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 1dml_1_C DATA FIRST_RESID 29 DATA SEQUENCE APCQVVLQGA ELNGILQAFA PLRTSLLDSL LVMGDRGILI HNTIFGEQVF DATA SEQUENCE LPLEHSQFSR YRWRGPTAAF LSLVDQKRSL LSVFRANQYP DLRRVELAIT DATA SEQUENCE GQAPFRTLVQ RIWTTTSDGE AVELASETLM KRELTSFVVL VPQGTPDVQL DATA SEQUENCE RLTRPQLTKV LNATGADSAT PTTFELGVNG KFSVFTTSTC VTFAAREEGX DATA SEQUENCE XXXXXXXXXX XXXXXXXXGQ AAANAKTVYG ENTHRTFSVV VDDCSMRAVL DATA SEQUENCE RRLQVGGGTL KFFLTTPVPS LCVTATGPNA VSAVFLLKPQ K 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.520 177.584 -0.107 0.000 1.274 29 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 29 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 30 P HA -0.080 nan 4.420 nan 0.000 0.216 30 P C 0.521 177.650 177.300 -0.286 0.000 1.154 30 P CA 1.234 64.218 63.100 -0.193 0.000 0.865 30 P CB -0.019 31.558 31.700 -0.205 0.000 0.789 31 C N 0.771 119.870 119.300 -0.335 0.000 2.301 31 C HA 0.501 4.961 4.460 -0.000 0.000 0.323 31 C C -0.025 174.823 174.990 -0.237 0.000 1.265 31 C CA -0.416 58.352 59.018 -0.417 0.000 1.503 31 C CB 0.635 27.917 27.740 -0.763 0.000 2.195 31 C HN 0.244 nan 8.230 nan 0.000 0.477 32 Q N 1.807 121.483 119.800 -0.206 0.000 2.356 32 Q HA 0.772 5.112 4.340 -0.000 0.000 0.270 32 Q C -1.367 174.517 176.000 -0.194 0.000 1.058 32 Q CA -0.513 55.205 55.803 -0.141 0.000 0.802 32 Q CB 2.734 31.424 28.738 -0.080 0.000 1.303 32 Q HN 0.558 nan 8.270 nan 0.000 0.444 33 V N 2.350 122.188 119.914 -0.126 0.000 2.623 33 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 33 V C -0.851 175.294 176.094 0.084 0.000 1.054 33 V CA -0.742 61.490 62.300 -0.113 0.000 0.882 33 V CB 2.012 33.705 31.823 -0.217 0.000 1.002 33 V HN 0.523 nan 8.190 nan 0.000 0.424 34 V N 5.984 126.007 119.914 0.181 0.000 2.588 34 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 34 V C -0.537 175.739 176.094 0.304 0.000 1.042 34 V CA -0.546 61.885 62.300 0.218 0.000 0.877 34 V CB 2.061 33.962 31.823 0.130 0.000 0.996 34 V HN 0.668 nan 8.190 nan 0.000 0.425 35 L N 4.689 126.083 121.223 0.285 0.000 2.325 35 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 35 L C -0.403 176.564 176.870 0.161 0.000 1.004 35 L CA -0.059 54.924 54.840 0.237 0.000 0.823 35 L CB 1.743 43.973 42.059 0.285 0.000 1.236 35 L HN 0.749 nan 8.230 nan 0.000 0.415 36 Q N 1.348 121.209 119.800 0.103 0.000 2.534 36 Q HA 0.531 4.871 4.340 -0.000 0.000 0.290 36 Q C 0.654 176.679 176.000 0.042 0.000 0.991 36 Q CA 0.110 55.952 55.803 0.065 0.000 0.783 36 Q CB 2.250 31.009 28.738 0.034 0.000 1.470 36 Q HN 0.647 nan 8.270 nan 0.000 0.406 37 G N 1.217 110.036 108.800 0.031 0.000 2.686 37 G HA2 -0.474 3.486 3.960 -0.000 0.000 0.359 37 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.359 37 G C 0.962 175.871 174.900 0.014 0.000 1.222 37 G CA 1.862 46.974 45.100 0.021 0.000 0.956 37 G HN 1.179 nan 8.290 nan 0.000 0.565 38 A N -0.004 122.818 122.820 0.004 0.000 1.859 38 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 38 A C 2.274 179.841 177.584 -0.027 0.000 1.198 38 A CA 3.187 55.218 52.037 -0.010 0.000 0.629 38 A CB -0.741 18.251 19.000 -0.013 0.000 0.830 38 A HN 0.932 nan 8.150 nan 0.000 0.446 39 E N 0.154 120.335 120.200 -0.032 0.000 2.110 39 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 39 E C 1.893 178.435 176.600 -0.097 0.000 0.988 39 E CA 1.368 57.719 56.400 -0.081 0.000 0.804 39 E CB -0.908 28.751 29.700 -0.069 0.000 0.745 39 E HN 0.528 nan 8.360 nan 0.000 0.458 40 L N 1.878 123.088 121.223 -0.022 0.000 2.093 40 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 40 L C 1.970 178.841 176.870 0.002 0.000 1.085 40 L CA 2.024 56.873 54.840 0.014 0.000 0.755 40 L CB -0.860 41.252 42.059 0.087 0.000 0.904 40 L HN 0.041 nan 8.230 nan 0.000 0.435 41 N N -0.608 118.090 118.700 -0.002 0.000 2.188 41 N HA -0.099 4.641 4.740 -0.000 0.000 0.184 41 N C 1.875 177.368 175.510 -0.028 0.000 1.018 41 N CA 1.329 54.381 53.050 0.002 0.000 0.858 41 N CB -0.399 38.089 38.487 0.002 0.000 0.989 41 N HN 0.434 nan 8.380 nan 0.000 0.426 42 G N 0.586 109.344 108.800 -0.070 0.000 2.402 42 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.216 42 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.216 42 G C 1.323 176.141 174.900 -0.137 0.000 1.162 42 G CA 0.565 45.602 45.100 -0.105 0.000 0.777 42 G HN 0.230 nan 8.290 nan 0.000 0.539 43 I N 0.471 120.926 120.570 -0.193 0.000 2.315 43 I HA -0.037 4.133 4.170 -0.000 0.000 0.248 43 I C 2.632 178.728 176.117 -0.034 0.000 1.117 43 I CA 0.533 61.689 61.300 -0.240 0.000 1.404 43 I CB -1.010 36.682 38.000 -0.513 0.000 1.071 43 I HN 0.058 nan 8.210 nan 0.000 0.419 44 L N 0.582 121.812 121.223 0.012 0.000 2.083 44 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 44 L C 2.620 179.558 176.870 0.114 0.000 1.083 44 L CA 1.754 56.673 54.840 0.132 0.000 0.752 44 L CB -0.934 41.196 42.059 0.118 0.000 0.899 44 L HN 0.338 nan 8.230 nan 0.000 0.433 45 Q N -1.507 118.315 119.800 0.036 0.000 2.123 45 Q HA -0.113 4.227 4.340 -0.000 0.000 0.199 45 Q C 2.273 178.265 176.000 -0.013 0.000 0.966 45 Q CA 1.326 57.137 55.803 0.015 0.000 0.845 45 Q CB -0.265 28.465 28.738 -0.014 0.000 0.907 45 Q HN 0.551 nan 8.270 nan 0.000 0.439 46 A N 0.598 123.374 122.820 -0.073 0.000 1.908 46 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 46 A C 1.718 179.165 177.584 -0.228 0.000 1.181 46 A CA 1.321 53.242 52.037 -0.193 0.000 0.627 46 A CB -0.719 18.086 19.000 -0.325 0.000 0.818 46 A HN 0.321 nan 8.150 nan 0.000 0.445 47 F N -0.339 119.581 119.950 -0.050 0.000 2.512 47 F HA 0.134 4.661 4.527 -0.000 0.000 0.296 47 F C 2.607 178.419 175.800 0.020 0.000 1.110 47 F CA 0.396 58.397 58.000 0.001 0.000 1.446 47 F CB -0.233 38.800 39.000 0.054 0.000 1.092 47 F HN 0.270 nan 8.300 nan 0.000 0.554 48 A N 1.797 124.717 122.820 0.168 0.000 1.852 48 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 48 A C 0.085 177.717 177.584 0.080 0.000 1.215 48 A CA 2.196 54.301 52.037 0.113 0.000 0.641 48 A CB -2.267 16.777 19.000 0.072 0.000 0.838 48 A HN 0.240 nan 8.150 nan 0.000 0.450 49 P HA -0.105 nan 4.420 nan 0.000 0.222 49 P C 1.279 178.597 177.300 0.029 0.000 1.147 49 P CA 0.996 64.112 63.100 0.027 0.000 0.790 49 P CB -0.205 31.497 31.700 0.004 0.000 0.780 50 L N -1.755 119.491 121.223 0.038 0.000 2.395 50 L HA 0.004 4.344 4.340 -0.000 0.000 0.218 50 L C 1.691 178.609 176.870 0.080 0.000 1.130 50 L CA 0.323 55.189 54.840 0.043 0.000 0.826 50 L CB -0.663 41.413 42.059 0.029 0.000 0.941 50 L HN -0.066 nan 8.230 nan 0.000 0.451 51 R N -0.281 120.280 120.500 0.102 0.000 3.750 51 R HA -0.290 4.050 4.340 -0.000 0.000 0.495 51 R C 1.373 177.732 176.300 0.099 0.000 0.241 51 R CA 2.026 58.180 56.100 0.090 0.000 1.551 51 R CB -1.653 28.683 30.300 0.059 0.000 0.956 51 R HN 0.366 nan 8.270 nan 0.000 0.584 52 T N -1.924 112.669 114.554 0.065 0.000 3.107 52 T HA 0.134 4.484 4.350 -0.000 0.000 0.249 52 T C 1.344 176.070 174.700 0.043 0.000 1.096 52 T CA 0.708 62.841 62.100 0.055 0.000 1.012 52 T CB 0.235 69.125 68.868 0.036 0.000 0.977 52 T HN 0.395 nan 8.240 nan 0.000 0.527 53 S N 1.688 117.407 115.700 0.033 0.000 2.420 53 S HA 0.050 4.519 4.470 -0.000 0.000 0.237 53 S C 1.371 175.964 174.600 -0.012 0.000 1.023 53 S CA 0.997 59.189 58.200 -0.013 0.000 0.991 53 S CB -0.336 62.839 63.200 -0.042 0.000 0.792 53 S HN 0.579 nan 8.310 nan 0.000 0.488 54 L N 0.231 121.489 121.223 0.057 0.000 2.959 54 L HA 0.315 4.655 4.340 -0.000 0.000 0.259 54 L C 1.253 178.173 176.870 0.084 0.000 1.185 54 L CA -0.030 54.851 54.840 0.069 0.000 0.998 54 L CB -0.088 42.062 42.059 0.151 0.000 1.337 54 L HN 0.206 nan 8.230 nan 0.000 0.555 55 L N -0.111 121.148 121.223 0.060 0.000 2.042 55 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 55 L C 0.911 177.794 176.870 0.021 0.000 1.076 55 L CA 1.321 56.182 54.840 0.036 0.000 0.749 55 L CB -0.075 41.996 42.059 0.020 0.000 0.893 55 L HN 0.294 nan 8.230 nan 0.000 0.432 56 D N 0.390 120.794 120.400 0.008 0.000 2.467 56 D HA 0.244 4.884 4.640 -0.000 0.000 0.220 56 D C -0.513 175.776 176.300 -0.018 0.000 1.103 56 D CA 0.142 54.140 54.000 -0.002 0.000 0.886 56 D CB 0.648 41.443 40.800 -0.009 0.000 1.025 56 D HN 0.148 nan 8.370 nan 0.000 0.514 57 S N 2.134 117.833 115.700 -0.002 0.000 2.752 57 S HA 0.574 5.044 4.470 -0.000 0.000 0.284 57 S C -1.142 173.468 174.600 0.016 0.000 1.189 57 S CA -1.001 57.187 58.200 -0.020 0.000 0.835 57 S CB 1.455 64.647 63.200 -0.013 0.000 1.192 57 S HN 0.201 nan 8.310 nan 0.000 0.506 58 L N 1.203 122.439 121.223 0.021 0.000 2.296 58 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 58 L C -1.290 175.614 176.870 0.057 0.000 1.023 58 L CA -0.756 54.108 54.840 0.041 0.000 0.812 58 L CB 0.828 42.927 42.059 0.067 0.000 1.223 58 L HN 0.708 nan 8.230 nan 0.000 0.421 59 L N 6.593 127.857 121.223 0.068 0.000 2.255 59 L HA 0.424 4.764 4.340 -0.000 0.000 0.289 59 L C -0.734 176.153 176.870 0.028 0.000 1.046 59 L CA -0.762 54.143 54.840 0.108 0.000 0.816 59 L CB 1.378 43.551 42.059 0.190 0.000 1.197 59 L HN 0.331 nan 8.230 nan 0.000 0.427 60 V N 5.085 124.991 119.914 -0.013 0.000 2.294 60 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 60 V C 0.353 176.386 176.094 -0.100 0.000 1.027 60 V CA -0.224 62.002 62.300 -0.123 0.000 0.823 60 V CB 1.148 32.927 31.823 -0.074 0.000 1.030 60 V HN 0.736 nan 8.190 nan 0.000 0.457 61 M N 3.810 123.314 119.600 -0.160 0.000 2.300 61 M HA 0.800 5.279 4.480 -0.000 0.000 0.348 61 M C 0.583 176.366 176.300 -0.862 0.000 1.151 61 M CA -0.035 55.041 55.300 -0.372 0.000 1.046 61 M CB 1.928 34.378 32.600 -0.251 0.000 1.647 61 M HN 0.712 nan 8.290 nan 0.000 0.451 62 G N 0.600 108.821 108.800 -0.965 0.000 2.619 62 G HA2 0.285 4.245 3.960 -0.000 0.000 0.305 62 G HA3 0.285 4.245 3.960 -0.000 0.000 0.305 62 G C -0.459 173.990 174.900 -0.752 0.000 1.330 62 G CA -0.553 43.866 45.100 -1.136 0.000 0.789 62 G HN 0.705 nan 8.290 nan 0.000 0.487 63 D N -0.895 119.283 120.400 -0.370 0.000 2.384 63 D HA -0.080 4.560 4.640 -0.000 0.000 0.222 63 D C 1.744 177.978 176.300 -0.111 0.000 0.976 63 D CA 0.475 54.474 54.000 -0.002 0.000 0.915 63 D CB 0.223 41.070 40.800 0.079 0.000 0.896 63 D HN 0.270 nan 8.370 nan 0.000 0.523 64 R N 0.289 120.694 120.500 -0.159 0.000 2.265 64 R HA 0.348 4.688 4.340 -0.000 0.000 0.194 64 R C 0.733 176.950 176.300 -0.138 0.000 0.931 64 R CA 0.783 56.807 56.100 -0.127 0.000 1.032 64 R CB 0.406 30.661 30.300 -0.076 0.000 0.980 64 R HN 0.265 nan 8.270 nan 0.000 0.497 65 G N -0.689 107.941 108.800 -0.283 0.000 2.302 65 G HA2 0.040 4.000 3.960 -0.000 0.000 0.276 65 G HA3 0.040 4.000 3.960 -0.000 0.000 0.276 65 G C -1.434 173.399 174.900 -0.112 0.000 1.316 65 G CA -0.536 44.345 45.100 -0.365 0.000 0.988 65 G HN 0.017 nan 8.290 nan 0.000 0.479 66 I N 0.739 121.325 120.570 0.026 0.000 2.339 66 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 66 I C -0.470 175.700 176.117 0.089 0.000 0.994 66 I CA -0.701 60.649 61.300 0.084 0.000 1.191 66 I CB 1.621 39.740 38.000 0.198 0.000 1.343 66 I HN 0.419 nan 8.210 nan 0.000 0.458 67 L N 8.685 129.944 121.223 0.061 0.000 2.262 67 L HA 0.508 4.848 4.340 -0.000 0.000 0.288 67 L C -0.494 176.456 176.870 0.134 0.000 1.035 67 L CA 0.018 54.915 54.840 0.096 0.000 0.820 67 L CB 0.624 42.733 42.059 0.083 0.000 1.204 67 L HN 0.392 nan 8.230 nan 0.000 0.424 68 I N 5.627 126.286 120.570 0.148 0.000 2.304 68 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 68 I C -0.218 175.975 176.117 0.127 0.000 1.018 68 I CA -0.390 60.992 61.300 0.136 0.000 1.260 68 I CB 0.603 38.685 38.000 0.137 0.000 1.390 68 I HN 0.602 nan 8.210 nan 0.000 0.475 69 H N 7.861 126.920 119.070 -0.018 0.000 2.569 69 H HA 0.549 5.105 4.556 -0.000 0.000 0.357 69 H C -1.567 173.646 175.328 -0.193 0.000 1.153 69 H CA -0.483 55.460 56.048 -0.176 0.000 1.193 69 H CB 2.318 31.977 29.762 -0.171 0.000 1.602 69 H HN 0.712 nan 8.280 nan 0.000 0.523 70 N N 0.922 118.851 118.700 -1.286 0.000 3.243 70 N HA 0.176 4.916 4.740 -0.000 0.000 0.280 70 N C -1.671 173.288 175.510 -0.919 0.000 1.545 70 N CA -0.492 52.042 53.050 -0.859 0.000 0.854 70 N CB 2.701 40.931 38.487 -0.430 0.000 1.612 70 N HN 0.429 nan 8.380 nan 0.000 0.577 71 T N 1.100 115.372 114.554 -0.469 0.000 2.928 71 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 71 T C -1.337 173.227 174.700 -0.226 0.000 1.000 71 T CA -0.324 61.596 62.100 -0.301 0.000 0.989 71 T CB 0.509 69.275 68.868 -0.170 0.000 1.005 71 T HN 0.228 nan 8.240 nan 0.000 0.442 72 I N 4.508 124.940 120.570 -0.229 0.000 2.447 72 I HA 0.383 4.552 4.170 -0.000 0.000 0.287 72 I C 0.028 176.049 176.117 -0.160 0.000 1.023 72 I CA -0.890 60.228 61.300 -0.304 0.000 1.083 72 I CB 1.258 38.976 38.000 -0.470 0.000 1.245 72 I HN 0.918 nan 8.210 nan 0.000 0.434 73 F N 5.012 124.956 119.950 -0.010 0.000 3.100 73 F HA -0.313 4.214 4.527 -0.000 0.000 0.283 73 F C 1.551 177.359 175.800 0.013 0.000 0.900 73 F CA 0.356 58.365 58.000 0.014 0.000 1.010 73 F CB -1.451 37.575 39.000 0.042 0.000 1.029 73 F HN 0.915 nan 8.300 nan 0.000 0.637 74 G N -1.219 107.663 108.800 0.138 0.000 2.225 74 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 74 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 74 G C 0.046 174.958 174.900 0.020 0.000 0.988 74 G CA 0.400 45.541 45.100 0.069 0.000 0.625 74 G HN 0.387 nan 8.290 nan 0.000 0.527 75 E N 1.282 121.480 120.200 -0.003 0.000 2.313 75 E HA 0.402 4.752 4.350 -0.000 0.000 0.272 75 E C 0.382 176.860 176.600 -0.205 0.000 1.038 75 E CA -0.496 55.841 56.400 -0.105 0.000 0.863 75 E CB 0.602 30.214 29.700 -0.146 0.000 1.060 75 E HN 0.353 nan 8.360 nan 0.000 0.402 76 Q N 1.034 120.707 119.800 -0.212 0.000 2.289 76 Q HA 0.204 4.544 4.340 -0.000 0.000 0.273 76 Q C -0.373 175.427 176.000 -0.333 0.000 1.029 76 Q CA 0.028 55.700 55.803 -0.217 0.000 0.896 76 Q CB 0.758 29.485 28.738 -0.018 0.000 1.182 76 Q HN 0.186 nan 8.270 nan 0.000 0.385 77 V N 4.602 124.199 119.914 -0.528 0.000 2.588 77 V HA 0.571 4.691 4.120 -0.000 0.000 0.304 77 V C -0.763 175.005 176.094 -0.543 0.000 1.042 77 V CA -0.658 61.399 62.300 -0.405 0.000 0.877 77 V CB 1.296 32.912 31.823 -0.345 0.000 0.996 77 V HN 0.560 nan 8.190 nan 0.000 0.425 78 F N 4.487 124.411 119.950 -0.044 0.000 2.588 78 F HA 0.770 5.297 4.527 -0.000 0.000 0.310 78 F C -0.607 175.162 175.800 -0.051 0.000 1.082 78 F CA -0.893 57.107 58.000 -0.001 0.000 0.929 78 F CB 2.119 41.123 39.000 0.007 0.000 1.254 78 F HN 0.315 nan 8.300 nan 0.000 0.455 79 L N 5.631 126.943 121.223 0.149 0.000 2.471 79 L HA 0.590 4.930 4.340 -0.000 0.000 0.263 79 L C -2.871 174.017 176.870 0.030 0.000 0.985 79 L CA -2.090 52.761 54.840 0.019 0.000 0.868 79 L CB 1.588 43.598 42.059 -0.081 0.000 1.203 79 L HN 0.188 nan 8.230 nan 0.000 0.429 80 P HA 0.311 nan 4.420 nan 0.000 0.292 80 P C -1.160 176.128 177.300 -0.019 0.000 1.287 80 P CA -0.286 62.817 63.100 0.005 0.000 0.800 80 P CB 1.448 33.137 31.700 -0.018 0.000 0.945 81 L N 3.293 124.536 121.223 0.033 0.000 2.313 81 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 81 L C 0.919 177.856 176.870 0.111 0.000 1.028 81 L CA -0.664 54.212 54.840 0.059 0.000 0.871 81 L CB 0.843 43.025 42.059 0.204 0.000 1.242 81 L HN 0.246 nan 8.230 nan 0.000 0.434 82 E N 2.854 123.052 120.200 -0.004 0.000 2.452 82 E HA -0.089 4.261 4.350 -0.000 0.000 0.261 82 E C 1.129 177.693 176.600 -0.060 0.000 0.987 82 E CA 0.078 56.444 56.400 -0.057 0.000 0.926 82 E CB 0.777 30.397 29.700 -0.134 0.000 0.934 82 E HN 0.528 nan 8.360 nan 0.000 0.452 83 H N 1.782 120.706 119.070 -0.243 0.000 2.390 83 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 83 H C 1.405 176.756 175.328 0.039 0.000 1.106 83 H CA 1.750 57.516 56.048 -0.469 0.000 1.297 83 H CB -0.316 29.006 29.762 -0.733 0.000 1.375 83 H HN 0.375 nan 8.280 nan 0.000 0.509 84 S N 0.314 115.546 115.700 -0.780 0.000 2.537 84 S HA -0.096 4.374 4.470 -0.000 0.000 0.240 84 S C 1.568 176.084 174.600 -0.141 0.000 0.981 84 S CA 0.695 58.648 58.200 -0.410 0.000 0.948 84 S CB -0.075 62.855 63.200 -0.451 0.000 0.759 84 S HN 0.349 nan 8.310 nan 0.000 0.531 85 Q N -0.017 119.728 119.800 -0.093 0.000 2.360 85 Q HA 0.378 4.718 4.340 -0.000 0.000 0.202 85 Q C -0.749 175.062 176.000 -0.316 0.000 0.915 85 Q CA 0.149 55.818 55.803 -0.224 0.000 0.943 85 Q CB 0.016 28.541 28.738 -0.355 0.000 1.064 85 Q HN 0.608 nan 8.270 nan 0.000 0.511 86 F N -0.980 118.968 119.950 -0.004 0.000 2.483 86 F HA 0.248 4.775 4.527 -0.000 0.000 0.329 86 F C 1.773 177.619 175.800 0.077 0.000 1.064 86 F CA -0.663 57.383 58.000 0.077 0.000 0.986 86 F CB 1.078 40.202 39.000 0.208 0.000 1.218 86 F HN -0.258 nan 8.300 nan 0.000 0.484 87 S N -0.013 115.839 115.700 0.254 0.000 2.368 87 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 87 S C 0.673 175.381 174.600 0.180 0.000 1.030 87 S CA 1.055 59.350 58.200 0.159 0.000 0.999 87 S CB -0.091 63.182 63.200 0.122 0.000 0.844 87 S HN 0.487 nan 8.310 nan 0.000 0.459 88 R N -0.835 119.811 120.500 0.243 0.000 2.604 88 R HA 0.408 4.748 4.340 -0.000 0.000 0.270 88 R C -2.423 174.037 176.300 0.266 0.000 1.052 88 R CA -0.515 55.710 56.100 0.208 0.000 0.902 88 R CB 1.491 31.863 30.300 0.120 0.000 1.233 88 R HN 0.242 nan 8.270 nan 0.000 0.455 89 Y N 3.454 123.823 120.300 0.116 0.000 2.330 89 Y HA 0.378 4.928 4.550 -0.000 0.000 0.324 89 Y C -1.411 174.545 175.900 0.093 0.000 1.093 89 Y CA -0.608 57.533 58.100 0.069 0.000 1.103 89 Y CB 1.313 39.826 38.460 0.087 0.000 1.183 89 Y HN 0.595 nan 8.280 nan 0.000 0.433 90 R N 6.525 126.934 120.500 -0.150 0.000 2.502 90 R HA 0.326 4.666 4.340 -0.000 0.000 0.300 90 R C -2.224 174.022 176.300 -0.089 0.000 0.984 90 R CA -0.483 55.595 56.100 -0.035 0.000 0.882 90 R CB 1.233 31.505 30.300 -0.047 0.000 1.180 90 R HN 0.750 nan 8.270 nan 0.000 0.444 91 W N 6.743 127.977 121.300 -0.110 0.000 2.839 91 W HA 0.452 5.112 4.660 -0.000 0.000 0.334 91 W C -1.379 175.125 176.519 -0.025 0.000 1.064 91 W CA -0.780 56.514 57.345 -0.085 0.000 1.236 91 W CB 1.757 31.220 29.460 0.006 0.000 1.405 91 W HN 0.731 nan 8.180 nan 0.000 0.478 92 R N 3.940 124.010 120.500 -0.717 0.000 2.725 92 R HA 0.802 5.142 4.340 -0.000 0.000 0.277 92 R C 0.060 176.133 176.300 -0.380 0.000 0.987 92 R CA -0.302 55.599 56.100 -0.332 0.000 0.901 92 R CB 1.538 31.702 30.300 -0.226 0.000 1.207 92 R HN 0.704 nan 8.270 nan 0.000 0.463 93 G N 1.837 110.607 108.800 -0.050 0.000 2.757 93 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.638 93 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.638 93 G C -2.477 172.576 174.900 0.254 0.000 1.344 93 G CA -0.630 44.491 45.100 0.036 0.000 0.855 93 G HN 0.675 nan 8.290 nan 0.000 0.537 94 P HA 0.317 nan 4.420 nan 0.000 0.269 94 P C 0.795 178.338 177.300 0.405 0.000 1.211 94 P CA 0.843 64.085 63.100 0.237 0.000 0.781 94 P CB 0.191 31.972 31.700 0.134 0.000 0.877 95 T N -0.991 113.722 114.554 0.265 0.000 2.856 95 T HA 0.457 4.807 4.350 -0.000 0.000 0.306 95 T C -0.204 174.637 174.700 0.235 0.000 1.062 95 T CA -0.200 62.002 62.100 0.170 0.000 1.083 95 T CB -0.101 68.805 68.868 0.065 0.000 0.984 95 T HN 0.617 nan 8.240 nan 0.000 0.542 96 A N 1.669 124.554 122.820 0.108 0.000 2.449 96 A HA 0.848 5.168 4.320 -0.000 0.000 0.302 96 A C -0.412 176.926 177.584 -0.411 0.000 1.048 96 A CA -0.583 51.430 52.037 -0.040 0.000 0.708 96 A CB 1.570 20.672 19.000 0.171 0.000 1.274 96 A HN 1.492 nan 8.150 nan 0.000 0.410 97 A N 1.090 123.416 122.820 -0.824 0.000 2.365 97 A HA 0.912 5.232 4.320 -0.000 0.000 0.318 97 A C -1.247 175.832 177.584 -0.842 0.000 1.091 97 A CA -0.380 51.108 52.037 -0.914 0.000 0.763 97 A CB 0.584 18.559 19.000 -1.709 0.000 1.248 97 A HN 0.840 nan 8.150 nan 0.000 0.442 98 F N 0.674 120.517 119.950 -0.178 0.000 2.576 98 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 98 F C -0.104 175.662 175.800 -0.057 0.000 1.078 98 F CA -0.712 57.242 58.000 -0.076 0.000 0.921 98 F CB 1.822 40.807 39.000 -0.025 0.000 1.232 98 F HN 0.369 nan 8.300 nan 0.000 0.459 99 L N 2.056 123.373 121.223 0.157 0.000 2.319 99 L HA 0.194 4.534 4.340 -0.000 0.000 0.280 99 L C 1.352 178.281 176.870 0.097 0.000 1.099 99 L CA -0.226 54.668 54.840 0.090 0.000 0.828 99 L CB 1.482 43.580 42.059 0.064 0.000 1.150 99 L HN 0.941 nan 8.230 nan 0.000 0.442 100 S N 3.566 119.308 115.700 0.070 0.000 2.419 100 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 100 S C 0.710 175.322 174.600 0.020 0.000 1.016 100 S CA 0.395 58.623 58.200 0.047 0.000 0.974 100 S CB -0.257 62.972 63.200 0.048 0.000 0.786 100 S HN 0.481 nan 8.310 nan 0.000 0.492 101 L N 2.976 124.213 121.223 0.023 0.000 2.313 101 L HA 0.274 4.614 4.340 -0.000 0.000 0.282 101 L C 1.374 178.253 176.870 0.014 0.000 1.092 101 L CA -0.629 54.218 54.840 0.011 0.000 0.831 101 L CB 1.490 43.556 42.059 0.012 0.000 1.159 101 L HN 0.192 nan 8.230 nan 0.000 0.442 102 V N -0.914 119.000 119.914 0.000 0.000 3.235 102 V HA 0.127 4.247 4.120 -0.000 0.000 0.259 102 V C 0.075 176.170 176.094 0.002 0.000 1.133 102 V CA 0.816 63.117 62.300 0.001 0.000 1.128 102 V CB -0.526 31.287 31.823 -0.016 0.000 0.757 102 V HN 0.956 nan 8.190 nan 0.000 0.469 103 D N -4.083 116.317 120.400 -0.000 0.000 2.728 103 D HA 0.149 4.788 4.640 -0.000 0.000 0.249 103 D C 0.571 176.871 176.300 -0.000 0.000 1.225 103 D CA -0.594 53.406 54.000 0.000 0.000 0.748 103 D CB 0.581 41.379 40.800 -0.004 0.000 1.326 103 D HN -0.230 nan 8.370 nan 0.000 0.426 104 Q N 0.275 120.076 119.800 0.002 0.000 2.124 104 Q HA -0.241 4.098 4.340 -0.000 0.000 0.215 104 Q C 0.913 176.913 176.000 -0.001 0.000 1.015 104 Q CA 1.955 57.759 55.803 0.002 0.000 0.890 104 Q CB -0.366 28.374 28.738 0.002 0.000 0.966 104 Q HN 0.492 nan 8.270 nan 0.000 0.412 105 K N -0.438 119.960 120.400 -0.005 0.000 2.374 105 K HA 0.165 4.485 4.320 -0.000 0.000 0.196 105 K C 0.087 176.680 176.600 -0.011 0.000 1.023 105 K CA 0.159 56.441 56.287 -0.007 0.000 1.103 105 K CB 0.671 33.165 32.500 -0.010 0.000 0.848 105 K HN 0.044 nan 8.250 nan 0.000 0.528 106 R N -0.454 120.039 120.500 -0.013 0.000 2.621 106 R HA 0.475 4.815 4.340 -0.000 0.000 0.292 106 R C -0.787 175.500 176.300 -0.022 0.000 0.969 106 R CA -0.507 55.581 56.100 -0.019 0.000 0.887 106 R CB 2.168 32.455 30.300 -0.021 0.000 1.180 106 R HN -0.076 nan 8.270 nan 0.000 0.450 107 S N 1.916 117.596 115.700 -0.034 0.000 2.599 107 S HA 0.342 4.812 4.470 -0.000 0.000 0.287 107 S C 0.748 175.298 174.600 -0.083 0.000 1.105 107 S CA -0.786 57.389 58.200 -0.042 0.000 0.899 107 S CB 1.258 64.440 63.200 -0.029 0.000 1.100 107 S HN 0.659 nan 8.310 nan 0.000 0.482 108 L N 2.601 123.776 121.223 -0.080 0.000 2.456 108 L HA 0.105 4.445 4.340 -0.000 0.000 0.224 108 L C 1.151 177.907 176.870 -0.190 0.000 1.148 108 L CA 0.877 55.642 54.840 -0.125 0.000 0.825 108 L CB -0.286 41.724 42.059 -0.082 0.000 0.937 108 L HN 0.625 nan 8.230 nan 0.000 0.450 109 L N -2.021 119.111 121.223 -0.151 0.000 2.769 109 L HA 0.131 4.471 4.340 -0.000 0.000 0.240 109 L C 1.950 178.638 176.870 -0.302 0.000 1.163 109 L CA -0.131 54.575 54.840 -0.224 0.000 0.962 109 L CB 0.149 42.154 42.059 -0.090 0.000 1.258 109 L HN 0.039 nan 8.230 nan 0.000 0.513 110 S N 0.016 115.577 115.700 -0.232 0.000 2.428 110 S HA -0.109 4.361 4.470 -0.000 0.000 0.230 110 S C 2.084 176.584 174.600 -0.166 0.000 1.014 110 S CA 1.020 59.139 58.200 -0.136 0.000 0.957 110 S CB 0.013 63.185 63.200 -0.047 0.000 0.784 110 S HN 0.303 nan 8.310 nan 0.000 0.499 111 V N 0.799 120.445 119.914 -0.446 0.000 2.287 111 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 111 V C 1.717 177.575 176.094 -0.395 0.000 1.053 111 V CA 1.707 63.642 62.300 -0.609 0.000 1.027 111 V CB -1.330 29.837 31.823 -1.094 0.000 0.646 111 V HN 0.519 nan 8.190 nan 0.000 0.447 112 F N 0.104 119.901 119.950 -0.256 0.000 2.699 112 F HA 0.116 4.643 4.527 -0.000 0.000 0.298 112 F C 1.551 177.255 175.800 -0.161 0.000 1.154 112 F CA -0.223 57.604 58.000 -0.288 0.000 1.457 112 F CB -0.232 38.317 39.000 -0.751 0.000 1.106 112 F HN 0.041 nan 8.300 nan 0.000 0.585 113 R N 1.627 122.127 120.500 0.001 0.000 2.585 113 R HA 0.136 4.476 4.340 -0.000 0.000 0.275 113 R C 1.206 177.564 176.300 0.097 0.000 1.018 113 R CA 0.480 56.612 56.100 0.054 0.000 1.072 113 R CB 0.379 30.698 30.300 0.030 0.000 0.953 113 R HN 0.188 nan 8.270 nan 0.000 0.419 114 A N 4.467 127.349 122.820 0.104 0.000 1.861 114 A HA -0.322 3.998 4.320 -0.000 0.000 0.248 114 A C 0.837 178.472 177.584 0.084 0.000 2.075 114 A CA 2.463 54.557 52.037 0.094 0.000 0.818 114 A CB -0.587 18.458 19.000 0.074 0.000 0.844 114 A HN 0.896 nan 8.150 nan 0.000 0.498 115 N N -1.584 117.154 118.700 0.062 0.000 2.365 115 N HA 0.122 4.862 4.740 -0.000 0.000 0.257 115 N C 1.029 176.557 175.510 0.029 0.000 1.287 115 N CA 0.323 53.404 53.050 0.051 0.000 0.882 115 N CB 0.769 39.276 38.487 0.033 0.000 1.250 115 N HN 0.741 nan 8.380 nan 0.000 0.507 116 Q N -0.236 119.588 119.800 0.039 0.000 2.230 116 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 116 Q C -0.351 175.560 176.000 -0.149 0.000 0.963 116 Q CA 1.160 56.938 55.803 -0.040 0.000 0.866 116 Q CB 0.229 28.967 28.738 -0.000 0.000 0.931 116 Q HN 0.302 nan 8.270 nan 0.000 0.452 117 Y N 0.370 120.656 120.300 -0.022 0.000 2.837 117 Y HA 0.223 4.773 4.550 -0.000 0.000 0.356 117 Y C -1.684 174.218 175.900 0.004 0.000 1.035 117 Y CA -2.114 55.975 58.100 -0.019 0.000 1.165 117 Y CB 1.248 39.687 38.460 -0.036 0.000 1.147 117 Y HN 0.181 nan 8.280 nan 0.000 0.628 118 P HA -0.240 nan 4.420 nan 0.000 0.215 118 P C 0.312 177.662 177.300 0.084 0.000 1.163 118 P CA 1.805 64.943 63.100 0.063 0.000 0.894 118 P CB 0.534 32.248 31.700 0.022 0.000 0.791 119 D N -0.438 120.018 120.400 0.093 0.000 2.325 119 D HA 0.090 4.730 4.640 -0.000 0.000 0.234 119 D C 0.696 177.071 176.300 0.125 0.000 1.122 119 D CA -0.350 53.706 54.000 0.095 0.000 0.850 119 D CB -0.396 40.452 40.800 0.080 0.000 0.921 119 D HN 0.095 nan 8.370 nan 0.000 0.513 120 L N 1.660 122.975 121.223 0.154 0.000 2.667 120 L HA -0.094 4.246 4.340 -0.000 0.000 0.278 120 L C 1.411 178.347 176.870 0.111 0.000 1.217 120 L CA 0.761 55.683 54.840 0.137 0.000 0.935 120 L CB 0.343 42.476 42.059 0.122 0.000 1.193 120 L HN -0.069 nan 8.230 nan 0.000 0.493 121 R N 3.944 124.517 120.500 0.123 0.000 2.243 121 R HA 0.297 4.637 4.340 -0.000 0.000 0.193 121 R C 0.308 176.678 176.300 0.118 0.000 0.933 121 R CA -0.206 55.959 56.100 0.109 0.000 1.105 121 R CB 0.398 30.760 30.300 0.104 0.000 1.169 121 R HN 0.685 nan 8.270 nan 0.000 0.599 122 R N 0.420 121.035 120.500 0.191 0.000 2.668 122 R HA 0.449 4.789 4.340 -0.000 0.000 0.272 122 R C -1.994 174.508 176.300 0.338 0.000 1.019 122 R CA -0.634 55.605 56.100 0.233 0.000 0.894 122 R CB 2.656 33.038 30.300 0.136 0.000 1.228 122 R HN -0.001 nan 8.270 nan 0.000 0.460 123 V N 2.781 122.872 119.914 0.294 0.000 2.623 123 V HA 0.401 4.521 4.120 -0.000 0.000 0.304 123 V C -0.890 175.381 176.094 0.295 0.000 1.054 123 V CA -0.679 61.759 62.300 0.230 0.000 0.882 123 V CB 1.763 33.687 31.823 0.168 0.000 1.002 123 V HN 0.802 nan 8.190 nan 0.000 0.424 124 E N 4.471 124.846 120.200 0.291 0.000 2.248 124 E HA 0.709 5.059 4.350 -0.000 0.000 0.267 124 E C -1.807 174.861 176.600 0.113 0.000 0.877 124 E CA -0.685 55.871 56.400 0.260 0.000 0.759 124 E CB 2.043 32.008 29.700 0.441 0.000 1.182 124 E HN 0.608 nan 8.360 nan 0.000 0.418 125 L N 2.620 123.888 121.223 0.076 0.000 2.346 125 L HA 0.802 5.142 4.340 -0.000 0.000 0.276 125 L C -0.669 176.185 176.870 -0.027 0.000 1.006 125 L CA -0.905 53.934 54.840 -0.002 0.000 0.817 125 L CB 1.880 43.936 42.059 -0.006 0.000 1.272 125 L HN 0.604 nan 8.230 nan 0.000 0.421 126 A N 4.032 126.820 122.820 -0.053 0.000 2.374 126 A HA 0.837 5.157 4.320 -0.000 0.000 0.305 126 A C -1.161 176.380 177.584 -0.073 0.000 1.053 126 A CA -0.375 51.627 52.037 -0.059 0.000 0.726 126 A CB 1.269 20.250 19.000 -0.033 0.000 1.229 126 A HN 0.510 nan 8.150 nan 0.000 0.431 127 I N 2.360 122.879 120.570 -0.086 0.000 2.389 127 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 127 I C 0.443 176.511 176.117 -0.081 0.000 0.999 127 I CA 0.144 61.415 61.300 -0.048 0.000 1.129 127 I CB 2.147 40.135 38.000 -0.020 0.000 1.288 127 I HN 0.702 nan 8.210 nan 0.000 0.444 128 T N 1.907 116.447 114.554 -0.023 0.000 2.924 128 T HA 0.974 5.324 4.350 -0.000 0.000 0.291 128 T C 0.179 174.882 174.700 0.006 0.000 1.045 128 T CA -0.362 61.720 62.100 -0.030 0.000 1.015 128 T CB 1.835 70.692 68.868 -0.018 0.000 1.103 128 T HN 1.220 nan 8.240 nan 0.000 0.496 129 G N 0.761 109.559 108.800 -0.003 0.000 2.500 129 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 129 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 129 G C -1.517 173.395 174.900 0.021 0.000 1.283 129 G CA -0.799 44.319 45.100 0.030 0.000 0.960 129 G HN 0.935 nan 8.290 nan 0.000 0.528 130 Q N -0.616 119.220 119.800 0.061 0.000 2.359 130 Q HA 0.643 4.983 4.340 -0.000 0.000 0.274 130 Q C 0.233 176.262 176.000 0.048 0.000 1.074 130 Q CA -0.431 55.398 55.803 0.043 0.000 0.810 130 Q CB 2.375 31.141 28.738 0.047 0.000 1.342 130 Q HN 1.603 nan 8.270 nan 0.000 0.427 131 A N 2.834 125.656 122.820 0.002 0.000 2.561 131 A HA 0.157 4.477 4.320 -0.000 0.000 0.234 131 A C -1.676 175.830 177.584 -0.129 0.000 1.055 131 A CA -0.436 51.565 52.037 -0.060 0.000 0.756 131 A CB -0.240 18.744 19.000 -0.028 0.000 0.986 131 A HN 0.526 nan 8.150 nan 0.000 0.505 132 P HA 0.255 nan 4.420 nan 0.000 0.254 132 P C -0.549 176.361 177.300 -0.650 0.000 1.620 132 P CA 0.335 63.135 63.100 -0.500 0.000 1.050 132 P CB -0.192 31.163 31.700 -0.574 0.000 1.539 133 F N -0.075 119.887 119.950 0.020 0.000 2.908 133 F HA 0.367 4.894 4.527 -0.000 0.000 0.328 133 F C 1.132 176.953 175.800 0.036 0.000 1.211 133 F CA -0.821 57.194 58.000 0.024 0.000 1.291 133 F CB 0.499 39.510 39.000 0.018 0.000 0.962 133 F HN -0.313 nan 8.300 nan 0.000 0.505 134 R N 0.042 120.628 120.500 0.143 0.000 2.615 134 R HA 0.527 4.866 4.340 -0.000 0.000 0.270 134 R C -0.064 176.363 176.300 0.211 0.000 1.081 134 R CA 0.022 56.210 56.100 0.146 0.000 1.154 134 R CB 0.884 31.257 30.300 0.120 0.000 1.063 134 R HN 0.004 nan 8.270 nan 0.000 0.519 135 T N 2.162 116.829 114.554 0.188 0.000 2.876 135 T HA 0.290 4.640 4.350 -0.000 0.000 0.289 135 T C -1.344 173.437 174.700 0.135 0.000 1.014 135 T CA -0.645 61.572 62.100 0.194 0.000 0.986 135 T CB 1.372 70.303 68.868 0.106 0.000 1.021 135 T HN 0.098 nan 8.240 nan 0.000 0.458 136 L N 4.332 125.586 121.223 0.051 0.000 2.287 136 L HA 0.705 5.045 4.340 -0.000 0.000 0.287 136 L C -1.184 175.595 176.870 -0.153 0.000 1.022 136 L CA -0.762 53.946 54.840 -0.220 0.000 0.814 136 L CB 0.885 42.432 42.059 -0.854 0.000 1.217 136 L HN 0.419 nan 8.230 nan 0.000 0.420 137 V N 5.987 125.828 119.914 -0.123 0.000 2.378 137 V HA 0.397 4.517 4.120 -0.000 0.000 0.288 137 V C -0.087 175.935 176.094 -0.119 0.000 1.016 137 V CA -0.587 61.651 62.300 -0.103 0.000 0.840 137 V CB 1.591 33.373 31.823 -0.069 0.000 0.994 137 V HN 0.829 nan 8.190 nan 0.000 0.431 138 Q N 5.657 125.371 119.800 -0.142 0.000 2.314 138 Q HA 0.541 4.881 4.340 -0.000 0.000 0.259 138 Q C -0.647 175.231 176.000 -0.203 0.000 0.951 138 Q CA -0.645 55.066 55.803 -0.152 0.000 0.909 138 Q CB 1.138 29.774 28.738 -0.171 0.000 1.236 138 Q HN 0.663 nan 8.270 nan 0.000 0.444 139 R N 4.017 124.376 120.500 -0.235 0.000 2.514 139 R HA 0.578 4.918 4.340 -0.000 0.000 0.301 139 R C -0.678 175.296 176.300 -0.542 0.000 0.962 139 R CA -0.611 55.205 56.100 -0.474 0.000 0.882 139 R CB 1.480 31.398 30.300 -0.637 0.000 1.143 139 R HN 0.610 nan 8.270 nan 0.000 0.452 140 I N 1.467 121.654 120.570 -0.637 0.000 2.530 140 I HA 0.456 4.626 4.170 -0.000 0.000 0.297 140 I C -0.555 175.283 176.117 -0.465 0.000 1.011 140 I CA -0.697 60.342 61.300 -0.435 0.000 1.107 140 I CB 1.858 39.593 38.000 -0.440 0.000 1.285 140 I HN 0.318 nan 8.210 nan 0.000 0.436 141 W N 3.624 124.884 121.300 -0.066 0.000 2.883 141 W HA 0.438 5.098 4.660 -0.000 0.000 0.335 141 W C -0.193 176.329 176.519 0.005 0.000 1.083 141 W CA -0.534 56.802 57.345 -0.016 0.000 1.233 141 W CB 2.519 31.974 29.460 -0.008 0.000 1.412 141 W HN 0.469 nan 8.180 nan 0.000 0.490 142 T N -2.061 112.643 114.554 0.250 0.000 2.919 142 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 142 T C 0.623 175.412 174.700 0.148 0.000 1.020 142 T CA -0.492 61.715 62.100 0.179 0.000 0.994 142 T CB 1.534 70.495 68.868 0.155 0.000 1.180 142 T HN 0.311 nan 8.240 nan 0.000 0.566 143 T N -0.685 113.933 114.554 0.107 0.000 4.320 143 T HA 0.345 4.695 4.350 -0.000 0.000 0.221 143 T C 0.088 174.829 174.700 0.068 0.000 0.896 143 T CA -0.519 61.628 62.100 0.077 0.000 0.928 143 T CB -1.459 67.445 68.868 0.060 0.000 1.369 143 T HN 0.703 nan 8.240 nan 0.000 0.836 144 T N 0.848 115.451 114.554 0.082 0.000 4.047 144 T HA 0.420 4.770 4.350 -0.000 0.000 0.286 144 T C -0.345 174.404 174.700 0.082 0.000 0.945 144 T CA -0.281 61.859 62.100 0.068 0.000 1.079 144 T CB -0.091 68.815 68.868 0.063 0.000 1.094 144 T HN 0.815 nan 8.240 nan 0.000 0.492 145 S N -0.145 115.604 115.700 0.081 0.000 2.683 145 S HA 0.564 5.034 4.470 -0.000 0.000 0.264 145 S C -2.664 171.961 174.600 0.042 0.000 1.066 145 S CA -1.114 57.136 58.200 0.083 0.000 0.846 145 S CB 1.558 64.854 63.200 0.161 0.000 1.114 145 S HN 0.055 nan 8.310 nan 0.000 0.476 146 D N -0.188 120.217 120.400 0.008 0.000 2.671 146 D HA 0.652 5.292 4.640 -0.000 0.000 0.232 146 D C 0.880 177.107 176.300 -0.121 0.000 1.114 146 D CA 0.458 54.432 54.000 -0.044 0.000 0.858 146 D CB 1.505 42.288 40.800 -0.027 0.000 1.544 146 D HN 1.192 nan 8.370 nan 0.000 0.471 147 G N 2.083 110.779 108.800 -0.174 0.000 2.594 147 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.297 147 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.297 147 G C -0.678 173.906 174.900 -0.527 0.000 1.273 147 G CA 0.498 45.439 45.100 -0.264 0.000 0.974 147 G HN 0.647 nan 8.290 nan 0.000 0.552 148 E N -1.154 118.754 120.200 -0.486 0.000 2.302 148 E HA 0.747 5.097 4.350 -0.000 0.000 0.263 148 E C 0.112 176.609 176.600 -0.172 0.000 0.897 148 E CA -0.070 55.911 56.400 -0.698 0.000 0.809 148 E CB 1.256 30.451 29.700 -0.842 0.000 1.270 148 E HN 1.545 nan 8.360 nan 0.000 0.410 149 A N 2.026 124.903 122.820 0.094 0.000 2.585 149 A HA 0.492 4.812 4.320 -0.000 0.000 0.266 149 A C 0.942 178.678 177.584 0.252 0.000 1.178 149 A CA 0.287 52.414 52.037 0.150 0.000 0.966 149 A CB 0.020 19.079 19.000 0.099 0.000 1.170 149 A HN 0.735 nan 8.150 nan 0.000 0.558 150 V N -1.244 118.962 119.914 0.488 0.000 0.413 150 V HA -0.448 3.672 4.120 -0.000 0.000 0.087 150 V C 1.648 177.823 176.094 0.135 0.000 2.753 150 V CA 2.749 65.224 62.300 0.291 0.000 3.809 150 V CB -1.639 30.277 31.823 0.156 0.000 1.090 150 V HN 0.661 nan 8.190 nan 0.000 1.133 151 E N 0.398 120.691 120.200 0.155 0.000 3.015 151 E HA 0.456 4.806 4.350 -0.000 0.000 0.334 151 E C 1.813 178.484 176.600 0.118 0.000 0.651 151 E CA 0.546 56.998 56.400 0.088 0.000 1.585 151 E CB -0.375 29.365 29.700 0.067 0.000 2.009 151 E HN 0.629 nan 8.360 nan 0.000 0.525 152 L N -1.413 119.880 121.223 0.118 0.000 2.705 152 L HA -0.366 3.974 4.340 -0.000 0.000 0.218 152 L C 0.559 177.500 176.870 0.120 0.000 1.743 152 L CA 1.904 56.815 54.840 0.119 0.000 0.755 152 L CB -1.390 40.755 42.059 0.144 0.000 1.336 152 L HN 0.266 nan 8.230 nan 0.000 0.400 153 A N -0.968 121.963 122.820 0.185 0.000 2.515 153 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 153 A C -0.119 177.424 177.584 -0.069 0.000 1.094 153 A CA 0.301 52.410 52.037 0.120 0.000 0.718 153 A CB 1.817 20.949 19.000 0.219 0.000 1.307 153 A HN 1.472 nan 8.150 nan 0.000 0.408 154 S N -0.189 115.419 115.700 -0.153 0.000 2.625 154 S HA 0.658 5.128 4.470 -0.000 0.000 0.268 154 S C -1.666 172.819 174.600 -0.191 0.000 1.075 154 S CA -0.543 57.450 58.200 -0.346 0.000 0.936 154 S CB 1.084 64.025 63.200 -0.432 0.000 1.190 154 S HN 1.365 nan 8.310 nan 0.000 0.474 155 E N 0.104 120.162 120.200 -0.237 0.000 2.748 155 E HA 0.458 4.808 4.350 -0.000 0.000 0.320 155 E C -1.830 174.643 176.600 -0.213 0.000 0.996 155 E CA 0.127 56.449 56.400 -0.131 0.000 0.835 155 E CB 1.811 31.506 29.700 -0.007 0.000 1.265 155 E HN 1.071 nan 8.360 nan 0.000 0.420 156 T N 2.156 116.611 114.554 -0.165 0.000 2.912 156 T HA 0.744 5.094 4.350 -0.000 0.000 0.299 156 T C -1.456 173.168 174.700 -0.127 0.000 1.052 156 T CA -0.564 61.427 62.100 -0.181 0.000 0.996 156 T CB 0.913 69.668 68.868 -0.188 0.000 1.070 156 T HN 0.164 nan 8.240 nan 0.000 0.465 157 L N 3.435 124.578 121.223 -0.133 0.000 2.381 157 L HA 0.749 5.089 4.340 -0.000 0.000 0.268 157 L C -0.206 176.604 176.870 -0.099 0.000 0.997 157 L CA -0.620 54.158 54.840 -0.103 0.000 0.818 157 L CB 2.118 44.111 42.059 -0.110 0.000 1.310 157 L HN 0.771 nan 8.230 nan 0.000 0.416 158 M N 2.413 121.972 119.600 -0.068 0.000 2.530 158 M HA 0.644 5.124 4.480 -0.000 0.000 0.307 158 M C -0.951 175.334 176.300 -0.024 0.000 1.161 158 M CA -0.867 54.401 55.300 -0.053 0.000 0.903 158 M CB 2.583 35.164 32.600 -0.031 0.000 1.711 158 M HN 0.334 nan 8.290 nan 0.000 0.451 159 K N 1.291 121.688 120.400 -0.005 0.000 2.542 159 K HA 0.483 4.803 4.320 -0.000 0.000 0.259 159 K C -1.604 175.124 176.600 0.212 0.000 0.932 159 K CA -0.608 55.727 56.287 0.081 0.000 0.820 159 K CB 1.841 34.381 32.500 0.067 0.000 1.345 159 K HN 0.481 nan 8.250 nan 0.000 0.432 160 R N 2.194 122.830 120.500 0.228 0.000 2.410 160 R HA 0.200 4.540 4.340 -0.000 0.000 0.288 160 R C 0.258 176.719 176.300 0.268 0.000 1.051 160 R CA -0.478 55.769 56.100 0.244 0.000 1.021 160 R CB 0.864 31.260 30.300 0.160 0.000 1.032 160 R HN 0.947 nan 8.270 nan 0.000 0.481 161 E N 1.631 121.902 120.200 0.119 0.000 3.056 161 E HA -0.026 4.324 4.350 -0.000 0.000 0.275 161 E C 0.226 176.712 176.600 -0.191 0.000 1.468 161 E CA -0.325 55.829 56.400 -0.409 0.000 1.219 161 E CB 0.293 29.672 29.700 -0.535 0.000 1.119 161 E HN 0.437 nan 8.360 nan 0.000 0.710 162 L N 0.272 121.358 121.223 -0.230 0.000 2.728 162 L HA 0.028 4.368 4.340 -0.000 0.000 0.238 162 L C 1.108 177.967 176.870 -0.019 0.000 1.143 162 L CA 0.702 55.502 54.840 -0.067 0.000 0.937 162 L CB -0.314 41.728 42.059 -0.029 0.000 1.225 162 L HN 1.065 nan 8.230 nan 0.000 0.507 163 T N -4.889 109.614 114.554 -0.084 0.000 11.150 163 T HA -0.356 3.994 4.350 -0.000 0.000 0.417 163 T C 0.582 175.244 174.700 -0.064 0.000 1.460 163 T CA 1.531 63.547 62.100 -0.140 0.000 2.433 163 T CB -1.165 67.625 68.868 -0.130 0.000 2.893 163 T HN 0.346 nan 8.240 nan 0.000 1.015 164 S N 0.566 116.273 115.700 0.013 0.000 2.543 164 S HA 0.656 5.126 4.470 -0.000 0.000 0.273 164 S C -1.489 173.177 174.600 0.110 0.000 1.152 164 S CA -0.394 57.807 58.200 0.002 0.000 0.910 164 S CB 1.209 64.388 63.200 -0.034 0.000 1.105 164 S HN 1.497 nan 8.310 nan 0.000 0.465 165 F N 2.244 122.155 119.950 -0.064 0.000 2.703 165 F HA 0.833 5.360 4.527 -0.000 0.000 0.308 165 F C -1.939 173.833 175.800 -0.046 0.000 1.126 165 F CA -0.882 57.087 58.000 -0.051 0.000 0.959 165 F CB 0.803 39.766 39.000 -0.062 0.000 1.297 165 F HN 0.443 nan 8.300 nan 0.000 0.441 166 V N 3.293 123.207 119.914 0.000 0.000 2.841 166 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 166 V C -1.697 174.442 176.094 0.075 0.000 1.090 166 V CA -0.685 61.548 62.300 -0.112 0.000 0.930 166 V CB 2.224 33.987 31.823 -0.101 0.000 1.014 166 V HN 0.956 nan 8.190 nan 0.000 0.425 167 V N 6.691 126.625 119.914 0.033 0.000 2.711 167 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 167 V C -0.659 175.414 176.094 -0.035 0.000 1.097 167 V CA -0.633 61.676 62.300 0.015 0.000 0.906 167 V CB 1.760 33.638 31.823 0.091 0.000 1.015 167 V HN 0.716 nan 8.190 nan 0.000 0.427 168 L N 4.482 125.667 121.223 -0.062 0.000 2.265 168 L HA 0.706 5.046 4.340 -0.000 0.000 0.288 168 L C -0.275 176.588 176.870 -0.012 0.000 1.058 168 L CA -0.500 54.311 54.840 -0.047 0.000 0.809 168 L CB 1.625 43.660 42.059 -0.040 0.000 1.179 168 L HN 0.504 nan 8.230 nan 0.000 0.429 169 V N 5.339 125.203 119.914 -0.083 0.000 2.864 169 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 169 V C -1.911 173.980 176.094 -0.338 0.000 1.073 169 V CA -1.542 60.614 62.300 -0.241 0.000 0.956 169 V CB 2.620 34.296 31.823 -0.245 0.000 1.023 169 V HN 0.667 nan 8.190 nan 0.000 0.435 170 P HA 0.387 nan 4.420 nan 0.000 0.272 170 P C -1.464 175.620 177.300 -0.360 0.000 1.230 170 P CA -0.187 62.633 63.100 -0.466 0.000 0.788 170 P CB 0.872 32.230 31.700 -0.570 0.000 0.949 171 Q N -0.943 118.669 119.800 -0.314 0.000 2.737 171 Q HA 0.579 4.919 4.340 -0.000 0.000 0.307 171 Q C -0.475 175.480 176.000 -0.074 0.000 0.905 171 Q CA -0.845 54.857 55.803 -0.168 0.000 0.753 171 Q CB 0.697 29.359 28.738 -0.127 0.000 1.463 171 Q HN 0.735 nan 8.270 nan 0.000 0.455 172 G N -0.058 108.753 108.800 0.019 0.000 2.846 172 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.660 172 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.660 172 G C -0.784 174.266 174.900 0.251 0.000 1.464 172 G CA -0.278 44.891 45.100 0.115 0.000 0.891 172 G HN 0.730 nan 8.290 nan 0.000 0.552 173 T N 3.788 118.443 114.554 0.168 0.000 2.799 173 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 173 T C -1.643 172.979 174.700 -0.130 0.000 0.973 173 T CA -0.373 61.765 62.100 0.064 0.000 1.035 173 T CB 1.792 70.663 68.868 0.006 0.000 0.932 173 T HN 0.696 nan 8.240 nan 0.000 0.469 174 P HA 0.201 nan 4.420 nan 0.000 0.271 174 P C 0.037 177.087 177.300 -0.417 0.000 1.216 174 P CA -0.279 62.214 63.100 -1.013 0.000 0.776 174 P CB 1.004 32.087 31.700 -1.028 0.000 0.881 175 D N 0.553 120.755 120.400 -0.331 0.000 2.224 175 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 175 D C 0.553 176.801 176.300 -0.087 0.000 0.965 175 D CA 1.156 55.069 54.000 -0.144 0.000 0.852 175 D CB 0.368 41.111 40.800 -0.097 0.000 0.947 175 D HN 0.146 nan 8.370 nan 0.000 0.494 176 V N 0.355 120.225 119.914 -0.073 0.000 3.012 176 V HA 0.272 4.392 4.120 -0.000 0.000 0.307 176 V C -0.926 175.212 176.094 0.073 0.000 1.166 176 V CA -0.885 61.436 62.300 0.036 0.000 0.974 176 V CB 2.907 34.814 31.823 0.140 0.000 1.040 176 V HN -0.151 nan 8.190 nan 0.000 0.428 177 Q N 3.421 123.254 119.800 0.056 0.000 2.305 177 Q HA 0.706 5.046 4.340 -0.000 0.000 0.271 177 Q C -1.747 174.272 176.000 0.032 0.000 1.046 177 Q CA -0.617 55.209 55.803 0.039 0.000 0.798 177 Q CB 3.160 31.891 28.738 -0.012 0.000 1.286 177 Q HN 0.585 nan 8.270 nan 0.000 0.435 178 L N 2.315 123.552 121.223 0.023 0.000 2.406 178 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 178 L C -0.467 176.390 176.870 -0.021 0.000 0.982 178 L CA -0.523 54.288 54.840 -0.048 0.000 0.843 178 L CB 1.968 43.897 42.059 -0.216 0.000 1.225 178 L HN 0.384 nan 8.230 nan 0.000 0.412 179 R N 3.914 124.418 120.500 0.008 0.000 2.265 179 R HA 0.638 4.978 4.340 -0.000 0.000 0.314 179 R C -1.257 175.052 176.300 0.014 0.000 1.053 179 R CA -0.257 55.856 56.100 0.022 0.000 0.931 179 R CB 0.660 30.988 30.300 0.047 0.000 1.024 179 R HN 0.574 nan 8.270 nan 0.000 0.457 180 L N 3.381 124.603 121.223 -0.001 0.000 2.354 180 L HA 0.420 4.760 4.340 -0.000 0.000 0.269 180 L C 0.566 177.440 176.870 0.005 0.000 1.005 180 L CA -0.979 53.844 54.840 -0.029 0.000 0.819 180 L CB 2.220 44.246 42.059 -0.056 0.000 1.311 180 L HN 0.778 nan 8.230 nan 0.000 0.423 181 T N -1.873 112.690 114.554 0.015 0.000 2.816 181 T HA 0.197 4.547 4.350 -0.000 0.000 0.282 181 T C 1.147 175.872 174.700 0.042 0.000 0.993 181 T CA -0.381 61.740 62.100 0.035 0.000 0.994 181 T CB 1.337 70.237 68.868 0.054 0.000 1.025 181 T HN 0.687 nan 8.240 nan 0.000 0.529 182 R N 1.072 121.598 120.500 0.044 0.000 2.115 182 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 182 R C -0.522 175.818 176.300 0.067 0.000 1.133 182 R CA 2.115 58.244 56.100 0.049 0.000 0.935 182 R CB -1.577 28.747 30.300 0.041 0.000 0.853 182 R HN 0.653 nan 8.270 nan 0.000 0.433 183 P HA -0.156 nan 4.420 nan 0.000 0.218 183 P C 0.776 178.159 177.300 0.138 0.000 1.148 183 P CA 1.516 64.674 63.100 0.097 0.000 0.822 183 P CB -0.117 31.640 31.700 0.095 0.000 0.784 184 Q N -0.366 119.517 119.800 0.139 0.000 2.046 184 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 184 Q C 2.497 178.577 176.000 0.133 0.000 0.975 184 Q CA 0.938 56.839 55.803 0.163 0.000 0.836 184 Q CB -0.658 28.058 28.738 -0.035 0.000 0.896 184 Q HN 0.238 nan 8.270 nan 0.000 0.428 185 L N 0.508 121.781 121.223 0.083 0.000 2.131 185 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 185 L C 2.011 178.953 176.870 0.120 0.000 1.092 185 L CA 1.250 56.151 54.840 0.102 0.000 0.759 185 L CB -0.287 41.821 42.059 0.081 0.000 0.903 185 L HN 0.329 nan 8.230 nan 0.000 0.435 186 T N -0.641 113.980 114.554 0.111 0.000 2.821 186 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 186 T C 1.901 176.667 174.700 0.111 0.000 1.046 186 T CA 0.806 62.966 62.100 0.100 0.000 1.139 186 T CB 0.032 68.950 68.868 0.083 0.000 0.871 186 T HN 0.192 nan 8.240 nan 0.000 0.454 187 K N 0.995 121.486 120.400 0.152 0.000 2.026 187 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 187 K C 2.378 179.063 176.600 0.142 0.000 1.048 187 K CA 0.745 57.122 56.287 0.151 0.000 0.929 187 K CB -0.999 31.637 32.500 0.225 0.000 0.713 187 K HN 0.242 nan 8.250 nan 0.000 0.439 188 V N 2.391 122.424 119.914 0.200 0.000 2.233 188 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 188 V C 2.532 178.678 176.094 0.087 0.000 1.050 188 V CA 1.687 64.077 62.300 0.149 0.000 1.010 188 V CB -0.580 31.372 31.823 0.216 0.000 0.637 188 V HN 0.230 nan 8.190 nan 0.000 0.444 189 L N 0.086 121.372 121.223 0.104 0.000 2.129 189 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 189 L C 2.144 179.045 176.870 0.052 0.000 1.087 189 L CA 2.051 56.938 54.840 0.077 0.000 0.757 189 L CB -0.921 41.186 42.059 0.079 0.000 0.896 189 L HN 0.513 nan 8.230 nan 0.000 0.434 190 N N -0.418 118.313 118.700 0.052 0.000 2.459 190 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 190 N C 1.806 177.326 175.510 0.017 0.000 1.046 190 N CA 0.650 53.721 53.050 0.035 0.000 0.904 190 N CB 0.057 38.566 38.487 0.037 0.000 0.964 190 N HN 0.313 nan 8.380 nan 0.000 0.444 191 A N 0.919 123.743 122.820 0.007 0.000 1.984 191 A HA -0.003 4.317 4.320 -0.000 0.000 0.214 191 A C 1.315 178.879 177.584 -0.034 0.000 1.173 191 A CA 0.386 52.412 52.037 -0.019 0.000 0.673 191 A CB -0.643 18.331 19.000 -0.043 0.000 0.830 191 A HN 0.325 nan 8.150 nan 0.000 0.453 192 T N -0.730 113.805 114.554 -0.031 0.000 2.946 192 T HA 0.412 4.762 4.350 -0.000 0.000 0.311 192 T C 0.731 175.426 174.700 -0.009 0.000 1.063 192 T CA -0.180 61.905 62.100 -0.024 0.000 1.139 192 T CB 0.796 69.678 68.868 0.023 0.000 0.994 192 T HN 0.576 nan 8.240 nan 0.000 0.547 193 G N 0.474 109.267 108.800 -0.011 0.000 2.634 193 G HA2 0.498 4.458 3.960 -0.000 0.000 0.255 193 G HA3 0.498 4.458 3.960 -0.000 0.000 0.255 193 G C 0.569 175.473 174.900 0.007 0.000 1.205 193 G CA -0.595 44.503 45.100 -0.003 0.000 0.884 193 G HN 1.351 nan 8.290 nan 0.000 0.549 194 A N 0.080 122.904 122.820 0.007 0.000 2.624 194 A HA 0.423 4.743 4.320 -0.000 0.000 0.287 194 A C 0.166 177.753 177.584 0.005 0.000 1.087 194 A CA 0.133 52.175 52.037 0.009 0.000 0.964 194 A CB 0.239 19.242 19.000 0.005 0.000 1.231 194 A HN 0.745 nan 8.150 nan 0.000 0.551 195 D N -1.628 118.776 120.400 0.007 0.000 2.609 195 D HA 0.135 4.775 4.640 -0.000 0.000 0.239 195 D C 0.626 176.932 176.300 0.010 0.000 1.229 195 D CA 0.302 54.306 54.000 0.006 0.000 0.808 195 D CB 0.781 41.582 40.800 0.002 0.000 1.448 195 D HN 0.051 nan 8.370 nan 0.000 0.433 196 S N -0.410 115.296 115.700 0.011 0.000 2.465 196 S HA -0.103 4.367 4.470 -0.000 0.000 0.241 196 S C 1.565 176.172 174.600 0.012 0.000 1.000 196 S CA 0.964 59.172 58.200 0.014 0.000 0.964 196 S CB -0.343 62.865 63.200 0.014 0.000 0.763 196 S HN 0.634 nan 8.310 nan 0.000 0.512 197 A N 1.114 123.939 122.820 0.009 0.000 2.345 197 A HA 0.401 4.721 4.320 -0.000 0.000 0.225 197 A C 0.971 178.560 177.584 0.008 0.000 1.243 197 A CA 0.355 52.398 52.037 0.009 0.000 0.875 197 A CB -0.185 18.819 19.000 0.007 0.000 0.929 197 A HN 0.639 nan 8.150 nan 0.000 0.502 198 T N -0.562 113.996 114.554 0.006 0.000 3.198 198 T HA 0.444 4.794 4.350 -0.000 0.000 0.352 198 T C -3.032 171.665 174.700 -0.005 0.000 1.197 198 T CA -1.619 60.483 62.100 0.003 0.000 1.427 198 T CB 1.320 70.190 68.868 0.003 0.000 0.983 198 T HN 0.096 nan 8.240 nan 0.000 0.560 199 P HA 0.303 nan 4.420 nan 0.000 0.269 199 P C -0.557 176.704 177.300 -0.065 0.000 1.215 199 P CA 0.071 63.159 63.100 -0.021 0.000 0.780 199 P CB 0.694 32.384 31.700 -0.018 0.000 0.898 200 T N 1.217 115.733 114.554 -0.064 0.000 2.824 200 T HA 0.396 4.746 4.350 -0.000 0.000 0.282 200 T C -0.314 174.295 174.700 -0.152 0.000 0.993 200 T CA -0.280 61.742 62.100 -0.130 0.000 0.967 200 T CB 1.059 69.913 68.868 -0.024 0.000 0.960 200 T HN 0.254 nan 8.240 nan 0.000 0.441 201 T N 3.095 117.371 114.554 -0.464 0.000 2.797 201 T HA 0.581 4.931 4.350 -0.000 0.000 0.279 201 T C -0.928 173.599 174.700 -0.289 0.000 0.991 201 T CA -0.390 61.469 62.100 -0.403 0.000 0.979 201 T CB 0.350 68.722 68.868 -0.826 0.000 0.943 201 T HN 0.336 nan 8.240 nan 0.000 0.444 202 F N 2.694 122.678 119.950 0.057 0.000 2.388 202 F HA 0.413 4.940 4.527 -0.000 0.000 0.358 202 F C 0.602 176.623 175.800 0.368 0.000 1.122 202 F CA -0.880 57.298 58.000 0.297 0.000 1.056 202 F CB 1.219 40.588 39.000 0.615 0.000 1.155 202 F HN 0.496 nan 8.300 nan 0.000 0.461 203 E N 5.365 125.742 120.200 0.294 0.000 2.224 203 E HA 0.360 4.710 4.350 -0.000 0.000 0.265 203 E C -1.872 174.667 176.600 -0.101 0.000 0.878 203 E CA -0.652 55.816 56.400 0.113 0.000 0.759 203 E CB 1.624 31.441 29.700 0.195 0.000 1.164 203 E HN 0.652 nan 8.360 nan 0.000 0.414 204 L N 5.286 126.116 121.223 -0.655 0.000 2.283 204 L HA 0.513 4.853 4.340 -0.000 0.000 0.281 204 L C 0.362 177.027 176.870 -0.343 0.000 1.033 204 L CA -0.349 54.143 54.840 -0.581 0.000 0.848 204 L CB 0.479 41.822 42.059 -1.194 0.000 1.226 204 L HN 0.809 nan 8.230 nan 0.000 0.429 205 G N 2.482 111.191 108.800 -0.151 0.000 2.653 205 G HA2 0.295 4.255 3.960 -0.000 0.000 0.265 205 G HA3 0.295 4.255 3.960 -0.000 0.000 0.265 205 G C 1.053 175.903 174.900 -0.084 0.000 1.237 205 G CA -0.443 44.598 45.100 -0.099 0.000 0.946 205 G HN 0.423 nan 8.290 nan 0.000 0.522 206 V N 1.576 121.456 119.914 -0.056 0.000 2.218 206 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 206 V C 2.789 178.865 176.094 -0.029 0.000 1.057 206 V CA 2.398 64.675 62.300 -0.038 0.000 1.022 206 V CB -0.669 31.137 31.823 -0.028 0.000 0.645 206 V HN 0.904 nan 8.190 nan 0.000 0.451 207 N N 1.134 119.818 118.700 -0.027 0.000 2.609 207 N HA -0.009 4.731 4.740 -0.000 0.000 0.190 207 N C 1.278 176.778 175.510 -0.018 0.000 1.157 207 N CA 1.217 54.255 53.050 -0.020 0.000 0.918 207 N CB 0.038 38.512 38.487 -0.021 0.000 0.978 207 N HN 0.836 nan 8.380 nan 0.000 0.448 208 G N 0.432 109.217 108.800 -0.026 0.000 2.141 208 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.195 208 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.195 208 G C -0.344 174.558 174.900 0.004 0.000 1.012 208 G CA 0.007 45.093 45.100 -0.023 0.000 0.696 208 G HN 0.602 nan 8.290 nan 0.000 0.508 209 K N 0.330 120.732 120.400 0.004 0.000 2.285 209 K HA 0.555 4.875 4.320 -0.000 0.000 0.286 209 K C -0.571 176.092 176.600 0.105 0.000 1.072 209 K CA -0.916 55.394 56.287 0.039 0.000 0.913 209 K CB 0.131 32.624 32.500 -0.011 0.000 1.067 209 K HN 0.060 nan 8.250 nan 0.000 0.479 210 F N 3.263 123.221 119.950 0.014 0.000 2.410 210 F HA 0.370 4.897 4.527 -0.000 0.000 0.349 210 F C -0.907 174.971 175.800 0.129 0.000 1.117 210 F CA -0.322 57.707 58.000 0.049 0.000 1.104 210 F CB 1.243 40.312 39.000 0.116 0.000 1.122 210 F HN 0.406 nan 8.300 nan 0.000 0.483 211 S N 3.912 119.349 115.700 -0.438 0.000 2.549 211 S HA 0.791 5.261 4.470 -0.000 0.000 0.280 211 S C -1.378 172.935 174.600 -0.479 0.000 1.109 211 S CA -0.750 57.216 58.200 -0.388 0.000 0.905 211 S CB 2.082 65.211 63.200 -0.117 0.000 1.081 211 S HN 0.421 nan 8.310 nan 0.000 0.477 212 V N 3.716 123.410 119.914 -0.368 0.000 2.577 212 V HA 0.804 4.924 4.120 -0.000 0.000 0.303 212 V C -1.096 174.949 176.094 -0.080 0.000 1.042 212 V CA -0.651 61.369 62.300 -0.468 0.000 0.872 212 V CB 0.870 32.270 31.823 -0.705 0.000 0.998 212 V HN 0.878 nan 8.190 nan 0.000 0.423 213 F N 1.498 121.285 119.950 -0.271 0.000 2.741 213 F HA 0.949 5.476 4.527 -0.000 0.000 0.313 213 F C -0.309 175.428 175.800 -0.104 0.000 1.153 213 F CA -0.540 57.361 58.000 -0.165 0.000 0.931 213 F CB 1.655 40.573 39.000 -0.137 0.000 1.335 213 F HN 0.554 nan 8.300 nan 0.000 0.460 214 T N -3.753 110.864 114.554 0.105 0.000 2.716 214 T HA 0.395 4.745 4.350 -0.000 0.000 0.286 214 T C 0.475 175.260 174.700 0.142 0.000 1.052 214 T CA -0.009 62.109 62.100 0.030 0.000 1.024 214 T CB 0.903 69.771 68.868 -0.001 0.000 1.349 214 T HN 1.199 nan 8.240 nan 0.000 0.525 215 T N -1.425 113.178 114.554 0.081 0.000 3.215 215 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 215 T C 1.193 175.924 174.700 0.051 0.000 1.149 215 T CA 0.765 62.912 62.100 0.080 0.000 1.042 215 T CB -0.782 68.116 68.868 0.050 0.000 0.966 215 T HN 1.054 nan 8.240 nan 0.000 0.534 216 S N -0.735 114.993 115.700 0.046 0.000 2.800 216 S HA 0.275 4.745 4.470 -0.000 0.000 0.266 216 S C 0.291 174.902 174.600 0.017 0.000 1.029 216 S CA 0.080 58.293 58.200 0.023 0.000 1.302 216 S CB 0.405 63.613 63.200 0.013 0.000 1.212 216 S HN 0.769 nan 8.310 nan 0.000 0.683 217 T N -1.123 113.452 114.554 0.035 0.000 2.923 217 T HA 0.737 5.087 4.350 -0.000 0.000 0.311 217 T C -1.098 173.631 174.700 0.049 0.000 1.183 217 T CA -0.630 61.482 62.100 0.020 0.000 1.020 217 T CB 1.312 70.184 68.868 0.007 0.000 1.165 217 T HN 0.664 nan 8.240 nan 0.000 0.482 218 C N 2.333 121.632 119.300 -0.002 0.000 3.082 218 C HA 0.858 5.318 4.460 -0.000 0.000 0.324 218 C C -1.716 173.218 174.990 -0.094 0.000 1.210 218 C CA -0.071 58.936 59.018 -0.019 0.000 1.366 218 C CB 0.771 28.453 27.740 -0.096 0.000 1.756 218 C HN 1.094 nan 8.230 nan 0.000 0.485 219 V N 3.365 123.199 119.914 -0.133 0.000 2.891 219 V HA 0.820 4.940 4.120 -0.000 0.000 0.304 219 V C -0.313 175.592 176.094 -0.315 0.000 1.171 219 V CA -0.235 61.922 62.300 -0.237 0.000 0.943 219 V CB 2.108 33.831 31.823 -0.168 0.000 1.037 219 V HN 1.017 nan 8.190 nan 0.000 0.427 220 T N 3.680 117.943 114.554 -0.486 0.000 2.916 220 T HA 0.857 5.207 4.350 -0.000 0.000 0.305 220 T C -1.703 172.653 174.700 -0.572 0.000 1.119 220 T CA -0.145 61.729 62.100 -0.376 0.000 1.008 220 T CB 1.157 69.892 68.868 -0.222 0.000 1.129 220 T HN 0.317 nan 8.240 nan 0.000 0.480 221 F N 1.103 121.057 119.950 0.007 0.000 2.675 221 F HA 0.831 5.358 4.527 -0.000 0.000 0.324 221 F C 0.216 176.049 175.800 0.055 0.000 1.106 221 F CA -1.253 56.782 58.000 0.059 0.000 0.970 221 F CB 1.588 40.675 39.000 0.144 0.000 1.385 221 F HN 0.718 nan 8.300 nan 0.000 0.489 222 A N 0.525 123.481 122.820 0.226 0.000 2.271 222 A HA 0.775 5.095 4.320 -0.000 0.000 0.317 222 A C 0.251 177.853 177.584 0.030 0.000 1.245 222 A CA 0.010 52.100 52.037 0.089 0.000 0.857 222 A CB 0.476 19.490 19.000 0.023 0.000 1.175 222 A HN 1.000 nan 8.150 nan 0.000 0.512 223 A N 2.780 125.607 122.820 0.011 0.000 3.154 223 A HA 0.478 4.798 4.320 -0.000 0.000 0.157 223 A C 0.785 178.260 177.584 -0.182 0.000 0.966 223 A CA 1.232 53.229 52.037 -0.067 0.000 1.076 223 A CB -0.332 18.638 19.000 -0.049 0.000 0.868 223 A HN 1.271 nan 8.150 nan 0.000 0.549 224 R N -1.715 118.705 120.500 -0.134 0.000 1.018 224 R HA -0.059 4.281 4.340 -0.000 0.000 0.429 224 R C -1.081 175.162 176.300 -0.094 0.000 1.320 224 R CA 0.384 56.397 56.100 -0.144 0.000 0.762 224 R CB -0.977 29.168 30.300 -0.258 0.000 2.713 224 R HN 0.794 nan 8.270 nan 0.000 0.517 225 E N 3.576 123.772 120.200 -0.007 0.000 2.417 225 E HA -0.013 4.337 4.350 -0.000 0.000 0.261 225 E C -0.088 176.581 176.600 0.116 0.000 1.000 225 E CA -0.032 56.395 56.400 0.046 0.000 0.919 225 E CB 0.590 30.308 29.700 0.030 0.000 0.955 225 E HN 0.313 nan 8.360 nan 0.000 0.455 226 E N 3.359 123.662 120.200 0.173 0.000 2.168 226 E HA 0.286 4.636 4.350 -0.000 0.000 0.254 226 E C 0.265 176.928 176.600 0.105 0.000 1.228 226 E CA -0.038 56.493 56.400 0.218 0.000 0.956 226 E CB 0.153 29.947 29.700 0.155 0.000 1.031 226 E HN 0.537 nan 8.360 nan 0.000 0.441 248 Q N -1.590 118.217 119.800 0.013 0.000 2.091 248 Q HA -0.426 3.914 4.340 -0.000 0.000 0.304 248 Q C 2.249 178.262 176.000 0.022 0.000 2.420 248 Q CA 3.294 59.106 55.803 0.015 0.000 0.668 248 Q CB -1.995 26.750 28.738 0.012 0.000 1.119 248 Q HN 2.100 nan 8.270 nan 0.000 0.696 249 A N 1.607 124.441 122.820 0.023 0.000 1.903 249 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 249 A C 2.504 180.110 177.584 0.037 0.000 1.191 249 A CA 3.825 55.879 52.037 0.029 0.000 0.638 249 A CB -1.300 17.715 19.000 0.025 0.000 0.823 249 A HN 1.229 nan 8.150 nan 0.000 0.451 250 A N -0.482 122.359 122.820 0.034 0.000 2.015 250 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 250 A C 2.377 179.989 177.584 0.047 0.000 1.163 250 A CA 1.741 53.803 52.037 0.041 0.000 0.646 250 A CB -0.930 18.090 19.000 0.033 0.000 0.806 250 A HN 1.258 nan 8.150 nan 0.000 0.448 251 A N 0.339 123.182 122.820 0.037 0.000 2.194 251 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 251 A C 1.413 179.029 177.584 0.053 0.000 1.162 251 A CA 1.672 53.730 52.037 0.035 0.000 0.674 251 A CB -0.771 18.242 19.000 0.021 0.000 0.789 251 A HN 0.556 nan 8.150 nan 0.000 0.470 252 N N -0.008 118.732 118.700 0.067 0.000 2.567 252 N HA 0.160 4.900 4.740 -0.000 0.000 0.195 252 N C 1.107 176.692 175.510 0.126 0.000 1.242 252 N CA 0.736 53.842 53.050 0.092 0.000 0.884 252 N CB -0.170 38.377 38.487 0.101 0.000 1.007 252 N HN 0.489 nan 8.380 nan 0.000 0.450 253 A N 0.396 123.286 122.820 0.118 0.000 2.238 253 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 253 A C 1.664 179.388 177.584 0.233 0.000 1.177 253 A CA 0.451 52.581 52.037 0.156 0.000 0.804 253 A CB -0.142 18.930 19.000 0.120 0.000 0.823 253 A HN 0.412 nan 8.150 nan 0.000 0.482 254 K N -1.107 119.407 120.400 0.190 0.000 2.372 254 K HA 0.158 4.478 4.320 -0.000 0.000 0.200 254 K C -0.555 176.220 176.600 0.292 0.000 1.022 254 K CA 0.209 56.636 56.287 0.234 0.000 1.125 254 K CB 0.162 32.688 32.500 0.043 0.000 0.855 254 K HN 0.080 nan 8.250 nan 0.000 0.524 255 T N 1.480 116.157 114.554 0.205 0.000 2.758 255 T HA 0.294 4.644 4.350 -0.000 0.000 0.285 255 T C -1.046 173.673 174.700 0.032 0.000 0.981 255 T CA -0.717 61.423 62.100 0.066 0.000 0.965 255 T CB 1.817 70.672 68.868 -0.021 0.000 0.927 255 T HN 0.099 nan 8.240 nan 0.000 0.448 256 V N 4.636 124.508 119.914 -0.070 0.000 2.667 256 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 256 V C -1.683 174.277 176.094 -0.225 0.000 1.048 256 V CA -0.758 61.503 62.300 -0.065 0.000 0.928 256 V CB 1.253 33.017 31.823 -0.099 0.000 1.004 256 V HN 0.810 nan 8.190 nan 0.000 0.444 257 Y N 4.136 124.426 120.300 -0.015 0.000 2.420 257 Y HA 0.905 5.455 4.550 -0.000 0.000 0.334 257 Y C 0.778 176.663 175.900 -0.025 0.000 1.094 257 Y CA 0.298 58.392 58.100 -0.011 0.000 1.126 257 Y CB 2.234 40.691 38.460 -0.004 0.000 1.217 257 Y HN 0.961 nan 8.280 nan 0.000 0.462 258 G N 0.674 109.533 108.800 0.097 0.000 2.634 258 G HA2 0.443 4.403 3.960 -0.000 0.000 0.309 258 G HA3 0.443 4.403 3.960 -0.000 0.000 0.309 258 G C -1.921 173.010 174.900 0.051 0.000 1.299 258 G CA -0.899 44.231 45.100 0.050 0.000 0.798 258 G HN 0.463 nan 8.290 nan 0.000 0.490 259 E N 0.430 120.652 120.200 0.037 0.000 2.187 259 E HA 0.412 4.761 4.350 -0.000 0.000 0.268 259 E C -0.316 176.321 176.600 0.062 0.000 0.896 259 E CA -0.651 55.775 56.400 0.044 0.000 0.766 259 E CB 0.599 30.313 29.700 0.023 0.000 1.142 259 E HN 0.465 nan 8.360 nan 0.000 0.408 260 N N 2.962 121.735 118.700 0.121 0.000 2.758 260 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 260 N C 0.464 176.068 175.510 0.157 0.000 1.076 260 N CA 1.215 54.406 53.050 0.235 0.000 0.696 260 N CB -1.609 36.946 38.487 0.112 0.000 0.979 260 N HN 0.718 nan 8.380 nan 0.000 0.550 261 T N -2.474 112.167 114.554 0.144 0.000 3.228 261 T HA -0.118 4.232 4.350 -0.000 0.000 0.261 261 T C 1.475 176.207 174.700 0.053 0.000 1.171 261 T CA 1.235 63.359 62.100 0.041 0.000 1.056 261 T CB -0.317 68.555 68.868 0.007 0.000 0.938 261 T HN 0.578 nan 8.240 nan 0.000 0.539 262 H N -0.741 118.308 119.070 -0.034 0.000 2.592 262 H HA 0.281 4.837 4.556 -0.000 0.000 0.265 262 H C 0.970 176.280 175.328 -0.029 0.000 0.955 262 H CA -0.393 55.636 56.048 -0.033 0.000 1.175 262 H CB -0.077 29.674 29.762 -0.019 0.000 1.433 262 H HN 0.143 nan 8.280 nan 0.000 0.537 263 R N 3.644 123.832 120.500 -0.520 0.000 2.272 263 R HA 0.078 4.418 4.340 -0.000 0.000 0.334 263 R C -0.320 175.881 176.300 -0.164 0.000 1.117 263 R CA 0.178 56.058 56.100 -0.365 0.000 0.966 263 R CB -0.168 29.934 30.300 -0.330 0.000 1.049 263 R HN 0.481 nan 8.270 nan 0.000 0.477 264 T N 1.551 116.021 114.554 -0.141 0.000 2.813 264 T HA 0.491 4.841 4.350 -0.000 0.000 0.297 264 T C 0.128 174.796 174.700 -0.054 0.000 1.036 264 T CA -0.343 61.648 62.100 -0.183 0.000 1.044 264 T CB 0.548 69.349 68.868 -0.112 0.000 0.993 264 T HN 0.444 nan 8.240 nan 0.000 0.535 265 F N -2.394 117.523 119.950 -0.055 0.000 2.769 265 F HA 0.657 5.184 4.527 -0.000 0.000 0.313 265 F C -0.944 174.860 175.800 0.007 0.000 1.146 265 F CA -1.317 56.658 58.000 -0.043 0.000 0.934 265 F CB 1.230 40.170 39.000 -0.101 0.000 1.283 265 F HN 0.650 nan 8.300 nan 0.000 0.443 266 S N 2.276 118.200 115.700 0.373 0.000 2.389 266 S HA 0.682 5.152 4.470 -0.000 0.000 0.201 266 S C -1.683 173.082 174.600 0.275 0.000 1.422 266 S CA -0.354 58.022 58.200 0.294 0.000 1.216 266 S CB 0.373 63.676 63.200 0.172 0.000 1.130 266 S HN 0.710 nan 8.310 nan 0.000 0.465 267 V N 4.174 124.302 119.914 0.356 0.000 2.612 267 V HA 0.630 4.750 4.120 -0.000 0.000 0.301 267 V C -0.109 176.117 176.094 0.220 0.000 1.046 267 V CA -0.549 61.892 62.300 0.235 0.000 0.946 267 V CB 2.012 33.942 31.823 0.180 0.000 1.003 267 V HN 0.581 nan 8.190 nan 0.000 0.459 268 V N 4.337 124.336 119.914 0.142 0.000 2.555 268 V HA 0.444 4.564 4.120 -0.000 0.000 0.302 268 V C -0.165 175.996 176.094 0.112 0.000 1.038 268 V CA -0.658 61.706 62.300 0.106 0.000 0.887 268 V CB 1.969 33.822 31.823 0.050 0.000 0.991 268 V HN 0.596 nan 8.190 nan 0.000 0.434 269 V N 3.951 123.941 119.914 0.127 0.000 2.481 269 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 269 V C 0.708 176.844 176.094 0.070 0.000 1.042 269 V CA 0.016 62.376 62.300 0.100 0.000 0.928 269 V CB 1.635 33.527 31.823 0.115 0.000 0.986 269 V HN 1.041 nan 8.190 nan 0.000 0.462 270 D N 3.100 123.541 120.400 0.068 0.000 1.998 270 D HA -0.163 4.477 4.640 -0.000 0.000 0.267 270 D C 1.293 177.623 176.300 0.049 0.000 1.246 270 D CA 1.952 55.987 54.000 0.057 0.000 1.065 270 D CB 0.006 40.845 40.800 0.065 0.000 1.749 270 D HN 0.762 nan 8.370 nan 0.000 0.599 271 D N -0.613 119.820 120.400 0.055 0.000 2.369 271 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 271 D C -0.382 175.947 176.300 0.049 0.000 1.077 271 D CA -0.155 53.871 54.000 0.045 0.000 0.842 271 D CB -0.056 40.770 40.800 0.044 0.000 0.947 271 D HN 0.256 nan 8.370 nan 0.000 0.509 272 C N 1.080 120.415 119.300 0.058 0.000 1.678 272 C HA -0.189 4.271 4.460 -0.000 0.000 0.199 272 C C 1.401 176.424 174.990 0.056 0.000 0.913 272 C CA 0.492 59.535 59.018 0.042 0.000 3.269 272 C CB -1.806 25.950 27.740 0.026 0.000 1.861 272 C HN 0.296 nan 8.230 nan 0.000 0.218 273 S N 4.848 120.613 115.700 0.108 0.000 2.539 273 S HA 0.090 4.560 4.470 -0.000 0.000 0.221 273 S C 1.634 176.345 174.600 0.184 0.000 0.987 273 S CA 0.301 58.611 58.200 0.183 0.000 0.929 273 S CB 0.009 63.383 63.200 0.289 0.000 0.832 273 S HN 0.842 nan 8.310 nan 0.000 0.492 274 M N 1.410 120.950 119.600 -0.100 0.000 2.151 274 M HA -0.274 4.206 4.480 -0.000 0.000 0.256 274 M C 2.378 178.660 176.300 -0.030 0.000 1.072 274 M CA 1.914 56.968 55.300 -0.411 0.000 1.090 274 M CB -0.394 31.811 32.600 -0.658 0.000 1.294 274 M HN 0.274 nan 8.290 nan 0.000 0.415 275 R N 0.142 120.652 120.500 0.016 0.000 2.080 275 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 275 R C 2.170 178.556 176.300 0.144 0.000 1.137 275 R CA 1.897 58.041 56.100 0.073 0.000 0.943 275 R CB -0.399 29.936 30.300 0.059 0.000 0.846 275 R HN 0.407 nan 8.270 nan 0.000 0.431 276 A N 0.280 123.219 122.820 0.199 0.000 1.883 276 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 276 A C 2.317 180.169 177.584 0.446 0.000 1.186 276 A CA 1.916 54.161 52.037 0.347 0.000 0.624 276 A CB -0.767 18.433 19.000 0.334 0.000 0.822 276 A HN 0.254 nan 8.150 nan 0.000 0.444 277 V N 0.124 120.265 119.914 0.378 0.000 2.261 277 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 277 V C 2.586 178.740 176.094 0.100 0.000 1.047 277 V CA 2.062 64.441 62.300 0.131 0.000 1.015 277 V CB -0.857 31.115 31.823 0.249 0.000 0.642 277 V HN 0.572 nan 8.190 nan 0.000 0.446 278 L N -0.382 120.949 121.223 0.179 0.000 2.083 278 L HA -0.184 4.155 4.340 -0.000 0.000 0.209 278 L C 2.714 179.638 176.870 0.091 0.000 1.083 278 L CA 1.628 56.547 54.840 0.132 0.000 0.752 278 L CB -0.570 41.575 42.059 0.143 0.000 0.899 278 L HN 0.276 nan 8.230 nan 0.000 0.433 279 R N 0.586 121.151 120.500 0.107 0.000 2.092 279 R HA -0.186 4.154 4.340 -0.000 0.000 0.231 279 R C 2.355 178.704 176.300 0.082 0.000 1.119 279 R CA 1.246 57.404 56.100 0.096 0.000 0.970 279 R CB -0.247 30.122 30.300 0.116 0.000 0.864 279 R HN 0.055 nan 8.270 nan 0.000 0.440 280 R N 0.434 120.981 120.500 0.080 0.000 2.092 280 R HA 0.049 4.389 4.340 -0.000 0.000 0.231 280 R C 1.630 177.922 176.300 -0.012 0.000 1.119 280 R CA 1.576 57.692 56.100 0.026 0.000 0.970 280 R CB -0.589 29.656 30.300 -0.093 0.000 0.864 280 R HN 0.391 nan 8.270 nan 0.000 0.440 281 L N 1.008 122.219 121.223 -0.019 0.000 2.599 281 L HA 0.123 4.463 4.340 -0.000 0.000 0.230 281 L C 0.256 177.129 176.870 0.005 0.000 1.141 281 L CA 0.314 55.141 54.840 -0.021 0.000 0.877 281 L CB -0.320 41.721 42.059 -0.029 0.000 1.009 281 L HN 0.323 nan 8.230 nan 0.000 0.447 282 Q N -0.175 119.639 119.800 0.024 0.000 2.434 282 Q HA -0.188 4.152 4.340 -0.000 0.000 0.299 282 Q C -0.163 175.852 176.000 0.027 0.000 1.286 282 Q CA -0.007 55.814 55.803 0.031 0.000 0.872 282 Q CB -1.710 27.046 28.738 0.028 0.000 1.193 282 Q HN 0.234 nan 8.270 nan 0.000 0.466 283 V N 0.354 120.288 119.914 0.032 0.000 2.493 283 V HA 0.038 4.158 4.120 -0.000 0.000 0.292 283 V C 1.733 177.848 176.094 0.035 0.000 1.016 283 V CA 1.201 63.519 62.300 0.031 0.000 1.097 283 V CB 1.015 32.866 31.823 0.047 0.000 0.947 283 V HN 0.575 nan 8.190 nan 0.000 0.479 284 G N 4.373 113.188 108.800 0.025 0.000 2.688 284 G HA2 0.283 4.243 3.960 -0.000 0.000 0.211 284 G HA3 0.283 4.243 3.960 -0.000 0.000 0.211 284 G C 0.634 175.555 174.900 0.035 0.000 1.399 284 G CA 0.607 45.723 45.100 0.028 0.000 0.901 284 G HN 0.975 nan 8.290 nan 0.000 0.555 285 G N -2.141 106.676 108.800 0.027 0.000 2.887 285 G HA2 0.659 4.619 3.960 -0.000 0.000 0.277 285 G HA3 0.659 4.619 3.960 -0.000 0.000 0.277 285 G C -0.427 174.489 174.900 0.027 0.000 1.346 285 G CA -0.006 45.113 45.100 0.031 0.000 1.058 285 G HN 1.335 nan 8.290 nan 0.000 0.535 286 G N -2.368 106.448 108.800 0.026 0.000 2.441 286 G HA2 0.500 4.460 3.960 -0.000 0.000 0.294 286 G HA3 0.500 4.460 3.960 -0.000 0.000 0.294 286 G C -1.393 173.517 174.900 0.017 0.000 1.393 286 G CA -0.387 44.726 45.100 0.022 0.000 0.796 286 G HN 0.686 nan 8.290 nan 0.000 0.494 287 T N 1.277 115.836 114.554 0.008 0.000 2.779 287 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 287 T C 0.068 174.754 174.700 -0.024 0.000 0.987 287 T CA -0.302 61.796 62.100 -0.003 0.000 0.966 287 T CB 0.961 69.824 68.868 -0.009 0.000 0.933 287 T HN 0.417 nan 8.240 nan 0.000 0.442 288 L N 4.072 125.273 121.223 -0.037 0.000 2.260 288 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 288 L C 0.303 177.045 176.870 -0.213 0.000 1.057 288 L CA -0.585 54.163 54.840 -0.154 0.000 0.811 288 L CB 0.547 42.557 42.059 -0.082 0.000 1.184 288 L HN 0.415 nan 8.230 nan 0.000 0.429 289 K N 4.278 124.493 120.400 -0.308 0.000 2.307 289 K HA 0.515 4.835 4.320 -0.000 0.000 0.263 289 K C -1.226 175.096 176.600 -0.463 0.000 0.973 289 K CA -0.398 55.724 56.287 -0.276 0.000 0.846 289 K CB 1.554 33.968 32.500 -0.142 0.000 1.100 289 K HN 0.209 nan 8.250 nan 0.000 0.438 290 F N 2.797 122.528 119.950 -0.365 0.000 2.404 290 F HA 0.349 4.876 4.527 -0.000 0.000 0.354 290 F C -0.241 175.265 175.800 -0.491 0.000 1.122 290 F CA -0.808 56.969 58.000 -0.372 0.000 1.080 290 F CB 0.605 39.282 39.000 -0.539 0.000 1.131 290 F HN 0.352 nan 8.300 nan 0.000 0.471 291 F N 4.647 124.575 119.950 -0.036 0.000 2.303 291 F HA 0.332 4.859 4.527 -0.000 0.000 0.368 291 F C 0.762 176.539 175.800 -0.039 0.000 1.105 291 F CA -0.506 57.471 58.000 -0.038 0.000 1.153 291 F CB 0.536 39.502 39.000 -0.057 0.000 1.362 291 F HN 0.415 nan 8.300 nan 0.000 0.511 292 L N 0.734 121.978 121.223 0.035 0.000 2.375 292 L HA -0.040 4.300 4.340 -0.000 0.000 0.215 292 L C 2.354 179.243 176.870 0.032 0.000 1.108 292 L CA 1.021 55.864 54.840 0.005 0.000 0.830 292 L CB -0.469 41.557 42.059 -0.056 0.000 0.959 292 L HN 0.657 nan 8.230 nan 0.000 0.457 293 T N -3.347 111.235 114.554 0.046 0.000 2.937 293 T HA -0.046 4.304 4.350 -0.000 0.000 0.260 293 T C 1.231 175.956 174.700 0.043 0.000 1.051 293 T CA 0.562 62.687 62.100 0.041 0.000 1.141 293 T CB -0.780 68.110 68.868 0.037 0.000 0.879 293 T HN 0.353 nan 8.240 nan 0.000 0.459 294 T N 1.022 115.610 114.554 0.056 0.000 2.908 294 T HA 0.148 4.498 4.350 -0.000 0.000 0.325 294 T C -1.470 173.246 174.700 0.026 0.000 1.092 294 T CA -0.829 61.292 62.100 0.036 0.000 1.125 294 T CB 0.156 69.040 68.868 0.027 0.000 1.016 294 T HN 0.001 nan 8.240 nan 0.000 0.550 295 P HA -0.056 nan 4.420 nan 0.000 0.218 295 P C 0.052 177.362 177.300 0.017 0.000 1.154 295 P CA 0.718 63.826 63.100 0.014 0.000 0.872 295 P CB 0.029 31.733 31.700 0.007 0.000 0.790 296 V N 0.240 120.162 119.914 0.014 0.000 2.357 296 V HA 0.296 4.416 4.120 -0.000 0.000 0.284 296 V C -2.303 173.805 176.094 0.024 0.000 1.018 296 V CA -2.100 60.211 62.300 0.017 0.000 0.841 296 V CB 1.456 33.284 31.823 0.008 0.000 0.991 296 V HN -0.100 nan 8.190 nan 0.000 0.437 297 P HA 0.292 nan 4.420 nan 0.000 0.272 297 P C -0.601 176.729 177.300 0.049 0.000 1.223 297 P CA 0.024 63.155 63.100 0.052 0.000 0.784 297 P CB 0.705 32.432 31.700 0.045 0.000 0.923 298 S N 1.335 117.082 115.700 0.079 0.000 2.546 298 S HA 0.669 5.139 4.470 -0.000 0.000 0.274 298 S C -1.446 173.201 174.600 0.079 0.000 1.121 298 S CA -0.813 57.415 58.200 0.047 0.000 0.887 298 S CB 1.070 64.241 63.200 -0.049 0.000 1.094 298 S HN 0.294 nan 8.310 nan 0.000 0.474 299 L N 2.388 123.599 121.223 -0.020 0.000 2.316 299 L HA 0.707 5.047 4.340 -0.000 0.000 0.280 299 L C -0.752 176.102 176.870 -0.026 0.000 1.006 299 L CA -0.487 54.234 54.840 -0.198 0.000 0.836 299 L CB 0.913 42.695 42.059 -0.462 0.000 1.221 299 L HN 1.081 nan 8.230 nan 0.000 0.418 300 C N 5.811 125.109 119.300 -0.004 0.000 2.295 300 C HA 0.768 5.228 4.460 -0.000 0.000 0.331 300 C C -0.203 174.789 174.990 0.003 0.000 1.280 300 C CA -0.472 58.564 59.018 0.030 0.000 1.746 300 C CB 0.506 28.296 27.740 0.083 0.000 2.328 300 C HN 0.650 nan 8.230 nan 0.000 0.521 301 V N 7.139 127.096 119.914 0.072 0.000 2.311 301 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 301 V C 0.462 176.587 176.094 0.052 0.000 1.022 301 V CA 0.033 62.375 62.300 0.069 0.000 0.830 301 V CB 1.356 33.283 31.823 0.174 0.000 1.012 301 V HN 0.996 nan 8.190 nan 0.000 0.452 302 T N 4.824 119.390 114.554 0.021 0.000 2.767 302 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 302 T C 0.519 175.223 174.700 0.007 0.000 0.963 302 T CA -0.143 61.963 62.100 0.010 0.000 1.019 302 T CB 1.437 70.303 68.868 -0.004 0.000 0.923 302 T HN 0.856 nan 8.240 nan 0.000 0.468 303 A N 3.478 126.299 122.820 0.002 0.000 2.483 303 A HA 0.468 4.788 4.320 -0.000 0.000 0.238 303 A C 1.037 178.613 177.584 -0.013 0.000 1.070 303 A CA -0.549 51.487 52.037 -0.002 0.000 0.770 303 A CB -0.191 18.801 19.000 -0.013 0.000 1.008 303 A HN 0.869 nan 8.150 nan 0.000 0.497 304 T N -0.107 114.442 114.554 -0.009 0.000 2.907 304 T HA 0.617 4.967 4.350 -0.000 0.000 0.298 304 T C 0.486 175.170 174.700 -0.026 0.000 1.017 304 T CA 0.247 62.338 62.100 -0.015 0.000 1.118 304 T CB 0.966 69.829 68.868 -0.007 0.000 0.948 304 T HN 2.436 nan 8.240 nan 0.000 0.531 305 G N 3.014 111.793 108.800 -0.034 0.000 2.359 305 G HA2 0.245 4.205 3.960 -0.000 0.000 0.303 305 G HA3 0.245 4.205 3.960 -0.000 0.000 0.303 305 G C -2.354 172.512 174.900 -0.057 0.000 1.293 305 G CA -0.415 44.658 45.100 -0.044 0.000 0.964 305 G HN 0.558 nan 8.290 nan 0.000 0.531 306 P HA 0.118 nan 4.420 nan 0.000 0.213 306 P C 0.555 177.795 177.300 -0.101 0.000 1.170 306 P CA 0.952 64.003 63.100 -0.082 0.000 0.889 306 P CB 0.142 31.789 31.700 -0.087 0.000 0.782 307 N N -0.328 118.299 118.700 -0.123 0.000 2.818 307 N HA 0.367 5.106 4.740 -0.000 0.000 0.301 307 N C -0.758 174.660 175.510 -0.153 0.000 1.821 307 N CA -0.166 52.794 53.050 -0.150 0.000 0.930 307 N CB 1.014 39.379 38.487 -0.203 0.000 1.263 307 N HN 0.048 nan 8.380 nan 0.000 0.487 308 A N 0.570 123.325 122.820 -0.109 0.000 2.388 308 A HA 0.451 4.771 4.320 -0.000 0.000 0.257 308 A C 0.969 178.503 177.584 -0.082 0.000 1.095 308 A CA -0.515 51.467 52.037 -0.092 0.000 0.791 308 A CB 0.470 19.434 19.000 -0.059 0.000 1.029 308 A HN 0.226 nan 8.150 nan 0.000 0.489 309 V N 0.490 120.356 119.914 -0.080 0.000 3.083 309 V HA 0.744 4.864 4.120 -0.000 0.000 0.306 309 V C 0.310 176.395 176.094 -0.014 0.000 1.077 309 V CA -0.326 61.941 62.300 -0.054 0.000 1.073 309 V CB 1.166 32.947 31.823 -0.071 0.000 1.081 309 V HN 0.788 nan 8.190 nan 0.000 0.474 310 S N 0.948 116.660 115.700 0.020 0.000 2.536 310 S HA 0.858 5.328 4.470 -0.000 0.000 0.287 310 S C -0.353 174.260 174.600 0.022 0.000 1.101 310 S CA -0.117 58.103 58.200 0.034 0.000 0.950 310 S CB 1.650 64.874 63.200 0.041 0.000 1.056 310 S HN 1.489 nan 8.310 nan 0.000 0.481 311 A N 2.066 124.862 122.820 -0.039 0.000 2.331 311 A HA 0.792 5.112 4.320 -0.000 0.000 0.320 311 A C -0.976 176.340 177.584 -0.448 0.000 1.138 311 A CA -0.637 51.239 52.037 -0.268 0.000 0.790 311 A CB 0.838 19.678 19.000 -0.266 0.000 1.206 311 A HN 0.617 nan 8.150 nan 0.000 0.470 312 V N 2.884 122.490 119.914 -0.514 0.000 2.384 312 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 312 V C -1.005 174.742 176.094 -0.579 0.000 1.020 312 V CA -0.229 61.838 62.300 -0.388 0.000 0.850 312 V CB 0.546 32.301 31.823 -0.114 0.000 0.987 312 V HN 0.696 nan 8.190 nan 0.000 0.436 313 F N 4.170 124.095 119.950 -0.042 0.000 2.492 313 F HA 0.663 5.190 4.527 -0.000 0.000 0.327 313 F C 0.077 175.847 175.800 -0.049 0.000 1.079 313 F CA -0.950 57.028 58.000 -0.036 0.000 0.967 313 F CB 1.349 40.320 39.000 -0.048 0.000 1.169 313 F HN 0.178 nan 8.300 nan 0.000 0.472 314 L N 3.574 124.883 121.223 0.142 0.000 2.307 314 L HA 0.504 4.844 4.340 -0.000 0.000 0.282 314 L C -0.533 176.384 176.870 0.079 0.000 1.051 314 L CA -0.662 54.223 54.840 0.074 0.000 0.804 314 L CB 1.179 43.266 42.059 0.047 0.000 1.197 314 L HN 0.470 nan 8.230 nan 0.000 0.431 315 L N 3.099 124.356 121.223 0.056 0.000 2.360 315 L HA 0.409 4.749 4.340 -0.000 0.000 0.271 315 L C 0.256 177.158 176.870 0.053 0.000 1.057 315 L CA -1.094 53.780 54.840 0.058 0.000 0.803 315 L CB 0.765 42.857 42.059 0.054 0.000 1.207 315 L HN 0.445 nan 8.230 nan 0.000 0.445 316 K N 2.775 123.209 120.400 0.056 0.000 2.489 316 K HA 0.129 4.449 4.320 -0.000 0.000 0.278 316 K C -2.208 174.419 176.600 0.044 0.000 1.000 316 K CA -1.279 55.036 56.287 0.048 0.000 1.012 316 K CB 0.055 32.583 32.500 0.047 0.000 0.903 316 K HN 0.318 nan 8.250 nan 0.000 0.485 317 P HA 0.048 nan 4.420 nan 0.000 0.271 317 P C -0.593 176.728 177.300 0.035 0.000 1.216 317 P CA 0.031 63.151 63.100 0.033 0.000 0.776 317 P CB 0.788 32.504 31.700 0.026 0.000 0.881 318 Q N 1.677 121.499 119.800 0.037 0.000 2.240 318 Q HA 0.477 4.817 4.340 -0.000 0.000 0.260 318 Q C -0.421 175.598 176.000 0.032 0.000 1.018 318 Q CA -0.850 54.976 55.803 0.038 0.000 0.898 318 Q CB 1.465 30.231 28.738 0.046 0.000 1.301 318 Q HN 0.340 nan 8.270 nan 0.000 0.469 319 K N 0.000 120.419 120.400 0.032 0.000 2.780 319 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 319 K CA 0.000 56.303 56.287 0.027 0.000 0.838 319 K CB 0.000 32.515 32.500 0.025 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543