0.576 nan 8.310 nan 0.000 0.507 130 N N 0.948 119.645 118.700 -0.005 0.000 2.354 130 N HA -0.020 4.720 4.740 0.001 0.000 0.179 130 N C 1.560 177.068 175.510 -0.004 0.000 1.021 130 N CA 1.641 54.688 53.050 -0.004 0.000 0.887 130 N CB -0.458 38.027 38.487 -0.003 0.000 0.974 130 N HN 0.439 nan 8.380 nan 0.000 0.437 131 T N 0.601 115.153 114.554 -0.004 0.000 2.668 131 T HA -0.029 4.322 4.350 0.001 0.000 0.262 131 T C 1.839 176.533 174.700 -0.010 0.000 1.045 131 T CA 1.328 63.425 62.100 -0.005 0.000 1.152 131 T CB -0.319 68.546 68.868 -0.006 0.000 0.864 131 T HN 0.197 nan 8.240 nan 0.000 0.419 132 I N 1.739 122.302 120.570 -0.012 0.000 2.248 132 I HA -0.231 3.939 4.170 0.001 0.000 0.248 132 I C 2.525 178.633 176.117 -0.015 0.000 1.107 132 I CA 1.220 62.511 61.300 -0.015 0.000 1.373 132 I CB -0.465 37.528 38.000 -0.011 0.000 1.055 132 I HN 0.232 nan 8.210 nan 0.000 0.418 133 N N 0.487 119.180 118.700 -0.012 0.000 2.216 133 N HA -0.138 4.603 4.740 0.001 0.000 0.183 133 N C 1.727 177.229 175.510 -0.013 0.000 1.017 133 N CA 1.719 54.762 53.050 -0.012 0.000 0.861 133 N CB -0.100 38.382 38.487 -0.010 0.000 0.986 133 N HN 0.165 nan 8.380 nan 0.000 0.428 134 T N 0.639 115.186 114.554 -0.012 0.000 2.720 134 T HA -0.133 4.218 4.350 0.001 0.000 0.268 134 T C 1.905 176.594 174.700 -0.018 0.000 1.037 134 T CA 1.417 63.510 62.100 -0.012 0.000 1.144 134 T CB -0.189 68.675 68.868 -0.007 0.000 0.864 134 T HN 0.271 nan 8.240 nan 0.000 0.444 135 M N 0.473 120.061 119.600 -0.021 0.000 2.086 135 M HA -0.074 4.407 4.480 0.001 0.000 0.261 135 M C 2.583 178.864 176.300 -0.032 0.000 1.067 135 M CA 1.562 56.844 55.300 -0.029 0.000 1.116 135 M CB -0.448 32.133 32.600 -0.032 0.000 1.348 135 M HN 0.115 nan 8.290 nan 0.000 0.407 136 R N 1.124 121.608 120.500 -0.027 0.000 2.096 136 R HA -0.179 4.161 4.340 0.001 0.000 0.240 136 R C 2.005 178.288 176.300 -0.028 0.000 1.139 136 R CA 1.824 57.908 56.100 -0.026 0.000 0.952 136 R CB -0.103 30.185 30.300 -0.020 0.000 0.854 136 R HN 0.313 nan 8.270 nan 0.000 0.436 137 K N -0.152 120.233 120.400 -0.025 0.000 2.057 137 K HA -0.069 4.251 4.320 0.001 0.000 0.206 137 K C 2.190 178.771 176.600 -0.033 0.000 1.050 137 K CA 1.236 57.508 56.287 -0.025 0.000 0.935 137 K CB -0.155 32.334 32.500 -0.019 0.000 0.715 137 K HN 0.267 nan 8.250 nan 0.000 0.439 138 A N 1.794 124.592 122.820 -0.037 0.000 1.883 138 A HA -0.169 4.152 4.320 0.001 0.000 0.217 138 A C 2.153 179.697 177.584 -0.068 0.000 1.186 138 A CA 1.395 53.403 52.037 -0.048 0.000 0.624 138 A CB -0.682 18.290 19.000 -0.045 0.000 0.822 138 A HN 0.178 nan 8.150 nan 0.000 0.444 139 I N -0.138 120.394 120.570 -0.064 0.000 2.264 139 I HA -0.249 3.922 4.170 0.001 0.000 0.248 139 I C 1.726 177.800 176.117 -0.073 0.000 1.111 139 I CA 1.526 62.780 61.300 -0.075 0.000 1.382 139 I CB -0.477 37.486 38.000 -0.061 0.000 1.060 139 I HN 0.243 nan 8.210 nan 0.000 0.418 140 D N 0.764 121.133 120.400 -0.053 0.000 2.178 140 D HA -0.110 4.531 4.640 0.001 0.000 0.202 140 D C 2.039 178.313 176.300 -0.045 0.000 0.974 140 D CA 1.088 55.063 54.000 -0.042 0.000 0.841 140 D CB -0.093 40.689 40.800 -0.029 0.000 0.953 140 D HN 0.325 nan 8.370 nan 0.000 0.478 141 R N 0.171 120.639 120.500 -0.053 0.000 2.334 141 R HA 0.134 4.475 4.340 0.001 0.000 0.216 141 R C -0.019 176.229 176.300 -0.087 0.000 0.905 141 R CA -0.161 55.910 56.100 -0.050 0.000 1.064 141 R CB 0.183 30.461 30.300 -0.037 0.000 1.046 141 R HN -0.056 nan 8.270 nan 0.000 0.508 142 N N 0.363 118.976 118.700 -0.146 0.000 2.740 142 N HA -0.171 4.570 4.740 0.001 0.000 0.248 142 N C -1.070 174.267 175.510 -0.288 0.000 1.062 142 N CA 1.195 54.061 53.050 -0.306 0.000 0.704 142 N CB -0.989 37.253 38.487 -0.409 0.000 0.968 142 N HN 0.364 nan 8.380 nan 0.000 0.547 143 A N 0.166 122.887 122.820 -0.166 0.000 2.317 143 A HA 0.493 4.813 4.320 0.001 0.000 0.327 143 A C 0.389 177.914 177.584 -0.099 0.000 1.178 143 A CA -0.608 51.362 52.037 -0.111 0.000 0.817 143 A CB 1.002 19.965 19.000 -0.063 0.000 1.189 143 A HN 0.231 nan 8.150 nan 0.000 0.489 144 E N 0.348 120.502 120.200 -0.076 0.000 2.413 144 E HA 0.326 4.677 4.350 0.001 0.000 0.263 144 E C -0.601 175.977 176.600 -0.037 0.000 1.015 144 E CA 0.146 56.515 56.400 -0.052 0.000 0.916 144 E CB 1.227 30.911 29.700 -0.028 0.000 0.947 144 E HN 0.414 nan 8.360 nan 0.000 0.440 145 V N 2.121 122.014 119.914 -0.035 0.000 3.087 145 V HA 0.311 4.431 4.120 0.001 0.000 0.306 145 V C -1.755 174.318 176.094 -0.035 0.000 1.187 145 V CA -0.506 61.777 62.300 -0.027 0.000 0.999 145 V CB 2.271 34.076 31.823 -0.030 0.000 1.049 145 V HN 0.769 nan 8.190 nan 0.000 0.431 146 Q N 3.228 123.016 119.800 -0.021 0.000 2.263 146 Q HA 0.753 5.094 4.340 0.001 0.000 0.266 146 Q C -1.705 174.317 176.000 0.038 0.000 1.002 146 Q CA -0.464 55.313 55.803 -0.043 0.000 0.790 146 Q CB 2.178 30.900 28.738 -0.026 0.000 1.272 146 Q HN 1.147 nan 8.270 nan 0.000 0.435 147 V N -0.138 119.796 119.914 0.033 0.000 3.181 147 V HA 0.666 4.787 4.120 0.001 0.000 0.308 147 V C -1.287 174.908 176.094 0.167 0.000 1.214 147 V CA -0.917 61.441 62.300 0.097 0.000 1.053 147 V CB 2.369 34.213 31.823 0.035 0.000 1.069 147 V HN 0.808 nan 8.190 nan 0.000 0.441 148 E N 0.670 120.955 120.200 0.142 0.000 2.114 148 E HA 0.651 5.002 4.350 0.001 0.000 0.266 148 E C -1.426 175.191 176.600 0.028 0.000 0.896 148 E CA -0.468 56.009 56.400 0.128 0.000 0.750 148 E CB 2.249 32.006 29.700 0.094 0.000 1.121 148 E HN 0.680 nan 8.360 nan 0.000 0.413 149 V N 3.874 123.777 119.914 -0.018 0.000 2.735 149 V HA 0.319 4.439 4.120 0.001 0.000 0.310 149 V C -0.601 175.372 176.094 -0.201 0.000 1.061 149 V CA -0.748 61.501 62.300 -0.085 0.000 0.913 149 V CB 2.078 33.853 31.823 -0.080 0.000 1.005 149 V HN 0.401 nan 8.190 nan 0.000 0.428 150 V N 7.372 127.153 119.914 -0.222 0.000 2.521 150 V HA 0.323 4.444 4.120 0.001 0.000 0.286 150 V C 0.433 176.175 176.094 -0.587 0.000 1.034 150 V CA 0.293 62.350 62.300 -0.404 0.000 1.045 150 V CB 0.344 31.999 31.823 -0.281 0.000 0.974 150 V HN 0.999 nan 8.190 nan 0.000 0.480 151 N N 3.030 121.129 118.700 -1.003 0.000 2.577 151 N HA 0.729 5.470 4.740 0.001 0.000 0.285 151 N C -1.668 173.096 175.510 -1.242 0.000 1.309 151 N CA -0.697 51.766 53.050 -0.978 0.000 0.798 151 N CB 2.251 40.152 38.487 -0.977 0.000 1.463 151 N HN 0.433 nan 8.380 nan 0.000 0.518 152 F N 0.751 120.620 119.950 -0.135 0.000 2.561 152 F HA 0.416 4.944 4.527 0.001 0.000 0.313 152 F C 0.149 176.140 175.800 0.317 0.000 1.126 152 F CA -0.887 57.173 58.000 0.101 0.000 0.918 152 F CB 1.557 40.597 39.000 0.067 0.000 1.199 152 F HN 0.072 nan 8.300 nan 0.000 0.444 153 K N 1.511 122.198 120.400 0.480 0.000 2.120 153 K HA 0.174 4.495 4.320 0.001 0.000 0.245 153 K C 1.136 177.810 176.600 0.123 0.000 1.024 153 K CA -0.732 55.726 56.287 0.285 0.000 0.906 153 K CB 0.915 33.456 32.500 0.069 0.000 1.051 153 K HN 0.635 nan 8.250 nan 0.000 0.491 154 K N 1.624 121.848 120.400 -0.292 0.000 2.113 154 K HA -0.236 4.085 4.320 0.001 0.000 0.208 154 K C 1.237 177.712 176.600 -0.209 0.000 1.047 154 K CA 2.203 58.109 56.287 -0.636 0.000 0.928 154 K CB -0.187 31.731 32.500 -0.970 0.000 0.716 154 K HN 0.696 nan 8.250 nan 0.000 0.446 155 N N -1.422 117.206 118.700 -0.121 0.000 2.449 155 N HA 0.017 4.758 4.740 0.001 0.000 0.191 155 N C 0.794 176.305 175.510 0.001 0.000 1.161 155 N CA 0.412 53.428 53.050 -0.056 0.000 0.863 155 N CB 0.448 38.902 38.487 -0.054 0.000 0.980 155 N HN 0.307 nan 8.380 nan 0.000 0.458 156 G N 0.681 109.514 108.800 0.055 0.000 2.176 156 G HA2 -0.373 3.587 3.960 0.001 0.000 0.253 156 G HA3 -0.373 3.587 3.960 0.001 0.000 0.253 156 G C -0.146 174.868 174.900 0.191 0.000 0.979 156 G CA 0.146 45.302 45.100 0.094 0.000 0.641 156 G HN 0.619 nan 8.290 nan 0.000 0.530 157 Q N 0.782 120.683 119.800 0.169 0.000 2.271 157 Q HA 0.324 4.665 4.340 0.001 0.000 0.273 157 Q C 0.839 177.015 176.000 0.294 0.000 1.051 157 Q CA -0.371 55.538 55.803 0.176 0.000 0.901 157 Q CB 0.356 29.146 28.738 0.087 0.000 1.174 157 Q HN 0.578 nan 8.270 nan 0.000 0.385 158 R N 4.003 124.651 120.500 0.247 0.000 2.539 158 R HA 0.404 4.744 4.340 0.001 0.000 0.275 158 R C -1.111 175.227 176.300 0.064 0.000 1.077 158 R CA -0.081 56.023 56.100 0.007 0.000 1.097 158 R CB 0.469 30.778 30.300 0.015 0.000 1.018 158 R HN 0.574 nan 8.270 nan 0.000 0.483 159 F N -0.183 119.601 119.950 -0.276 0.000 2.703 159 F HA 0.368 4.895 4.527 0.001 0.000 0.308 159 F C -1.866 173.827 175.800 -0.179 0.000 1.126 159 F CA -1.309 56.587 58.000 -0.173 0.000 0.959 159 F CB 0.749 39.674 39.000 -0.124 0.000 1.297 159 F HN 0.097 nan 8.300 nan 0.000 0.441 160 V N 2.853 122.754 119.914 -0.021 0.000 2.461 160 V HA 0.288 4.408 4.120 0.001 0.000 0.275 160 V C -0.393 175.741 176.094 0.067 0.000 1.047 160 V CA -0.399 61.849 62.300 -0.087 0.000 0.955 160 V CB 1.005 32.820 31.823 -0.013 0.000 0.988 160 V HN 0.738 nan 8.190 nan 0.000 0.471 161 N N 4.326 122.994 118.700 -0.054 0.000 2.457 161 N HA 0.220 4.960 4.740 0.001 0.000 0.250 161 N C -0.884 174.738 175.510 0.186 0.000 0.982 161 N CA -0.511 52.617 53.050 0.130 0.000 0.941 161 N CB 0.967 39.457 38.487 0.005 0.000 1.120 161 N HN 0.648 nan 8.380 nan 0.000 0.505 162 F N 5.446 125.440 119.950 0.073 0.000 2.464 162 F HA 0.278 4.805 4.527 0.001 0.000 0.353 162 F C -0.556 175.289 175.800 0.076 0.000 1.191 162 F CA -1.005 57.027 58.000 0.053 0.000 1.147 162 F CB 0.359 39.390 39.000 0.051 0.000 1.294 162 F HN 0.342 nan 8.300 nan 0.000 0.583 163 L N 6.211 127.366 121.223 -0.113 0.000 2.322 163 L HA 0.565 4.905 4.340 0.001 0.000 0.279 163 L C -0.760 175.950 176.870 -0.266 0.000 1.036 163 L CA 0.122 54.868 54.840 -0.157 0.000 0.807 163 L CB 1.919 43.952 42.059 -0.044 0.000 1.226 163 L HN 0.474 nan 8.230 nan 0.000 0.433 164 T N 5.986 120.444 114.554 -0.161 0.000 2.879 164 T HA 0.598 4.949 4.350 0.001 0.000 0.290 164 T C -0.561 174.182 174.700 0.071 0.000 0.993 164 T CA -0.350 61.696 62.100 -0.090 0.000 0.975 164 T CB 1.178 69.969 68.868 -0.128 0.000 0.981 164 T HN 0.541 nan 8.240 nan 0.000 0.439 165 M N 4.393 124.006 119.600 0.022 0.000 2.253 165 M HA 0.567 5.047 4.480 0.001 0.000 0.314 165 M C -1.192 175.118 176.300 0.017 0.000 1.019 165 M CA -0.835 54.472 55.300 0.011 0.000 0.932 165 M CB 1.824 34.397 32.600 -0.044 0.000 1.606 165 M HN 0.285 nan 8.290 nan 0.000 0.430 166 I N 5.090 125.689 120.570 0.048 0.000 2.466 166 I HA 0.469 4.639 4.170 0.001 0.000 0.289 166 I C -2.279 173.820 176.117 -0.029 0.000 1.026 166 I CA -2.329 58.990 61.300 0.031 0.000 1.078 166 I CB 1.888 39.969 38.000 0.136 0.000 1.249 166 I HN 0.405 nan 8.210 nan 0.000 0.429 167 P HA 0.200 nan 4.420 nan 0.000 0.271 167 P C -0.698 176.620 177.300 0.031 0.000 1.216 167 P CA -0.082 62.881 63.100 -0.229 0.000 0.776 167 P CB 1.609 32.834 31.700 -0.792 0.000 0.881 168 V N 4.633 124.619 119.914 0.121 0.000 2.540 168 V HA 0.368 4.488 4.120 0.001 0.000 0.302 168 V C 0.684 176.889 176.094 0.184 0.000 1.035 168 V CA -0.820 61.553 62.300 0.122 0.000 0.873 168 V CB 1.817 33.534 31.823 -0.177 0.000 0.992 168 V HN 0.481 nan 8.190 nan 0.000 0.428 169 R N 2.526 123.102 120.500 0.127 0.000 2.410 169 R HA 0.459 4.799 4.340 0.001 0.000 0.288 169 R C -0.526 175.834 176.300 0.100 0.000 1.051 169 R CA -0.680 55.432 56.100 0.020 0.000 1.021 169 R CB 0.998 31.228 30.300 -0.116 0.000 1.032 169 R HN 0.885 nan 8.270 nan 0.000 0.481 170 D N 1.089 121.556 120.400 0.112 0.000 2.496 170 D HA -0.054 4.587 4.640 0.001 0.000 0.283 170 D C 0.933 177.339 176.300 0.177 0.000 1.214 170 D CA -0.512 53.640 54.000 0.252 0.000 1.089 170 D CB 0.187 41.140 40.800 0.254 0.000 1.141 170 D HN 0.497 nan 8.370 nan 0.000 0.580 171 E N -0.486 119.823 120.200 0.181 0.000 2.265 171 E HA -0.200 4.151 4.350 0.001 0.000 0.196 171 E C 1.624 178.260 176.600 0.060 0.000 0.996 171 E CA 1.713 58.180 56.400 0.113 0.000 0.832 171 E CB -1.275 28.488 29.700 0.106 0.000 0.756 171 E HN 0.642 nan 8.360 nan 0.000 0.491 172 T N -2.809 111.772 114.554 0.045 0.000 3.035 172 T HA 0.210 4.561 4.350 0.001 0.000 0.268 172 T C 1.657 176.349 174.700 -0.013 0.000 1.109 172 T CA 1.169 63.276 62.100 0.011 0.000 1.119 172 T CB -0.159 68.709 68.868 0.000 0.000 0.900 172 T HN 0.418 nan 8.240 nan 0.000 0.503 173 G N 0.628 109.417 108.800 -0.018 0.000 2.195 173 G HA2 -0.204 3.757 3.960 0.001 0.000 0.246 173 G HA3 -0.204 3.757 3.960 0.001 0.000 0.246 173 G C -0.192 174.622 174.900 -0.143 0.000 0.984 173 G CA 0.072 45.134 45.100 -0.064 0.000 0.633 173 G HN 0.655 nan 8.290 nan 0.000 0.525 174 E N -0.346 119.783 120.200 -0.119 0.000 2.214 174 E HA 0.523 4.874 4.350 0.001 0.000 0.274 174 E C -0.528 175.994 176.600 -0.130 0.000 0.977 174 E CA -1.115 55.188 56.400 -0.162 0.000 0.827 174 E CB 0.861 30.514 29.700 -0.078 0.000 1.130 174 E HN 0.199 nan 8.360 nan 0.000 0.394 175 Y N 1.678 121.952 120.300 -0.042 0.000 2.729 175 Y HA -0.048 4.502 4.550 0.001 0.000 0.331 175 Y C 1.356 177.181 175.900 -0.124 0.000 1.208 175 Y CA 0.529 58.589 58.100 -0.067 0.000 1.521 175 Y CB 0.133 38.562 38.460 -0.052 0.000 1.233 175 Y HN 0.489 nan 8.280 nan 0.000 0.539 176 R N 1.601 122.078 120.500 -0.038 0.000 2.383 176 R HA 0.244 4.585 4.340 0.001 0.000 0.205 176 R C -1.170 174.817 176.300 -0.521 0.000 0.875 176 R CA 0.414 56.311 56.100 -0.338 0.000 1.039 176 R CB 0.252 30.234 30.300 -0.529 0.000 1.267 176 R HN 0.576 nan 8.270 nan 0.000 0.635 177 Y N -1.369 118.892 120.300 -0.064 0.000 2.662 177 Y HA 0.652 5.203 4.550 0.001 0.000 0.335 177 Y C -0.444 175.372 175.900 -0.140 0.000 1.066 177 Y CA -1.147 56.877 58.100 -0.128 0.000 1.116 177 Y CB 2.096 40.416 38.460 -0.233 0.000 1.308 177 Y HN -0.132 nan 8.280 nan 0.000 0.502 178 S N 1.472 117.192 115.700 0.034 0.000 2.557 178 S HA 0.568 5.039 4.470 0.001 0.000 0.291 178 S C -1.347 173.192 174.600 -0.101 0.000 1.116 178 S CA -0.681 57.486 58.200 -0.055 0.000 0.992 178 S CB 0.670 63.825 63.200 -0.075 0.000 1.028 178 S HN 0.666 nan 8.310 nan 0.000 0.484 179 M N 4.671 124.195 119.600 -0.126 0.000 2.205 179 M HA 0.631 5.112 4.480 0.001 0.000 0.344 179 M C 0.017 176.120 176.300 -0.329 0.000 1.085 179 M CA -0.348 54.799 55.300 -0.255 0.000 1.001 179 M CB 1.095 33.542 32.600 -0.255 0.000 1.626 179 M HN 0.784 nan 8.290 nan 0.000 0.442 180 G N 3.957 112.498 108.800 -0.432 0.000 2.416 180 G HA2 0.700 4.661 3.960 0.001 0.000 0.329 180 G HA3 0.700 4.661 3.960 0.001 0.000 0.329 180 G C -1.728 172.860 174.900 -0.520 0.000 1.173 180 G CA -0.447 44.456 45.100 -0.329 0.000 0.929 180 G HN 0.654 nan 8.290 nan 0.000 0.475 181 F N 0.418 120.335 119.950 -0.055 0.000 2.449 181 F HA 0.440 4.968 4.527 0.000 0.000 0.342 181 F C 0.135 175.924 175.800 -0.020 0.000 1.127 181 F CA -0.829 57.156 58.000 -0.025 0.000 0.975 181 F CB 2.547 41.517 39.000 -0.050 0.000 1.146 181 F HN 0.193 nan 8.300 nan 0.000 0.444 182 Q N 2.315 122.236 119.800 0.202 0.000 2.245 182 Q HA 0.604 4.944 4.340 0.001 0.000 0.256 182 Q C -0.941 175.175 176.000 0.193 0.000 0.942 182 Q CA -0.503 55.419 55.803 0.198 0.000 0.896 182 Q CB 2.177 31.085 28.738 0.283 0.000 1.272 182 Q HN 0.711 nan 8.270 nan 0.000 0.442 183 C N 2.265 121.686 119.300 0.202 0.000 2.516 183 C HA 0.483 4.944 4.460 0.001 0.000 0.338 183 C C -0.151 174.975 174.990 0.227 0.000 1.132 183 C CA -0.410 58.734 59.018 0.211 0.000 1.310 183 C CB 0.596 28.511 27.740 0.292 0.000 1.898 183 C HN 1.005 nan 8.230 nan 0.000 0.452 184 E N 0.000 120.273 120.200 0.122 0.000 2.725 184 E HA 0.000 4.351 4.350 0.001 0.000 0.291 184 E CA 0.000 56.464 56.400 0.107 0.000 0.976 184 E CB 0.000 29.613 29.700 -0.146 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440