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 2hje_1_A DATA FIRST_RESID 52 DATA SEQUENCE SKQQTSALIH NIFDSHFAAI QIHHDSNSKS EVIRDFYTDR DTDVLNFFFL DATA SEQUENCE SIDQSDPSHT PEFRFLTDHK GIIWDDGNAH FYGVNDLILD SLANRVSFSN DATA SEQUENCE NWYYINVMTS IGSRHMLVRR VPILDPSTGE VLGFSFNAVV LDNNFALMEK DATA SEQUENCE LKSESNVDNV VLVANSVPLA NSLIGDEPYN VADVLQXXXX XXXXXXLLVI DATA SEQUENCE ETPIVVNAVT TELCLLTVQD 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.595 174.600 -0.008 0.000 1.055 52 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 52 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 53 K N 1.411 121.805 120.400 -0.010 0.000 2.097 53 K HA 0.001 4.494 4.320 0.288 0.000 0.205 53 K C 1.853 178.447 176.600 -0.010 0.000 1.050 53 K CA 1.317 57.596 56.287 -0.013 0.000 0.938 53 K CB -0.106 32.384 32.500 -0.017 0.000 0.718 53 K HN 0.456 nan 8.250 nan 0.000 0.442 54 Q N 0.817 120.613 119.800 -0.006 0.000 2.172 54 Q HA -0.116 4.397 4.340 0.288 0.000 0.200 54 Q C 1.998 178.001 176.000 0.005 0.000 0.964 54 Q CA 1.348 57.150 55.803 -0.001 0.000 0.855 54 Q CB 0.015 28.753 28.738 -0.000 0.000 0.918 54 Q HN 0.441 nan 8.270 nan 0.000 0.444 55 Q N -0.438 119.364 119.800 0.003 0.000 2.084 55 Q HA -0.099 4.414 4.340 0.288 0.000 0.202 55 Q C 2.009 178.014 176.000 0.007 0.000 0.978 55 Q CA 1.683 57.489 55.803 0.005 0.000 0.844 55 Q CB -0.008 28.730 28.738 0.001 0.000 0.898 55 Q HN 0.352 nan 8.270 nan 0.000 0.426 56 T N 0.375 114.931 114.554 0.002 0.000 2.708 56 T HA -0.132 4.392 4.350 0.288 0.000 0.266 56 T C 2.108 176.813 174.700 0.008 0.000 1.037 56 T CA 1.455 63.556 62.100 0.001 0.000 1.146 56 T CB -0.221 68.643 68.868 -0.007 0.000 0.865 56 T HN 0.160 nan 8.240 nan 0.000 0.435 57 S N 1.088 116.792 115.700 0.006 0.000 2.368 57 S HA -0.033 4.610 4.470 0.288 0.000 0.225 57 S C 2.539 177.172 174.600 0.054 0.000 1.030 57 S CA 0.987 59.194 58.200 0.011 0.000 0.999 57 S CB -0.505 62.692 63.200 -0.005 0.000 0.844 57 S HN 0.588 nan 8.310 nan 0.000 0.459 58 A N 1.073 123.926 122.820 0.055 0.000 1.898 58 A HA -0.017 4.476 4.320 0.288 0.000 0.216 58 A C 2.086 179.700 177.584 0.051 0.000 1.181 58 A CA 1.192 53.275 52.037 0.077 0.000 0.620 58 A CB -0.653 18.373 19.000 0.043 0.000 0.819 58 A HN 0.414 nan 8.150 nan 0.000 0.442 59 L N -0.147 121.095 121.223 0.033 0.000 1.994 59 L HA -0.126 4.387 4.340 0.288 0.000 0.208 59 L C 2.193 179.091 176.870 0.047 0.000 1.071 59 L CA 1.612 56.466 54.840 0.024 0.000 0.745 59 L CB -0.441 41.627 42.059 0.015 0.000 0.892 59 L HN 0.341 nan 8.230 nan 0.000 0.431 60 I N -0.462 120.142 120.570 0.057 0.000 2.163 60 I HA -0.380 3.963 4.170 0.288 0.000 0.243 60 I C 2.572 178.778 176.117 0.149 0.000 1.085 60 I CA 2.025 63.370 61.300 0.075 0.000 1.347 60 I CB -1.051 36.968 38.000 0.032 0.000 1.044 60 I HN 0.593 nan 8.210 nan 0.000 0.408 61 H N 0.970 120.052 119.070 0.019 0.000 2.319 61 H HA -0.190 4.536 4.556 0.283 0.000 0.299 61 H C 1.919 177.314 175.328 0.111 0.000 1.092 61 H CA 1.776 57.844 56.048 0.034 0.000 1.302 61 H CB 0.277 30.034 29.762 -0.008 0.000 1.373 61 H HN 0.312 nan 8.280 nan 0.000 0.497 62 N N 0.749 119.427 118.700 -0.037 0.000 2.120 62 N HA -0.122 4.792 4.740 0.288 0.000 0.188 62 N C 2.172 177.710 175.510 0.046 0.000 1.024 62 N CA 1.206 54.209 53.050 -0.078 0.000 0.852 62 N CB -0.253 38.185 38.487 -0.081 0.000 1.003 62 N HN 0.451 nan 8.380 nan 0.000 0.424 63 I N 0.068 120.691 120.570 0.088 0.000 2.179 63 I HA -0.255 4.088 4.170 0.288 0.000 0.242 63 I C 2.085 178.294 176.117 0.153 0.000 1.088 63 I CA 0.885 62.242 61.300 0.095 0.000 1.357 63 I CB -0.287 37.757 38.000 0.072 0.000 1.051 63 I HN -0.028 nan 8.210 nan 0.000 0.409 64 F N 2.016 122.010 119.950 0.073 0.000 2.069 64 F HA -0.315 4.410 4.527 0.330 0.000 0.298 64 F C 2.191 178.140 175.800 0.249 0.000 1.113 64 F CA 2.040 60.126 58.000 0.142 0.000 1.214 64 F CB -0.299 38.781 39.000 0.133 0.000 0.978 64 F HN 0.081 nan 8.300 nan 0.000 0.474 65 D N -0.378 120.251 120.400 0.383 0.000 2.144 65 D HA -0.154 4.659 4.640 0.288 0.000 0.199 65 D C 2.501 178.880 176.300 0.131 0.000 0.984 65 D CA 1.526 55.675 54.000 0.247 0.000 0.834 65 D CB -0.503 40.398 40.800 0.168 0.000 0.955 65 D HN 0.237 nan 8.370 nan 0.000 0.465 66 S N -0.563 115.190 115.700 0.087 0.000 2.382 66 S HA -0.210 4.433 4.470 0.288 0.000 0.228 66 S C 1.737 176.349 174.600 0.020 0.000 1.027 66 S CA 1.219 59.445 58.200 0.043 0.000 0.991 66 S CB -0.284 62.938 63.200 0.037 0.000 0.823 66 S HN 0.444 nan 8.310 nan 0.000 0.469 67 H N 0.505 119.496 119.070 -0.132 0.000 2.290 67 H HA -0.088 4.599 4.556 0.219 0.000 0.298 67 H C 1.667 176.732 175.328 -0.438 0.000 1.087 67 H CA 2.032 57.901 56.048 -0.299 0.000 1.291 67 H CB -0.403 29.019 29.762 -0.567 0.000 1.369 67 H HN 0.417 nan 8.280 nan 0.000 0.492 68 F N 0.197 119.944 119.950 -0.339 0.000 2.186 68 F HA -0.018 4.420 4.527 -0.149 0.000 0.299 68 F C 2.784 178.549 175.800 -0.060 0.000 1.090 68 F CA 0.851 58.545 58.000 -0.509 0.000 1.307 68 F CB -0.719 37.686 39.000 -0.992 0.000 1.019 68 F HN 0.344 nan 8.300 nan 0.000 0.489 69 A N 0.307 123.206 122.820 0.132 0.000 1.908 69 A HA -0.158 4.335 4.320 0.288 0.000 0.218 69 A C 2.431 180.048 177.584 0.054 0.000 1.181 69 A CA 1.974 54.095 52.037 0.140 0.000 0.627 69 A CB -1.321 17.723 19.000 0.073 0.000 0.818 69 A HN 0.318 nan 8.150 nan 0.000 0.445 70 A N -0.122 122.665 122.820 -0.056 0.000 1.902 70 A HA -0.080 4.413 4.320 0.288 0.000 0.217 70 A C 2.128 179.682 177.584 -0.049 0.000 1.181 70 A CA 1.543 53.485 52.037 -0.158 0.000 0.623 70 A CB -0.625 18.182 19.000 -0.323 0.000 0.818 70 A HN 0.513 nan 8.150 nan 0.000 0.443 71 I N -0.268 120.309 120.570 0.010 0.000 2.226 71 I HA -0.285 4.058 4.170 0.288 0.000 0.245 71 I C 2.818 179.121 176.117 0.309 0.000 1.100 71 I CA 1.689 63.088 61.300 0.165 0.000 1.374 71 I CB -0.376 37.665 38.000 0.067 0.000 1.057 71 I HN 0.518 nan 8.210 nan 0.000 0.413 72 Q N 1.829 121.860 119.800 0.384 0.000 2.084 72 Q HA -0.209 4.304 4.340 0.288 0.000 0.202 72 Q C 2.243 178.335 176.000 0.153 0.000 0.978 72 Q CA 1.830 57.814 55.803 0.301 0.000 0.844 72 Q CB -0.266 28.676 28.738 0.340 0.000 0.898 72 Q HN 0.538 nan 8.270 nan 0.000 0.426 73 I N 0.886 121.504 120.570 0.079 0.000 2.151 73 I HA -0.333 4.010 4.170 0.288 0.000 0.243 73 I C 2.580 178.709 176.117 0.020 0.000 1.080 73 I CA 1.491 62.785 61.300 -0.010 0.000 1.339 73 I CB -0.534 37.399 38.000 -0.110 0.000 1.039 73 I HN 0.315 nan 8.210 nan 0.000 0.409 74 H N -0.481 118.625 119.070 0.061 0.000 2.290 74 H HA -0.250 4.475 4.556 0.280 0.000 0.298 74 H C 2.240 177.661 175.328 0.155 0.000 1.087 74 H CA 2.081 58.177 56.048 0.079 0.000 1.291 74 H CB -0.757 29.043 29.762 0.065 0.000 1.369 74 H HN 0.510 nan 8.280 nan 0.000 0.492 75 H N 0.390 119.569 119.070 0.183 0.000 2.319 75 H HA -0.141 4.599 4.556 0.306 0.000 0.297 75 H C 1.544 176.917 175.328 0.075 0.000 1.097 75 H CA 1.158 57.270 56.048 0.105 0.000 1.285 75 H CB 0.401 30.174 29.762 0.018 0.000 1.368 75 H HN 0.280 nan 8.280 nan 0.000 0.495 76 D N -0.477 119.945 120.400 0.038 0.000 2.117 76 D HA -0.148 4.665 4.640 0.288 0.000 0.197 76 D C 2.368 178.676 176.300 0.013 0.000 0.987 76 D CA 1.219 55.185 54.000 -0.057 0.000 0.829 76 D CB -0.452 40.320 40.800 -0.047 0.000 0.961 76 D HN 0.236 nan 8.370 nan 0.000 0.460 77 S N 0.203 115.945 115.700 0.070 0.000 2.355 77 S HA -0.126 4.517 4.470 0.288 0.000 0.222 77 S C 1.714 176.392 174.600 0.130 0.000 1.031 77 S CA 0.972 59.221 58.200 0.081 0.000 0.993 77 S CB -0.122 63.128 63.200 0.085 0.000 0.859 77 S HN 0.087 nan 8.310 nan 0.000 0.453 78 N N 1.570 120.395 118.700 0.209 0.000 2.166 78 N HA 0.008 4.921 4.740 0.288 0.000 0.186 78 N C 1.707 177.366 175.510 0.248 0.000 1.019 78 N CA 1.323 54.559 53.050 0.311 0.000 0.856 78 N CB -0.771 37.979 38.487 0.439 0.000 0.993 78 N HN 0.354 nan 8.380 nan 0.000 0.426 79 S N 0.381 116.184 115.700 0.172 0.000 2.555 79 S HA 0.051 4.694 4.470 0.288 0.000 0.230 79 S C 1.368 175.980 174.600 0.020 0.000 0.978 79 S CA 0.622 58.878 58.200 0.092 0.000 0.934 79 S CB 0.088 63.288 63.200 0.001 0.000 0.766 79 S HN 0.359 nan 8.310 nan 0.000 0.533 80 K N 1.233 121.647 120.400 0.023 0.000 2.404 80 K HA 0.180 4.673 4.320 0.288 0.000 0.194 80 K C 0.632 177.221 176.600 -0.019 0.000 1.023 80 K CA -0.111 56.171 56.287 -0.009 0.000 1.094 80 K CB 0.329 32.826 32.500 -0.004 0.000 0.841 80 K HN 0.131 nan 8.250 nan 0.000 0.523 81 S N 1.352 117.042 115.700 -0.017 0.000 2.549 81 S HA -0.036 4.607 4.470 0.288 0.000 0.283 81 S C 1.148 175.658 174.600 -0.150 0.000 1.320 81 S CA -0.267 57.883 58.200 -0.083 0.000 1.058 81 S CB 1.111 64.213 63.200 -0.162 0.000 0.882 81 S HN 0.316 nan 8.310 nan 0.000 0.498 82 E N 3.228 123.349 120.200 -0.132 0.000 2.209 82 E HA -0.115 4.408 4.350 0.288 0.000 0.196 82 E C 1.536 178.021 176.600 -0.191 0.000 0.993 82 E CA 1.182 57.507 56.400 -0.126 0.000 0.819 82 E CB -0.033 29.616 29.700 -0.087 0.000 0.745 82 E HN 0.672 nan 8.360 nan 0.000 0.477 83 V N 1.004 120.703 119.914 -0.359 0.000 2.343 83 V HA -0.283 4.010 4.120 0.288 0.000 0.247 83 V C 2.286 178.132 176.094 -0.414 0.000 1.051 83 V CA 1.717 63.721 62.300 -0.494 0.000 1.036 83 V CB -0.380 30.844 31.823 -0.998 0.000 0.654 83 V HN 0.349 nan 8.190 nan 0.000 0.451 84 I N -0.436 119.868 120.570 -0.445 0.000 2.202 84 I HA -0.224 4.119 4.170 0.288 0.000 0.242 84 I C 2.768 178.950 176.117 0.108 0.000 1.091 84 I CA 1.702 62.896 61.300 -0.178 0.000 1.368 84 I CB -0.469 37.474 38.000 -0.094 0.000 1.058 84 I HN 0.208 nan 8.210 nan 0.000 0.410 85 R N 1.089 121.605 120.500 0.027 0.000 2.096 85 R HA -0.229 4.284 4.340 0.288 0.000 0.240 85 R C 1.804 178.171 176.300 0.111 0.000 1.139 85 R CA 2.275 58.407 56.100 0.054 0.000 0.952 85 R CB -0.254 30.016 30.300 -0.049 0.000 0.854 85 R HN 0.301 nan 8.270 nan 0.000 0.436 86 D N -0.195 120.225 120.400 0.033 0.000 2.178 86 D HA -0.164 4.649 4.640 0.288 0.000 0.202 86 D C 1.515 177.847 176.300 0.053 0.000 0.974 86 D CA 0.812 54.825 54.000 0.021 0.000 0.841 86 D CB -0.332 40.452 40.800 -0.026 0.000 0.953 86 D HN 0.223 nan 8.370 nan 0.000 0.478 87 F N 0.608 120.517 119.950 -0.069 0.000 2.161 87 F HA -0.288 4.416 4.527 0.294 0.000 0.300 87 F C 1.878 177.622 175.800 -0.092 0.000 1.089 87 F CA 1.302 59.228 58.000 -0.123 0.000 1.282 87 F CB -0.420 38.430 39.000 -0.249 0.000 1.010 87 F HN -0.055 nan 8.300 nan 0.000 0.485 88 Y N 0.541 120.815 120.300 -0.042 0.000 2.256 88 Y HA -0.274 4.448 4.550 0.286 0.000 0.288 88 Y C 2.817 178.604 175.900 -0.188 0.000 1.155 88 Y CA 2.135 60.171 58.100 -0.107 0.000 1.203 88 Y CB -1.071 37.366 38.460 -0.038 0.000 0.980 88 Y HN 0.244 nan 8.280 nan 0.000 0.530 89 T N -4.364 110.177 114.554 -0.023 0.000 2.983 89 T HA -0.033 4.490 4.350 0.288 0.000 0.250 89 T C 1.353 175.969 174.700 -0.140 0.000 1.037 89 T CA 1.185 63.244 62.100 -0.068 0.000 1.142 89 T CB -0.099 68.750 68.868 -0.032 0.000 0.876 89 T HN 0.162 nan 8.240 nan 0.000 0.455 90 D N 0.694 120.988 120.400 -0.178 0.000 2.392 90 D HA 0.121 4.934 4.640 0.288 0.000 0.206 90 D C 0.368 176.512 176.300 -0.260 0.000 1.046 90 D CA 0.024 53.925 54.000 -0.165 0.000 0.865 90 D CB 0.200 40.948 40.800 -0.087 0.000 0.969 90 D HN 0.136 nan 8.370 nan 0.000 0.509 91 R N 1.751 121.904 120.500 -0.578 0.000 3.516 91 R HA -0.160 4.353 4.340 0.288 0.000 0.271 91 R C -0.431 175.723 176.300 -0.244 0.000 1.098 91 R CA 0.426 55.974 56.100 -0.919 0.000 0.732 91 R CB -2.578 27.370 30.300 -0.587 0.000 1.152 91 R HN 0.234 nan 8.270 nan 0.000 0.455 92 D N 0.923 121.331 120.400 0.013 0.000 2.411 92 D HA 0.104 4.917 4.640 0.288 0.000 0.225 92 D C 1.385 177.906 176.300 0.369 0.000 1.156 92 D CA 0.470 54.576 54.000 0.176 0.000 0.874 92 D CB 0.851 41.711 40.800 0.099 0.000 1.034 92 D HN 0.302 nan 8.370 nan 0.000 0.502 93 T N 0.619 115.414 114.554 0.401 0.000 2.867 93 T HA -0.142 4.381 4.350 0.288 0.000 0.268 93 T C 1.153 176.007 174.700 0.258 0.000 1.057 93 T CA 0.721 63.052 62.100 0.386 0.000 1.136 93 T CB 0.128 69.273 68.868 0.463 0.000 0.874 93 T HN 0.166 nan 8.240 nan 0.000 0.466 94 D N 1.193 121.716 120.400 0.205 0.000 2.144 94 D HA -0.021 4.792 4.640 0.288 0.000 0.200 94 D C 2.317 178.722 176.300 0.176 0.000 0.978 94 D CA 0.685 54.784 54.000 0.164 0.000 0.833 94 D CB -0.462 40.394 40.800 0.093 0.000 0.961 94 D HN 0.315 nan 8.370 nan 0.000 0.470 95 V N 0.954 120.958 119.914 0.150 0.000 2.307 95 V HA -0.200 4.093 4.120 0.288 0.000 0.245 95 V C 2.447 178.608 176.094 0.111 0.000 1.045 95 V CA 1.031 63.420 62.300 0.149 0.000 1.024 95 V CB -0.401 31.479 31.823 0.095 0.000 0.651 95 V HN 0.132 nan 8.190 nan 0.000 0.449 96 L N 0.676 121.893 121.223 -0.010 0.000 2.017 96 L HA -0.126 4.387 4.340 0.288 0.000 0.208 96 L C 2.229 179.118 176.870 0.032 0.000 1.073 96 L CA 1.921 56.617 54.840 -0.240 0.000 0.745 96 L CB -0.972 40.613 42.059 -0.790 0.000 0.894 96 L HN 0.304 nan 8.230 nan 0.000 0.432 97 N N -0.961 117.885 118.700 0.243 0.000 2.120 97 N HA -0.225 4.688 4.740 0.288 0.000 0.188 97 N C 1.828 177.581 175.510 0.405 0.000 1.024 97 N CA 1.454 54.770 53.050 0.443 0.000 0.852 97 N CB -0.480 38.267 38.487 0.433 0.000 1.003 97 N HN 0.348 nan 8.380 nan 0.000 0.424 98 F N 1.187 121.234 119.950 0.161 0.000 2.186 98 F HA -0.081 4.619 4.527 0.289 0.000 0.299 98 F C 2.134 177.995 175.800 0.101 0.000 1.090 98 F CA 0.497 58.568 58.000 0.118 0.000 1.307 98 F CB -0.770 38.285 39.000 0.092 0.000 1.019 98 F HN -0.061 nan 8.300 nan 0.000 0.489 99 F N 0.031 119.929 119.950 -0.087 0.000 2.065 99 F HA -0.276 4.424 4.527 0.287 0.000 0.298 99 F C 2.104 177.764 175.800 -0.234 0.000 1.112 99 F CA 2.055 59.888 58.000 -0.277 0.000 1.212 99 F CB -1.104 37.659 39.000 -0.395 0.000 0.975 99 F HN -0.027 nan 8.300 nan 0.000 0.476 100 F N -0.135 119.760 119.950 -0.091 0.000 2.146 100 F HA -0.205 4.505 4.527 0.306 0.000 0.298 100 F C 2.516 178.219 175.800 -0.162 0.000 1.096 100 F CA 0.702 58.589 58.000 -0.189 0.000 1.275 100 F CB -0.551 38.502 39.000 0.088 0.000 1.008 100 F HN 0.070 nan 8.300 nan 0.000 0.480 101 L N -0.199 121.101 121.223 0.127 0.000 2.013 101 L HA -0.255 4.258 4.340 0.288 0.000 0.212 101 L C 2.281 179.105 176.870 -0.077 0.000 1.073 101 L CA 1.978 56.856 54.840 0.064 0.000 0.753 101 L CB -0.880 41.276 42.059 0.160 0.000 0.890 101 L HN 0.124 nan 8.230 nan 0.000 0.432 102 S N 0.231 115.794 115.700 -0.229 0.000 2.355 102 S HA -0.137 4.506 4.470 0.288 0.000 0.222 102 S C 1.948 176.413 174.600 -0.226 0.000 1.031 102 S CA 1.476 59.507 58.200 -0.280 0.000 0.993 102 S CB -0.262 62.679 63.200 -0.432 0.000 0.859 102 S HN 0.431 nan 8.310 nan 0.000 0.453 103 I N 1.970 122.364 120.570 -0.294 0.000 2.179 103 I HA -0.217 4.127 4.170 0.288 0.000 0.242 103 I C 2.070 178.069 176.117 -0.196 0.000 1.088 103 I CA 1.275 62.416 61.300 -0.265 0.000 1.357 103 I CB -0.481 37.305 38.000 -0.358 0.000 1.051 103 I HN 0.147 nan 8.210 nan 0.000 0.409 104 D N 0.492 120.803 120.400 -0.148 0.000 2.117 104 D HA -0.202 4.611 4.640 0.288 0.000 0.197 104 D C 2.244 178.499 176.300 -0.075 0.000 0.987 104 D CA 1.227 55.160 54.000 -0.111 0.000 0.829 104 D CB -0.282 40.487 40.800 -0.051 0.000 0.961 104 D HN 0.432 nan 8.370 nan 0.000 0.460 105 Q N 0.024 119.787 119.800 -0.061 0.000 2.297 105 Q HA -0.063 4.450 4.340 0.288 0.000 0.204 105 Q C 2.117 178.097 176.000 -0.032 0.000 0.962 105 Q CA 1.131 56.912 55.803 -0.036 0.000 0.879 105 Q CB 0.063 28.785 28.738 -0.027 0.000 0.947 105 Q HN 0.284 nan 8.270 nan 0.000 0.462 106 S N -0.118 115.553 115.700 -0.048 0.000 2.436 106 S HA -0.094 4.550 4.470 0.288 0.000 0.228 106 S C 0.721 175.329 174.600 0.012 0.000 1.014 106 S CA 0.995 59.180 58.200 -0.024 0.000 0.950 106 S CB 0.312 63.490 63.200 -0.037 0.000 0.784 106 S HN 0.180 nan 8.310 nan 0.000 0.504 107 D N 1.316 121.723 120.400 0.011 0.000 2.735 107 D HA 0.355 5.168 4.640 0.288 0.000 0.291 107 D C -2.130 174.201 176.300 0.052 0.000 1.205 107 D CA -1.958 52.097 54.000 0.090 0.000 0.777 107 D CB 1.369 42.305 40.800 0.227 0.000 1.234 107 D HN 0.080 nan 8.370 nan 0.000 0.520 108 P HA -0.102 nan 4.420 nan 0.000 0.221 108 P C 1.184 178.453 177.300 -0.050 0.000 1.150 108 P CA 0.725 63.812 63.100 -0.022 0.000 0.800 108 P CB 0.149 31.839 31.700 -0.017 0.000 0.787 109 S N -1.689 113.954 115.700 -0.094 0.000 2.562 109 S HA -0.060 4.583 4.470 0.288 0.000 0.221 109 S C 0.632 174.960 174.600 -0.454 0.000 0.975 109 S CA 0.074 58.121 58.200 -0.254 0.000 0.918 109 S CB -1.194 61.808 63.200 -0.329 0.000 0.772 109 S HN 0.276 nan 8.310 nan 0.000 0.531 110 H N 2.213 121.268 119.070 -0.024 0.000 2.412 110 H HA 0.445 5.169 4.556 0.281 0.000 0.239 110 H C -0.078 175.189 175.328 -0.102 0.000 1.388 110 H CA -0.051 55.935 56.048 -0.104 0.000 1.148 110 H CB 0.309 30.061 29.762 -0.016 0.000 1.637 110 H HN 0.442 nan 8.280 nan 0.000 0.542 111 T N -1.271 113.242 114.554 -0.069 0.000 2.893 111 T HA 0.498 5.021 4.350 0.288 0.000 0.291 111 T C -2.888 171.763 174.700 -0.081 0.000 1.028 111 T CA -2.386 59.667 62.100 -0.078 0.000 0.995 111 T CB 2.765 71.589 68.868 -0.073 0.000 1.051 111 T HN -0.021 nan 8.240 nan 0.000 0.470 112 P HA 0.415 nan 4.420 nan 0.000 0.276 112 P C 0.238 177.511 177.300 -0.046 0.000 1.244 112 P CA -0.314 62.742 63.100 -0.073 0.000 0.801 112 P CB 1.081 32.720 31.700 -0.103 0.000 1.006 113 E N 0.176 120.343 120.200 -0.055 0.000 2.150 113 E HA 0.043 4.567 4.350 0.288 0.000 0.193 113 E C 0.377 177.118 176.600 0.235 0.000 0.985 113 E CA 1.370 57.806 56.400 0.061 0.000 0.814 113 E CB -0.402 29.265 29.700 -0.055 0.000 0.752 113 E HN 0.589 nan 8.360 nan 0.000 0.466 114 F N -2.571 117.390 119.950 0.017 0.000 2.693 114 F HA 0.620 5.377 4.527 0.384 0.000 0.309 114 F C -0.949 174.863 175.800 0.020 0.000 1.129 114 F CA -1.351 56.665 58.000 0.028 0.000 0.948 114 F CB 1.277 40.319 39.000 0.071 0.000 1.315 114 F HN -0.448 nan 8.300 nan 0.000 0.447 115 R N 1.505 122.132 120.500 0.212 0.000 2.807 115 R HA 0.822 5.335 4.340 0.288 0.000 0.276 115 R C -1.795 174.677 176.300 0.286 0.000 0.979 115 R CA -0.947 55.211 56.100 0.097 0.000 0.928 115 R CB 2.774 33.021 30.300 -0.089 0.000 1.191 115 R HN 0.817 nan 8.270 nan 0.000 0.471 116 F N -0.916 119.187 119.950 0.255 0.000 2.686 116 F HA 0.643 5.335 4.527 0.275 0.000 0.311 116 F C -1.687 174.455 175.800 0.571 0.000 1.128 116 F CA -1.335 56.832 58.000 0.278 0.000 0.946 116 F CB 1.370 40.417 39.000 0.078 0.000 1.336 116 F HN 0.154 nan 8.300 nan 0.000 0.457 117 L N 1.641 123.324 121.223 0.766 0.000 2.381 117 L HA 0.781 5.295 4.340 0.288 0.000 0.268 117 L C -0.577 176.657 176.870 0.606 0.000 0.997 117 L CA -0.794 54.436 54.840 0.650 0.000 0.818 117 L CB 2.777 45.124 42.059 0.480 0.000 1.310 117 L HN 0.978 nan 8.230 nan 0.000 0.416 118 T N -2.833 112.117 114.554 0.660 0.000 2.908 118 T HA 0.603 5.126 4.350 0.288 0.000 0.290 118 T C -0.644 174.391 174.700 0.559 0.000 1.034 118 T CA -0.897 61.541 62.100 0.564 0.000 1.010 118 T CB 2.338 71.596 68.868 0.650 0.000 1.068 118 T HN 0.576 nan 8.240 nan 0.000 0.481 119 D N -0.388 120.267 120.400 0.425 0.000 2.509 119 D HA 0.204 5.017 4.640 0.288 0.000 0.275 119 D C 0.964 177.475 176.300 0.351 0.000 1.189 119 D CA -0.593 53.628 54.000 0.369 0.000 1.098 119 D CB -0.313 40.622 40.800 0.225 0.000 1.177 119 D HN 0.778 nan 8.370 nan 0.000 0.599 120 H N -1.497 117.706 119.070 0.223 0.000 2.524 120 H HA 0.119 4.848 4.556 0.287 0.000 0.282 120 H C 0.914 176.341 175.328 0.165 0.000 1.016 120 H CA 0.657 56.816 56.048 0.184 0.000 1.270 120 H CB 0.475 30.311 29.762 0.124 0.000 1.394 120 H HN 0.157 nan 8.280 nan 0.000 0.568 121 K N -0.550 120.004 120.400 0.258 0.000 2.350 121 K HA 0.248 4.741 4.320 0.288 0.000 0.196 121 K C 0.684 177.378 176.600 0.157 0.000 1.084 121 K CA 0.446 56.840 56.287 0.178 0.000 0.967 121 K CB 1.757 34.337 32.500 0.134 0.000 0.950 121 K HN 0.268 nan 8.250 nan 0.000 0.512 122 G N -0.101 108.810 108.800 0.185 0.000 2.325 122 G HA2 0.215 4.349 3.960 0.288 0.000 0.295 122 G HA3 0.215 4.349 3.960 0.288 0.000 0.295 122 G C -1.541 173.475 174.900 0.193 0.000 1.274 122 G CA -1.117 44.077 45.100 0.156 0.000 0.857 122 G HN -0.039 nan 8.290 nan 0.000 0.499 123 I N 1.479 122.138 120.570 0.148 0.000 2.556 123 I HA 0.214 4.557 4.170 0.288 0.000 0.284 123 I C 1.556 177.791 176.117 0.197 0.000 1.114 123 I CA 0.067 61.480 61.300 0.189 0.000 1.418 123 I CB 0.974 39.022 38.000 0.080 0.000 1.394 123 I HN 0.561 nan 8.210 nan 0.000 0.552 124 I N 2.907 123.642 120.570 0.276 0.000 4.070 124 I HA 0.361 4.704 4.170 0.288 0.000 0.328 124 I C -0.051 176.346 176.117 0.466 0.000 1.298 124 I CA -0.195 61.277 61.300 0.287 0.000 1.173 124 I CB 0.446 38.568 38.000 0.203 0.000 1.051 124 I HN 0.616 nan 8.210 nan 0.000 0.409 125 W N 3.129 124.558 121.300 0.215 0.000 3.645 125 W HA 0.437 5.267 4.660 0.283 0.000 0.285 125 W C -2.420 174.198 176.519 0.165 0.000 1.266 125 W CA -0.713 56.736 57.345 0.174 0.000 1.212 125 W CB 1.092 30.575 29.460 0.039 0.000 1.306 125 W HN 0.215 nan 8.180 nan 0.000 0.552 126 D N 2.607 122.522 120.400 -0.807 0.000 2.570 126 D HA 0.189 5.002 4.640 0.288 0.000 0.244 126 D C -0.072 175.276 176.300 -1.587 0.000 1.178 126 D CA -0.407 52.937 54.000 -1.094 0.000 0.881 126 D CB 1.907 42.434 40.800 -0.454 0.000 1.453 126 D HN 0.418 nan 8.370 nan 0.000 0.447 127 D N -0.929 118.777 120.400 -1.157 0.000 2.336 127 D HA 0.141 4.954 4.640 0.288 0.000 0.229 127 D C 1.583 177.756 176.300 -0.211 0.000 1.061 127 D CA 0.616 54.276 54.000 -0.567 0.000 0.875 127 D CB -0.130 40.561 40.800 -0.181 0.000 0.904 127 D HN 0.857 nan 8.370 nan 0.000 0.525 128 G N 0.770 109.398 108.800 -0.287 0.000 2.267 128 G HA2 -0.403 3.730 3.960 0.288 0.000 0.257 128 G HA3 -0.403 3.730 3.960 0.288 0.000 0.257 128 G C 1.240 176.120 174.900 -0.033 0.000 0.998 128 G CA 0.363 45.380 45.100 -0.138 0.000 0.620 128 G HN 0.369 nan 8.290 nan 0.000 0.529 129 N N 0.928 119.640 118.700 0.019 0.000 2.396 129 N HA 0.144 5.057 4.740 0.288 0.000 0.180 129 N C 2.465 178.074 175.510 0.166 0.000 1.028 129 N CA 1.490 54.673 53.050 0.222 0.000 0.893 129 N CB -0.478 38.147 38.487 0.231 0.000 0.967 129 N HN 0.749 nan 8.380 nan 0.000 0.440 130 A N 1.109 123.706 122.820 -0.371 0.000 1.978 130 A HA -0.180 4.313 4.320 0.288 0.000 0.220 130 A C 1.633 179.038 177.584 -0.298 0.000 1.170 130 A CA 1.211 52.749 52.037 -0.833 0.000 0.636 130 A CB -0.683 17.466 19.000 -1.418 0.000 0.810 130 A HN 0.305 nan 8.150 nan 0.000 0.448 131 H N -1.476 117.483 119.070 -0.185 0.000 2.456 131 H HA -0.072 4.660 4.556 0.294 0.000 0.296 131 H C 1.544 176.691 175.328 -0.301 0.000 1.079 131 H CA 1.007 56.907 56.048 -0.246 0.000 1.322 131 H CB -0.536 29.041 29.762 -0.308 0.000 1.388 131 H HN 0.623 nan 8.280 nan 0.000 0.538 132 F N -0.358 119.496 119.950 -0.160 0.000 2.494 132 F HA -0.136 4.562 4.527 0.286 0.000 0.298 132 F C 0.979 176.419 175.800 -0.599 0.000 1.106 132 F CA 0.815 58.577 58.000 -0.397 0.000 1.452 132 F CB -0.166 38.518 39.000 -0.526 0.000 1.085 132 F HN 0.127 nan 8.300 nan 0.000 0.569 133 Y N -1.076 119.287 120.300 0.105 0.000 2.636 133 Y HA 0.419 5.178 4.550 0.349 0.000 0.260 133 Y C 1.507 177.420 175.900 0.021 0.000 1.177 133 Y CA -0.106 58.044 58.100 0.084 0.000 1.209 133 Y CB 0.400 38.936 38.460 0.126 0.000 1.166 133 Y HN 0.007 nan 8.280 nan 0.000 0.531 134 G N 0.452 109.282 108.800 0.050 0.000 2.143 134 G HA2 -0.258 3.875 3.960 0.288 0.000 0.248 134 G HA3 -0.258 3.875 3.960 0.288 0.000 0.248 134 G C -0.335 174.566 174.900 0.002 0.000 0.991 134 G CA 0.180 45.287 45.100 0.012 0.000 0.689 134 G HN 0.149 nan 8.290 nan 0.000 0.522 135 V N 2.125 122.035 119.914 -0.006 0.000 2.383 135 V HA 0.524 4.817 4.120 0.288 0.000 0.275 135 V C 0.562 176.656 176.094 -0.000 0.000 1.036 135 V CA -0.449 61.813 62.300 -0.063 0.000 0.889 135 V CB 1.238 32.940 31.823 -0.201 0.000 0.985 135 V HN 0.646 nan 8.190 nan 0.000 0.459 136 N N 3.038 121.721 118.700 -0.029 0.000 2.604 136 N HA 0.257 5.170 4.740 0.288 0.000 0.297 136 N C 0.532 176.019 175.510 -0.038 0.000 1.266 136 N CA -0.780 52.263 53.050 -0.011 0.000 0.961 136 N CB 0.480 38.922 38.487 -0.074 0.000 1.166 136 N HN 0.327 nan 8.380 nan 0.000 0.601 137 D N -0.504 119.878 120.400 -0.030 0.000 2.144 137 D HA -0.112 4.701 4.640 0.288 0.000 0.199 137 D C 1.588 177.828 176.300 -0.099 0.000 0.984 137 D CA 0.625 54.586 54.000 -0.065 0.000 0.834 137 D CB -0.009 40.765 40.800 -0.043 0.000 0.955 137 D HN 0.372 nan 8.370 nan 0.000 0.465 138 L N 0.838 122.013 121.223 -0.080 0.000 2.093 138 L HA -0.093 4.420 4.340 0.288 0.000 0.208 138 L C 2.165 178.979 176.870 -0.094 0.000 1.085 138 L CA 1.084 55.878 54.840 -0.076 0.000 0.755 138 L CB -0.511 41.513 42.059 -0.058 0.000 0.904 138 L HN 0.019 nan 8.230 nan 0.000 0.435 139 I N -0.523 119.986 120.570 -0.102 0.000 2.315 139 I HA -0.325 4.018 4.170 0.288 0.000 0.248 139 I C 2.546 178.559 176.117 -0.174 0.000 1.117 139 I CA 0.730 61.964 61.300 -0.110 0.000 1.404 139 I CB -0.164 37.784 38.000 -0.087 0.000 1.071 139 I HN 0.224 nan 8.210 nan 0.000 0.419 140 L N 0.421 121.488 121.223 -0.258 0.000 2.012 140 L HA -0.280 4.233 4.340 0.288 0.000 0.210 140 L C 2.446 179.063 176.870 -0.422 0.000 1.073 140 L CA 1.530 56.088 54.840 -0.471 0.000 0.748 140 L CB -0.673 41.053 42.059 -0.556 0.000 0.891 140 L HN 0.363 nan 8.230 nan 0.000 0.431 141 D N -0.549 119.701 120.400 -0.250 0.000 2.116 141 D HA -0.243 4.570 4.640 0.288 0.000 0.193 141 D C 2.290 178.515 176.300 -0.125 0.000 0.998 141 D CA 1.869 55.776 54.000 -0.155 0.000 0.836 141 D CB 0.108 40.853 40.800 -0.091 0.000 0.951 141 D HN 0.222 nan 8.370 nan 0.000 0.449 142 S N -1.083 114.550 115.700 -0.112 0.000 2.383 142 S HA -0.112 4.531 4.470 0.288 0.000 0.227 142 S C 2.083 176.645 174.600 -0.064 0.000 1.026 142 S CA 0.527 58.682 58.200 -0.074 0.000 0.981 142 S CB -0.335 62.828 63.200 -0.061 0.000 0.818 142 S HN 0.190 nan 8.310 nan 0.000 0.472 143 L N 1.990 123.161 121.223 -0.087 0.000 2.012 143 L HA 0.048 4.561 4.340 0.288 0.000 0.210 143 L C 2.879 179.753 176.870 0.008 0.000 1.073 143 L CA 1.949 56.782 54.840 -0.013 0.000 0.748 143 L CB -1.639 40.424 42.059 0.007 0.000 0.891 143 L HN 0.431 nan 8.230 nan 0.000 0.431 144 A N -0.679 122.068 122.820 -0.122 0.000 1.908 144 A HA -0.218 4.275 4.320 0.288 0.000 0.218 144 A C 2.088 179.690 177.584 0.030 0.000 1.181 144 A CA 1.883 53.818 52.037 -0.171 0.000 0.627 144 A CB -0.581 18.304 19.000 -0.192 0.000 0.818 144 A HN 0.546 nan 8.150 nan 0.000 0.445 145 N N -0.419 118.275 118.700 -0.010 0.000 2.270 145 N HA -0.077 4.836 4.740 0.288 0.000 0.181 145 N C 1.780 177.264 175.510 -0.043 0.000 1.016 145 N CA 1.023 54.060 53.050 -0.022 0.000 0.870 145 N CB -0.331 38.138 38.487 -0.030 0.000 0.979 145 N HN 0.530 nan 8.380 nan 0.000 0.431 146 R N 0.242 120.731 120.500 -0.018 0.000 2.115 146 R HA 0.076 4.589 4.340 0.288 0.000 0.226 146 R C 0.275 176.554 176.300 -0.035 0.000 1.100 146 R CA 0.471 56.555 56.100 -0.026 0.000 0.980 146 R CB 0.202 30.503 30.300 0.001 0.000 0.875 146 R HN -0.056 nan 8.270 nan 0.000 0.445 147 V N 2.083 122.028 119.914 0.053 0.000 2.218 147 V HA 0.043 4.336 4.120 0.288 0.000 0.261 147 V C 0.782 176.838 176.094 -0.062 0.000 1.142 147 V CA 0.041 62.385 62.300 0.073 0.000 0.965 147 V CB 0.884 32.913 31.823 0.343 0.000 1.190 147 V HN 0.258 nan 8.190 nan 0.000 0.478 148 S N 1.757 117.272 115.700 -0.308 0.000 2.548 148 S HA 0.334 4.977 4.470 0.288 0.000 0.215 148 S C 0.081 174.124 174.600 -0.929 0.000 0.976 148 S CA -0.025 57.815 58.200 -0.600 0.000 0.908 148 S CB -0.072 62.696 63.200 -0.720 0.000 0.781 148 S HN 0.410 nan 8.310 nan 0.000 0.519 149 F N 1.210 121.054 119.950 -0.176 0.000 2.563 149 F HA 0.602 5.299 4.527 0.284 0.000 0.316 149 F C 0.374 176.155 175.800 -0.032 0.000 1.076 149 F CA -1.064 56.871 58.000 -0.108 0.000 0.921 149 F CB 1.965 40.929 39.000 -0.061 0.000 1.209 149 F HN -0.141 nan 8.300 nan 0.000 0.462 150 S N 0.960 116.764 115.700 0.172 0.000 2.652 150 S HA 0.287 4.930 4.470 0.288 0.000 0.270 150 S C 0.013 174.655 174.600 0.070 0.000 1.243 150 S CA -0.632 57.607 58.200 0.065 0.000 0.999 150 S CB 0.646 63.893 63.200 0.079 0.000 0.973 150 S HN 0.788 nan 8.310 nan 0.000 0.544 151 N N 0.645 119.314 118.700 -0.052 0.000 2.901 151 N HA -0.135 4.778 4.740 0.288 0.000 0.248 151 N C -1.164 174.259 175.510 -0.145 0.000 1.044 151 N CA 0.711 53.697 53.050 -0.108 0.000 0.847 151 N CB -1.415 37.042 38.487 -0.050 0.000 1.127 151 N HN 0.558 nan 8.380 nan 0.000 0.562 152 N N -0.984 117.600 118.700 -0.192 0.000 2.484 152 N HA 0.281 5.194 4.740 0.288 0.000 0.269 152 N C -0.865 174.289 175.510 -0.594 0.000 1.237 152 N CA -0.386 52.455 53.050 -0.349 0.000 0.838 152 N CB 0.609 38.911 38.487 -0.309 0.000 1.593 152 N HN 0.048 nan 8.380 nan 0.000 0.485 153 W N 1.173 122.230 121.300 -0.406 0.000 2.266 153 W HA 0.323 5.215 4.660 0.386 0.000 0.317 153 W C -0.160 175.972 176.519 -0.645 0.000 1.310 153 W CA -0.100 57.040 57.345 -0.341 0.000 1.207 153 W CB 0.320 29.647 29.460 -0.220 0.000 1.199 153 W HN 0.337 nan 8.180 nan 0.000 0.544 154 Y N 2.503 122.999 120.300 0.328 0.000 2.393 154 Y HA 0.218 4.942 4.550 0.290 0.000 0.341 154 Y C -0.399 175.668 175.900 0.279 0.000 0.988 154 Y CA -1.532 56.718 58.100 0.250 0.000 1.078 154 Y CB 1.138 39.706 38.460 0.179 0.000 1.203 154 Y HN 0.272 nan 8.280 nan 0.000 0.453 155 Y N 4.678 125.137 120.300 0.265 0.000 2.365 155 Y HA 0.566 5.270 4.550 0.256 0.000 0.340 155 Y C -1.017 174.995 175.900 0.187 0.000 1.016 155 Y CA -1.241 56.969 58.100 0.184 0.000 1.196 155 Y CB 0.154 38.690 38.460 0.125 0.000 1.167 155 Y HN 0.464 nan 8.280 nan 0.000 0.509 156 I N 6.714 127.077 120.570 -0.345 0.000 2.466 156 I HA 0.217 4.560 4.170 0.288 0.000 0.289 156 I C -0.769 175.059 176.117 -0.481 0.000 1.026 156 I CA -0.885 60.209 61.300 -0.342 0.000 1.078 156 I CB 1.598 39.570 38.000 -0.046 0.000 1.249 156 I HN 0.564 nan 8.210 nan 0.000 0.429 157 N N 7.086 125.494 118.700 -0.487 0.000 2.457 157 N HA 0.429 5.342 4.740 0.288 0.000 0.250 157 N C -1.142 174.233 175.510 -0.224 0.000 0.982 157 N CA -0.306 52.525 53.050 -0.365 0.000 0.941 157 N CB 1.303 39.633 38.487 -0.262 0.000 1.120 157 N HN 0.394 nan 8.380 nan 0.000 0.505 158 V N 1.492 121.294 119.914 -0.186 0.000 2.680 158 V HA 0.596 4.889 4.120 0.288 0.000 0.309 158 V C 0.191 176.230 176.094 -0.090 0.000 1.052 158 V CA -1.206 61.033 62.300 -0.101 0.000 0.908 158 V CB 1.592 33.388 31.823 -0.045 0.000 1.001 158 V HN 0.536 nan 8.190 nan 0.000 0.431 159 M N 5.205 124.768 119.600 -0.062 0.000 2.146 159 M HA 0.553 5.206 4.480 0.288 0.000 0.352 159 M C 0.283 176.567 176.300 -0.026 0.000 1.343 159 M CA 0.577 55.852 55.300 -0.042 0.000 1.115 159 M CB 0.470 33.050 32.600 -0.032 0.000 1.657 159 M HN 1.227 nan 8.290 nan 0.000 0.471 160 T N 0.663 115.211 114.554 -0.011 0.000 2.919 160 T HA 0.525 5.048 4.350 0.288 0.000 0.282 160 T C 0.978 175.676 174.700 -0.003 0.000 1.020 160 T CA -0.190 61.910 62.100 -0.000 0.000 0.994 160 T CB 0.801 69.688 68.868 0.032 0.000 1.180 160 T HN 0.717 nan 8.240 nan 0.000 0.566 161 S N 0.195 115.889 115.700 -0.009 0.000 2.474 161 S HA -0.051 4.592 4.470 0.288 0.000 0.235 161 S C 1.661 176.258 174.600 -0.006 0.000 0.997 161 S CA 0.884 59.074 58.200 -0.017 0.000 0.949 161 S CB -1.093 62.086 63.200 -0.035 0.000 0.766 161 S HN 0.818 nan 8.310 nan 0.000 0.517 162 I N -2.593 117.984 120.570 0.012 0.000 3.941 162 I HA 0.639 4.982 4.170 0.288 0.000 0.335 162 I C 0.851 176.990 176.117 0.038 0.000 1.402 162 I CA -0.182 61.133 61.300 0.024 0.000 1.112 162 I CB -0.155 37.865 38.000 0.033 0.000 1.043 162 I HN 0.388 nan 8.210 nan 0.000 0.395 163 G N 1.034 109.852 108.800 0.030 0.000 2.422 163 G HA2 -0.140 3.993 3.960 0.288 0.000 0.607 163 G HA3 -0.140 3.993 3.960 0.288 0.000 0.607 163 G C -0.704 174.211 174.900 0.024 0.000 1.270 163 G CA -0.438 44.682 45.100 0.033 0.000 0.992 163 G HN 0.208 nan 8.290 nan 0.000 0.499 164 S N 1.005 116.715 115.700 0.016 0.000 2.537 164 S HA 0.521 5.164 4.470 0.288 0.000 0.286 164 S C 0.478 175.030 174.600 -0.080 0.000 1.299 164 S CA -0.062 58.094 58.200 -0.073 0.000 1.067 164 S CB 0.564 63.713 63.200 -0.085 0.000 0.864 164 S HN 0.624 nan 8.310 nan 0.000 0.494 165 R N 2.061 122.466 120.500 -0.158 0.000 2.740 165 R HA 0.408 4.921 4.340 0.288 0.000 0.282 165 R C -0.808 175.379 176.300 -0.188 0.000 0.969 165 R CA -0.568 55.511 56.100 -0.034 0.000 0.918 165 R CB 1.282 31.642 30.300 0.101 0.000 1.175 165 R HN 0.719 nan 8.270 nan 0.000 0.464 166 H N 3.140 122.299 119.070 0.148 0.000 2.646 166 H HA 0.468 5.189 4.556 0.275 0.000 0.328 166 H C -0.118 175.346 175.328 0.226 0.000 0.998 166 H CA -0.407 55.766 56.048 0.208 0.000 1.225 166 H CB 1.809 31.759 29.762 0.312 0.000 1.457 166 H HN 0.250 nan 8.280 nan 0.000 0.505 167 M N 2.823 122.587 119.600 0.272 0.000 2.619 167 M HA 0.328 4.981 4.480 0.288 0.000 0.297 167 M C -1.124 175.355 176.300 0.298 0.000 1.229 167 M CA -1.174 54.266 55.300 0.234 0.000 0.860 167 M CB 2.718 35.407 32.600 0.148 0.000 1.741 167 M HN 0.187 nan 8.290 nan 0.000 0.462 168 L N 1.972 123.358 121.223 0.272 0.000 2.296 168 L HA 0.683 5.196 4.340 0.288 0.000 0.286 168 L C -0.886 176.277 176.870 0.489 0.000 1.023 168 L CA -0.368 54.655 54.840 0.305 0.000 0.812 168 L CB 1.841 43.867 42.059 -0.056 0.000 1.223 168 L HN 0.413 nan 8.230 nan 0.000 0.421 169 V N 4.028 124.249 119.914 0.512 0.000 2.656 169 V HA 0.649 4.942 4.120 0.288 0.000 0.307 169 V C -0.355 175.895 176.094 0.261 0.000 1.051 169 V CA -0.846 61.690 62.300 0.392 0.000 0.893 169 V CB 2.232 34.245 31.823 0.316 0.000 0.999 169 V HN 0.703 nan 8.190 nan 0.000 0.426 170 R N 3.020 123.484 120.500 -0.059 0.000 2.744 170 R HA 0.743 5.256 4.340 0.288 0.000 0.279 170 R C -0.831 175.379 176.300 -0.150 0.000 0.977 170 R CA -0.802 55.103 56.100 -0.325 0.000 0.906 170 R CB 2.225 31.865 30.300 -1.100 0.000 1.197 170 R HN 0.923 nan 8.270 nan 0.000 0.463 171 R N 1.982 122.351 120.500 -0.218 0.000 2.750 171 R HA 0.644 5.157 4.340 0.288 0.000 0.281 171 R C -1.345 174.783 176.300 -0.287 0.000 0.972 171 R CA -0.752 55.074 56.100 -0.458 0.000 0.912 171 R CB 1.964 31.626 30.300 -1.064 0.000 1.187 171 R HN 0.342 nan 8.270 nan 0.000 0.464 172 V N -0.962 118.792 119.914 -0.268 0.000 2.876 172 V HA 0.681 4.974 4.120 0.288 0.000 0.312 172 V C -2.722 173.378 176.094 0.010 0.000 1.085 172 V CA -2.755 59.432 62.300 -0.187 0.000 0.945 172 V CB 1.807 33.368 31.823 -0.436 0.000 1.017 172 V HN 0.809 nan 8.190 nan 0.000 0.428 173 P HA 0.361 nan 4.420 nan 0.000 0.275 173 P C -0.859 176.298 177.300 -0.239 0.000 1.228 173 P CA -0.124 62.828 63.100 -0.245 0.000 0.786 173 P CB 0.897 32.486 31.700 -0.185 0.000 0.927 174 I N 3.580 123.948 120.570 -0.337 0.000 2.306 174 I HA 0.188 4.531 4.170 0.288 0.000 0.288 174 I C 0.521 176.456 176.117 -0.305 0.000 1.036 174 I CA -1.022 60.118 61.300 -0.267 0.000 1.221 174 I CB 0.075 37.898 38.000 -0.295 0.000 1.385 174 I HN 0.246 nan 8.210 nan 0.000 0.472 175 L N 6.466 127.566 121.223 -0.206 0.000 2.371 175 L HA 0.295 4.808 4.340 0.288 0.000 0.272 175 L C 0.187 176.960 176.870 -0.163 0.000 1.124 175 L CA 0.246 54.984 54.840 -0.170 0.000 0.816 175 L CB 0.606 42.596 42.059 -0.115 0.000 1.129 175 L HN 0.413 nan 8.230 nan 0.000 0.448 176 D N 6.167 126.478 120.400 -0.148 0.000 2.428 176 D HA 0.278 5.091 4.640 0.288 0.000 0.221 176 D C -1.913 174.339 176.300 -0.081 0.000 1.123 176 D CA -2.009 51.919 54.000 -0.119 0.000 0.869 176 D CB 1.481 42.213 40.800 -0.114 0.000 1.032 176 D HN 0.325 nan 8.370 nan 0.000 0.506 177 P HA -0.065 nan 4.420 nan 0.000 0.242 177 P C 1.065 178.339 177.300 -0.042 0.000 1.197 177 P CA 0.433 63.502 63.100 -0.052 0.000 0.765 177 P CB 0.081 31.753 31.700 -0.047 0.000 0.936 178 S N -1.106 114.568 115.700 -0.043 0.000 2.461 178 S HA -0.046 4.597 4.470 0.288 0.000 0.228 178 S C 1.596 176.178 174.600 -0.030 0.000 1.005 178 S CA 1.476 59.655 58.200 -0.034 0.000 0.942 178 S CB -1.294 61.886 63.200 -0.033 0.000 0.776 178 S HN 0.313 nan 8.310 nan 0.000 0.514 179 T N -4.652 109.881 114.554 -0.035 0.000 2.966 179 T HA 0.527 5.050 4.350 0.288 0.000 0.254 179 T C 1.569 176.252 174.700 -0.029 0.000 0.961 179 T CA 0.703 62.786 62.100 -0.028 0.000 0.915 179 T CB -0.032 68.820 68.868 -0.026 0.000 1.186 179 T HN 1.216 nan 8.240 nan 0.000 0.505 180 G N 1.761 110.538 108.800 -0.038 0.000 2.159 180 G HA2 -0.190 3.943 3.960 0.288 0.000 0.256 180 G HA3 -0.190 3.943 3.960 0.288 0.000 0.256 180 G C -0.221 174.655 174.900 -0.041 0.000 0.977 180 G CA 0.203 45.280 45.100 -0.038 0.000 0.652 180 G HN 0.647 nan 8.290 nan 0.000 0.531 181 E N -0.425 119.748 120.200 -0.044 0.000 2.250 181 E HA 0.568 5.091 4.350 0.288 0.000 0.269 181 E C 0.100 176.655 176.600 -0.075 0.000 1.018 181 E CA -0.813 55.562 56.400 -0.041 0.000 0.873 181 E CB 2.154 31.846 29.700 -0.014 0.000 1.134 181 E HN 0.110 nan 8.360 nan 0.000 0.403 182 V N 2.922 122.790 119.914 -0.076 0.000 2.406 182 V HA 0.060 4.353 4.120 0.288 0.000 0.272 182 V C 1.475 177.518 176.094 -0.086 0.000 1.043 182 V CA -0.028 62.175 62.300 -0.161 0.000 0.915 182 V CB 0.700 32.386 31.823 -0.229 0.000 0.988 182 V HN 0.575 nan 8.190 nan 0.000 0.466 183 L N 4.290 125.342 121.223 -0.284 0.000 2.240 183 L HA 0.347 4.860 4.340 0.288 0.000 0.211 183 L C 1.180 177.846 176.870 -0.341 0.000 1.106 183 L CA 1.202 55.797 54.840 -0.408 0.000 0.793 183 L CB -0.224 41.330 42.059 -0.842 0.000 0.927 183 L HN 0.900 nan 8.230 nan 0.000 0.446 184 G N -1.480 107.101 108.800 -0.365 0.000 2.345 184 G HA2 0.212 4.345 3.960 0.288 0.000 0.285 184 G HA3 0.212 4.345 3.960 0.288 0.000 0.285 184 G C -1.799 172.787 174.900 -0.523 0.000 1.297 184 G CA -0.875 44.138 45.100 -0.145 0.000 0.875 184 G HN -0.173 nan 8.290 nan 0.000 0.506 185 F N 0.103 120.216 119.950 0.272 0.000 2.588 185 F HA 0.776 5.475 4.527 0.287 0.000 0.314 185 F C 0.518 176.414 175.800 0.160 0.000 1.069 185 F CA -0.702 57.345 58.000 0.078 0.000 0.931 185 F CB 2.625 41.532 39.000 -0.155 0.000 1.260 185 F HN 0.507 nan 8.300 nan 0.000 0.465 186 S N 1.928 117.737 115.700 0.182 0.000 2.462 186 S HA 0.748 5.391 4.470 0.288 0.000 0.294 186 S C -1.264 173.362 174.600 0.042 0.000 1.144 186 S CA -0.322 58.031 58.200 0.255 0.000 1.088 186 S CB 0.124 63.520 63.200 0.327 0.000 1.009 186 S HN 0.373 nan 8.310 nan 0.000 0.484 187 F N 3.414 123.283 119.950 -0.135 0.000 2.508 187 F HA 0.540 5.228 4.527 0.268 0.000 0.325 187 F C 0.282 175.741 175.800 -0.568 0.000 1.090 187 F CA -0.949 56.776 58.000 -0.459 0.000 0.945 187 F CB 1.780 40.011 39.000 -1.283 0.000 1.156 187 F HN 0.450 nan 8.300 nan 0.000 0.463 188 N N 1.451 119.910 118.700 -0.401 0.000 2.342 188 N HA 0.721 5.634 4.740 0.288 0.000 0.293 188 N C -1.302 174.107 175.510 -0.169 0.000 1.026 188 N CA -0.662 52.156 53.050 -0.388 0.000 0.857 188 N CB 2.061 40.237 38.487 -0.519 0.000 1.256 188 N HN 0.683 nan 8.380 nan 0.000 0.484 189 A N 1.489 124.112 122.820 -0.328 0.000 2.330 189 A HA 0.654 5.148 4.320 0.288 0.000 0.313 189 A C -0.794 176.614 177.584 -0.293 0.000 1.124 189 A CA -0.581 51.215 52.037 -0.403 0.000 0.774 189 A CB 0.787 19.047 19.000 -1.233 0.000 1.198 189 A HN 0.399 nan 8.150 nan 0.000 0.465 190 V N 3.184 123.091 119.914 -0.011 0.000 2.398 190 V HA 0.366 4.659 4.120 0.288 0.000 0.286 190 V C -0.210 175.892 176.094 0.013 0.000 1.026 190 V CA -0.459 61.849 62.300 0.013 0.000 0.868 190 V CB 1.537 33.454 31.823 0.157 0.000 0.982 190 V HN 0.626 nan 8.190 nan 0.000 0.443 191 V N 6.763 126.636 119.914 -0.070 0.000 2.350 191 V HA 0.292 4.585 4.120 0.288 0.000 0.276 191 V C 0.888 177.019 176.094 0.062 0.000 1.028 191 V CA -0.212 62.058 62.300 -0.050 0.000 0.860 191 V CB 1.350 32.961 31.823 -0.352 0.000 0.990 191 V HN 0.755 nan 8.190 nan 0.000 0.453 192 L N 2.109 123.427 121.223 0.157 0.000 2.179 192 L HA 0.069 4.582 4.340 0.288 0.000 0.208 192 L C 0.524 177.488 176.870 0.157 0.000 1.096 192 L CA 0.585 55.529 54.840 0.173 0.000 0.779 192 L CB -0.130 42.064 42.059 0.226 0.000 0.922 192 L HN 0.658 nan 8.230 nan 0.000 0.443 193 D N 1.474 121.992 120.400 0.196 0.000 2.450 193 D HA 0.003 4.816 4.640 0.288 0.000 0.247 193 D C 0.331 176.746 176.300 0.191 0.000 1.162 193 D CA 0.265 54.385 54.000 0.199 0.000 0.879 193 D CB 0.021 40.973 40.800 0.254 0.000 1.163 193 D HN 0.101 nan 8.370 nan 0.000 0.472 194 N N 1.423 120.221 118.700 0.162 0.000 2.714 194 N HA -0.229 4.684 4.740 0.288 0.000 0.250 194 N C -0.679 174.942 175.510 0.185 0.000 1.117 194 N CA 0.305 53.457 53.050 0.170 0.000 0.719 194 N CB -1.205 37.385 38.487 0.172 0.000 1.081 194 N HN 0.491 nan 8.380 nan 0.000 0.557 195 N N 0.492 119.282 118.700 0.149 0.000 2.807 195 N HA 0.087 5.000 4.740 0.288 0.000 0.259 195 N C 0.776 176.346 175.510 0.100 0.000 1.149 195 N CA -0.278 52.842 53.050 0.117 0.000 1.042 195 N CB -0.423 38.096 38.487 0.054 0.000 1.367 195 N HN 0.211 nan 8.380 nan 0.000 0.516 196 F N 2.952 122.911 119.950 0.015 0.000 2.171 196 F HA -0.136 4.563 4.527 0.286 0.000 0.300 196 F C 2.029 177.812 175.800 -0.027 0.000 1.090 196 F CA 1.539 59.538 58.000 -0.001 0.000 1.293 196 F CB 0.055 39.059 39.000 0.006 0.000 1.013 196 F HN 0.479 nan 8.300 nan 0.000 0.486 197 A N 0.182 123.017 122.820 0.026 0.000 1.902 197 A HA -0.181 4.312 4.320 0.288 0.000 0.217 197 A C 2.100 179.555 177.584 -0.216 0.000 1.181 197 A CA 1.737 53.721 52.037 -0.089 0.000 0.623 197 A CB -1.259 17.729 19.000 -0.021 0.000 0.818 197 A HN 0.459 nan 8.150 nan 0.000 0.443 198 L N -0.781 120.304 121.223 -0.230 0.000 2.017 198 L HA -0.163 4.350 4.340 0.288 0.000 0.208 198 L C 2.402 179.116 176.870 -0.260 0.000 1.073 198 L CA 2.029 56.667 54.840 -0.337 0.000 0.745 198 L CB -0.484 41.361 42.059 -0.356 0.000 0.894 198 L HN 0.313 nan 8.230 nan 0.000 0.432 199 M N -1.121 118.337 119.600 -0.236 0.000 2.175 199 M HA -0.135 4.518 4.480 0.288 0.000 0.264 199 M C 2.157 178.275 176.300 -0.303 0.000 1.063 199 M CA 1.236 56.401 55.300 -0.225 0.000 1.119 199 M CB -1.285 31.193 32.600 -0.204 0.000 1.377 199 M HN 0.243 nan 8.290 nan 0.000 0.415 200 E N 0.680 120.597 120.200 -0.471 0.000 2.085 200 E HA -0.205 4.319 4.350 0.288 0.000 0.194 200 E C 1.977 178.441 176.600 -0.227 0.000 0.994 200 E CA 1.254 57.404 56.400 -0.417 0.000 0.801 200 E CB -0.339 29.075 29.700 -0.476 0.000 0.743 200 E HN 0.537 nan 8.360 nan 0.000 0.453 201 K N 0.583 120.857 120.400 -0.209 0.000 2.057 201 K HA -0.098 4.395 4.320 0.288 0.000 0.207 201 K C 2.370 178.906 176.600 -0.106 0.000 1.049 201 K CA 0.844 57.041 56.287 -0.149 0.000 0.931 201 K CB -0.157 32.231 32.500 -0.186 0.000 0.714 201 K HN 0.049 nan 8.250 nan 0.000 0.440 202 L N 1.179 122.335 121.223 -0.111 0.000 2.046 202 L HA -0.183 4.330 4.340 0.288 0.000 0.208 202 L C 2.782 179.627 176.870 -0.042 0.000 1.077 202 L CA 1.603 56.414 54.840 -0.049 0.000 0.747 202 L CB -0.405 41.641 42.059 -0.022 0.000 0.896 202 L HN 0.302 nan 8.230 nan 0.000 0.432 203 K N -0.327 120.031 120.400 -0.069 0.000 2.001 203 K HA -0.141 4.352 4.320 0.288 0.000 0.208 203 K C 2.198 178.775 176.600 -0.038 0.000 1.048 203 K CA 1.770 58.026 56.287 -0.051 0.000 0.932 203 K CB 0.013 32.470 32.500 -0.072 0.000 0.715 203 K HN 0.105 nan 8.250 nan 0.000 0.437 204 S N 1.138 116.807 115.700 -0.051 0.000 2.345 204 S HA -0.106 4.537 4.470 0.288 0.000 0.220 204 S C 1.665 176.252 174.600 -0.021 0.000 1.031 204 S CA 1.434 59.614 58.200 -0.034 0.000 0.996 204 S CB -0.205 62.970 63.200 -0.042 0.000 0.882 204 S HN 0.400 nan 8.310 nan 0.000 0.445 205 E N 1.082 121.269 120.200 -0.022 0.000 2.347 205 E HA -0.053 4.470 4.350 0.288 0.000 0.196 205 E C 1.845 178.445 176.600 -0.002 0.000 1.008 205 E CA 1.065 57.461 56.400 -0.008 0.000 0.852 205 E CB -0.021 29.677 29.700 -0.003 0.000 0.783 205 E HN 0.574 nan 8.360 nan 0.000 0.505 206 S N 0.124 115.822 115.700 -0.003 0.000 2.556 206 S HA -0.014 4.630 4.470 0.288 0.000 0.216 206 S C 0.694 175.293 174.600 -0.001 0.000 0.970 206 S CA -0.302 57.898 58.200 0.002 0.000 0.912 206 S CB -0.058 63.144 63.200 0.004 0.000 0.790 206 S HN 0.272 nan 8.310 nan 0.000 0.504 207 N N 1.000 119.697 118.700 -0.004 0.000 2.705 207 N HA -0.162 4.751 4.740 0.288 0.000 0.255 207 N C -0.056 175.454 175.510 -0.000 0.000 1.008 207 N CA 0.641 53.690 53.050 -0.002 0.000 0.742 207 N CB -1.095 37.392 38.487 -0.000 0.000 0.906 207 N HN 0.630 nan 8.380 nan 0.000 0.541 208 V N -3.245 116.668 119.914 -0.001 0.000 3.166 208 V HA 0.475 4.768 4.120 0.288 0.000 0.317 208 V C 1.106 177.207 176.094 0.012 0.000 1.136 208 V CA -0.477 61.824 62.300 0.002 0.000 1.035 208 V CB 1.741 33.562 31.823 -0.004 0.000 1.110 208 V HN -0.019 nan 8.190 nan 0.000 0.450 209 D N 0.498 120.914 120.400 0.026 0.000 2.213 209 D HA 0.109 4.922 4.640 0.288 0.000 0.205 209 D C 0.071 176.417 176.300 0.078 0.000 0.961 209 D CA 1.200 55.235 54.000 0.058 0.000 0.853 209 D CB 0.306 41.158 40.800 0.087 0.000 0.967 209 D HN 0.604 nan 8.370 nan 0.000 0.496 210 N N -0.715 118.027 118.700 0.070 0.000 2.961 210 N HA 0.204 5.117 4.740 0.288 0.000 0.245 210 N C -1.413 174.120 175.510 0.038 0.000 1.404 210 N CA -0.454 52.641 53.050 0.075 0.000 0.880 210 N CB 2.934 41.527 38.487 0.177 0.000 1.461 210 N HN -0.155 nan 8.380 nan 0.000 0.510 211 V N -1.830 118.096 119.914 0.020 0.000 2.925 211 V HA 0.850 5.143 4.120 0.288 0.000 0.311 211 V C -0.950 175.150 176.094 0.011 0.000 1.104 211 V CA -0.639 61.662 62.300 0.001 0.000 0.954 211 V CB 1.832 33.642 31.823 -0.022 0.000 1.022 211 V HN 0.286 nan 8.190 nan 0.000 0.427 212 V N 4.683 124.599 119.914 0.004 0.000 2.577 212 V HA 0.532 4.825 4.120 0.288 0.000 0.303 212 V C -0.561 175.523 176.094 -0.017 0.000 1.042 212 V CA -0.465 61.840 62.300 0.008 0.000 0.872 212 V CB 1.608 33.443 31.823 0.020 0.000 0.998 212 V HN 0.987 nan 8.190 nan 0.000 0.423 213 L N 7.450 128.664 121.223 -0.015 0.000 2.289 213 L HA 0.827 5.340 4.340 0.288 0.000 0.285 213 L C -0.254 176.582 176.870 -0.056 0.000 1.049 213 L CA 0.137 54.952 54.840 -0.041 0.000 0.804 213 L CB 1.556 43.607 42.059 -0.014 0.000 1.195 213 L HN 0.601 nan 8.230 nan 0.000 0.428 214 V N 2.311 122.173 119.914 -0.087 0.000 2.914 214 V HA 0.992 5.285 4.120 0.288 0.000 0.314 214 V C -0.307 175.708 176.094 -0.132 0.000 1.084 214 V CA -0.478 61.766 62.300 -0.094 0.000 0.963 214 V CB 1.409 33.192 31.823 -0.066 0.000 1.025 214 V HN 1.069 nan 8.190 nan 0.000 0.432 215 A N 3.304 126.038 122.820 -0.142 0.000 2.285 215 A HA 0.713 5.206 4.320 0.288 0.000 0.310 215 A C 0.588 178.150 177.584 -0.036 0.000 1.266 215 A CA -0.267 51.702 52.037 -0.114 0.000 0.832 215 A CB -0.281 18.606 19.000 -0.189 0.000 1.163 215 A HN 1.218 nan 8.150 nan 0.000 0.499 216 N N 1.291 119.976 118.700 -0.026 0.000 1.758 216 N HA -0.335 4.578 4.740 0.288 0.000 0.152 216 N C 1.445 176.942 175.510 -0.021 0.000 0.558 216 N CA 2.734 55.777 53.050 -0.012 0.000 1.229 216 N CB -1.270 37.228 38.487 0.019 0.000 1.337 216 N HN 1.212 nan 8.380 nan 0.000 0.432 217 S N 0.301 115.997 115.700 -0.006 0.000 2.523 217 S HA 0.379 5.022 4.470 0.288 0.000 0.217 217 S C 0.480 175.077 174.600 -0.006 0.000 0.996 217 S CA -0.250 57.945 58.200 -0.007 0.000 0.921 217 S CB 0.538 63.739 63.200 0.002 0.000 0.829 217 S HN 0.304 nan 8.310 nan 0.000 0.495 218 V N 5.083 124.993 119.914 -0.007 0.000 2.383 218 V HA 0.430 4.723 4.120 0.288 0.000 0.275 218 V C -2.354 173.725 176.094 -0.024 0.000 1.036 218 V CA -2.163 60.137 62.300 -0.001 0.000 0.889 218 V CB 1.100 32.936 31.823 0.022 0.000 0.985 218 V HN 0.275 nan 8.190 nan 0.000 0.459 219 P HA 0.188 nan 4.420 nan 0.000 0.271 219 P C 0.261 177.558 177.300 -0.005 0.000 1.220 219 P CA 0.112 63.208 63.100 -0.006 0.000 0.768 219 P CB 1.212 32.923 31.700 0.018 0.000 0.848 220 L N 1.379 122.589 121.223 -0.022 0.000 2.500 220 L HA 0.446 4.959 4.340 0.288 0.000 0.219 220 L C 1.063 177.965 176.870 0.053 0.000 1.057 220 L CA 0.389 55.226 54.840 -0.005 0.000 0.854 220 L CB 0.101 42.112 42.059 -0.079 0.000 1.078 220 L HN 0.425 nan 8.230 nan 0.000 0.480 221 A N 0.692 123.541 122.820 0.047 0.000 2.608 221 A HA 0.628 5.121 4.320 0.288 0.000 0.292 221 A C -1.690 175.932 177.584 0.063 0.000 1.066 221 A CA -0.454 51.629 52.037 0.075 0.000 0.676 221 A CB 1.533 20.580 19.000 0.078 0.000 1.277 221 A HN 0.309 nan 8.150 nan 0.000 0.413 222 N N -1.775 116.980 118.700 0.091 0.000 2.961 222 N HA 0.465 5.378 4.740 0.288 0.000 0.245 222 N C -0.120 175.449 175.510 0.099 0.000 1.404 222 N CA 0.027 53.123 53.050 0.077 0.000 0.880 222 N CB 1.272 39.812 38.487 0.088 0.000 1.461 222 N HN 0.808 nan 8.380 nan 0.000 0.510 223 S N -0.538 115.182 115.700 0.033 0.000 2.540 223 S HA 0.259 4.902 4.470 0.288 0.000 0.218 223 S C 0.197 174.889 174.600 0.154 0.000 0.977 223 S CA -0.372 57.800 58.200 -0.048 0.000 0.918 223 S CB -0.394 62.715 63.200 -0.152 0.000 0.806 223 S HN 0.426 nan 8.310 nan 0.000 0.496 224 L N 1.880 123.198 121.223 0.159 0.000 2.525 224 L HA 0.195 4.708 4.340 0.288 0.000 0.278 224 L C 1.410 178.366 176.870 0.143 0.000 1.218 224 L CA 0.462 55.367 54.840 0.109 0.000 0.878 224 L CB -0.003 42.085 42.059 0.048 0.000 1.127 224 L HN 0.221 nan 8.230 nan 0.000 0.492 225 I N 1.350 121.963 120.570 0.072 0.000 2.406 225 I HA -0.018 4.325 4.170 0.288 0.000 0.249 225 I C 1.716 177.826 176.117 -0.011 0.000 1.122 225 I CA 1.245 62.574 61.300 0.049 0.000 1.431 225 I CB -0.173 37.844 38.000 0.029 0.000 1.087 225 I HN 0.964 nan 8.210 nan 0.000 0.424 226 G N 0.446 109.220 108.800 -0.044 0.000 2.229 226 G HA2 -0.212 3.921 3.960 0.288 0.000 0.189 226 G HA3 -0.212 3.921 3.960 0.288 0.000 0.189 226 G C 0.653 175.506 174.900 -0.078 0.000 1.000 226 G CA 0.304 45.369 45.100 -0.059 0.000 0.663 226 G HN 0.444 nan 8.290 nan 0.000 0.493 227 D N 0.987 121.336 120.400 -0.085 0.000 2.398 227 D HA 0.075 4.888 4.640 0.288 0.000 0.210 227 D C 0.793 177.024 176.300 -0.115 0.000 1.094 227 D CA 0.460 54.412 54.000 -0.080 0.000 0.839 227 D CB -0.114 40.656 40.800 -0.051 0.000 0.963 227 D HN 0.547 nan 8.370 nan 0.000 0.506 228 E N 1.905 121.982 120.200 -0.206 0.000 2.392 228 E HA 0.097 4.620 4.350 0.288 0.000 0.256 228 E C -1.629 174.805 176.600 -0.276 0.000 1.145 228 E CA -1.245 54.976 56.400 -0.299 0.000 0.929 228 E CB -0.011 29.355 29.700 -0.556 0.000 0.998 228 E HN -0.052 nan 8.360 nan 0.000 0.442 229 P HA 0.009 nan 4.420 nan 0.000 0.247 229 P C -0.704 176.651 177.300 0.092 0.000 1.225 229 P CA 0.741 63.846 63.100 0.008 0.000 0.768 229 P CB -0.498 31.265 31.700 0.104 0.000 1.020 230 Y N -1.311 118.994 120.300 0.009 0.000 2.588 230 Y HA 0.671 5.393 4.550 0.287 0.000 0.343 230 Y C -0.364 175.543 175.900 0.012 0.000 1.065 230 Y CA -1.788 56.317 58.100 0.008 0.000 1.038 230 Y CB 0.504 38.968 38.460 0.006 0.000 1.297 230 Y HN -0.244 nan 8.280 nan 0.000 0.467 231 N N -1.013 117.777 118.700 0.150 0.000 2.890 231 N HA 0.357 5.270 4.740 0.288 0.000 0.317 231 N C 0.055 175.660 175.510 0.157 0.000 1.355 231 N CA -0.830 52.271 53.050 0.085 0.000 0.803 231 N CB 0.877 39.386 38.487 0.036 0.000 1.465 231 N HN 0.483 nan 8.380 nan 0.000 0.591 232 V N -0.062 119.915 119.914 0.104 0.000 2.332 232 V HA -0.224 4.069 4.120 0.288 0.000 0.248 232 V C 2.450 178.588 176.094 0.074 0.000 1.055 232 V CA 2.648 65.006 62.300 0.096 0.000 1.038 232 V CB -1.523 30.340 31.823 0.068 0.000 0.651 232 V HN 0.845 nan 8.190 nan 0.000 0.450 233 A N -0.062 122.794 122.820 0.060 0.000 1.908 233 A HA -0.283 4.210 4.320 0.288 0.000 0.218 233 A C 1.994 179.605 177.584 0.046 0.000 1.181 233 A CA 2.126 54.190 52.037 0.045 0.000 0.627 233 A CB -0.638 18.384 19.000 0.037 0.000 0.818 233 A HN 0.574 nan 8.150 nan 0.000 0.445 234 D N -0.233 120.208 120.400 0.069 0.000 2.144 234 D HA -0.101 4.712 4.640 0.288 0.000 0.199 234 D C 2.043 178.361 176.300 0.029 0.000 0.984 234 D CA 1.511 55.548 54.000 0.062 0.000 0.834 234 D CB -0.433 40.435 40.800 0.113 0.000 0.955 234 D HN 0.272 nan 8.370 nan 0.000 0.465 235 V N 0.949 120.888 119.914 0.043 0.000 2.427 235 V HA -0.171 4.122 4.120 0.288 0.000 0.248 235 V C 2.526 178.613 176.094 -0.012 0.000 1.051 235 V CA 1.075 63.370 62.300 -0.008 0.000 1.048 235 V CB -0.322 31.513 31.823 0.020 0.000 0.666 235 V HN 0.164 nan 8.190 nan 0.000 0.456 236 L N -1.294 119.933 121.223 0.006 0.000 2.145 236 L HA 0.039 4.552 4.340 0.288 0.000 0.201 236 L C 1.477 178.345 176.870 -0.004 0.000 1.075 236 L CA 0.908 55.747 54.840 -0.002 0.000 0.773 236 L CB -0.225 41.837 42.059 0.006 0.000 0.936 236 L HN 0.346 nan 8.230 nan 0.000 0.451 249 L N 4.284 125.449 121.223 -0.097 0.000 2.265 249 L HA 0.673 5.186 4.340 0.288 0.000 0.289 249 L C -0.860 175.959 176.870 -0.084 0.000 1.033 249 L CA -0.077 54.718 54.840 -0.074 0.000 0.814 249 L CB 1.578 43.606 42.059 -0.052 0.000 1.203 249 L HN 0.294 nan 8.230 nan 0.000 0.423 250 V N 7.014 126.880 119.914 -0.079 0.000 2.409 250 V HA 0.501 4.794 4.120 0.288 0.000 0.291 250 V C 0.102 176.162 176.094 -0.057 0.000 1.020 250 V CA -0.440 61.815 62.300 -0.076 0.000 0.848 250 V CB 1.532 33.305 31.823 -0.083 0.000 0.990 250 V HN 0.621 nan 8.190 nan 0.000 0.430 251 I N 3.791 124.329 120.570 -0.052 0.000 2.474 251 I HA 0.466 4.809 4.170 0.288 0.000 0.294 251 I C 0.009 176.095 176.117 -0.052 0.000 1.005 251 I CA -0.559 60.713 61.300 -0.046 0.000 1.113 251 I CB 2.101 40.077 38.000 -0.039 0.000 1.289 251 I HN 0.576 nan 8.210 nan 0.000 0.436 252 E N 4.187 124.354 120.200 -0.055 0.000 2.134 252 E HA 0.358 4.881 4.350 0.288 0.000 0.278 252 E C -0.997 175.556 176.600 -0.078 0.000 0.959 252 E CA -0.391 55.969 56.400 -0.067 0.000 0.783 252 E CB 1.638 31.300 29.700 -0.063 0.000 1.095 252 E HN 0.445 nan 8.360 nan 0.000 0.399 253 T N 5.359 119.853 114.554 -0.100 0.000 2.912 253 T HA 0.270 4.793 4.350 0.288 0.000 0.326 253 T C -2.437 172.154 174.700 -0.182 0.000 1.080 253 T CA -1.668 60.357 62.100 -0.125 0.000 1.000 253 T CB 0.920 69.722 68.868 -0.109 0.000 1.008 253 T HN 0.247 nan 8.240 nan 0.000 0.473 254 P HA 0.201 nan 4.420 nan 0.000 0.266 254 P C -0.462 176.654 177.300 -0.306 0.000 1.195 254 P CA -0.237 62.734 63.100 -0.215 0.000 0.768 254 P CB 0.721 32.320 31.700 -0.168 0.000 0.838 255 I N 2.460 122.817 120.570 -0.355 0.000 2.315 255 I HA 0.179 4.522 4.170 0.288 0.000 0.291 255 I C 0.161 176.080 176.117 -0.330 0.000 1.006 255 I CA -0.830 60.196 61.300 -0.457 0.000 1.265 255 I CB 1.310 38.921 38.000 -0.649 0.000 1.387 255 I HN -0.013 nan 8.210 nan 0.000 0.475 256 V N 7.628 127.362 119.914 -0.300 0.000 2.394 256 V HA 0.324 4.617 4.120 0.288 0.000 0.282 256 V C -0.016 176.030 176.094 -0.080 0.000 1.031 256 V CA -0.595 61.601 62.300 -0.174 0.000 0.881 256 V CB 1.725 33.441 31.823 -0.179 0.000 0.982 256 V HN 0.390 nan 8.190 nan 0.000 0.451 257 V N 5.594 125.487 119.914 -0.035 0.000 2.350 257 V HA 0.436 4.729 4.120 0.288 0.000 0.285 257 V C 0.253 176.375 176.094 0.047 0.000 1.014 257 V CA -0.871 61.438 62.300 0.015 0.000 0.831 257 V CB 1.239 33.084 31.823 0.038 0.000 1.000 257 V HN 1.014 nan 8.190 nan 0.000 0.433 258 N N 4.030 122.756 118.700 0.044 0.000 2.714 258 N HA -0.287 4.626 4.740 0.288 0.000 0.253 258 N C 1.000 176.545 175.510 0.058 0.000 1.024 258 N CA 0.966 54.047 53.050 0.052 0.000 0.726 258 N CB -0.758 37.762 38.487 0.054 0.000 0.908 258 N HN 1.567 nan 8.380 nan 0.000 0.542 259 A N -2.946 119.900 122.820 0.043 0.000 2.829 259 A HA -0.273 4.220 4.320 0.288 0.000 0.267 259 A C 0.407 178.005 177.584 0.023 0.000 1.370 259 A CA 1.484 53.538 52.037 0.029 0.000 0.900 259 A CB -1.790 17.229 19.000 0.032 0.000 1.044 259 A HN 0.518 nan 8.150 nan 0.000 0.691 260 V N 0.761 120.695 119.914 0.033 0.000 2.427 260 V HA 0.474 4.767 4.120 0.288 0.000 0.286 260 V C 0.767 176.860 176.094 -0.002 0.000 1.034 260 V CA 0.057 62.376 62.300 0.032 0.000 0.893 260 V CB 1.575 33.441 31.823 0.073 0.000 0.982 260 V HN 0.433 nan 8.190 nan 0.000 0.452 261 T N 4.129 118.671 114.554 -0.020 0.000 2.743 261 T HA 0.232 4.755 4.350 0.288 0.000 0.290 261 T C 0.752 175.425 174.700 -0.045 0.000 0.908 261 T CA -0.085 61.981 62.100 -0.057 0.000 1.092 261 T CB 0.041 68.874 68.868 -0.059 0.000 0.882 261 T HN 1.002 nan 8.240 nan 0.000 0.531 262 T N 0.404 114.905 114.554 -0.088 0.000 2.732 262 T HA 0.147 4.670 4.350 0.288 0.000 0.287 262 T C 1.423 176.059 174.700 -0.107 0.000 0.993 262 T CA -0.724 61.321 62.100 -0.092 0.000 0.966 262 T CB 0.682 69.378 68.868 -0.286 0.000 1.047 262 T HN 0.683 nan 8.240 nan 0.000 0.527 263 E N -0.214 119.944 120.200 -0.069 0.000 2.511 263 E HA 0.062 4.585 4.350 0.288 0.000 0.196 263 E C 0.191 176.709 176.600 -0.136 0.000 1.066 263 E CA 0.028 56.400 56.400 -0.047 0.000 0.871 263 E CB -0.302 29.438 29.700 0.067 0.000 0.863 263 E HN 0.552 nan 8.360 nan 0.000 0.520 264 L N 1.207 122.267 121.223 -0.272 0.000 2.349 264 L HA 0.278 4.791 4.340 0.288 0.000 0.275 264 L C -0.217 176.497 176.870 -0.260 0.000 1.115 264 L CA -0.749 53.909 54.840 -0.303 0.000 0.820 264 L CB 1.365 43.155 42.059 -0.448 0.000 1.135 264 L HN 0.172 nan 8.230 nan 0.000 0.445 265 C N 4.378 123.550 119.300 -0.214 0.000 2.698 265 C HA 0.602 5.235 4.460 0.288 0.000 0.309 265 C C -0.742 174.140 174.990 -0.180 0.000 1.186 265 C CA -0.695 58.206 59.018 -0.195 0.000 1.474 265 C CB 1.437 29.095 27.740 -0.136 0.000 2.020 265 C HN 0.600 nan 8.230 nan 0.000 0.474 266 L N 5.572 126.681 121.223 -0.190 0.000 2.282 266 L HA 0.632 5.146 4.340 0.288 0.000 0.288 266 L C -0.404 176.409 176.870 -0.095 0.000 1.033 266 L CA -0.091 54.666 54.840 -0.139 0.000 0.807 266 L CB 1.333 43.297 42.059 -0.158 0.000 1.209 266 L HN 0.579 nan 8.230 nan 0.000 0.423 267 L N 3.787 124.970 121.223 -0.067 0.000 2.305 267 L HA 0.514 5.027 4.340 0.288 0.000 0.284 267 L C 0.219 177.066 176.870 -0.039 0.000 1.013 267 L CA -0.643 54.165 54.840 -0.053 0.000 0.819 267 L CB 1.676 43.709 42.059 -0.044 0.000 1.227 267 L HN 0.617 nan 8.230 nan 0.000 0.417 268 T N 0.061 114.591 114.554 -0.040 0.000 2.907 268 T HA 0.666 5.189 4.350 0.288 0.000 0.284 268 T C -0.225 174.449 174.700 -0.043 0.000 1.004 268 T CA -0.732 61.349 62.100 -0.031 0.000 1.063 268 T CB 2.239 71.091 68.868 -0.027 0.000 0.992 268 T HN 0.202 nan 8.240 nan 0.000 0.483 269 V N 2.766 122.657 119.914 -0.037 0.000 2.444 269 V HA 0.452 4.745 4.120 0.288 0.000 0.294 269 V C -0.440 175.622 176.094 -0.053 0.000 1.022 269 V CA -0.773 61.480 62.300 -0.079 0.000 0.850 269 V CB 1.450 33.216 31.823 -0.096 0.000 0.992 269 V HN 0.951 nan 8.190 nan 0.000 0.426 270 Q N 2.987 122.744 119.800 -0.071 0.000 2.340 270 Q HA 0.533 5.046 4.340 0.288 0.000 0.268 270 Q C -1.183 174.784 176.000 -0.055 0.000 1.031 270 Q CA -0.835 54.944 55.803 -0.041 0.000 0.804 270 Q CB 2.720 31.440 28.738 -0.030 0.000 1.286 270 Q HN 0.924 nan 8.270 nan 0.000 0.448 271 D N 0.000 120.388 120.400 -0.020 0.000 6.856 271 D HA 0.000 4.813 4.640 0.288 0.000 0.175 271 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 271 D CB 0.000 40.824 40.800 0.040 0.000 0.688 271 D HN 0.000 nan 8.370 nan 0.000 0.683