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 2vx2_1_D DATA FIRST_RESID 45 DATA SEQUENCE PRPTSARQLD GIRNIVLSNP KKRNTLSLAM LKSLQSDILH DADSNDLKVI DATA SEQUENCE IISAEGPVFS SGHDLKELTE EQGRDYHAEV FQTCSKVMMH IRNHPVPVIA DATA SEQUENCE MVNGLATAAG CQLVASCDIA VASDKSSFAT PGVNVGLFCS TPGVALARAV DATA SEQUENCE PRKVALEMLF TGEPISAQEA LLHGLLSKVV PEAELQEETM RIARKIASLS DATA SEQUENCE RPVVSLGKAT FYKQLPQDLG TAYYLTSQAM VDNLALRDGQ EGITAFLQKR DATA SEQUENCE KPVWSH 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 45 P HA 0.000 nan 4.420 nan 0.000 0.216 45 P C 0.000 177.290 177.300 -0.017 0.000 1.155 45 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 45 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 46 R N 2.511 122.999 120.500 -0.020 0.000 2.590 46 R HA 0.367 4.707 4.340 -0.000 0.000 0.274 46 R C -1.197 175.088 176.300 -0.025 0.000 1.061 46 R CA -0.345 55.742 56.100 -0.022 0.000 1.081 46 R CB 0.990 31.274 30.300 -0.026 0.000 0.984 46 R HN 0.340 nan 8.270 nan 0.000 0.448 47 P HA -0.049 nan 4.420 nan 0.000 0.220 47 P C -0.112 177.164 177.300 -0.040 0.000 1.152 47 P CA 0.979 64.061 63.100 -0.030 0.000 0.812 47 P CB 0.193 31.878 31.700 -0.025 0.000 0.792 48 T N -2.671 111.861 114.554 -0.037 0.000 2.940 48 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 48 T C -0.251 174.428 174.700 -0.035 0.000 1.033 48 T CA -0.711 61.365 62.100 -0.041 0.000 1.033 48 T CB 1.623 70.469 68.868 -0.036 0.000 1.079 48 T HN 0.034 nan 8.240 nan 0.000 0.496 49 S N 0.130 115.810 115.700 -0.034 0.000 2.557 49 S HA 0.814 5.284 4.470 -0.000 0.000 0.291 49 S C -0.676 173.909 174.600 -0.025 0.000 1.116 49 S CA -0.995 57.187 58.200 -0.030 0.000 0.992 49 S CB 1.398 64.583 63.200 -0.026 0.000 1.028 49 S HN 1.368 nan 8.310 nan 0.000 0.484 50 A N 2.822 125.625 122.820 -0.027 0.000 2.401 50 A HA 0.984 5.304 4.320 -0.000 0.000 0.310 50 A C -0.232 177.342 177.584 -0.016 0.000 1.075 50 A CA -1.093 50.933 52.037 -0.018 0.000 0.746 50 A CB 1.467 20.457 19.000 -0.016 0.000 1.277 50 A HN 1.154 nan 8.150 nan 0.000 0.425 51 R N 1.025 121.523 120.500 -0.004 0.000 2.739 51 R HA 0.734 5.074 4.340 -0.000 0.000 0.271 51 R C -1.603 174.704 176.300 0.011 0.000 1.010 51 R CA -0.679 55.422 56.100 0.002 0.000 0.897 51 R CB 1.485 31.785 30.300 -0.000 0.000 1.236 51 R HN 0.717 nan 8.270 nan 0.000 0.466 52 Q N 1.750 121.560 119.800 0.017 0.000 2.315 52 Q HA 0.580 4.920 4.340 -0.000 0.000 0.273 52 Q C -2.148 173.861 176.000 0.016 0.000 1.053 52 Q CA -0.990 54.825 55.803 0.020 0.000 0.817 52 Q CB 2.229 30.986 28.738 0.033 0.000 1.326 52 Q HN 0.580 nan 8.270 nan 0.000 0.423 53 L N 3.908 125.139 121.223 0.013 0.000 2.614 53 L HA 0.370 4.710 4.340 -0.000 0.000 0.264 53 L C -1.442 175.436 176.870 0.013 0.000 0.940 53 L CA 0.087 54.935 54.840 0.013 0.000 0.903 53 L CB 1.888 43.955 42.059 0.012 0.000 1.306 53 L HN 0.815 nan 8.230 nan 0.000 0.410 54 D N 4.296 124.704 120.400 0.013 0.000 2.837 54 D HA -0.179 4.461 4.640 -0.000 0.000 0.230 54 D C 1.039 177.346 176.300 0.011 0.000 1.152 54 D CA 1.785 55.794 54.000 0.016 0.000 0.736 54 D CB -1.100 39.712 40.800 0.021 0.000 1.084 54 D HN 1.396 nan 8.370 nan 0.000 0.429 55 G N -0.846 107.955 108.800 0.002 0.000 2.195 55 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.246 55 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.246 55 G C 0.326 175.223 174.900 -0.004 0.000 0.984 55 G CA 0.151 45.246 45.100 -0.009 0.000 0.633 55 G HN 0.507 nan 8.290 nan 0.000 0.525 56 I N 1.527 122.098 120.570 0.003 0.000 2.330 56 I HA 0.362 4.532 4.170 -0.000 0.000 0.286 56 I C 0.649 176.769 176.117 0.004 0.000 1.025 56 I CA -0.747 60.554 61.300 0.002 0.000 1.197 56 I CB 1.382 39.385 38.000 0.006 0.000 1.358 56 I HN 0.108 nan 8.210 nan 0.000 0.467 57 R N 5.702 126.203 120.500 0.001 0.000 2.216 57 R HA 0.217 4.557 4.340 -0.000 0.000 0.332 57 R C -0.430 175.870 176.300 0.000 0.000 1.056 57 R CA -0.391 55.712 56.100 0.005 0.000 0.901 57 R CB 0.576 30.880 30.300 0.007 0.000 1.039 57 R HN 0.548 nan 8.270 nan 0.000 0.456 58 N N 5.507 124.210 118.700 0.005 0.000 2.422 58 N HA 0.225 4.965 4.740 -0.000 0.000 0.266 58 N C -0.851 174.662 175.510 0.004 0.000 1.007 58 N CA -0.244 52.811 53.050 0.007 0.000 0.941 58 N CB 0.918 39.412 38.487 0.011 0.000 1.115 58 N HN 0.555 nan 8.380 nan 0.000 0.492 59 I N 2.941 123.513 120.570 0.004 0.000 2.354 59 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 59 I C -0.285 175.829 176.117 -0.004 0.000 0.989 59 I CA -0.885 60.413 61.300 -0.003 0.000 1.188 59 I CB 1.701 39.699 38.000 -0.005 0.000 1.342 59 I HN -0.004 nan 8.210 nan 0.000 0.457 60 V N 6.853 126.756 119.914 -0.019 0.000 2.540 60 V HA 0.329 4.449 4.120 -0.000 0.000 0.302 60 V C -0.195 175.861 176.094 -0.063 0.000 1.035 60 V CA -0.803 61.479 62.300 -0.031 0.000 0.873 60 V CB 1.923 33.735 31.823 -0.019 0.000 0.992 60 V HN 0.361 nan 8.190 nan 0.000 0.428 61 L N 3.808 124.965 121.223 -0.111 0.000 2.369 61 L HA 0.336 4.676 4.340 -0.000 0.000 0.279 61 L C 0.928 177.737 176.870 -0.102 0.000 1.108 61 L CA 0.803 55.559 54.840 -0.139 0.000 0.852 61 L CB 0.868 42.771 42.059 -0.259 0.000 1.169 61 L HN 0.705 nan 8.230 nan 0.000 0.452 62 S N 2.380 118.036 115.700 -0.074 0.000 2.661 62 S HA 0.245 4.715 4.470 -0.000 0.000 0.245 62 S C 0.472 175.045 174.600 -0.045 0.000 1.117 62 S CA -0.271 57.898 58.200 -0.052 0.000 1.091 62 S CB -0.363 62.814 63.200 -0.039 0.000 0.887 62 S HN 0.585 nan 8.310 nan 0.000 0.491 63 N N 2.346 121.014 118.700 -0.054 0.000 2.679 63 N HA 0.237 4.977 4.740 -0.000 0.000 0.302 63 N C -2.120 173.365 175.510 -0.042 0.000 1.941 63 N CA -1.853 51.172 53.050 -0.041 0.000 0.875 63 N CB 0.903 39.368 38.487 -0.038 0.000 1.278 63 N HN 0.084 nan 8.380 nan 0.000 0.490 64 P HA -0.199 nan 4.420 nan 0.000 0.217 64 P C 1.258 178.543 177.300 -0.024 0.000 1.148 64 P CA 1.587 64.667 63.100 -0.033 0.000 0.828 64 P CB 0.308 31.993 31.700 -0.026 0.000 0.783 65 K N 0.679 121.066 120.400 -0.020 0.000 2.211 65 K HA -0.069 4.251 4.320 -0.000 0.000 0.203 65 K C 2.000 178.592 176.600 -0.013 0.000 1.050 65 K CA 1.395 57.674 56.287 -0.015 0.000 0.945 65 K CB -1.215 31.278 32.500 -0.012 0.000 0.732 65 K HN 0.157 nan 8.250 nan 0.000 0.451 66 K N 0.154 120.545 120.400 -0.016 0.000 2.493 66 K HA 0.244 4.564 4.320 -0.000 0.000 0.207 66 K C -0.065 176.523 176.600 -0.020 0.000 1.033 66 K CA -0.024 56.255 56.287 -0.013 0.000 1.161 66 K CB -0.146 32.347 32.500 -0.010 0.000 0.873 66 K HN 0.570 nan 8.250 nan 0.000 0.491 67 R N 0.818 121.302 120.500 -0.026 0.000 3.770 67 R HA -0.191 4.149 4.340 -0.000 0.000 0.305 67 R C -0.581 175.687 176.300 -0.053 0.000 1.184 67 R CA 0.678 56.759 56.100 -0.031 0.000 0.823 67 R CB -2.152 28.136 30.300 -0.020 0.000 1.285 67 R HN 0.505 nan 8.270 nan 0.000 0.499 68 N N -0.886 117.774 118.700 -0.068 0.000 2.708 68 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 68 N C 0.037 175.491 175.510 -0.093 0.000 1.097 68 N CA 1.884 54.870 53.050 -0.105 0.000 0.710 68 N CB -0.984 37.395 38.487 -0.179 0.000 1.032 68 N HN 0.423 nan 8.380 nan 0.000 0.551 69 T N 0.512 115.036 114.554 -0.051 0.000 2.933 69 T HA 0.102 4.452 4.350 -0.000 0.000 0.306 69 T C 1.177 175.867 174.700 -0.016 0.000 1.045 69 T CA -0.035 62.050 62.100 -0.026 0.000 1.143 69 T CB 0.262 69.131 68.868 0.002 0.000 1.003 69 T HN 0.173 nan 8.240 nan 0.000 0.540 70 L N 5.515 126.737 121.223 -0.002 0.000 2.583 70 L HA 0.196 4.536 4.340 -0.000 0.000 0.239 70 L C 1.317 178.277 176.870 0.150 0.000 1.347 70 L CA -0.634 54.233 54.840 0.044 0.000 1.246 70 L CB -0.621 41.433 42.059 -0.008 0.000 1.496 70 L HN 0.712 nan 8.230 nan 0.000 0.413 71 S N -0.593 115.152 115.700 0.074 0.000 2.606 71 S HA 0.053 4.523 4.470 -0.000 0.000 0.257 71 S C 1.034 175.648 174.600 0.023 0.000 1.327 71 S CA -0.633 57.601 58.200 0.057 0.000 0.984 71 S CB 1.292 64.518 63.200 0.043 0.000 0.941 71 S HN 0.345 nan 8.310 nan 0.000 0.576 72 L N 1.504 122.717 121.223 -0.016 0.000 2.017 72 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 72 L C 2.684 179.543 176.870 -0.017 0.000 1.073 72 L CA 2.348 57.149 54.840 -0.065 0.000 0.745 72 L CB -1.756 40.230 42.059 -0.122 0.000 0.894 72 L HN 0.943 nan 8.230 nan 0.000 0.432 73 A N -0.529 122.298 122.820 0.012 0.000 1.869 73 A HA -0.346 3.974 4.320 -0.000 0.000 0.218 73 A C 2.385 179.970 177.584 0.002 0.000 1.203 73 A CA 2.748 54.792 52.037 0.012 0.000 0.638 73 A CB -0.897 18.114 19.000 0.018 0.000 0.831 73 A HN 0.578 nan 8.150 nan 0.000 0.450 74 M N -0.334 119.268 119.600 0.002 0.000 2.108 74 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 74 M C 1.851 178.150 176.300 -0.001 0.000 1.066 74 M CA 1.650 56.946 55.300 -0.006 0.000 1.107 74 M CB -0.623 31.970 32.600 -0.011 0.000 1.356 74 M HN 0.374 nan 8.290 nan 0.000 0.406 75 L N -0.515 120.714 121.223 0.011 0.000 2.017 75 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 75 L C 2.408 179.288 176.870 0.018 0.000 1.073 75 L CA 1.561 56.415 54.840 0.022 0.000 0.745 75 L CB -0.640 41.436 42.059 0.028 0.000 0.894 75 L HN 0.281 nan 8.230 nan 0.000 0.432 76 K N -0.947 119.457 120.400 0.007 0.000 2.097 76 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 76 K C 2.404 179.007 176.600 0.005 0.000 1.049 76 K CA 1.352 57.643 56.287 0.008 0.000 0.933 76 K CB -0.147 32.354 32.500 0.001 0.000 0.717 76 K HN 0.097 nan 8.250 nan 0.000 0.442 77 S N 1.020 116.720 115.700 -0.001 0.000 2.343 77 S HA -0.132 4.338 4.470 -0.000 0.000 0.219 77 S C 1.845 176.441 174.600 -0.006 0.000 1.033 77 S CA 1.066 59.261 58.200 -0.008 0.000 1.014 77 S CB -0.257 62.934 63.200 -0.015 0.000 0.915 77 S HN 0.214 nan 8.310 nan 0.000 0.435 78 L N 2.079 123.300 121.223 -0.003 0.000 2.013 78 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 78 L C 2.481 179.361 176.870 0.017 0.000 1.073 78 L CA 2.434 57.276 54.840 0.003 0.000 0.753 78 L CB -1.119 40.943 42.059 0.005 0.000 0.890 78 L HN 0.472 nan 8.230 nan 0.000 0.432 79 Q N -1.309 118.507 119.800 0.027 0.000 2.061 79 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 79 Q C 2.396 178.394 176.000 -0.003 0.000 0.984 79 Q CA 2.404 58.224 55.803 0.027 0.000 0.846 79 Q CB -0.343 28.423 28.738 0.046 0.000 0.902 79 Q HN 0.610 nan 8.270 nan 0.000 0.421 80 S N 0.060 115.761 115.700 0.002 0.000 2.370 80 S HA -0.191 4.279 4.470 -0.000 0.000 0.226 80 S C 1.304 175.925 174.600 0.035 0.000 1.033 80 S CA 1.810 60.015 58.200 0.008 0.000 1.011 80 S CB -0.393 62.806 63.200 -0.001 0.000 0.852 80 S HN 0.483 nan 8.310 nan 0.000 0.457 81 D N 0.684 121.097 120.400 0.021 0.000 2.183 81 D HA 0.068 4.708 4.640 -0.000 0.000 0.203 81 D C 1.802 178.138 176.300 0.060 0.000 0.969 81 D CA 0.715 54.733 54.000 0.031 0.000 0.842 81 D CB -0.238 40.563 40.800 0.002 0.000 0.957 81 D HN 0.459 nan 8.370 nan 0.000 0.484 82 I N 0.100 120.698 120.570 0.048 0.000 2.233 82 I HA -0.175 3.995 4.170 -0.000 0.000 0.243 82 I C 2.026 178.239 176.117 0.160 0.000 1.093 82 I CA 0.768 62.108 61.300 0.066 0.000 1.380 82 I CB 0.022 38.058 38.000 0.061 0.000 1.067 82 I HN -0.029 nan 8.210 nan 0.000 0.413 83 L N -0.577 120.687 121.223 0.069 0.000 2.492 83 L HA -0.046 4.294 4.340 -0.000 0.000 0.223 83 L C 1.317 178.208 176.870 0.036 0.000 1.132 83 L CA 0.042 54.886 54.840 0.006 0.000 0.850 83 L CB -0.561 41.416 42.059 -0.137 0.000 0.966 83 L HN 0.318 nan 8.230 nan 0.000 0.454 84 H N 1.834 120.908 119.070 0.006 0.000 3.004 84 H HA -0.108 4.448 4.556 -0.000 0.000 0.316 84 H C 0.008 175.344 175.328 0.013 0.000 1.014 84 H CA 0.386 56.434 56.048 0.001 0.000 1.454 84 H CB 0.548 30.310 29.762 0.001 0.000 1.472 84 H HN 0.132 nan 8.280 nan 0.000 0.571 85 D N 2.941 122.996 120.400 -0.575 0.000 2.751 85 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 85 D C 1.065 177.270 176.300 -0.159 0.000 1.149 85 D CA 0.873 54.625 54.000 -0.414 0.000 0.682 85 D CB -1.081 39.415 40.800 -0.506 0.000 1.068 85 D HN 0.784 nan 8.370 nan 0.000 0.429 86 A N -0.126 122.628 122.820 -0.111 0.000 2.066 86 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 86 A C 1.668 179.206 177.584 -0.076 0.000 1.157 86 A CA 1.297 53.301 52.037 -0.055 0.000 0.670 86 A CB 0.194 19.097 19.000 -0.161 0.000 0.804 86 A HN 0.252 nan 8.150 nan 0.000 0.453 87 D N -0.390 119.957 120.400 -0.088 0.000 2.349 87 D HA 0.082 4.722 4.640 -0.000 0.000 0.214 87 D C 0.360 176.631 176.300 -0.048 0.000 1.063 87 D CA 0.182 54.143 54.000 -0.064 0.000 0.847 87 D CB 0.042 40.805 40.800 -0.062 0.000 0.933 87 D HN 0.232 nan 8.370 nan 0.000 0.513 88 S N 1.479 117.145 115.700 -0.056 0.000 2.629 88 S HA -0.063 4.407 4.470 -0.000 0.000 0.302 88 S C 1.363 175.937 174.600 -0.043 0.000 1.244 88 S CA -0.441 57.731 58.200 -0.048 0.000 1.098 88 S CB 0.224 63.392 63.200 -0.053 0.000 0.858 88 S HN 0.017 nan 8.310 nan 0.000 0.502 89 N N 4.122 122.796 118.700 -0.043 0.000 2.417 89 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 89 N C 0.828 176.262 175.510 -0.128 0.000 1.027 89 N CA 1.151 54.156 53.050 -0.075 0.000 0.891 89 N CB -0.120 38.342 38.487 -0.043 0.000 0.956 89 N HN 0.654 nan 8.380 nan 0.000 0.442 90 D N -0.249 120.104 120.400 -0.078 0.000 2.333 90 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 90 D C 0.500 176.768 176.300 -0.053 0.000 0.984 90 D CA -0.032 53.926 54.000 -0.071 0.000 0.873 90 D CB 0.135 40.915 40.800 -0.033 0.000 0.935 90 D HN 0.166 nan 8.370 nan 0.000 0.521 91 L N 1.597 122.798 121.223 -0.037 0.000 2.313 91 L HA 0.121 4.461 4.340 -0.000 0.000 0.282 91 L C 0.863 177.719 176.870 -0.023 0.000 1.092 91 L CA 0.218 55.053 54.840 -0.010 0.000 0.831 91 L CB 0.749 42.826 42.059 0.029 0.000 1.159 91 L HN -0.357 nan 8.230 nan 0.000 0.442 92 K N 4.088 124.473 120.400 -0.025 0.000 2.436 92 K HA 0.395 4.715 4.320 -0.000 0.000 0.198 92 K C -0.687 175.905 176.600 -0.012 0.000 1.174 92 K CA 0.273 56.542 56.287 -0.030 0.000 0.951 92 K CB 0.907 33.385 32.500 -0.037 0.000 1.040 92 K HN 0.392 nan 8.250 nan 0.000 0.536 93 V N 1.263 121.168 119.914 -0.015 0.000 3.036 93 V HA 0.402 4.522 4.120 -0.000 0.000 0.288 93 V C -1.953 174.116 176.094 -0.042 0.000 1.407 93 V CA -0.886 61.398 62.300 -0.027 0.000 0.983 93 V CB 2.086 33.897 31.823 -0.019 0.000 1.128 93 V HN 0.039 nan 8.190 nan 0.000 0.439 94 I N 6.296 126.822 120.570 -0.072 0.000 2.404 94 I HA 0.554 4.724 4.170 -0.000 0.000 0.293 94 I C -0.658 175.436 176.117 -0.038 0.000 0.992 94 I CA -0.656 60.599 61.300 -0.074 0.000 1.149 94 I CB 1.918 39.824 38.000 -0.157 0.000 1.315 94 I HN 0.438 nan 8.210 nan 0.000 0.446 95 I N 6.666 127.229 120.570 -0.012 0.000 2.378 95 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 95 I C -0.399 175.738 176.117 0.034 0.000 0.992 95 I CA -0.465 60.843 61.300 0.013 0.000 1.154 95 I CB 1.876 39.888 38.000 0.020 0.000 1.315 95 I HN 0.351 nan 8.210 nan 0.000 0.448 96 I N 5.934 126.546 120.570 0.071 0.000 2.339 96 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 96 I C 0.214 176.457 176.117 0.210 0.000 0.994 96 I CA 0.017 61.386 61.300 0.115 0.000 1.191 96 I CB 1.329 39.416 38.000 0.146 0.000 1.343 96 I HN 0.657 nan 8.210 nan 0.000 0.458 97 S N 4.786 120.584 115.700 0.163 0.000 2.745 97 S HA 0.966 5.436 4.470 -0.000 0.000 0.306 97 S C -0.686 173.959 174.600 0.075 0.000 1.137 97 S CA -0.850 57.478 58.200 0.214 0.000 0.900 97 S CB 2.377 65.649 63.200 0.119 0.000 1.176 97 S HN 0.715 nan 8.310 nan 0.000 0.520 98 A N -0.005 122.856 122.820 0.069 0.000 2.515 98 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 98 A C -0.948 176.627 177.584 -0.016 0.000 1.059 98 A CA -0.650 51.336 52.037 -0.085 0.000 0.698 98 A CB 1.359 20.192 19.000 -0.277 0.000 1.289 98 A HN 0.861 nan 8.150 nan 0.000 0.404 99 E N 0.877 121.051 120.200 -0.044 0.000 2.194 99 E HA 0.479 4.829 4.350 -0.000 0.000 0.284 99 E C 0.554 177.142 176.600 -0.021 0.000 1.035 99 E CA 1.035 57.421 56.400 -0.023 0.000 0.836 99 E CB 0.665 30.347 29.700 -0.030 0.000 1.070 99 E HN 1.743 nan 8.360 nan 0.000 0.401 100 G N 4.765 113.562 108.800 -0.004 0.000 2.549 100 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.404 100 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.404 100 G C -2.172 172.733 174.900 0.007 0.000 1.292 100 G CA -0.301 44.797 45.100 -0.004 0.000 0.935 100 G HN 0.545 nan 8.290 nan 0.000 0.512 101 P HA 0.311 nan 4.420 nan 0.000 0.255 101 P C 0.084 177.385 177.300 0.002 0.000 1.248 101 P CA 0.420 63.520 63.100 0.001 0.000 0.807 101 P CB 0.497 32.193 31.700 -0.007 0.000 1.150 102 V N 1.334 121.252 119.914 0.007 0.000 2.407 102 V HA 0.169 4.289 4.120 -0.000 0.000 0.291 102 V C 1.052 177.172 176.094 0.043 0.000 1.018 102 V CA -0.618 61.690 62.300 0.014 0.000 0.842 102 V CB 1.242 33.059 31.823 -0.009 0.000 0.996 102 V HN -0.093 nan 8.190 nan 0.000 0.426 103 F N 3.775 123.686 119.950 -0.065 0.000 2.060 103 F HA 0.092 4.619 4.527 -0.000 0.000 0.295 103 F C 1.179 176.960 175.800 -0.032 0.000 1.120 103 F CA 1.892 59.866 58.000 -0.044 0.000 1.205 103 F CB 0.419 39.392 39.000 -0.045 0.000 0.986 103 F HN 0.553 nan 8.300 nan 0.000 0.470 104 S N -1.625 114.090 115.700 0.025 0.000 2.543 104 S HA 0.330 4.800 4.470 -0.000 0.000 0.274 104 S C 0.192 174.798 174.600 0.010 0.000 1.149 104 S CA -0.194 57.963 58.200 -0.070 0.000 0.866 104 S CB 0.971 64.074 63.200 -0.161 0.000 1.111 104 S HN 0.345 nan 8.310 nan 0.000 0.457 105 S N 2.111 117.797 115.700 -0.023 0.000 2.548 105 S HA 0.581 5.051 4.470 -0.000 0.000 0.215 105 S C 1.275 175.859 174.600 -0.026 0.000 0.976 105 S CA 0.659 58.851 58.200 -0.014 0.000 0.908 105 S CB -0.365 62.828 63.200 -0.012 0.000 0.781 105 S HN 2.144 nan 8.310 nan 0.000 0.519 106 G N 1.255 110.018 108.800 -0.061 0.000 2.472 106 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.205 106 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.205 106 G C -0.882 173.941 174.900 -0.128 0.000 1.270 106 G CA -0.639 44.369 45.100 -0.152 0.000 0.974 106 G HN 0.458 nan 8.290 nan 0.000 0.542 107 H N 0.792 119.891 119.070 0.049 0.000 2.771 107 H HA 0.366 4.922 4.556 -0.000 0.000 0.364 107 H C 0.169 175.511 175.328 0.022 0.000 1.133 107 H CA 0.697 56.760 56.048 0.026 0.000 1.423 107 H CB 0.869 30.649 29.762 0.031 0.000 1.425 107 H HN 0.563 nan 8.280 nan 0.000 0.606 108 D N 2.152 122.645 120.400 0.155 0.000 2.336 108 D HA 0.022 4.662 4.640 -0.000 0.000 0.249 108 D C 1.081 177.437 176.300 0.093 0.000 1.213 108 D CA -0.193 53.863 54.000 0.092 0.000 0.870 108 D CB 0.270 41.113 40.800 0.071 0.000 1.076 108 D HN 0.399 nan 8.370 nan 0.000 0.483 109 L N 3.441 124.714 121.223 0.083 0.000 2.265 109 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 109 L C 2.057 178.969 176.870 0.071 0.000 1.117 109 L CA 0.817 55.704 54.840 0.079 0.000 0.782 109 L CB -0.211 41.887 42.059 0.065 0.000 0.914 109 L HN 0.410 nan 8.230 nan 0.000 0.441 110 K N 0.139 120.577 120.400 0.063 0.000 2.442 110 K HA -0.138 4.182 4.320 -0.000 0.000 0.198 110 K C 1.415 178.060 176.600 0.075 0.000 1.042 110 K CA 0.808 57.129 56.287 0.056 0.000 0.958 110 K CB -0.014 32.509 32.500 0.038 0.000 0.766 110 K HN 0.424 nan 8.250 nan 0.000 0.474 111 E N 0.365 120.631 120.200 0.109 0.000 2.474 111 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 111 E C 0.733 177.494 176.600 0.269 0.000 1.041 111 E CA 0.239 56.754 56.400 0.191 0.000 0.874 111 E CB 0.334 30.180 29.700 0.243 0.000 0.914 111 E HN 0.228 nan 8.360 nan 0.000 0.498 112 L N 1.261 122.592 121.223 0.180 0.000 3.066 112 L HA 0.160 4.500 4.340 -0.000 0.000 0.265 112 L C 0.667 177.604 176.870 0.111 0.000 1.232 112 L CA -0.278 54.623 54.840 0.102 0.000 1.031 112 L CB 0.332 42.385 42.059 -0.011 0.000 1.379 112 L HN 0.026 nan 8.230 nan 0.000 0.563 113 T N -4.599 110.096 114.554 0.236 0.000 2.899 113 T HA 0.122 4.472 4.350 -0.000 0.000 0.284 113 T C 1.001 175.877 174.700 0.293 0.000 1.004 113 T CA -0.501 61.712 62.100 0.189 0.000 1.043 113 T CB 2.187 71.115 68.868 0.100 0.000 1.013 113 T HN 0.226 nan 8.240 nan 0.000 0.518 114 E N 0.753 121.066 120.200 0.188 0.000 2.051 114 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 114 E C 2.017 178.666 176.600 0.082 0.000 0.991 114 E CA 1.538 58.043 56.400 0.175 0.000 0.799 114 E CB -0.108 29.654 29.700 0.103 0.000 0.748 114 E HN 0.847 nan 8.360 nan 0.000 0.449 115 E N 0.425 120.651 120.200 0.043 0.000 2.233 115 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 115 E C 1.762 178.324 176.600 -0.063 0.000 1.004 115 E CA 1.103 57.498 56.400 -0.009 0.000 0.819 115 E CB -0.383 29.311 29.700 -0.010 0.000 0.738 115 E HN 0.417 nan 8.360 nan 0.000 0.478 116 Q N 0.836 120.593 119.800 -0.071 0.000 2.230 116 Q HA 0.102 4.442 4.340 -0.000 0.000 0.202 116 Q C 1.080 176.937 176.000 -0.240 0.000 0.963 116 Q CA 1.099 56.792 55.803 -0.185 0.000 0.866 116 Q CB 0.082 28.757 28.738 -0.105 0.000 0.931 116 Q HN 0.445 nan 8.270 nan 0.000 0.452 117 G N 1.328 109.955 108.800 -0.289 0.000 2.785 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 117 G C 0.346 174.936 174.900 -0.517 0.000 1.155 117 G CA -0.071 44.871 45.100 -0.262 0.000 0.760 117 G HN 0.305 nan 8.290 nan 0.000 0.624 118 R N 0.481 120.840 120.500 -0.235 0.000 2.120 118 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 118 R C 1.452 177.745 176.300 -0.012 0.000 1.123 118 R CA 1.810 57.881 56.100 -0.049 0.000 0.975 118 R CB -0.254 30.126 30.300 0.133 0.000 0.866 118 R HN 0.555 nan 8.270 nan 0.000 0.446 119 D N 0.433 120.819 120.400 -0.024 0.000 2.123 119 D HA -0.221 4.419 4.640 -0.000 0.000 0.196 119 D C 1.624 177.934 176.300 0.016 0.000 0.992 119 D CA 1.482 55.489 54.000 0.011 0.000 0.833 119 D CB -0.213 40.595 40.800 0.014 0.000 0.954 119 D HN 0.310 nan 8.370 nan 0.000 0.455 120 Y N 0.931 121.143 120.300 -0.145 0.000 2.314 120 Y HA -0.131 4.419 4.550 0.000 0.000 0.293 120 Y C 2.260 178.094 175.900 -0.109 0.000 1.129 120 Y CA 1.483 59.500 58.100 -0.138 0.000 1.201 120 Y CB -0.222 38.140 38.460 -0.164 0.000 0.999 120 Y HN 0.132 nan 8.280 nan 0.000 0.541 121 H N -1.101 117.987 119.070 0.030 0.000 2.290 121 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 121 H C 2.374 177.621 175.328 -0.134 0.000 1.087 121 H CA 0.843 56.846 56.048 -0.074 0.000 1.291 121 H CB -0.232 29.612 29.762 0.138 0.000 1.369 121 H HN 0.441 nan 8.280 nan 0.000 0.492 122 A N 1.141 124.043 122.820 0.137 0.000 1.903 122 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 122 A C 2.201 179.758 177.584 -0.045 0.000 1.191 122 A CA 2.161 54.261 52.037 0.104 0.000 0.638 122 A CB -0.687 18.357 19.000 0.073 0.000 0.823 122 A HN 0.595 nan 8.150 nan 0.000 0.451 123 E N -0.488 119.609 120.200 -0.171 0.000 2.085 123 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 123 E C 1.905 178.309 176.600 -0.326 0.000 0.994 123 E CA 1.415 57.672 56.400 -0.239 0.000 0.801 123 E CB -0.164 29.334 29.700 -0.337 0.000 0.743 123 E HN 0.337 nan 8.360 nan 0.000 0.453 124 V N 0.441 120.034 119.914 -0.535 0.000 2.255 124 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 124 V C 2.038 177.796 176.094 -0.561 0.000 1.051 124 V CA 1.938 63.835 62.300 -0.672 0.000 1.018 124 V CB -0.601 30.637 31.823 -0.976 0.000 0.641 124 V HN 0.297 nan 8.190 nan 0.000 0.445 125 F N 0.115 119.938 119.950 -0.212 0.000 2.206 125 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 125 F C 2.550 178.322 175.800 -0.047 0.000 1.090 125 F CA 1.133 59.065 58.000 -0.113 0.000 1.323 125 F CB -0.867 38.096 39.000 -0.061 0.000 1.028 125 F HN 0.151 nan 8.300 nan 0.000 0.492 126 Q N -0.354 119.497 119.800 0.086 0.000 2.083 126 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 126 Q C 2.175 178.184 176.000 0.015 0.000 0.969 126 Q CA 1.976 57.806 55.803 0.045 0.000 0.838 126 Q CB -0.481 28.268 28.738 0.018 0.000 0.900 126 Q HN 0.314 nan 8.270 nan 0.000 0.436 127 T N 0.329 114.867 114.554 -0.026 0.000 2.684 127 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 127 T C 1.956 176.679 174.700 0.039 0.000 1.036 127 T CA 1.212 63.306 62.100 -0.009 0.000 1.148 127 T CB -0.637 68.199 68.868 -0.053 0.000 0.863 127 T HN 0.417 nan 8.240 nan 0.000 0.436 128 C N 1.505 120.841 119.300 0.061 0.000 2.413 128 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 128 C C 3.126 178.184 174.990 0.115 0.000 1.228 128 C CA 1.530 60.634 59.018 0.143 0.000 1.731 128 C CB -1.344 26.574 27.740 0.297 0.000 2.042 128 C HN 0.571 nan 8.230 nan 0.000 0.468 129 S N 0.157 115.918 115.700 0.101 0.000 2.382 129 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 129 S C 1.995 176.597 174.600 0.004 0.000 1.027 129 S CA 1.625 59.859 58.200 0.057 0.000 0.991 129 S CB -0.253 62.978 63.200 0.052 0.000 0.823 129 S HN 0.736 nan 8.310 nan 0.000 0.469 130 K N 0.812 121.206 120.400 -0.010 0.000 2.148 130 K HA 0.077 4.397 4.320 -0.000 0.000 0.204 130 K C 2.194 178.754 176.600 -0.067 0.000 1.050 130 K CA 0.841 57.068 56.287 -0.099 0.000 0.942 130 K CB -0.998 31.472 32.500 -0.050 0.000 0.724 130 K HN 0.371 nan 8.250 nan 0.000 0.446 131 V N 1.041 121.004 119.914 0.082 0.000 2.358 131 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 131 V C 2.344 178.504 176.094 0.111 0.000 1.047 131 V CA 1.624 64.019 62.300 0.157 0.000 1.035 131 V CB -0.472 31.425 31.823 0.124 0.000 0.658 131 V HN 0.395 nan 8.190 nan 0.000 0.452 132 M N -1.373 118.262 119.600 0.057 0.000 2.099 132 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 132 M C 2.223 178.519 176.300 -0.007 0.000 1.067 132 M CA 1.650 56.971 55.300 0.034 0.000 1.124 132 M CB -1.094 31.524 32.600 0.030 0.000 1.353 132 M HN 0.261 nan 8.290 nan 0.000 0.410 133 M N -0.485 119.082 119.600 -0.054 0.000 2.108 133 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 133 M C 2.154 178.405 176.300 -0.080 0.000 1.066 133 M CA 1.646 56.880 55.300 -0.110 0.000 1.107 133 M CB -1.815 30.678 32.600 -0.179 0.000 1.356 133 M HN 0.287 nan 8.290 nan 0.000 0.406 134 H N -0.038 119.044 119.070 0.020 0.000 2.353 134 H HA 0.009 4.565 4.556 -0.000 0.000 0.300 134 H C 2.339 177.726 175.328 0.099 0.000 1.090 134 H CA 1.435 57.514 56.048 0.052 0.000 1.327 134 H CB -0.495 29.308 29.762 0.070 0.000 1.383 134 H HN 0.362 nan 8.280 nan 0.000 0.508 135 I N 0.385 121.068 120.570 0.188 0.000 2.163 135 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 135 I C 2.861 179.022 176.117 0.074 0.000 1.085 135 I CA 1.416 62.787 61.300 0.117 0.000 1.347 135 I CB -0.180 37.856 38.000 0.061 0.000 1.044 135 I HN 0.092 nan 8.210 nan 0.000 0.408 136 R N 0.980 121.465 120.500 -0.024 0.000 2.075 136 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 136 R C 1.599 177.824 176.300 -0.125 0.000 1.126 136 R CA 1.518 57.497 56.100 -0.201 0.000 0.963 136 R CB -0.053 30.045 30.300 -0.338 0.000 0.858 136 R HN 0.340 nan 8.270 nan 0.000 0.435 137 N N 0.167 118.858 118.700 -0.013 0.000 2.383 137 N HA -0.083 4.657 4.740 -0.000 0.000 0.192 137 N C -0.460 175.103 175.510 0.089 0.000 1.141 137 N CA 0.216 53.288 53.050 0.037 0.000 0.851 137 N CB -0.030 38.470 38.487 0.021 0.000 0.976 137 N HN 0.282 nan 8.380 nan 0.000 0.465 138 H N 2.078 121.180 119.070 0.052 0.000 2.764 138 H HA 0.061 4.617 4.556 -0.000 0.000 0.341 138 H C -1.311 174.047 175.328 0.051 0.000 1.072 138 H CA -1.020 55.060 56.048 0.054 0.000 1.444 138 H CB 1.642 31.432 29.762 0.046 0.000 1.458 138 H HN -0.047 nan 8.280 nan 0.000 0.572 139 P HA -0.140 nan 4.420 nan 0.000 0.219 139 P C 0.479 177.877 177.300 0.163 0.000 1.146 139 P CA 0.978 64.110 63.100 0.053 0.000 0.808 139 P CB 0.149 31.821 31.700 -0.047 0.000 0.779 140 V N -5.631 114.498 119.914 0.357 0.000 2.975 140 V HA 0.663 4.783 4.120 -0.000 0.000 0.318 140 V C -2.894 173.267 176.094 0.111 0.000 1.077 140 V CA -3.158 59.251 62.300 0.182 0.000 1.000 140 V CB 1.181 33.075 31.823 0.119 0.000 1.066 140 V HN -0.279 nan 8.190 nan 0.000 0.452 141 P HA 0.364 nan 4.420 nan 0.000 0.271 141 P C -0.945 176.333 177.300 -0.037 0.000 1.218 141 P CA -0.075 63.030 63.100 0.007 0.000 0.780 141 P CB 0.900 32.590 31.700 -0.017 0.000 0.901 142 V N 4.287 124.183 119.914 -0.029 0.000 2.448 142 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 142 V C 0.187 176.272 176.094 -0.016 0.000 1.025 142 V CA -0.437 61.835 62.300 -0.047 0.000 0.859 142 V CB 1.333 33.123 31.823 -0.056 0.000 0.988 142 V HN 0.357 nan 8.190 nan 0.000 0.431 143 I N 3.583 124.145 120.570 -0.013 0.000 2.404 143 I HA 0.741 4.911 4.170 -0.000 0.000 0.293 143 I C 0.379 176.506 176.117 0.017 0.000 0.992 143 I CA -0.637 60.660 61.300 -0.005 0.000 1.149 143 I CB 1.924 39.919 38.000 -0.008 0.000 1.315 143 I HN 0.669 nan 8.210 nan 0.000 0.446 144 A N 7.503 130.328 122.820 0.008 0.000 2.290 144 A HA 0.696 5.016 4.320 -0.000 0.000 0.310 144 A C -0.440 177.137 177.584 -0.012 0.000 1.202 144 A CA -0.492 51.556 52.037 0.018 0.000 0.837 144 A CB 0.906 19.873 19.000 -0.056 0.000 1.139 144 A HN 0.826 nan 8.150 nan 0.000 0.509 145 M N 4.455 124.081 119.600 0.045 0.000 2.043 145 M HA 0.495 4.975 4.480 -0.000 0.000 0.322 145 M C -1.798 174.523 176.300 0.035 0.000 0.962 145 M CA -0.424 54.896 55.300 0.032 0.000 0.927 145 M CB 0.797 33.434 32.600 0.061 0.000 1.466 145 M HN 0.373 nan 8.290 nan 0.000 0.412 146 V N 4.737 124.610 119.914 -0.068 0.000 2.417 146 V HA 0.447 4.567 4.120 -0.000 0.000 0.291 146 V C -0.437 175.655 176.094 -0.003 0.000 1.024 146 V CA -0.698 61.527 62.300 -0.125 0.000 0.861 146 V CB 1.551 33.201 31.823 -0.288 0.000 0.985 146 V HN 0.842 nan 8.190 nan 0.000 0.436 147 N N 3.404 122.134 118.700 0.049 0.000 2.762 147 N HA 0.633 5.373 4.740 -0.000 0.000 0.252 147 N C -0.082 175.439 175.510 0.019 0.000 1.269 147 N CA 0.871 53.940 53.050 0.031 0.000 0.799 147 N CB 1.161 39.677 38.487 0.048 0.000 1.173 147 N HN 1.081 nan 8.380 nan 0.000 0.516 148 G N 0.636 109.408 108.800 -0.047 0.000 2.250 148 G HA2 0.015 3.975 3.960 -0.000 0.000 0.252 148 G HA3 0.015 3.975 3.960 -0.000 0.000 0.252 148 G C -1.799 172.994 174.900 -0.178 0.000 1.325 148 G CA -0.775 44.281 45.100 -0.072 0.000 1.091 148 G HN 0.434 nan 8.290 nan 0.000 0.476 149 L N 1.356 122.500 121.223 -0.132 0.000 2.305 149 L HA 0.799 5.139 4.340 -0.000 0.000 0.281 149 L C 0.566 177.366 176.870 -0.116 0.000 1.085 149 L CA 0.367 55.095 54.840 -0.187 0.000 0.813 149 L CB 0.853 42.849 42.059 -0.105 0.000 1.157 149 L HN 1.737 nan 8.230 nan 0.000 0.436 150 A N 3.501 126.183 122.820 -0.230 0.000 2.340 150 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 150 A C -0.312 177.275 177.584 0.005 0.000 1.195 150 A CA -0.045 51.989 52.037 -0.005 0.000 0.769 150 A CB 0.730 19.742 19.000 0.020 0.000 1.163 150 A HN 0.782 nan 8.150 nan 0.000 0.472 151 T N -0.334 114.241 114.554 0.036 0.000 2.908 151 T HA 0.814 5.164 4.350 -0.000 0.000 0.290 151 T C 0.697 175.406 174.700 0.015 0.000 1.034 151 T CA 0.513 62.623 62.100 0.017 0.000 1.010 151 T CB 1.433 70.296 68.868 -0.009 0.000 1.068 151 T HN 2.550 nan 8.240 nan 0.000 0.481 152 A N 2.186 125.006 122.820 0.000 0.000 5.308 152 A HA -0.132 4.188 4.320 -0.000 0.000 0.321 152 A C 2.015 179.584 177.584 -0.025 0.000 1.849 152 A CA 2.030 54.055 52.037 -0.020 0.000 0.713 152 A CB -2.121 16.864 19.000 -0.024 0.000 1.360 152 A HN 2.352 nan 8.150 nan 0.000 0.384 153 A N -0.861 121.900 122.820 -0.100 0.000 2.119 153 A HA 0.351 4.671 4.320 -0.000 0.000 0.217 153 A C 2.627 180.183 177.584 -0.047 0.000 1.153 153 A CA 1.873 53.823 52.037 -0.145 0.000 0.692 153 A CB -1.365 17.328 19.000 -0.511 0.000 0.799 153 A HN 2.301 nan 8.150 nan 0.000 0.458 154 G N -0.946 107.855 108.800 0.002 0.000 2.418 154 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 154 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 154 G C 1.710 176.752 174.900 0.237 0.000 1.158 154 G CA 1.219 46.409 45.100 0.150 0.000 0.771 154 G HN 0.540 nan 8.290 nan 0.000 0.545 155 C N -0.195 119.194 119.300 0.149 0.000 2.466 155 C HA 0.020 4.480 4.460 -0.000 0.000 0.278 155 C C 2.749 177.799 174.990 0.100 0.000 1.288 155 C CA 1.486 60.598 59.018 0.156 0.000 1.722 155 C CB -0.853 26.968 27.740 0.136 0.000 2.017 155 C HN 0.604 nan 8.230 nan 0.000 0.488 156 Q N -0.247 119.595 119.800 0.069 0.000 2.096 156 Q HA -0.280 4.060 4.340 -0.000 0.000 0.208 156 Q C 2.115 178.160 176.000 0.075 0.000 0.993 156 Q CA 2.219 58.055 55.803 0.055 0.000 0.862 156 Q CB -0.341 28.423 28.738 0.044 0.000 0.915 156 Q HN 0.658 nan 8.270 nan 0.000 0.416 157 L N -0.019 121.276 121.223 0.119 0.000 2.017 157 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 157 L C 2.212 179.167 176.870 0.143 0.000 1.073 157 L CA 1.512 56.448 54.840 0.161 0.000 0.745 157 L CB -0.706 41.504 42.059 0.252 0.000 0.894 157 L HN 0.128 nan 8.230 nan 0.000 0.432 158 V N 0.127 120.109 119.914 0.113 0.000 2.287 158 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 158 V C 2.757 178.835 176.094 -0.026 0.000 1.053 158 V CA 1.771 64.058 62.300 -0.022 0.000 1.027 158 V CB -1.496 30.282 31.823 -0.075 0.000 0.646 158 V HN 0.603 nan 8.190 nan 0.000 0.447 159 A N -0.912 121.901 122.820 -0.011 0.000 2.066 159 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 159 A C 2.357 179.945 177.584 0.007 0.000 1.157 159 A CA 1.728 53.751 52.037 -0.024 0.000 0.670 159 A CB -0.409 18.579 19.000 -0.021 0.000 0.804 159 A HN 0.489 nan 8.150 nan 0.000 0.453 160 S N -1.074 114.641 115.700 0.025 0.000 2.527 160 S HA 0.033 4.503 4.470 -0.000 0.000 0.222 160 S C 0.772 175.390 174.600 0.030 0.000 0.985 160 S CA -0.029 58.188 58.200 0.027 0.000 0.921 160 S CB -0.521 62.700 63.200 0.034 0.000 0.772 160 S HN 0.646 nan 8.310 nan 0.000 0.529 161 C N 2.115 121.434 119.300 0.032 0.000 2.563 161 C HA 0.214 4.674 4.460 -0.000 0.000 0.358 161 C C 1.817 176.831 174.990 0.040 0.000 1.336 161 C CA -0.757 58.280 59.018 0.031 0.000 2.454 161 C CB 0.205 27.958 27.740 0.022 0.000 2.448 161 C HN 0.468 nan 8.230 nan 0.000 0.670 162 D N -0.013 120.412 120.400 0.042 0.000 2.162 162 D HA 0.145 4.785 4.640 -0.000 0.000 0.205 162 D C 0.254 176.545 176.300 -0.015 0.000 0.964 162 D CA 1.434 55.463 54.000 0.048 0.000 0.847 162 D CB 0.185 41.007 40.800 0.037 0.000 0.988 162 D HN 0.456 nan 8.370 nan 0.000 0.480 163 I N -0.086 120.468 120.570 -0.025 0.000 2.689 163 I HA 0.482 4.652 4.170 -0.000 0.000 0.299 163 I C -0.869 175.224 176.117 -0.041 0.000 1.059 163 I CA -0.869 60.406 61.300 -0.042 0.000 1.055 163 I CB 2.500 40.473 38.000 -0.046 0.000 1.243 163 I HN -0.212 nan 8.210 nan 0.000 0.425 164 A N 5.156 127.942 122.820 -0.058 0.000 2.381 164 A HA 0.838 5.158 4.320 -0.000 0.000 0.299 164 A C -1.324 176.221 177.584 -0.066 0.000 1.049 164 A CA -0.517 51.477 52.037 -0.072 0.000 0.715 164 A CB 1.465 20.398 19.000 -0.112 0.000 1.222 164 A HN 0.377 nan 8.150 nan 0.000 0.428 165 V N 1.136 121.021 119.914 -0.048 0.000 2.555 165 V HA 0.865 4.985 4.120 -0.000 0.000 0.302 165 V C 0.328 176.413 176.094 -0.015 0.000 1.038 165 V CA -0.128 62.155 62.300 -0.029 0.000 0.887 165 V CB 1.469 33.282 31.823 -0.016 0.000 0.991 165 V HN 1.442 nan 8.190 nan 0.000 0.434 166 A N 2.828 125.654 122.820 0.009 0.000 2.498 166 A HA 0.876 5.196 4.320 -0.000 0.000 0.298 166 A C -0.103 177.507 177.584 0.044 0.000 1.075 166 A CA -0.428 51.640 52.037 0.052 0.000 0.714 166 A CB 1.889 20.989 19.000 0.166 0.000 1.299 166 A HN 1.058 nan 8.150 nan 0.000 0.407 167 S N 0.401 116.124 115.700 0.038 0.000 2.617 167 S HA 0.326 4.796 4.470 -0.000 0.000 0.269 167 S C 0.501 175.121 174.600 0.034 0.000 1.292 167 S CA 0.253 58.468 58.200 0.026 0.000 1.010 167 S CB 0.954 64.163 63.200 0.015 0.000 0.944 167 S HN 0.767 nan 8.310 nan 0.000 0.536 168 D N 0.907 121.321 120.400 0.025 0.000 2.309 168 D HA -0.200 4.440 4.640 -0.000 0.000 0.212 168 D C 1.309 177.623 176.300 0.024 0.000 0.968 168 D CA 1.215 55.232 54.000 0.028 0.000 0.882 168 D CB -0.390 40.420 40.800 0.018 0.000 0.918 168 D HN 0.841 nan 8.370 nan 0.000 0.503 169 K N -0.060 120.345 120.400 0.009 0.000 2.426 169 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 169 K C 0.551 177.130 176.600 -0.036 0.000 1.028 169 K CA -0.236 56.046 56.287 -0.008 0.000 1.047 169 K CB 0.183 32.676 32.500 -0.012 0.000 0.821 169 K HN -0.145 nan 8.250 nan 0.000 0.513 170 S N 1.081 116.757 115.700 -0.039 0.000 2.580 170 S HA 0.161 4.631 4.470 -0.000 0.000 0.266 170 S C 0.024 174.476 174.600 -0.247 0.000 1.354 170 S CA -0.166 57.937 58.200 -0.162 0.000 1.008 170 S CB 0.979 64.102 63.200 -0.129 0.000 0.898 170 S HN 0.559 nan 8.310 nan 0.000 0.555 171 S N 0.506 115.831 115.700 -0.625 0.000 2.565 171 S HA 0.776 5.246 4.470 -0.000 0.000 0.269 171 S C -1.849 172.221 174.600 -0.884 0.000 1.153 171 S CA -0.898 57.012 58.200 -0.484 0.000 0.835 171 S CB 0.681 63.773 63.200 -0.181 0.000 1.122 171 S HN 0.431 nan 8.310 nan 0.000 0.462 172 F N 0.649 120.587 119.950 -0.020 0.000 2.588 172 F HA 0.851 5.378 4.527 0.000 0.000 0.318 172 F C 0.193 175.977 175.800 -0.026 0.000 1.155 172 F CA -0.187 57.797 58.000 -0.027 0.000 0.967 172 F CB 2.269 41.246 39.000 -0.037 0.000 1.236 172 F HN 1.067 nan 8.300 nan 0.000 0.455 173 A N 0.816 123.692 122.820 0.094 0.000 2.594 173 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 173 A C -0.760 176.829 177.584 0.008 0.000 1.071 173 A CA -0.772 51.285 52.037 0.032 0.000 0.685 173 A CB 1.569 20.569 19.000 -0.001 0.000 1.285 173 A HN 0.770 nan 8.150 nan 0.000 0.405 174 T N -0.066 114.466 114.554 -0.036 0.000 3.331 174 T HA 0.579 4.929 4.350 -0.000 0.000 0.381 174 T C -2.538 172.088 174.700 -0.123 0.000 1.656 174 T CA -1.236 60.814 62.100 -0.083 0.000 1.453 174 T CB 0.848 69.641 68.868 -0.125 0.000 1.066 174 T HN 0.344 nan 8.240 nan 0.000 0.655 175 P HA 0.281 nan 4.420 nan 0.000 0.254 175 P C 1.357 178.614 177.300 -0.071 0.000 1.620 175 P CA -0.264 62.793 63.100 -0.073 0.000 1.050 175 P CB 0.054 31.732 31.700 -0.037 0.000 1.539 176 G N 1.097 109.836 108.800 -0.102 0.000 2.484 176 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 176 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 176 G C 1.449 176.327 174.900 -0.037 0.000 1.130 176 G CA 0.768 45.836 45.100 -0.053 0.000 0.784 176 G HN 0.230 nan 8.290 nan 0.000 0.543 177 V N 0.277 120.136 119.914 -0.092 0.000 2.370 177 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 177 V C 2.273 178.383 176.094 0.027 0.000 1.068 177 V CA 2.038 64.341 62.300 0.005 0.000 1.061 177 V CB -0.747 31.089 31.823 0.022 0.000 0.656 177 V HN 0.247 nan 8.190 nan 0.000 0.455 178 N N 1.343 120.046 118.700 0.005 0.000 2.443 178 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 178 N C 1.384 176.907 175.510 0.021 0.000 1.037 178 N CA 1.790 54.848 53.050 0.014 0.000 0.896 178 N CB -0.042 38.448 38.487 0.005 0.000 0.959 178 N HN 0.764 nan 8.380 nan 0.000 0.442 179 V N -4.056 115.873 119.914 0.025 0.000 3.043 179 V HA 0.578 4.698 4.120 -0.000 0.000 0.357 179 V C 1.108 177.227 176.094 0.042 0.000 1.372 179 V CA 0.028 62.347 62.300 0.032 0.000 1.214 179 V CB -0.020 31.823 31.823 0.033 0.000 1.224 179 V HN 0.175 nan 8.190 nan 0.000 0.507 180 G N 1.061 109.891 108.800 0.050 0.000 2.155 180 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 180 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 180 G C -0.208 174.738 174.900 0.077 0.000 0.983 180 G CA 0.638 45.776 45.100 0.063 0.000 0.676 180 G HN 1.010 nan 8.290 nan 0.000 0.528 181 L N 0.816 122.086 121.223 0.077 0.000 2.408 181 L HA 0.725 5.065 4.340 -0.000 0.000 0.257 181 L C 0.257 177.190 176.870 0.105 0.000 1.053 181 L CA -1.737 53.155 54.840 0.087 0.000 0.922 181 L CB 0.056 42.162 42.059 0.078 0.000 1.261 181 L HN 0.151 nan 8.230 nan 0.000 0.458 182 F N 3.167 123.123 119.950 0.009 0.000 2.623 182 F HA -0.126 4.401 4.527 -0.000 0.000 0.381 182 F C 1.082 176.875 175.800 -0.011 0.000 1.081 182 F CA 0.674 58.681 58.000 0.011 0.000 1.293 182 F CB 0.480 39.490 39.000 0.017 0.000 1.006 182 F HN 0.488 nan 8.300 nan 0.000 0.578 183 C N 6.179 125.335 119.300 -0.241 0.000 3.424 183 C HA 0.054 4.514 4.460 -0.000 0.000 0.577 183 C C 1.796 176.820 174.990 0.058 0.000 1.086 183 C CA 0.066 59.029 59.018 -0.091 0.000 1.153 183 C CB -2.291 25.345 27.740 -0.173 0.000 1.411 183 C HN 0.919 nan 8.230 nan 0.000 0.636 184 S N 1.399 117.207 115.700 0.180 0.000 2.371 184 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 184 S C 2.202 176.834 174.600 0.054 0.000 1.029 184 S CA 1.983 60.286 58.200 0.172 0.000 0.978 184 S CB -0.170 63.088 63.200 0.097 0.000 0.833 184 S HN 0.922 nan 8.310 nan 0.000 0.466 185 T N 0.698 115.257 114.554 0.009 0.000 2.812 185 T HA 0.024 4.374 4.350 -0.000 0.000 0.264 185 T C -0.951 173.773 174.700 0.040 0.000 1.042 185 T CA 0.809 62.923 62.100 0.023 0.000 1.140 185 T CB -1.893 67.001 68.868 0.044 0.000 0.870 185 T HN 0.252 nan 8.240 nan 0.000 0.445 186 P HA 0.052 nan 4.420 nan 0.000 0.219 186 P C 1.858 179.163 177.300 0.009 0.000 1.146 186 P CA 1.253 64.365 63.100 0.022 0.000 0.808 186 P CB -0.713 30.988 31.700 0.002 0.000 0.779 187 G N -0.340 108.467 108.800 0.012 0.000 2.470 187 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 187 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 187 G C 1.537 176.441 174.900 0.007 0.000 1.121 187 G CA 0.499 45.605 45.100 0.010 0.000 0.766 187 G HN 0.150 nan 8.290 nan 0.000 0.553 188 V N 1.623 121.545 119.914 0.013 0.000 2.214 188 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 188 V C 3.322 179.420 176.094 0.007 0.000 1.047 188 V CA 2.236 64.541 62.300 0.009 0.000 0.998 188 V CB -1.137 30.693 31.823 0.011 0.000 0.633 188 V HN 0.451 nan 8.190 nan 0.000 0.446 189 A N -0.593 122.233 122.820 0.011 0.000 1.940 189 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 189 A C 2.155 179.739 177.584 0.001 0.000 1.176 189 A CA 2.261 54.304 52.037 0.010 0.000 0.631 189 A CB -0.618 18.391 19.000 0.016 0.000 0.814 189 A HN 0.459 nan 8.150 nan 0.000 0.446 190 L N -0.545 120.673 121.223 -0.008 0.000 2.109 190 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 190 L C 2.671 179.525 176.870 -0.026 0.000 1.086 190 L CA 1.863 56.689 54.840 -0.023 0.000 0.760 190 L CB -0.672 41.367 42.059 -0.033 0.000 0.910 190 L HN 0.331 nan 8.230 nan 0.000 0.437 191 A N -0.549 122.259 122.820 -0.020 0.000 2.024 191 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 191 A C 2.250 179.829 177.584 -0.009 0.000 1.164 191 A CA 1.593 53.618 52.037 -0.020 0.000 0.643 191 A CB -0.521 18.470 19.000 -0.015 0.000 0.806 191 A HN 0.516 nan 8.150 nan 0.000 0.451 192 R N -1.374 119.127 120.500 0.002 0.000 2.317 192 R HA 0.355 4.695 4.340 -0.000 0.000 0.208 192 R C 1.503 177.816 176.300 0.022 0.000 0.914 192 R CA 0.542 56.653 56.100 0.018 0.000 1.060 192 R CB 0.127 30.447 30.300 0.033 0.000 1.015 192 R HN 0.476 nan 8.270 nan 0.000 0.498 193 A N 0.328 123.150 122.820 0.003 0.000 1.997 193 A HA 0.202 4.522 4.320 -0.000 0.000 0.198 193 A C 0.681 178.262 177.584 -0.005 0.000 1.449 193 A CA 0.170 52.204 52.037 -0.005 0.000 0.908 193 A CB 0.571 19.551 19.000 -0.033 0.000 0.984 193 A HN 0.068 nan 8.150 nan 0.000 0.487 194 V N -3.456 116.449 119.914 -0.015 0.000 3.126 194 V HA 0.710 4.830 4.120 -0.000 0.000 0.314 194 V C -3.307 172.769 176.094 -0.030 0.000 1.138 194 V CA -2.743 59.550 62.300 -0.012 0.000 1.034 194 V CB 1.146 32.947 31.823 -0.036 0.000 1.075 194 V HN 0.068 nan 8.190 nan 0.000 0.442 195 P HA 0.384 nan 4.420 nan 0.000 0.272 195 P C 0.472 177.729 177.300 -0.072 0.000 1.223 195 P CA -0.187 62.883 63.100 -0.049 0.000 0.784 195 P CB 0.475 32.140 31.700 -0.057 0.000 0.923 196 R N 1.412 121.881 120.500 -0.051 0.000 2.117 196 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 196 R C 1.793 178.052 176.300 -0.067 0.000 1.143 196 R CA 1.374 57.442 56.100 -0.054 0.000 0.968 196 R CB -0.335 29.946 30.300 -0.031 0.000 0.863 196 R HN 0.421 nan 8.270 nan 0.000 0.444 197 K N 0.313 120.674 120.400 -0.064 0.000 2.147 197 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 197 K C 2.066 178.605 176.600 -0.101 0.000 1.049 197 K CA 1.025 57.273 56.287 -0.063 0.000 0.936 197 K CB -0.185 32.282 32.500 -0.055 0.000 0.722 197 K HN 0.113 nan 8.250 nan 0.000 0.446 198 V N 1.053 120.870 119.914 -0.161 0.000 2.331 198 V HA -0.116 4.004 4.120 -0.000 0.000 0.242 198 V C 2.425 178.437 176.094 -0.136 0.000 1.034 198 V CA 1.603 63.786 62.300 -0.194 0.000 1.027 198 V CB -0.643 30.979 31.823 -0.335 0.000 0.667 198 V HN 0.234 nan 8.190 nan 0.000 0.457 199 A N -0.234 122.511 122.820 -0.127 0.000 1.917 199 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 199 A C 2.201 179.682 177.584 -0.171 0.000 1.182 199 A CA 2.032 53.996 52.037 -0.122 0.000 0.633 199 A CB -0.538 18.403 19.000 -0.099 0.000 0.819 199 A HN 0.502 nan 8.150 nan 0.000 0.448 200 L N -1.547 119.560 121.223 -0.193 0.000 2.209 200 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 200 L C 2.576 179.308 176.870 -0.230 0.000 1.094 200 L CA 1.084 55.712 54.840 -0.353 0.000 0.790 200 L CB -0.387 41.492 42.059 -0.300 0.000 0.932 200 L HN 0.543 nan 8.230 nan 0.000 0.447 201 E N 0.498 120.656 120.200 -0.069 0.000 2.058 201 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 201 E C 2.315 178.904 176.600 -0.017 0.000 0.997 201 E CA 1.522 57.928 56.400 0.009 0.000 0.801 201 E CB -0.003 29.698 29.700 0.001 0.000 0.746 201 E HN 0.403 nan 8.360 nan 0.000 0.450 202 M N 0.090 119.648 119.600 -0.071 0.000 2.080 202 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 202 M C 2.386 178.607 176.300 -0.132 0.000 1.068 202 M CA 1.387 56.640 55.300 -0.079 0.000 1.109 202 M CB -0.170 32.382 32.600 -0.080 0.000 1.342 202 M HN 0.201 nan 8.290 nan 0.000 0.405 203 L N -1.440 119.648 121.223 -0.226 0.000 2.095 203 L HA -0.132 4.208 4.340 -0.000 0.000 0.204 203 L C 2.176 178.867 176.870 -0.297 0.000 1.080 203 L CA 0.816 55.422 54.840 -0.390 0.000 0.759 203 L CB -0.403 41.411 42.059 -0.408 0.000 0.914 203 L HN 0.172 nan 8.230 nan 0.000 0.439 204 F N -0.305 119.636 119.950 -0.016 0.000 2.456 204 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 204 F C 2.636 178.437 175.800 0.003 0.000 1.104 204 F CA 1.346 59.383 58.000 0.063 0.000 1.435 204 F CB -1.056 38.006 39.000 0.104 0.000 1.078 204 F HN 0.188 nan 8.300 nan 0.000 0.546 205 T N -4.835 109.795 114.554 0.128 0.000 2.969 205 T HA 0.395 4.745 4.350 -0.000 0.000 0.250 205 T C 1.838 176.549 174.700 0.019 0.000 1.021 205 T CA 0.643 62.787 62.100 0.073 0.000 1.003 205 T CB 0.248 69.155 68.868 0.064 0.000 1.040 205 T HN 0.326 nan 8.240 nan 0.000 0.492 206 G N 1.512 110.298 108.800 -0.023 0.000 2.184 206 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 206 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 206 G C -0.158 174.729 174.900 -0.021 0.000 0.975 206 G CA 0.183 45.258 45.100 -0.042 0.000 0.642 206 G HN 0.603 nan 8.290 nan 0.000 0.536 207 E N 1.318 121.514 120.200 -0.007 0.000 2.331 207 E HA 0.434 4.784 4.350 -0.000 0.000 0.272 207 E C -1.825 174.778 176.600 0.006 0.000 1.036 207 E CA -1.606 54.795 56.400 0.002 0.000 0.864 207 E CB 1.457 31.164 29.700 0.011 0.000 1.035 207 E HN 0.344 nan 8.360 nan 0.000 0.408 208 P HA 0.362 nan 4.420 nan 0.000 0.281 208 P C -0.226 177.104 177.300 0.049 0.000 1.264 208 P CA -0.519 62.598 63.100 0.028 0.000 0.824 208 P CB 0.853 32.558 31.700 0.008 0.000 1.092 209 I N -1.779 118.846 120.570 0.092 0.000 2.562 209 I HA 0.541 4.711 4.170 -0.000 0.000 0.301 209 I C 0.439 176.654 176.117 0.164 0.000 1.003 209 I CA -0.955 60.412 61.300 0.113 0.000 1.127 209 I CB 1.900 39.968 38.000 0.113 0.000 1.304 209 I HN 0.287 nan 8.210 nan 0.000 0.446 210 S N 3.854 119.630 115.700 0.128 0.000 2.617 210 S HA 0.472 4.942 4.470 -0.000 0.000 0.259 210 S C 1.271 176.001 174.600 0.217 0.000 1.301 210 S CA -0.116 58.164 58.200 0.133 0.000 0.984 210 S CB 1.379 64.625 63.200 0.077 0.000 0.954 210 S HN 0.978 nan 8.310 nan 0.000 0.572 211 A N 0.464 123.419 122.820 0.225 0.000 1.877 211 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 211 A C 2.246 179.880 177.584 0.083 0.000 1.186 211 A CA 1.880 54.066 52.037 0.248 0.000 0.620 211 A CB -1.350 17.772 19.000 0.203 0.000 0.822 211 A HN 0.818 nan 8.150 nan 0.000 0.443 212 Q N 0.157 119.991 119.800 0.057 0.000 2.135 212 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 212 Q C 1.761 177.758 176.000 -0.006 0.000 0.981 212 Q CA 2.282 58.093 55.803 0.013 0.000 0.856 212 Q CB -0.393 28.353 28.738 0.013 0.000 0.902 212 Q HN 0.791 nan 8.270 nan 0.000 0.425 213 E N -0.845 119.374 120.200 0.032 0.000 2.072 213 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 213 E C 1.881 178.506 176.600 0.042 0.000 0.982 213 E CA 0.792 57.224 56.400 0.053 0.000 0.803 213 E CB -0.223 29.545 29.700 0.114 0.000 0.755 213 E HN 0.441 nan 8.360 nan 0.000 0.453 214 A N 1.211 124.031 122.820 0.001 0.000 1.940 214 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 214 A C 2.166 179.668 177.584 -0.137 0.000 1.176 214 A CA 1.200 53.160 52.037 -0.130 0.000 0.631 214 A CB -0.536 18.223 19.000 -0.402 0.000 0.814 214 A HN 0.223 nan 8.150 nan 0.000 0.446 215 L N -0.675 120.480 121.223 -0.113 0.000 2.027 215 L HA -0.053 4.287 4.340 -0.000 0.000 0.206 215 L C 2.246 179.043 176.870 -0.122 0.000 1.074 215 L CA 1.405 56.181 54.840 -0.106 0.000 0.745 215 L CB -0.386 41.628 42.059 -0.076 0.000 0.898 215 L HN 0.391 nan 8.230 nan 0.000 0.433 216 L N -0.852 120.271 121.223 -0.167 0.000 2.043 216 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 216 L C 2.102 178.732 176.870 -0.399 0.000 1.075 216 L CA 1.870 56.525 54.840 -0.307 0.000 0.752 216 L CB -0.801 41.001 42.059 -0.429 0.000 0.891 216 L HN 0.522 nan 8.230 nan 0.000 0.432 217 H N -1.548 117.491 119.070 -0.052 0.000 2.586 217 H HA 0.203 4.759 4.556 -0.000 0.000 0.273 217 H C 1.488 176.780 175.328 -0.059 0.000 0.997 217 H CA 0.822 56.840 56.048 -0.049 0.000 1.177 217 H CB 0.686 30.419 29.762 -0.048 0.000 1.471 217 H HN 0.478 nan 8.280 nan 0.000 0.538 218 G N 1.137 109.933 108.800 -0.006 0.000 2.159 218 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 218 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 218 G C 1.105 175.970 174.900 -0.059 0.000 0.986 218 G CA 0.457 45.540 45.100 -0.029 0.000 0.651 218 G HN 0.351 nan 8.290 nan 0.000 0.523 219 L N -0.008 121.153 121.223 -0.103 0.000 2.141 219 L HA 0.454 4.794 4.340 -0.000 0.000 0.209 219 L C 1.169 177.900 176.870 -0.231 0.000 1.094 219 L CA 1.655 56.383 54.840 -0.187 0.000 0.763 219 L CB -0.079 41.797 42.059 -0.305 0.000 0.908 219 L HN 0.383 nan 8.230 nan 0.000 0.437 220 L N -1.794 119.296 121.223 -0.222 0.000 2.342 220 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 220 L C 1.189 177.989 176.870 -0.116 0.000 1.008 220 L CA -0.438 54.286 54.840 -0.193 0.000 0.818 220 L CB 1.811 43.741 42.059 -0.215 0.000 1.296 220 L HN -0.245 nan 8.230 nan 0.000 0.427 221 S N 0.064 115.709 115.700 -0.090 0.000 2.404 221 S HA 0.159 4.629 4.470 -0.000 0.000 0.223 221 S C 0.340 174.906 174.600 -0.056 0.000 1.040 221 S CA 0.681 58.841 58.200 -0.067 0.000 0.957 221 S CB 0.193 63.358 63.200 -0.059 0.000 0.826 221 S HN 0.433 nan 8.310 nan 0.000 0.491 222 K N 0.559 120.929 120.400 -0.051 0.000 2.482 222 K HA 0.649 4.969 4.320 -0.000 0.000 0.257 222 K C -1.532 175.052 176.600 -0.027 0.000 0.969 222 K CA -0.485 55.781 56.287 -0.036 0.000 0.842 222 K CB 2.473 34.958 32.500 -0.026 0.000 1.359 222 K HN -0.111 nan 8.250 nan 0.000 0.441 223 V N 1.592 121.496 119.914 -0.016 0.000 2.623 223 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 223 V C -0.566 175.528 176.094 0.001 0.000 1.054 223 V CA -0.869 61.431 62.300 -0.001 0.000 0.882 223 V CB 1.971 33.796 31.823 0.004 0.000 1.002 223 V HN 0.631 nan 8.190 nan 0.000 0.424 224 V N 3.200 123.118 119.914 0.007 0.000 3.141 224 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 224 V C -2.905 173.195 176.094 0.009 0.000 1.157 224 V CA -3.113 59.190 62.300 0.005 0.000 1.041 224 V CB 2.219 34.044 31.823 0.003 0.000 1.071 224 V HN 0.615 nan 8.190 nan 0.000 0.441 225 P HA 0.096 nan 4.420 nan 0.000 0.266 225 P C 0.787 178.092 177.300 0.008 0.000 1.195 225 P CA 0.428 63.532 63.100 0.007 0.000 0.768 225 P CB 0.494 32.197 31.700 0.005 0.000 0.838 226 E N 3.643 123.848 120.200 0.009 0.000 2.097 226 E HA -0.306 4.044 4.350 -0.000 0.000 0.196 226 E C 1.751 178.357 176.600 0.009 0.000 1.000 226 E CA 1.613 58.019 56.400 0.010 0.000 0.804 226 E CB -0.401 29.304 29.700 0.008 0.000 0.740 226 E HN 0.470 nan 8.360 nan 0.000 0.454 227 A N 0.991 123.816 122.820 0.008 0.000 1.940 227 A HA -0.282 4.037 4.320 -0.000 0.000 0.221 227 A C 1.802 179.391 177.584 0.008 0.000 1.190 227 A CA 2.188 54.229 52.037 0.007 0.000 0.647 227 A CB -0.567 18.437 19.000 0.006 0.000 0.821 227 A HN 0.456 nan 8.150 nan 0.000 0.457 228 E N -1.185 119.019 120.200 0.007 0.000 2.474 228 E HA 0.164 4.514 4.350 -0.000 0.000 0.195 228 E C 1.446 178.051 176.600 0.008 0.000 1.039 228 E CA -0.189 56.215 56.400 0.007 0.000 0.881 228 E CB 0.107 29.811 29.700 0.006 0.000 0.970 228 E HN 0.467 nan 8.360 nan 0.000 0.486 229 L N 1.234 122.464 121.223 0.011 0.000 2.012 229 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 229 L C 2.361 179.239 176.870 0.013 0.000 1.073 229 L CA 1.986 56.834 54.840 0.013 0.000 0.748 229 L CB -0.282 41.787 42.059 0.017 0.000 0.891 229 L HN 0.057 nan 8.230 nan 0.000 0.431 230 Q N -0.276 119.533 119.800 0.014 0.000 2.084 230 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 230 Q C 2.225 178.232 176.000 0.012 0.000 0.978 230 Q CA 2.141 57.953 55.803 0.015 0.000 0.844 230 Q CB -0.256 28.491 28.738 0.015 0.000 0.898 230 Q HN 0.662 nan 8.270 nan 0.000 0.426 231 E N -0.392 119.814 120.200 0.010 0.000 2.031 231 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 231 E C 1.795 178.399 176.600 0.008 0.000 0.994 231 E CA 1.432 57.838 56.400 0.009 0.000 0.800 231 E CB -0.158 29.547 29.700 0.008 0.000 0.752 231 E HN 0.380 nan 8.360 nan 0.000 0.447 232 E N -0.189 120.014 120.200 0.006 0.000 2.085 232 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 232 E C 1.920 178.521 176.600 0.002 0.000 0.994 232 E CA 2.154 58.556 56.400 0.003 0.000 0.801 232 E CB -0.339 29.362 29.700 0.001 0.000 0.743 232 E HN 0.235 nan 8.360 nan 0.000 0.453 233 T N 0.508 115.065 114.554 0.005 0.000 2.821 233 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 233 T C 1.625 176.329 174.700 0.006 0.000 1.046 233 T CA 1.340 63.443 62.100 0.005 0.000 1.139 233 T CB -0.102 68.773 68.868 0.010 0.000 0.871 233 T HN 0.136 nan 8.240 nan 0.000 0.454 234 M N 0.905 120.511 119.600 0.009 0.000 2.200 234 M HA 0.077 4.557 4.480 -0.000 0.000 0.265 234 M C 2.311 178.617 176.300 0.010 0.000 1.066 234 M CA 1.050 56.356 55.300 0.010 0.000 1.127 234 M CB -1.021 31.586 32.600 0.012 0.000 1.379 234 M HN 0.200 nan 8.290 nan 0.000 0.420 235 R N 0.783 121.288 120.500 0.009 0.000 2.112 235 R HA -0.194 4.146 4.340 -0.000 0.000 0.242 235 R C 2.021 178.326 176.300 0.008 0.000 1.137 235 R CA 1.900 58.005 56.100 0.009 0.000 0.944 235 R CB -0.369 29.935 30.300 0.007 0.000 0.857 235 R HN 0.331 nan 8.270 nan 0.000 0.435 236 I N 0.364 120.935 120.570 0.002 0.000 2.202 236 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 236 I C 2.662 178.778 176.117 -0.002 0.000 1.091 236 I CA 1.256 62.553 61.300 -0.004 0.000 1.368 236 I CB -0.454 37.539 38.000 -0.013 0.000 1.058 236 I HN 0.307 nan 8.210 nan 0.000 0.410 237 A N 0.901 123.721 122.820 0.000 0.000 1.898 237 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 237 A C 2.428 180.018 177.584 0.009 0.000 1.181 237 A CA 1.292 53.330 52.037 0.001 0.000 0.620 237 A CB -0.545 18.456 19.000 0.002 0.000 0.819 237 A HN 0.284 nan 8.150 nan 0.000 0.442 238 R N -0.584 119.925 120.500 0.016 0.000 2.083 238 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 238 R C 2.310 178.632 176.300 0.035 0.000 1.137 238 R CA 1.755 57.871 56.100 0.026 0.000 0.951 238 R CB -0.265 30.051 30.300 0.027 0.000 0.851 238 R HN 0.451 nan 8.270 nan 0.000 0.434 239 K N 1.438 121.855 120.400 0.028 0.000 2.057 239 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 239 K C 1.816 178.437 176.600 0.034 0.000 1.049 239 K CA 1.360 57.669 56.287 0.037 0.000 0.931 239 K CB -0.309 32.206 32.500 0.025 0.000 0.714 239 K HN 0.129 nan 8.250 nan 0.000 0.440 240 I N 0.474 121.051 120.570 0.012 0.000 2.226 240 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 240 I C 2.195 178.316 176.117 0.006 0.000 1.100 240 I CA 1.223 62.520 61.300 -0.005 0.000 1.374 240 I CB -0.424 37.565 38.000 -0.019 0.000 1.057 240 I HN 0.242 nan 8.210 nan 0.000 0.413 241 A N 0.501 123.334 122.820 0.023 0.000 2.067 241 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 241 A C 2.378 180.015 177.584 0.088 0.000 1.158 241 A CA 1.766 53.824 52.037 0.034 0.000 0.661 241 A CB -0.580 18.437 19.000 0.028 0.000 0.801 241 A HN 0.526 nan 8.150 nan 0.000 0.452 242 S N -1.081 114.687 115.700 0.114 0.000 2.562 242 S HA 0.302 4.772 4.470 -0.000 0.000 0.221 242 S C 0.598 175.390 174.600 0.319 0.000 0.975 242 S CA -0.236 58.089 58.200 0.209 0.000 0.918 242 S CB -0.516 62.789 63.200 0.175 0.000 0.772 242 S HN 0.357 nan 8.310 nan 0.000 0.531 243 L N 1.017 122.304 121.223 0.108 0.000 2.440 243 L HA 0.484 4.824 4.340 -0.000 0.000 0.262 243 L C 0.720 177.261 176.870 -0.548 0.000 1.072 243 L CA -0.874 53.836 54.840 -0.217 0.000 0.798 243 L CB 0.832 42.766 42.059 -0.207 0.000 1.307 243 L HN 0.090 nan 8.230 nan 0.000 0.475 244 S N 0.364 115.344 115.700 -1.200 0.000 2.430 244 S HA 0.089 4.559 4.470 -0.000 0.000 0.282 244 S C 1.227 175.689 174.600 -0.229 0.000 1.186 244 S CA -0.345 57.375 58.200 -0.800 0.000 1.060 244 S CB 0.231 62.817 63.200 -1.022 0.000 0.966 244 S HN 0.622 nan 8.310 nan 0.000 0.501 245 R N 4.951 125.526 120.500 0.124 0.000 2.133 245 R HA -0.120 4.220 4.340 -0.000 0.000 0.245 245 R C -0.932 175.374 176.300 0.010 0.000 1.137 245 R CA 2.293 58.427 56.100 0.057 0.000 0.947 245 R CB -1.375 28.940 30.300 0.025 0.000 0.865 245 R HN 0.596 nan 8.270 nan 0.000 0.437 246 P HA -0.033 nan 4.420 nan 0.000 0.223 246 P C 1.471 178.743 177.300 -0.047 0.000 1.151 246 P CA 0.792 63.891 63.100 -0.003 0.000 0.787 246 P CB 0.018 31.727 31.700 0.015 0.000 0.788 247 V N -0.084 119.762 119.914 -0.112 0.000 2.346 247 V HA -0.144 3.976 4.120 -0.000 0.000 0.244 247 V C 2.688 178.716 176.094 -0.110 0.000 1.037 247 V CA 1.446 63.663 62.300 -0.137 0.000 1.029 247 V CB -1.002 30.670 31.823 -0.252 0.000 0.663 247 V HN -0.067 nan 8.190 nan 0.000 0.454 248 V N -0.574 119.267 119.914 -0.121 0.000 2.343 248 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 248 V C 2.646 178.717 176.094 -0.038 0.000 1.051 248 V CA 2.326 64.575 62.300 -0.086 0.000 1.036 248 V CB -0.568 31.203 31.823 -0.087 0.000 0.654 248 V HN 0.569 nan 8.190 nan 0.000 0.451 249 S N -0.220 115.469 115.700 -0.019 0.000 2.356 249 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 249 S C 1.958 176.570 174.600 0.020 0.000 1.032 249 S CA 1.848 60.056 58.200 0.014 0.000 1.005 249 S CB -0.378 62.831 63.200 0.014 0.000 0.867 249 S HN 0.418 nan 8.310 nan 0.000 0.449 250 L N 1.890 123.115 121.223 0.003 0.000 2.042 250 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 250 L C 2.273 179.153 176.870 0.018 0.000 1.076 250 L CA 2.445 57.291 54.840 0.010 0.000 0.749 250 L CB -1.522 40.533 42.059 -0.006 0.000 0.893 250 L HN 0.368 nan 8.230 nan 0.000 0.432 251 G N -0.928 107.870 108.800 -0.003 0.000 2.418 251 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 251 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 251 G C 1.738 176.648 174.900 0.016 0.000 1.158 251 G CA 0.873 45.971 45.100 -0.004 0.000 0.771 251 G HN 0.472 nan 8.290 nan 0.000 0.545 252 K N 0.462 120.873 120.400 0.019 0.000 2.025 252 K HA 0.097 4.417 4.320 -0.000 0.000 0.207 252 K C 2.829 179.536 176.600 0.178 0.000 1.049 252 K CA 1.209 57.533 56.287 0.061 0.000 0.933 252 K CB -0.328 32.232 32.500 0.101 0.000 0.714 252 K HN 0.180 nan 8.250 nan 0.000 0.438 253 A N 0.537 123.448 122.820 0.151 0.000 1.902 253 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 253 A C 2.152 179.826 177.584 0.151 0.000 1.181 253 A CA 2.231 54.369 52.037 0.168 0.000 0.623 253 A CB -1.055 18.006 19.000 0.103 0.000 0.818 253 A HN 0.464 nan 8.150 nan 0.000 0.443 254 T N -0.930 113.686 114.554 0.102 0.000 2.867 254 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 254 T C 1.544 176.284 174.700 0.066 0.000 1.057 254 T CA 1.412 63.556 62.100 0.072 0.000 1.136 254 T CB -0.349 68.547 68.868 0.047 0.000 0.874 254 T HN 0.518 nan 8.240 nan 0.000 0.466 255 F N 0.965 120.851 119.950 -0.106 0.000 2.128 255 F HA -0.044 4.483 4.527 -0.000 0.000 0.295 255 F C 1.805 177.475 175.800 -0.216 0.000 1.100 255 F CA 0.948 58.816 58.000 -0.219 0.000 1.260 255 F CB -0.356 38.429 39.000 -0.359 0.000 1.009 255 F HN 0.099 nan 8.300 nan 0.000 0.476 256 Y N 0.508 120.911 120.300 0.172 0.000 2.439 256 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 256 Y C 2.285 178.158 175.900 -0.046 0.000 1.130 256 Y CA 1.163 59.287 58.100 0.040 0.000 1.254 256 Y CB -0.702 37.836 38.460 0.131 0.000 1.000 256 Y HN 0.029 nan 8.280 nan 0.000 0.554 257 K N 0.164 120.621 120.400 0.095 0.000 2.062 257 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 257 K C 2.117 178.693 176.600 -0.039 0.000 1.051 257 K CA 1.477 57.784 56.287 0.033 0.000 0.941 257 K CB -0.055 32.471 32.500 0.044 0.000 0.719 257 K HN 0.375 nan 8.250 nan 0.000 0.440 258 Q N 0.454 120.191 119.800 -0.105 0.000 2.230 258 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 258 Q C 1.798 177.669 176.000 -0.215 0.000 0.963 258 Q CA 1.070 56.779 55.803 -0.157 0.000 0.866 258 Q CB -0.455 28.170 28.738 -0.188 0.000 0.931 258 Q HN 0.089 nan 8.270 nan 0.000 0.452 259 L N 1.486 122.537 121.223 -0.286 0.000 1.990 259 L HA -0.107 4.233 4.340 -0.000 0.000 0.213 259 L C -0.621 176.150 176.870 -0.164 0.000 1.072 259 L CA 1.976 56.632 54.840 -0.307 0.000 0.755 259 L CB -1.113 40.754 42.059 -0.320 0.000 0.889 259 L HN 0.352 nan 8.230 nan 0.000 0.432 260 P HA 0.010 nan 4.420 nan 0.000 0.255 260 P C -0.001 177.261 177.300 -0.064 0.000 1.248 260 P CA 0.170 63.231 63.100 -0.065 0.000 0.807 260 P CB 0.194 31.873 31.700 -0.035 0.000 1.150 261 Q N 1.420 121.172 119.800 -0.079 0.000 2.312 261 Q HA 0.097 4.437 4.340 -0.000 0.000 0.236 261 Q C 0.595 176.553 176.000 -0.070 0.000 0.965 261 Q CA -0.083 55.682 55.803 -0.064 0.000 0.894 261 Q CB 0.929 29.631 28.738 -0.060 0.000 1.225 261 Q HN 0.341 nan 8.270 nan 0.000 0.478 262 D N 0.393 120.764 120.400 -0.048 0.000 2.390 262 D HA -0.120 4.520 4.640 -0.000 0.000 0.236 262 D C 1.057 177.326 176.300 -0.051 0.000 1.189 262 D CA -0.300 53.676 54.000 -0.040 0.000 0.887 262 D CB 1.107 41.895 40.800 -0.019 0.000 1.198 262 D HN 0.321 nan 8.370 nan 0.000 0.444 263 L N 2.065 123.264 121.223 -0.039 0.000 2.042 263 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 263 L C 2.494 179.377 176.870 0.022 0.000 1.076 263 L CA 2.509 57.317 54.840 -0.054 0.000 0.749 263 L CB -1.022 41.046 42.059 0.016 0.000 0.893 263 L HN 0.750 nan 8.230 nan 0.000 0.432 264 G N -2.413 106.437 108.800 0.084 0.000 2.402 264 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 264 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 264 G C 1.431 176.417 174.900 0.144 0.000 1.162 264 G CA 1.062 46.248 45.100 0.143 0.000 0.777 264 G HN 0.421 nan 8.290 nan 0.000 0.539 265 T N 1.916 116.515 114.554 0.075 0.000 2.746 265 T HA -0.004 4.346 4.350 -0.000 0.000 0.267 265 T C 2.825 177.577 174.700 0.087 0.000 1.039 265 T CA 1.512 63.660 62.100 0.081 0.000 1.142 265 T CB -0.462 68.413 68.868 0.012 0.000 0.866 265 T HN 0.368 nan 8.240 nan 0.000 0.444 266 A N 0.838 123.647 122.820 -0.018 0.000 1.903 266 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 266 A C 2.083 179.608 177.584 -0.099 0.000 1.191 266 A CA 1.759 53.725 52.037 -0.118 0.000 0.638 266 A CB -1.128 17.711 19.000 -0.268 0.000 0.823 266 A HN 0.555 nan 8.150 nan 0.000 0.451 267 Y N -2.308 118.010 120.300 0.031 0.000 2.373 267 Y HA -0.092 4.458 4.550 0.000 0.000 0.293 267 Y C 2.192 178.104 175.900 0.019 0.000 1.129 267 Y CA 0.649 58.758 58.100 0.014 0.000 1.226 267 Y CB -0.834 37.632 38.460 0.010 0.000 1.000 267 Y HN 0.546 nan 8.280 nan 0.000 0.549 268 Y N 0.034 120.409 120.300 0.125 0.000 2.145 268 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 268 Y C 2.028 177.957 175.900 0.048 0.000 1.145 268 Y CA 1.633 59.776 58.100 0.071 0.000 1.148 268 Y CB -0.513 37.972 38.460 0.043 0.000 0.981 268 Y HN 0.010 nan 8.280 nan 0.000 0.507 269 L N -0.338 121.022 121.223 0.228 0.000 2.017 269 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 269 L C 2.653 179.526 176.870 0.005 0.000 1.073 269 L CA 2.112 57.034 54.840 0.137 0.000 0.745 269 L CB -1.095 41.032 42.059 0.112 0.000 0.894 269 L HN 0.407 nan 8.230 nan 0.000 0.432 270 T N -3.646 110.912 114.554 0.007 0.000 2.904 270 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 270 T C 1.977 176.671 174.700 -0.011 0.000 1.059 270 T CA 1.081 63.184 62.100 0.005 0.000 1.137 270 T CB -0.420 68.460 68.868 0.020 0.000 0.879 270 T HN 0.431 nan 8.240 nan 0.000 0.467 271 S N 1.267 116.945 115.700 -0.037 0.000 2.406 271 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 271 S C 2.195 176.716 174.600 -0.131 0.000 1.020 271 S CA 0.808 58.964 58.200 -0.074 0.000 0.965 271 S CB -0.569 62.585 63.200 -0.076 0.000 0.798 271 S HN 0.405 nan 8.310 nan 0.000 0.488 272 Q N 2.421 122.088 119.800 -0.222 0.000 2.096 272 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 272 Q C 2.137 178.087 176.000 -0.082 0.000 0.982 272 Q CA 2.024 57.716 55.803 -0.185 0.000 0.850 272 Q CB -1.065 27.536 28.738 -0.229 0.000 0.901 272 Q HN 0.667 nan 8.270 nan 0.000 0.422 273 A N -0.341 122.445 122.820 -0.055 0.000 1.969 273 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 273 A C 1.959 179.530 177.584 -0.022 0.000 1.169 273 A CA 1.607 53.631 52.037 -0.023 0.000 0.635 273 A CB -0.435 18.561 19.000 -0.007 0.000 0.810 273 A HN 0.407 nan 8.150 nan 0.000 0.445 274 M N -0.458 119.125 119.600 -0.028 0.000 2.132 274 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 274 M C 2.185 178.469 176.300 -0.026 0.000 1.065 274 M CA 1.216 56.502 55.300 -0.024 0.000 1.122 274 M CB -1.186 31.401 32.600 -0.023 0.000 1.365 274 M HN 0.253 nan 8.290 nan 0.000 0.411 275 V N 0.659 120.552 119.914 -0.036 0.000 2.307 275 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 275 V C 1.994 178.076 176.094 -0.019 0.000 1.045 275 V CA 1.722 64.004 62.300 -0.031 0.000 1.024 275 V CB -0.797 31.001 31.823 -0.042 0.000 0.651 275 V HN 0.331 nan 8.190 nan 0.000 0.449 276 D N 0.109 120.497 120.400 -0.019 0.000 2.104 276 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 276 D C 2.034 178.331 176.300 -0.006 0.000 0.994 276 D CA 1.759 55.754 54.000 -0.008 0.000 0.830 276 D CB -0.573 40.224 40.800 -0.005 0.000 0.959 276 D HN 0.577 nan 8.370 nan 0.000 0.452 277 N N 0.224 118.918 118.700 -0.010 0.000 2.094 277 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 277 N C 1.929 177.437 175.510 -0.004 0.000 1.023 277 N CA 0.560 53.603 53.050 -0.012 0.000 0.857 277 N CB -0.074 38.402 38.487 -0.019 0.000 1.013 277 N HN 0.081 nan 8.380 nan 0.000 0.426 278 L N 0.043 121.264 121.223 -0.003 0.000 2.275 278 L HA -0.037 4.303 4.340 -0.000 0.000 0.215 278 L C 2.285 179.162 176.870 0.011 0.000 1.119 278 L CA 0.686 55.529 54.840 0.005 0.000 0.790 278 L CB -0.250 41.809 42.059 0.000 0.000 0.919 278 L HN 0.264 nan 8.230 nan 0.000 0.443 279 A N -0.438 122.386 122.820 0.007 0.000 2.169 279 A HA 0.137 4.457 4.320 -0.000 0.000 0.212 279 A C 1.097 178.690 177.584 0.015 0.000 1.153 279 A CA 0.064 52.107 52.037 0.010 0.000 0.756 279 A CB -0.281 18.723 19.000 0.007 0.000 0.813 279 A HN 0.225 nan 8.150 nan 0.000 0.471 280 L N -0.197 121.035 121.223 0.015 0.000 2.426 280 L HA 0.167 4.507 4.340 -0.000 0.000 0.271 280 L C 1.694 178.585 176.870 0.034 0.000 1.169 280 L CA -0.613 54.240 54.840 0.021 0.000 0.836 280 L CB 0.458 42.524 42.059 0.012 0.000 1.112 280 L HN 0.345 nan 8.230 nan 0.000 0.465 281 R N 0.937 121.460 120.500 0.038 0.000 2.134 281 R HA -0.221 4.119 4.340 -0.000 0.000 0.248 281 R C 1.123 177.473 176.300 0.084 0.000 1.143 281 R CA 2.084 58.213 56.100 0.050 0.000 0.957 281 R CB -0.163 30.164 30.300 0.045 0.000 0.867 281 R HN 0.700 nan 8.270 nan 0.000 0.441 282 D N -1.088 119.372 120.400 0.100 0.000 2.317 282 D HA -0.030 4.610 4.640 -0.000 0.000 0.211 282 D C 1.735 178.157 176.300 0.203 0.000 0.966 282 D CA 1.021 55.147 54.000 0.209 0.000 0.876 282 D CB -0.272 40.599 40.800 0.119 0.000 0.927 282 D HN 0.402 nan 8.370 nan 0.000 0.519 283 G N 0.550 109.407 108.800 0.096 0.000 2.404 283 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 283 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 283 G C 1.568 176.529 174.900 0.101 0.000 1.174 283 G CA 0.378 45.525 45.100 0.079 0.000 0.780 283 G HN 0.143 nan 8.290 nan 0.000 0.537 284 Q N 0.088 119.938 119.800 0.083 0.000 2.172 284 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 284 Q C 2.375 178.423 176.000 0.080 0.000 0.964 284 Q CA 1.350 57.195 55.803 0.070 0.000 0.855 284 Q CB -0.199 28.567 28.738 0.047 0.000 0.918 284 Q HN 0.594 nan 8.270 nan 0.000 0.444 285 E N 0.445 120.705 120.200 0.100 0.000 2.051 285 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 285 E C 1.959 178.590 176.600 0.052 0.000 0.991 285 E CA 1.709 58.144 56.400 0.057 0.000 0.799 285 E CB -0.790 28.939 29.700 0.050 0.000 0.748 285 E HN 0.317 nan 8.360 nan 0.000 0.449 286 G N 0.744 109.671 108.800 0.212 0.000 2.442 286 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 286 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 286 G C 1.742 176.750 174.900 0.180 0.000 1.141 286 G CA 1.089 46.348 45.100 0.266 0.000 0.763 286 G HN 0.350 nan 8.290 nan 0.000 0.554 287 I N 0.422 121.078 120.570 0.142 0.000 2.286 287 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 287 I C 2.946 179.157 176.117 0.157 0.000 1.104 287 I CA 1.263 62.643 61.300 0.133 0.000 1.397 287 I CB -0.486 37.563 38.000 0.082 0.000 1.072 287 I HN 0.080 nan 8.210 nan 0.000 0.417 288 T N 0.960 115.570 114.554 0.094 0.000 2.746 288 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 288 T C 2.052 176.777 174.700 0.042 0.000 1.039 288 T CA 1.516 63.651 62.100 0.058 0.000 1.142 288 T CB -0.260 68.623 68.868 0.026 0.000 0.866 288 T HN 0.458 nan 8.240 nan 0.000 0.444 289 A N 0.750 123.587 122.820 0.028 0.000 1.933 289 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 289 A C 2.006 179.613 177.584 0.038 0.000 1.175 289 A CA 1.294 53.324 52.037 -0.012 0.000 0.628 289 A CB -0.891 18.059 19.000 -0.082 0.000 0.814 289 A HN 0.521 nan 8.150 nan 0.000 0.444 290 F N 0.417 120.352 119.950 -0.024 0.000 2.146 290 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 290 F C 1.826 177.621 175.800 -0.008 0.000 1.096 290 F CA 1.554 59.549 58.000 -0.008 0.000 1.275 290 F CB -0.143 38.865 39.000 0.014 0.000 1.008 290 F HN 0.127 nan 8.300 nan 0.000 0.480 291 L N -0.270 120.997 121.223 0.073 0.000 2.109 291 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 291 L C 2.025 178.837 176.870 -0.096 0.000 1.086 291 L CA 1.142 55.971 54.840 -0.018 0.000 0.760 291 L CB -0.663 41.449 42.059 0.088 0.000 0.910 291 L HN 0.163 nan 8.230 nan 0.000 0.437 292 Q N 0.168 119.927 119.800 -0.068 0.000 2.403 292 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 292 Q C -0.249 175.689 176.000 -0.103 0.000 0.932 292 Q CA -0.072 55.688 55.803 -0.072 0.000 0.945 292 Q CB 0.330 29.041 28.738 -0.045 0.000 1.045 292 Q HN 0.235 nan 8.270 nan 0.000 0.511 293 K N 1.132 121.436 120.400 -0.159 0.000 3.244 293 K HA -0.226 4.094 4.320 -0.000 0.000 0.270 293 K C -0.542 175.992 176.600 -0.110 0.000 1.016 293 K CA 0.647 56.832 56.287 -0.171 0.000 0.754 293 K CB -1.297 31.106 32.500 -0.162 0.000 1.326 293 K HN 0.398 nan 8.250 nan 0.000 0.465 294 R N -1.204 119.239 120.500 -0.094 0.000 2.831 294 R HA 0.459 4.799 4.340 -0.000 0.000 0.266 294 R C -1.012 175.236 176.300 -0.086 0.000 1.051 294 R CA -1.422 54.629 56.100 -0.081 0.000 0.943 294 R CB 0.956 31.210 30.300 -0.077 0.000 1.228 294 R HN -0.149 nan 8.270 nan 0.000 0.467 295 K N 1.549 121.889 120.400 -0.099 0.000 2.326 295 K HA 0.245 4.565 4.320 -0.000 0.000 0.275 295 K C -2.113 174.344 176.600 -0.238 0.000 1.018 295 K CA -1.510 54.695 56.287 -0.137 0.000 0.962 295 K CB 0.781 33.210 32.500 -0.117 0.000 0.953 295 K HN 0.465 nan 8.250 nan 0.000 0.475 296 P HA 0.157 nan 4.420 nan 0.000 0.282 296 P C -0.687 176.103 177.300 -0.851 0.000 1.249 296 P CA -0.505 62.188 63.100 -0.678 0.000 0.806 296 P CB 0.913 31.949 31.700 -1.106 0.000 0.984 297 V N 2.946 122.447 119.914 -0.689 0.000 2.357 297 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 297 V C -0.352 175.532 176.094 -0.350 0.000 1.015 297 V CA -0.514 61.515 62.300 -0.452 0.000 0.827 297 V CB 0.318 32.010 31.823 -0.218 0.000 1.018 297 V HN 0.544 nan 8.190 nan 0.000 0.432 298 W N 2.799 124.023 121.300 -0.127 0.000 2.261 298 W HA 0.424 5.084 4.660 -0.000 0.000 0.323 298 W C 1.269 177.561 176.519 -0.378 0.000 1.243 298 W CA -0.453 56.709 57.345 -0.305 0.000 1.210 298 W CB 0.886 30.062 29.460 -0.474 0.000 1.149 298 W HN 0.509 nan 8.180 nan 0.000 0.562 299 S N 0.153 115.787 115.700 -0.111 0.000 2.438 299 S HA 0.061 4.531 4.470 -0.000 0.000 0.220 299 S C -0.270 174.333 174.600 0.006 0.000 1.045 299 S CA 0.346 58.527 58.200 -0.032 0.000 0.940 299 S CB -0.300 62.915 63.200 0.025 0.000 0.863 299 S HN 0.585 nan 8.310 nan 0.000 0.539 300 H N 0.000 119.137 119.070 0.111 0.000 2.539 300 H HA 0.000 4.556 4.556 0.000 0.000 0.296 300 H CA 0.000 56.083 56.048 0.058 0.000 1.023 300 H CB 0.000 29.794 29.762 0.053 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496