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 2o61_1_B DATA FIRST_RESID 37 DATA SEQUENCE MDGPYLQILE QPKQRGFRFR YVCEGPSHGG LPGASSEKNK KSYPQVKICN DATA SEQUENCE YVGPAKVIVQ LVTNGKNIHL HAHSLVGKHC EDGICTVTAG PKDMVVGFAN DATA SEQUENCE LGILHVTKKK VFETLEARMT EACIRGYNPG LLVHPDLAYL QAEGGGDRQL DATA SEQUENCE GDREKELIRQ AALQQTKEMD LSVVRLMFTA FLPDSTGSFT RRLEPVVSDA DATA SEQUENCE IYDSKAPNAS NLKIVRMDRT AGCVTGGEEI YLLCDKVQKD DIQIRFYEEE DATA SEQUENCE ENGGVWEGFG DFSPTDVHRQ FAIVFKTPKY KDINITKPAS VFVQLRRKSD DATA SEQUENCE LETSEPKPFL YYPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 37 M C 0.000 176.283 176.300 -0.029 0.000 1.140 37 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 37 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 38 D N 0.746 121.125 120.400 -0.035 0.000 2.403 38 D HA 0.704 5.344 4.640 0.001 0.000 0.278 38 D C 0.505 176.795 176.300 -0.017 0.000 1.230 38 D CA 0.160 54.127 54.000 -0.055 0.000 1.062 38 D CB 0.849 41.593 40.800 -0.093 0.000 1.119 38 D HN 0.194 nan 8.370 nan 0.000 0.557 39 G N -1.726 107.072 108.800 -0.003 0.000 2.600 39 G HA2 0.458 4.419 3.960 0.001 0.000 0.293 39 G HA3 0.458 4.419 3.960 0.001 0.000 0.293 39 G C -3.000 171.975 174.900 0.126 0.000 1.408 39 G CA -1.092 44.036 45.100 0.046 0.000 0.782 39 G HN 0.455 nan 8.290 nan 0.000 0.482 40 P HA 0.336 nan 4.420 nan 0.000 0.271 40 P C -1.530 175.916 177.300 0.244 0.000 1.216 40 P CA 0.328 63.531 63.100 0.173 0.000 0.771 40 P CB 0.638 32.375 31.700 0.062 0.000 0.864 41 Y N 0.641 120.932 120.300 -0.015 0.000 2.655 41 Y HA 0.616 5.167 4.550 0.001 0.000 0.336 41 Y C -1.891 173.994 175.900 -0.026 0.000 1.154 41 Y CA -1.906 56.179 58.100 -0.026 0.000 1.055 41 Y CB 0.774 39.221 38.460 -0.021 0.000 1.295 41 Y HN 0.251 nan 8.280 nan 0.000 0.465 42 L N 2.768 123.924 121.223 -0.111 0.000 2.296 42 L HA 0.518 4.858 4.340 0.001 0.000 0.286 42 L C -0.794 175.977 176.870 -0.165 0.000 1.023 42 L CA -0.606 54.119 54.840 -0.191 0.000 0.812 42 L CB 1.604 43.617 42.059 -0.077 0.000 1.223 42 L HN 0.898 nan 8.230 nan 0.000 0.421 43 Q N 4.730 124.379 119.800 -0.252 0.000 2.333 43 Q HA 0.446 4.786 4.340 0.001 0.000 0.267 43 Q C -1.163 174.737 176.000 -0.165 0.000 1.012 43 Q CA -0.745 54.970 55.803 -0.146 0.000 0.824 43 Q CB 2.120 30.765 28.738 -0.154 0.000 1.290 43 Q HN 0.645 nan 8.270 nan 0.000 0.449 44 I N 5.297 125.784 120.570 -0.139 0.000 2.363 44 I HA -0.040 4.131 4.170 0.001 0.000 0.292 44 I C 0.722 176.768 176.117 -0.118 0.000 1.075 44 I CA -0.212 60.967 61.300 -0.202 0.000 1.333 44 I CB 0.661 38.563 38.000 -0.163 0.000 1.415 44 I HN 0.720 nan 8.210 nan 0.000 0.502 45 L N 5.711 126.862 121.223 -0.120 0.000 1.960 45 L HA 0.039 4.380 4.340 0.001 0.000 0.209 45 L C 1.120 177.964 176.870 -0.044 0.000 1.090 45 L CA 1.578 56.378 54.840 -0.067 0.000 0.759 45 L CB -0.141 41.883 42.059 -0.059 0.000 0.892 45 L HN 0.567 nan 8.230 nan 0.000 0.436 46 E N -0.442 119.737 120.200 -0.036 0.000 2.174 46 E HA 0.222 4.573 4.350 0.001 0.000 0.282 46 E C -0.711 175.887 176.600 -0.003 0.000 0.992 46 E CA -0.473 55.921 56.400 -0.010 0.000 0.803 46 E CB 1.113 30.818 29.700 0.008 0.000 1.090 46 E HN 0.148 nan 8.360 nan 0.000 0.396 47 Q N 4.432 124.237 119.800 0.009 0.000 2.312 47 Q HA 0.324 4.665 4.340 0.001 0.000 0.236 47 Q C -2.240 173.788 176.000 0.046 0.000 0.965 47 Q CA -1.867 53.955 55.803 0.031 0.000 0.894 47 Q CB 1.011 29.768 28.738 0.031 0.000 1.225 47 Q HN 0.348 nan 8.270 nan 0.000 0.478 48 P HA 0.056 nan 4.420 nan 0.000 0.279 48 P C -1.304 176.017 177.300 0.035 0.000 1.239 48 P CA -0.227 62.895 63.100 0.037 0.000 0.789 48 P CB 0.803 32.508 31.700 0.010 0.000 0.933 49 K N 2.714 123.133 120.400 0.032 0.000 2.489 49 K HA -0.048 4.272 4.320 0.001 0.000 0.278 49 K C 1.299 177.957 176.600 0.095 0.000 1.000 49 K CA 0.232 56.554 56.287 0.058 0.000 1.012 49 K CB 0.396 32.932 32.500 0.061 0.000 0.903 49 K HN 0.390 nan 8.250 nan 0.000 0.485 50 Q N 2.789 122.662 119.800 0.122 0.000 2.137 50 Q HA -0.047 4.294 4.340 0.001 0.000 0.198 50 Q C 0.256 176.413 176.000 0.262 0.000 0.960 50 Q CA 1.191 57.111 55.803 0.195 0.000 0.847 50 Q CB 0.266 29.139 28.738 0.225 0.000 0.915 50 Q HN 0.482 nan 8.270 nan 0.000 0.448 51 R N -1.590 119.023 120.500 0.188 0.000 2.854 51 R HA 0.472 4.812 4.340 0.001 0.000 0.271 51 R C 0.243 176.638 176.300 0.159 0.000 0.996 51 R CA 0.119 56.321 56.100 0.171 0.000 0.961 51 R CB 1.675 32.027 30.300 0.086 0.000 1.182 51 R HN 0.241 nan 8.270 nan 0.000 0.479 52 G N 0.729 109.617 108.800 0.145 0.000 2.175 52 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 52 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 52 G C -0.429 174.598 174.900 0.210 0.000 0.982 52 G CA -0.075 45.109 45.100 0.140 0.000 0.641 52 G HN 0.443 nan 8.290 nan 0.000 0.527 53 F N 2.339 122.358 119.950 0.115 0.000 2.408 53 F HA 0.729 5.257 4.527 0.002 0.000 0.344 53 F C 0.588 176.499 175.800 0.185 0.000 1.112 53 F CA -1.603 56.495 58.000 0.163 0.000 1.096 53 F CB 0.971 40.100 39.000 0.215 0.000 1.129 53 F HN 0.147 nan 8.300 nan 0.000 0.486 54 R N 6.370 126.538 120.500 -0.554 0.000 2.202 54 R HA 0.305 4.646 4.340 0.001 0.000 0.334 54 R C -1.160 174.903 176.300 -0.395 0.000 1.036 54 R CA -0.535 55.340 56.100 -0.375 0.000 0.878 54 R CB 0.186 30.339 30.300 -0.245 0.000 1.067 54 R HN 0.450 nan 8.270 nan 0.000 0.457 55 F N 2.906 122.663 119.950 -0.322 0.000 2.450 55 F HA 0.313 4.840 4.527 0.000 0.000 0.339 55 F C 0.880 176.578 175.800 -0.171 0.000 1.146 55 F CA -0.328 57.542 58.000 -0.216 0.000 1.267 55 F CB 0.535 39.454 39.000 -0.134 0.000 1.178 55 F HN 0.334 nan 8.300 nan 0.000 0.585 56 R N 2.124 122.635 120.500 0.017 0.000 2.513 56 R HA 0.266 4.607 4.340 0.001 0.000 0.301 56 R C -1.113 175.187 176.300 0.001 0.000 0.968 56 R CA -0.879 55.231 56.100 0.016 0.000 0.872 56 R CB 1.470 31.780 30.300 0.017 0.000 1.177 56 R HN 0.531 nan 8.270 nan 0.000 0.444 57 Y N 0.426 120.720 120.300 -0.011 0.000 2.426 57 Y HA -0.102 4.449 4.550 0.002 0.000 0.344 57 Y C 2.029 177.936 175.900 0.011 0.000 1.256 57 Y CA 0.109 58.206 58.100 -0.005 0.000 1.451 57 Y CB 0.768 39.191 38.460 -0.062 0.000 1.342 57 Y HN 0.449 nan 8.280 nan 0.000 0.600 58 V N 0.760 120.770 119.914 0.160 0.000 2.759 58 V HA -0.227 3.893 4.120 0.001 0.000 0.256 58 V C 1.701 177.858 176.094 0.104 0.000 1.080 58 V CA 1.751 64.114 62.300 0.105 0.000 1.101 58 V CB -1.259 30.610 31.823 0.076 0.000 0.698 58 V HN 1.071 nan 8.190 nan 0.000 0.477 59 C N 0.145 119.514 119.300 0.114 0.000 2.437 59 C HA 0.106 4.567 4.460 0.001 0.000 0.283 59 C C 2.118 177.149 174.990 0.068 0.000 1.424 59 C CA 0.679 59.739 59.018 0.070 0.000 1.782 59 C CB -1.724 26.038 27.740 0.036 0.000 1.833 59 C HN 0.692 nan 8.230 nan 0.000 0.532 60 E N 1.392 121.647 120.200 0.092 0.000 2.502 60 E HA 0.374 4.724 4.350 0.001 0.000 0.194 60 E C 1.268 177.990 176.600 0.204 0.000 1.062 60 E CA 0.426 56.878 56.400 0.086 0.000 0.867 60 E CB -0.201 29.497 29.700 -0.004 0.000 0.888 60 E HN 0.876 nan 8.360 nan 0.000 0.510 61 G N 3.029 111.920 108.800 0.152 0.000 2.730 61 G HA2 -0.176 3.785 3.960 0.001 0.000 0.686 61 G HA3 -0.176 3.785 3.960 0.001 0.000 0.686 61 G C -2.744 172.237 174.900 0.136 0.000 1.343 61 G CA -0.834 44.346 45.100 0.133 0.000 0.826 61 G HN 0.007 nan 8.290 nan 0.000 0.582 62 P HA 0.528 nan 4.420 nan 0.000 0.281 62 P C -0.067 177.224 177.300 -0.015 0.000 1.249 62 P CA 0.701 63.823 63.100 0.036 0.000 0.810 62 P CB 1.034 32.739 31.700 0.008 0.000 1.008 63 S N 1.082 116.791 115.700 0.015 0.000 3.162 63 S HA -0.152 4.319 4.470 0.001 0.000 0.840 63 S C 0.100 174.612 174.600 -0.147 0.000 0.985 63 S CA 0.146 58.333 58.200 -0.022 0.000 1.295 63 S CB -1.575 61.587 63.200 -0.063 0.000 1.006 63 S HN 0.741 nan 8.310 nan 0.000 0.370 64 H N 0.609 119.716 119.070 0.061 0.000 3.043 64 H HA 0.386 4.943 4.556 0.000 0.000 0.244 64 H C 0.798 176.184 175.328 0.096 0.000 1.199 64 H CA 0.729 56.808 56.048 0.052 0.000 0.956 64 H CB 0.707 30.480 29.762 0.018 0.000 2.305 64 H HN 1.400 nan 8.280 nan 0.000 0.665 65 G N -0.118 108.789 108.800 0.180 0.000 2.697 65 G HA2 0.009 3.969 3.960 0.001 0.000 0.686 65 G HA3 0.009 3.969 3.960 0.001 0.000 0.686 65 G C -0.111 174.988 174.900 0.330 0.000 1.179 65 G CA -0.530 44.708 45.100 0.229 0.000 0.765 65 G HN 0.474 nan 8.290 nan 0.000 0.649 66 G N -0.494 108.459 108.800 0.255 0.000 2.389 66 G HA2 0.729 4.689 3.960 0.001 0.000 0.328 66 G HA3 0.729 4.689 3.960 0.001 0.000 0.328 66 G C 0.308 175.238 174.900 0.050 0.000 1.133 66 G CA -0.223 44.976 45.100 0.166 0.000 0.891 66 G HN 1.956 nan 8.290 nan 0.000 0.485 67 L N 2.660 123.605 121.223 -0.465 0.000 2.706 67 L HA 0.154 4.494 4.340 0.001 0.000 0.282 67 L C -1.958 174.808 176.870 -0.173 0.000 1.219 67 L CA -0.927 53.382 54.840 -0.884 0.000 0.935 67 L CB -0.226 41.313 42.059 -0.866 0.000 1.204 67 L HN 0.187 nan 8.230 nan 0.000 0.491 68 P HA 0.307 nan 4.420 nan 0.000 0.274 68 P C -0.334 176.974 177.300 0.012 0.000 1.237 68 P CA -0.333 62.790 63.100 0.038 0.000 0.793 68 P CB 0.743 32.469 31.700 0.044 0.000 0.977 69 G N 0.268 109.054 108.800 -0.023 0.000 2.476 69 G HA2 0.373 4.334 3.960 0.001 0.000 0.286 69 G HA3 0.373 4.334 3.960 0.001 0.000 0.286 69 G C 1.043 175.935 174.900 -0.013 0.000 1.177 69 G CA -0.121 44.978 45.100 -0.001 0.000 0.870 69 G HN 0.482 nan 8.290 nan 0.000 0.528 70 A N 0.717 123.541 122.820 0.007 0.000 2.024 70 A HA -0.029 4.292 4.320 0.001 0.000 0.220 70 A C 2.404 179.985 177.584 -0.004 0.000 1.164 70 A CA 2.222 54.265 52.037 0.011 0.000 0.643 70 A CB -0.243 18.768 19.000 0.020 0.000 0.806 70 A HN 0.537 nan 8.150 nan 0.000 0.451 71 S N -0.606 115.081 115.700 -0.021 0.000 2.501 71 S HA 0.092 4.563 4.470 0.001 0.000 0.220 71 S C 1.089 175.660 174.600 -0.049 0.000 0.997 71 S CA 0.363 58.546 58.200 -0.029 0.000 0.919 71 S CB -0.175 63.006 63.200 -0.030 0.000 0.778 71 S HN 0.543 nan 8.310 nan 0.000 0.523 72 S N 1.652 117.306 115.700 -0.077 0.000 2.558 72 S HA 0.079 4.550 4.470 0.001 0.000 0.291 72 S C -0.046 174.520 174.600 -0.056 0.000 1.306 72 S CA 0.273 58.408 58.200 -0.108 0.000 1.056 72 S CB 0.225 63.326 63.200 -0.166 0.000 0.836 72 S HN 0.406 nan 8.310 nan 0.000 0.504 73 E N 1.705 121.873 120.200 -0.053 0.000 2.458 73 E HA 0.248 4.598 4.350 0.001 0.000 0.278 73 E C 0.240 176.832 176.600 -0.014 0.000 1.004 73 E CA -1.192 55.195 56.400 -0.022 0.000 0.823 73 E CB 0.788 30.478 29.700 -0.016 0.000 1.396 73 E HN 0.622 nan 8.360 nan 0.000 0.463 74 K N 1.060 121.460 120.400 0.000 0.000 2.485 74 K HA -0.307 4.013 4.320 0.001 0.000 0.213 74 K C 0.544 177.149 176.600 0.007 0.000 0.682 74 K CA 2.107 58.398 56.287 0.008 0.000 0.892 74 K CB -1.060 31.445 32.500 0.008 0.000 0.376 74 K HN 0.496 nan 8.250 nan 0.000 0.994 75 N N 1.174 119.876 118.700 0.004 0.000 2.230 75 N HA 0.031 4.771 4.740 0.001 0.000 0.202 75 N C -0.226 175.282 175.510 -0.002 0.000 1.119 75 N CA -0.000 53.054 53.050 0.006 0.000 0.851 75 N CB 0.559 39.052 38.487 0.009 0.000 0.990 75 N HN 0.259 nan 8.380 nan 0.000 0.497 76 K N 2.535 122.926 120.400 -0.016 0.000 2.530 76 K HA 0.111 4.431 4.320 0.001 0.000 0.230 76 K C -0.412 176.148 176.600 -0.067 0.000 1.002 76 K CA -0.365 55.904 56.287 -0.030 0.000 1.014 76 K CB 0.534 33.019 32.500 -0.025 0.000 1.286 76 K HN -0.001 nan 8.250 nan 0.000 0.480 77 K N 1.066 121.410 120.400 -0.094 0.000 2.154 77 K HA 0.426 4.747 4.320 0.001 0.000 0.264 77 K C -0.106 176.267 176.600 -0.379 0.000 1.008 77 K CA -0.391 55.765 56.287 -0.218 0.000 0.937 77 K CB 1.051 33.437 32.500 -0.191 0.000 1.002 77 K HN 0.470 nan 8.250 nan 0.000 0.469 78 S N 0.115 115.445 115.700 -0.617 0.000 2.638 78 S HA 0.726 5.196 4.470 0.001 0.000 0.274 78 S C -1.378 172.661 174.600 -0.935 0.000 1.157 78 S CA -0.794 57.035 58.200 -0.618 0.000 0.826 78 S CB 0.748 63.804 63.200 -0.239 0.000 1.139 78 S HN 0.584 nan 8.310 nan 0.000 0.474 79 Y N -0.506 119.810 120.300 0.028 0.000 2.644 79 Y HA 0.685 5.236 4.550 0.001 0.000 0.338 79 Y C -2.689 173.249 175.900 0.065 0.000 1.119 79 Y CA -2.397 55.729 58.100 0.043 0.000 1.060 79 Y CB 1.096 39.592 38.460 0.061 0.000 1.294 79 Y HN 0.496 nan 8.280 nan 0.000 0.472 80 P HA 0.084 nan 4.420 nan 0.000 0.268 80 P C -1.323 176.134 177.300 0.261 0.000 1.205 80 P CA 0.091 63.314 63.100 0.205 0.000 0.771 80 P CB 1.032 32.858 31.700 0.209 0.000 0.858 81 Q N 0.667 120.530 119.800 0.104 0.000 2.359 81 Q HA 0.547 4.887 4.340 0.001 0.000 0.274 81 Q C -0.705 175.224 176.000 -0.119 0.000 1.074 81 Q CA -1.118 54.722 55.803 0.061 0.000 0.810 81 Q CB 2.865 31.618 28.738 0.025 0.000 1.342 81 Q HN 0.362 nan 8.270 nan 0.000 0.427 82 V N -1.375 118.472 119.914 -0.112 0.000 2.864 82 V HA 0.768 4.889 4.120 0.001 0.000 0.314 82 V C -0.942 175.072 176.094 -0.133 0.000 1.073 82 V CA -0.890 61.276 62.300 -0.224 0.000 0.956 82 V CB 2.092 33.729 31.823 -0.311 0.000 1.023 82 V HN 0.741 nan 8.190 nan 0.000 0.435 83 K N 3.192 123.497 120.400 -0.157 0.000 2.541 83 K HA 0.571 4.891 4.320 0.001 0.000 0.250 83 K C -1.420 175.064 176.600 -0.193 0.000 0.950 83 K CA -0.754 55.449 56.287 -0.141 0.000 0.805 83 K CB 2.008 34.433 32.500 -0.126 0.000 1.166 83 K HN 0.864 nan 8.250 nan 0.000 0.430 84 I N 5.150 125.632 120.570 -0.147 0.000 2.347 84 I HA 0.088 4.259 4.170 0.001 0.000 0.294 84 I C -0.015 175.994 176.117 -0.179 0.000 1.090 84 I CA -0.604 60.594 61.300 -0.169 0.000 1.314 84 I CB 0.293 38.240 38.000 -0.088 0.000 1.423 84 I HN 0.570 nan 8.210 nan 0.000 0.503 85 C N 5.861 124.937 119.300 -0.374 0.000 2.459 85 C HA 0.211 4.672 4.460 0.001 0.000 0.374 85 C C 0.997 175.968 174.990 -0.032 0.000 1.241 85 C CA -0.546 58.305 59.018 -0.279 0.000 2.352 85 C CB 0.295 27.674 27.740 -0.602 0.000 2.490 85 C HN 0.889 nan 8.230 nan 0.000 0.583 86 N N 0.497 119.262 118.700 0.109 0.000 2.756 86 N HA -0.214 4.527 4.740 0.001 0.000 0.248 86 N C -0.198 175.430 175.510 0.197 0.000 1.062 86 N CA 1.106 54.261 53.050 0.176 0.000 0.696 86 N CB -1.661 36.949 38.487 0.206 0.000 0.946 86 N HN 1.013 nan 8.380 nan 0.000 0.548 87 Y N -1.206 119.094 120.300 0.001 0.000 3.297 87 Y HA -0.150 4.401 4.550 0.001 0.000 0.357 87 Y C 0.336 176.247 175.900 0.018 0.000 1.235 87 Y CA 0.406 58.505 58.100 -0.001 0.000 1.438 87 Y CB 0.358 38.818 38.460 -0.001 0.000 1.202 87 Y HN 0.032 nan 8.280 nan 0.000 0.643 88 V N 4.615 123.922 119.914 -1.011 0.000 4.114 88 V HA 0.292 4.412 4.120 0.001 0.000 0.505 88 V C 0.828 176.458 176.094 -0.774 0.000 1.609 88 V CA -0.323 61.382 62.300 -0.992 0.000 2.377 88 V CB -0.314 31.304 31.823 -0.343 0.000 0.852 88 V HN 1.604 nan 8.190 nan 0.000 0.562 89 G N 3.269 111.398 108.800 -1.119 0.000 2.684 89 G HA2 -0.252 3.708 3.960 0.001 0.000 0.332 89 G HA3 -0.252 3.708 3.960 0.001 0.000 0.332 89 G C -2.042 172.853 174.900 -0.007 0.000 1.306 89 G CA 0.496 45.531 45.100 -0.108 0.000 1.002 89 G HN 0.516 nan 8.290 nan 0.000 0.545 90 P HA 0.536 nan 4.420 nan 0.000 0.272 90 P C -0.258 177.171 177.300 0.215 0.000 1.223 90 P CA 1.060 64.255 63.100 0.158 0.000 0.784 90 P CB 1.404 33.261 31.700 0.262 0.000 0.923 91 A N 1.646 124.518 122.820 0.086 0.000 2.594 91 A HA 0.532 4.852 4.320 0.001 0.000 0.296 91 A C -1.490 175.898 177.584 -0.326 0.000 1.056 91 A CA -0.660 51.378 52.037 0.002 0.000 0.693 91 A CB 1.337 20.352 19.000 0.025 0.000 1.278 91 A HN 0.358 nan 8.150 nan 0.000 0.408 92 K N 1.578 121.743 120.400 -0.391 0.000 2.450 92 K HA 0.559 4.879 4.320 0.001 0.000 0.257 92 K C -1.023 175.592 176.600 0.025 0.000 0.953 92 K CA -0.497 55.577 56.287 -0.356 0.000 0.844 92 K CB 2.023 34.128 32.500 -0.658 0.000 1.103 92 K HN 0.485 nan 8.250 nan 0.000 0.429 93 V N 4.805 124.751 119.914 0.053 0.000 2.539 93 V HA 0.518 4.638 4.120 0.001 0.000 0.292 93 V C 0.344 176.562 176.094 0.206 0.000 1.045 93 V CA -0.901 61.515 62.300 0.193 0.000 0.945 93 V CB 1.239 33.208 31.823 0.243 0.000 0.993 93 V HN 0.689 nan 8.190 nan 0.000 0.464 94 I N 1.502 122.193 120.570 0.202 0.000 2.892 94 I HA 0.936 5.107 4.170 0.001 0.000 0.306 94 I C -1.047 175.045 176.117 -0.042 0.000 1.078 94 I CA -0.996 60.343 61.300 0.064 0.000 1.032 94 I CB 2.466 40.431 38.000 -0.058 0.000 1.229 94 I HN 0.322 nan 8.210 nan 0.000 0.435 95 V N 2.951 122.750 119.914 -0.192 0.000 2.789 95 V HA 0.579 4.699 4.120 0.001 0.000 0.311 95 V C -0.520 175.360 176.094 -0.357 0.000 1.073 95 V CA -0.473 61.564 62.300 -0.439 0.000 0.921 95 V CB 1.535 32.945 31.823 -0.688 0.000 1.009 95 V HN 0.884 nan 8.190 nan 0.000 0.426 96 Q N 2.507 122.085 119.800 -0.371 0.000 2.451 96 Q HA 0.667 5.007 4.340 0.001 0.000 0.281 96 Q C -1.523 174.323 176.000 -0.256 0.000 1.099 96 Q CA -0.860 54.786 55.803 -0.261 0.000 0.806 96 Q CB 3.236 31.857 28.738 -0.196 0.000 1.419 96 Q HN 0.613 nan 8.270 nan 0.000 0.427 97 L N 2.423 123.536 121.223 -0.183 0.000 2.257 97 L HA 0.467 4.808 4.340 0.001 0.000 0.290 97 L C -0.354 176.476 176.870 -0.067 0.000 1.044 97 L CA -0.763 53.978 54.840 -0.165 0.000 0.810 97 L CB 0.762 42.719 42.059 -0.170 0.000 1.193 97 L HN 0.390 nan 8.230 nan 0.000 0.425 98 V N -0.195 119.678 119.914 -0.069 0.000 2.881 98 V HA 0.641 4.762 4.120 0.001 0.000 0.316 98 V C 0.509 176.633 176.094 0.049 0.000 1.070 98 V CA -0.798 61.502 62.300 -0.001 0.000 0.976 98 V CB 1.404 33.206 31.823 -0.035 0.000 1.038 98 V HN 0.790 nan 8.190 nan 0.000 0.446 99 T N -0.470 114.136 114.554 0.088 0.000 2.689 99 T HA 0.182 4.532 4.350 0.001 0.000 0.308 99 T C 0.551 175.269 174.700 0.030 0.000 1.021 99 T CA 0.713 62.881 62.100 0.113 0.000 0.973 99 T CB 0.344 69.251 68.868 0.064 0.000 1.113 99 T HN 0.872 nan 8.240 nan 0.000 0.522 100 N N -1.130 117.582 118.700 0.019 0.000 2.177 100 N HA 0.255 4.995 4.740 0.001 0.000 0.218 100 N C 0.736 176.234 175.510 -0.019 0.000 1.182 100 N CA 0.028 53.067 53.050 -0.018 0.000 0.882 100 N CB 0.072 38.535 38.487 -0.041 0.000 1.052 100 N HN 0.845 nan 8.380 nan 0.000 0.519 101 G N 0.403 109.188 108.800 -0.025 0.000 2.570 101 G HA2 0.041 4.002 3.960 0.001 0.000 0.276 101 G HA3 0.041 4.002 3.960 0.001 0.000 0.276 101 G C 0.867 175.728 174.900 -0.065 0.000 1.346 101 G CA -0.269 44.809 45.100 -0.037 0.000 1.034 101 G HN 0.230 nan 8.290 nan 0.000 0.512 102 K N -0.256 120.104 120.400 -0.066 0.000 2.026 102 K HA -0.064 4.257 4.320 0.001 0.000 0.208 102 K C 0.665 177.191 176.600 -0.124 0.000 1.048 102 K CA 1.004 57.248 56.287 -0.073 0.000 0.929 102 K CB -0.096 32.370 32.500 -0.057 0.000 0.713 102 K HN 0.406 nan 8.250 nan 0.000 0.439 103 N N 1.707 120.286 118.700 -0.202 0.000 2.469 103 N HA 0.091 4.832 4.740 0.001 0.000 0.239 103 N C -0.654 174.559 175.510 -0.496 0.000 1.053 103 N CA -0.054 52.778 53.050 -0.364 0.000 0.937 103 N CB 0.649 38.833 38.487 -0.505 0.000 1.163 103 N HN 0.160 nan 8.380 nan 0.000 0.509 104 I N 2.858 123.256 120.570 -0.286 0.000 2.769 104 I HA -0.141 4.029 4.170 0.001 0.000 0.285 104 I C 0.853 176.869 176.117 -0.168 0.000 1.173 104 I CA 0.953 62.146 61.300 -0.179 0.000 1.389 104 I CB -0.265 37.681 38.000 -0.088 0.000 1.404 104 I HN 0.385 nan 8.210 nan 0.000 0.544 105 H N 4.707 123.764 119.070 -0.022 0.000 2.858 105 H HA 0.487 5.043 4.556 0.001 0.000 0.318 105 H C -0.815 174.502 175.328 -0.018 0.000 1.419 105 H CA -1.243 54.792 56.048 -0.022 0.000 1.373 105 H CB 1.622 31.365 29.762 -0.032 0.000 1.915 105 H HN 0.270 nan 8.280 nan 0.000 0.704 106 L N 1.961 123.265 121.223 0.135 0.000 2.290 106 L HA 0.104 4.445 4.340 0.001 0.000 0.284 106 L C 0.039 176.925 176.870 0.027 0.000 1.078 106 L CA 0.145 55.017 54.840 0.053 0.000 0.815 106 L CB 0.139 42.210 42.059 0.020 0.000 1.162 106 L HN 0.565 nan 8.230 nan 0.000 0.435 107 H N 2.784 121.826 119.070 -0.047 0.000 2.505 107 H HA 0.319 4.875 4.556 0.001 0.000 0.355 107 H C 0.282 175.559 175.328 -0.084 0.000 1.179 107 H CA 0.349 56.345 56.048 -0.087 0.000 1.343 107 H CB 1.846 31.535 29.762 -0.122 0.000 1.501 107 H HN 0.720 nan 8.280 nan 0.000 0.569 108 A N 3.471 126.255 122.820 -0.060 0.000 2.132 108 A HA 0.022 4.343 4.320 0.001 0.000 0.213 108 A C 0.715 178.429 177.584 0.218 0.000 1.154 108 A CA 0.195 52.257 52.037 0.042 0.000 0.753 108 A CB -0.422 18.548 19.000 -0.051 0.000 0.826 108 A HN 0.802 nan 8.150 nan 0.000 0.469 109 H N -0.404 118.852 119.070 0.311 0.000 2.660 109 H HA 0.433 4.989 4.556 0.001 0.000 0.374 109 H C -0.152 175.130 175.328 -0.076 0.000 1.291 109 H CA -0.034 56.008 56.048 -0.011 0.000 1.437 109 H CB 0.706 30.302 29.762 -0.277 0.000 1.509 109 H HN 0.335 nan 8.280 nan 0.000 0.614 110 S N 0.751 116.448 115.700 -0.005 0.000 2.632 110 S HA 0.372 4.843 4.470 0.001 0.000 0.289 110 S C -0.693 173.841 174.600 -0.111 0.000 1.115 110 S CA -0.908 57.261 58.200 -0.053 0.000 0.889 110 S CB 1.551 64.736 63.200 -0.026 0.000 1.116 110 S HN 0.311 nan 8.310 nan 0.000 0.486 111 L N 2.263 123.422 121.223 -0.108 0.000 2.325 111 L HA 0.759 5.099 4.340 0.001 0.000 0.279 111 L C -0.405 176.424 176.870 -0.068 0.000 1.054 111 L CA -0.644 54.127 54.840 -0.116 0.000 0.804 111 L CB 1.347 43.322 42.059 -0.141 0.000 1.200 111 L HN 0.590 nan 8.230 nan 0.000 0.436 112 V N -0.392 119.492 119.914 -0.049 0.000 3.159 112 V HA 1.073 5.194 4.120 0.001 0.000 0.308 112 V C -0.108 175.974 176.094 -0.020 0.000 1.190 112 V CA 0.151 62.436 62.300 -0.025 0.000 1.037 112 V CB 1.315 33.131 31.823 -0.012 0.000 1.060 112 V HN 1.002 nan 8.190 nan 0.000 0.437 113 G N 0.686 109.471 108.800 -0.024 0.000 2.337 113 G HA2 0.030 3.991 3.960 0.001 0.000 0.197 113 G HA3 0.030 3.991 3.960 0.001 0.000 0.197 113 G C 0.236 175.084 174.900 -0.086 0.000 1.238 113 G CA 0.233 45.306 45.100 -0.045 0.000 1.119 113 G HN 1.102 nan 8.290 nan 0.000 0.514 114 K N -0.169 120.140 120.400 -0.153 0.000 2.097 114 K HA -0.251 4.070 4.320 0.001 0.000 0.217 114 K C 0.984 177.325 176.600 -0.432 0.000 0.806 114 K CA 2.567 58.647 56.287 -0.345 0.000 1.017 114 K CB -0.841 31.430 32.500 -0.382 0.000 0.803 114 K HN 0.753 nan 8.250 nan 0.000 0.628 115 H N -1.353 117.717 119.070 -0.000 0.000 2.355 115 H HA 0.283 4.840 4.556 0.001 0.000 0.232 115 H C -0.339 174.993 175.328 0.006 0.000 1.422 115 H CA -0.528 55.521 56.048 0.002 0.000 1.261 115 H CB -0.231 29.534 29.762 0.004 0.000 1.595 115 H HN 0.106 nan 8.280 nan 0.000 0.529 116 C N 0.447 119.784 119.300 0.062 0.000 2.614 116 C HA 0.579 5.039 4.460 0.001 0.000 0.320 116 C C 0.287 175.291 174.990 0.023 0.000 1.200 116 C CA -0.609 58.429 59.018 0.033 0.000 1.700 116 C CB 2.509 30.249 27.740 -0.000 0.000 2.275 116 C HN 0.631 nan 8.230 nan 0.000 0.492 117 E N 0.569 120.778 120.200 0.015 0.000 2.406 117 E HA 0.206 4.556 4.350 0.001 0.000 0.297 117 E C -1.509 175.097 176.600 0.011 0.000 0.917 117 E CA -0.123 56.287 56.400 0.017 0.000 0.795 117 E CB 1.407 31.125 29.700 0.031 0.000 1.285 117 E HN 0.852 nan 8.360 nan 0.000 0.400 118 D N 2.014 122.419 120.400 0.008 0.000 2.723 118 D HA -0.198 4.442 4.640 0.001 0.000 0.236 118 D C 0.704 176.998 176.300 -0.010 0.000 1.138 118 D CA 1.516 55.519 54.000 0.006 0.000 0.676 118 D CB -1.127 39.685 40.800 0.020 0.000 1.069 118 D HN 0.924 nan 8.370 nan 0.000 0.430 119 G N -0.756 108.031 108.800 -0.022 0.000 2.203 119 G HA2 -0.316 3.645 3.960 0.001 0.000 0.263 119 G HA3 -0.316 3.645 3.960 0.001 0.000 0.263 119 G C 0.279 175.134 174.900 -0.075 0.000 1.012 119 G CA 0.438 45.511 45.100 -0.046 0.000 0.749 119 G HN 0.607 nan 8.290 nan 0.000 0.512 120 I N -0.206 120.324 120.570 -0.067 0.000 2.466 120 I HA 0.364 4.534 4.170 0.001 0.000 0.289 120 I C 0.344 176.419 176.117 -0.070 0.000 1.026 120 I CA -0.986 60.249 61.300 -0.108 0.000 1.078 120 I CB 1.961 39.879 38.000 -0.137 0.000 1.249 120 I HN 0.173 nan 8.210 nan 0.000 0.429 121 C N 5.119 124.372 119.300 -0.079 0.000 2.369 121 C HA 0.656 5.117 4.460 0.001 0.000 0.358 121 C C 0.343 175.358 174.990 0.041 0.000 1.274 121 C CA 0.193 59.219 59.018 0.013 0.000 1.935 121 C CB 0.248 28.009 27.740 0.035 0.000 2.431 121 C HN 0.812 nan 8.230 nan 0.000 0.545 122 T N 5.293 119.894 114.554 0.078 0.000 2.864 122 T HA 0.486 4.836 4.350 0.001 0.000 0.299 122 T C -0.767 173.929 174.700 -0.008 0.000 1.011 122 T CA -0.273 61.850 62.100 0.039 0.000 0.975 122 T CB 1.193 70.067 68.868 0.010 0.000 0.962 122 T HN 0.710 nan 8.240 nan 0.000 0.448 123 V N 3.059 122.963 119.914 -0.018 0.000 2.823 123 V HA 0.805 4.925 4.120 0.001 0.000 0.312 123 V C -0.027 175.944 176.094 -0.206 0.000 1.072 123 V CA -0.353 61.835 62.300 -0.187 0.000 0.937 123 V CB 2.317 34.048 31.823 -0.152 0.000 1.013 123 V HN 0.874 nan 8.190 nan 0.000 0.430 124 T N 4.238 118.623 114.554 -0.281 0.000 2.934 124 T HA 0.882 5.233 4.350 0.001 0.000 0.283 124 T C -0.362 174.214 174.700 -0.207 0.000 1.005 124 T CA 0.421 62.357 62.100 -0.273 0.000 1.041 124 T CB 1.234 69.948 68.868 -0.256 0.000 1.042 124 T HN 1.896 nan 8.240 nan 0.000 0.505 125 A N 0.625 123.342 122.820 -0.172 0.000 2.549 125 A HA 0.645 4.966 4.320 0.001 0.000 0.291 125 A C 0.426 177.974 177.584 -0.060 0.000 1.034 125 A CA 0.064 52.035 52.037 -0.110 0.000 0.655 125 A CB 0.085 19.014 19.000 -0.119 0.000 1.299 125 A HN 1.952 nan 8.150 nan 0.000 0.427 126 G N -0.590 108.199 108.800 -0.019 0.000 2.211 126 G HA2 -0.102 3.858 3.960 0.001 0.000 0.201 126 G HA3 -0.102 3.858 3.960 0.001 0.000 0.201 126 G C -0.530 174.416 174.900 0.077 0.000 0.997 126 G CA 0.759 45.877 45.100 0.031 0.000 0.652 126 G HN 0.913 nan 8.290 nan 0.000 0.500 127 P HA -0.143 nan 4.420 nan 0.000 0.211 127 P C 1.297 178.659 177.300 0.104 0.000 1.181 127 P CA 2.156 65.302 63.100 0.077 0.000 0.929 127 P CB -0.082 31.645 31.700 0.045 0.000 0.789 128 K N -2.210 118.231 120.400 0.068 0.000 2.362 128 K HA 0.111 4.431 4.320 0.001 0.000 0.203 128 K C 1.039 177.668 176.600 0.049 0.000 1.198 128 K CA -0.247 56.073 56.287 0.056 0.000 0.908 128 K CB 0.008 32.520 32.500 0.021 0.000 1.236 128 K HN 0.029 nan 8.250 nan 0.000 0.487 129 D N 0.601 121.017 120.400 0.027 0.000 2.389 129 D HA 0.053 4.693 4.640 0.001 0.000 0.247 129 D C 0.021 176.331 176.300 0.016 0.000 1.128 129 D CA 0.322 54.328 54.000 0.009 0.000 0.884 129 D CB 1.264 42.056 40.800 -0.013 0.000 1.194 129 D HN -0.082 nan 8.370 nan 0.000 0.441 130 M N 2.726 122.331 119.600 0.009 0.000 2.412 130 M HA 0.165 4.645 4.480 0.001 0.000 0.315 130 M C -0.898 175.379 176.300 -0.040 0.000 1.092 130 M CA -0.161 55.140 55.300 0.002 0.000 0.974 130 M CB 0.722 33.343 32.600 0.036 0.000 1.437 130 M HN 0.036 nan 8.290 nan 0.000 0.524 131 V N 0.986 120.871 119.914 -0.048 0.000 2.357 131 V HA 0.473 4.593 4.120 0.001 0.000 0.284 131 V C -0.341 175.697 176.094 -0.093 0.000 1.018 131 V CA -0.869 61.391 62.300 -0.066 0.000 0.841 131 V CB 1.583 33.375 31.823 -0.052 0.000 0.991 131 V HN -0.071 nan 8.190 nan 0.000 0.437 132 V N 3.873 123.711 119.914 -0.127 0.000 2.539 132 V HA 0.772 4.893 4.120 0.001 0.000 0.292 132 V C 0.816 176.726 176.094 -0.305 0.000 1.045 132 V CA -0.322 61.829 62.300 -0.247 0.000 0.945 132 V CB 1.655 33.286 31.823 -0.319 0.000 0.993 132 V HN 0.889 nan 8.190 nan 0.000 0.464 133 G N 1.899 110.474 108.800 -0.376 0.000 2.400 133 G HA2 0.667 4.627 3.960 0.001 0.000 0.333 133 G HA3 0.667 4.627 3.960 0.001 0.000 0.333 133 G C -1.284 173.323 174.900 -0.489 0.000 1.143 133 G CA -0.326 44.623 45.100 -0.252 0.000 0.914 133 G HN 0.472 nan 8.290 nan 0.000 0.480 134 F N 1.544 121.516 119.950 0.037 0.000 2.550 134 F HA 0.562 5.090 4.527 0.001 0.000 0.348 134 F C 0.743 176.462 175.800 -0.135 0.000 1.219 134 F CA -0.659 57.342 58.000 0.003 0.000 1.203 134 F CB 1.268 40.323 39.000 0.091 0.000 1.436 134 F HN 0.640 nan 8.300 nan 0.000 0.541 135 A N 1.078 123.746 122.820 -0.254 0.000 2.256 135 A HA 0.620 4.940 4.320 0.001 0.000 0.318 135 A C 0.586 177.972 177.584 -0.331 0.000 1.103 135 A CA -0.594 50.999 52.037 -0.740 0.000 0.860 135 A CB 0.217 18.517 19.000 -1.167 0.000 1.182 135 A HN 0.767 nan 8.150 nan 0.000 0.501 136 N N -2.084 116.437 118.700 -0.298 0.000 2.741 136 N HA -0.136 4.605 4.740 0.001 0.000 0.250 136 N C -0.803 174.667 175.510 -0.066 0.000 1.115 136 N CA 0.844 53.813 53.050 -0.135 0.000 0.724 136 N CB -1.591 36.804 38.487 -0.152 0.000 1.090 136 N HN 0.512 nan 8.380 nan 0.000 0.558 137 L N 0.774 121.963 121.223 -0.055 0.000 2.257 137 L HA 0.585 4.925 4.340 0.001 0.000 0.290 137 L C 1.005 177.856 176.870 -0.033 0.000 1.044 137 L CA -0.496 54.316 54.840 -0.048 0.000 0.810 137 L CB 0.982 42.999 42.059 -0.071 0.000 1.193 137 L HN 0.280 nan 8.230 nan 0.000 0.425 138 G N 4.637 113.455 108.800 0.030 0.000 2.432 138 G HA2 0.646 4.606 3.960 0.001 0.000 0.331 138 G HA3 0.646 4.606 3.960 0.001 0.000 0.331 138 G C -0.778 174.153 174.900 0.053 0.000 1.170 138 G CA -0.549 44.654 45.100 0.171 0.000 0.943 138 G HN 0.486 nan 8.290 nan 0.000 0.483 139 I N 1.780 122.408 120.570 0.097 0.000 2.330 139 I HA 0.152 4.322 4.170 0.001 0.000 0.286 139 I C -0.494 175.469 176.117 -0.257 0.000 1.025 139 I CA -0.679 60.489 61.300 -0.219 0.000 1.197 139 I CB 1.607 39.244 38.000 -0.606 0.000 1.358 139 I HN 0.183 nan 8.210 nan 0.000 0.467 140 L N 7.512 128.612 121.223 -0.205 0.000 2.418 140 L HA 0.148 4.488 4.340 0.001 0.000 0.274 140 L C 0.238 176.900 176.870 -0.347 0.000 1.135 140 L CA 0.286 55.022 54.840 -0.174 0.000 0.870 140 L CB -0.045 41.965 42.059 -0.083 0.000 1.154 140 L HN 0.413 nan 8.230 nan 0.000 0.462 141 H N 5.282 124.039 119.070 -0.521 0.000 2.934 141 H HA 0.163 4.720 4.556 0.002 0.000 0.273 141 H C -0.493 174.495 175.328 -0.566 0.000 1.121 141 H CA -0.081 55.447 56.048 -0.866 0.000 1.451 141 H CB 0.820 29.986 29.762 -0.992 0.000 1.469 141 H HN 0.561 nan 8.280 nan 0.000 0.476 142 V N 5.299 125.191 119.914 -0.037 0.000 2.924 142 V HA 0.067 4.187 4.120 0.001 0.000 0.305 142 V C 0.485 176.763 176.094 0.308 0.000 1.073 142 V CA -0.075 62.340 62.300 0.192 0.000 1.098 142 V CB 1.252 33.234 31.823 0.266 0.000 1.000 142 V HN 0.885 nan 8.190 nan 0.000 0.484 143 T N 5.570 120.278 114.554 0.257 0.000 2.868 143 T HA 0.208 4.558 4.350 0.001 0.000 0.292 143 T C 1.115 175.963 174.700 0.246 0.000 1.028 143 T CA -0.332 61.945 62.100 0.296 0.000 1.059 143 T CB 1.007 70.016 68.868 0.236 0.000 0.991 143 T HN 0.768 nan 8.240 nan 0.000 0.531 144 K N 1.511 122.051 120.400 0.233 0.000 1.973 144 K HA -0.145 4.176 4.320 0.001 0.000 0.212 144 K C 2.377 179.060 176.600 0.138 0.000 1.047 144 K CA 1.518 57.911 56.287 0.176 0.000 0.937 144 K CB -0.157 32.433 32.500 0.150 0.000 0.721 144 K HN 0.613 nan 8.250 nan 0.000 0.440 145 K N 1.106 121.579 120.400 0.122 0.000 2.113 145 K HA -0.190 4.130 4.320 0.001 0.000 0.208 145 K C 1.907 178.582 176.600 0.125 0.000 1.047 145 K CA 1.580 57.931 56.287 0.108 0.000 0.928 145 K CB -0.140 32.413 32.500 0.089 0.000 0.716 145 K HN -0.132 nan 8.250 nan 0.000 0.446 146 K N 1.164 121.639 120.400 0.126 0.000 2.211 146 K HA 0.011 4.331 4.320 0.001 0.000 0.203 146 K C 1.902 178.568 176.600 0.110 0.000 1.050 146 K CA 0.667 57.022 56.287 0.113 0.000 0.945 146 K CB -0.232 32.336 32.500 0.113 0.000 0.732 146 K HN 0.054 nan 8.250 nan 0.000 0.451 147 V N 0.767 120.758 119.914 0.128 0.000 2.392 147 V HA -0.252 3.868 4.120 0.001 0.000 0.249 147 V C 1.928 178.098 176.094 0.127 0.000 1.059 147 V CA 1.803 64.167 62.300 0.106 0.000 1.051 147 V CB -0.586 31.289 31.823 0.086 0.000 0.658 147 V HN 0.258 nan 8.190 nan 0.000 0.455 148 F N 2.148 122.101 119.950 0.005 0.000 2.113 148 F HA -0.177 4.350 4.527 0.000 0.000 0.297 148 F C 2.542 178.340 175.800 -0.003 0.000 1.103 148 F CA 2.079 60.075 58.000 -0.006 0.000 1.248 148 F CB -0.539 38.460 39.000 -0.002 0.000 0.999 148 F HN 0.447 nan 8.300 nan 0.000 0.475 149 E N -1.019 119.016 120.200 -0.274 0.000 2.106 149 E HA -0.156 4.194 4.350 0.001 0.000 0.192 149 E C 1.886 178.351 176.600 -0.226 0.000 0.984 149 E CA 1.731 57.903 56.400 -0.381 0.000 0.806 149 E CB -1.021 28.578 29.700 -0.169 0.000 0.750 149 E HN 0.359 nan 8.360 nan 0.000 0.458 150 T N 1.571 116.064 114.554 -0.102 0.000 2.777 150 T HA -0.118 4.233 4.350 0.001 0.000 0.266 150 T C 1.787 176.445 174.700 -0.070 0.000 1.040 150 T CA 1.091 63.159 62.100 -0.054 0.000 1.141 150 T CB -0.245 68.627 68.868 0.007 0.000 0.868 150 T HN 0.048 nan 8.240 nan 0.000 0.444 151 L N 1.309 122.487 121.223 -0.075 0.000 2.056 151 L HA 0.024 4.364 4.340 0.001 0.000 0.207 151 L C 2.476 179.287 176.870 -0.098 0.000 1.078 151 L CA 1.799 56.600 54.840 -0.064 0.000 0.749 151 L CB -0.635 41.409 42.059 -0.026 0.000 0.901 151 L HN 0.264 nan 8.230 nan 0.000 0.433 152 E N -0.845 119.235 120.200 -0.200 0.000 2.077 152 E HA -0.225 4.125 4.350 0.001 0.000 0.193 152 E C 2.079 178.595 176.600 -0.140 0.000 0.989 152 E CA 1.127 57.399 56.400 -0.214 0.000 0.800 152 E CB -0.128 29.306 29.700 -0.443 0.000 0.746 152 E HN 0.592 nan 8.360 nan 0.000 0.452 153 A N 0.827 123.565 122.820 -0.138 0.000 1.898 153 A HA -0.141 4.179 4.320 0.001 0.000 0.216 153 A C 2.162 179.719 177.584 -0.046 0.000 1.181 153 A CA 1.463 53.450 52.037 -0.083 0.000 0.620 153 A CB -0.392 18.562 19.000 -0.075 0.000 0.819 153 A HN 0.090 nan 8.150 nan 0.000 0.442 154 R N 0.366 120.841 120.500 -0.041 0.000 2.075 154 R HA -0.088 4.252 4.340 0.001 0.000 0.232 154 R C 2.275 178.573 176.300 -0.004 0.000 1.126 154 R CA 2.206 58.297 56.100 -0.014 0.000 0.963 154 R CB -0.641 29.651 30.300 -0.013 0.000 0.858 154 R HN 0.731 nan 8.270 nan 0.000 0.435 155 M N -2.285 117.305 119.600 -0.017 0.000 2.200 155 M HA 0.018 4.499 4.480 0.001 0.000 0.265 155 M C 1.705 178.008 176.300 0.004 0.000 1.066 155 M CA 2.023 57.322 55.300 -0.003 0.000 1.127 155 M CB -0.642 31.950 32.600 -0.013 0.000 1.379 155 M HN -0.146 nan 8.290 nan 0.000 0.420 156 T N 1.417 115.962 114.554 -0.014 0.000 2.788 156 T HA -0.112 4.238 4.350 0.001 0.000 0.268 156 T C 1.628 176.330 174.700 0.003 0.000 1.044 156 T CA 1.941 64.034 62.100 -0.012 0.000 1.139 156 T CB -0.295 68.556 68.868 -0.030 0.000 0.867 156 T HN 0.564 nan 8.240 nan 0.000 0.454 157 E N 1.193 121.399 120.200 0.011 0.000 2.110 157 E HA -0.064 4.287 4.350 0.001 0.000 0.193 157 E C 2.557 179.187 176.600 0.049 0.000 0.988 157 E CA 1.013 57.430 56.400 0.028 0.000 0.804 157 E CB -0.221 29.506 29.700 0.045 0.000 0.745 157 E HN 0.493 nan 8.360 nan 0.000 0.458 158 A N 0.905 123.763 122.820 0.063 0.000 1.898 158 A HA -0.168 4.152 4.320 0.001 0.000 0.216 158 A C 2.423 180.046 177.584 0.065 0.000 1.181 158 A CA 1.101 53.191 52.037 0.089 0.000 0.620 158 A CB -0.815 18.238 19.000 0.088 0.000 0.819 158 A HN 0.355 nan 8.150 nan 0.000 0.442 159 C N -0.312 119.015 119.300 0.045 0.000 2.429 159 C HA -0.077 4.383 4.460 0.001 0.000 0.277 159 C C 2.537 177.544 174.990 0.028 0.000 1.262 159 C CA 0.818 59.861 59.018 0.041 0.000 1.733 159 C CB -1.065 26.691 27.740 0.027 0.000 2.010 159 C HN 0.578 nan 8.230 nan 0.000 0.483 160 I N 0.635 121.213 120.570 0.013 0.000 2.286 160 I HA -0.027 4.143 4.170 0.001 0.000 0.245 160 I C 1.561 177.666 176.117 -0.020 0.000 1.104 160 I CA 1.314 62.612 61.300 -0.003 0.000 1.397 160 I CB -1.220 36.774 38.000 -0.010 0.000 1.072 160 I HN 0.397 nan 8.210 nan 0.000 0.417 161 R N 0.125 120.608 120.500 -0.028 0.000 2.583 161 R HA 0.426 4.767 4.340 0.001 0.000 0.268 161 R C 0.795 177.040 176.300 -0.091 0.000 1.101 161 R CA 0.111 56.150 56.100 -0.100 0.000 1.180 161 R CB 0.146 30.355 30.300 -0.151 0.000 1.128 161 R HN 0.184 nan 8.270 nan 0.000 0.568 162 G N 0.403 109.087 108.800 -0.193 0.000 3.949 162 G HA2 0.093 4.054 3.960 0.001 0.000 0.295 162 G HA3 0.093 4.054 3.960 0.001 0.000 0.295 162 G C -0.226 174.642 174.900 -0.053 0.000 1.286 162 G CA -0.154 44.886 45.100 -0.100 0.000 1.171 162 G HN 0.410 nan 8.290 nan 0.000 0.586 163 Y N 0.728 121.062 120.300 0.057 0.000 2.618 163 Y HA 0.223 4.773 4.550 0.001 0.000 0.236 163 Y C 1.221 177.217 175.900 0.160 0.000 0.993 163 Y CA -0.082 58.086 58.100 0.113 0.000 1.043 163 Y CB -0.006 38.499 38.460 0.075 0.000 1.041 163 Y HN 0.087 nan 8.280 nan 0.000 0.468 164 N N 2.128 121.020 118.700 0.320 0.000 2.425 164 N HA 0.212 4.952 4.740 0.001 0.000 0.268 164 N C -2.554 173.038 175.510 0.137 0.000 0.991 164 N CA -1.350 51.812 53.050 0.188 0.000 0.931 164 N CB 1.069 39.634 38.487 0.130 0.000 1.130 164 N HN 0.137 nan 8.380 nan 0.000 0.493 165 P HA -0.080 nan 4.420 nan 0.000 0.275 165 P C 0.642 177.993 177.300 0.085 0.000 1.262 165 P CA -0.093 63.057 63.100 0.083 0.000 0.834 165 P CB 0.457 32.187 31.700 0.050 0.000 1.098 166 G N -0.279 108.572 108.800 0.086 0.000 3.211 166 G HA2 0.129 4.090 3.960 0.001 0.000 0.235 166 G HA3 0.129 4.090 3.960 0.001 0.000 0.235 166 G C 0.705 175.659 174.900 0.089 0.000 1.032 166 G CA -0.080 45.079 45.100 0.099 0.000 1.819 166 G HN 0.171 nan 8.290 nan 0.000 0.590 167 L N -0.252 121.020 121.223 0.081 0.000 2.276 167 L HA 0.261 4.602 4.340 0.001 0.000 0.194 167 L C 2.459 179.397 176.870 0.114 0.000 1.099 167 L CA 0.833 55.715 54.840 0.070 0.000 0.800 167 L CB -1.163 40.925 42.059 0.047 0.000 0.994 167 L HN 0.163 nan 8.230 nan 0.000 0.475 168 L N -1.157 120.138 121.223 0.120 0.000 2.456 168 L HA -0.046 4.294 4.340 0.001 0.000 0.224 168 L C 1.969 178.944 176.870 0.174 0.000 1.148 168 L CA 0.744 55.691 54.840 0.178 0.000 0.825 168 L CB -0.964 41.158 42.059 0.106 0.000 0.937 168 L HN 0.034 nan 8.230 nan 0.000 0.450 169 V N -2.740 117.245 119.914 0.118 0.000 2.602 169 V HA 0.206 4.327 4.120 0.001 0.000 0.235 169 V C 0.372 176.535 176.094 0.115 0.000 1.087 169 V CA 0.359 62.700 62.300 0.069 0.000 1.117 169 V CB 0.022 31.894 31.823 0.081 0.000 0.820 169 V HN 0.386 nan 8.190 nan 0.000 0.490 170 H N 0.150 119.246 119.070 0.045 0.000 3.114 170 H HA 0.217 4.773 4.556 0.001 0.000 0.325 170 H C -3.060 172.304 175.328 0.061 0.000 1.206 170 H CA -1.014 55.063 56.048 0.050 0.000 1.316 170 H CB 2.447 32.221 29.762 0.019 0.000 1.981 170 H HN 0.032 nan 8.280 nan 0.000 0.527 171 P HA 0.158 nan 4.420 nan 0.000 0.263 171 P C -0.997 176.440 177.300 0.228 0.000 1.345 171 P CA 0.597 63.764 63.100 0.113 0.000 1.119 171 P CB 0.285 31.994 31.700 0.015 0.000 1.363 172 D N 1.019 121.531 120.400 0.187 0.000 3.309 172 D HA 0.123 4.763 4.640 0.001 0.000 0.335 172 D C -0.416 175.980 176.300 0.160 0.000 1.393 172 D CA -0.754 53.341 54.000 0.158 0.000 0.963 172 D CB -0.122 40.756 40.800 0.131 0.000 1.431 172 D HN 0.009 nan 8.370 nan 0.000 0.583 173 L N 1.819 123.132 121.223 0.151 0.000 2.827 173 L HA 0.152 4.493 4.340 0.001 0.000 0.293 173 L C 0.455 177.485 176.870 0.267 0.000 1.156 173 L CA 0.665 55.639 54.840 0.223 0.000 1.145 173 L CB -1.193 40.914 42.059 0.081 0.000 1.474 173 L HN 0.622 nan 8.230 nan 0.000 0.442 174 A N 4.551 127.536 122.820 0.276 0.000 2.276 174 A HA 0.041 4.361 4.320 0.001 0.000 0.212 174 A C 0.720 178.385 177.584 0.135 0.000 1.230 174 A CA -0.197 51.930 52.037 0.150 0.000 0.844 174 A CB -0.270 18.764 19.000 0.057 0.000 0.860 174 A HN 0.677 nan 8.150 nan 0.000 0.486 175 Y N -0.498 119.821 120.300 0.032 0.000 2.944 175 Y HA 0.232 4.782 4.550 0.001 0.000 0.513 175 Y C 1.527 177.443 175.900 0.028 0.000 1.465 175 Y CA 0.220 58.337 58.100 0.028 0.000 2.193 175 Y CB -0.484 37.988 38.460 0.020 0.000 1.797 175 Y HN 0.147 nan 8.280 nan 0.000 0.671 176 L N -0.920 120.442 121.223 0.232 0.000 3.737 176 L HA -0.298 4.042 4.340 0.001 0.000 0.418 176 L C 0.032 176.951 176.870 0.081 0.000 1.216 176 L CA -0.245 54.664 54.840 0.115 0.000 0.915 176 L CB -1.808 40.303 42.059 0.086 0.000 1.834 176 L HN 0.495 nan 8.230 nan 0.000 0.943 177 Q N 0.971 120.821 119.800 0.083 0.000 2.286 177 Q HA 0.490 4.830 4.340 0.001 0.000 0.169 177 Q C 1.341 177.373 176.000 0.054 0.000 1.082 177 Q CA 0.606 56.451 55.803 0.071 0.000 1.101 177 Q CB 0.298 29.074 28.738 0.064 0.000 1.877 177 Q HN 0.389 nan 8.270 nan 0.000 0.561 178 A N 0.072 122.939 122.820 0.078 0.000 2.370 178 A HA 0.001 4.322 4.320 0.001 0.000 0.238 178 A C 1.407 179.026 177.584 0.058 0.000 1.289 178 A CA 0.368 52.444 52.037 0.064 0.000 0.885 178 A CB -0.469 18.617 19.000 0.142 0.000 0.961 178 A HN 0.634 nan 8.150 nan 0.000 0.499 179 E N -0.202 120.029 120.200 0.052 0.000 1.999 179 E HA -0.052 4.298 4.350 0.001 0.000 0.194 179 E C 1.861 178.478 176.600 0.029 0.000 0.995 179 E CA 1.104 57.529 56.400 0.043 0.000 0.825 179 E CB -0.658 29.068 29.700 0.044 0.000 0.777 179 E HN 0.244 nan 8.360 nan 0.000 0.459 180 G N 0.772 109.588 108.800 0.027 0.000 2.624 180 G HA2 0.291 4.251 3.960 0.001 0.000 0.216 180 G HA3 0.291 4.251 3.960 0.001 0.000 0.216 180 G C 0.618 175.519 174.900 0.002 0.000 1.274 180 G CA 0.557 45.666 45.100 0.016 0.000 0.856 180 G HN 0.526 nan 8.290 nan 0.000 0.555 181 G N -1.924 106.874 108.800 -0.003 0.000 3.105 181 G HA2 0.510 4.471 3.960 0.001 0.000 0.277 181 G HA3 0.510 4.471 3.960 0.001 0.000 0.277 181 G C -0.921 173.957 174.900 -0.035 0.000 1.375 181 G CA -0.099 44.989 45.100 -0.021 0.000 0.962 181 G HN 0.810 nan 8.290 nan 0.000 0.541 182 G N 0.033 108.799 108.800 -0.056 0.000 2.955 182 G HA2 0.528 4.489 3.960 0.001 0.000 0.336 182 G HA3 0.528 4.489 3.960 0.001 0.000 0.336 182 G C -1.259 173.595 174.900 -0.076 0.000 1.264 182 G CA 0.056 45.104 45.100 -0.087 0.000 1.096 182 G HN 0.629 nan 8.290 nan 0.000 0.486 183 D N 0.082 120.448 120.400 -0.056 0.000 2.910 183 D HA 0.160 4.801 4.640 0.001 0.000 0.242 183 D C -1.170 175.116 176.300 -0.024 0.000 0.929 183 D CA -0.605 53.370 54.000 -0.043 0.000 0.871 183 D CB 1.070 41.846 40.800 -0.041 0.000 3.528 183 D HN 0.476 nan 8.370 nan 0.000 0.484 184 R N 1.595 122.084 120.500 -0.019 0.000 2.604 184 R HA 0.428 4.768 4.340 0.001 0.000 0.281 184 R C -0.879 175.413 176.300 -0.013 0.000 1.020 184 R CA -0.448 55.645 56.100 -0.011 0.000 0.899 184 R CB 1.258 31.558 30.300 -0.001 0.000 1.205 184 R HN 0.350 nan 8.270 nan 0.000 0.450 185 Q N 3.393 123.185 119.800 -0.015 0.000 2.276 185 Q HA 0.112 4.453 4.340 0.001 0.000 0.267 185 Q C -0.332 175.659 176.000 -0.015 0.000 1.135 185 Q CA -0.298 55.495 55.803 -0.016 0.000 0.910 185 Q CB 0.629 29.356 28.738 -0.017 0.000 1.271 185 Q HN 0.315 nan 8.270 nan 0.000 0.417 186 L N 3.779 124.994 121.223 -0.014 0.000 2.678 186 L HA 0.100 4.441 4.340 0.001 0.000 0.276 186 L C 0.642 177.502 176.870 -0.016 0.000 1.142 186 L CA 0.703 55.534 54.840 -0.014 0.000 0.961 186 L CB -0.196 41.855 42.059 -0.013 0.000 1.291 186 L HN 0.637 nan 8.230 nan 0.000 0.476 187 G N 3.261 112.050 108.800 -0.018 0.000 2.630 187 G HA2 -0.066 3.895 3.960 0.001 0.000 0.236 187 G HA3 -0.066 3.895 3.960 0.001 0.000 0.236 187 G C 0.536 175.426 174.900 -0.018 0.000 1.248 187 G CA 0.042 45.130 45.100 -0.020 0.000 0.844 187 G HN 0.799 nan 8.290 nan 0.000 0.588 188 D N -0.630 119.760 120.400 -0.017 0.000 2.117 188 D HA -0.123 4.518 4.640 0.001 0.000 0.197 188 D C 2.369 178.659 176.300 -0.016 0.000 0.987 188 D CA 0.826 54.817 54.000 -0.015 0.000 0.829 188 D CB 0.095 40.887 40.800 -0.013 0.000 0.961 188 D HN 0.350 nan 8.370 nan 0.000 0.460 189 R N 0.437 120.926 120.500 -0.019 0.000 2.092 189 R HA -0.112 4.229 4.340 0.001 0.000 0.231 189 R C 1.512 177.795 176.300 -0.028 0.000 1.119 189 R CA 1.053 57.140 56.100 -0.023 0.000 0.970 189 R CB -0.110 30.176 30.300 -0.023 0.000 0.864 189 R HN 0.234 nan 8.270 nan 0.000 0.440 190 E N 1.079 121.263 120.200 -0.027 0.000 2.110 190 E HA -0.176 4.175 4.350 0.001 0.000 0.193 190 E C 1.839 178.422 176.600 -0.029 0.000 0.988 190 E CA 1.084 57.467 56.400 -0.029 0.000 0.804 190 E CB -0.238 29.450 29.700 -0.020 0.000 0.745 190 E HN 0.406 nan 8.360 nan 0.000 0.458 191 K N 0.691 121.077 120.400 -0.022 0.000 2.097 191 K HA -0.125 4.196 4.320 0.001 0.000 0.206 191 K C 2.091 178.682 176.600 -0.016 0.000 1.049 191 K CA 0.870 57.147 56.287 -0.018 0.000 0.933 191 K CB 0.014 32.506 32.500 -0.013 0.000 0.717 191 K HN -0.013 nan 8.250 nan 0.000 0.442 192 E N 1.314 121.502 120.200 -0.019 0.000 2.110 192 E HA -0.115 4.235 4.350 0.001 0.000 0.193 192 E C 1.990 178.568 176.600 -0.036 0.000 0.988 192 E CA 0.883 57.272 56.400 -0.018 0.000 0.804 192 E CB -0.069 29.619 29.700 -0.021 0.000 0.745 192 E HN 0.287 nan 8.360 nan 0.000 0.458 193 L N 0.118 121.302 121.223 -0.065 0.000 2.046 193 L HA -0.150 4.191 4.340 0.001 0.000 0.208 193 L C 2.573 179.386 176.870 -0.096 0.000 1.077 193 L CA 0.882 55.646 54.840 -0.127 0.000 0.747 193 L CB -0.406 41.554 42.059 -0.165 0.000 0.896 193 L HN 0.129 nan 8.230 nan 0.000 0.432 194 I N -0.314 120.229 120.570 -0.046 0.000 2.226 194 I HA -0.307 3.864 4.170 0.001 0.000 0.245 194 I C 2.857 178.986 176.117 0.020 0.000 1.100 194 I CA 1.201 62.492 61.300 -0.016 0.000 1.374 194 I CB -0.343 37.647 38.000 -0.016 0.000 1.057 194 I HN 0.288 nan 8.210 nan 0.000 0.413 195 R N 0.634 121.155 120.500 0.036 0.000 2.081 195 R HA -0.193 4.148 4.340 0.001 0.000 0.235 195 R C 2.356 178.735 176.300 0.132 0.000 1.131 195 R CA 1.335 57.507 56.100 0.119 0.000 0.960 195 R CB -0.008 30.356 30.300 0.107 0.000 0.856 195 R HN 0.313 nan 8.270 nan 0.000 0.436 196 Q N 0.026 119.854 119.800 0.047 0.000 2.079 196 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 196 Q C 2.063 178.091 176.000 0.046 0.000 0.974 196 Q CA 1.688 57.506 55.803 0.026 0.000 0.840 196 Q CB -0.277 28.451 28.738 -0.018 0.000 0.898 196 Q HN 0.457 nan 8.270 nan 0.000 0.430 197 A N 0.920 123.768 122.820 0.047 0.000 1.930 197 A HA -0.029 4.291 4.320 0.001 0.000 0.217 197 A C 2.305 179.921 177.584 0.053 0.000 1.175 197 A CA 1.709 53.794 52.037 0.079 0.000 0.627 197 A CB -0.564 18.498 19.000 0.104 0.000 0.815 197 A HN 0.345 nan 8.150 nan 0.000 0.443 198 A N -0.226 122.658 122.820 0.106 0.000 1.902 198 A HA -0.020 4.301 4.320 0.001 0.000 0.217 198 A C 2.160 179.895 177.584 0.252 0.000 1.181 198 A CA 1.451 53.605 52.037 0.197 0.000 0.623 198 A CB -0.556 18.610 19.000 0.276 0.000 0.818 198 A HN 0.463 nan 8.150 nan 0.000 0.443 199 L N -1.116 120.203 121.223 0.159 0.000 2.056 199 L HA -0.207 4.134 4.340 0.001 0.000 0.207 199 L C 2.866 179.706 176.870 -0.051 0.000 1.078 199 L CA 1.683 56.472 54.840 -0.085 0.000 0.749 199 L CB -0.390 41.573 42.059 -0.160 0.000 0.901 199 L HN 0.501 nan 8.230 nan 0.000 0.433 200 Q N 0.215 120.011 119.800 -0.007 0.000 2.079 200 Q HA -0.220 4.121 4.340 0.001 0.000 0.200 200 Q C 2.149 178.143 176.000 -0.009 0.000 0.974 200 Q CA 1.685 57.485 55.803 -0.006 0.000 0.840 200 Q CB -0.107 28.643 28.738 0.020 0.000 0.898 200 Q HN 0.408 nan 8.270 nan 0.000 0.430 201 Q N -0.985 118.806 119.800 -0.015 0.000 2.167 201 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 201 Q C 1.901 177.884 176.000 -0.029 0.000 0.970 201 Q CA 1.721 57.500 55.803 -0.040 0.000 0.855 201 Q CB 0.078 28.746 28.738 -0.116 0.000 0.911 201 Q HN 0.430 nan 8.270 nan 0.000 0.438 202 T N 0.842 115.398 114.554 0.003 0.000 2.788 202 T HA -0.144 4.206 4.350 0.001 0.000 0.268 202 T C 1.542 176.231 174.700 -0.018 0.000 1.044 202 T CA 1.137 63.243 62.100 0.009 0.000 1.139 202 T CB -0.048 68.856 68.868 0.059 0.000 0.867 202 T HN 0.217 nan 8.240 nan 0.000 0.454 203 K N 0.739 121.124 120.400 -0.025 0.000 2.097 203 K HA -0.059 4.261 4.320 0.001 0.000 0.205 203 K C 2.369 178.960 176.600 -0.015 0.000 1.050 203 K CA 1.136 57.410 56.287 -0.022 0.000 0.938 203 K CB -0.040 32.444 32.500 -0.027 0.000 0.718 203 K HN 0.456 nan 8.250 nan 0.000 0.442 204 E N 0.414 120.606 120.200 -0.014 0.000 2.216 204 E HA -0.090 4.261 4.350 0.001 0.000 0.192 204 E C 0.414 176.999 176.600 -0.025 0.000 0.988 204 E CA -0.059 56.338 56.400 -0.006 0.000 0.834 204 E CB 0.036 29.747 29.700 0.018 0.000 0.772 204 E HN 0.100 nan 8.360 nan 0.000 0.479 205 M N 2.226 121.789 119.600 -0.062 0.000 2.286 205 M HA -0.090 4.390 4.480 0.001 0.000 0.365 205 M C -0.563 175.681 176.300 -0.092 0.000 1.443 205 M CA 0.495 55.712 55.300 -0.138 0.000 0.951 205 M CB 0.406 32.889 32.600 -0.194 0.000 1.961 205 M HN -0.253 nan 8.290 nan 0.000 0.468 206 D N 4.918 125.268 120.400 -0.082 0.000 2.381 206 D HA 0.220 4.860 4.640 0.001 0.000 0.235 206 D C 0.084 176.413 176.300 0.048 0.000 1.068 206 D CA -0.228 53.778 54.000 0.010 0.000 0.832 206 D CB 0.668 41.497 40.800 0.048 0.000 1.101 206 D HN 0.790 nan 8.370 nan 0.000 0.515 207 L N 2.763 124.021 121.223 0.058 0.000 2.612 207 L HA 0.039 4.379 4.340 0.001 0.000 0.230 207 L C 1.786 178.795 176.870 0.232 0.000 1.140 207 L CA 0.161 55.051 54.840 0.084 0.000 0.896 207 L CB -0.212 41.944 42.059 0.161 0.000 1.065 207 L HN 0.325 nan 8.230 nan 0.000 0.447 208 S N -1.907 113.892 115.700 0.165 0.000 2.502 208 S HA 0.113 4.583 4.470 0.001 0.000 0.215 208 S C 0.391 175.035 174.600 0.073 0.000 1.009 208 S CA -0.262 57.992 58.200 0.090 0.000 0.908 208 S CB 0.662 63.916 63.200 0.090 0.000 0.801 208 S HN 0.082 nan 8.310 nan 0.000 0.505 209 V N 0.603 120.591 119.914 0.124 0.000 2.876 209 V HA 0.857 4.977 4.120 0.001 0.000 0.312 209 V C -1.222 174.888 176.094 0.026 0.000 1.085 209 V CA -0.574 61.722 62.300 -0.006 0.000 0.945 209 V CB 1.987 33.706 31.823 -0.175 0.000 1.017 209 V HN 0.249 nan 8.190 nan 0.000 0.428 210 V N 6.381 126.259 119.914 -0.059 0.000 3.188 210 V HA 0.755 4.875 4.120 0.001 0.000 0.305 210 V C -0.897 175.107 176.094 -0.151 0.000 1.232 210 V CA -0.723 61.480 62.300 -0.162 0.000 1.043 210 V CB 2.725 34.323 31.823 -0.375 0.000 1.068 210 V HN 0.990 nan 8.190 nan 0.000 0.439 211 R N 2.065 122.478 120.500 -0.146 0.000 2.725 211 R HA 0.674 5.014 4.340 0.001 0.000 0.277 211 R C -1.688 174.501 176.300 -0.185 0.000 0.987 211 R CA -0.781 55.237 56.100 -0.136 0.000 0.901 211 R CB 2.147 32.391 30.300 -0.093 0.000 1.207 211 R HN 0.591 nan 8.270 nan 0.000 0.463 212 L N 3.207 124.300 121.223 -0.218 0.000 2.289 212 L HA 0.521 4.861 4.340 0.001 0.000 0.285 212 L C -0.049 176.583 176.870 -0.397 0.000 1.049 212 L CA -0.259 54.344 54.840 -0.396 0.000 0.804 212 L CB 1.483 43.222 42.059 -0.533 0.000 1.195 212 L HN 0.448 nan 8.230 nan 0.000 0.428 213 M N 4.112 123.434 119.600 -0.462 0.000 2.085 213 M HA 0.455 4.936 4.480 0.001 0.000 0.309 213 M C -1.573 174.497 176.300 -0.382 0.000 0.947 213 M CA -0.474 54.655 55.300 -0.286 0.000 0.918 213 M CB 1.046 33.554 32.600 -0.155 0.000 1.504 213 M HN 0.311 nan 8.290 nan 0.000 0.420 214 F N 2.580 122.460 119.950 -0.117 0.000 2.404 214 F HA 0.436 4.963 4.527 0.001 0.000 0.345 214 F C 0.374 176.129 175.800 -0.075 0.000 1.110 214 F CA -0.164 57.769 58.000 -0.111 0.000 1.130 214 F CB 1.531 40.470 39.000 -0.103 0.000 1.129 214 F HN 0.383 nan 8.300 nan 0.000 0.500 215 T N 2.735 117.352 114.554 0.106 0.000 2.881 215 T HA 0.689 5.039 4.350 0.001 0.000 0.291 215 T C -0.326 174.372 174.700 -0.002 0.000 0.990 215 T CA -0.714 61.388 62.100 0.004 0.000 0.976 215 T CB 1.379 70.261 68.868 0.023 0.000 0.970 215 T HN 0.705 nan 8.240 nan 0.000 0.438 216 A N 2.930 125.651 122.820 -0.165 0.000 2.282 216 A HA 0.942 5.263 4.320 0.001 0.000 0.319 216 A C -1.083 176.256 177.584 -0.407 0.000 1.121 216 A CA -0.569 51.405 52.037 -0.106 0.000 0.836 216 A CB 0.503 19.464 19.000 -0.064 0.000 1.146 216 A HN 0.719 nan 8.150 nan 0.000 0.494 217 F N -0.171 119.817 119.950 0.063 0.000 2.574 217 F HA 0.498 5.026 4.527 0.001 0.000 0.313 217 F C -0.353 175.553 175.800 0.176 0.000 1.130 217 F CA -0.311 57.760 58.000 0.120 0.000 0.936 217 F CB 1.909 41.009 39.000 0.168 0.000 1.219 217 F HN 0.378 nan 8.300 nan 0.000 0.445 218 L N 3.714 125.128 121.223 0.317 0.000 2.331 218 L HA 0.602 4.943 4.340 0.001 0.000 0.275 218 L C -2.415 174.595 176.870 0.234 0.000 1.022 218 L CA -2.246 52.743 54.840 0.247 0.000 0.812 218 L CB 1.436 43.543 42.059 0.079 0.000 1.257 218 L HN 0.285 nan 8.230 nan 0.000 0.435 219 P HA -0.067 nan 4.420 nan 0.000 0.269 219 P C -1.017 176.207 177.300 -0.126 0.000 1.205 219 P CA 0.184 63.157 63.100 -0.211 0.000 0.780 219 P CB 0.513 32.078 31.700 -0.226 0.000 0.858 220 D N -0.627 119.659 120.400 -0.191 0.000 2.437 220 D HA 0.212 4.853 4.640 0.001 0.000 0.259 220 D C 1.022 177.261 176.300 -0.101 0.000 1.118 220 D CA -0.361 53.574 54.000 -0.107 0.000 1.017 220 D CB 0.893 41.628 40.800 -0.109 0.000 1.120 220 D HN 0.085 nan 8.370 nan 0.000 0.541 221 S N -1.051 114.610 115.700 -0.065 0.000 2.419 221 S HA -0.131 4.339 4.470 0.001 0.000 0.233 221 S C 1.673 176.233 174.600 -0.066 0.000 1.016 221 S CA 1.517 59.685 58.200 -0.054 0.000 0.974 221 S CB -0.308 62.871 63.200 -0.035 0.000 0.786 221 S HN 0.709 nan 8.310 nan 0.000 0.492 222 T N -1.569 112.937 114.554 -0.080 0.000 3.148 222 T HA 0.398 4.748 4.350 0.001 0.000 0.253 222 T C 1.477 176.102 174.700 -0.125 0.000 1.134 222 T CA 0.863 62.912 62.100 -0.084 0.000 1.051 222 T CB 0.028 68.852 68.868 -0.073 0.000 0.959 222 T HN 0.523 nan 8.240 nan 0.000 0.525 223 G N 0.731 109.427 108.800 -0.174 0.000 2.195 223 G HA2 -0.256 3.705 3.960 0.001 0.000 0.246 223 G HA3 -0.256 3.705 3.960 0.001 0.000 0.246 223 G C 0.250 174.850 174.900 -0.501 0.000 0.984 223 G CA 0.048 44.986 45.100 -0.270 0.000 0.633 223 G HN 0.712 nan 8.290 nan 0.000 0.525 224 S N 0.378 115.853 115.700 -0.375 0.000 2.564 224 S HA 0.564 5.034 4.470 0.001 0.000 0.278 224 S C -0.000 174.335 174.600 -0.442 0.000 1.333 224 S CA -0.189 57.777 58.200 -0.390 0.000 1.048 224 S CB 0.353 63.456 63.200 -0.162 0.000 0.900 224 S HN 0.287 nan 8.310 nan 0.000 0.505 225 F N 2.364 122.314 119.950 -0.001 0.000 2.515 225 F HA 0.251 4.779 4.527 0.001 0.000 0.353 225 F C 1.720 177.541 175.800 0.034 0.000 1.213 225 F CA -0.550 57.475 58.000 0.042 0.000 1.194 225 F CB -0.233 38.790 39.000 0.038 0.000 1.488 225 F HN 0.716 nan 8.300 nan 0.000 0.619 226 T N -2.128 112.550 114.554 0.207 0.000 2.969 226 T HA 0.145 4.496 4.350 0.001 0.000 0.258 226 T C 0.925 175.827 174.700 0.337 0.000 0.962 226 T CA -0.356 61.870 62.100 0.211 0.000 0.903 226 T CB 0.151 69.067 68.868 0.079 0.000 1.177 226 T HN 0.138 nan 8.240 nan 0.000 0.511 227 R N 3.266 123.930 120.500 0.274 0.000 2.387 227 R HA 0.208 4.549 4.340 0.001 0.000 0.321 227 R C 0.107 176.506 176.300 0.164 0.000 1.174 227 R CA -0.114 56.096 56.100 0.182 0.000 1.002 227 R CB 0.001 30.364 30.300 0.105 0.000 1.028 227 R HN 0.351 nan 8.270 nan 0.000 0.482 228 R N 5.267 125.826 120.500 0.098 0.000 2.216 228 R HA 0.211 4.552 4.340 0.001 0.000 0.332 228 R C -0.165 176.015 176.300 -0.199 0.000 1.056 228 R CA -0.154 55.801 56.100 -0.240 0.000 0.901 228 R CB 0.296 30.533 30.300 -0.106 0.000 1.039 228 R HN 0.456 nan 8.270 nan 0.000 0.456 229 L N 1.704 122.767 121.223 -0.266 0.000 2.682 229 L HA 0.309 4.649 4.340 0.001 0.000 0.209 229 L C 0.869 177.663 176.870 -0.126 0.000 1.195 229 L CA -0.815 53.946 54.840 -0.132 0.000 0.869 229 L CB 0.059 42.063 42.059 -0.092 0.000 1.599 229 L HN 0.440 nan 8.230 nan 0.000 0.518 230 E N 0.547 120.717 120.200 -0.051 0.000 2.331 230 E HA 0.259 4.609 4.350 0.001 0.000 0.272 230 E C -2.230 174.352 176.600 -0.029 0.000 1.036 230 E CA -1.657 54.725 56.400 -0.031 0.000 0.864 230 E CB 0.936 30.639 29.700 0.006 0.000 1.035 230 E HN 0.208 nan 8.360 nan 0.000 0.408 231 P HA 0.095 nan 4.420 nan 0.000 0.279 231 P C -0.843 176.475 177.300 0.031 0.000 1.239 231 P CA -0.386 62.712 63.100 -0.002 0.000 0.789 231 P CB 0.828 32.525 31.700 -0.005 0.000 0.933 232 V N 1.090 121.048 119.914 0.072 0.000 2.604 232 V HA 0.632 4.752 4.120 0.001 0.000 0.305 232 V C -0.547 175.624 176.094 0.128 0.000 1.043 232 V CA -0.836 61.520 62.300 0.093 0.000 0.888 232 V CB 1.958 33.838 31.823 0.096 0.000 0.995 232 V HN 0.165 nan 8.190 nan 0.000 0.429 233 V N 4.504 124.466 119.914 0.081 0.000 2.547 233 V HA 0.691 4.812 4.120 0.001 0.000 0.299 233 V C 0.756 176.901 176.094 0.086 0.000 1.040 233 V CA 0.363 62.696 62.300 0.056 0.000 0.913 233 V CB 1.789 33.615 31.823 0.006 0.000 0.992 233 V HN 1.303 nan 8.190 nan 0.000 0.449 234 S N 2.397 118.147 115.700 0.084 0.000 2.713 234 S HA 0.432 4.902 4.470 0.001 0.000 0.277 234 S C -0.340 174.280 174.600 0.033 0.000 1.168 234 S CA -0.831 57.427 58.200 0.097 0.000 0.994 234 S CB 1.049 64.339 63.200 0.150 0.000 1.054 234 S HN 0.648 nan 8.310 nan 0.000 0.555 235 D N 1.156 121.577 120.400 0.036 0.000 2.368 235 D HA 0.465 5.105 4.640 0.001 0.000 0.240 235 D C 0.376 176.666 176.300 -0.016 0.000 1.169 235 D CA 0.246 54.260 54.000 0.024 0.000 0.906 235 D CB 0.512 41.340 40.800 0.048 0.000 1.187 235 D HN 0.843 nan 8.370 nan 0.000 0.435 236 A N 1.409 124.202 122.820 -0.044 0.000 2.462 236 A HA 0.333 4.653 4.320 0.001 0.000 0.243 236 A C 0.212 177.667 177.584 -0.214 0.000 1.076 236 A CA -0.064 51.859 52.037 -0.191 0.000 0.773 236 A CB -0.008 18.799 19.000 -0.322 0.000 1.010 236 A HN 0.505 nan 8.150 nan 0.000 0.493 237 I N 2.106 122.535 120.570 -0.235 0.000 2.389 237 I HA 0.283 4.454 4.170 0.001 0.000 0.288 237 I C -1.167 174.912 176.117 -0.063 0.000 0.999 237 I CA -0.322 60.956 61.300 -0.037 0.000 1.129 237 I CB 1.127 39.175 38.000 0.079 0.000 1.288 237 I HN 0.609 nan 8.210 nan 0.000 0.444 238 Y N 3.220 123.609 120.300 0.148 0.000 2.334 238 Y HA 0.223 4.774 4.550 0.001 0.000 0.328 238 Y C 0.464 176.255 175.900 -0.182 0.000 1.130 238 Y CA -0.641 57.469 58.100 0.017 0.000 1.163 238 Y CB 0.760 39.217 38.460 -0.005 0.000 1.207 238 Y HN 0.453 nan 8.280 nan 0.000 0.471 239 D N 1.104 121.199 120.400 -0.507 0.000 2.358 239 D HA -0.006 4.634 4.640 0.001 0.000 0.258 239 D C 1.086 177.189 176.300 -0.329 0.000 1.223 239 D CA 0.215 53.592 54.000 -1.037 0.000 0.886 239 D CB 0.997 41.025 40.800 -1.288 0.000 1.120 239 D HN 0.607 nan 8.370 nan 0.000 0.482 240 S N 3.908 119.496 115.700 -0.187 0.000 2.469 240 S HA -0.125 4.346 4.470 0.001 0.000 0.238 240 S C 1.450 176.012 174.600 -0.064 0.000 0.998 240 S CA 0.558 58.722 58.200 -0.061 0.000 0.957 240 S CB 0.002 63.198 63.200 -0.006 0.000 0.764 240 S HN 0.320 nan 8.310 nan 0.000 0.514 241 K N 1.576 121.916 120.400 -0.099 0.000 2.426 241 K HA 0.384 4.704 4.320 0.001 0.000 0.193 241 K C 0.586 177.173 176.600 -0.022 0.000 1.028 241 K CA 0.426 56.689 56.287 -0.040 0.000 1.047 241 K CB -0.205 32.287 32.500 -0.014 0.000 0.821 241 K HN 0.516 nan 8.250 nan 0.000 0.513 242 A N 2.268 125.060 122.820 -0.047 0.000 2.354 242 A HA 0.289 4.609 4.320 0.001 0.000 0.281 242 A C -1.753 175.821 177.584 -0.016 0.000 1.174 242 A CA -1.203 50.827 52.037 -0.013 0.000 0.828 242 A CB 0.477 19.470 19.000 -0.013 0.000 1.099 242 A HN -0.078 nan 8.150 nan 0.000 0.516 243 P HA -0.249 nan 4.420 nan 0.000 0.216 243 P C 1.290 178.568 177.300 -0.037 0.000 1.157 243 P CA 1.884 64.963 63.100 -0.035 0.000 0.880 243 P CB -0.013 31.661 31.700 -0.043 0.000 0.791 244 N N -0.454 118.230 118.700 -0.026 0.000 2.364 244 N HA -0.095 4.645 4.740 0.001 0.000 0.183 244 N C 1.297 176.774 175.510 -0.055 0.000 1.022 244 N CA 1.714 54.745 53.050 -0.032 0.000 0.883 244 N CB -0.714 37.767 38.487 -0.010 0.000 0.965 244 N HN 0.123 nan 8.380 nan 0.000 0.438 245 A N 0.076 122.869 122.820 -0.045 0.000 2.343 245 A HA 0.168 4.489 4.320 0.001 0.000 0.223 245 A C 0.937 178.482 177.584 -0.064 0.000 1.214 245 A CA -0.231 51.760 52.037 -0.076 0.000 0.900 245 A CB -0.099 18.913 19.000 0.020 0.000 0.942 245 A HN 0.270 nan 8.150 nan 0.000 0.507 246 S N 0.930 116.604 115.700 -0.043 0.000 2.573 246 S HA -0.072 4.399 4.470 0.001 0.000 0.297 246 S C 0.179 174.763 174.600 -0.027 0.000 1.280 246 S CA -0.151 58.034 58.200 -0.025 0.000 1.061 246 S CB -0.324 62.865 63.200 -0.018 0.000 0.812 246 S HN 0.584 nan 8.310 nan 0.000 0.500 247 N N 3.678 122.375 118.700 -0.006 0.000 2.411 247 N HA 0.212 4.952 4.740 0.001 0.000 0.259 247 N C -0.456 175.055 175.510 0.001 0.000 1.103 247 N CA -0.519 52.528 53.050 -0.005 0.000 0.954 247 N CB 0.272 38.768 38.487 0.015 0.000 1.085 247 N HN 0.531 nan 8.380 nan 0.000 0.485 248 L N 2.953 124.170 121.223 -0.010 0.000 2.456 248 L HA 0.229 4.569 4.340 0.001 0.000 0.272 248 L C 0.358 177.231 176.870 0.005 0.000 1.189 248 L CA 0.471 55.308 54.840 -0.004 0.000 0.846 248 L CB 0.423 42.472 42.059 -0.017 0.000 1.111 248 L HN 0.496 nan 8.230 nan 0.000 0.475 249 K N 3.258 123.667 120.400 0.015 0.000 2.561 249 K HA 0.425 4.746 4.320 0.001 0.000 0.254 249 K C -1.395 175.220 176.600 0.024 0.000 0.942 249 K CA -0.546 55.752 56.287 0.018 0.000 0.818 249 K CB 1.443 33.959 32.500 0.027 0.000 1.306 249 K HN 0.479 nan 8.250 nan 0.000 0.435 250 I N 5.461 126.041 120.570 0.017 0.000 2.308 250 I HA 0.038 4.209 4.170 0.001 0.000 0.293 250 I C 1.153 177.291 176.117 0.036 0.000 1.078 250 I CA -0.386 60.928 61.300 0.024 0.000 1.292 250 I CB 1.311 39.319 38.000 0.013 0.000 1.423 250 I HN 0.498 nan 8.210 nan 0.000 0.493 251 V N 6.006 125.947 119.914 0.045 0.000 2.535 251 V HA 0.056 4.176 4.120 0.001 0.000 0.246 251 V C 0.921 177.041 176.094 0.044 0.000 1.045 251 V CA 1.058 63.382 62.300 0.041 0.000 1.058 251 V CB -0.395 31.452 31.823 0.040 0.000 0.689 251 V HN 0.776 nan 8.190 nan 0.000 0.461 252 R N -0.076 120.458 120.500 0.057 0.000 2.728 252 R HA 0.497 4.837 4.340 0.001 0.000 0.259 252 R C -1.764 174.587 176.300 0.085 0.000 1.057 252 R CA -0.443 55.694 56.100 0.062 0.000 0.908 252 R CB 1.460 31.791 30.300 0.052 0.000 1.259 252 R HN 0.314 nan 8.270 nan 0.000 0.472 253 M N 0.982 120.636 119.600 0.091 0.000 2.593 253 M HA 0.433 4.914 4.480 0.001 0.000 0.290 253 M C -0.266 176.095 176.300 0.102 0.000 1.244 253 M CA -0.933 54.439 55.300 0.119 0.000 0.857 253 M CB 1.743 34.437 32.600 0.157 0.000 1.738 253 M HN 0.431 nan 8.290 nan 0.000 0.461 254 D N 1.684 122.153 120.400 0.114 0.000 2.205 254 D HA -0.144 4.496 4.640 0.001 0.000 0.190 254 D C 0.235 176.566 176.300 0.052 0.000 1.002 254 D CA 2.077 56.120 54.000 0.072 0.000 0.848 254 D CB 0.355 41.201 40.800 0.077 0.000 0.975 254 D HN 0.674 nan 8.370 nan 0.000 0.449 255 R N -1.820 118.729 120.500 0.083 0.000 2.774 255 R HA 0.428 4.768 4.340 0.001 0.000 0.272 255 R C -0.079 176.291 176.300 0.116 0.000 1.000 255 R CA -0.394 55.745 56.100 0.066 0.000 0.906 255 R CB 0.654 30.984 30.300 0.050 0.000 1.227 255 R HN 0.061 nan 8.270 nan 0.000 0.468 256 T N -2.859 111.698 114.554 0.006 0.000 3.182 256 T HA 0.565 4.915 4.350 0.001 0.000 0.277 256 T C 0.206 174.539 174.700 -0.611 0.000 1.013 256 T CA 0.050 62.120 62.100 -0.051 0.000 0.900 256 T CB 0.215 69.064 68.868 -0.030 0.000 1.098 256 T HN 0.785 nan 8.240 nan 0.000 0.543 257 A N -0.276 122.192 122.820 -0.587 0.000 2.587 257 A HA 0.986 5.306 4.320 0.001 0.000 0.293 257 A C -0.235 177.127 177.584 -0.370 0.000 1.087 257 A CA -0.512 51.061 52.037 -0.774 0.000 0.692 257 A CB 1.505 20.363 19.000 -0.237 0.000 1.291 257 A HN 0.827 nan 8.150 nan 0.000 0.407 258 G N -1.332 107.214 108.800 -0.424 0.000 2.576 258 G HA2 0.534 4.494 3.960 0.001 0.000 0.290 258 G HA3 0.534 4.494 3.960 0.001 0.000 0.290 258 G C -0.846 173.474 174.900 -0.966 0.000 1.442 258 G CA 0.128 45.042 45.100 -0.310 0.000 0.792 258 G HN 1.802 nan 8.290 nan 0.000 0.491 259 C N 1.267 120.077 119.300 -0.817 0.000 2.601 259 C HA 0.426 4.887 4.460 0.001 0.000 0.409 259 C C 2.408 177.338 174.990 -0.101 0.000 1.293 259 C CA 0.139 58.745 59.018 -0.687 0.000 2.101 259 C CB -0.021 27.579 27.740 -0.234 0.000 2.639 259 C HN 1.348 nan 8.230 nan 0.000 0.592 260 V N 3.815 123.683 119.914 -0.077 0.000 2.794 260 V HA -0.114 4.006 4.120 0.001 0.000 0.260 260 V C 1.937 177.992 176.094 -0.065 0.000 1.103 260 V CA 2.570 64.797 62.300 -0.122 0.000 1.125 260 V CB -1.752 30.007 31.823 -0.108 0.000 0.702 260 V HN 0.982 nan 8.190 nan 0.000 0.494 261 T N 0.398 114.942 114.554 -0.017 0.000 2.881 261 T HA 0.274 4.624 4.350 0.001 0.000 0.270 261 T C 1.214 175.938 174.700 0.040 0.000 1.068 261 T CA 1.411 63.515 62.100 0.005 0.000 1.131 261 T CB -0.848 68.029 68.868 0.014 0.000 0.871 261 T HN 1.485 nan 8.240 nan 0.000 0.479 262 G N -0.246 108.606 108.800 0.088 0.000 2.750 262 G HA2 0.177 4.138 3.960 0.001 0.000 0.228 262 G HA3 0.177 4.138 3.960 0.001 0.000 0.228 262 G C 0.791 175.740 174.900 0.083 0.000 1.367 262 G CA -0.273 44.897 45.100 0.117 0.000 0.871 262 G HN 1.276 nan 8.290 nan 0.000 0.560 263 G N -1.545 107.306 108.800 0.086 0.000 2.176 263 G HA2 -0.158 3.803 3.960 0.001 0.000 0.253 263 G HA3 -0.158 3.803 3.960 0.001 0.000 0.253 263 G C 0.209 175.149 174.900 0.067 0.000 0.979 263 G CA 1.367 46.513 45.100 0.076 0.000 0.641 263 G HN 1.273 nan 8.290 nan 0.000 0.530 264 E N 0.726 120.966 120.200 0.066 0.000 2.283 264 E HA 0.431 4.782 4.350 0.001 0.000 0.278 264 E C 0.168 176.772 176.600 0.006 0.000 1.027 264 E CA -0.444 55.986 56.400 0.049 0.000 0.843 264 E CB 1.235 30.975 29.700 0.066 0.000 1.062 264 E HN 0.428 nan 8.360 nan 0.000 0.401 265 E N 2.782 122.980 120.200 -0.003 0.000 2.338 265 E HA 0.138 4.488 4.350 0.001 0.000 0.272 265 E C -0.650 175.880 176.600 -0.118 0.000 1.029 265 E CA -0.344 56.027 56.400 -0.048 0.000 0.872 265 E CB 0.571 30.294 29.700 0.040 0.000 1.015 265 E HN 0.262 nan 8.360 nan 0.000 0.417 266 I N 3.612 123.970 120.570 -0.354 0.000 2.785 266 I HA 0.245 4.415 4.170 0.001 0.000 0.302 266 I C -1.077 174.952 176.117 -0.146 0.000 1.069 266 I CA -0.720 60.360 61.300 -0.368 0.000 1.045 266 I CB 1.324 38.781 38.000 -0.905 0.000 1.236 266 I HN 0.547 nan 8.210 nan 0.000 0.429 267 Y N 4.816 125.019 120.300 -0.161 0.000 2.388 267 Y HA 0.519 5.069 4.550 0.001 0.000 0.328 267 Y C -0.265 175.649 175.900 0.024 0.000 0.963 267 Y CA -0.502 57.567 58.100 -0.053 0.000 1.240 267 Y CB 1.751 40.189 38.460 -0.036 0.000 1.118 267 Y HN 0.364 nan 8.280 nan 0.000 0.484 268 L N 5.153 126.453 121.223 0.127 0.000 2.329 268 L HA 0.670 5.011 4.340 0.001 0.000 0.279 268 L C -1.569 175.359 176.870 0.096 0.000 1.014 268 L CA -0.679 54.252 54.840 0.152 0.000 0.814 268 L CB 1.070 43.272 42.059 0.237 0.000 1.257 268 L HN 0.499 nan 8.230 nan 0.000 0.424 269 L N 5.501 126.783 121.223 0.099 0.000 2.307 269 L HA 0.585 4.925 4.340 0.001 0.000 0.284 269 L C -0.347 176.575 176.870 0.088 0.000 1.023 269 L CA -0.661 54.236 54.840 0.096 0.000 0.810 269 L CB 1.425 43.536 42.059 0.087 0.000 1.231 269 L HN 0.822 nan 8.230 nan 0.000 0.423 270 C N -0.759 118.610 119.300 0.115 0.000 3.318 270 C HA 0.630 5.091 4.460 0.001 0.000 0.329 270 C C -0.390 174.722 174.990 0.204 0.000 1.449 270 C CA -1.011 58.073 59.018 0.111 0.000 1.397 270 C CB 1.850 29.628 27.740 0.063 0.000 1.810 270 C HN 0.637 nan 8.230 nan 0.000 0.449 271 D N 0.663 121.164 120.400 0.168 0.000 2.383 271 D HA 0.245 4.886 4.640 0.001 0.000 0.248 271 D C -0.216 176.225 176.300 0.234 0.000 1.170 271 D CA -0.078 54.073 54.000 0.252 0.000 0.977 271 D CB 0.626 41.508 40.800 0.136 0.000 1.120 271 D HN 0.692 nan 8.370 nan 0.000 0.481 272 K N 0.567 121.121 120.400 0.257 0.000 2.504 272 K HA 0.101 4.421 4.320 0.001 0.000 0.278 272 K C -0.473 176.042 176.600 -0.142 0.000 1.025 272 K CA 0.118 56.288 56.287 -0.195 0.000 1.093 272 K CB -0.055 32.342 32.500 -0.170 0.000 0.873 272 K HN 0.278 nan 8.250 nan 0.000 0.483 273 V N 0.797 120.584 119.914 -0.211 0.000 3.160 273 V HA 0.425 4.546 4.120 0.001 0.000 0.310 273 V C -1.298 174.712 176.094 -0.139 0.000 1.181 273 V CA -1.108 61.118 62.300 -0.124 0.000 1.047 273 V CB 1.937 33.712 31.823 -0.079 0.000 1.068 273 V HN 0.782 nan 8.190 nan 0.000 0.441 274 Q N 1.459 121.209 119.800 -0.083 0.000 2.325 274 Q HA 0.338 4.678 4.340 0.001 0.000 0.262 274 Q C 0.811 176.791 176.000 -0.033 0.000 0.968 274 Q CA -0.581 55.180 55.803 -0.070 0.000 0.877 274 Q CB 2.222 30.928 28.738 -0.054 0.000 1.253 274 Q HN 0.882 nan 8.270 nan 0.000 0.448 275 K N 3.147 123.528 120.400 -0.032 0.000 2.107 275 K HA -0.281 4.040 4.320 0.001 0.000 0.211 275 K C -0.026 176.597 176.600 0.039 0.000 1.049 275 K CA 2.100 58.396 56.287 0.016 0.000 0.927 275 K CB 0.173 32.675 32.500 0.003 0.000 0.714 275 K HN 0.608 nan 8.250 nan 0.000 0.452 276 D N 0.207 120.611 120.400 0.006 0.000 2.340 276 D HA -0.047 4.593 4.640 0.001 0.000 0.220 276 D C 0.245 176.538 176.300 -0.012 0.000 1.039 276 D CA 0.624 54.622 54.000 -0.004 0.000 0.866 276 D CB 0.191 40.981 40.800 -0.017 0.000 0.913 276 D HN 0.308 nan 8.370 nan 0.000 0.523 277 D N 0.400 120.798 120.400 -0.004 0.000 2.819 277 D HA 0.156 4.796 4.640 0.001 0.000 0.326 277 D C -1.007 175.297 176.300 0.007 0.000 1.408 277 D CA -0.416 53.576 54.000 -0.013 0.000 0.811 277 D CB 0.081 40.867 40.800 -0.024 0.000 1.148 277 D HN -0.060 nan 8.370 nan 0.000 0.457 278 I N 1.267 121.869 120.570 0.052 0.000 2.686 278 I HA 0.415 4.585 4.170 0.001 0.000 0.295 278 I C -1.652 174.596 176.117 0.218 0.000 1.114 278 I CA -0.416 60.942 61.300 0.097 0.000 1.038 278 I CB 1.724 39.771 38.000 0.079 0.000 1.238 278 I HN 0.062 nan 8.210 nan 0.000 0.420 279 Q N 6.521 126.439 119.800 0.196 0.000 2.416 279 Q HA 0.672 5.012 4.340 0.001 0.000 0.281 279 Q C -1.699 174.434 176.000 0.222 0.000 1.067 279 Q CA -0.909 55.068 55.803 0.290 0.000 0.809 279 Q CB 2.439 31.265 28.738 0.146 0.000 1.418 279 Q HN 0.572 nan 8.270 nan 0.000 0.411 280 I N 1.679 122.394 120.570 0.242 0.000 2.312 280 I HA 0.455 4.625 4.170 0.001 0.000 0.290 280 I C -0.303 175.853 176.117 0.064 0.000 1.008 280 I CA -0.531 60.756 61.300 -0.021 0.000 1.226 280 I CB 1.340 39.102 38.000 -0.395 0.000 1.371 280 I HN 0.506 nan 8.210 nan 0.000 0.468 281 R N 5.964 126.429 120.500 -0.059 0.000 2.494 281 R HA 0.594 4.934 4.340 0.001 0.000 0.305 281 R C -1.551 174.643 176.300 -0.175 0.000 0.959 281 R CA -0.519 55.464 56.100 -0.196 0.000 0.864 281 R CB 1.250 31.413 30.300 -0.229 0.000 1.159 281 R HN 0.299 nan 8.270 nan 0.000 0.446 282 F N 4.120 123.874 119.950 -0.326 0.000 2.470 282 F HA 0.507 5.034 4.527 0.001 0.000 0.329 282 F C -0.321 175.389 175.800 -0.151 0.000 1.072 282 F CA -0.292 57.610 58.000 -0.163 0.000 0.989 282 F CB 1.395 40.374 39.000 -0.035 0.000 1.193 282 F HN 0.493 nan 8.300 nan 0.000 0.481 283 Y N -0.786 119.645 120.300 0.220 0.000 2.687 283 Y HA 0.562 5.113 4.550 0.001 0.000 0.338 283 Y C -1.876 174.302 175.900 0.463 0.000 1.189 283 Y CA -1.886 56.337 58.100 0.206 0.000 1.097 283 Y CB 1.073 39.541 38.460 0.013 0.000 1.342 283 Y HN 0.640 nan 8.280 nan 0.000 0.461 284 E N 1.204 121.819 120.200 0.691 0.000 2.304 284 E HA 0.353 4.703 4.350 0.001 0.000 0.277 284 E C -1.656 175.242 176.600 0.498 0.000 0.898 284 E CA -1.010 55.704 56.400 0.523 0.000 0.764 284 E CB 2.225 32.184 29.700 0.431 0.000 1.216 284 E HN 0.611 nan 8.360 nan 0.000 0.419 285 E N 3.511 123.971 120.200 0.433 0.000 2.366 285 E HA 0.071 4.422 4.350 0.001 0.000 0.266 285 E C -0.176 176.563 176.600 0.233 0.000 1.015 285 E CA 0.001 56.584 56.400 0.305 0.000 0.906 285 E CB 0.781 30.641 29.700 0.266 0.000 0.979 285 E HN 0.457 nan 8.360 nan 0.000 0.443 286 E N 2.243 122.560 120.200 0.196 0.000 2.280 286 E HA 0.172 4.522 4.350 0.001 0.000 0.261 286 E C -0.357 176.309 176.600 0.109 0.000 1.088 286 E CA -0.759 55.732 56.400 0.151 0.000 0.915 286 E CB 0.737 30.525 29.700 0.146 0.000 1.141 286 E HN 0.326 nan 8.360 nan 0.000 0.433 287 E N 0.890 121.141 120.200 0.086 0.000 2.417 287 E HA 0.023 4.374 4.350 0.001 0.000 0.261 287 E C -0.747 175.888 176.600 0.058 0.000 1.000 287 E CA 0.552 56.992 56.400 0.066 0.000 0.919 287 E CB -0.361 29.370 29.700 0.051 0.000 0.955 287 E HN 0.406 nan 8.360 nan 0.000 0.455 288 N N 2.427 121.158 118.700 0.053 0.000 2.531 288 N HA -0.162 4.578 4.740 0.001 0.000 0.279 288 N C 0.011 175.549 175.510 0.048 0.000 1.267 288 N CA -0.155 52.922 53.050 0.044 0.000 0.663 288 N CB -0.848 37.661 38.487 0.037 0.000 0.886 288 N HN 0.858 nan 8.380 nan 0.000 0.544 289 G N 0.686 109.516 108.800 0.049 0.000 2.332 289 G HA2 -0.022 3.938 3.960 0.001 0.000 0.277 289 G HA3 -0.022 3.938 3.960 0.001 0.000 0.277 289 G C 0.586 175.519 174.900 0.055 0.000 0.884 289 G CA 0.495 45.623 45.100 0.048 0.000 1.251 289 G HN 0.877 nan 8.290 nan 0.000 0.462 290 G N -2.099 106.746 108.800 0.075 0.000 2.605 290 G HA2 0.858 4.819 3.960 0.001 0.000 0.296 290 G HA3 0.858 4.819 3.960 0.001 0.000 0.296 290 G C -1.053 173.921 174.900 0.122 0.000 1.304 290 G CA -0.224 44.929 45.100 0.089 0.000 0.941 290 G HN 1.587 nan 8.290 nan 0.000 0.475 291 V N 0.871 120.869 119.914 0.139 0.000 2.739 291 V HA 0.563 4.683 4.120 0.001 0.000 0.293 291 V C -2.081 174.141 176.094 0.215 0.000 1.199 291 V CA -0.839 61.572 62.300 0.184 0.000 0.931 291 V CB 1.124 33.006 31.823 0.099 0.000 1.052 291 V HN 0.963 nan 8.190 nan 0.000 0.441 292 W N 7.451 128.830 121.300 0.132 0.000 2.365 292 W HA 0.719 5.380 4.660 0.001 0.000 0.316 292 W C -0.065 176.546 176.519 0.153 0.000 1.164 292 W CA 0.008 57.416 57.345 0.106 0.000 1.204 292 W CB 1.147 30.653 29.460 0.076 0.000 1.213 292 W HN 0.783 nan 8.180 nan 0.000 0.539 293 E N 4.846 124.441 120.200 -1.008 0.000 2.288 293 E HA 0.773 5.123 4.350 0.001 0.000 0.268 293 E C -0.864 174.837 176.600 -1.498 0.000 0.885 293 E CA -1.253 54.517 56.400 -1.050 0.000 0.767 293 E CB 1.888 31.283 29.700 -0.509 0.000 1.220 293 E HN 0.635 nan 8.360 nan 0.000 0.427 294 G N 2.149 110.171 108.800 -1.296 0.000 2.638 294 G HA2 0.573 4.533 3.960 0.001 0.000 0.302 294 G HA3 0.573 4.533 3.960 0.001 0.000 0.302 294 G C -1.653 172.887 174.900 -0.601 0.000 1.365 294 G CA -0.744 43.904 45.100 -0.753 0.000 0.987 294 G HN 0.345 nan 8.290 nan 0.000 0.495 295 F N 0.988 120.927 119.950 -0.018 0.000 2.458 295 F HA 0.575 5.102 4.527 0.001 0.000 0.336 295 F C 1.093 176.938 175.800 0.075 0.000 1.114 295 F CA -0.590 57.440 58.000 0.049 0.000 0.987 295 F CB 2.191 41.178 39.000 -0.021 0.000 1.130 295 F HN 0.635 nan 8.300 nan 0.000 0.458 296 G N 1.182 110.163 108.800 0.303 0.000 2.491 296 G HA2 0.199 4.160 3.960 0.001 0.000 0.238 296 G HA3 0.199 4.160 3.960 0.001 0.000 0.238 296 G C -1.124 173.989 174.900 0.355 0.000 1.277 296 G CA -0.294 44.984 45.100 0.298 0.000 0.851 296 G HN 0.674 nan 8.290 nan 0.000 0.573 297 D N 0.659 121.312 120.400 0.423 0.000 2.274 297 D HA 0.603 5.243 4.640 0.001 0.000 0.239 297 D C -0.278 176.287 176.300 0.441 0.000 1.104 297 D CA -0.392 53.773 54.000 0.275 0.000 0.840 297 D CB 0.337 41.255 40.800 0.197 0.000 1.100 297 D HN 0.350 nan 8.370 nan 0.000 0.477 298 F N 0.814 120.837 119.950 0.122 0.000 2.799 298 F HA 0.474 5.002 4.527 0.001 0.000 0.316 298 F C -1.305 174.529 175.800 0.057 0.000 1.155 298 F CA -1.237 56.829 58.000 0.110 0.000 0.916 298 F CB 0.632 39.723 39.000 0.151 0.000 1.294 298 F HN 0.166 nan 8.300 nan 0.000 0.447 299 S N 1.066 116.909 115.700 0.239 0.000 2.621 299 S HA 0.630 5.100 4.470 0.001 0.000 0.302 299 S C -1.987 172.752 174.600 0.230 0.000 1.093 299 S CA -1.803 56.460 58.200 0.106 0.000 1.017 299 S CB 1.668 64.916 63.200 0.079 0.000 1.077 299 S HN 0.595 nan 8.310 nan 0.000 0.517 300 P HA -0.083 nan 4.420 nan 0.000 0.223 300 P C 1.256 178.624 177.300 0.113 0.000 1.144 300 P CA 1.347 64.530 63.100 0.139 0.000 0.783 300 P CB -0.646 31.088 31.700 0.058 0.000 0.771 301 T N -3.885 110.729 114.554 0.099 0.000 2.995 301 T HA -0.055 4.295 4.350 0.001 0.000 0.269 301 T C 1.298 176.055 174.700 0.094 0.000 1.091 301 T CA 0.815 62.963 62.100 0.079 0.000 1.128 301 T CB -0.702 68.205 68.868 0.066 0.000 0.891 301 T HN 0.000 nan 8.240 nan 0.000 0.492 302 D N 1.234 121.713 120.400 0.132 0.000 2.347 302 D HA 0.086 4.727 4.640 0.001 0.000 0.215 302 D C 0.295 176.623 176.300 0.046 0.000 0.976 302 D CA 0.189 54.251 54.000 0.102 0.000 0.884 302 D CB -0.068 40.838 40.800 0.176 0.000 0.915 302 D HN 0.301 nan 8.370 nan 0.000 0.526 303 V N 1.967 121.921 119.914 0.066 0.000 2.427 303 V HA 0.002 4.123 4.120 0.001 0.000 0.268 303 V C 0.335 176.454 176.094 0.043 0.000 1.046 303 V CA -0.448 61.860 62.300 0.014 0.000 0.970 303 V CB 0.849 32.682 31.823 0.017 0.000 1.001 303 V HN 0.206 nan 8.190 nan 0.000 0.476 304 H N 6.261 125.302 119.070 -0.048 0.000 2.552 304 H HA 0.291 4.848 4.556 0.001 0.000 0.311 304 H C 0.678 176.004 175.328 -0.002 0.000 1.071 304 H CA -0.760 55.277 56.048 -0.019 0.000 1.307 304 H CB 0.397 30.148 29.762 -0.017 0.000 1.416 304 H HN 0.613 nan 8.280 nan 0.000 0.464 305 R N 3.502 123.711 120.500 -0.484 0.000 3.484 305 R HA -0.295 4.045 4.340 0.001 0.000 0.260 305 R C 0.748 176.876 176.300 -0.286 0.000 1.053 305 R CA 1.280 57.168 56.100 -0.353 0.000 0.703 305 R CB -1.810 28.259 30.300 -0.385 0.000 1.089 305 R HN 0.951 nan 8.270 nan 0.000 0.459 306 Q N -4.212 115.410 119.800 -0.296 0.000 2.253 306 Q HA -0.299 4.041 4.340 0.001 0.000 0.186 306 Q C 0.249 175.903 176.000 -0.577 0.000 0.624 306 Q CA 1.840 57.369 55.803 -0.458 0.000 1.417 306 Q CB -1.454 26.892 28.738 -0.654 0.000 1.543 306 Q HN 0.474 nan 8.270 nan 0.000 0.809 307 F N -0.775 119.159 119.950 -0.027 0.000 2.682 307 F HA 0.573 5.100 4.527 0.000 0.000 0.308 307 F C 0.780 176.593 175.800 0.022 0.000 1.093 307 F CA 0.414 58.415 58.000 0.001 0.000 1.244 307 F CB 1.277 40.284 39.000 0.011 0.000 1.052 307 F HN 0.148 nan 8.300 nan 0.000 0.573 308 A N 0.437 123.351 122.820 0.157 0.000 2.572 308 A HA 0.822 5.142 4.320 0.001 0.000 0.295 308 A C -1.274 176.303 177.584 -0.012 0.000 1.072 308 A CA -0.468 51.625 52.037 0.092 0.000 0.691 308 A CB 1.355 20.431 19.000 0.127 0.000 1.291 308 A HN 0.082 nan 8.150 nan 0.000 0.404 309 I N 1.480 122.003 120.570 -0.079 0.000 2.512 309 I HA 0.401 4.572 4.170 0.001 0.000 0.287 309 I C -0.989 175.041 176.117 -0.147 0.000 1.069 309 I CA -0.940 60.254 61.300 -0.177 0.000 1.056 309 I CB 2.088 39.883 38.000 -0.341 0.000 1.229 309 I HN 0.295 nan 8.210 nan 0.000 0.429 310 V N 7.008 126.788 119.914 -0.224 0.000 2.370 310 V HA 0.536 4.656 4.120 0.001 0.000 0.279 310 V C -0.361 175.737 176.094 0.006 0.000 1.029 310 V CA -0.354 61.770 62.300 -0.293 0.000 0.870 310 V CB 0.887 32.413 31.823 -0.496 0.000 0.984 310 V HN 0.632 nan 8.190 nan 0.000 0.451 311 F N 3.261 123.178 119.950 -0.054 0.000 2.726 311 F HA 0.824 5.352 4.527 0.001 0.000 0.324 311 F C -0.850 175.033 175.800 0.139 0.000 1.140 311 F CA -1.336 56.718 58.000 0.091 0.000 0.964 311 F CB 1.543 40.609 39.000 0.110 0.000 1.399 311 F HN 0.081 nan 8.300 nan 0.000 0.491 312 K N 1.243 121.865 120.400 0.370 0.000 2.203 312 K HA 0.403 4.724 4.320 0.001 0.000 0.251 312 K C -0.637 176.181 176.600 0.363 0.000 0.944 312 K CA -0.505 55.901 56.287 0.198 0.000 0.829 312 K CB 1.876 34.483 32.500 0.177 0.000 1.125 312 K HN 0.914 nan 8.250 nan 0.000 0.430 313 T N -0.191 114.467 114.554 0.173 0.000 2.913 313 T HA 0.327 4.678 4.350 0.001 0.000 0.297 313 T C -2.024 172.701 174.700 0.042 0.000 1.029 313 T CA -1.345 60.810 62.100 0.091 0.000 1.104 313 T CB 0.809 69.683 68.868 0.010 0.000 0.964 313 T HN 0.287 nan 8.240 nan 0.000 0.532 314 P HA 0.306 nan 4.420 nan 0.000 0.278 314 P C -0.662 176.708 177.300 0.117 0.000 1.266 314 P CA -0.821 62.295 63.100 0.027 0.000 0.807 314 P CB 0.875 32.561 31.700 -0.024 0.000 1.094 315 K N 0.543 121.018 120.400 0.126 0.000 2.218 315 K HA 0.173 4.493 4.320 0.001 0.000 0.276 315 K C 0.163 176.771 176.600 0.013 0.000 1.022 315 K CA -0.322 56.003 56.287 0.062 0.000 0.946 315 K CB 0.178 32.697 32.500 0.033 0.000 1.000 315 K HN 0.418 nan 8.250 nan 0.000 0.468 316 Y N 2.535 122.533 120.300 -0.504 0.000 2.330 316 Y HA -0.100 4.451 4.550 0.001 0.000 0.341 316 Y C 1.668 177.123 175.900 -0.740 0.000 1.278 316 Y CA -0.116 57.408 58.100 -0.960 0.000 1.453 316 Y CB 0.776 38.416 38.460 -1.367 0.000 1.342 316 Y HN 0.661 nan 8.280 nan 0.000 0.590 317 K N 0.925 119.992 120.400 -2.222 0.000 2.066 317 K HA -0.236 4.084 4.320 0.001 0.000 0.221 317 K C -0.357 175.728 176.600 -0.860 0.000 1.056 317 K CA 2.428 57.725 56.287 -1.651 0.000 0.950 317 K CB -0.309 31.069 32.500 -1.869 0.000 0.726 317 K HN 0.860 nan 8.250 nan 0.000 0.456 318 D N -1.713 118.172 120.400 -0.858 0.000 2.896 318 D HA 0.093 4.733 4.640 0.001 0.000 0.241 318 D C 0.895 177.047 176.300 -0.247 0.000 1.188 318 D CA -0.488 53.273 54.000 -0.399 0.000 0.879 318 D CB 1.049 41.673 40.800 -0.293 0.000 1.553 318 D HN 0.084 nan 8.370 nan 0.000 0.515 319 I N 1.778 122.256 120.570 -0.152 0.000 2.288 319 I HA -0.353 3.818 4.170 0.001 0.000 0.206 319 I C 0.759 176.849 176.117 -0.045 0.000 0.973 319 I CA 1.327 62.578 61.300 -0.082 0.000 1.310 319 I CB -0.895 37.072 38.000 -0.055 0.000 1.026 319 I HN 0.515 nan 8.210 nan 0.000 0.380 320 N N 3.200 121.879 118.700 -0.035 0.000 2.412 320 N HA 0.265 5.005 4.740 0.001 0.000 0.279 320 N C -0.608 174.894 175.510 -0.012 0.000 1.287 320 N CA 0.168 53.209 53.050 -0.016 0.000 0.948 320 N CB -0.449 38.029 38.487 -0.015 0.000 1.255 320 N HN 0.470 nan 8.380 nan 0.000 0.485 321 I N -3.199 117.376 120.570 0.008 0.000 2.846 321 I HA 0.527 4.698 4.170 0.001 0.000 0.307 321 I C 1.236 177.365 176.117 0.021 0.000 1.053 321 I CA -1.150 60.161 61.300 0.018 0.000 1.050 321 I CB 1.812 39.845 38.000 0.055 0.000 1.239 321 I HN 0.316 nan 8.210 nan 0.000 0.439 322 T N 1.564 116.128 114.554 0.017 0.000 2.502 322 T HA -0.036 4.315 4.350 0.001 0.000 0.258 322 T C 0.885 175.596 174.700 0.018 0.000 1.146 322 T CA 1.481 63.590 62.100 0.014 0.000 1.208 322 T CB -0.018 68.857 68.868 0.010 0.000 0.864 322 T HN 0.630 nan 8.240 nan 0.000 0.402 323 K N 0.696 121.106 120.400 0.016 0.000 2.409 323 K HA 0.501 4.821 4.320 0.001 0.000 0.252 323 K C -2.896 173.711 176.600 0.012 0.000 1.036 323 K CA -2.447 53.849 56.287 0.015 0.000 0.871 323 K CB 0.774 33.277 32.500 0.004 0.000 1.374 323 K HN 0.080 nan 8.250 nan 0.000 0.459 324 P HA -0.017 nan 4.420 nan 0.000 0.255 324 P C -1.195 176.083 177.300 -0.038 0.000 1.173 324 P CA 0.471 63.577 63.100 0.010 0.000 0.780 324 P CB 0.073 31.781 31.700 0.013 0.000 0.758 325 A N 3.405 126.171 122.820 -0.090 0.000 2.305 325 A HA 0.591 4.911 4.320 0.001 0.000 0.322 325 A C 0.289 177.786 177.584 -0.146 0.000 1.187 325 A CA -0.362 51.595 52.037 -0.133 0.000 0.825 325 A CB 0.682 19.548 19.000 -0.225 0.000 1.164 325 A HN 0.480 nan 8.150 nan 0.000 0.498 326 S N 1.551 117.180 115.700 -0.119 0.000 2.509 326 S HA 0.764 5.235 4.470 0.001 0.000 0.297 326 S C 0.056 174.572 174.600 -0.140 0.000 1.118 326 S CA 0.051 58.168 58.200 -0.138 0.000 1.074 326 S CB 0.988 64.081 63.200 -0.179 0.000 1.038 326 S HN 1.816 nan 8.310 nan 0.000 0.498 327 V N -0.264 119.599 119.914 -0.085 0.000 3.165 327 V HA 0.824 4.944 4.120 0.001 0.000 0.307 327 V C -1.175 174.722 176.094 -0.328 0.000 1.281 327 V CA -1.165 61.092 62.300 -0.072 0.000 1.056 327 V CB 0.478 32.517 31.823 0.361 0.000 1.178 327 V HN 0.784 nan 8.190 nan 0.000 0.475 328 F N -0.417 119.412 119.950 -0.202 0.000 2.561 328 F HA 0.870 5.397 4.527 0.001 0.000 0.321 328 F C -0.118 175.391 175.800 -0.485 0.000 1.065 328 F CA -0.803 56.961 58.000 -0.394 0.000 0.934 328 F CB 2.252 40.804 39.000 -0.746 0.000 1.215 328 F HN 0.479 nan 8.300 nan 0.000 0.471 329 V N 0.901 120.698 119.914 -0.195 0.000 2.823 329 V HA 0.807 4.927 4.120 0.001 0.000 0.312 329 V C -1.177 174.773 176.094 -0.240 0.000 1.072 329 V CA -0.917 61.067 62.300 -0.526 0.000 0.937 329 V CB 1.620 32.980 31.823 -0.771 0.000 1.013 329 V HN 0.797 nan 8.190 nan 0.000 0.430 330 Q N 2.092 121.755 119.800 -0.229 0.000 2.479 330 Q HA 0.649 4.990 4.340 0.001 0.000 0.276 330 Q C -2.230 173.717 176.000 -0.088 0.000 0.989 330 Q CA -1.010 54.739 55.803 -0.090 0.000 0.864 330 Q CB 1.996 30.750 28.738 0.026 0.000 1.444 330 Q HN 0.429 nan 8.270 nan 0.000 0.388 331 L N 1.673 122.860 121.223 -0.060 0.000 2.395 331 L HA 0.579 4.920 4.340 0.001 0.000 0.269 331 L C -0.042 176.823 176.870 -0.008 0.000 1.133 331 L CA 0.392 55.209 54.840 -0.039 0.000 0.812 331 L CB 0.889 42.928 42.059 -0.035 0.000 1.125 331 L HN 0.768 nan 8.230 nan 0.000 0.452 332 R N 1.342 121.854 120.500 0.020 0.000 2.548 332 R HA 0.419 4.759 4.340 0.001 0.000 0.280 332 R C -0.967 175.345 176.300 0.020 0.000 1.061 332 R CA -0.847 55.267 56.100 0.023 0.000 0.915 332 R CB 1.480 31.814 30.300 0.057 0.000 1.210 332 R HN 0.614 nan 8.270 nan 0.000 0.442 333 R N 2.960 123.455 120.500 -0.008 0.000 2.308 333 R HA 0.180 4.521 4.340 0.001 0.000 0.305 333 R C 0.486 176.771 176.300 -0.024 0.000 1.053 333 R CA -0.094 55.995 56.100 -0.019 0.000 0.957 333 R CB 0.911 31.186 30.300 -0.041 0.000 1.022 333 R HN 0.625 nan 8.270 nan 0.000 0.461 334 K N 1.141 121.524 120.400 -0.028 0.000 1.965 334 K HA -0.168 4.152 4.320 0.001 0.000 0.214 334 K C 1.950 178.522 176.600 -0.046 0.000 1.046 334 K CA 1.957 58.217 56.287 -0.045 0.000 0.944 334 K CB -0.266 32.198 32.500 -0.060 0.000 0.726 334 K HN 0.751 nan 8.250 nan 0.000 0.441 335 S N 1.832 117.507 115.700 -0.043 0.000 2.421 335 S HA -0.226 4.244 4.470 0.001 0.000 0.239 335 S C 1.310 175.885 174.600 -0.042 0.000 1.054 335 S CA 2.172 60.348 58.200 -0.040 0.000 1.035 335 S CB -0.453 62.726 63.200 -0.035 0.000 0.840 335 S HN 0.523 nan 8.310 nan 0.000 0.475 336 D N -0.698 119.672 120.400 -0.051 0.000 2.538 336 D HA 0.143 4.784 4.640 0.001 0.000 0.241 336 D C 0.792 177.057 176.300 -0.058 0.000 1.297 336 D CA -0.224 53.740 54.000 -0.059 0.000 0.804 336 D CB -0.330 40.416 40.800 -0.090 0.000 1.122 336 D HN 0.251 nan 8.370 nan 0.000 0.519 337 L N 0.038 121.233 121.223 -0.047 0.000 4.555 337 L HA -0.221 4.120 4.340 0.001 0.000 0.431 337 L C 0.260 177.101 176.870 -0.049 0.000 1.136 337 L CA 0.852 55.668 54.840 -0.040 0.000 0.972 337 L CB -2.234 39.802 42.059 -0.038 0.000 1.999 337 L HN 0.303 nan 8.230 nan 0.000 0.900 338 E N 1.012 121.174 120.200 -0.063 0.000 2.404 338 E HA 0.436 4.787 4.350 0.001 0.000 0.261 338 E C 0.724 177.293 176.600 -0.050 0.000 1.074 338 E CA 0.809 57.166 56.400 -0.071 0.000 0.917 338 E CB 0.830 30.470 29.700 -0.101 0.000 0.965 338 E HN 0.377 nan 8.360 nan 0.000 0.433 339 T N -0.581 113.945 114.554 -0.047 0.000 2.838 339 T HA 0.662 5.013 4.350 0.001 0.000 0.292 339 T C -0.318 174.363 174.700 -0.031 0.000 1.113 339 T CA -0.530 61.549 62.100 -0.035 0.000 1.008 339 T CB 1.004 69.850 68.868 -0.036 0.000 1.259 339 T HN 0.437 nan 8.240 nan 0.000 0.520 340 S N 0.169 115.854 115.700 -0.024 0.000 2.690 340 S HA 0.585 5.055 4.470 0.001 0.000 0.291 340 S C -0.255 174.330 174.600 -0.025 0.000 1.138 340 S CA -0.891 57.297 58.200 -0.020 0.000 1.013 340 S CB 0.688 63.878 63.200 -0.016 0.000 1.053 340 S HN 0.766 nan 8.310 nan 0.000 0.539 341 E N 1.689 121.874 120.200 -0.024 0.000 2.413 341 E HA 0.256 4.607 4.350 0.001 0.000 0.263 341 E C -2.276 174.296 176.600 -0.047 0.000 1.015 341 E CA -1.465 54.911 56.400 -0.040 0.000 0.916 341 E CB -0.211 29.473 29.700 -0.027 0.000 0.947 341 E HN 0.453 nan 8.360 nan 0.000 0.440 342 P HA 0.157 nan 4.420 nan 0.000 0.274 342 P C -0.475 176.827 177.300 0.003 0.000 1.231 342 P CA 0.075 63.105 63.100 -0.116 0.000 0.790 342 P CB 0.669 32.088 31.700 -0.468 0.000 0.951 343 K N 2.884 123.353 120.400 0.115 0.000 2.397 343 K HA 0.461 4.781 4.320 0.001 0.000 0.253 343 K C -2.757 174.001 176.600 0.263 0.000 0.932 343 K CA -2.447 53.938 56.287 0.163 0.000 0.795 343 K CB 1.500 34.045 32.500 0.077 0.000 1.159 343 K HN 0.208 nan 8.250 nan 0.000 0.424 344 P HA 0.032 nan 4.420 nan 0.000 0.268 344 P C -1.382 175.959 177.300 0.068 0.000 1.204 344 P CA 0.147 63.270 63.100 0.039 0.000 0.768 344 P CB 0.217 31.909 31.700 -0.012 0.000 0.842 345 F N 4.348 124.206 119.950 -0.155 0.000 2.539 345 F HA 0.423 4.950 4.527 0.001 0.000 0.318 345 F C -1.305 174.401 175.800 -0.158 0.000 1.135 345 F CA -1.075 56.856 58.000 -0.114 0.000 0.915 345 F CB 1.231 40.195 39.000 -0.060 0.000 1.176 345 F HN 0.070 nan 8.300 nan 0.000 0.440 346 L N 7.985 128.818 121.223 -0.649 0.000 2.265 346 L HA 0.415 4.755 4.340 0.001 0.000 0.289 346 L C -1.656 174.908 176.870 -0.510 0.000 1.033 346 L CA -0.284 54.298 54.840 -0.429 0.000 0.814 346 L CB 0.589 42.489 42.059 -0.266 0.000 1.203 346 L HN 0.705 nan 8.230 nan 0.000 0.423 347 Y N 5.579 125.713 120.300 -0.277 0.000 2.323 347 Y HA 0.391 4.942 4.550 0.001 0.000 0.331 347 Y C -0.256 175.513 175.900 -0.218 0.000 1.092 347 Y CA -0.467 57.447 58.100 -0.310 0.000 1.150 347 Y CB 1.418 39.594 38.460 -0.472 0.000 1.200 347 Y HN 0.600 nan 8.280 nan 0.000 0.472 348 Y N 2.737 123.069 120.300 0.054 0.000 2.545 348 Y HA 0.677 5.228 4.550 0.001 0.000 0.348 348 Y C -3.110 172.804 175.900 0.023 0.000 1.002 348 Y CA -3.616 54.482 58.100 -0.004 0.000 1.039 348 Y CB 0.960 39.398 38.460 -0.038 0.000 1.271 348 Y HN 0.286 nan 8.280 nan 0.000 0.467 349 P HA 0.041 nan 4.420 nan 0.000 0.272 349 P C -0.776 176.636 177.300 0.186 0.000 1.230 349 P CA -0.109 63.068 63.100 0.129 0.000 0.788 349 P CB 1.473 33.225 31.700 0.087 0.000 0.949 350 E N 0.000 120.262 120.200 0.104 0.000 2.725 350 E HA 0.000 4.350 4.350 0.001 0.000 0.291 350 E CA 0.000 56.461 56.400 0.102 0.000 0.976 350 E CB 0.000 29.734 29.700 0.057 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440