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 2dg5_1_A DATA FIRST_RESID 37 DATA SEQUENCE EEDVFHPVRA KQGXVASVDA TATQVGVDIL KEGGNAVDAA VAVGYALAVT DATA SEQUENCE HPQAGNLGGG GFXLIRSKNG NTTAIDFREX APAKATRDXF LDDQGNPDSK DATA SEQUENCE KSLTSHLASG TPGTVAGFSL ALDKYGTXPL NKVVQPAFKL ARDGFIVNDA DATA SEQUENCE LADDLKTYGS EVLPNHENSK AIFWKEGEPL KKGDTLVQAN LAKSLEXIAE DATA SEQUENCE NGPDEFYKGT IAEQIAQEXQ KNGGLITKED LAAYKAVERT PISGDYRGYQ DATA SEQUENCE VYSXPPPSSG GIHIVQILNI LENFDXKKYG FGSADAXQIX AEAEKYAYAD DATA SEQUENCE RSEYLGDPDF VKVPWQALTN KAYAKSIADQ IDINKAKPSS EIRPGKLAPY DATA SEQUENCE E 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.630 176.600 0.050 0.000 1.382 37 E CA 0.000 56.444 56.400 0.073 0.000 0.976 37 E CB 0.000 29.721 29.700 0.034 0.000 0.812 38 E N 1.273 121.490 120.200 0.028 0.000 2.482 38 E HA -0.020 4.333 4.350 0.006 0.000 0.196 38 E C -0.470 176.110 176.600 -0.034 0.000 1.047 38 E CA 0.531 56.931 56.400 -0.000 0.000 0.869 38 E CB -0.013 29.689 29.700 0.002 0.000 0.836 38 E HN 0.094 nan 8.360 nan 0.000 0.520 39 D N 0.884 121.257 120.400 -0.045 0.000 2.256 39 D HA 0.114 4.757 4.640 0.006 0.000 0.250 39 D C 0.945 177.039 176.300 -0.344 0.000 1.093 39 D CA -0.350 53.543 54.000 -0.180 0.000 0.882 39 D CB 2.362 43.022 40.800 -0.235 0.000 1.185 39 D HN -0.200 nan 8.370 nan 0.000 0.437 40 V N 1.557 121.236 119.914 -0.391 0.000 2.825 40 V HA 0.064 4.187 4.120 0.006 0.000 0.246 40 V C 0.223 175.789 176.094 -0.880 0.000 1.068 40 V CA 0.747 62.694 62.300 -0.588 0.000 1.088 40 V CB -0.147 31.280 31.823 -0.661 0.000 0.733 40 V HN 0.355 nan 8.190 nan 0.000 0.468 41 F N -0.281 119.453 119.950 -0.359 0.000 2.444 41 F HA 0.590 5.121 4.527 0.006 0.000 0.342 41 F C -0.017 175.542 175.800 -0.402 0.000 1.121 41 F CA -0.885 56.942 58.000 -0.289 0.000 0.997 41 F CB 0.891 39.796 39.000 -0.158 0.000 1.130 41 F HN 0.070 nan 8.300 nan 0.000 0.454 42 H N 2.517 121.669 119.070 0.137 0.000 2.489 42 H HA 0.466 5.025 4.556 0.006 0.000 0.343 42 H C -1.998 173.372 175.328 0.070 0.000 1.086 42 H CA -1.677 54.416 56.048 0.075 0.000 1.198 42 H CB 0.895 30.678 29.762 0.034 0.000 1.490 42 H HN 0.424 nan 8.280 nan 0.000 0.504 43 P HA 0.137 nan 4.420 nan 0.000 0.276 43 P C -0.377 176.974 177.300 0.086 0.000 1.244 43 P CA -0.574 62.584 63.100 0.097 0.000 0.801 43 P CB 1.205 32.945 31.700 0.066 0.000 1.006 44 V N 2.318 122.266 119.914 0.057 0.000 2.686 44 V HA 0.199 4.323 4.120 0.006 0.000 0.295 44 V C 1.027 177.141 176.094 0.033 0.000 1.055 44 V CA -0.106 62.218 62.300 0.041 0.000 1.050 44 V CB 0.199 32.039 31.823 0.028 0.000 0.984 44 V HN 0.526 nan 8.190 nan 0.000 0.482 45 R N 2.316 122.831 120.500 0.025 0.000 2.740 45 R HA 0.864 5.207 4.340 0.006 0.000 0.282 45 R C -0.841 175.467 176.300 0.013 0.000 0.969 45 R CA -0.544 55.568 56.100 0.020 0.000 0.918 45 R CB 2.194 32.506 30.300 0.020 0.000 1.175 45 R HN 0.826 nan 8.270 nan 0.000 0.464 46 A N 1.282 124.109 122.820 0.012 0.000 2.594 46 A HA 0.372 4.696 4.320 0.006 0.000 0.295 46 A C -0.456 177.133 177.584 0.009 0.000 1.071 46 A CA -0.777 51.265 52.037 0.009 0.000 0.685 46 A CB 1.753 20.758 19.000 0.007 0.000 1.285 46 A HN 0.769 nan 8.150 nan 0.000 0.405 47 K N -0.085 120.318 120.400 0.006 0.000 2.334 47 K HA 0.063 4.386 4.320 0.006 0.000 0.195 47 K C 1.258 177.861 176.600 0.006 0.000 1.045 47 K CA 0.883 57.174 56.287 0.006 0.000 1.004 47 K CB 0.467 32.970 32.500 0.005 0.000 0.837 47 K HN 0.758 nan 8.250 nan 0.000 0.510 48 Q N -0.355 119.448 119.800 0.004 0.000 2.627 48 Q HA 0.170 4.514 4.340 0.006 0.000 0.201 48 Q C 0.908 176.910 176.000 0.003 0.000 0.912 48 Q CA 0.233 56.038 55.803 0.003 0.000 0.877 48 Q CB 0.604 29.343 28.738 0.002 0.000 1.125 48 Q HN 0.141 nan 8.270 nan 0.000 0.637 52 A N 2.983 125.797 122.820 -0.010 0.000 2.335 52 A HA 1.020 5.344 4.320 0.006 0.000 0.304 52 A C -0.244 177.327 177.584 -0.020 0.000 1.118 52 A CA 0.146 52.176 52.037 -0.013 0.000 0.757 52 A CB 1.707 20.702 19.000 -0.008 0.000 1.188 52 A HN 1.751 nan 8.150 nan 0.000 0.460 53 S N 0.852 116.532 115.700 -0.034 0.000 2.638 53 S HA 0.452 4.926 4.470 0.006 0.000 0.274 53 S C 0.216 174.766 174.600 -0.083 0.000 1.157 53 S CA 0.133 58.301 58.200 -0.054 0.000 0.826 53 S CB 1.152 64.318 63.200 -0.056 0.000 1.139 53 S HN 1.424 nan 8.310 nan 0.000 0.474 54 V N 0.585 120.416 119.914 -0.139 0.000 3.305 54 V HA 0.176 4.299 4.120 0.006 0.000 0.269 54 V C -0.024 175.945 176.094 -0.208 0.000 1.157 54 V CA 1.946 64.128 62.300 -0.196 0.000 1.157 54 V CB -1.060 30.556 31.823 -0.344 0.000 0.772 54 V HN 0.890 nan 8.190 nan 0.000 0.498 55 D N -1.851 118.446 120.400 -0.171 0.000 2.757 55 D HA 0.577 5.221 4.640 0.006 0.000 0.249 55 D C 0.813 177.066 176.300 -0.077 0.000 1.168 55 D CA 0.332 54.258 54.000 -0.124 0.000 0.870 55 D CB 1.999 42.712 40.800 -0.144 0.000 1.411 55 D HN 0.044 nan 8.370 nan 0.000 0.525 56 A N 2.561 125.351 122.820 -0.050 0.000 1.892 56 A HA -0.190 4.134 4.320 0.006 0.000 0.218 56 A C 1.970 179.530 177.584 -0.041 0.000 1.188 56 A CA 2.195 54.212 52.037 -0.034 0.000 0.631 56 A CB -0.940 18.052 19.000 -0.014 0.000 0.822 56 A HN 0.659 nan 8.150 nan 0.000 0.447 57 T N 0.212 114.730 114.554 -0.060 0.000 2.684 57 T HA -0.051 4.303 4.350 0.006 0.000 0.267 57 T C 2.211 176.870 174.700 -0.068 0.000 1.036 57 T CA 1.785 63.842 62.100 -0.071 0.000 1.148 57 T CB -0.502 68.287 68.868 -0.132 0.000 0.863 57 T HN 0.634 nan 8.240 nan 0.000 0.436 58 A N 1.073 123.845 122.820 -0.080 0.000 1.933 58 A HA -0.114 4.210 4.320 0.006 0.000 0.218 58 A C 2.562 180.121 177.584 -0.042 0.000 1.175 58 A CA 2.023 54.025 52.037 -0.058 0.000 0.628 58 A CB -1.208 17.756 19.000 -0.060 0.000 0.814 58 A HN 0.461 nan 8.150 nan 0.000 0.444 59 T N 0.184 114.712 114.554 -0.043 0.000 2.746 59 T HA -0.176 4.178 4.350 0.006 0.000 0.267 59 T C 2.043 176.729 174.700 -0.023 0.000 1.039 59 T CA 1.807 63.889 62.100 -0.031 0.000 1.142 59 T CB -0.272 68.578 68.868 -0.029 0.000 0.866 59 T HN 0.654 nan 8.240 nan 0.000 0.444 60 Q N 0.205 119.992 119.800 -0.023 0.000 2.170 60 Q HA -0.042 4.301 4.340 0.006 0.000 0.203 60 Q C 2.504 178.496 176.000 -0.014 0.000 0.976 60 Q CA 0.925 56.718 55.803 -0.015 0.000 0.858 60 Q CB -0.318 28.412 28.738 -0.013 0.000 0.907 60 Q HN 0.335 nan 8.270 nan 0.000 0.433 61 V N 0.567 120.470 119.914 -0.018 0.000 2.295 61 V HA -0.211 3.913 4.120 0.006 0.000 0.246 61 V C 2.226 178.311 176.094 -0.014 0.000 1.049 61 V CA 2.059 64.351 62.300 -0.013 0.000 1.024 61 V CB -1.093 30.723 31.823 -0.012 0.000 0.648 61 V HN 0.541 nan 8.190 nan 0.000 0.447 62 G N -0.428 108.360 108.800 -0.019 0.000 2.418 62 G HA2 -0.198 3.765 3.960 0.006 0.000 0.217 62 G HA3 -0.198 3.765 3.960 0.006 0.000 0.217 62 G C 1.682 176.572 174.900 -0.016 0.000 1.158 62 G CA 1.176 46.263 45.100 -0.022 0.000 0.771 62 G HN 0.374 nan 8.290 nan 0.000 0.545 63 V N 1.402 121.308 119.914 -0.013 0.000 2.343 63 V HA -0.155 3.969 4.120 0.006 0.000 0.247 63 V C 2.556 178.646 176.094 -0.008 0.000 1.051 63 V CA 2.147 64.442 62.300 -0.009 0.000 1.036 63 V CB -0.387 31.432 31.823 -0.007 0.000 0.654 63 V HN 0.273 nan 8.190 nan 0.000 0.451 64 D N -0.052 120.344 120.400 -0.007 0.000 2.144 64 D HA -0.119 4.524 4.640 0.006 0.000 0.199 64 D C 2.121 178.418 176.300 -0.006 0.000 0.984 64 D CA 1.053 55.050 54.000 -0.005 0.000 0.834 64 D CB -0.153 40.645 40.800 -0.003 0.000 0.955 64 D HN 0.266 nan 8.370 nan 0.000 0.465 65 I N 0.812 121.376 120.570 -0.010 0.000 2.226 65 I HA -0.198 3.976 4.170 0.006 0.000 0.245 65 I C 2.485 178.595 176.117 -0.010 0.000 1.100 65 I CA 0.746 62.039 61.300 -0.012 0.000 1.374 65 I CB -0.842 37.146 38.000 -0.019 0.000 1.057 65 I HN 0.072 nan 8.210 nan 0.000 0.413 66 L N 0.315 121.532 121.223 -0.010 0.000 2.017 66 L HA -0.217 4.127 4.340 0.006 0.000 0.208 66 L C 2.515 179.382 176.870 -0.005 0.000 1.073 66 L CA 1.421 56.256 54.840 -0.007 0.000 0.745 66 L CB -0.613 41.442 42.059 -0.007 0.000 0.894 66 L HN 0.187 nan 8.230 nan 0.000 0.432 67 K N 0.139 120.537 120.400 -0.004 0.000 2.209 67 K HA -0.184 4.140 4.320 0.006 0.000 0.204 67 K C 1.768 178.367 176.600 -0.002 0.000 1.048 67 K CA 1.241 57.526 56.287 -0.003 0.000 0.940 67 K CB -0.074 32.425 32.500 -0.002 0.000 0.729 67 K HN 0.402 nan 8.250 nan 0.000 0.451 68 E N -0.757 119.441 120.200 -0.004 0.000 2.482 68 E HA -0.030 4.323 4.350 0.006 0.000 0.196 68 E C 0.910 177.508 176.600 -0.004 0.000 1.047 68 E CA 0.435 56.833 56.400 -0.004 0.000 0.869 68 E CB 0.361 30.058 29.700 -0.005 0.000 0.836 68 E HN 0.513 nan 8.360 nan 0.000 0.520 69 G N 0.696 109.494 108.800 -0.004 0.000 2.192 69 G HA2 -0.192 3.771 3.960 0.006 0.000 0.193 69 G HA3 -0.192 3.771 3.960 0.006 0.000 0.193 69 G C 0.479 175.377 174.900 -0.003 0.000 0.999 69 G CA -0.411 44.687 45.100 -0.003 0.000 0.659 69 G HN 0.458 nan 8.290 nan 0.000 0.503 70 G N 0.461 109.258 108.800 -0.006 0.000 2.527 70 G HA2 0.520 4.483 3.960 0.006 0.000 0.248 70 G HA3 0.520 4.483 3.960 0.006 0.000 0.248 70 G C 0.435 175.332 174.900 -0.004 0.000 1.231 70 G CA 0.496 45.592 45.100 -0.006 0.000 0.838 70 G HN 0.910 nan 8.290 nan 0.000 0.570 71 N N -0.142 118.559 118.700 0.001 0.000 2.431 71 N HA 0.425 5.169 4.740 0.006 0.000 0.289 71 N C 1.485 176.994 175.510 -0.002 0.000 1.277 71 N CA 0.055 53.107 53.050 0.003 0.000 0.972 71 N CB 0.394 38.890 38.487 0.014 0.000 1.143 71 N HN 0.439 nan 8.380 nan 0.000 0.578 72 A N -0.306 122.513 122.820 -0.002 0.000 1.908 72 A HA -0.100 4.224 4.320 0.006 0.000 0.218 72 A C 2.145 179.722 177.584 -0.012 0.000 1.181 72 A CA 1.962 53.994 52.037 -0.009 0.000 0.627 72 A CB -1.192 17.801 19.000 -0.012 0.000 0.818 72 A HN 0.430 nan 8.150 nan 0.000 0.445 73 V N 0.566 120.481 119.914 0.001 0.000 2.358 73 V HA -0.229 3.894 4.120 0.006 0.000 0.246 73 V C 2.176 178.257 176.094 -0.022 0.000 1.047 73 V CA 2.180 64.484 62.300 0.006 0.000 1.035 73 V CB -0.791 31.069 31.823 0.061 0.000 0.658 73 V HN 0.516 nan 8.190 nan 0.000 0.452 74 D N 0.681 121.073 120.400 -0.013 0.000 2.104 74 D HA -0.166 4.477 4.640 0.006 0.000 0.194 74 D C 2.242 178.511 176.300 -0.052 0.000 0.994 74 D CA 1.828 55.810 54.000 -0.029 0.000 0.830 74 D CB -0.299 40.491 40.800 -0.018 0.000 0.959 74 D HN 0.452 nan 8.370 nan 0.000 0.452 75 A N 1.142 123.936 122.820 -0.042 0.000 1.902 75 A HA -0.027 4.297 4.320 0.006 0.000 0.217 75 A C 2.338 179.877 177.584 -0.075 0.000 1.181 75 A CA 2.173 54.182 52.037 -0.047 0.000 0.623 75 A CB -0.653 18.329 19.000 -0.030 0.000 0.818 75 A HN 0.241 nan 8.150 nan 0.000 0.443 76 A N -0.579 122.190 122.820 -0.084 0.000 1.933 76 A HA -0.007 4.317 4.320 0.006 0.000 0.218 76 A C 2.209 179.622 177.584 -0.284 0.000 1.175 76 A CA 1.827 53.792 52.037 -0.120 0.000 0.628 76 A CB -0.831 18.126 19.000 -0.072 0.000 0.814 76 A HN 0.388 nan 8.150 nan 0.000 0.444 77 V N -0.328 119.389 119.914 -0.328 0.000 2.453 77 V HA -0.182 3.942 4.120 0.006 0.000 0.247 77 V C 3.022 178.944 176.094 -0.286 0.000 1.048 77 V CA 1.716 63.675 62.300 -0.569 0.000 1.049 77 V CB -1.119 30.523 31.823 -0.302 0.000 0.672 77 V HN 0.607 nan 8.190 nan 0.000 0.457 78 A N -0.126 122.619 122.820 -0.126 0.000 1.902 78 A HA -0.154 4.169 4.320 0.006 0.000 0.217 78 A C 2.386 179.961 177.584 -0.016 0.000 1.181 78 A CA 2.038 54.056 52.037 -0.031 0.000 0.623 78 A CB -0.645 18.334 19.000 -0.036 0.000 0.818 78 A HN 0.332 nan 8.150 nan 0.000 0.443 79 V N -0.103 119.770 119.914 -0.068 0.000 2.343 79 V HA -0.168 3.956 4.120 0.006 0.000 0.247 79 V C 2.807 178.884 176.094 -0.028 0.000 1.051 79 V CA 1.899 64.173 62.300 -0.043 0.000 1.036 79 V CB -1.398 30.397 31.823 -0.048 0.000 0.654 79 V HN 0.615 nan 8.190 nan 0.000 0.451 80 G N -1.657 107.064 108.800 -0.132 0.000 2.418 80 G HA2 -0.278 3.685 3.960 0.006 0.000 0.217 80 G HA3 -0.278 3.685 3.960 0.006 0.000 0.217 80 G C 1.498 176.442 174.900 0.074 0.000 1.158 80 G CA 0.887 45.967 45.100 -0.034 0.000 0.771 80 G HN 0.524 nan 8.290 nan 0.000 0.545 81 Y N 1.031 121.342 120.300 0.019 0.000 2.263 81 Y HA 0.123 4.676 4.550 0.005 0.000 0.292 81 Y C 3.118 179.060 175.900 0.070 0.000 1.130 81 Y CA 0.852 59.007 58.100 0.092 0.000 1.179 81 Y CB -0.060 38.430 38.460 0.049 0.000 0.998 81 Y HN 0.264 nan 8.280 nan 0.000 0.532 82 A N 0.000 122.922 122.820 0.169 0.000 1.902 82 A HA -0.164 4.160 4.320 0.006 0.000 0.217 82 A C 2.143 179.758 177.584 0.052 0.000 1.181 82 A CA 1.489 53.577 52.037 0.084 0.000 0.623 82 A CB -1.065 17.951 19.000 0.026 0.000 0.818 82 A HN 0.475 nan 8.150 nan 0.000 0.443 83 L N -0.729 120.530 121.223 0.061 0.000 2.191 83 L HA -0.169 4.174 4.340 0.006 0.000 0.212 83 L C 2.891 179.833 176.870 0.119 0.000 1.103 83 L CA 0.787 55.675 54.840 0.080 0.000 0.769 83 L CB -0.422 41.692 42.059 0.091 0.000 0.908 83 L HN 0.443 nan 8.230 nan 0.000 0.438 84 A N -0.842 122.047 122.820 0.113 0.000 2.172 84 A HA -0.050 4.273 4.320 0.006 0.000 0.216 84 A C 2.118 179.794 177.584 0.153 0.000 1.154 84 A CA 1.312 53.416 52.037 0.112 0.000 0.701 84 A CB -0.258 18.790 19.000 0.079 0.000 0.789 84 A HN 0.254 nan 8.150 nan 0.000 0.465 85 V N -1.121 118.883 119.914 0.149 0.000 2.806 85 V HA -0.064 4.059 4.120 0.006 0.000 0.239 85 V C 2.601 178.799 176.094 0.174 0.000 1.113 85 V CA 1.829 64.244 62.300 0.191 0.000 1.137 85 V CB -0.391 31.530 31.823 0.163 0.000 0.865 85 V HN 0.690 nan 8.190 nan 0.000 0.482 86 T N -2.935 111.568 114.554 -0.084 0.000 3.081 86 T HA -0.028 4.326 4.350 0.006 0.000 0.255 86 T C 0.912 175.630 174.700 0.030 0.000 1.113 86 T CA 0.816 62.673 62.100 -0.403 0.000 1.082 86 T CB -0.234 68.272 68.868 -0.605 0.000 0.939 86 T HN 0.549 nan 8.240 nan 0.000 0.506 87 H N 1.542 120.618 119.070 0.009 0.000 2.439 87 H HA 0.279 4.838 4.556 0.006 0.000 0.230 87 H C -2.090 173.273 175.328 0.059 0.000 1.420 87 H CA -1.787 54.285 56.048 0.041 0.000 1.305 87 H CB 1.594 31.362 29.762 0.009 0.000 1.667 87 H HN 0.130 nan 8.280 nan 0.000 0.515 88 P HA -0.175 nan 4.420 nan 0.000 0.223 88 P C 0.962 178.137 177.300 -0.207 0.000 1.144 88 P CA 0.867 63.943 63.100 -0.039 0.000 0.783 88 P CB 0.455 32.171 31.700 0.027 0.000 0.771 89 Q N -0.009 119.565 119.800 -0.378 0.000 2.135 89 Q HA -0.060 4.283 4.340 0.006 0.000 0.204 89 Q C 2.100 177.920 176.000 -0.300 0.000 0.981 89 Q CA 2.493 58.059 55.803 -0.394 0.000 0.856 89 Q CB -0.556 27.854 28.738 -0.545 0.000 0.902 89 Q HN 0.352 nan 8.270 nan 0.000 0.425 90 A N -0.971 121.679 122.820 -0.283 0.000 1.999 90 A HA 0.399 4.722 4.320 0.006 0.000 0.190 90 A C 1.098 178.714 177.584 0.052 0.000 1.737 90 A CA 0.203 52.209 52.037 -0.052 0.000 1.257 90 A CB -0.376 18.658 19.000 0.058 0.000 1.401 90 A HN 0.283 nan 8.150 nan 0.000 0.430 91 G N 1.053 109.938 108.800 0.142 0.000 2.491 91 G HA2 0.407 4.371 3.960 0.006 0.000 0.238 91 G HA3 0.407 4.371 3.960 0.006 0.000 0.238 91 G C -0.315 174.622 174.900 0.061 0.000 1.277 91 G CA 0.669 45.853 45.100 0.141 0.000 0.851 91 G HN 1.114 nan 8.290 nan 0.000 0.573 92 N N -0.739 117.979 118.700 0.030 0.000 3.185 92 N HA 0.288 5.032 4.740 0.006 0.000 0.238 92 N C -0.198 175.252 175.510 -0.100 0.000 1.451 92 N CA -0.918 52.123 53.050 -0.015 0.000 0.888 92 N CB 0.823 39.290 38.487 -0.033 0.000 1.413 92 N HN 0.233 nan 8.380 nan 0.000 0.511 93 L N -1.271 119.902 121.223 -0.084 0.000 2.840 93 L HA 0.456 4.799 4.340 0.006 0.000 0.249 93 L C 1.376 178.165 176.870 -0.135 0.000 1.119 93 L CA 0.375 55.104 54.840 -0.184 0.000 0.930 93 L CB 0.576 42.623 42.059 -0.020 0.000 1.295 93 L HN 0.904 nan 8.230 nan 0.000 0.534 94 G N -0.011 108.784 108.800 -0.009 0.000 3.434 94 G HA2 0.415 4.379 3.960 0.006 0.000 0.258 94 G HA3 0.415 4.379 3.960 0.006 0.000 0.258 94 G C 0.422 175.309 174.900 -0.022 0.000 1.128 94 G CA 0.522 45.651 45.100 0.048 0.000 0.792 94 G HN 0.337 nan 8.290 nan 0.000 0.539 95 G N -0.969 107.782 108.800 -0.081 0.000 3.264 95 G HA2 0.725 4.689 3.960 0.006 0.000 0.168 95 G HA3 0.725 4.689 3.960 0.006 0.000 0.168 95 G C -0.198 174.634 174.900 -0.114 0.000 1.145 95 G CA -0.131 44.920 45.100 -0.083 0.000 0.855 95 G HN 0.707 nan 8.290 nan 0.000 0.629 96 G N -2.873 105.864 108.800 -0.105 0.000 2.606 96 G HA2 0.749 4.713 3.960 0.006 0.000 0.300 96 G HA3 0.749 4.713 3.960 0.006 0.000 0.300 96 G C -0.538 174.191 174.900 -0.285 0.000 1.360 96 G CA 0.372 45.396 45.100 -0.126 0.000 0.783 96 G HN 1.826 nan 8.290 nan 0.000 0.484 97 G N -1.950 106.319 108.800 -0.886 0.000 2.348 97 G HA2 0.632 4.596 3.960 0.006 0.000 0.296 97 G HA3 0.632 4.596 3.960 0.006 0.000 0.296 97 G C -1.900 171.678 174.900 -2.203 0.000 1.258 97 G CA -0.553 43.827 45.100 -1.200 0.000 0.868 97 G HN 0.763 nan 8.290 nan 0.000 0.488 101 I N 4.396 124.916 120.570 -0.083 0.000 2.436 101 I HA 0.609 4.783 4.170 0.006 0.000 0.289 101 I C -0.424 175.570 176.117 -0.204 0.000 1.010 101 I CA -0.645 60.558 61.300 -0.162 0.000 1.098 101 I CB 1.990 39.803 38.000 -0.313 0.000 1.266 101 I HN 0.625 nan 8.210 nan 0.000 0.434 102 R N 4.435 124.834 120.500 -0.169 0.000 2.473 102 R HA 0.477 4.821 4.340 0.006 0.000 0.303 102 R C -0.944 175.276 176.300 -0.133 0.000 1.002 102 R CA -0.291 55.702 56.100 -0.179 0.000 0.884 102 R CB 1.582 31.776 30.300 -0.175 0.000 1.173 102 R HN 0.707 nan 8.270 nan 0.000 0.464 103 S N 2.656 118.277 115.700 -0.131 0.000 2.593 103 S HA 0.022 4.495 4.470 0.006 0.000 0.269 103 S C 1.079 175.647 174.600 -0.054 0.000 1.334 103 S CA -0.554 57.601 58.200 -0.075 0.000 1.015 103 S CB 1.186 64.358 63.200 -0.047 0.000 0.912 103 S HN 0.709 nan 8.310 nan 0.000 0.541 104 K N 1.595 121.977 120.400 -0.029 0.000 2.281 104 K HA -0.197 4.127 4.320 0.006 0.000 0.203 104 K C 0.985 177.574 176.600 -0.019 0.000 1.046 104 K CA 1.926 58.200 56.287 -0.020 0.000 0.938 104 K CB -0.673 31.822 32.500 -0.009 0.000 0.737 104 K HN 0.774 nan 8.250 nan 0.000 0.458 105 N N -0.385 118.304 118.700 -0.018 0.000 2.383 105 N HA 0.065 4.809 4.740 0.006 0.000 0.192 105 N C 0.976 176.470 175.510 -0.025 0.000 1.141 105 N CA 0.190 53.232 53.050 -0.014 0.000 0.851 105 N CB 0.575 39.060 38.487 -0.003 0.000 0.976 105 N HN 0.346 nan 8.380 nan 0.000 0.465 106 G N 1.008 109.779 108.800 -0.048 0.000 2.234 106 G HA2 -0.328 3.636 3.960 0.006 0.000 0.235 106 G HA3 -0.328 3.636 3.960 0.006 0.000 0.235 106 G C -0.086 174.748 174.900 -0.111 0.000 0.997 106 G CA -0.028 45.028 45.100 -0.073 0.000 0.623 106 G HN 0.569 nan 8.290 nan 0.000 0.514 107 N N 1.704 120.354 118.700 -0.084 0.000 2.434 107 N HA 0.423 5.167 4.740 0.006 0.000 0.268 107 N C -0.159 175.250 175.510 -0.168 0.000 1.256 107 N CA 1.239 54.234 53.050 -0.091 0.000 0.914 107 N CB 0.400 38.865 38.487 -0.036 0.000 1.088 107 N HN 0.232 nan 8.380 nan 0.000 0.478 108 T N 2.550 116.977 114.554 -0.211 0.000 2.792 108 T HA 0.469 4.822 4.350 0.006 0.000 0.280 108 T C -0.273 174.322 174.700 -0.175 0.000 0.990 108 T CA -0.605 61.326 62.100 -0.281 0.000 0.960 108 T CB 1.471 69.997 68.868 -0.570 0.000 0.939 108 T HN 0.486 nan 8.240 nan 0.000 0.439 109 T N 1.099 115.554 114.554 -0.164 0.000 2.864 109 T HA 0.755 5.108 4.350 0.006 0.000 0.299 109 T C -1.646 173.026 174.700 -0.046 0.000 1.166 109 T CA -0.524 61.524 62.100 -0.087 0.000 1.007 109 T CB 1.386 70.206 68.868 -0.080 0.000 1.219 109 T HN 0.786 nan 8.240 nan 0.000 0.506 110 A N 2.944 125.774 122.820 0.016 0.000 2.355 110 A HA 0.784 5.107 4.320 0.006 0.000 0.317 110 A C -1.036 176.627 177.584 0.130 0.000 1.094 110 A CA -0.665 51.412 52.037 0.067 0.000 0.764 110 A CB 0.790 19.820 19.000 0.050 0.000 1.230 110 A HN 0.661 nan 8.150 nan 0.000 0.448 111 I N 2.624 123.316 120.570 0.202 0.000 2.355 111 I HA 0.254 4.427 4.170 0.006 0.000 0.288 111 I C -0.718 175.575 176.117 0.294 0.000 0.999 111 I CA -0.390 61.070 61.300 0.266 0.000 1.163 111 I CB 1.390 39.596 38.000 0.344 0.000 1.316 111 I HN 0.711 nan 8.210 nan 0.000 0.454 112 D N 7.510 128.040 120.400 0.217 0.000 2.396 112 D HA 0.252 4.896 4.640 0.006 0.000 0.225 112 D C -0.352 175.968 176.300 0.032 0.000 1.121 112 D CA -0.396 53.650 54.000 0.078 0.000 0.853 112 D CB 0.289 41.185 40.800 0.160 0.000 1.043 112 D HN 0.342 nan 8.370 nan 0.000 0.500 113 F N 2.052 121.854 119.950 -0.247 0.000 2.831 113 F HA 0.481 5.011 4.527 0.005 0.000 0.355 113 F C 0.117 175.785 175.800 -0.220 0.000 1.341 113 F CA -1.370 56.559 58.000 -0.118 0.000 1.201 113 F CB -0.102 38.821 39.000 -0.128 0.000 1.058 113 F HN 0.021 nan 8.300 nan 0.000 0.514 114 R N 1.809 122.094 120.500 -0.358 0.000 2.490 114 R HA 0.302 4.645 4.340 0.006 0.000 0.280 114 R C 0.105 176.426 176.300 0.035 0.000 1.077 114 R CA -0.096 55.800 56.100 -0.339 0.000 1.065 114 R CB 0.487 30.582 30.300 -0.341 0.000 1.003 114 R HN 0.468 nan 8.270 nan 0.000 0.470 118 P HA 0.377 nan 4.420 nan 0.000 0.269 118 P C 1.176 178.503 177.300 0.045 0.000 1.217 118 P CA 0.530 63.665 63.100 0.059 0.000 0.783 118 P CB 0.715 32.441 31.700 0.044 0.000 0.898 119 A N 1.963 124.815 122.820 0.054 0.000 2.070 119 A HA -0.172 4.151 4.320 0.006 0.000 0.220 119 A C 1.569 179.170 177.584 0.028 0.000 1.159 119 A CA 1.532 53.599 52.037 0.050 0.000 0.656 119 A CB -0.592 18.440 19.000 0.054 0.000 0.800 119 A HN 0.389 nan 8.150 nan 0.000 0.453 120 K N 0.090 120.499 120.400 0.015 0.000 2.404 120 K HA 0.392 4.715 4.320 0.006 0.000 0.194 120 K C 0.621 177.204 176.600 -0.028 0.000 1.023 120 K CA 0.518 56.803 56.287 -0.003 0.000 1.094 120 K CB -0.264 32.233 32.500 -0.004 0.000 0.841 120 K HN 0.426 nan 8.250 nan 0.000 0.523 121 A N 1.064 123.865 122.820 -0.031 0.000 2.445 121 A HA 0.357 4.681 4.320 0.006 0.000 0.242 121 A C 0.349 177.886 177.584 -0.078 0.000 1.075 121 A CA 0.084 52.077 52.037 -0.074 0.000 0.777 121 A CB -0.050 18.915 19.000 -0.058 0.000 1.013 121 A HN 0.325 nan 8.150 nan 0.000 0.493 122 T N -0.907 113.572 114.554 -0.124 0.000 2.906 122 T HA 0.490 4.844 4.350 0.006 0.000 0.295 122 T C 0.936 175.569 174.700 -0.111 0.000 1.061 122 T CA -0.675 61.368 62.100 -0.095 0.000 1.000 122 T CB 1.504 70.321 68.868 -0.084 0.000 1.103 122 T HN 0.706 nan 8.240 nan 0.000 0.486 123 R N 0.475 120.939 120.500 -0.061 0.000 2.113 123 R HA -0.128 4.215 4.340 0.006 0.000 0.244 123 R C -0.179 176.096 176.300 -0.042 0.000 1.142 123 R CA 1.933 58.010 56.100 -0.038 0.000 0.953 123 R CB -0.294 29.998 30.300 -0.013 0.000 0.860 123 R HN 0.728 nan 8.270 nan 0.000 0.438 127 L N 2.176 123.469 121.223 0.117 0.000 2.334 127 L HA 0.424 4.767 4.340 0.006 0.000 0.277 127 L C 0.338 177.241 176.870 0.055 0.000 1.075 127 L CA -0.739 54.148 54.840 0.078 0.000 0.804 127 L CB 0.625 42.712 42.059 0.046 0.000 1.174 127 L HN 0.057 nan 8.230 nan 0.000 0.438 128 D N 0.053 120.482 120.400 0.049 0.000 2.447 128 D HA -0.004 4.639 4.640 0.006 0.000 0.265 128 D C 0.454 176.768 176.300 0.023 0.000 1.250 128 D CA -0.521 53.501 54.000 0.035 0.000 1.046 128 D CB 0.530 41.349 40.800 0.032 0.000 1.095 128 D HN 0.380 nan 8.370 nan 0.000 0.555 129 D N -1.081 119.330 120.400 0.017 0.000 2.309 129 D HA -0.125 4.519 4.640 0.006 0.000 0.212 129 D C 1.354 177.660 176.300 0.011 0.000 0.968 129 D CA 0.879 54.886 54.000 0.011 0.000 0.882 129 D CB 0.095 40.900 40.800 0.009 0.000 0.918 129 D HN 0.361 nan 8.370 nan 0.000 0.503 130 Q N -0.771 119.037 119.800 0.013 0.000 2.392 130 Q HA 0.167 4.510 4.340 0.006 0.000 0.203 130 Q C 1.353 177.360 176.000 0.013 0.000 0.917 130 Q CA 0.499 56.309 55.803 0.011 0.000 0.939 130 Q CB 1.132 29.876 28.738 0.011 0.000 1.063 130 Q HN 0.347 nan 8.270 nan 0.000 0.516 131 G N 1.486 110.296 108.800 0.016 0.000 2.157 131 G HA2 -0.180 3.783 3.960 0.006 0.000 0.239 131 G HA3 -0.180 3.783 3.960 0.006 0.000 0.239 131 G C -0.026 174.888 174.900 0.024 0.000 0.982 131 G CA -0.262 44.849 45.100 0.019 0.000 0.650 131 G HN 0.233 nan 8.290 nan 0.000 0.527 132 N N 1.414 120.130 118.700 0.026 0.000 2.430 132 N HA 0.469 5.212 4.740 0.006 0.000 0.292 132 N C -2.847 172.687 175.510 0.040 0.000 1.051 132 N CA -1.316 51.750 53.050 0.027 0.000 0.917 132 N CB 1.675 40.173 38.487 0.019 0.000 1.164 132 N HN 0.009 nan 8.380 nan 0.000 0.484 133 P HA -0.028 nan 4.420 nan 0.000 0.266 133 P C -0.529 176.800 177.300 0.048 0.000 1.195 133 P CA 0.337 63.475 63.100 0.063 0.000 0.768 133 P CB 0.529 32.255 31.700 0.043 0.000 0.838 134 D N 1.552 121.994 120.400 0.070 0.000 2.460 134 D HA 0.078 4.721 4.640 0.006 0.000 0.232 134 D C 0.968 177.276 176.300 0.013 0.000 1.079 134 D CA -0.266 53.764 54.000 0.048 0.000 0.864 134 D CB 0.646 41.491 40.800 0.075 0.000 1.048 134 D HN 0.195 nan 8.370 nan 0.000 0.523 135 S N 3.826 119.513 115.700 -0.023 0.000 2.440 135 S HA -0.209 4.264 4.470 0.006 0.000 0.238 135 S C 1.747 176.310 174.600 -0.062 0.000 1.010 135 S CA 0.585 58.744 58.200 -0.069 0.000 0.972 135 S CB -0.046 63.121 63.200 -0.054 0.000 0.774 135 S HN 0.457 nan 8.310 nan 0.000 0.501 136 K N 2.136 122.526 120.400 -0.016 0.000 2.057 136 K HA -0.093 4.230 4.320 0.006 0.000 0.207 136 K C 1.744 178.354 176.600 0.016 0.000 1.049 136 K CA 1.578 57.867 56.287 0.002 0.000 0.931 136 K CB -0.422 32.092 32.500 0.022 0.000 0.714 136 K HN 0.490 nan 8.250 nan 0.000 0.440 137 K N 0.740 121.172 120.400 0.054 0.000 2.147 137 K HA -0.060 4.264 4.320 0.006 0.000 0.205 137 K C 2.041 178.682 176.600 0.068 0.000 1.049 137 K CA 1.692 58.071 56.287 0.152 0.000 0.936 137 K CB -0.082 32.606 32.500 0.312 0.000 0.722 137 K HN 0.337 nan 8.250 nan 0.000 0.446 138 S N -0.247 115.286 115.700 -0.277 0.000 2.575 138 S HA 0.149 4.622 4.470 0.006 0.000 0.215 138 S C 1.536 175.946 174.600 -0.317 0.000 0.966 138 S CA 0.037 57.825 58.200 -0.686 0.000 0.911 138 S CB 0.104 62.608 63.200 -1.160 0.000 0.780 138 S HN 0.151 nan 8.310 nan 0.000 0.514 139 L N 0.634 121.759 121.223 -0.164 0.000 2.730 139 L HA 0.229 4.572 4.340 0.006 0.000 0.236 139 L C 2.124 178.957 176.870 -0.060 0.000 1.061 139 L CA 0.922 55.698 54.840 -0.108 0.000 0.898 139 L CB 0.273 42.277 42.059 -0.091 0.000 1.270 139 L HN 0.488 nan 8.230 nan 0.000 0.500 140 T N -4.186 110.352 114.554 -0.027 0.000 2.975 140 T HA 0.147 4.500 4.350 0.006 0.000 0.261 140 T C 0.825 175.544 174.700 0.033 0.000 0.984 140 T CA 0.224 62.328 62.100 0.006 0.000 0.911 140 T CB 0.179 69.065 68.868 0.030 0.000 1.127 140 T HN 0.153 nan 8.240 nan 0.000 0.514 141 S N 0.492 116.223 115.700 0.052 0.000 2.693 141 S HA 0.357 4.830 4.470 0.006 0.000 0.276 141 S C 0.680 175.324 174.600 0.073 0.000 1.192 141 S CA -0.365 57.905 58.200 0.116 0.000 0.994 141 S CB 0.667 63.957 63.200 0.151 0.000 1.012 141 S HN 0.266 nan 8.310 nan 0.000 0.550 142 H N 0.249 119.343 119.070 0.040 0.000 2.521 142 H HA 0.202 4.761 4.556 0.006 0.000 0.286 142 H C 1.248 176.607 175.328 0.052 0.000 1.034 142 H CA 1.223 57.282 56.048 0.019 0.000 1.278 142 H CB -0.449 29.318 29.762 0.009 0.000 1.386 142 H HN 0.431 nan 8.280 nan 0.000 0.567 143 L N -0.539 120.805 121.223 0.201 0.000 2.552 143 L HA 0.047 4.390 4.340 0.006 0.000 0.227 143 L C 2.202 179.253 176.870 0.301 0.000 1.146 143 L CA 0.476 55.443 54.840 0.213 0.000 0.858 143 L CB -0.133 42.060 42.059 0.223 0.000 0.969 143 L HN 0.285 nan 8.230 nan 0.000 0.451 144 A N -0.995 121.938 122.820 0.188 0.000 2.167 144 A HA 0.061 4.384 4.320 0.006 0.000 0.214 144 A C 1.176 178.798 177.584 0.062 0.000 1.151 144 A CA 0.238 52.333 52.037 0.096 0.000 0.735 144 A CB -0.106 18.880 19.000 -0.025 0.000 0.802 144 A HN 0.282 nan 8.150 nan 0.000 0.467 145 S N -0.012 115.725 115.700 0.061 0.000 2.525 145 S HA 0.542 5.016 4.470 0.006 0.000 0.278 145 S C 0.444 175.080 174.600 0.060 0.000 1.234 145 S CA -0.195 58.024 58.200 0.032 0.000 1.058 145 S CB 1.504 64.704 63.200 0.001 0.000 0.983 145 S HN 0.544 nan 8.310 nan 0.000 0.495 146 G N 1.007 109.833 108.800 0.045 0.000 2.461 146 G HA2 0.491 4.455 3.960 0.006 0.000 0.329 146 G HA3 0.491 4.455 3.960 0.006 0.000 0.329 146 G C -0.533 174.398 174.900 0.053 0.000 1.170 146 G CA -0.667 44.469 45.100 0.059 0.000 0.935 146 G HN 0.563 nan 8.290 nan 0.000 0.492 147 T N 3.129 117.735 114.554 0.086 0.000 2.784 147 T HA 0.256 4.610 4.350 0.006 0.000 0.291 147 T C -2.154 172.527 174.700 -0.032 0.000 0.942 147 T CA -0.229 61.926 62.100 0.091 0.000 1.161 147 T CB 0.875 69.866 68.868 0.204 0.000 0.885 147 T HN 0.190 nan 8.240 nan 0.000 0.534 148 P HA 0.168 nan 4.420 nan 0.000 0.265 148 P C 0.777 177.807 177.300 -0.451 0.000 1.193 148 P CA 0.095 63.119 63.100 -0.128 0.000 0.765 148 P CB 0.480 32.228 31.700 0.080 0.000 0.823 149 G N 1.266 109.777 108.800 -0.483 0.000 3.079 149 G HA2 -0.038 3.925 3.960 0.006 0.000 0.233 149 G HA3 -0.038 3.925 3.960 0.006 0.000 0.233 149 G C 1.147 175.908 174.900 -0.232 0.000 1.062 149 G CA 0.114 44.877 45.100 -0.562 0.000 0.809 149 G HN 0.346 nan 8.290 nan 0.000 0.535 150 T N 1.419 115.768 114.554 -0.343 0.000 2.635 150 T HA -0.182 4.172 4.350 0.006 0.000 0.267 150 T C 2.556 176.670 174.700 -0.978 0.000 1.040 150 T CA 1.720 63.368 62.100 -0.755 0.000 1.156 150 T CB -0.253 68.197 68.868 -0.697 0.000 0.863 150 T HN 0.040 nan 8.240 nan 0.000 0.430 151 V N 1.556 121.046 119.914 -0.707 0.000 2.343 151 V HA -0.181 3.942 4.120 0.006 0.000 0.247 151 V C 2.842 178.877 176.094 -0.098 0.000 1.051 151 V CA 1.711 63.769 62.300 -0.403 0.000 1.036 151 V CB -1.197 30.311 31.823 -0.526 0.000 0.654 151 V HN 0.555 nan 8.190 nan 0.000 0.451 152 A N 0.432 123.263 122.820 0.019 0.000 1.898 152 A HA -0.060 4.263 4.320 0.006 0.000 0.216 152 A C 2.422 179.970 177.584 -0.059 0.000 1.181 152 A CA 1.874 53.925 52.037 0.023 0.000 0.620 152 A CB -1.178 17.815 19.000 -0.012 0.000 0.819 152 A HN 0.518 nan 8.150 nan 0.000 0.442 153 G N -1.071 107.573 108.800 -0.260 0.000 2.421 153 G HA2 -0.134 3.829 3.960 0.006 0.000 0.216 153 G HA3 -0.134 3.829 3.960 0.006 0.000 0.216 153 G C 1.312 176.037 174.900 -0.292 0.000 1.171 153 G CA 1.078 45.926 45.100 -0.419 0.000 0.775 153 G HN 0.362 nan 8.290 nan 0.000 0.543 154 F N 1.708 121.374 119.950 -0.474 0.000 2.171 154 F HA 0.015 4.546 4.527 0.005 0.000 0.300 154 F C 3.018 178.783 175.800 -0.058 0.000 1.090 154 F CA 0.862 58.718 58.000 -0.241 0.000 1.293 154 F CB -0.847 38.044 39.000 -0.181 0.000 1.013 154 F HN 0.106 nan 8.300 nan 0.000 0.486 155 S N 0.215 116.014 115.700 0.166 0.000 2.387 155 S HA -0.099 4.375 4.470 0.006 0.000 0.226 155 S C 2.237 176.884 174.600 0.079 0.000 1.026 155 S CA 0.525 58.798 58.200 0.121 0.000 0.972 155 S CB -0.478 62.791 63.200 0.115 0.000 0.814 155 S HN 0.355 nan 8.310 nan 0.000 0.477 156 L N 1.162 122.424 121.223 0.066 0.000 2.017 156 L HA -0.149 4.195 4.340 0.006 0.000 0.208 156 L C 2.437 179.362 176.870 0.090 0.000 1.073 156 L CA 1.600 56.475 54.840 0.059 0.000 0.745 156 L CB -0.568 41.531 42.059 0.066 0.000 0.894 156 L HN 0.348 nan 8.230 nan 0.000 0.432 157 A N -0.329 122.578 122.820 0.144 0.000 1.873 157 A HA -0.221 4.102 4.320 0.006 0.000 0.215 157 A C 2.141 179.824 177.584 0.165 0.000 1.186 157 A CA 1.729 53.900 52.037 0.222 0.000 0.616 157 A CB -0.863 18.267 19.000 0.217 0.000 0.823 157 A HN 0.467 nan 8.150 nan 0.000 0.442 158 L N 0.148 121.435 121.223 0.107 0.000 2.017 158 L HA -0.179 4.164 4.340 0.006 0.000 0.208 158 L C 1.657 178.548 176.870 0.035 0.000 1.073 158 L CA 2.532 57.411 54.840 0.065 0.000 0.745 158 L CB -0.597 41.494 42.059 0.053 0.000 0.894 158 L HN 0.342 nan 8.230 nan 0.000 0.432 159 D N -0.587 119.825 120.400 0.020 0.000 2.117 159 D HA -0.209 4.435 4.640 0.006 0.000 0.197 159 D C 2.125 178.381 176.300 -0.072 0.000 0.987 159 D CA 1.451 55.440 54.000 -0.018 0.000 0.829 159 D CB -0.020 40.771 40.800 -0.014 0.000 0.961 159 D HN 0.397 nan 8.370 nan 0.000 0.460 160 K N -1.043 119.277 120.400 -0.133 0.000 2.202 160 K HA -0.029 4.294 4.320 0.006 0.000 0.201 160 K C 0.988 177.311 176.600 -0.462 0.000 1.051 160 K CA 0.532 56.606 56.287 -0.355 0.000 0.977 160 K CB 0.226 32.394 32.500 -0.555 0.000 0.792 160 K HN 0.101 nan 8.250 nan 0.000 0.469 161 Y N -0.453 119.855 120.300 0.013 0.000 2.445 161 Y HA 0.335 4.888 4.550 0.004 0.000 0.247 161 Y C 1.015 176.917 175.900 0.002 0.000 1.129 161 Y CA -0.282 57.823 58.100 0.008 0.000 1.251 161 Y CB 0.844 39.312 38.460 0.014 0.000 1.176 161 Y HN 0.028 nan 8.280 nan 0.000 0.522 162 G N 0.039 108.905 108.800 0.109 0.000 2.532 162 G HA2 0.509 4.472 3.960 0.006 0.000 0.291 162 G HA3 0.509 4.472 3.960 0.006 0.000 0.291 162 G C -0.144 174.774 174.900 0.030 0.000 1.349 162 G CA 0.062 45.199 45.100 0.062 0.000 1.038 162 G HN 0.089 nan 8.290 nan 0.000 0.518 166 L N 2.130 123.323 121.223 -0.050 0.000 2.043 166 L HA -0.188 4.156 4.340 0.006 0.000 0.212 166 L C 2.128 178.914 176.870 -0.139 0.000 1.075 166 L CA 2.854 57.643 54.840 -0.085 0.000 0.752 166 L CB -0.754 41.270 42.059 -0.058 0.000 0.891 166 L HN 0.636 nan 8.230 nan 0.000 0.432 167 N N -0.351 118.282 118.700 -0.112 0.000 2.149 167 N HA -0.275 4.468 4.740 0.006 0.000 0.188 167 N C 1.641 177.083 175.510 -0.114 0.000 1.019 167 N CA 1.896 54.869 53.050 -0.128 0.000 0.857 167 N CB -0.462 37.964 38.487 -0.103 0.000 0.997 167 N HN 0.484 nan 8.380 nan 0.000 0.426 168 K N 0.484 120.834 120.400 -0.084 0.000 2.103 168 K HA -0.015 4.309 4.320 0.006 0.000 0.204 168 K C 2.107 178.665 176.600 -0.069 0.000 1.052 168 K CA 1.426 57.676 56.287 -0.061 0.000 0.945 168 K CB -0.002 32.472 32.500 -0.043 0.000 0.722 168 K HN 0.271 nan 8.250 nan 0.000 0.443 169 V N -2.256 117.599 119.914 -0.098 0.000 3.306 169 V HA -0.022 4.101 4.120 0.006 0.000 0.264 169 V C 1.780 177.779 176.094 -0.157 0.000 1.149 169 V CA 0.683 62.922 62.300 -0.101 0.000 1.143 169 V CB 0.004 31.772 31.823 -0.092 0.000 0.767 169 V HN -0.076 nan 8.190 nan 0.000 0.476 170 V N -0.110 119.652 119.914 -0.253 0.000 2.878 170 V HA -0.073 4.051 4.120 0.006 0.000 0.250 170 V C 2.556 178.604 176.094 -0.077 0.000 1.075 170 V CA 1.490 63.585 62.300 -0.342 0.000 1.096 170 V CB 0.074 31.588 31.823 -0.516 0.000 0.724 170 V HN 0.558 nan 8.190 nan 0.000 0.467 171 Q N 0.966 120.744 119.800 -0.036 0.000 2.096 171 Q HA -0.209 4.135 4.340 0.006 0.000 0.208 171 Q C -0.187 175.893 176.000 0.134 0.000 0.993 171 Q CA 2.677 58.527 55.803 0.077 0.000 0.862 171 Q CB -1.514 27.247 28.738 0.039 0.000 0.915 171 Q HN 0.435 nan 8.270 nan 0.000 0.416 172 P HA -0.155 nan 4.420 nan 0.000 0.215 172 P C 0.701 178.050 177.300 0.082 0.000 1.157 172 P CA 2.194 65.332 63.100 0.063 0.000 0.868 172 P CB -0.337 31.384 31.700 0.033 0.000 0.788 173 A N -1.091 121.794 122.820 0.109 0.000 1.902 173 A HA -0.210 4.113 4.320 0.006 0.000 0.217 173 A C 2.114 179.798 177.584 0.166 0.000 1.181 173 A CA 1.398 53.521 52.037 0.143 0.000 0.623 173 A CB -1.865 17.267 19.000 0.221 0.000 0.818 173 A HN 0.151 nan 8.150 nan 0.000 0.443 174 F N 1.011 120.989 119.950 0.047 0.000 2.095 174 F HA -0.194 4.336 4.527 0.006 0.000 0.298 174 F C 2.079 177.911 175.800 0.053 0.000 1.104 174 F CA 2.226 60.254 58.000 0.045 0.000 1.232 174 F CB -0.312 38.695 39.000 0.012 0.000 0.987 174 F HN 0.148 nan 8.300 nan 0.000 0.475 175 K N 0.227 120.545 120.400 -0.136 0.000 2.057 175 K HA -0.148 4.175 4.320 0.006 0.000 0.207 175 K C 2.153 178.671 176.600 -0.136 0.000 1.049 175 K CA 1.800 57.955 56.287 -0.220 0.000 0.931 175 K CB -0.471 32.010 32.500 -0.032 0.000 0.714 175 K HN 0.349 nan 8.250 nan 0.000 0.440 176 L N 0.394 121.605 121.223 -0.019 0.000 2.083 176 L HA -0.186 4.157 4.340 0.006 0.000 0.209 176 L C 2.520 179.462 176.870 0.121 0.000 1.083 176 L CA 1.082 55.971 54.840 0.081 0.000 0.752 176 L CB -0.443 41.663 42.059 0.078 0.000 0.899 176 L HN 0.216 nan 8.230 nan 0.000 0.433 177 A N -0.247 122.596 122.820 0.038 0.000 1.897 177 A HA -0.183 4.140 4.320 0.006 0.000 0.215 177 A C 2.445 179.983 177.584 -0.076 0.000 1.181 177 A CA 1.334 53.394 52.037 0.038 0.000 0.620 177 A CB -0.442 18.594 19.000 0.060 0.000 0.821 177 A HN 0.304 nan 8.150 nan 0.000 0.443 178 R N -0.353 119.995 120.500 -0.253 0.000 2.062 178 R HA -0.125 4.219 4.340 0.006 0.000 0.231 178 R C 0.868 177.070 176.300 -0.164 0.000 1.136 178 R CA 1.821 57.749 56.100 -0.287 0.000 0.948 178 R CB -0.218 29.722 30.300 -0.601 0.000 0.845 178 R HN 0.420 nan 8.270 nan 0.000 0.430 179 D N -0.665 119.652 120.400 -0.138 0.000 2.333 179 D HA 0.140 4.783 4.640 0.006 0.000 0.208 179 D C 0.792 177.072 176.300 -0.034 0.000 0.984 179 D CA 1.026 54.983 54.000 -0.072 0.000 0.873 179 D CB 0.502 41.269 40.800 -0.055 0.000 0.935 179 D HN 0.490 nan 8.370 nan 0.000 0.521 180 G N 1.023 109.821 108.800 -0.004 0.000 2.795 180 G HA2 -0.042 3.921 3.960 0.006 0.000 0.664 180 G HA3 -0.042 3.921 3.960 0.006 0.000 0.664 180 G C -0.517 174.450 174.900 0.113 0.000 1.381 180 G CA -0.392 44.704 45.100 -0.006 0.000 0.853 180 G HN 0.275 nan 8.290 nan 0.000 0.545 181 F N -1.862 118.089 119.950 0.002 0.000 2.662 181 F HA 0.811 5.341 4.527 0.006 0.000 0.312 181 F C -0.249 175.562 175.800 0.018 0.000 1.113 181 F CA -2.067 55.941 58.000 0.012 0.000 0.951 181 F CB 1.010 40.025 39.000 0.026 0.000 1.344 181 F HN 0.539 nan 8.300 nan 0.000 0.462 182 I N 3.120 123.800 120.570 0.184 0.000 2.496 182 I HA 0.181 4.355 4.170 0.006 0.000 0.285 182 I C 0.156 176.368 176.117 0.157 0.000 1.080 182 I CA -0.619 60.728 61.300 0.079 0.000 1.404 182 I CB 1.056 39.108 38.000 0.088 0.000 1.403 182 I HN 0.442 nan 8.210 nan 0.000 0.539 183 V N 8.021 127.950 119.914 0.026 0.000 2.521 183 V HA 0.011 4.134 4.120 0.006 0.000 0.286 183 V C 0.630 176.790 176.094 0.110 0.000 1.034 183 V CA -0.404 61.949 62.300 0.089 0.000 1.045 183 V CB 0.313 32.139 31.823 0.006 0.000 0.974 183 V HN 0.910 nan 8.190 nan 0.000 0.480 184 N N 3.542 122.334 118.700 0.154 0.000 2.566 184 N HA 0.223 4.966 4.740 0.006 0.000 0.299 184 N C 0.626 176.187 175.510 0.084 0.000 1.277 184 N CA -0.706 52.409 53.050 0.108 0.000 0.965 184 N CB 0.361 38.916 38.487 0.114 0.000 1.142 184 N HN 0.412 nan 8.380 nan 0.000 0.596 185 D N -0.644 119.797 120.400 0.068 0.000 2.117 185 D HA -0.125 4.518 4.640 0.006 0.000 0.197 185 D C 1.705 178.048 176.300 0.071 0.000 0.987 185 D CA 1.828 55.862 54.000 0.055 0.000 0.829 185 D CB -0.389 40.438 40.800 0.045 0.000 0.961 185 D HN 0.657 nan 8.370 nan 0.000 0.460 186 A N 1.283 124.157 122.820 0.090 0.000 1.865 186 A HA -0.187 4.137 4.320 0.006 0.000 0.217 186 A C 2.194 179.856 177.584 0.131 0.000 1.191 186 A CA 1.200 53.306 52.037 0.114 0.000 0.623 186 A CB -0.824 18.254 19.000 0.131 0.000 0.826 186 A HN 0.227 nan 8.150 nan 0.000 0.444 187 L N -0.391 120.921 121.223 0.148 0.000 2.056 187 L HA -0.002 4.341 4.340 0.006 0.000 0.207 187 L C 2.690 179.621 176.870 0.101 0.000 1.078 187 L CA 2.144 57.073 54.840 0.149 0.000 0.749 187 L CB -0.937 41.253 42.059 0.219 0.000 0.901 187 L HN 0.363 nan 8.230 nan 0.000 0.433 188 A N -0.710 122.156 122.820 0.075 0.000 1.877 188 A HA -0.227 4.096 4.320 0.006 0.000 0.216 188 A C 1.992 179.587 177.584 0.018 0.000 1.186 188 A CA 1.940 53.993 52.037 0.026 0.000 0.620 188 A CB -0.866 18.140 19.000 0.010 0.000 0.822 188 A HN 0.512 nan 8.150 nan 0.000 0.443 189 D N 0.267 120.690 120.400 0.038 0.000 2.097 189 D HA -0.119 4.525 4.640 0.006 0.000 0.195 189 D C 1.415 177.742 176.300 0.044 0.000 0.989 189 D CA 1.440 55.457 54.000 0.029 0.000 0.827 189 D CB -0.413 40.414 40.800 0.045 0.000 0.966 189 D HN 0.394 nan 8.370 nan 0.000 0.456 190 D N 0.073 120.538 120.400 0.108 0.000 2.144 190 D HA -0.067 4.577 4.640 0.006 0.000 0.200 190 D C 2.367 178.758 176.300 0.151 0.000 0.978 190 D CA 0.287 54.404 54.000 0.195 0.000 0.833 190 D CB -0.201 40.715 40.800 0.193 0.000 0.961 190 D HN 0.224 nan 8.370 nan 0.000 0.470 191 L N 0.374 121.658 121.223 0.102 0.000 2.046 191 L HA -0.189 4.154 4.340 0.006 0.000 0.208 191 L C 2.386 179.342 176.870 0.142 0.000 1.077 191 L CA 1.037 55.956 54.840 0.132 0.000 0.747 191 L CB -0.218 41.880 42.059 0.066 0.000 0.896 191 L HN -0.052 nan 8.230 nan 0.000 0.432 192 K N -0.496 119.920 120.400 0.027 0.000 2.062 192 K HA -0.092 4.232 4.320 0.006 0.000 0.205 192 K C 1.878 178.486 176.600 0.013 0.000 1.051 192 K CA 1.680 57.969 56.287 0.005 0.000 0.941 192 K CB -0.225 32.245 32.500 -0.050 0.000 0.719 192 K HN 0.150 nan 8.250 nan 0.000 0.440 193 T N -0.507 114.002 114.554 -0.075 0.000 2.739 193 T HA -0.012 4.341 4.350 0.006 0.000 0.246 193 T C 1.564 176.122 174.700 -0.238 0.000 1.058 193 T CA 1.418 63.367 62.100 -0.251 0.000 1.184 193 T CB -0.553 67.991 68.868 -0.539 0.000 0.887 193 T HN 0.084 nan 8.240 nan 0.000 0.408 194 Y N 1.407 121.731 120.300 0.039 0.000 2.220 194 Y HA 0.162 4.715 4.550 0.006 0.000 0.291 194 Y C 2.825 178.745 175.900 0.032 0.000 1.129 194 Y CA 0.529 58.641 58.100 0.020 0.000 1.161 194 Y CB -1.171 37.285 38.460 -0.008 0.000 0.997 194 Y HN 0.310 nan 8.280 nan 0.000 0.522 195 G N -0.776 108.154 108.800 0.216 0.000 2.442 195 G HA2 -0.247 3.717 3.960 0.006 0.000 0.219 195 G HA3 -0.247 3.717 3.960 0.006 0.000 0.219 195 G C 1.834 176.837 174.900 0.172 0.000 1.141 195 G CA 1.282 46.499 45.100 0.196 0.000 0.763 195 G HN 0.373 nan 8.290 nan 0.000 0.554 196 S N 0.574 116.450 115.700 0.293 0.000 2.440 196 S HA -0.084 4.390 4.470 0.006 0.000 0.238 196 S C 2.035 176.648 174.600 0.021 0.000 1.010 196 S CA 1.281 59.619 58.200 0.230 0.000 0.972 196 S CB -0.149 63.215 63.200 0.272 0.000 0.774 196 S HN 0.646 nan 8.310 nan 0.000 0.501 197 E N 0.308 120.523 120.200 0.025 0.000 2.285 197 E HA -0.030 4.323 4.350 0.006 0.000 0.194 197 E C 1.759 178.337 176.600 -0.037 0.000 0.997 197 E CA 1.168 57.567 56.400 -0.002 0.000 0.845 197 E CB 0.141 29.860 29.700 0.032 0.000 0.782 197 E HN 0.610 nan 8.360 nan 0.000 0.491 198 V N -3.545 116.336 119.914 -0.056 0.000 3.161 198 V HA 0.067 4.191 4.120 0.006 0.000 0.228 198 V C 1.921 177.969 176.094 -0.075 0.000 1.415 198 V CA -0.236 62.038 62.300 -0.042 0.000 1.285 198 V CB -0.470 31.366 31.823 0.022 0.000 1.100 198 V HN 0.047 nan 8.190 nan 0.000 0.478 199 L N 1.627 122.758 121.223 -0.153 0.000 2.013 199 L HA -0.040 4.304 4.340 0.006 0.000 0.212 199 L C 0.063 176.709 176.870 -0.373 0.000 1.073 199 L CA 2.598 57.322 54.840 -0.193 0.000 0.753 199 L CB -1.814 40.131 42.059 -0.190 0.000 0.890 199 L HN 0.374 nan 8.230 nan 0.000 0.432 200 P HA -0.088 nan 4.420 nan 0.000 0.234 200 P C 0.422 177.482 177.300 -0.400 0.000 1.167 200 P CA 1.044 63.702 63.100 -0.736 0.000 0.763 200 P CB -0.105 30.976 31.700 -1.033 0.000 0.835 201 N N -0.691 117.782 118.700 -0.378 0.000 2.398 201 N HA -0.010 4.733 4.740 0.006 0.000 0.188 201 N C 0.183 175.296 175.510 -0.661 0.000 1.122 201 N CA 0.534 53.306 53.050 -0.464 0.000 0.866 201 N CB -0.144 38.043 38.487 -0.499 0.000 0.970 201 N HN 0.397 nan 8.380 nan 0.000 0.462 202 H N 0.123 119.143 119.070 -0.083 0.000 2.658 202 H HA 0.217 4.777 4.556 0.006 0.000 0.337 202 H C 0.615 175.929 175.328 -0.024 0.000 1.009 202 H CA -0.400 55.631 56.048 -0.028 0.000 1.231 202 H CB 1.829 31.584 29.762 -0.012 0.000 1.508 202 H HN 0.032 nan 8.280 nan 0.000 0.517 203 E N 1.874 122.120 120.200 0.077 0.000 2.065 203 E HA -0.269 4.084 4.350 0.006 0.000 0.201 203 E C 1.381 178.017 176.600 0.060 0.000 1.016 203 E CA 2.047 58.475 56.400 0.046 0.000 0.818 203 E CB 0.198 29.921 29.700 0.039 0.000 0.749 203 E HN 0.611 nan 8.360 nan 0.000 0.453 204 N N 0.438 119.185 118.700 0.079 0.000 2.166 204 N HA -0.113 4.630 4.740 0.006 0.000 0.186 204 N C 1.666 177.225 175.510 0.082 0.000 1.019 204 N CA 1.523 54.611 53.050 0.064 0.000 0.856 204 N CB -0.585 37.937 38.487 0.058 0.000 0.993 204 N HN -0.075 nan 8.380 nan 0.000 0.426 205 S N 0.526 116.309 115.700 0.138 0.000 2.368 205 S HA -0.079 4.394 4.470 0.006 0.000 0.224 205 S C 1.705 176.442 174.600 0.229 0.000 1.029 205 S CA 0.959 59.299 58.200 0.234 0.000 0.988 205 S CB -0.245 63.095 63.200 0.233 0.000 0.838 205 S HN 0.478 nan 8.310 nan 0.000 0.462 206 K N 1.500 121.963 120.400 0.106 0.000 2.097 206 K HA -0.032 4.292 4.320 0.006 0.000 0.206 206 K C 2.124 178.810 176.600 0.143 0.000 1.049 206 K CA 1.103 57.436 56.287 0.078 0.000 0.933 206 K CB -0.322 32.148 32.500 -0.050 0.000 0.717 206 K HN 0.306 nan 8.250 nan 0.000 0.442 207 A N 0.695 123.558 122.820 0.071 0.000 2.070 207 A HA -0.100 4.224 4.320 0.006 0.000 0.220 207 A C 1.895 179.465 177.584 -0.023 0.000 1.159 207 A CA 1.260 53.318 52.037 0.034 0.000 0.656 207 A CB -0.347 18.660 19.000 0.011 0.000 0.800 207 A HN 0.343 nan 8.150 nan 0.000 0.453 208 I N -3.017 117.494 120.570 -0.100 0.000 2.729 208 I HA 0.025 4.199 4.170 0.006 0.000 0.256 208 I C 1.482 177.352 176.117 -0.411 0.000 1.115 208 I CA 0.703 61.782 61.300 -0.367 0.000 1.446 208 I CB -0.029 37.540 38.000 -0.719 0.000 1.176 208 I HN 0.254 nan 8.210 nan 0.000 0.446 209 F N -0.767 119.293 119.950 0.183 0.000 2.749 209 F HA 0.149 4.679 4.527 0.006 0.000 0.300 209 F C 0.902 176.944 175.800 0.403 0.000 1.103 209 F CA -0.190 57.966 58.000 0.261 0.000 1.342 209 F CB -0.023 39.164 39.000 0.312 0.000 1.098 209 F HN 0.001 nan 8.300 nan 0.000 0.586 210 W N 1.332 122.703 121.300 0.118 0.000 2.578 210 W HA 0.504 5.167 4.660 0.005 0.000 0.346 210 W C -0.368 176.165 176.519 0.023 0.000 1.075 210 W CA -0.981 56.407 57.345 0.072 0.000 1.233 210 W CB 1.746 31.246 29.460 0.067 0.000 1.358 210 W HN -0.408 nan 8.180 nan 0.000 0.574 211 K N 2.138 122.547 120.400 0.015 0.000 2.565 211 K HA 0.092 4.415 4.320 0.006 0.000 0.251 211 K C -0.567 176.013 176.600 -0.033 0.000 0.956 211 K CA -0.279 56.005 56.287 -0.005 0.000 0.809 211 K CB 1.287 33.755 32.500 -0.054 0.000 1.267 211 K HN 0.658 nan 8.250 nan 0.000 0.438 212 E N 2.085 122.293 120.200 0.014 0.000 2.440 212 E HA -0.261 4.093 4.350 0.006 0.000 0.246 212 E C 0.440 177.055 176.600 0.025 0.000 1.165 212 E CA 0.860 57.266 56.400 0.009 0.000 0.726 212 E CB -1.466 28.222 29.700 -0.021 0.000 1.271 212 E HN 1.130 nan 8.360 nan 0.000 0.397 213 G N -0.676 108.185 108.800 0.101 0.000 2.155 213 G HA2 -0.337 3.626 3.960 0.006 0.000 0.257 213 G HA3 -0.337 3.626 3.960 0.006 0.000 0.257 213 G C -0.013 174.967 174.900 0.135 0.000 0.983 213 G CA 0.900 46.111 45.100 0.184 0.000 0.676 213 G HN 0.300 nan 8.290 nan 0.000 0.528 214 E N -0.069 120.022 120.200 -0.181 0.000 2.393 214 E HA 0.447 4.801 4.350 0.006 0.000 0.273 214 E C -2.749 173.090 176.600 -1.268 0.000 0.918 214 E CA -1.841 54.248 56.400 -0.518 0.000 0.773 214 E CB 2.458 31.992 29.700 -0.276 0.000 1.275 214 E HN 0.116 nan 8.360 nan 0.000 0.451 215 P HA 0.104 nan 4.420 nan 0.000 0.269 215 P C 0.196 177.092 177.300 -0.673 0.000 1.215 215 P CA -0.161 61.933 63.100 -1.677 0.000 0.780 215 P CB 0.710 31.675 31.700 -1.225 0.000 0.898 216 L N 2.175 123.168 121.223 -0.382 0.000 2.559 216 L HA 0.010 4.353 4.340 0.006 0.000 0.282 216 L C 1.371 178.144 176.870 -0.160 0.000 1.232 216 L CA 0.471 55.198 54.840 -0.188 0.000 0.885 216 L CB -0.237 41.778 42.059 -0.073 0.000 1.131 216 L HN 0.274 nan 8.230 nan 0.000 0.498 217 K N 2.983 123.307 120.400 -0.126 0.000 2.106 217 K HA 0.275 4.598 4.320 0.006 0.000 0.246 217 K C -0.369 176.200 176.600 -0.052 0.000 0.987 217 K CA -0.926 55.306 56.287 -0.091 0.000 0.904 217 K CB 0.913 33.361 32.500 -0.087 0.000 1.071 217 K HN 0.352 nan 8.250 nan 0.000 0.453 218 K N 0.241 120.623 120.400 -0.030 0.000 2.484 218 K HA 0.049 4.372 4.320 0.006 0.000 0.280 218 K C 0.675 177.268 176.600 -0.012 0.000 1.013 218 K CA 1.349 57.633 56.287 -0.006 0.000 1.029 218 K CB -0.161 32.342 32.500 0.003 0.000 0.902 218 K HN 0.762 nan 8.250 nan 0.000 0.481 219 G N 3.291 112.089 108.800 -0.003 0.000 2.279 219 G HA2 -0.205 3.759 3.960 0.006 0.000 0.223 219 G HA3 -0.205 3.759 3.960 0.006 0.000 0.223 219 G C -0.112 174.772 174.900 -0.027 0.000 1.015 219 G CA 0.053 45.148 45.100 -0.009 0.000 0.621 219 G HN 0.707 nan 8.290 nan 0.000 0.506 220 D N 1.177 121.550 120.400 -0.045 0.000 2.361 220 D HA 0.489 5.132 4.640 0.006 0.000 0.239 220 D C 0.294 176.536 176.300 -0.096 0.000 1.200 220 D CA 0.794 54.753 54.000 -0.068 0.000 0.915 220 D CB 0.845 41.597 40.800 -0.081 0.000 1.170 220 D HN 0.111 nan 8.370 nan 0.000 0.444 221 T N 1.411 115.895 114.554 -0.116 0.000 2.771 221 T HA 0.343 4.697 4.350 0.006 0.000 0.281 221 T C -0.274 174.281 174.700 -0.241 0.000 0.982 221 T CA -0.583 61.415 62.100 -0.171 0.000 0.978 221 T CB 0.836 69.634 68.868 -0.116 0.000 0.930 221 T HN 0.082 nan 8.240 nan 0.000 0.447 222 L N 6.007 126.968 121.223 -0.437 0.000 2.262 222 L HA 0.624 4.967 4.340 0.006 0.000 0.288 222 L C -0.911 175.724 176.870 -0.392 0.000 1.035 222 L CA -0.364 54.206 54.840 -0.450 0.000 0.820 222 L CB 0.595 42.282 42.059 -0.621 0.000 1.204 222 L HN 0.394 nan 8.230 nan 0.000 0.424 223 V N 5.461 125.241 119.914 -0.223 0.000 2.435 223 V HA 0.455 4.578 4.120 0.006 0.000 0.290 223 V C -0.205 175.813 176.094 -0.127 0.000 1.030 223 V CA -0.469 61.746 62.300 -0.142 0.000 0.881 223 V CB 1.672 33.431 31.823 -0.108 0.000 0.983 223 V HN 0.747 nan 8.190 nan 0.000 0.445 224 Q N 3.095 122.851 119.800 -0.073 0.000 2.788 224 Q HA 0.450 4.793 4.340 0.006 0.000 0.261 224 Q C 0.927 176.910 176.000 -0.028 0.000 1.029 224 Q CA -0.243 55.521 55.803 -0.064 0.000 0.848 224 Q CB 1.518 30.253 28.738 -0.005 0.000 1.185 224 Q HN 0.919 nan 8.270 nan 0.000 0.482 225 A N 1.841 124.637 122.820 -0.040 0.000 1.908 225 A HA -0.244 4.079 4.320 0.006 0.000 0.218 225 A C 1.639 179.237 177.584 0.022 0.000 1.181 225 A CA 1.705 53.734 52.037 -0.013 0.000 0.627 225 A CB -0.126 18.863 19.000 -0.019 0.000 0.818 225 A HN 0.487 nan 8.150 nan 0.000 0.445 226 N N -0.360 118.348 118.700 0.013 0.000 2.142 226 N HA -0.112 4.631 4.740 0.006 0.000 0.186 226 N C 1.545 177.095 175.510 0.068 0.000 1.023 226 N CA 1.372 54.443 53.050 0.034 0.000 0.852 226 N CB -0.567 37.930 38.487 0.017 0.000 0.998 226 N HN 0.402 nan 8.380 nan 0.000 0.424 227 L N 1.055 122.322 121.223 0.072 0.000 2.083 227 L HA 0.019 4.362 4.340 0.006 0.000 0.209 227 L C 1.995 178.962 176.870 0.161 0.000 1.083 227 L CA 1.334 56.246 54.840 0.119 0.000 0.752 227 L CB -0.898 41.238 42.059 0.128 0.000 0.899 227 L HN 0.124 nan 8.230 nan 0.000 0.433 228 A N -0.570 122.335 122.820 0.142 0.000 1.902 228 A HA -0.250 4.073 4.320 0.006 0.000 0.217 228 A C 2.343 180.141 177.584 0.357 0.000 1.181 228 A CA 1.891 54.063 52.037 0.224 0.000 0.623 228 A CB -0.576 18.442 19.000 0.031 0.000 0.818 228 A HN 0.418 nan 8.150 nan 0.000 0.443 229 K N 0.426 120.956 120.400 0.216 0.000 2.057 229 K HA -0.049 4.274 4.320 0.006 0.000 0.207 229 K C 2.146 178.824 176.600 0.130 0.000 1.049 229 K CA 2.014 58.402 56.287 0.168 0.000 0.931 229 K CB -0.575 31.985 32.500 0.101 0.000 0.714 229 K HN 0.343 nan 8.250 nan 0.000 0.440 230 S N 0.641 116.419 115.700 0.130 0.000 2.370 230 S HA -0.086 4.388 4.470 0.006 0.000 0.226 230 S C 1.814 176.502 174.600 0.146 0.000 1.033 230 S CA 1.457 59.731 58.200 0.123 0.000 1.011 230 S CB -0.342 62.939 63.200 0.135 0.000 0.852 230 S HN 0.260 nan 8.310 nan 0.000 0.457 231 L N 1.084 122.425 121.223 0.196 0.000 2.046 231 L HA -0.038 4.305 4.340 0.006 0.000 0.208 231 L C 1.665 178.553 176.870 0.029 0.000 1.077 231 L CA 0.846 55.798 54.840 0.186 0.000 0.747 231 L CB -0.436 41.803 42.059 0.301 0.000 0.896 231 L HN 0.389 nan 8.230 nan 0.000 0.432 235 A N 0.860 123.624 122.820 -0.094 0.000 1.902 235 A HA -0.225 4.098 4.320 0.006 0.000 0.217 235 A C 2.003 179.525 177.584 -0.103 0.000 1.181 235 A CA 2.475 54.429 52.037 -0.139 0.000 0.623 235 A CB -0.410 18.464 19.000 -0.211 0.000 0.818 235 A HN 0.560 nan 8.150 nan 0.000 0.443 236 E N -0.747 119.397 120.200 -0.094 0.000 2.122 236 E HA -0.076 4.278 4.350 0.006 0.000 0.190 236 E C 1.086 177.665 176.600 -0.034 0.000 0.977 236 E CA 0.855 57.213 56.400 -0.070 0.000 0.820 236 E CB 0.058 29.712 29.700 -0.078 0.000 0.770 236 E HN 0.564 nan 8.360 nan 0.000 0.462 237 N N -0.180 118.511 118.700 -0.015 0.000 2.254 237 N HA 0.136 4.880 4.740 0.006 0.000 0.190 237 N C 0.404 175.932 175.510 0.031 0.000 1.107 237 N CA 0.845 53.901 53.050 0.009 0.000 0.869 237 N CB 1.435 39.933 38.487 0.018 0.000 0.983 237 N HN 0.226 nan 8.380 nan 0.000 0.487 238 G N 1.722 110.541 108.800 0.032 0.000 2.728 238 G HA2 -0.183 3.780 3.960 0.006 0.000 0.294 238 G HA3 -0.183 3.780 3.960 0.006 0.000 0.294 238 G C -2.020 172.949 174.900 0.114 0.000 1.342 238 G CA -0.272 44.863 45.100 0.059 0.000 0.866 238 G HN -0.006 nan 8.290 nan 0.000 0.534 239 P HA -0.036 nan 4.420 nan 0.000 0.221 239 P C 0.930 178.427 177.300 0.330 0.000 1.145 239 P CA 1.714 64.968 63.100 0.257 0.000 0.795 239 P CB -0.030 31.825 31.700 0.259 0.000 0.775 240 D N 0.285 120.824 120.400 0.232 0.000 2.265 240 D HA -0.176 4.467 4.640 0.006 0.000 0.208 240 D C 1.927 178.333 176.300 0.176 0.000 0.977 240 D CA 1.037 55.169 54.000 0.220 0.000 0.871 240 D CB -0.329 40.551 40.800 0.133 0.000 0.925 240 D HN 0.270 nan 8.370 nan 0.000 0.485 241 E N 0.129 120.415 120.200 0.143 0.000 2.110 241 E HA -0.180 4.173 4.350 0.006 0.000 0.193 241 E C 1.810 178.446 176.600 0.060 0.000 0.988 241 E CA 0.812 57.264 56.400 0.088 0.000 0.804 241 E CB -0.507 29.242 29.700 0.081 0.000 0.745 241 E HN 0.322 nan 8.360 nan 0.000 0.458 242 F N -0.814 119.094 119.950 -0.071 0.000 2.163 242 F HA -0.073 4.457 4.527 0.006 0.000 0.297 242 F C 1.388 176.952 175.800 -0.394 0.000 1.094 242 F CA 1.290 59.123 58.000 -0.278 0.000 1.290 242 F CB -0.113 38.607 39.000 -0.467 0.000 1.017 242 F HN 0.053 nan 8.300 nan 0.000 0.483 243 Y N -0.267 120.176 120.300 0.239 0.000 2.517 243 Y HA 0.148 4.701 4.550 0.006 0.000 0.281 243 Y C 1.625 177.562 175.900 0.061 0.000 1.125 243 Y CA 0.656 58.852 58.100 0.159 0.000 1.283 243 Y CB -0.017 38.582 38.460 0.231 0.000 1.042 243 Y HN -0.007 nan 8.280 nan 0.000 0.547 244 K N -1.717 118.767 120.400 0.139 0.000 2.562 244 K HA 0.241 4.565 4.320 0.006 0.000 0.218 244 K C 1.168 177.787 176.600 0.030 0.000 1.374 244 K CA 0.330 56.668 56.287 0.085 0.000 0.996 244 K CB 0.889 33.452 32.500 0.105 0.000 1.127 244 K HN 0.157 nan 8.250 nan 0.000 0.603 245 G N 0.479 109.286 108.800 0.013 0.000 2.582 245 G HA2 0.022 3.985 3.960 0.006 0.000 0.232 245 G HA3 0.022 3.985 3.960 0.006 0.000 0.232 245 G C 0.856 175.731 174.900 -0.042 0.000 1.458 245 G CA -0.031 45.066 45.100 -0.006 0.000 1.062 245 G HN -0.093 nan 8.290 nan 0.000 0.566 246 T N 0.413 114.945 114.554 -0.036 0.000 2.759 246 T HA -0.122 4.232 4.350 0.006 0.000 0.269 246 T C 2.411 177.058 174.700 -0.087 0.000 1.042 246 T CA 1.263 63.336 62.100 -0.046 0.000 1.140 246 T CB -0.266 68.587 68.868 -0.024 0.000 0.864 246 T HN 0.305 nan 8.240 nan 0.000 0.455 247 I N 1.283 121.778 120.570 -0.125 0.000 2.226 247 I HA -0.185 3.988 4.170 0.006 0.000 0.245 247 I C 2.943 178.857 176.117 -0.337 0.000 1.100 247 I CA 1.102 62.263 61.300 -0.231 0.000 1.374 247 I CB -0.528 37.289 38.000 -0.305 0.000 1.057 247 I HN 0.196 nan 8.210 nan 0.000 0.413 248 A N 0.690 123.314 122.820 -0.327 0.000 1.908 248 A HA -0.243 4.081 4.320 0.006 0.000 0.218 248 A C 2.189 179.673 177.584 -0.167 0.000 1.181 248 A CA 1.844 53.709 52.037 -0.287 0.000 0.627 248 A CB -0.618 18.286 19.000 -0.161 0.000 0.818 248 A HN 0.474 nan 8.150 nan 0.000 0.445 249 E N -0.434 119.697 120.200 -0.114 0.000 2.077 249 E HA -0.244 4.109 4.350 0.006 0.000 0.193 249 E C 2.285 178.841 176.600 -0.074 0.000 0.989 249 E CA 1.459 57.816 56.400 -0.071 0.000 0.800 249 E CB -0.234 29.437 29.700 -0.049 0.000 0.746 249 E HN 0.750 nan 8.360 nan 0.000 0.452 250 Q N 0.332 120.077 119.800 -0.092 0.000 2.124 250 Q HA -0.130 4.213 4.340 0.006 0.000 0.202 250 Q C 2.256 178.209 176.000 -0.079 0.000 0.977 250 Q CA 1.042 56.800 55.803 -0.075 0.000 0.850 250 Q CB -0.046 28.647 28.738 -0.074 0.000 0.901 250 Q HN 0.348 nan 8.270 nan 0.000 0.429 251 I N 0.361 120.853 120.570 -0.131 0.000 2.202 251 I HA -0.242 3.931 4.170 0.006 0.000 0.242 251 I C 2.412 178.493 176.117 -0.060 0.000 1.091 251 I CA 0.848 62.080 61.300 -0.114 0.000 1.368 251 I CB -0.404 37.474 38.000 -0.204 0.000 1.058 251 I HN 0.157 nan 8.210 nan 0.000 0.410 252 A N 0.328 123.109 122.820 -0.065 0.000 1.908 252 A HA -0.264 4.059 4.320 0.006 0.000 0.218 252 A C 2.260 179.831 177.584 -0.022 0.000 1.181 252 A CA 1.657 53.674 52.037 -0.033 0.000 0.627 252 A CB -0.635 18.346 19.000 -0.031 0.000 0.818 252 A HN 0.478 nan 8.150 nan 0.000 0.445 253 Q N -0.447 119.337 119.800 -0.027 0.000 2.079 253 Q HA -0.107 4.236 4.340 0.006 0.000 0.200 253 Q C 1.234 177.224 176.000 -0.016 0.000 0.974 253 Q CA 0.961 56.751 55.803 -0.021 0.000 0.840 253 Q CB -0.147 28.578 28.738 -0.021 0.000 0.898 253 Q HN 0.740 nan 8.270 nan 0.000 0.430 257 K N 0.619 120.974 120.400 -0.075 0.000 2.432 257 K HA 0.178 4.501 4.320 0.006 0.000 0.196 257 K C 0.688 177.203 176.600 -0.141 0.000 1.038 257 K CA 0.794 57.031 56.287 -0.084 0.000 0.986 257 K CB 0.275 32.737 32.500 -0.062 0.000 0.782 257 K HN 0.120 nan 8.250 nan 0.000 0.485 258 N N -0.179 118.373 118.700 -0.248 0.000 2.299 258 N HA 0.065 4.808 4.740 0.006 0.000 0.246 258 N C 0.169 175.506 175.510 -0.287 0.000 1.254 258 N CA 0.452 53.266 53.050 -0.395 0.000 0.879 258 N CB 1.757 39.641 38.487 -1.004 0.000 1.214 258 N HN 0.254 nan 8.380 nan 0.000 0.510 259 G N 0.478 109.192 108.800 -0.142 0.000 2.143 259 G HA2 -0.236 3.727 3.960 0.006 0.000 0.248 259 G HA3 -0.236 3.727 3.960 0.006 0.000 0.248 259 G C 0.517 175.407 174.900 -0.016 0.000 0.991 259 G CA 0.147 45.210 45.100 -0.061 0.000 0.689 259 G HN 0.531 nan 8.290 nan 0.000 0.522 260 G N -1.337 107.455 108.800 -0.015 0.000 2.580 260 G HA2 0.599 4.563 3.960 0.006 0.000 0.278 260 G HA3 0.599 4.563 3.960 0.006 0.000 0.278 260 G C 1.014 175.934 174.900 0.035 0.000 1.212 260 G CA -0.299 44.841 45.100 0.067 0.000 0.939 260 G HN 0.513 nan 8.290 nan 0.000 0.513 261 L N -0.300 120.950 121.223 0.045 0.000 2.609 261 L HA 0.309 4.652 4.340 0.006 0.000 0.230 261 L C 0.827 177.717 176.870 0.033 0.000 1.064 261 L CA -0.101 54.755 54.840 0.027 0.000 0.873 261 L CB -0.028 42.040 42.059 0.016 0.000 1.139 261 L HN 0.323 nan 8.230 nan 0.000 0.490 262 I N 1.923 122.519 120.570 0.044 0.000 2.742 262 I HA -0.046 4.127 4.170 0.006 0.000 0.287 262 I C 0.826 176.961 176.117 0.030 0.000 1.186 262 I CA 0.439 61.766 61.300 0.044 0.000 1.417 262 I CB 0.293 38.318 38.000 0.042 0.000 1.377 262 I HN 0.238 nan 8.210 nan 0.000 0.556 263 T N 2.259 116.835 114.554 0.037 0.000 2.938 263 T HA 0.379 4.732 4.350 0.006 0.000 0.285 263 T C 0.840 175.560 174.700 0.033 0.000 1.028 263 T CA -1.001 61.115 62.100 0.027 0.000 1.005 263 T CB 1.829 70.714 68.868 0.028 0.000 1.157 263 T HN 0.489 nan 8.240 nan 0.000 0.550 264 K N 0.238 120.652 120.400 0.024 0.000 2.147 264 K HA -0.084 4.239 4.320 0.006 0.000 0.205 264 K C 2.133 178.768 176.600 0.058 0.000 1.049 264 K CA 1.407 57.712 56.287 0.030 0.000 0.936 264 K CB -0.060 32.451 32.500 0.018 0.000 0.722 264 K HN 0.671 nan 8.250 nan 0.000 0.446 265 E N 1.003 121.235 120.200 0.054 0.000 2.077 265 E HA -0.175 4.179 4.350 0.006 0.000 0.193 265 E C 1.599 178.252 176.600 0.088 0.000 0.989 265 E CA 0.984 57.421 56.400 0.062 0.000 0.800 265 E CB -0.015 29.714 29.700 0.048 0.000 0.746 265 E HN 0.278 nan 8.360 nan 0.000 0.452 266 D N 0.983 121.440 120.400 0.094 0.000 2.104 266 D HA -0.150 4.493 4.640 0.006 0.000 0.194 266 D C 2.171 178.590 176.300 0.198 0.000 0.994 266 D CA 0.919 54.997 54.000 0.130 0.000 0.830 266 D CB -0.233 40.638 40.800 0.117 0.000 0.959 266 D HN 0.138 nan 8.370 nan 0.000 0.452 267 L N 0.769 122.109 121.223 0.196 0.000 2.046 267 L HA -0.147 4.196 4.340 0.006 0.000 0.208 267 L C 2.526 179.613 176.870 0.362 0.000 1.077 267 L CA 1.192 56.224 54.840 0.319 0.000 0.747 267 L CB -0.350 41.816 42.059 0.177 0.000 0.896 267 L HN -0.033 nan 8.230 nan 0.000 0.432 268 A N -0.435 122.513 122.820 0.214 0.000 2.067 268 A HA -0.004 4.320 4.320 0.006 0.000 0.219 268 A C 2.317 179.971 177.584 0.116 0.000 1.158 268 A CA 1.432 53.568 52.037 0.166 0.000 0.661 268 A CB -0.468 18.596 19.000 0.107 0.000 0.801 268 A HN 0.390 nan 8.150 nan 0.000 0.452 269 A N -2.086 120.806 122.820 0.119 0.000 2.238 269 A HA 0.301 4.625 4.320 0.006 0.000 0.210 269 A C 0.716 178.318 177.584 0.031 0.000 1.179 269 A CA -0.281 51.794 52.037 0.064 0.000 0.827 269 A CB -0.412 18.627 19.000 0.066 0.000 0.856 269 A HN 0.498 nan 8.150 nan 0.000 0.488 270 Y N 2.169 122.470 120.300 0.000 0.000 2.497 270 Y HA 0.316 4.869 4.550 0.006 0.000 0.334 270 Y C 0.398 176.192 175.900 -0.177 0.000 1.199 270 Y CA 0.431 58.496 58.100 -0.059 0.000 1.425 270 Y CB 0.480 38.926 38.460 -0.023 0.000 1.291 270 Y HN 0.347 nan 8.280 nan 0.000 0.562 271 K N 4.514 124.252 120.400 -1.103 0.000 2.535 271 K HA 0.829 5.152 4.320 0.006 0.000 0.251 271 K C -1.728 174.465 176.600 -0.678 0.000 0.942 271 K CA -0.973 54.934 56.287 -0.633 0.000 0.798 271 K CB 1.531 33.836 32.500 -0.324 0.000 1.267 271 K HN 0.630 nan 8.250 nan 0.000 0.434 272 A N 2.267 124.955 122.820 -0.220 0.000 2.322 272 A HA 0.582 4.906 4.320 0.006 0.000 0.269 272 A C -0.478 177.086 177.584 -0.033 0.000 1.094 272 A CA -0.623 51.413 52.037 -0.001 0.000 0.807 272 A CB 0.761 19.840 19.000 0.131 0.000 1.047 272 A HN 0.467 nan 8.150 nan 0.000 0.487 273 V N 1.869 121.797 119.914 0.023 0.000 2.577 273 V HA 0.310 4.434 4.120 0.006 0.000 0.303 273 V C -0.047 176.094 176.094 0.077 0.000 1.042 273 V CA -0.612 61.703 62.300 0.025 0.000 0.872 273 V CB 1.503 33.328 31.823 0.003 0.000 0.998 273 V HN 1.039 nan 8.190 nan 0.000 0.423 274 E N 4.992 125.237 120.200 0.076 0.000 2.289 274 E HA 0.525 4.879 4.350 0.006 0.000 0.278 274 E C -0.429 176.211 176.600 0.067 0.000 1.032 274 E CA -0.402 56.058 56.400 0.101 0.000 0.854 274 E CB 0.807 30.579 29.700 0.121 0.000 1.046 274 E HN 0.600 nan 8.360 nan 0.000 0.409 275 R N 2.177 122.714 120.500 0.062 0.000 2.867 275 R HA 0.361 4.705 4.340 0.006 0.000 0.268 275 R C -0.863 175.433 176.300 -0.006 0.000 1.014 275 R CA -0.952 55.159 56.100 0.018 0.000 0.946 275 R CB 1.893 32.200 30.300 0.011 0.000 1.208 275 R HN 0.435 nan 8.270 nan 0.000 0.477 276 T N 3.518 118.040 114.554 -0.053 0.000 2.851 276 T HA 0.185 4.538 4.350 0.006 0.000 0.298 276 T C -2.236 172.403 174.700 -0.102 0.000 0.977 276 T CA -1.049 61.009 62.100 -0.071 0.000 1.126 276 T CB 0.777 69.579 68.868 -0.110 0.000 0.916 276 T HN 0.221 nan 8.240 nan 0.000 0.529 277 P HA 0.192 nan 4.420 nan 0.000 0.270 277 P C -0.313 176.937 177.300 -0.084 0.000 1.223 277 P CA -0.534 62.556 63.100 -0.017 0.000 0.785 277 P CB 0.453 32.226 31.700 0.121 0.000 0.923 278 I N 1.507 122.007 120.570 -0.117 0.000 2.396 278 I HA 0.293 4.466 4.170 0.006 0.000 0.292 278 I C 0.725 176.773 176.117 -0.114 0.000 0.999 278 I CA 0.390 61.595 61.300 -0.159 0.000 1.310 278 I CB 0.804 38.708 38.000 -0.161 0.000 1.404 278 I HN 0.482 nan 8.210 nan 0.000 0.496 279 S N 4.084 119.698 115.700 -0.144 0.000 2.638 279 S HA 0.962 5.435 4.470 0.006 0.000 0.274 279 S C -0.546 173.940 174.600 -0.191 0.000 1.157 279 S CA -0.614 57.407 58.200 -0.298 0.000 0.826 279 S CB 2.421 65.185 63.200 -0.726 0.000 1.139 279 S HN 0.867 nan 8.310 nan 0.000 0.474 280 G N -0.328 108.339 108.800 -0.221 0.000 2.721 280 G HA2 0.594 4.558 3.960 0.006 0.000 0.296 280 G HA3 0.594 4.558 3.960 0.006 0.000 0.296 280 G C -2.303 172.558 174.900 -0.066 0.000 1.383 280 G CA -0.489 44.557 45.100 -0.090 0.000 0.788 280 G HN 0.743 nan 8.290 nan 0.000 0.500 281 D N -0.791 119.622 120.400 0.021 0.000 2.593 281 D HA 0.438 5.081 4.640 0.006 0.000 0.251 281 D C -1.830 174.570 176.300 0.167 0.000 1.140 281 D CA -0.407 53.636 54.000 0.072 0.000 0.855 281 D CB 2.132 42.957 40.800 0.041 0.000 1.267 281 D HN 0.223 nan 8.370 nan 0.000 0.532 282 Y N 4.426 124.766 120.300 0.066 0.000 2.376 282 Y HA 0.278 4.831 4.550 0.005 0.000 0.326 282 Y C 0.409 176.404 175.900 0.158 0.000 0.970 282 Y CA -0.645 57.501 58.100 0.077 0.000 1.248 282 Y CB 0.554 39.041 38.460 0.045 0.000 1.117 282 Y HN 0.531 nan 8.280 nan 0.000 0.476 283 R N 3.949 124.330 120.500 -0.198 0.000 3.516 283 R HA -0.249 4.094 4.340 0.006 0.000 0.271 283 R C 1.009 177.346 176.300 0.062 0.000 1.098 283 R CA 1.074 57.094 56.100 -0.133 0.000 0.732 283 R CB -1.924 28.212 30.300 -0.274 0.000 1.152 283 R HN 1.346 nan 8.270 nan 0.000 0.455 284 G N -1.897 106.931 108.800 0.047 0.000 2.175 284 G HA2 -0.354 3.609 3.960 0.006 0.000 0.244 284 G HA3 -0.354 3.609 3.960 0.006 0.000 0.244 284 G C -0.087 174.772 174.900 -0.067 0.000 0.982 284 G CA 0.308 45.389 45.100 -0.030 0.000 0.641 284 G HN 0.393 nan 8.290 nan 0.000 0.527 285 Y N 0.530 120.855 120.300 0.042 0.000 2.361 285 Y HA 0.660 5.214 4.550 0.007 0.000 0.332 285 Y C 0.567 176.509 175.900 0.071 0.000 1.101 285 Y CA -0.799 57.345 58.100 0.073 0.000 1.137 285 Y CB 1.482 40.009 38.460 0.111 0.000 1.207 285 Y HN 0.098 nan 8.280 nan 0.000 0.463 286 Q N 1.737 121.658 119.800 0.202 0.000 2.271 286 Q HA 0.554 4.897 4.340 0.006 0.000 0.258 286 Q C -1.219 174.817 176.000 0.061 0.000 0.936 286 Q CA -0.600 55.249 55.803 0.077 0.000 0.909 286 Q CB 1.860 30.647 28.738 0.081 0.000 1.253 286 Q HN 0.422 nan 8.270 nan 0.000 0.440 287 V N 3.629 123.481 119.914 -0.102 0.000 2.417 287 V HA 0.440 4.563 4.120 0.006 0.000 0.291 287 V C -1.127 174.815 176.094 -0.255 0.000 1.024 287 V CA -0.776 61.484 62.300 -0.066 0.000 0.861 287 V CB 0.572 32.371 31.823 -0.039 0.000 0.985 287 V HN 0.657 nan 8.190 nan 0.000 0.436 288 Y N 2.571 122.874 120.300 0.004 0.000 2.364 288 Y HA 0.732 5.284 4.550 0.003 0.000 0.340 288 Y C 0.473 176.349 175.900 -0.039 0.000 0.975 288 Y CA -0.100 57.989 58.100 -0.019 0.000 1.089 288 Y CB 2.325 40.775 38.460 -0.017 0.000 1.192 288 Y HN 0.653 nan 8.280 nan 0.000 0.454 292 P HA 0.099 nan 4.420 nan 0.000 0.267 292 P C -1.671 175.646 177.300 0.028 0.000 1.200 292 P CA -0.588 62.488 63.100 -0.039 0.000 0.772 292 P CB -0.122 31.579 31.700 0.002 0.000 0.855 293 P HA -0.085 nan 4.420 nan 0.000 0.242 293 P C 0.161 177.515 177.300 0.090 0.000 1.198 293 P CA 0.975 64.162 63.100 0.146 0.000 0.756 293 P CB 0.306 32.139 31.700 0.222 0.000 0.911 294 S N 0.023 115.646 115.700 -0.128 0.000 2.608 294 S HA 0.358 4.832 4.470 0.006 0.000 0.291 294 S C 1.240 175.732 174.600 -0.180 0.000 1.146 294 S CA -0.301 57.724 58.200 -0.291 0.000 1.043 294 S CB 0.976 63.685 63.200 -0.818 0.000 1.037 294 S HN 0.097 nan 8.310 nan 0.000 0.520 295 S N 2.769 118.403 115.700 -0.111 0.000 2.524 295 S HA 0.205 4.678 4.470 0.006 0.000 0.215 295 S C 1.773 176.310 174.600 -0.105 0.000 0.986 295 S CA 0.282 58.440 58.200 -0.070 0.000 0.911 295 S CB -0.293 62.973 63.200 0.110 0.000 0.805 295 S HN 0.833 nan 8.310 nan 0.000 0.501 296 G N 2.389 111.108 108.800 -0.135 0.000 2.514 296 G HA2 -0.020 3.944 3.960 0.006 0.000 0.217 296 G HA3 -0.020 3.944 3.960 0.006 0.000 0.217 296 G C 1.416 176.239 174.900 -0.129 0.000 1.198 296 G CA 0.751 45.779 45.100 -0.120 0.000 0.780 296 G HN 0.616 nan 8.290 nan 0.000 0.565 297 G N 0.897 109.597 108.800 -0.167 0.000 2.446 297 G HA2 -0.201 3.763 3.960 0.006 0.000 0.217 297 G HA3 -0.201 3.763 3.960 0.006 0.000 0.217 297 G C 1.825 176.642 174.900 -0.139 0.000 1.168 297 G CA 0.928 45.944 45.100 -0.140 0.000 0.771 297 G HN 0.445 nan 8.290 nan 0.000 0.551 298 I N 0.103 120.554 120.570 -0.197 0.000 2.163 298 I HA -0.199 3.975 4.170 0.006 0.000 0.243 298 I C 2.573 178.537 176.117 -0.254 0.000 1.085 298 I CA 1.192 62.351 61.300 -0.234 0.000 1.347 298 I CB -0.277 37.517 38.000 -0.343 0.000 1.044 298 I HN 0.191 nan 8.210 nan 0.000 0.408 299 H N 0.072 119.099 119.070 -0.072 0.000 2.470 299 H HA 0.058 4.617 4.556 0.006 0.000 0.289 299 H C 2.373 177.640 175.328 -0.101 0.000 1.033 299 H CA 1.051 57.035 56.048 -0.105 0.000 1.331 299 H CB -0.028 29.604 29.762 -0.217 0.000 1.414 299 H HN 0.366 nan 8.280 nan 0.000 0.545 300 I N 0.047 120.608 120.570 -0.014 0.000 2.202 300 I HA -0.207 3.966 4.170 0.006 0.000 0.242 300 I C 2.371 178.451 176.117 -0.062 0.000 1.091 300 I CA 0.682 61.954 61.300 -0.047 0.000 1.368 300 I CB -0.099 37.863 38.000 -0.064 0.000 1.058 300 I HN -0.006 nan 8.210 nan 0.000 0.410 301 V N 0.513 120.394 119.914 -0.055 0.000 2.358 301 V HA -0.316 3.807 4.120 0.006 0.000 0.246 301 V C 2.454 178.542 176.094 -0.011 0.000 1.047 301 V CA 2.013 64.288 62.300 -0.041 0.000 1.035 301 V CB -0.713 31.090 31.823 -0.034 0.000 0.658 301 V HN 0.519 nan 8.190 nan 0.000 0.452 302 Q N -0.061 119.745 119.800 0.010 0.000 2.030 302 Q HA -0.223 4.120 4.340 0.006 0.000 0.204 302 Q C 2.248 178.260 176.000 0.019 0.000 0.986 302 Q CA 2.342 58.169 55.803 0.039 0.000 0.843 302 Q CB -0.214 28.590 28.738 0.110 0.000 0.904 302 Q HN 0.639 nan 8.270 nan 0.000 0.420 303 I N 0.652 121.231 120.570 0.015 0.000 2.226 303 I HA -0.308 3.866 4.170 0.006 0.000 0.245 303 I C 2.336 178.441 176.117 -0.020 0.000 1.100 303 I CA 0.884 62.185 61.300 0.002 0.000 1.374 303 I CB -0.266 37.730 38.000 -0.007 0.000 1.057 303 I HN 0.286 nan 8.210 nan 0.000 0.413 304 L N 0.518 121.689 121.223 -0.085 0.000 2.042 304 L HA -0.236 4.107 4.340 0.006 0.000 0.210 304 L C 2.326 179.257 176.870 0.101 0.000 1.076 304 L CA 1.246 55.978 54.840 -0.180 0.000 0.749 304 L CB -0.732 41.116 42.059 -0.352 0.000 0.893 304 L HN 0.334 nan 8.230 nan 0.000 0.432 305 N N 0.283 119.033 118.700 0.083 0.000 2.149 305 N HA -0.159 4.584 4.740 0.006 0.000 0.188 305 N C 1.841 177.407 175.510 0.093 0.000 1.019 305 N CA 1.380 54.490 53.050 0.100 0.000 0.857 305 N CB -0.222 38.285 38.487 0.032 0.000 0.997 305 N HN 0.336 nan 8.380 nan 0.000 0.426 306 I N 0.814 121.427 120.570 0.072 0.000 2.163 306 I HA -0.211 3.962 4.170 0.006 0.000 0.240 306 I C 1.972 178.255 176.117 0.277 0.000 1.081 306 I CA 0.801 62.163 61.300 0.104 0.000 1.353 306 I CB -0.272 37.764 38.000 0.060 0.000 1.054 306 I HN 0.046 nan 8.210 nan 0.000 0.407 307 L N 0.374 121.762 121.223 0.275 0.000 2.191 307 L HA -0.218 4.125 4.340 0.006 0.000 0.212 307 L C 2.474 179.627 176.870 0.472 0.000 1.103 307 L CA 1.236 56.313 54.840 0.395 0.000 0.769 307 L CB -0.710 41.498 42.059 0.248 0.000 0.908 307 L HN 0.351 nan 8.230 nan 0.000 0.438 308 E N 0.626 121.071 120.200 0.408 0.000 2.267 308 E HA -0.213 4.141 4.350 0.006 0.000 0.197 308 E C 1.530 178.164 176.600 0.056 0.000 0.998 308 E CA 0.809 57.327 56.400 0.196 0.000 0.830 308 E CB 0.117 29.892 29.700 0.126 0.000 0.751 308 E HN 0.511 nan 8.360 nan 0.000 0.491 309 N N -0.377 118.341 118.700 0.029 0.000 2.521 309 N HA -0.015 4.728 4.740 0.006 0.000 0.188 309 N C -0.630 174.603 175.510 -0.461 0.000 1.146 309 N CA 0.573 53.472 53.050 -0.252 0.000 0.893 309 N CB 0.267 38.511 38.487 -0.404 0.000 0.975 309 N HN 0.036 nan 8.380 nan 0.000 0.451 310 F N -0.035 119.948 119.950 0.055 0.000 2.561 310 F HA 0.290 4.820 4.527 0.006 0.000 0.321 310 F C 0.777 176.585 175.800 0.013 0.000 1.065 310 F CA -1.234 56.816 58.000 0.083 0.000 0.934 310 F CB 1.216 40.331 39.000 0.193 0.000 1.215 310 F HN -0.256 nan 8.300 nan 0.000 0.471 314 K N 0.523 120.851 120.400 -0.122 0.000 2.026 314 K HA -0.108 4.215 4.320 0.006 0.000 0.208 314 K C 1.604 178.162 176.600 -0.071 0.000 1.048 314 K CA 1.871 58.065 56.287 -0.155 0.000 0.929 314 K CB -0.216 32.101 32.500 -0.305 0.000 0.713 314 K HN 0.258 nan 8.250 nan 0.000 0.439 315 Y N 0.259 120.585 120.300 0.043 0.000 2.145 315 Y HA -0.065 4.489 4.550 0.006 0.000 0.286 315 Y C 1.398 177.314 175.900 0.027 0.000 1.145 315 Y CA 0.357 58.472 58.100 0.026 0.000 1.148 315 Y CB -0.194 38.273 38.460 0.011 0.000 0.981 315 Y HN 0.409 nan 8.280 nan 0.000 0.507 316 G N 0.263 109.178 108.800 0.192 0.000 2.733 316 G HA2 -0.300 3.663 3.960 0.006 0.000 0.686 316 G HA3 -0.300 3.663 3.960 0.006 0.000 0.686 316 G C -0.746 174.242 174.900 0.147 0.000 1.373 316 G CA -0.582 44.612 45.100 0.157 0.000 0.838 316 G HN 0.248 nan 8.290 nan 0.000 0.588 317 F N 1.747 121.728 119.950 0.053 0.000 2.563 317 F HA 0.405 4.936 4.527 0.005 0.000 0.363 317 F C 1.677 177.493 175.800 0.028 0.000 1.123 317 F CA 1.874 59.895 58.000 0.035 0.000 1.307 317 F CB 0.757 39.771 39.000 0.024 0.000 1.115 317 F HN 2.224 nan 8.300 nan 0.000 0.592 318 G N 3.199 111.487 108.800 -0.853 0.000 2.166 318 G HA2 -0.275 3.688 3.960 0.006 0.000 0.260 318 G HA3 -0.275 3.688 3.960 0.006 0.000 0.260 318 G C 0.030 174.824 174.900 -0.176 0.000 0.986 318 G CA 0.405 45.235 45.100 -0.450 0.000 0.683 318 G HN 1.196 nan 8.290 nan 0.000 0.527 319 S N -0.863 114.751 115.700 -0.144 0.000 2.585 319 S HA 0.787 5.261 4.470 0.006 0.000 0.277 319 S C 1.559 176.080 174.600 -0.131 0.000 1.241 319 S CA 0.384 58.538 58.200 -0.078 0.000 1.041 319 S CB 2.039 65.235 63.200 -0.006 0.000 0.987 319 S HN 1.578 nan 8.310 nan 0.000 0.512 320 A N 1.809 124.560 122.820 -0.115 0.000 1.933 320 A HA -0.102 4.221 4.320 0.006 0.000 0.218 320 A C 1.730 179.195 177.584 -0.198 0.000 1.175 320 A CA 1.703 53.658 52.037 -0.137 0.000 0.628 320 A CB -0.912 18.026 19.000 -0.104 0.000 0.814 320 A HN 0.875 nan 8.150 nan 0.000 0.444 321 D N 0.341 120.585 120.400 -0.259 0.000 2.097 321 D HA 0.077 4.720 4.640 0.006 0.000 0.195 321 D C 1.492 177.495 176.300 -0.495 0.000 0.989 321 D CA 1.193 54.907 54.000 -0.477 0.000 0.827 321 D CB -0.668 39.645 40.800 -0.811 0.000 0.966 321 D HN 0.468 nan 8.370 nan 0.000 0.456 328 E N 1.052 121.225 120.200 -0.045 0.000 2.051 328 E HA -0.080 4.273 4.350 0.006 0.000 0.192 328 E C 2.251 178.935 176.600 0.139 0.000 0.991 328 E CA 1.526 57.936 56.400 0.016 0.000 0.799 328 E CB -0.533 29.190 29.700 0.039 0.000 0.748 328 E HN 0.694 nan 8.360 nan 0.000 0.449 329 A N 1.445 124.330 122.820 0.109 0.000 1.908 329 A HA -0.235 4.088 4.320 0.006 0.000 0.218 329 A C 2.061 179.747 177.584 0.171 0.000 1.181 329 A CA 1.770 53.908 52.037 0.168 0.000 0.627 329 A CB -0.544 18.489 19.000 0.055 0.000 0.818 329 A HN 0.237 nan 8.150 nan 0.000 0.445 330 E N -0.208 120.054 120.200 0.104 0.000 2.110 330 E HA -0.198 4.155 4.350 0.006 0.000 0.193 330 E C 2.027 178.737 176.600 0.183 0.000 0.988 330 E CA 1.370 57.862 56.400 0.152 0.000 0.804 330 E CB -0.131 29.658 29.700 0.148 0.000 0.745 330 E HN 0.612 nan 8.360 nan 0.000 0.458 331 K N 0.058 120.482 120.400 0.040 0.000 2.009 331 K HA -0.198 4.125 4.320 0.006 0.000 0.210 331 K C 2.006 178.547 176.600 -0.098 0.000 1.049 331 K CA 1.696 57.926 56.287 -0.094 0.000 0.929 331 K CB -0.298 32.017 32.500 -0.307 0.000 0.714 331 K HN 0.182 nan 8.250 nan 0.000 0.440 332 Y N 0.568 120.891 120.300 0.038 0.000 2.224 332 Y HA -0.218 4.336 4.550 0.006 0.000 0.289 332 Y C 2.463 178.388 175.900 0.041 0.000 1.146 332 Y CA 1.138 59.261 58.100 0.039 0.000 1.182 332 Y CB -0.555 37.906 38.460 0.001 0.000 0.983 332 Y HN 0.122 nan 8.280 nan 0.000 0.524 333 A N -0.676 122.225 122.820 0.136 0.000 1.877 333 A HA -0.202 4.121 4.320 0.006 0.000 0.216 333 A C 1.841 179.204 177.584 -0.369 0.000 1.186 333 A CA 1.553 53.552 52.037 -0.064 0.000 0.620 333 A CB -1.231 17.685 19.000 -0.139 0.000 0.822 333 A HN 0.523 nan 8.150 nan 0.000 0.443 334 Y N -0.132 120.041 120.300 -0.211 0.000 2.352 334 Y HA -0.008 4.546 4.550 0.006 0.000 0.292 334 Y C 2.804 178.628 175.900 -0.127 0.000 1.136 334 Y CA 0.730 58.695 58.100 -0.224 0.000 1.227 334 Y CB -0.297 38.070 38.460 -0.155 0.000 0.991 334 Y HN 0.347 nan 8.280 nan 0.000 0.545 335 A N 0.021 122.879 122.820 0.063 0.000 1.898 335 A HA -0.168 4.156 4.320 0.006 0.000 0.216 335 A C 1.850 179.477 177.584 0.072 0.000 1.181 335 A CA 1.935 54.004 52.037 0.053 0.000 0.620 335 A CB -0.603 18.429 19.000 0.054 0.000 0.819 335 A HN 0.298 nan 8.150 nan 0.000 0.442 336 D N -0.736 119.754 120.400 0.150 0.000 2.144 336 D HA -0.141 4.503 4.640 0.006 0.000 0.199 336 D C 2.035 178.484 176.300 0.250 0.000 0.984 336 D CA 1.119 55.303 54.000 0.307 0.000 0.834 336 D CB -0.350 40.739 40.800 0.481 0.000 0.955 336 D HN 0.498 nan 8.370 nan 0.000 0.465 337 R N 0.820 121.366 120.500 0.077 0.000 2.091 337 R HA -0.148 4.196 4.340 0.006 0.000 0.238 337 R C 2.121 178.474 176.300 0.089 0.000 1.136 337 R CA 1.791 57.964 56.100 0.121 0.000 0.959 337 R CB -0.120 30.059 30.300 -0.201 0.000 0.856 337 R HN 0.216 nan 8.270 nan 0.000 0.437 338 S N -0.671 115.045 115.700 0.027 0.000 2.474 338 S HA -0.129 4.344 4.470 0.006 0.000 0.235 338 S C 1.647 176.211 174.600 -0.060 0.000 0.997 338 S CA 1.359 59.559 58.200 -0.001 0.000 0.949 338 S CB 0.177 63.373 63.200 -0.006 0.000 0.766 338 S HN 0.464 nan 8.310 nan 0.000 0.517 339 E N 0.038 120.144 120.200 -0.156 0.000 2.256 339 E HA 0.197 4.551 4.350 0.006 0.000 0.198 339 E C 0.871 177.255 176.600 -0.359 0.000 0.908 339 E CA 0.382 56.563 56.400 -0.365 0.000 0.915 339 E CB -0.185 29.084 29.700 -0.719 0.000 0.890 339 E HN 0.610 nan 8.360 nan 0.000 0.484 340 Y N -0.090 120.263 120.300 0.089 0.000 2.458 340 Y HA 0.350 4.904 4.550 0.007 0.000 0.254 340 Y C 0.279 176.231 175.900 0.087 0.000 1.120 340 Y CA -0.276 57.874 58.100 0.083 0.000 1.282 340 Y CB 0.602 39.110 38.460 0.080 0.000 1.109 340 Y HN -0.024 nan 8.280 nan 0.000 0.526 341 L N 0.518 121.868 121.223 0.211 0.000 2.307 341 L HA 0.693 5.037 4.340 0.006 0.000 0.282 341 L C 0.480 177.420 176.870 0.117 0.000 1.051 341 L CA 0.123 55.060 54.840 0.160 0.000 0.804 341 L CB 0.841 43.001 42.059 0.168 0.000 1.197 341 L HN 0.303 nan 8.230 nan 0.000 0.431 342 G N 2.063 110.928 108.800 0.109 0.000 2.430 342 G HA2 0.097 4.061 3.960 0.006 0.000 0.300 342 G HA3 0.097 4.061 3.960 0.006 0.000 0.300 342 G C -1.521 173.445 174.900 0.110 0.000 1.330 342 G CA -0.616 44.542 45.100 0.096 0.000 0.813 342 G HN 0.408 nan 8.290 nan 0.000 0.487 343 D N 1.084 121.552 120.400 0.113 0.000 2.412 343 D HA 0.154 4.798 4.640 0.006 0.000 0.257 343 D C -0.600 175.826 176.300 0.211 0.000 1.217 343 D CA -1.474 52.623 54.000 0.161 0.000 0.897 343 D CB 1.660 42.556 40.800 0.160 0.000 1.132 343 D HN 0.056 nan 8.370 nan 0.000 0.493 344 P HA -0.106 nan 4.420 nan 0.000 0.225 344 P C 0.302 177.678 177.300 0.127 0.000 1.148 344 P CA 0.633 63.813 63.100 0.134 0.000 0.779 344 P CB 0.470 32.220 31.700 0.083 0.000 0.780 345 D N -1.479 119.020 120.400 0.165 0.000 2.363 345 D HA 0.018 4.661 4.640 0.006 0.000 0.220 345 D C 1.129 177.337 176.300 -0.153 0.000 0.994 345 D CA 0.752 54.765 54.000 0.022 0.000 0.890 345 D CB -0.272 40.539 40.800 0.018 0.000 0.906 345 D HN 0.268 nan 8.370 nan 0.000 0.530 346 F N -0.598 119.375 119.950 0.038 0.000 2.747 346 F HA 0.199 4.730 4.527 0.006 0.000 0.305 346 F C 0.592 176.418 175.800 0.044 0.000 1.065 346 F CA -0.214 57.809 58.000 0.038 0.000 1.230 346 F CB 0.947 39.971 39.000 0.038 0.000 1.027 346 F HN -0.299 nan 8.300 nan 0.000 0.607 347 V N 0.574 120.627 119.914 0.230 0.000 2.925 347 V HA 0.405 4.528 4.120 0.006 0.000 0.311 347 V C -0.940 175.236 176.094 0.136 0.000 1.104 347 V CA -1.042 61.354 62.300 0.160 0.000 0.954 347 V CB 2.122 34.038 31.823 0.156 0.000 1.022 347 V HN 0.033 nan 8.190 nan 0.000 0.427 348 K N 4.355 124.824 120.400 0.116 0.000 2.316 348 K HA 0.542 4.865 4.320 0.006 0.000 0.289 348 K C -1.089 175.592 176.600 0.135 0.000 1.070 348 K CA -0.358 55.998 56.287 0.115 0.000 0.928 348 K CB 1.093 33.643 32.500 0.083 0.000 1.039 348 K HN 0.581 nan 8.250 nan 0.000 0.480 349 V N 7.566 127.582 119.914 0.170 0.000 2.432 349 V HA 0.214 4.338 4.120 0.006 0.000 0.275 349 V C -1.716 174.475 176.094 0.162 0.000 1.043 349 V CA -1.571 60.840 62.300 0.184 0.000 0.925 349 V CB 1.258 33.201 31.823 0.201 0.000 0.985 349 V HN 0.823 nan 8.190 nan 0.000 0.466 350 P HA 0.025 nan 4.420 nan 0.000 0.225 350 P C 1.075 178.280 177.300 -0.159 0.000 1.768 350 P CA -0.247 62.759 63.100 -0.156 0.000 0.943 350 P CB -0.150 31.376 31.700 -0.290 0.000 1.936 351 W N 1.614 122.863 121.300 -0.084 0.000 2.374 351 W HA -0.173 4.488 4.660 0.002 0.000 0.288 351 W C 0.745 177.215 176.519 -0.081 0.000 1.218 351 W CA 0.583 57.876 57.345 -0.087 0.000 1.245 351 W CB -1.501 27.919 29.460 -0.068 0.000 1.126 351 W HN 0.098 nan 8.180 nan 0.000 0.545 352 Q N 1.610 120.842 119.800 -0.946 0.000 2.050 352 Q HA -0.071 4.272 4.340 0.006 0.000 0.202 352 Q C 2.831 178.619 176.000 -0.353 0.000 0.980 352 Q CA 2.844 58.158 55.803 -0.815 0.000 0.840 352 Q CB -1.014 27.114 28.738 -1.015 0.000 0.898 352 Q HN 0.320 nan 8.270 nan 0.000 0.424 353 A N 0.625 123.241 122.820 -0.339 0.000 1.877 353 A HA -0.141 4.183 4.320 0.006 0.000 0.216 353 A C 2.082 179.520 177.584 -0.243 0.000 1.186 353 A CA 1.207 53.084 52.037 -0.266 0.000 0.620 353 A CB -0.783 18.020 19.000 -0.328 0.000 0.822 353 A HN 0.336 nan 8.150 nan 0.000 0.443 354 L N -0.050 121.059 121.223 -0.190 0.000 2.191 354 L HA -0.119 4.225 4.340 0.006 0.000 0.212 354 L C 2.241 179.172 176.870 0.102 0.000 1.103 354 L CA 1.621 56.456 54.840 -0.007 0.000 0.769 354 L CB -0.474 41.587 42.059 0.003 0.000 0.908 354 L HN 0.646 nan 8.230 nan 0.000 0.438 355 T N -4.632 109.948 114.554 0.043 0.000 3.134 355 T HA 0.067 4.420 4.350 0.006 0.000 0.260 355 T C 0.650 175.366 174.700 0.028 0.000 1.027 355 T CA -0.474 61.660 62.100 0.057 0.000 0.913 355 T CB -0.381 68.546 68.868 0.098 0.000 1.046 355 T HN 0.092 nan 8.240 nan 0.000 0.553 356 N N 1.890 120.592 118.700 0.002 0.000 2.497 356 N HA 0.137 4.881 4.740 0.006 0.000 0.271 356 N C 0.808 176.295 175.510 -0.037 0.000 1.142 356 N CA -0.090 52.944 53.050 -0.027 0.000 0.965 356 N CB 1.160 39.612 38.487 -0.058 0.000 1.077 356 N HN 0.281 nan 8.380 nan 0.000 0.462 357 K N 2.640 123.023 120.400 -0.027 0.000 2.211 357 K HA -0.078 4.245 4.320 0.006 0.000 0.203 357 K C 1.625 178.180 176.600 -0.074 0.000 1.050 357 K CA 1.240 57.504 56.287 -0.038 0.000 0.945 357 K CB 0.039 32.532 32.500 -0.012 0.000 0.732 357 K HN 0.633 nan 8.250 nan 0.000 0.451 358 A N 0.681 123.464 122.820 -0.062 0.000 1.930 358 A HA -0.186 4.137 4.320 0.006 0.000 0.217 358 A C 2.008 179.437 177.584 -0.259 0.000 1.175 358 A CA 1.077 53.092 52.037 -0.037 0.000 0.627 358 A CB -0.587 18.512 19.000 0.164 0.000 0.815 358 A HN 0.392 nan 8.150 nan 0.000 0.443 359 Y N 0.804 120.621 120.300 -0.806 0.000 2.200 359 Y HA -0.026 4.527 4.550 0.005 0.000 0.290 359 Y C 2.581 178.215 175.900 -0.443 0.000 1.137 359 Y CA 0.925 58.363 58.100 -1.104 0.000 1.163 359 Y CB -0.764 37.055 38.460 -1.068 0.000 0.988 359 Y HN 0.288 nan 8.280 nan 0.000 0.518 360 A N 0.301 122.881 122.820 -0.401 0.000 1.933 360 A HA -0.223 4.100 4.320 0.006 0.000 0.218 360 A C 2.203 179.625 177.584 -0.270 0.000 1.175 360 A CA 2.044 53.872 52.037 -0.349 0.000 0.628 360 A CB -0.702 18.207 19.000 -0.152 0.000 0.814 360 A HN 0.406 nan 8.150 nan 0.000 0.444 361 K N 1.031 121.312 120.400 -0.197 0.000 2.097 361 K HA -0.121 4.203 4.320 0.006 0.000 0.206 361 K C 2.187 178.699 176.600 -0.147 0.000 1.049 361 K CA 2.037 58.240 56.287 -0.141 0.000 0.933 361 K CB -0.513 31.934 32.500 -0.089 0.000 0.717 361 K HN 0.543 nan 8.250 nan 0.000 0.442 362 S N -0.227 115.375 115.700 -0.162 0.000 2.419 362 S HA -0.099 4.375 4.470 0.006 0.000 0.233 362 S C 2.016 176.488 174.600 -0.214 0.000 1.016 362 S CA 1.189 59.325 58.200 -0.107 0.000 0.974 362 S CB -0.506 62.708 63.200 0.024 0.000 0.786 362 S HN 0.350 nan 8.310 nan 0.000 0.492 363 I N 1.790 122.134 120.570 -0.377 0.000 2.400 363 I HA 0.030 4.204 4.170 0.006 0.000 0.248 363 I C 3.075 178.995 176.117 -0.328 0.000 1.109 363 I CA 0.807 61.785 61.300 -0.537 0.000 1.425 363 I CB -0.665 36.919 38.000 -0.693 0.000 1.094 363 I HN 0.397 nan 8.210 nan 0.000 0.425 364 A N 0.702 123.429 122.820 -0.155 0.000 1.908 364 A HA -0.259 4.064 4.320 0.006 0.000 0.218 364 A C 1.858 179.473 177.584 0.053 0.000 1.181 364 A CA 2.129 54.203 52.037 0.061 0.000 0.627 364 A CB -0.629 18.361 19.000 -0.017 0.000 0.818 364 A HN 0.356 nan 8.150 nan 0.000 0.445 365 D N -0.549 119.820 120.400 -0.051 0.000 2.310 365 D HA -0.100 4.543 4.640 0.006 0.000 0.212 365 D C 1.910 178.214 176.300 0.006 0.000 0.965 365 D CA 0.988 54.973 54.000 -0.026 0.000 0.879 365 D CB -0.231 40.545 40.800 -0.040 0.000 0.921 365 D HN 0.669 nan 8.370 nan 0.000 0.510 366 Q N -0.250 119.535 119.800 -0.025 0.000 2.398 366 Q HA 0.139 4.482 4.340 0.006 0.000 0.204 366 Q C 0.582 176.630 176.000 0.080 0.000 0.932 366 Q CA 0.103 55.910 55.803 0.008 0.000 0.916 366 Q CB 0.793 29.495 28.738 -0.060 0.000 1.024 366 Q HN 0.289 nan 8.270 nan 0.000 0.504 367 I N 2.167 122.802 120.570 0.109 0.000 2.452 367 I HA 0.003 4.177 4.170 0.006 0.000 0.287 367 I C -0.051 176.139 176.117 0.122 0.000 1.079 367 I CA -0.179 61.203 61.300 0.137 0.000 1.387 367 I CB 0.403 38.486 38.000 0.138 0.000 1.404 367 I HN -0.057 nan 8.210 nan 0.000 0.522 368 D N 7.205 127.649 120.400 0.072 0.000 2.373 368 D HA 0.138 4.781 4.640 0.006 0.000 0.227 368 D C 0.771 177.074 176.300 0.005 0.000 1.091 368 D CA -0.287 53.742 54.000 0.049 0.000 0.840 368 D CB 1.410 42.231 40.800 0.036 0.000 1.060 368 D HN 0.543 nan 8.370 nan 0.000 0.502 369 I N 3.558 124.128 120.570 0.001 0.000 2.850 369 I HA -0.177 3.997 4.170 0.006 0.000 0.266 369 I C 0.676 176.748 176.117 -0.074 0.000 1.257 369 I CA 0.932 62.187 61.300 -0.074 0.000 1.465 369 I CB 0.093 38.048 38.000 -0.075 0.000 1.091 369 I HN 0.333 nan 8.210 nan 0.000 0.467 370 N N 0.000 118.679 118.700 -0.035 0.000 2.184 370 N HA 0.105 4.849 4.740 0.006 0.000 0.206 370 N C -0.203 175.291 175.510 -0.028 0.000 1.151 370 N CA -0.078 52.952 53.050 -0.033 0.000 0.878 370 N CB 0.644 39.122 38.487 -0.016 0.000 1.014 370 N HN 0.075 nan 8.380 nan 0.000 0.512 371 K N 1.254 121.640 120.400 -0.023 0.000 2.619 371 K HA 0.444 4.768 4.320 0.006 0.000 0.251 371 K C -1.517 175.073 176.600 -0.017 0.000 0.987 371 K CA -0.464 55.812 56.287 -0.018 0.000 0.844 371 K CB 1.532 34.029 32.500 -0.005 0.000 1.237 371 K HN -0.057 nan 8.250 nan 0.000 0.447 372 A N 3.679 126.482 122.820 -0.029 0.000 2.425 372 A HA 0.198 4.522 4.320 0.006 0.000 0.249 372 A C -0.431 177.139 177.584 -0.024 0.000 1.084 372 A CA -0.105 51.912 52.037 -0.033 0.000 0.781 372 A CB 0.393 19.363 19.000 -0.050 0.000 1.019 372 A HN 0.711 nan 8.150 nan 0.000 0.490 373 K N 3.267 123.654 120.400 -0.023 0.000 2.253 373 K HA 0.406 4.729 4.320 0.006 0.000 0.277 373 K C -2.721 173.843 176.600 -0.061 0.000 1.053 373 K CA -1.863 54.411 56.287 -0.022 0.000 0.892 373 K CB 0.638 33.145 32.500 0.011 0.000 1.102 373 K HN 0.353 nan 8.250 nan 0.000 0.469 374 P HA -0.015 nan 4.420 nan 0.000 0.265 374 P C -0.064 177.187 177.300 -0.081 0.000 1.187 374 P CA 0.096 63.160 63.100 -0.059 0.000 0.766 374 P CB 0.816 32.492 31.700 -0.040 0.000 0.820 375 S N 1.139 116.783 115.700 -0.093 0.000 2.419 375 S HA -0.150 4.323 4.470 0.006 0.000 0.233 375 S C 1.806 176.361 174.600 -0.075 0.000 1.016 375 S CA 1.639 59.775 58.200 -0.107 0.000 0.974 375 S CB -0.765 62.375 63.200 -0.100 0.000 0.786 375 S HN 0.682 nan 8.310 nan 0.000 0.492 376 S N 1.595 117.264 115.700 -0.053 0.000 2.469 376 S HA -0.048 4.425 4.470 0.006 0.000 0.238 376 S C 1.173 175.759 174.600 -0.023 0.000 0.998 376 S CA 0.677 58.857 58.200 -0.034 0.000 0.957 376 S CB -0.299 62.885 63.200 -0.026 0.000 0.764 376 S HN 0.607 nan 8.310 nan 0.000 0.514 377 E N 0.233 120.416 120.200 -0.027 0.000 2.481 377 E HA 0.351 4.705 4.350 0.006 0.000 0.198 377 E C -0.395 176.205 176.600 0.000 0.000 1.027 377 E CA -0.084 56.313 56.400 -0.005 0.000 0.900 377 E CB 0.329 30.031 29.700 0.003 0.000 0.993 377 E HN 0.574 nan 8.360 nan 0.000 0.482 378 I N 1.993 122.539 120.570 -0.039 0.000 2.378 378 I HA 0.325 4.498 4.170 0.006 0.000 0.291 378 I C 0.010 176.124 176.117 -0.004 0.000 0.992 378 I CA -0.781 60.488 61.300 -0.051 0.000 1.154 378 I CB 1.021 38.872 38.000 -0.248 0.000 1.315 378 I HN -0.157 nan 8.210 nan 0.000 0.448 379 R N 5.054 125.593 120.500 0.065 0.000 2.912 379 R HA 0.595 4.938 4.340 0.006 0.000 0.262 379 R C -2.648 173.733 176.300 0.134 0.000 1.057 379 R CA -2.425 53.718 56.100 0.072 0.000 0.981 379 R CB 0.566 30.908 30.300 0.070 0.000 1.201 379 R HN 0.206 nan 8.270 nan 0.000 0.484 380 P HA 0.047 nan 4.420 nan 0.000 0.266 380 P C 0.082 177.566 177.300 0.307 0.000 1.195 380 P CA 0.297 63.513 63.100 0.193 0.000 0.768 380 P CB 0.381 32.080 31.700 -0.002 0.000 0.838 381 G N 2.451 111.516 108.800 0.442 0.000 2.636 381 G HA2 0.134 4.097 3.960 0.006 0.000 0.246 381 G HA3 0.134 4.097 3.960 0.006 0.000 0.246 381 G C -0.575 174.507 174.900 0.303 0.000 1.216 381 G CA -0.596 44.758 45.100 0.424 0.000 0.854 381 G HN 0.384 nan 8.290 nan 0.000 0.572 382 K N 1.319 121.860 120.400 0.235 0.000 2.263 382 K HA 0.227 4.551 4.320 0.006 0.000 0.282 382 K C 0.840 177.465 176.600 0.042 0.000 1.089 382 K CA -0.267 56.100 56.287 0.133 0.000 0.907 382 K CB 1.270 33.840 32.500 0.116 0.000 1.148 382 K HN 0.313 nan 8.250 nan 0.000 0.470 383 L N 1.975 123.139 121.223 -0.098 0.000 2.509 383 L HA 0.000 4.344 4.340 0.006 0.000 0.222 383 L C 2.215 178.999 176.870 -0.143 0.000 1.123 383 L CA 0.198 54.910 54.840 -0.213 0.000 0.856 383 L CB -0.374 41.418 42.059 -0.445 0.000 0.985 383 L HN 0.717 nan 8.230 nan 0.000 0.456 384 A N 2.048 124.795 122.820 -0.122 0.000 1.896 384 A HA -0.185 4.139 4.320 0.006 0.000 0.220 384 A C 0.096 177.551 177.584 -0.214 0.000 1.206 384 A CA 2.161 54.117 52.037 -0.135 0.000 0.647 384 A CB -1.962 16.982 19.000 -0.094 0.000 0.828 384 A HN 0.346 nan 8.150 nan 0.000 0.455 385 P HA -0.073 nan 4.420 nan 0.000 0.239 385 P C -0.210 176.649 177.300 -0.734 0.000 1.184 385 P CA 0.942 63.707 63.100 -0.559 0.000 0.760 385 P CB -0.190 31.091 31.700 -0.698 0.000 0.884 386 Y N -0.091 120.134 120.300 -0.126 0.000 2.588 386 Y HA 0.248 4.801 4.550 0.005 0.000 0.247 386 Y C 1.200 176.992 175.900 -0.181 0.000 1.157 386 Y CA -0.771 57.244 58.100 -0.141 0.000 1.215 386 Y CB 0.333 38.690 38.460 -0.171 0.000 1.245 386 Y HN 0.115 nan 8.280 nan 0.000 0.534 387 E N 0.000 120.140 120.200 -0.099 0.000 2.725 387 E HA 0.000 4.353 4.350 0.006 0.000 0.291 387 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 387 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440