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 3d59_1_A DATA FIRST_RESID 54 DATA SEQUENCE TKIPRGNGPY SVGCTDLMFD HTNKGTFLRL YYPSQDNDRL DTLWIPNKEY DATA SEQUENCE FWGLSKFLGT HWLMGNILRL LFGSMTTPAN WNSPLRPGEK YPLVVFSHGL DATA SEQUENCE GAFRTLYSAI GIDLASHGFI VAAVEHRDRS ASATYYFKDQ SAAEIGDKSW DATA SEQUENCE LYLRTLKQEE ETHIRNEQVR QRAKECSQAL SLILDIDHGK PVKNALDLKF DATA SEQUENCE DMEQLKDSID REKIAVIGHS FGGATVIQTL SEDQRFRCGI ALDAWMFPLG DATA SEQUENCE DEVYSRIPQP LFFINSEYFQ YPANIIKMKK CYSPDKERKM ITIRGSVHQN DATA SEQUENCE FADFTFATGK IIGHMLKLKG DIDSNVAIDL SNKASLAFLQ KHLGLHKDFD DATA SEQUENCE QWDCLIEGDD ENLIPGTNIN TT 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.606 174.700 -0.157 0.000 1.109 54 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 54 T CB 0.000 68.757 68.868 -0.185 0.000 0.612 55 K N 2.286 122.575 120.400 -0.184 0.000 2.358 55 K HA 0.359 4.676 4.320 -0.004 0.000 0.200 55 K C 0.388 176.762 176.600 -0.376 0.000 1.030 55 K CA -0.131 56.049 56.287 -0.178 0.000 1.097 55 K CB 0.212 32.684 32.500 -0.046 0.000 0.862 55 K HN 0.547 nan 8.250 nan 0.000 0.534 56 I N 4.373 124.650 120.570 -0.488 0.000 2.598 56 I HA 0.007 4.174 4.170 -0.004 0.000 0.284 56 I C -2.031 173.691 176.117 -0.659 0.000 1.140 56 I CA -1.816 59.026 61.300 -0.763 0.000 1.420 56 I CB 0.338 37.965 38.000 -0.621 0.000 1.387 56 I HN -0.124 nan 8.210 nan 0.000 0.553 57 P HA 0.145 nan 4.420 nan 0.000 0.271 57 P C -0.699 176.397 177.300 -0.341 0.000 1.216 57 P CA -0.315 62.489 63.100 -0.494 0.000 0.776 57 P CB 0.509 31.914 31.700 -0.492 0.000 0.881 58 R N 0.959 121.320 120.500 -0.231 0.000 2.694 58 R HA 0.371 4.708 4.340 -0.004 0.000 0.268 58 R C 1.248 177.458 176.300 -0.150 0.000 1.061 58 R CA 0.026 56.025 56.100 -0.167 0.000 1.133 58 R CB -0.105 30.125 30.300 -0.116 0.000 1.020 58 R HN 0.557 nan 8.270 nan 0.000 0.475 59 G N 0.421 109.146 108.800 -0.126 0.000 2.544 59 G HA2 -0.058 3.900 3.960 -0.004 0.000 0.242 59 G HA3 -0.058 3.900 3.960 -0.004 0.000 0.242 59 G C -0.039 174.811 174.900 -0.083 0.000 1.247 59 G CA -0.527 44.511 45.100 -0.103 0.000 0.840 59 G HN 0.759 nan 8.290 nan 0.000 0.578 60 N N 0.085 118.759 118.700 -0.042 0.000 2.412 60 N HA 0.110 4.847 4.740 -0.004 0.000 0.184 60 N C 1.358 176.804 175.510 -0.106 0.000 1.101 60 N CA 0.077 53.124 53.050 -0.005 0.000 0.881 60 N CB 0.465 39.015 38.487 0.105 0.000 0.969 60 N HN 0.563 nan 8.380 nan 0.000 0.459 61 G N 1.098 109.606 108.800 -0.486 0.000 2.580 61 G HA2 0.172 4.129 3.960 -0.004 0.000 0.278 61 G HA3 0.172 4.129 3.960 -0.004 0.000 0.278 61 G C -1.554 173.246 174.900 -0.167 0.000 1.212 61 G CA -0.880 43.816 45.100 -0.673 0.000 0.939 61 G HN -0.050 nan 8.290 nan 0.000 0.513 62 P HA 0.039 nan 4.420 nan 0.000 0.236 62 P C -0.476 176.778 177.300 -0.077 0.000 1.177 62 P CA 0.439 63.502 63.100 -0.062 0.000 0.773 62 P CB 0.164 31.802 31.700 -0.103 0.000 0.878 63 Y N 0.217 120.506 120.300 -0.018 0.000 2.310 63 Y HA 0.245 4.792 4.550 -0.004 0.000 0.326 63 Y C 1.437 177.321 175.900 -0.027 0.000 1.151 63 Y CA -0.575 57.527 58.100 0.002 0.000 1.195 63 Y CB 0.733 39.204 38.460 0.018 0.000 1.210 63 Y HN -0.232 nan 8.280 nan 0.000 0.483 64 S N 1.484 117.269 115.700 0.143 0.000 2.579 64 S HA 0.351 4.819 4.470 -0.004 0.000 0.275 64 S C -0.511 174.111 174.600 0.037 0.000 1.345 64 S CA -0.667 57.574 58.200 0.069 0.000 1.031 64 S CB 0.593 63.831 63.200 0.063 0.000 0.892 64 S HN 0.367 nan 8.310 nan 0.000 0.529 65 V N 1.904 121.800 119.914 -0.030 0.000 2.540 65 V HA 0.701 4.818 4.120 -0.004 0.000 0.302 65 V C 0.647 176.615 176.094 -0.210 0.000 1.035 65 V CA -0.606 61.621 62.300 -0.122 0.000 0.873 65 V CB 1.634 33.403 31.823 -0.090 0.000 0.992 65 V HN 0.954 nan 8.190 nan 0.000 0.428 66 G N 1.618 110.081 108.800 -0.562 0.000 2.471 66 G HA2 0.611 4.569 3.960 -0.004 0.000 0.332 66 G HA3 0.611 4.569 3.960 -0.004 0.000 0.332 66 G C -1.177 173.155 174.900 -0.948 0.000 1.176 66 G CA -0.539 44.098 45.100 -0.772 0.000 0.949 66 G HN 0.884 nan 8.290 nan 0.000 0.488 67 C N 0.045 119.103 119.300 -0.404 0.000 2.783 67 C HA 0.903 5.361 4.460 -0.004 0.000 0.312 67 C C -0.047 174.837 174.990 -0.177 0.000 1.182 67 C CA -0.079 58.829 59.018 -0.184 0.000 1.432 67 C CB 0.966 28.749 27.740 0.071 0.000 1.933 67 C HN 1.026 nan 8.230 nan 0.000 0.473 68 T N 2.456 116.848 114.554 -0.270 0.000 2.754 68 T HA 0.564 4.912 4.350 -0.004 0.000 0.296 68 T C -2.080 172.478 174.700 -0.237 0.000 1.205 68 T CA -0.214 61.525 62.100 -0.602 0.000 1.009 68 T CB 1.773 70.173 68.868 -0.780 0.000 1.368 68 T HN 0.768 nan 8.240 nan 0.000 0.509 69 D N 1.262 121.600 120.400 -0.103 0.000 2.457 69 D HA 0.625 5.262 4.640 -0.004 0.000 0.240 69 D C -1.225 175.142 176.300 0.112 0.000 1.041 69 D CA -0.275 53.796 54.000 0.119 0.000 0.861 69 D CB 2.207 43.239 40.800 0.387 0.000 1.394 69 D HN 0.353 nan 8.370 nan 0.000 0.473 70 L N 1.808 123.136 121.223 0.175 0.000 2.409 70 L HA 0.567 4.904 4.340 -0.004 0.000 0.272 70 L C -1.573 175.468 176.870 0.285 0.000 0.980 70 L CA -0.385 54.559 54.840 0.173 0.000 0.826 70 L CB 1.687 43.801 42.059 0.092 0.000 1.268 70 L HN 0.385 nan 8.230 nan 0.000 0.407 71 M N 5.993 125.727 119.600 0.223 0.000 2.142 71 M HA 0.557 5.034 4.480 -0.004 0.000 0.299 71 M C -2.204 174.240 176.300 0.239 0.000 0.960 71 M CA -0.496 54.896 55.300 0.153 0.000 0.920 71 M CB 1.269 33.794 32.600 -0.124 0.000 1.541 71 M HN 0.701 nan 8.290 nan 0.000 0.429 72 F N 4.633 124.612 119.950 0.048 0.000 2.639 72 F HA 0.319 4.844 4.527 -0.005 0.000 0.320 72 F C -0.702 175.106 175.800 0.014 0.000 1.128 72 F CA -0.677 57.347 58.000 0.040 0.000 1.037 72 F CB 1.119 40.145 39.000 0.044 0.000 1.288 72 F HN 0.734 nan 8.300 nan 0.000 0.463 73 D N 3.231 123.232 120.400 -0.664 0.000 2.346 73 D HA -0.009 4.628 4.640 -0.004 0.000 0.249 73 D C 1.299 177.377 176.300 -0.369 0.000 1.308 73 D CA 0.462 53.895 54.000 -0.945 0.000 0.987 73 D CB 0.059 40.313 40.800 -0.909 0.000 1.114 73 D HN 0.703 nan 8.370 nan 0.000 0.529 74 H N -2.539 116.418 119.070 -0.188 0.000 2.555 74 H HA 0.044 4.597 4.556 -0.004 0.000 0.269 74 H C 0.456 175.838 175.328 0.091 0.000 0.988 74 H CA 0.615 56.685 56.048 0.036 0.000 1.178 74 H CB -0.899 28.904 29.762 0.069 0.000 1.373 74 H HN 0.467 nan 8.280 nan 0.000 0.588 75 T N 0.356 114.649 114.554 -0.436 0.000 2.788 75 T HA -0.003 4.344 4.350 -0.004 0.000 0.280 75 T C 1.462 176.032 174.700 -0.216 0.000 0.984 75 T CA -0.272 61.681 62.100 -0.245 0.000 0.972 75 T CB 1.052 69.708 68.868 -0.354 0.000 1.039 75 T HN 0.366 nan 8.240 nan 0.000 0.530 76 N N 0.309 118.740 118.700 -0.449 0.000 2.520 76 N HA -0.102 4.635 4.740 -0.004 0.000 0.185 76 N C 1.000 176.301 175.510 -0.349 0.000 1.068 76 N CA 0.810 53.439 53.050 -0.701 0.000 0.911 76 N CB -0.344 37.431 38.487 -1.185 0.000 0.961 76 N HN 0.719 nan 8.380 nan 0.000 0.446 77 K N -0.301 119.943 120.400 -0.261 0.000 2.358 77 K HA 0.199 4.516 4.320 -0.004 0.000 0.197 77 K C 1.071 177.585 176.600 -0.145 0.000 1.025 77 K CA 0.001 56.184 56.287 -0.174 0.000 1.104 77 K CB 0.665 33.074 32.500 -0.152 0.000 0.855 77 K HN 0.189 nan 8.250 nan 0.000 0.531 78 G N 0.602 109.298 108.800 -0.173 0.000 2.588 78 G HA2 0.100 4.057 3.960 -0.004 0.000 0.278 78 G HA3 0.100 4.057 3.960 -0.004 0.000 0.278 78 G C -0.436 174.437 174.900 -0.045 0.000 1.307 78 G CA -0.301 44.715 45.100 -0.140 0.000 1.016 78 G HN -0.053 nan 8.290 nan 0.000 0.503 79 T N 0.322 114.887 114.554 0.018 0.000 2.837 79 T HA 0.461 4.808 4.350 -0.004 0.000 0.285 79 T C -1.382 173.420 174.700 0.171 0.000 0.984 79 T CA 0.038 62.190 62.100 0.087 0.000 1.049 79 T CB 1.032 69.964 68.868 0.108 0.000 0.947 79 T HN 0.265 nan 8.240 nan 0.000 0.472 80 F N 5.557 125.485 119.950 -0.035 0.000 2.507 80 F HA 0.715 5.240 4.527 -0.004 0.000 0.328 80 F C -1.544 174.237 175.800 -0.032 0.000 1.136 80 F CA -2.133 55.837 58.000 -0.050 0.000 0.930 80 F CB 0.715 39.638 39.000 -0.128 0.000 1.166 80 F HN 0.437 nan 8.300 nan 0.000 0.436 81 L N 3.289 124.584 121.223 0.120 0.000 2.469 81 L HA 0.700 5.038 4.340 -0.004 0.000 0.256 81 L C -1.279 175.522 176.870 -0.115 0.000 1.006 81 L CA -1.128 53.664 54.840 -0.080 0.000 0.832 81 L CB 1.978 44.041 42.059 0.006 0.000 1.421 81 L HN 0.622 nan 8.230 nan 0.000 0.410 82 R N 1.522 121.923 120.500 -0.166 0.000 2.346 82 R HA 0.753 5.091 4.340 -0.004 0.000 0.311 82 R C -1.539 174.606 176.300 -0.259 0.000 0.983 82 R CA -0.549 55.429 56.100 -0.202 0.000 0.880 82 R CB 1.110 31.258 30.300 -0.252 0.000 1.100 82 R HN 0.853 nan 8.270 nan 0.000 0.453 83 L N 5.466 126.522 121.223 -0.279 0.000 2.282 83 L HA 0.426 4.763 4.340 -0.004 0.000 0.288 83 L C -1.150 175.553 176.870 -0.278 0.000 1.033 83 L CA -0.824 53.914 54.840 -0.171 0.000 0.807 83 L CB 1.145 43.137 42.059 -0.113 0.000 1.209 83 L HN 0.710 nan 8.230 nan 0.000 0.423 84 Y N 3.442 123.780 120.300 0.064 0.000 2.377 84 Y HA 0.555 5.102 4.550 -0.005 0.000 0.339 84 Y C -0.364 175.532 175.900 -0.006 0.000 1.011 84 Y CA -0.757 57.303 58.100 -0.067 0.000 1.093 84 Y CB 1.459 39.868 38.460 -0.085 0.000 1.201 84 Y HN 0.405 nan 8.280 nan 0.000 0.455 85 Y N -0.012 120.313 120.300 0.041 0.000 2.624 85 Y HA 0.702 5.249 4.550 -0.005 0.000 0.334 85 Y C -3.489 172.339 175.900 -0.119 0.000 1.155 85 Y CA -3.778 54.273 58.100 -0.080 0.000 1.046 85 Y CB 0.995 39.400 38.460 -0.091 0.000 1.316 85 Y HN 0.243 nan 8.280 nan 0.000 0.457 86 P HA 0.217 nan 4.420 nan 0.000 0.276 86 P C -0.667 176.710 177.300 0.130 0.000 1.243 86 P CA -0.045 62.969 63.100 -0.143 0.000 0.768 86 P CB 1.106 32.483 31.700 -0.538 0.000 0.856 87 S N 1.827 117.609 115.700 0.137 0.000 2.549 87 S HA 0.261 4.728 4.470 -0.004 0.000 0.297 87 S C 1.128 175.846 174.600 0.197 0.000 1.115 87 S CA -0.399 57.932 58.200 0.219 0.000 1.059 87 S CB 1.814 65.089 63.200 0.125 0.000 1.046 87 S HN 0.317 nan 8.310 nan 0.000 0.506 88 Q N 1.291 121.208 119.800 0.196 0.000 2.119 88 Q HA -0.055 4.282 4.340 -0.004 0.000 0.201 88 Q C 0.165 176.233 176.000 0.113 0.000 0.972 88 Q CA 1.820 57.714 55.803 0.152 0.000 0.847 88 Q CB -0.135 28.677 28.738 0.123 0.000 0.903 88 Q HN 0.906 nan 8.270 nan 0.000 0.433 89 D N -1.177 119.286 120.400 0.105 0.000 2.374 89 D HA 0.152 4.790 4.640 -0.004 0.000 0.239 89 D C -0.902 175.441 176.300 0.071 0.000 0.991 89 D CA -0.720 53.328 54.000 0.079 0.000 0.960 89 D CB 0.633 41.478 40.800 0.074 0.000 1.284 89 D HN 0.244 nan 8.370 nan 0.000 0.512 90 N N 0.349 119.082 118.700 0.054 0.000 2.844 90 N HA 0.082 4.820 4.740 -0.004 0.000 0.268 90 N C -0.747 174.788 175.510 0.041 0.000 1.574 90 N CA -0.340 52.736 53.050 0.043 0.000 0.838 90 N CB 0.602 39.108 38.487 0.031 0.000 1.177 90 N HN 0.231 nan 8.380 nan 0.000 0.495 91 D N 1.077 121.508 120.400 0.051 0.000 2.277 91 D HA 0.081 4.719 4.640 -0.004 0.000 0.209 91 D C 0.215 176.543 176.300 0.047 0.000 0.970 91 D CA 0.879 54.908 54.000 0.048 0.000 0.874 91 D CB 0.724 41.557 40.800 0.056 0.000 0.982 91 D HN 0.604 nan 8.370 nan 0.000 0.504 92 R N -0.323 120.211 120.500 0.056 0.000 2.634 92 R HA 0.404 4.742 4.340 -0.004 0.000 0.263 92 R C -1.178 175.157 176.300 0.058 0.000 1.060 92 R CA -0.638 55.492 56.100 0.051 0.000 0.898 92 R CB 0.658 30.991 30.300 0.055 0.000 1.253 92 R HN -0.203 nan 8.270 nan 0.000 0.461 93 L N 2.869 124.115 121.223 0.038 0.000 2.449 93 L HA 0.252 4.589 4.340 -0.004 0.000 0.255 93 L C -0.127 176.765 176.870 0.037 0.000 1.167 93 L CA -0.259 54.600 54.840 0.031 0.000 1.090 93 L CB 0.230 42.288 42.059 -0.002 0.000 1.385 93 L HN 0.770 nan 8.230 nan 0.000 0.411 94 D N -1.555 118.890 120.400 0.074 0.000 2.479 94 D HA 0.010 4.647 4.640 -0.004 0.000 0.218 94 D C 0.499 176.820 176.300 0.035 0.000 1.177 94 D CA -0.286 53.750 54.000 0.060 0.000 0.830 94 D CB 0.164 41.015 40.800 0.085 0.000 1.014 94 D HN 0.047 nan 8.370 nan 0.000 0.503 95 T N 1.681 116.276 114.554 0.067 0.000 2.888 95 T HA 0.145 4.492 4.350 -0.004 0.000 0.301 95 T C 0.074 174.723 174.700 -0.086 0.000 1.001 95 T CA -0.361 61.729 62.100 -0.016 0.000 1.147 95 T CB 0.719 69.680 68.868 0.155 0.000 0.931 95 T HN 0.081 nan 8.240 nan 0.000 0.541 96 L N 4.447 125.524 121.223 -0.244 0.000 2.367 96 L HA 0.255 4.593 4.340 -0.004 0.000 0.275 96 L C 0.599 177.486 176.870 0.028 0.000 1.129 96 L CA -0.334 54.450 54.840 -0.094 0.000 0.839 96 L CB 0.589 42.549 42.059 -0.164 0.000 1.133 96 L HN 0.808 nan 8.230 nan 0.000 0.453 97 W N 6.075 127.329 121.300 -0.075 0.000 2.378 97 W HA 0.038 4.695 4.660 -0.005 0.000 0.313 97 W C 0.387 176.862 176.519 -0.072 0.000 1.197 97 W CA 0.741 58.042 57.345 -0.074 0.000 1.304 97 W CB -0.002 29.412 29.460 -0.077 0.000 1.148 97 W HN 0.327 nan 8.180 nan 0.000 0.494 98 I N 2.648 123.138 120.570 -0.134 0.000 2.437 98 I HA 0.148 4.315 4.170 -0.004 0.000 0.279 98 I C -1.442 174.607 176.117 -0.112 0.000 1.028 98 I CA -1.649 59.445 61.300 -0.343 0.000 1.142 98 I CB 1.969 39.587 38.000 -0.635 0.000 1.266 98 I HN -0.199 nan 8.210 nan 0.000 0.461 99 P HA 0.070 nan 4.420 nan 0.000 0.245 99 P C -0.349 177.020 177.300 0.115 0.000 1.206 99 P CA 0.582 63.698 63.100 0.026 0.000 0.781 99 P CB 0.423 32.143 31.700 0.033 0.000 0.994 100 N N 0.117 118.919 118.700 0.170 0.000 2.277 100 N HA 0.071 4.808 4.740 -0.004 0.000 0.286 100 N C 0.965 176.400 175.510 -0.124 0.000 1.140 100 N CA -0.510 52.574 53.050 0.056 0.000 0.799 100 N CB 2.382 40.941 38.487 0.120 0.000 1.596 100 N HN -0.072 nan 8.380 nan 0.000 0.473 101 K N 0.644 120.879 120.400 -0.275 0.000 2.152 101 K HA -0.141 4.176 4.320 -0.004 0.000 0.206 101 K C 0.474 176.508 176.600 -0.943 0.000 1.048 101 K CA 1.647 57.671 56.287 -0.439 0.000 0.933 101 K CB 0.038 32.164 32.500 -0.624 0.000 0.721 101 K HN 0.354 nan 8.250 nan 0.000 0.447 102 E N 0.373 119.810 120.200 -1.272 0.000 2.268 102 E HA -0.113 4.234 4.350 -0.004 0.000 0.195 102 E C 1.481 177.599 176.600 -0.803 0.000 0.995 102 E CA 0.964 56.539 56.400 -1.374 0.000 0.836 102 E CB -0.272 28.002 29.700 -2.376 0.000 0.763 102 E HN 0.422 nan 8.360 nan 0.000 0.491 103 Y N -0.974 118.930 120.300 -0.659 0.000 2.242 103 Y HA -0.126 4.421 4.550 -0.005 0.000 0.291 103 Y C 1.589 177.265 175.900 -0.374 0.000 1.137 103 Y CA 0.846 58.557 58.100 -0.648 0.000 1.181 103 Y CB -0.300 37.488 38.460 -1.120 0.000 0.989 103 Y HN 0.073 nan 8.280 nan 0.000 0.527 104 F N -2.231 117.706 119.950 -0.021 0.000 2.186 104 F HA -0.212 4.312 4.527 -0.004 0.000 0.299 104 F C 1.775 177.704 175.800 0.215 0.000 1.090 104 F CA 0.735 58.802 58.000 0.111 0.000 1.307 104 F CB -0.897 38.147 39.000 0.074 0.000 1.019 104 F HN 0.078 nan 8.300 nan 0.000 0.489 105 W N 0.562 121.944 121.300 0.137 0.000 2.358 105 W HA -0.012 4.645 4.660 -0.005 0.000 0.303 105 W C 2.613 179.148 176.519 0.028 0.000 1.208 105 W CA 1.137 58.494 57.345 0.019 0.000 1.274 105 W CB -1.743 27.647 29.460 -0.117 0.000 1.138 105 W HN 0.052 nan 8.180 nan 0.000 0.515 106 G N 0.308 109.311 108.800 0.339 0.000 2.422 106 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.218 106 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.218 106 G C 1.682 176.782 174.900 0.334 0.000 1.146 106 G CA 0.847 46.160 45.100 0.355 0.000 0.769 106 G HN 0.188 nan 8.290 nan 0.000 0.547 107 L N 0.541 121.962 121.223 0.331 0.000 2.083 107 L HA -0.094 4.243 4.340 -0.004 0.000 0.209 107 L C 3.108 180.156 176.870 0.297 0.000 1.083 107 L CA 1.278 56.324 54.840 0.344 0.000 0.752 107 L CB -0.370 41.876 42.059 0.312 0.000 0.899 107 L HN 0.333 nan 8.230 nan 0.000 0.433 108 S N -0.203 115.650 115.700 0.255 0.000 2.368 108 S HA -0.191 4.277 4.470 -0.004 0.000 0.225 108 S C 1.996 176.671 174.600 0.125 0.000 1.030 108 S CA 1.369 59.671 58.200 0.169 0.000 0.999 108 S CB 0.004 63.299 63.200 0.157 0.000 0.844 108 S HN 0.336 nan 8.310 nan 0.000 0.459 109 K N -0.110 120.374 120.400 0.140 0.000 2.057 109 K HA -0.083 4.234 4.320 -0.004 0.000 0.207 109 K C 1.846 178.545 176.600 0.165 0.000 1.049 109 K CA 1.466 57.817 56.287 0.107 0.000 0.931 109 K CB -0.466 32.084 32.500 0.083 0.000 0.714 109 K HN 0.420 nan 8.250 nan 0.000 0.440 110 F N 2.226 122.232 119.950 0.092 0.000 2.091 110 F HA -0.202 4.322 4.527 -0.005 0.000 0.299 110 F C 1.668 177.495 175.800 0.045 0.000 1.103 110 F CA 1.489 59.540 58.000 0.085 0.000 1.228 110 F CB -0.374 38.693 39.000 0.113 0.000 0.984 110 F HN -0.097 nan 8.300 nan 0.000 0.477 111 L N -0.213 120.941 121.223 -0.116 0.000 2.551 111 L HA 0.085 4.422 4.340 -0.004 0.000 0.228 111 L C 1.863 178.636 176.870 -0.162 0.000 1.153 111 L CA 0.776 55.474 54.840 -0.237 0.000 0.851 111 L CB -1.166 40.843 42.059 -0.085 0.000 0.959 111 L HN 0.508 nan 8.230 nan 0.000 0.451 112 G N 0.343 109.088 108.800 -0.091 0.000 2.148 112 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.254 112 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.254 112 G C 0.407 175.282 174.900 -0.043 0.000 0.981 112 G CA 0.479 45.540 45.100 -0.065 0.000 0.670 112 G HN 0.418 nan 8.290 nan 0.000 0.528 113 T N -3.535 111.005 114.554 -0.025 0.000 2.862 113 T HA 0.760 5.107 4.350 -0.004 0.000 0.276 113 T C 0.582 175.274 174.700 -0.013 0.000 0.974 113 T CA 0.739 62.830 62.100 -0.014 0.000 0.966 113 T CB 1.122 69.993 68.868 0.004 0.000 1.072 113 T HN 1.604 nan 8.240 nan 0.000 0.538 114 H N -2.526 116.534 119.070 -0.017 0.000 2.493 114 H HA 0.492 5.045 4.556 -0.004 0.000 0.341 114 H C 1.805 177.111 175.328 -0.036 0.000 1.396 114 H CA -0.336 55.692 56.048 -0.034 0.000 1.425 114 H CB -0.638 29.103 29.762 -0.036 0.000 1.697 114 H HN 1.131 nan 8.280 nan 0.000 0.645 115 W N 0.514 121.771 121.300 -0.071 0.000 2.275 115 W HA -0.211 4.446 4.660 -0.004 0.000 0.321 115 W C 2.378 178.868 176.519 -0.048 0.000 1.269 115 W CA 2.845 60.127 57.345 -0.106 0.000 1.274 115 W CB -1.465 27.916 29.460 -0.132 0.000 1.141 115 W HN 0.873 nan 8.180 nan 0.000 0.493 116 L N -1.002 120.205 121.223 -0.026 0.000 2.012 116 L HA -0.163 4.174 4.340 -0.004 0.000 0.210 116 L C 2.240 179.127 176.870 0.029 0.000 1.073 116 L CA 2.705 57.543 54.840 -0.003 0.000 0.748 116 L CB -2.228 39.826 42.059 -0.009 0.000 0.891 116 L HN 0.356 nan 8.230 nan 0.000 0.431 117 M N 1.891 121.514 119.600 0.039 0.000 2.144 117 M HA -0.079 4.398 4.480 -0.004 0.000 0.260 117 M C 2.139 178.516 176.300 0.127 0.000 1.067 117 M CA 1.834 57.179 55.300 0.075 0.000 1.095 117 M CB -1.362 31.282 32.600 0.073 0.000 1.365 117 M HN 0.329 nan 8.290 nan 0.000 0.406 118 G N -0.002 108.890 108.800 0.153 0.000 2.459 118 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.217 118 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.217 118 G C 1.456 176.495 174.900 0.231 0.000 1.183 118 G CA 1.090 46.360 45.100 0.283 0.000 0.776 118 G HN 0.610 nan 8.290 nan 0.000 0.552 119 N N 0.472 119.270 118.700 0.162 0.000 2.166 119 N HA -0.059 4.678 4.740 -0.004 0.000 0.186 119 N C 2.278 177.784 175.510 -0.006 0.000 1.019 119 N CA 1.002 54.102 53.050 0.083 0.000 0.856 119 N CB -0.086 38.441 38.487 0.066 0.000 0.993 119 N HN 0.322 nan 8.380 nan 0.000 0.426 120 I N 1.520 122.099 120.570 0.015 0.000 2.252 120 I HA -0.230 3.937 4.170 -0.004 0.000 0.245 120 I C 2.209 178.307 176.117 -0.032 0.000 1.102 120 I CA 0.904 62.198 61.300 -0.011 0.000 1.385 120 I CB -0.235 37.778 38.000 0.022 0.000 1.064 120 I HN 0.072 nan 8.210 nan 0.000 0.414 121 L N 0.194 121.446 121.223 0.048 0.000 2.083 121 L HA -0.214 4.124 4.340 -0.004 0.000 0.209 121 L C 2.765 179.453 176.870 -0.304 0.000 1.083 121 L CA 1.287 56.227 54.840 0.166 0.000 0.752 121 L CB -0.622 41.709 42.059 0.453 0.000 0.899 121 L HN 0.230 nan 8.230 nan 0.000 0.433 122 R N 0.520 120.633 120.500 -0.646 0.000 2.092 122 R HA -0.129 4.208 4.340 -0.004 0.000 0.231 122 R C 2.338 178.349 176.300 -0.481 0.000 1.119 122 R CA 1.154 56.618 56.100 -1.060 0.000 0.970 122 R CB -0.113 29.817 30.300 -0.617 0.000 0.864 122 R HN 0.324 nan 8.270 nan 0.000 0.440 123 L N 0.516 121.571 121.223 -0.281 0.000 2.093 123 L HA -0.176 4.161 4.340 -0.004 0.000 0.208 123 L C 2.299 179.027 176.870 -0.236 0.000 1.085 123 L CA 1.055 55.779 54.840 -0.193 0.000 0.755 123 L CB -0.206 41.774 42.059 -0.132 0.000 0.904 123 L HN 0.310 nan 8.230 nan 0.000 0.435 124 L N -1.853 119.161 121.223 -0.348 0.000 2.131 124 L HA -0.121 4.216 4.340 -0.004 0.000 0.206 124 L C 1.504 177.997 176.870 -0.629 0.000 1.087 124 L CA 1.162 55.629 54.840 -0.623 0.000 0.767 124 L CB -0.021 41.379 42.059 -1.098 0.000 0.917 124 L HN 0.180 nan 8.230 nan 0.000 0.441 125 F N -2.059 117.916 119.950 0.042 0.000 2.746 125 F HA 0.286 4.810 4.527 -0.004 0.000 0.320 125 F C 2.004 177.962 175.800 0.263 0.000 1.097 125 F CA -0.027 58.112 58.000 0.233 0.000 1.195 125 F CB -0.466 38.830 39.000 0.494 0.000 1.056 125 F HN -0.155 nan 8.300 nan 0.000 0.562 126 G N -0.697 108.192 108.800 0.149 0.000 2.498 126 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.219 126 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.219 126 G C 1.475 176.489 174.900 0.189 0.000 1.119 126 G CA 1.097 46.305 45.100 0.181 0.000 0.766 126 G HN 0.289 nan 8.290 nan 0.000 0.552 127 S N -0.434 115.352 115.700 0.143 0.000 2.578 127 S HA 0.341 4.808 4.470 -0.004 0.000 0.231 127 S C 0.602 175.280 174.600 0.130 0.000 0.994 127 S CA -0.566 57.697 58.200 0.106 0.000 0.956 127 S CB 0.044 63.273 63.200 0.047 0.000 0.870 127 S HN 0.425 nan 8.310 nan 0.000 0.494 128 M N 3.241 122.978 119.600 0.229 0.000 2.238 128 M HA 0.143 4.620 4.480 -0.004 0.000 0.347 128 M C 0.450 176.855 176.300 0.175 0.000 1.173 128 M CA 0.288 55.713 55.300 0.207 0.000 1.147 128 M CB 0.662 33.462 32.600 0.333 0.000 1.547 128 M HN 0.261 nan 8.290 nan 0.000 0.455 129 T N 1.077 115.668 114.554 0.061 0.000 2.912 129 T HA 0.536 4.883 4.350 -0.004 0.000 0.280 129 T C -0.183 174.485 174.700 -0.053 0.000 0.989 129 T CA -0.802 61.315 62.100 0.029 0.000 0.995 129 T CB 1.706 70.572 68.868 -0.003 0.000 1.077 129 T HN 0.727 nan 8.240 nan 0.000 0.531 130 T N 1.566 116.104 114.554 -0.027 0.000 2.893 130 T HA 0.557 4.904 4.350 -0.004 0.000 0.291 130 T C -2.749 171.918 174.700 -0.055 0.000 1.028 130 T CA -2.270 59.768 62.100 -0.103 0.000 0.995 130 T CB 1.528 70.373 68.868 -0.039 0.000 1.051 130 T HN 0.547 nan 8.240 nan 0.000 0.470 131 P HA 0.443 nan 4.420 nan 0.000 0.237 131 P C -1.225 176.056 177.300 -0.033 0.000 1.788 131 P CA -0.206 62.851 63.100 -0.071 0.000 1.061 131 P CB -0.306 31.322 31.700 -0.121 0.000 1.967 132 A N 2.754 125.589 122.820 0.024 0.000 2.539 132 A HA 0.458 4.775 4.320 -0.004 0.000 0.296 132 A C -0.313 177.320 177.584 0.082 0.000 1.073 132 A CA -0.848 51.215 52.037 0.043 0.000 0.700 132 A CB 1.141 20.200 19.000 0.099 0.000 1.296 132 A HN 0.238 nan 8.150 nan 0.000 0.405 133 N N 2.478 121.212 118.700 0.056 0.000 2.402 133 N HA 0.019 4.757 4.740 -0.004 0.000 0.252 133 N C -0.645 174.975 175.510 0.184 0.000 1.118 133 N CA 0.059 53.174 53.050 0.108 0.000 0.945 133 N CB 0.637 39.166 38.487 0.072 0.000 1.147 133 N HN 0.755 nan 8.380 nan 0.000 0.495 134 W N 3.716 125.040 121.300 0.040 0.000 2.397 134 W HA -0.073 4.585 4.660 -0.005 0.000 0.327 134 W C 0.228 176.822 176.519 0.125 0.000 1.421 134 W CA 0.455 57.839 57.345 0.065 0.000 1.288 134 W CB -0.179 29.320 29.460 0.066 0.000 1.312 134 W HN 0.723 nan 8.180 nan 0.000 0.559 135 N N 2.655 121.139 118.700 -0.360 0.000 2.741 135 N HA -0.258 4.479 4.740 -0.004 0.000 0.251 135 N C 0.074 175.695 175.510 0.184 0.000 1.112 135 N CA 0.567 53.509 53.050 -0.181 0.000 0.750 135 N CB -1.018 37.272 38.487 -0.329 0.000 1.119 135 N HN 0.248 nan 8.380 nan 0.000 0.561 136 S N 0.671 116.514 115.700 0.239 0.000 2.560 136 S HA 0.186 4.653 4.470 -0.004 0.000 0.284 136 S C -2.076 172.764 174.600 0.400 0.000 1.327 136 S CA -0.998 57.360 58.200 0.263 0.000 1.055 136 S CB 0.692 64.012 63.200 0.200 0.000 0.868 136 S HN -0.016 nan 8.310 nan 0.000 0.506 137 P HA 0.052 nan 4.420 nan 0.000 0.267 137 P C -0.613 176.862 177.300 0.292 0.000 1.200 137 P CA -0.371 62.811 63.100 0.138 0.000 0.772 137 P CB 0.333 32.060 31.700 0.045 0.000 0.855 138 L N 3.214 124.546 121.223 0.182 0.000 2.453 138 L HA 0.140 4.477 4.340 -0.004 0.000 0.272 138 L C 0.675 177.675 176.870 0.217 0.000 1.182 138 L CA -0.035 54.941 54.840 0.226 0.000 0.858 138 L CB -0.049 42.062 42.059 0.086 0.000 1.120 138 L HN 0.264 nan 8.230 nan 0.000 0.474 139 R N 6.686 127.355 120.500 0.281 0.000 2.421 139 R HA 0.230 4.567 4.340 -0.004 0.000 0.305 139 R C -2.219 174.261 176.300 0.300 0.000 1.039 139 R CA -1.125 55.145 56.100 0.283 0.000 1.003 139 R CB 0.256 30.767 30.300 0.352 0.000 0.959 139 R HN 0.556 nan 8.270 nan 0.000 0.427 140 P HA 0.150 nan 4.420 nan 0.000 0.277 140 P C -0.081 177.278 177.300 0.099 0.000 1.271 140 P CA 0.144 63.317 63.100 0.122 0.000 0.795 140 P CB 0.650 32.390 31.700 0.066 0.000 1.101 141 G N -1.353 107.464 108.800 0.028 0.000 2.153 141 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.252 141 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.252 141 G C -0.067 174.795 174.900 -0.064 0.000 0.994 141 G CA 0.460 45.554 45.100 -0.009 0.000 0.698 141 G HN 0.813 nan 8.290 nan 0.000 0.521 142 E N -0.399 119.693 120.200 -0.179 0.000 2.343 142 E HA 0.468 4.815 4.350 -0.004 0.000 0.278 142 E C -0.476 175.756 176.600 -0.613 0.000 0.910 142 E CA -0.949 55.245 56.400 -0.343 0.000 0.757 142 E CB 1.123 30.638 29.700 -0.309 0.000 1.218 142 E HN 0.199 nan 8.360 nan 0.000 0.435 143 K N 2.693 122.837 120.400 -0.428 0.000 2.234 143 K HA 0.278 4.595 4.320 -0.004 0.000 0.282 143 K C -1.164 175.183 176.600 -0.421 0.000 1.039 143 K CA -0.353 55.706 56.287 -0.380 0.000 0.928 143 K CB 0.672 33.080 32.500 -0.154 0.000 1.039 143 K HN 0.283 nan 8.250 nan 0.000 0.470 144 Y N 3.079 123.362 120.300 -0.027 0.000 2.361 144 Y HA 0.246 4.794 4.550 -0.005 0.000 0.332 144 Y C -1.914 173.947 175.900 -0.064 0.000 1.101 144 Y CA -2.876 55.180 58.100 -0.072 0.000 1.137 144 Y CB 0.570 38.999 38.460 -0.052 0.000 1.207 144 Y HN 0.506 nan 8.280 nan 0.000 0.463 145 P HA 0.112 nan 4.420 nan 0.000 0.272 145 P C -1.081 176.348 177.300 0.214 0.000 1.230 145 P CA -0.177 62.945 63.100 0.036 0.000 0.788 145 P CB 1.403 33.007 31.700 -0.161 0.000 0.949 146 L N 2.455 123.840 121.223 0.269 0.000 2.362 146 L HA 0.464 4.802 4.340 -0.004 0.000 0.275 146 L C -1.096 175.969 176.870 0.326 0.000 0.998 146 L CA -0.746 54.263 54.840 0.281 0.000 0.820 146 L CB 2.041 44.196 42.059 0.160 0.000 1.270 146 L HN 0.056 nan 8.230 nan 0.000 0.415 147 V N 5.496 125.598 119.914 0.313 0.000 2.459 147 V HA 0.538 4.655 4.120 -0.004 0.000 0.295 147 V C -0.432 175.808 176.094 0.243 0.000 1.029 147 V CA -0.692 61.758 62.300 0.251 0.000 0.874 147 V CB 1.981 33.892 31.823 0.146 0.000 0.985 147 V HN 0.538 nan 8.190 nan 0.000 0.438 148 V N 5.523 125.595 119.914 0.263 0.000 2.427 148 V HA 0.457 4.574 4.120 -0.004 0.000 0.286 148 V C -0.563 175.602 176.094 0.118 0.000 1.034 148 V CA -0.445 61.983 62.300 0.213 0.000 0.893 148 V CB 1.427 33.424 31.823 0.291 0.000 0.982 148 V HN 0.704 nan 8.190 nan 0.000 0.452 149 F N 3.681 123.619 119.950 -0.019 0.000 2.495 149 F HA 0.647 5.171 4.527 -0.004 0.000 0.327 149 F C 0.229 175.949 175.800 -0.132 0.000 1.103 149 F CA -0.124 57.822 58.000 -0.090 0.000 0.949 149 F CB 2.002 40.961 39.000 -0.069 0.000 1.142 149 F HN 0.433 nan 8.300 nan 0.000 0.457 150 S N 4.512 119.789 115.700 -0.705 0.000 2.456 150 S HA 0.370 4.837 4.470 -0.004 0.000 0.316 150 S C -0.812 173.496 174.600 -0.487 0.000 1.089 150 S CA -0.672 57.286 58.200 -0.403 0.000 1.101 150 S CB -0.056 62.978 63.200 -0.277 0.000 0.995 150 S HN 0.830 nan 8.310 nan 0.000 0.468 151 H N 2.576 121.594 119.070 -0.086 0.000 2.671 151 H HA 0.650 5.203 4.556 -0.004 0.000 0.372 151 H C 0.892 176.270 175.328 0.084 0.000 1.227 151 H CA -0.004 56.041 56.048 -0.005 0.000 1.426 151 H CB -0.050 29.862 29.762 0.250 0.000 1.480 151 H HN 0.598 nan 8.280 nan 0.000 0.611 152 G N 0.362 109.417 108.800 0.424 0.000 2.621 152 G HA2 0.291 4.249 3.960 -0.004 0.000 0.271 152 G HA3 0.291 4.249 3.960 -0.004 0.000 0.271 152 G C -0.638 174.490 174.900 0.380 0.000 1.236 152 G CA -0.781 44.511 45.100 0.321 0.000 0.958 152 G HN 0.770 nan 8.290 nan 0.000 0.512 153 L N 0.431 121.847 121.223 0.322 0.000 2.499 153 L HA 0.415 4.753 4.340 -0.004 0.000 0.273 153 L C 1.504 178.259 176.870 -0.192 0.000 1.195 153 L CA 1.916 56.889 54.840 0.221 0.000 0.882 153 L CB 0.463 42.656 42.059 0.224 0.000 1.133 153 L HN 1.406 nan 8.230 nan 0.000 0.483 154 G N 2.623 111.169 108.800 -0.423 0.000 2.179 154 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.260 154 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.260 154 G C 0.384 175.012 174.900 -0.454 0.000 0.977 154 G CA 0.443 44.873 45.100 -1.115 0.000 0.641 154 G HN 1.208 nan 8.290 nan 0.000 0.533 155 A N -0.561 122.150 122.820 -0.181 0.000 2.717 155 A HA 1.116 5.433 4.320 -0.004 0.000 0.262 155 A C -0.015 177.313 177.584 -0.428 0.000 1.483 155 A CA 0.256 52.123 52.037 -0.284 0.000 0.889 155 A CB 0.714 19.706 19.000 -0.012 0.000 1.604 155 A HN 1.702 nan 8.150 nan 0.000 0.523 156 F N -4.474 115.141 119.950 -0.558 0.000 3.122 156 F HA 0.485 5.009 4.527 -0.004 0.000 0.325 156 F C 0.854 176.417 175.800 -0.396 0.000 1.162 156 F CA -0.511 57.072 58.000 -0.694 0.000 0.876 156 F CB 0.922 39.713 39.000 -0.348 0.000 1.429 156 F HN 0.602 nan 8.300 nan 0.000 0.484 157 R N -0.687 119.775 120.500 -0.063 0.000 2.235 157 R HA 0.021 4.358 4.340 -0.004 0.000 0.213 157 R C 0.774 177.071 176.300 -0.004 0.000 1.059 157 R CA 1.777 57.861 56.100 -0.027 0.000 0.997 157 R CB -0.767 29.419 30.300 -0.191 0.000 0.884 157 R HN 0.870 nan 8.270 nan 0.000 0.462 158 T N -1.950 112.549 114.554 -0.092 0.000 3.086 158 T HA 0.238 4.586 4.350 -0.004 0.000 0.250 158 T C 1.523 176.167 174.700 -0.093 0.000 1.074 158 T CA -0.225 61.841 62.100 -0.056 0.000 0.988 158 T CB 0.107 68.894 68.868 -0.134 0.000 0.988 158 T HN 0.184 nan 8.240 nan 0.000 0.530 159 L N -0.128 120.926 121.223 -0.282 0.000 2.611 159 L HA 0.331 4.668 4.340 -0.004 0.000 0.229 159 L C 0.137 176.741 176.870 -0.444 0.000 1.137 159 L CA 0.167 54.778 54.840 -0.382 0.000 0.901 159 L CB -0.200 41.414 42.059 -0.742 0.000 1.098 159 L HN 0.314 nan 8.230 nan 0.000 0.456 160 Y N -1.686 118.548 120.300 -0.111 0.000 2.699 160 Y HA 0.082 4.629 4.550 -0.005 0.000 0.282 160 Y C 1.973 177.650 175.900 -0.372 0.000 1.058 160 Y CA -0.279 57.654 58.100 -0.278 0.000 1.194 160 Y CB 0.274 38.386 38.460 -0.581 0.000 1.193 160 Y HN 0.105 nan 8.280 nan 0.000 0.562 161 S N -0.800 114.822 115.700 -0.129 0.000 2.423 161 S HA -0.166 4.301 4.470 -0.004 0.000 0.231 161 S C 2.218 176.578 174.600 -0.399 0.000 1.014 161 S CA 0.853 58.858 58.200 -0.325 0.000 0.965 161 S CB -0.154 63.027 63.200 -0.031 0.000 0.785 161 S HN 0.427 nan 8.310 nan 0.000 0.495 162 A N 2.086 124.747 122.820 -0.265 0.000 1.902 162 A HA 0.085 4.402 4.320 -0.004 0.000 0.217 162 A C 2.194 179.623 177.584 -0.258 0.000 1.181 162 A CA 1.474 53.353 52.037 -0.264 0.000 0.623 162 A CB -0.764 18.163 19.000 -0.121 0.000 0.818 162 A HN 0.594 nan 8.150 nan 0.000 0.443 163 I N -0.629 119.790 120.570 -0.251 0.000 2.233 163 I HA -0.130 4.037 4.170 -0.004 0.000 0.243 163 I C 2.740 178.634 176.117 -0.372 0.000 1.093 163 I CA 1.028 62.172 61.300 -0.262 0.000 1.380 163 I CB -0.689 37.167 38.000 -0.240 0.000 1.067 163 I HN 0.382 nan 8.210 nan 0.000 0.413 164 G N 1.296 109.744 108.800 -0.588 0.000 2.421 164 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.216 164 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.216 164 G C 1.709 176.223 174.900 -0.642 0.000 1.171 164 G CA 0.688 45.337 45.100 -0.751 0.000 0.775 164 G HN 0.300 nan 8.290 nan 0.000 0.543 165 I N 0.582 120.743 120.570 -0.682 0.000 2.252 165 I HA -0.109 4.058 4.170 -0.004 0.000 0.245 165 I C 2.394 178.396 176.117 -0.193 0.000 1.102 165 I CA 1.414 62.498 61.300 -0.361 0.000 1.385 165 I CB -0.201 37.620 38.000 -0.299 0.000 1.064 165 I HN 0.141 nan 8.210 nan 0.000 0.414 166 D N 1.029 121.318 120.400 -0.185 0.000 2.097 166 D HA -0.167 4.471 4.640 -0.004 0.000 0.195 166 D C 2.276 178.620 176.300 0.075 0.000 0.989 166 D CA 1.285 55.253 54.000 -0.053 0.000 0.827 166 D CB 0.005 40.760 40.800 -0.075 0.000 0.966 166 D HN 0.185 nan 8.370 nan 0.000 0.456 167 L N 0.050 121.245 121.223 -0.048 0.000 2.017 167 L HA -0.153 4.184 4.340 -0.004 0.000 0.208 167 L C 2.562 179.553 176.870 0.201 0.000 1.073 167 L CA 1.258 56.094 54.840 -0.006 0.000 0.745 167 L CB -0.508 41.417 42.059 -0.225 0.000 0.894 167 L HN 0.088 nan 8.230 nan 0.000 0.432 168 A N -0.127 122.738 122.820 0.075 0.000 1.972 168 A HA -0.213 4.105 4.320 -0.004 0.000 0.219 168 A C 2.476 180.076 177.584 0.027 0.000 1.169 168 A CA 1.857 53.928 52.037 0.057 0.000 0.635 168 A CB -0.679 18.323 19.000 0.004 0.000 0.810 168 A HN 0.536 nan 8.150 nan 0.000 0.446 169 S N -1.027 114.696 115.700 0.039 0.000 2.474 169 S HA -0.152 4.315 4.470 -0.004 0.000 0.235 169 S C 1.280 175.926 174.600 0.077 0.000 0.997 169 S CA 1.365 59.580 58.200 0.025 0.000 0.949 169 S CB -0.673 62.474 63.200 -0.088 0.000 0.766 169 S HN 0.722 nan 8.310 nan 0.000 0.517 170 H N 0.512 119.749 119.070 0.279 0.000 2.529 170 H HA 0.453 5.006 4.556 -0.004 0.000 0.277 170 H C 1.418 176.997 175.328 0.419 0.000 1.004 170 H CA 0.277 56.598 56.048 0.455 0.000 1.167 170 H CB 0.508 30.465 29.762 0.325 0.000 1.445 170 H HN 0.548 nan 8.280 nan 0.000 0.554 171 G N -0.321 108.495 108.800 0.026 0.000 2.143 171 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.175 171 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.175 171 G C -0.255 174.478 174.900 -0.278 0.000 1.004 171 G CA -0.616 44.167 45.100 -0.528 0.000 0.671 171 G HN 0.188 nan 8.290 nan 0.000 0.512 172 F N 0.203 120.119 119.950 -0.057 0.000 2.399 172 F HA 0.715 5.239 4.527 -0.004 0.000 0.328 172 F C 1.095 176.864 175.800 -0.053 0.000 1.084 172 F CA -0.972 57.043 58.000 0.025 0.000 1.053 172 F CB 1.158 40.209 39.000 0.085 0.000 1.209 172 F HN -0.071 nan 8.300 nan 0.000 0.502 173 I N 2.631 123.333 120.570 0.220 0.000 2.385 173 I HA 0.349 4.517 4.170 -0.004 0.000 0.294 173 I C -0.904 175.365 176.117 0.253 0.000 0.988 173 I CA -0.691 60.726 61.300 0.194 0.000 1.265 173 I CB 1.335 39.437 38.000 0.170 0.000 1.388 173 I HN 0.139 nan 8.210 nan 0.000 0.480 174 V N 5.634 125.692 119.914 0.240 0.000 2.487 174 V HA 0.560 4.678 4.120 -0.004 0.000 0.298 174 V C 0.065 176.295 176.094 0.227 0.000 1.028 174 V CA -0.626 61.820 62.300 0.243 0.000 0.860 174 V CB 1.637 33.602 31.823 0.236 0.000 0.991 174 V HN 0.819 nan 8.190 nan 0.000 0.427 175 A N 4.030 126.966 122.820 0.193 0.000 2.316 175 A HA 0.814 5.131 4.320 -0.004 0.000 0.324 175 A C 0.301 177.978 177.584 0.155 0.000 1.375 175 A CA -0.308 51.811 52.037 0.137 0.000 0.882 175 A CB 0.594 19.664 19.000 0.117 0.000 1.152 175 A HN 1.232 nan 8.150 nan 0.000 0.512 176 A N 3.076 125.981 122.820 0.142 0.000 2.316 176 A HA 0.537 4.855 4.320 -0.004 0.000 0.311 176 A C 0.506 178.116 177.584 0.044 0.000 1.339 176 A CA -0.262 51.881 52.037 0.177 0.000 0.960 176 A CB -0.466 18.667 19.000 0.223 0.000 1.152 176 A HN 1.797 nan 8.150 nan 0.000 0.547 177 V N 1.001 120.908 119.914 -0.011 0.000 2.881 177 V HA 0.419 4.537 4.120 -0.004 0.000 0.303 177 V C 0.161 176.144 176.094 -0.184 0.000 1.070 177 V CA -0.559 61.647 62.300 -0.157 0.000 1.074 177 V CB 0.990 32.639 31.823 -0.291 0.000 1.012 177 V HN 0.854 nan 8.190 nan 0.000 0.482 178 E N 2.090 122.170 120.200 -0.199 0.000 2.133 178 E HA 0.323 4.671 4.350 -0.004 0.000 0.274 178 E C -0.645 175.949 176.600 -0.009 0.000 0.930 178 E CA -0.712 55.654 56.400 -0.057 0.000 0.770 178 E CB 0.591 30.154 29.700 -0.228 0.000 1.104 178 E HN 0.895 nan 8.360 nan 0.000 0.403 179 H N 3.158 122.421 119.070 0.322 0.000 2.629 179 H HA 0.198 4.751 4.556 -0.004 0.000 0.357 179 H C 0.251 175.643 175.328 0.107 0.000 1.121 179 H CA -0.072 56.028 56.048 0.087 0.000 1.406 179 H CB 1.277 30.970 29.762 -0.116 0.000 1.456 179 H HN 0.417 nan 8.280 nan 0.000 0.579 180 R N 1.052 121.651 120.500 0.165 0.000 2.586 180 R HA 0.025 4.363 4.340 -0.004 0.000 0.336 180 R C 0.390 176.717 176.300 0.045 0.000 1.060 180 R CA -0.112 56.035 56.100 0.078 0.000 1.079 180 R CB 0.057 30.354 30.300 -0.005 0.000 1.317 180 R HN 0.601 nan 8.270 nan 0.000 0.568 181 D N -0.084 120.347 120.400 0.052 0.000 2.328 181 D HA -0.047 4.590 4.640 -0.004 0.000 0.226 181 D C -0.079 176.258 176.300 0.061 0.000 1.066 181 D CA -0.170 53.834 54.000 0.007 0.000 0.861 181 D CB 0.083 40.827 40.800 -0.093 0.000 0.912 181 D HN 0.044 nan 8.370 nan 0.000 0.521 182 R N -0.558 120.006 120.500 0.107 0.000 3.878 182 R HA -0.171 4.166 4.340 -0.004 0.000 0.330 182 R C 1.000 177.410 176.300 0.183 0.000 1.186 182 R CA 0.944 57.134 56.100 0.150 0.000 0.885 182 R CB -2.805 27.580 30.300 0.142 0.000 1.377 182 R HN 0.448 nan 8.270 nan 0.000 0.523 183 S N -1.070 114.736 115.700 0.178 0.000 2.503 183 S HA 0.294 4.762 4.470 -0.004 0.000 0.217 183 S C 1.026 175.781 174.600 0.258 0.000 0.999 183 S CA 0.127 58.462 58.200 0.224 0.000 0.914 183 S CB 0.552 63.828 63.200 0.126 0.000 0.782 183 S HN 0.492 nan 8.310 nan 0.000 0.520 184 A N 2.162 125.168 122.820 0.309 0.000 2.407 184 A HA 0.573 4.890 4.320 -0.004 0.000 0.248 184 A C 1.557 179.268 177.584 0.212 0.000 1.082 184 A CA 0.090 52.287 52.037 0.266 0.000 0.785 184 A CB 0.275 19.435 19.000 0.266 0.000 1.020 184 A HN 0.574 nan 8.150 nan 0.000 0.489 185 S N 1.149 116.970 115.700 0.201 0.000 2.383 185 S HA 0.181 4.648 4.470 -0.004 0.000 0.229 185 S C 0.812 175.609 174.600 0.329 0.000 1.030 185 S CA 1.119 59.469 58.200 0.251 0.000 1.002 185 S CB -0.468 62.909 63.200 0.295 0.000 0.829 185 S HN 2.088 nan 8.310 nan 0.000 0.467 186 A N -0.859 122.129 122.820 0.281 0.000 2.594 186 A HA 0.758 5.076 4.320 -0.004 0.000 0.295 186 A C -0.472 177.238 177.584 0.208 0.000 1.071 186 A CA -0.206 51.917 52.037 0.142 0.000 0.685 186 A CB 1.555 20.538 19.000 -0.028 0.000 1.285 186 A HN 0.290 nan 8.150 nan 0.000 0.405 187 T N -0.615 114.019 114.554 0.132 0.000 2.769 187 T HA 0.735 5.082 4.350 -0.004 0.000 0.306 187 T C -1.837 172.752 174.700 -0.184 0.000 1.400 187 T CA -0.127 62.041 62.100 0.114 0.000 1.007 187 T CB 1.211 70.178 68.868 0.164 0.000 1.392 187 T HN 1.623 nan 8.240 nan 0.000 0.500 188 Y N 0.204 120.198 120.300 -0.511 0.000 2.644 188 Y HA 0.857 5.404 4.550 -0.004 0.000 0.338 188 Y C -1.214 174.325 175.900 -0.602 0.000 1.119 188 Y CA -1.440 56.106 58.100 -0.923 0.000 1.060 188 Y CB 1.015 38.333 38.460 -1.903 0.000 1.294 188 Y HN 0.927 nan 8.280 nan 0.000 0.472 189 Y N -1.300 118.571 120.300 -0.715 0.000 2.840 189 Y HA 0.817 5.365 4.550 -0.004 0.000 0.324 189 Y C -2.394 173.011 175.900 -0.824 0.000 1.378 189 Y CA -2.456 55.221 58.100 -0.705 0.000 1.077 189 Y CB 1.232 39.473 38.460 -0.365 0.000 1.361 189 Y HN 0.512 nan 8.280 nan 0.000 0.459 190 F N 0.804 120.758 119.950 0.006 0.000 2.532 190 F HA 0.572 5.096 4.527 -0.004 0.000 0.321 190 F C 0.810 176.720 175.800 0.184 0.000 1.089 190 F CA -1.019 56.972 58.000 -0.016 0.000 0.926 190 F CB 2.452 41.480 39.000 0.048 0.000 1.168 190 F HN 0.500 nan 8.300 nan 0.000 0.459 191 K N 0.209 120.754 120.400 0.241 0.000 2.305 191 K HA 0.037 4.354 4.320 -0.004 0.000 0.199 191 K C -0.714 176.039 176.600 0.255 0.000 1.047 191 K CA 0.861 57.297 56.287 0.248 0.000 0.976 191 K CB -0.013 32.568 32.500 0.136 0.000 0.765 191 K HN 0.787 nan 8.250 nan 0.000 0.474 192 D N -3.045 117.479 120.400 0.207 0.000 2.713 192 D HA -0.043 4.594 4.640 -0.004 0.000 0.306 192 D C 0.264 176.377 176.300 -0.311 0.000 1.299 192 D CA -0.742 53.297 54.000 0.064 0.000 0.823 192 D CB 0.500 41.324 40.800 0.039 0.000 1.353 192 D HN -0.287 nan 8.370 nan 0.000 0.447 193 Q N 0.064 119.556 119.800 -0.513 0.000 2.119 193 Q HA -0.090 4.247 4.340 -0.004 0.000 0.201 193 Q C 1.740 177.551 176.000 -0.315 0.000 0.972 193 Q CA 2.319 57.780 55.803 -0.570 0.000 0.847 193 Q CB -0.426 28.081 28.738 -0.385 0.000 0.903 193 Q HN 0.451 nan 8.270 nan 0.000 0.433 194 S N -0.925 114.662 115.700 -0.188 0.000 2.382 194 S HA -0.109 4.358 4.470 -0.004 0.000 0.228 194 S C 1.862 176.383 174.600 -0.132 0.000 1.027 194 S CA 1.172 59.294 58.200 -0.129 0.000 0.991 194 S CB -0.463 62.694 63.200 -0.072 0.000 0.823 194 S HN 0.562 nan 8.310 nan 0.000 0.469 195 A N 1.183 123.940 122.820 -0.104 0.000 1.930 195 A HA 0.245 4.563 4.320 -0.004 0.000 0.217 195 A C 2.448 179.889 177.584 -0.237 0.000 1.175 195 A CA 1.710 53.725 52.037 -0.037 0.000 0.627 195 A CB -1.292 17.779 19.000 0.118 0.000 0.815 195 A HN 0.735 nan 8.150 nan 0.000 0.443 196 A N -0.205 122.274 122.820 -0.568 0.000 1.902 196 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 196 A C 1.924 179.108 177.584 -0.666 0.000 1.181 196 A CA 1.632 52.912 52.037 -1.262 0.000 0.623 196 A CB -0.426 18.017 19.000 -0.929 0.000 0.818 196 A HN 0.483 nan 8.150 nan 0.000 0.443 197 E N 0.087 120.068 120.200 -0.365 0.000 2.110 197 E HA -0.174 4.173 4.350 -0.004 0.000 0.193 197 E C 1.917 178.425 176.600 -0.153 0.000 0.988 197 E CA 1.582 57.854 56.400 -0.214 0.000 0.804 197 E CB -0.418 29.195 29.700 -0.145 0.000 0.745 197 E HN 0.933 nan 8.360 nan 0.000 0.458 198 I N -3.280 117.208 120.570 -0.136 0.000 3.578 198 I HA 0.291 4.458 4.170 -0.004 0.000 0.295 198 I C 1.229 177.326 176.117 -0.033 0.000 1.280 198 I CA 0.674 61.937 61.300 -0.062 0.000 1.347 198 I CB 0.031 38.011 38.000 -0.033 0.000 1.051 198 I HN 0.033 nan 8.210 nan 0.000 0.460 199 G N 2.296 111.056 108.800 -0.067 0.000 2.160 199 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.244 199 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.244 199 G C -0.212 174.806 174.900 0.196 0.000 1.022 199 G CA 0.408 45.551 45.100 0.072 0.000 0.741 199 G HN 0.644 nan 8.290 nan 0.000 0.508 200 D N 0.896 121.420 120.400 0.206 0.000 2.483 200 D HA 0.384 5.021 4.640 -0.004 0.000 0.220 200 D C 0.797 177.212 176.300 0.191 0.000 1.173 200 D CA -0.121 53.977 54.000 0.163 0.000 0.964 200 D CB -0.001 40.856 40.800 0.095 0.000 1.046 200 D HN 0.421 nan 8.370 nan 0.000 0.517 201 K N 1.571 121.964 120.400 -0.011 0.000 2.174 201 K HA 0.389 4.706 4.320 -0.004 0.000 0.275 201 K C -0.251 176.075 176.600 -0.457 0.000 1.015 201 K CA -0.619 55.387 56.287 -0.470 0.000 0.933 201 K CB 1.282 33.302 32.500 -0.799 0.000 1.025 201 K HN 0.171 nan 8.250 nan 0.000 0.463 202 S N 1.994 117.240 115.700 -0.755 0.000 2.438 202 S HA 0.270 4.737 4.470 -0.004 0.000 0.316 202 S C -1.091 173.085 174.600 -0.706 0.000 1.084 202 S CA -0.840 56.965 58.200 -0.659 0.000 1.107 202 S CB 0.239 62.850 63.200 -0.983 0.000 0.981 202 S HN 0.354 nan 8.310 nan 0.000 0.466 203 W N 2.880 124.010 121.300 -0.285 0.000 2.376 203 W HA 0.613 5.271 4.660 -0.005 0.000 0.322 203 W C -0.408 175.942 176.519 -0.282 0.000 1.160 203 W CA -0.629 56.517 57.345 -0.331 0.000 1.218 203 W CB 0.637 29.849 29.460 -0.414 0.000 1.205 203 W HN 0.299 nan 8.180 nan 0.000 0.559 204 L N 4.017 125.173 121.223 -0.113 0.000 2.349 204 L HA 0.471 4.808 4.340 -0.004 0.000 0.278 204 L C -1.271 175.512 176.870 -0.145 0.000 0.996 204 L CA -1.407 53.425 54.840 -0.015 0.000 0.825 204 L CB 0.435 42.562 42.059 0.114 0.000 1.243 204 L HN 0.314 nan 8.230 nan 0.000 0.412 205 Y N 3.065 123.495 120.300 0.217 0.000 2.528 205 Y HA 0.490 5.037 4.550 -0.005 0.000 0.335 205 Y C 0.076 176.084 175.900 0.180 0.000 1.093 205 Y CA -0.959 57.260 58.100 0.198 0.000 1.134 205 Y CB 1.501 40.064 38.460 0.172 0.000 1.253 205 Y HN 0.469 nan 8.280 nan 0.000 0.478 206 L N 2.919 124.358 121.223 0.360 0.000 2.593 206 L HA -0.009 4.328 4.340 -0.004 0.000 0.287 206 L C 0.400 177.421 176.870 0.253 0.000 1.243 206 L CA 0.380 55.388 54.840 0.279 0.000 0.890 206 L CB 0.243 42.472 42.059 0.284 0.000 1.134 206 L HN 0.647 nan 8.230 nan 0.000 0.502 207 R N 3.489 124.120 120.500 0.219 0.000 2.216 207 R HA 0.257 4.594 4.340 -0.004 0.000 0.332 207 R C -0.547 175.864 176.300 0.185 0.000 1.056 207 R CA -0.211 56.001 56.100 0.186 0.000 0.901 207 R CB 0.499 30.898 30.300 0.165 0.000 1.039 207 R HN 0.817 nan 8.270 nan 0.000 0.456 208 T N 2.520 117.170 114.554 0.159 0.000 2.889 208 T HA 0.393 4.741 4.350 -0.004 0.000 0.291 208 T C 0.295 175.067 174.700 0.121 0.000 0.995 208 T CA -0.767 61.418 62.100 0.141 0.000 1.092 208 T CB 1.027 69.961 68.868 0.111 0.000 0.954 208 T HN 0.371 nan 8.240 nan 0.000 0.506 209 L N 1.899 123.192 121.223 0.115 0.000 2.334 209 L HA 0.525 4.863 4.340 -0.004 0.000 0.273 209 L C 0.644 177.563 176.870 0.082 0.000 1.013 209 L CA -1.326 53.580 54.840 0.109 0.000 0.816 209 L CB 1.834 43.973 42.059 0.133 0.000 1.278 209 L HN 0.627 nan 8.230 nan 0.000 0.431 210 K N 0.813 121.260 120.400 0.078 0.000 2.258 210 K HA 0.031 4.348 4.320 -0.004 0.000 0.264 210 K C 0.492 177.132 176.600 0.066 0.000 1.007 210 K CA -0.394 55.930 56.287 0.062 0.000 0.941 210 K CB 0.970 33.505 32.500 0.058 0.000 0.966 210 K HN 0.401 nan 8.250 nan 0.000 0.480 211 Q N 2.230 122.059 119.800 0.049 0.000 2.124 211 Q HA -0.206 4.131 4.340 -0.004 0.000 0.202 211 Q C 1.288 177.333 176.000 0.076 0.000 0.977 211 Q CA 1.954 57.787 55.803 0.050 0.000 0.850 211 Q CB -0.002 28.752 28.738 0.027 0.000 0.901 211 Q HN 0.694 nan 8.270 nan 0.000 0.429 212 E N -0.755 119.487 120.200 0.069 0.000 2.409 212 E HA -0.157 4.191 4.350 -0.004 0.000 0.198 212 E C 1.389 178.051 176.600 0.104 0.000 1.024 212 E CA 1.005 57.451 56.400 0.076 0.000 0.861 212 E CB -0.142 29.592 29.700 0.056 0.000 0.788 212 E HN 0.478 nan 8.360 nan 0.000 0.521 213 E N 0.628 120.897 120.200 0.116 0.000 2.318 213 E HA -0.066 4.282 4.350 -0.004 0.000 0.193 213 E C 1.763 178.474 176.600 0.184 0.000 0.998 213 E CA 0.105 56.594 56.400 0.147 0.000 0.859 213 E CB 0.210 29.989 29.700 0.131 0.000 0.812 213 E HN 0.277 nan 8.360 nan 0.000 0.492 214 E N 0.405 120.721 120.200 0.194 0.000 2.051 214 E HA -0.134 4.214 4.350 -0.004 0.000 0.192 214 E C 2.089 178.913 176.600 0.373 0.000 0.991 214 E CA 1.241 57.803 56.400 0.270 0.000 0.799 214 E CB -0.143 29.683 29.700 0.210 0.000 0.748 214 E HN 0.183 nan 8.360 nan 0.000 0.449 215 T N 0.099 114.858 114.554 0.342 0.000 2.674 215 T HA -0.191 4.157 4.350 -0.004 0.000 0.265 215 T C 1.828 176.588 174.700 0.101 0.000 1.039 215 T CA 1.886 64.096 62.100 0.183 0.000 1.150 215 T CB -0.480 68.456 68.868 0.113 0.000 0.864 215 T HN 0.297 nan 8.240 nan 0.000 0.427 216 H N 0.998 120.100 119.070 0.053 0.000 2.326 216 H HA 0.047 4.600 4.556 -0.005 0.000 0.301 216 H C 1.996 177.357 175.328 0.055 0.000 1.081 216 H CA 1.237 57.304 56.048 0.032 0.000 1.334 216 H CB -0.411 29.373 29.762 0.036 0.000 1.385 216 H HN 0.170 nan 8.280 nan 0.000 0.504 217 I N 0.342 120.906 120.570 -0.010 0.000 2.315 217 I HA -0.154 4.013 4.170 -0.004 0.000 0.248 217 I C 2.158 178.298 176.117 0.038 0.000 1.117 217 I CA 0.902 62.169 61.300 -0.055 0.000 1.404 217 I CB -0.787 37.262 38.000 0.080 0.000 1.071 217 I HN 0.261 nan 8.210 nan 0.000 0.419 218 R N 0.754 121.332 120.500 0.131 0.000 2.115 218 R HA -0.111 4.226 4.340 -0.004 0.000 0.230 218 R C 1.884 178.241 176.300 0.095 0.000 1.111 218 R CA 0.779 56.995 56.100 0.193 0.000 0.976 218 R CB -1.201 29.212 30.300 0.188 0.000 0.870 218 R HN 0.517 nan 8.270 nan 0.000 0.445 219 N N 1.275 119.947 118.700 -0.046 0.000 2.171 219 N HA -0.137 4.601 4.740 -0.004 0.000 0.184 219 N C 1.218 176.677 175.510 -0.085 0.000 1.021 219 N CA 0.939 53.936 53.050 -0.089 0.000 0.854 219 N CB 0.217 38.633 38.487 -0.118 0.000 0.994 219 N HN 0.339 nan 8.380 nan 0.000 0.426 220 E N 0.460 120.567 120.200 -0.153 0.000 2.110 220 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 220 E C 2.058 178.609 176.600 -0.081 0.000 0.988 220 E CA 0.959 57.268 56.400 -0.152 0.000 0.804 220 E CB -0.044 29.505 29.700 -0.252 0.000 0.745 220 E HN 0.520 nan 8.360 nan 0.000 0.458 221 Q N 0.306 120.095 119.800 -0.017 0.000 2.079 221 Q HA -0.112 4.225 4.340 -0.004 0.000 0.200 221 Q C 2.377 178.297 176.000 -0.134 0.000 0.974 221 Q CA 0.992 56.777 55.803 -0.030 0.000 0.840 221 Q CB -0.078 28.741 28.738 0.134 0.000 0.898 221 Q HN 0.128 nan 8.270 nan 0.000 0.430 222 V N 0.885 120.794 119.914 -0.008 0.000 2.490 222 V HA -0.264 3.853 4.120 -0.004 0.000 0.250 222 V C 2.012 178.017 176.094 -0.148 0.000 1.061 222 V CA 1.670 63.919 62.300 -0.086 0.000 1.064 222 V CB -0.212 31.648 31.823 0.061 0.000 0.670 222 V HN 0.283 nan 8.190 nan 0.000 0.461 223 R N -0.684 119.750 120.500 -0.109 0.000 2.090 223 R HA -0.162 4.175 4.340 -0.004 0.000 0.228 223 R C 2.372 178.608 176.300 -0.107 0.000 1.110 223 R CA 1.689 57.728 56.100 -0.100 0.000 0.973 223 R CB -0.331 29.923 30.300 -0.076 0.000 0.869 223 R HN 0.614 nan 8.270 nan 0.000 0.440 224 Q N 0.878 120.607 119.800 -0.118 0.000 2.124 224 Q HA -0.160 4.177 4.340 -0.004 0.000 0.202 224 Q C 1.931 177.846 176.000 -0.143 0.000 0.977 224 Q CA 1.427 57.164 55.803 -0.110 0.000 0.850 224 Q CB 0.148 28.826 28.738 -0.101 0.000 0.901 224 Q HN 0.241 nan 8.270 nan 0.000 0.429 225 R N -0.274 120.057 120.500 -0.281 0.000 2.081 225 R HA -0.090 4.248 4.340 -0.004 0.000 0.235 225 R C 2.329 178.516 176.300 -0.188 0.000 1.131 225 R CA 1.210 57.054 56.100 -0.426 0.000 0.960 225 R CB -0.342 29.440 30.300 -0.863 0.000 0.856 225 R HN 0.291 nan 8.270 nan 0.000 0.436 226 A N 1.385 124.099 122.820 -0.176 0.000 1.902 226 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 226 A C 2.044 179.601 177.584 -0.044 0.000 1.181 226 A CA 1.544 53.510 52.037 -0.119 0.000 0.623 226 A CB -0.401 18.527 19.000 -0.120 0.000 0.818 226 A HN 0.245 nan 8.150 nan 0.000 0.443 227 K N -0.155 120.222 120.400 -0.039 0.000 2.063 227 K HA -0.203 4.114 4.320 -0.004 0.000 0.208 227 K C 1.858 178.474 176.600 0.025 0.000 1.048 227 K CA 1.785 58.070 56.287 -0.004 0.000 0.928 227 K CB -0.182 32.307 32.500 -0.019 0.000 0.713 227 K HN 0.634 nan 8.250 nan 0.000 0.442 228 E N -0.202 120.019 120.200 0.034 0.000 2.106 228 E HA -0.163 4.185 4.350 -0.004 0.000 0.192 228 E C 2.146 178.794 176.600 0.080 0.000 0.984 228 E CA 1.166 57.608 56.400 0.070 0.000 0.806 228 E CB -0.013 29.773 29.700 0.143 0.000 0.750 228 E HN 0.402 nan 8.360 nan 0.000 0.458 229 C N 0.194 119.542 119.300 0.081 0.000 2.446 229 C HA -0.065 4.392 4.460 -0.004 0.000 0.277 229 C C 2.931 178.059 174.990 0.231 0.000 1.275 229 C CA 0.656 59.731 59.018 0.095 0.000 1.727 229 C CB -0.675 27.032 27.740 -0.055 0.000 2.010 229 C HN 0.382 nan 8.230 nan 0.000 0.486 230 S N -0.013 115.813 115.700 0.210 0.000 2.382 230 S HA -0.242 4.226 4.470 -0.004 0.000 0.228 230 S C 1.893 176.567 174.600 0.124 0.000 1.027 230 S CA 1.372 59.712 58.200 0.234 0.000 0.991 230 S CB -0.435 62.862 63.200 0.162 0.000 0.823 230 S HN 0.728 nan 8.310 nan 0.000 0.469 231 Q N 0.709 120.564 119.800 0.091 0.000 2.119 231 Q HA -0.056 4.281 4.340 -0.004 0.000 0.201 231 Q C 2.217 178.262 176.000 0.076 0.000 0.972 231 Q CA 1.237 57.080 55.803 0.066 0.000 0.847 231 Q CB -0.291 28.476 28.738 0.048 0.000 0.903 231 Q HN 0.560 nan 8.270 nan 0.000 0.433 232 A N 0.701 123.575 122.820 0.091 0.000 1.902 232 A HA -0.177 4.141 4.320 -0.004 0.000 0.217 232 A C 1.968 179.602 177.584 0.084 0.000 1.181 232 A CA 1.306 53.398 52.037 0.092 0.000 0.623 232 A CB -0.779 18.276 19.000 0.091 0.000 0.818 232 A HN 0.486 nan 8.150 nan 0.000 0.443 233 L N 0.801 122.084 121.223 0.100 0.000 2.012 233 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 233 L C 2.728 179.580 176.870 -0.030 0.000 1.073 233 L CA 2.914 57.760 54.840 0.010 0.000 0.748 233 L CB -0.815 41.165 42.059 -0.131 0.000 0.891 233 L HN 0.499 nan 8.230 nan 0.000 0.431 234 S N -0.824 114.871 115.700 -0.008 0.000 2.382 234 S HA -0.213 4.255 4.470 -0.004 0.000 0.228 234 S C 2.089 176.695 174.600 0.008 0.000 1.027 234 S CA 1.371 59.564 58.200 -0.011 0.000 0.991 234 S CB -0.960 62.245 63.200 0.009 0.000 0.823 234 S HN 0.426 nan 8.310 nan 0.000 0.469 235 L N 1.402 122.649 121.223 0.041 0.000 2.046 235 L HA 0.052 4.390 4.340 -0.004 0.000 0.208 235 L C 2.227 179.108 176.870 0.017 0.000 1.077 235 L CA 1.636 56.509 54.840 0.056 0.000 0.747 235 L CB -0.744 41.378 42.059 0.104 0.000 0.896 235 L HN 0.304 nan 8.230 nan 0.000 0.432 236 I N -0.628 119.950 120.570 0.014 0.000 2.252 236 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 236 I C 2.559 178.653 176.117 -0.038 0.000 1.102 236 I CA 1.275 62.575 61.300 -0.001 0.000 1.385 236 I CB -1.152 36.859 38.000 0.017 0.000 1.064 236 I HN 0.305 nan 8.210 nan 0.000 0.414 237 L N 0.251 121.434 121.223 -0.067 0.000 2.083 237 L HA -0.218 4.120 4.340 -0.004 0.000 0.209 237 L C 2.165 178.958 176.870 -0.127 0.000 1.083 237 L CA 1.190 55.948 54.840 -0.137 0.000 0.752 237 L CB -0.598 41.366 42.059 -0.158 0.000 0.899 237 L HN 0.205 nan 8.230 nan 0.000 0.433 238 D N 0.296 120.662 120.400 -0.056 0.000 2.117 238 D HA -0.118 4.520 4.640 -0.004 0.000 0.198 238 D C 2.286 178.580 176.300 -0.011 0.000 0.982 238 D CA 1.159 55.149 54.000 -0.017 0.000 0.828 238 D CB -0.072 40.729 40.800 0.001 0.000 0.967 238 D HN 0.275 nan 8.370 nan 0.000 0.464 239 I N 0.880 121.431 120.570 -0.031 0.000 2.226 239 I HA -0.266 3.901 4.170 -0.004 0.000 0.245 239 I C 2.061 178.176 176.117 -0.002 0.000 1.100 239 I CA 1.163 62.444 61.300 -0.032 0.000 1.374 239 I CB -0.202 37.775 38.000 -0.039 0.000 1.057 239 I HN -0.077 nan 8.210 nan 0.000 0.413 240 D N 0.322 120.714 120.400 -0.013 0.000 2.190 240 D HA -0.247 4.390 4.640 -0.004 0.000 0.200 240 D C 1.647 178.029 176.300 0.137 0.000 0.992 240 D CA 1.543 55.548 54.000 0.009 0.000 0.854 240 D CB 0.029 40.775 40.800 -0.089 0.000 0.936 240 D HN 0.324 nan 8.370 nan 0.000 0.462 241 H N -1.683 117.374 119.070 -0.023 0.000 2.524 241 H HA 0.448 5.001 4.556 -0.004 0.000 0.299 241 H C 1.253 176.564 175.328 -0.028 0.000 1.074 241 H CA 0.270 56.303 56.048 -0.024 0.000 1.115 241 H CB 0.526 30.275 29.762 -0.021 0.000 1.522 241 H HN 0.235 nan 8.280 nan 0.000 0.543 242 G N 0.563 109.407 108.800 0.074 0.000 2.157 242 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.239 242 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.239 242 G C 0.527 175.422 174.900 -0.007 0.000 0.982 242 G CA 0.013 45.123 45.100 0.015 0.000 0.650 242 G HN 0.424 nan 8.290 nan 0.000 0.527 243 K N 1.640 122.035 120.400 -0.007 0.000 2.472 243 K HA 0.283 4.600 4.320 -0.004 0.000 0.280 243 K C -1.991 174.560 176.600 -0.083 0.000 1.028 243 K CA -0.842 55.423 56.287 -0.037 0.000 1.045 243 K CB 0.500 32.977 32.500 -0.039 0.000 0.902 243 K HN 0.116 nan 8.250 nan 0.000 0.478 244 P HA 0.024 nan 4.420 nan 0.000 0.276 244 P C -1.038 176.133 177.300 -0.216 0.000 1.243 244 P CA -0.335 62.699 63.100 -0.109 0.000 0.768 244 P CB 1.249 32.911 31.700 -0.063 0.000 0.856 245 V N 4.002 123.742 119.914 -0.289 0.000 2.540 245 V HA 0.451 4.568 4.120 -0.004 0.000 0.302 245 V C -0.422 175.470 176.094 -0.338 0.000 1.035 245 V CA -1.012 60.932 62.300 -0.594 0.000 0.873 245 V CB 1.901 33.336 31.823 -0.647 0.000 0.992 245 V HN 0.367 nan 8.190 nan 0.000 0.428 246 K N 5.725 125.995 120.400 -0.216 0.000 2.292 246 K HA 0.377 4.694 4.320 -0.004 0.000 0.270 246 K C 0.032 176.719 176.600 0.145 0.000 1.062 246 K CA -0.132 56.167 56.287 0.020 0.000 0.916 246 K CB 0.438 32.999 32.500 0.102 0.000 1.166 246 K HN 0.733 nan 8.250 nan 0.000 0.458 247 N N 3.439 122.189 118.700 0.084 0.000 2.412 247 N HA -0.040 4.697 4.740 -0.004 0.000 0.258 247 N C 0.485 176.083 175.510 0.145 0.000 1.236 247 N CA 0.497 53.634 53.050 0.146 0.000 0.882 247 N CB 1.165 39.711 38.487 0.098 0.000 1.066 247 N HN 0.695 nan 8.380 nan 0.000 0.465 248 A N 4.697 127.623 122.820 0.176 0.000 2.121 248 A HA 0.037 4.354 4.320 -0.004 0.000 0.218 248 A C 0.927 178.503 177.584 -0.013 0.000 1.154 248 A CA 0.652 52.725 52.037 0.060 0.000 0.679 248 A CB -0.203 18.871 19.000 0.124 0.000 0.795 248 A HN 0.659 nan 8.150 nan 0.000 0.458 249 L N 1.331 122.605 121.223 0.086 0.000 2.312 249 L HA 0.285 4.623 4.340 -0.004 0.000 0.281 249 L C -0.832 176.091 176.870 0.089 0.000 1.070 249 L CA -0.895 54.016 54.840 0.119 0.000 0.805 249 L CB 1.238 43.424 42.059 0.212 0.000 1.174 249 L HN 0.290 nan 8.230 nan 0.000 0.434 250 D N 4.593 125.039 120.400 0.077 0.000 2.441 250 D HA 0.466 5.103 4.640 -0.004 0.000 0.221 250 D C -0.583 175.777 176.300 0.100 0.000 1.156 250 D CA -0.074 53.964 54.000 0.064 0.000 0.896 250 D CB 0.763 41.584 40.800 0.036 0.000 1.028 250 D HN 0.257 nan 8.370 nan 0.000 0.509 251 L N 1.238 122.515 121.223 0.089 0.000 2.350 251 L HA 0.362 4.699 4.340 -0.004 0.000 0.260 251 L C 0.883 177.784 176.870 0.053 0.000 1.015 251 L CA -1.226 53.667 54.840 0.088 0.000 0.821 251 L CB 2.067 44.160 42.059 0.058 0.000 1.370 251 L HN -0.021 nan 8.230 nan 0.000 0.416 252 K N 1.082 121.504 120.400 0.036 0.000 2.591 252 K HA 0.143 4.461 4.320 -0.004 0.000 0.197 252 K C -0.522 176.095 176.600 0.028 0.000 1.026 252 K CA 0.273 56.575 56.287 0.025 0.000 1.127 252 K CB -0.746 31.773 32.500 0.032 0.000 0.871 252 K HN 0.281 nan 8.250 nan 0.000 0.507 253 F N 1.498 121.366 119.950 -0.137 0.000 2.405 253 F HA 0.163 4.688 4.527 -0.004 0.000 0.355 253 F C 0.086 175.818 175.800 -0.114 0.000 1.121 253 F CA -1.570 56.343 58.000 -0.146 0.000 1.112 253 F CB 0.786 39.659 39.000 -0.211 0.000 1.126 253 F HN -0.098 nan 8.300 nan 0.000 0.481 254 D N 6.638 126.776 120.400 -0.437 0.000 2.338 254 D HA 0.062 4.700 4.640 -0.004 0.000 0.255 254 D C 0.968 177.064 176.300 -0.341 0.000 1.237 254 D CA -0.109 53.706 54.000 -0.308 0.000 0.883 254 D CB 0.850 41.479 40.800 -0.286 0.000 1.087 254 D HN 0.520 nan 8.370 nan 0.000 0.485 255 M N 2.560 122.117 119.600 -0.072 0.000 2.549 255 M HA -0.055 4.423 4.480 -0.004 0.000 0.260 255 M C 1.260 177.522 176.300 -0.063 0.000 1.076 255 M CA 0.764 56.078 55.300 0.023 0.000 1.090 255 M CB -0.407 32.217 32.600 0.041 0.000 1.418 255 M HN 0.559 nan 8.290 nan 0.000 0.486 256 E N 0.010 120.140 120.200 -0.116 0.000 2.338 256 E HA -0.176 4.171 4.350 -0.004 0.000 0.197 256 E C 1.739 178.273 176.600 -0.110 0.000 1.007 256 E CA 0.518 56.859 56.400 -0.097 0.000 0.849 256 E CB -0.078 29.565 29.700 -0.094 0.000 0.774 256 E HN 0.622 nan 8.360 nan 0.000 0.506 257 Q N 0.211 119.897 119.800 -0.189 0.000 2.297 257 Q HA -0.123 4.214 4.340 -0.004 0.000 0.208 257 Q C 1.955 177.918 176.000 -0.063 0.000 0.981 257 Q CA 0.796 56.492 55.803 -0.179 0.000 0.876 257 Q CB -0.013 28.500 28.738 -0.374 0.000 0.921 257 Q HN 0.341 nan 8.270 nan 0.000 0.446 258 L N 0.434 121.644 121.223 -0.021 0.000 2.478 258 L HA -0.013 4.325 4.340 -0.004 0.000 0.223 258 L C 0.464 177.348 176.870 0.022 0.000 1.140 258 L CA 0.192 55.051 54.840 0.032 0.000 0.842 258 L CB -0.030 42.060 42.059 0.051 0.000 0.953 258 L HN 0.021 nan 8.230 nan 0.000 0.452 259 K N 1.455 121.856 120.400 0.002 0.000 2.484 259 K HA -0.071 4.246 4.320 -0.004 0.000 0.280 259 K C -0.083 176.533 176.600 0.027 0.000 1.013 259 K CA 0.278 56.575 56.287 0.016 0.000 1.029 259 K CB 0.207 32.705 32.500 -0.003 0.000 0.902 259 K HN 0.108 nan 8.250 nan 0.000 0.481 260 D N 1.509 121.943 120.400 0.057 0.000 2.772 260 D HA -0.147 4.490 4.640 -0.004 0.000 0.233 260 D C -0.153 176.158 176.300 0.018 0.000 1.143 260 D CA 0.942 54.972 54.000 0.051 0.000 0.700 260 D CB -1.036 39.778 40.800 0.023 0.000 1.076 260 D HN 0.433 nan 8.370 nan 0.000 0.430 261 S N -1.032 114.685 115.700 0.029 0.000 2.540 261 S HA 0.160 4.628 4.470 -0.004 0.000 0.222 261 S C 0.722 175.347 174.600 0.041 0.000 1.008 261 S CA -0.314 57.908 58.200 0.037 0.000 0.939 261 S CB 1.187 64.456 63.200 0.114 0.000 0.865 261 S HN 0.244 nan 8.310 nan 0.000 0.499 262 I N 2.250 122.834 120.570 0.024 0.000 2.412 262 I HA 0.341 4.508 4.170 -0.004 0.000 0.296 262 I C -0.235 175.875 176.117 -0.011 0.000 0.987 262 I CA -0.838 60.477 61.300 0.025 0.000 1.180 262 I CB 1.312 39.312 38.000 -0.000 0.000 1.340 262 I HN -0.023 nan 8.210 nan 0.000 0.455 263 D N 6.088 126.485 120.400 -0.005 0.000 2.393 263 D HA 0.159 4.796 4.640 -0.004 0.000 0.232 263 D C 1.100 177.392 176.300 -0.012 0.000 1.192 263 D CA -0.174 53.817 54.000 -0.016 0.000 0.882 263 D CB 0.667 41.454 40.800 -0.021 0.000 1.038 263 D HN 0.402 nan 8.370 nan 0.000 0.499 264 R N 2.124 122.606 120.500 -0.030 0.000 2.235 264 R HA -0.023 4.314 4.340 -0.004 0.000 0.213 264 R C 1.188 177.462 176.300 -0.043 0.000 1.059 264 R CA 0.736 56.802 56.100 -0.057 0.000 0.997 264 R CB 0.383 30.628 30.300 -0.093 0.000 0.884 264 R HN 0.474 nan 8.270 nan 0.000 0.462 265 E N 0.537 120.726 120.200 -0.019 0.000 2.478 265 E HA -0.005 4.342 4.350 -0.004 0.000 0.194 265 E C -0.077 176.528 176.600 0.008 0.000 1.045 265 E CA 0.510 56.904 56.400 -0.010 0.000 0.868 265 E CB 0.378 30.077 29.700 -0.001 0.000 0.885 265 E HN 0.125 nan 8.360 nan 0.000 0.505 266 K N 1.621 122.033 120.400 0.020 0.000 2.533 266 K HA 0.279 4.596 4.320 -0.004 0.000 0.207 266 K C -0.930 175.734 176.600 0.107 0.000 1.052 266 K CA -0.207 56.116 56.287 0.060 0.000 1.030 266 K CB 0.944 33.470 32.500 0.043 0.000 1.522 266 K HN -0.064 nan 8.250 nan 0.000 0.543 267 I N 1.576 122.207 120.570 0.102 0.000 2.465 267 I HA 0.540 4.708 4.170 -0.004 0.000 0.291 267 I C -0.121 176.139 176.117 0.240 0.000 1.014 267 I CA -0.897 60.479 61.300 0.126 0.000 1.093 267 I CB 1.487 39.452 38.000 -0.058 0.000 1.267 267 I HN 0.364 nan 8.210 nan 0.000 0.431 268 A N 5.231 128.251 122.820 0.333 0.000 2.479 268 A HA 0.830 5.147 4.320 -0.004 0.000 0.296 268 A C -1.409 176.376 177.584 0.335 0.000 1.121 268 A CA -0.694 51.545 52.037 0.336 0.000 0.743 268 A CB 2.312 21.463 19.000 0.252 0.000 1.323 268 A HN 0.462 nan 8.150 nan 0.000 0.415 269 V N 2.020 121.988 119.914 0.091 0.000 2.555 269 V HA 0.751 4.868 4.120 -0.004 0.000 0.302 269 V C -1.027 174.956 176.094 -0.184 0.000 1.038 269 V CA -0.562 61.625 62.300 -0.188 0.000 0.887 269 V CB 1.108 32.504 31.823 -0.712 0.000 0.991 269 V HN 0.704 nan 8.190 nan 0.000 0.434 270 I N 5.374 125.807 120.570 -0.229 0.000 2.730 270 I HA 0.908 5.076 4.170 -0.004 0.000 0.298 270 I C 0.231 175.902 176.117 -0.744 0.000 1.089 270 I CA -0.572 60.536 61.300 -0.319 0.000 1.041 270 I CB 2.412 40.362 38.000 -0.082 0.000 1.235 270 I HN 0.811 nan 8.210 nan 0.000 0.423 271 G N 2.142 110.476 108.800 -0.776 0.000 2.632 271 G HA2 0.308 4.265 3.960 -0.004 0.000 0.292 271 G HA3 0.308 4.265 3.960 -0.004 0.000 0.292 271 G C -2.280 172.266 174.900 -0.591 0.000 1.465 271 G CA -0.471 44.001 45.100 -1.047 0.000 0.824 271 G HN 0.704 nan 8.290 nan 0.000 0.509 272 H N 0.743 119.444 119.070 -0.615 0.000 2.466 272 H HA 0.610 5.164 4.556 -0.004 0.000 0.338 272 H C 0.786 176.034 175.328 -0.133 0.000 1.091 272 H CA 0.526 56.375 56.048 -0.331 0.000 1.207 272 H CB 1.804 31.472 29.762 -0.157 0.000 1.466 272 H HN 0.938 nan 8.280 nan 0.000 0.493 273 S N 3.359 118.776 115.700 -0.473 0.000 4.140 273 S HA -0.331 4.136 4.470 -0.004 0.000 0.618 273 S C 1.356 176.068 174.600 0.185 0.000 1.896 273 S CA 1.149 59.219 58.200 -0.217 0.000 4.240 273 S CB -1.721 61.186 63.200 -0.489 0.000 0.208 273 S HN 0.794 nan 8.310 nan 0.000 0.487 274 F N 2.037 122.076 119.950 0.149 0.000 2.154 274 F HA -0.062 4.462 4.527 -0.004 0.000 0.301 274 F C 2.307 178.092 175.800 -0.025 0.000 1.087 274 F CA 1.436 59.573 58.000 0.228 0.000 1.274 274 F CB -0.700 38.434 39.000 0.222 0.000 1.009 274 F HN 0.560 nan 8.300 nan 0.000 0.485 275 G N -0.700 108.132 108.800 0.052 0.000 2.443 275 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.219 275 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.219 275 G C 1.729 176.500 174.900 -0.216 0.000 1.131 275 G CA 0.683 45.661 45.100 -0.202 0.000 0.775 275 G HN 0.517 nan 8.290 nan 0.000 0.547 276 G N 0.979 109.701 108.800 -0.131 0.000 2.403 276 G HA2 0.115 4.072 3.960 -0.004 0.000 0.216 276 G HA3 0.115 4.072 3.960 -0.004 0.000 0.216 276 G C 2.015 176.880 174.900 -0.059 0.000 1.154 276 G CA 1.329 46.353 45.100 -0.127 0.000 0.784 276 G HN 0.560 nan 8.290 nan 0.000 0.538 277 A N 0.502 123.344 122.820 0.036 0.000 1.933 277 A HA -0.025 4.292 4.320 -0.004 0.000 0.218 277 A C 2.510 180.053 177.584 -0.068 0.000 1.175 277 A CA 2.423 54.467 52.037 0.012 0.000 0.628 277 A CB -0.950 18.092 19.000 0.070 0.000 0.814 277 A HN 0.281 nan 8.150 nan 0.000 0.444 278 T N -0.238 114.261 114.554 -0.091 0.000 2.788 278 T HA -0.127 4.220 4.350 -0.004 0.000 0.268 278 T C 1.860 176.413 174.700 -0.245 0.000 1.044 278 T CA 1.446 63.424 62.100 -0.203 0.000 1.139 278 T CB -0.481 68.213 68.868 -0.291 0.000 0.867 278 T HN 0.163 nan 8.240 nan 0.000 0.454 279 V N 1.476 121.230 119.914 -0.266 0.000 2.282 279 V HA -0.213 3.904 4.120 -0.004 0.000 0.249 279 V C 2.356 178.293 176.094 -0.262 0.000 1.057 279 V CA 1.746 63.862 62.300 -0.306 0.000 1.032 279 V CB -0.581 31.060 31.823 -0.302 0.000 0.645 279 V HN 0.508 nan 8.190 nan 0.000 0.447 280 I N -0.694 119.751 120.570 -0.210 0.000 2.252 280 I HA -0.251 3.916 4.170 -0.004 0.000 0.245 280 I C 2.605 178.606 176.117 -0.193 0.000 1.102 280 I CA 1.582 62.767 61.300 -0.191 0.000 1.385 280 I CB -0.367 37.537 38.000 -0.160 0.000 1.064 280 I HN 0.328 nan 8.210 nan 0.000 0.414 281 Q N 0.829 120.516 119.800 -0.189 0.000 2.084 281 Q HA -0.169 4.168 4.340 -0.004 0.000 0.202 281 Q C 2.088 177.994 176.000 -0.155 0.000 0.978 281 Q CA 2.345 58.046 55.803 -0.170 0.000 0.844 281 Q CB -0.320 28.324 28.738 -0.156 0.000 0.898 281 Q HN 0.386 nan 8.270 nan 0.000 0.426 282 T N 0.809 115.245 114.554 -0.197 0.000 2.708 282 T HA -0.111 4.236 4.350 -0.004 0.000 0.266 282 T C 1.699 176.310 174.700 -0.149 0.000 1.037 282 T CA 1.397 63.369 62.100 -0.212 0.000 1.146 282 T CB -0.327 68.291 68.868 -0.416 0.000 0.865 282 T HN 0.234 nan 8.240 nan 0.000 0.435 283 L N 0.957 122.075 121.223 -0.174 0.000 2.079 283 L HA -0.144 4.194 4.340 -0.004 0.000 0.210 283 L C 2.862 179.710 176.870 -0.037 0.000 1.081 283 L CA 1.208 56.002 54.840 -0.076 0.000 0.752 283 L CB -0.631 41.369 42.059 -0.098 0.000 0.896 283 L HN 0.294 nan 8.230 nan 0.000 0.433 284 S N -0.776 114.879 115.700 -0.074 0.000 2.399 284 S HA -0.155 4.313 4.470 -0.004 0.000 0.231 284 S C 1.820 176.402 174.600 -0.030 0.000 1.022 284 S CA 1.197 59.360 58.200 -0.060 0.000 0.983 284 S CB -0.025 63.118 63.200 -0.095 0.000 0.803 284 S HN 0.400 nan 8.310 nan 0.000 0.480 285 E N 0.031 120.218 120.200 -0.022 0.000 2.364 285 E HA 0.135 4.483 4.350 -0.004 0.000 0.196 285 E C -0.221 176.403 176.600 0.040 0.000 0.990 285 E CA 0.258 56.658 56.400 0.001 0.000 0.886 285 E CB 0.172 29.867 29.700 -0.008 0.000 0.866 285 E HN 0.378 nan 8.360 nan 0.000 0.493 286 D N 0.417 120.869 120.400 0.086 0.000 2.402 286 D HA 0.128 4.766 4.640 -0.004 0.000 0.252 286 D C -0.075 176.323 176.300 0.164 0.000 1.294 286 D CA -0.258 53.829 54.000 0.145 0.000 0.948 286 D CB 1.099 42.064 40.800 0.275 0.000 1.202 286 D HN -0.324 nan 8.370 nan 0.000 0.561 287 Q N 1.494 121.340 119.800 0.076 0.000 2.482 287 Q HA 0.150 4.487 4.340 -0.004 0.000 0.209 287 Q C 1.597 177.614 176.000 0.028 0.000 0.961 287 Q CA 0.496 56.334 55.803 0.059 0.000 0.945 287 Q CB 0.161 28.917 28.738 0.029 0.000 1.012 287 Q HN 0.383 nan 8.270 nan 0.000 0.515 288 R N -0.800 119.681 120.500 -0.032 0.000 2.148 288 R HA -0.014 4.323 4.340 -0.004 0.000 0.227 288 R C -0.236 175.951 176.300 -0.189 0.000 1.103 288 R CA 0.385 56.393 56.100 -0.153 0.000 0.983 288 R CB 0.024 30.156 30.300 -0.280 0.000 0.874 288 R HN 0.151 nan 8.270 nan 0.000 0.451 289 F N 0.997 120.949 119.950 0.003 0.000 2.445 289 F HA 0.139 4.663 4.527 -0.004 0.000 0.359 289 F C 1.368 177.174 175.800 0.010 0.000 1.101 289 F CA -0.232 57.774 58.000 0.010 0.000 1.177 289 F CB 0.838 39.836 39.000 -0.004 0.000 1.110 289 F HN -0.308 nan 8.300 nan 0.000 0.522 290 R N 1.937 122.547 120.500 0.184 0.000 2.280 290 R HA 0.173 4.510 4.340 -0.004 0.000 0.195 290 R C -0.083 176.279 176.300 0.104 0.000 0.935 290 R CA 0.307 56.475 56.100 0.113 0.000 1.033 290 R CB -0.750 29.601 30.300 0.084 0.000 0.964 290 R HN 0.715 nan 8.270 nan 0.000 0.489 291 C N -4.117 115.271 119.300 0.146 0.000 3.275 291 C HA 0.863 5.320 4.460 -0.004 0.000 0.340 291 C C -0.196 174.873 174.990 0.131 0.000 1.366 291 C CA -0.911 58.185 59.018 0.130 0.000 1.227 291 C CB 1.540 29.378 27.740 0.163 0.000 1.512 291 C HN 0.307 nan 8.230 nan 0.000 0.461 292 G N 0.190 109.046 108.800 0.093 0.000 2.612 292 G HA2 0.799 4.756 3.960 -0.004 0.000 0.298 292 G HA3 0.799 4.756 3.960 -0.004 0.000 0.298 292 G C -1.701 173.146 174.900 -0.090 0.000 1.336 292 G CA -0.785 44.292 45.100 -0.039 0.000 0.953 292 G HN 1.006 nan 8.290 nan 0.000 0.482 293 I N 1.165 121.638 120.570 -0.162 0.000 2.468 293 I HA 0.498 4.666 4.170 -0.004 0.000 0.285 293 I C 0.145 176.064 176.117 -0.331 0.000 1.039 293 I CA -0.889 60.257 61.300 -0.257 0.000 1.074 293 I CB 2.169 40.079 38.000 -0.151 0.000 1.228 293 I HN 0.575 nan 8.210 nan 0.000 0.436 294 A N 8.023 130.598 122.820 -0.409 0.000 2.249 294 A HA 0.708 5.025 4.320 -0.004 0.000 0.314 294 A C -0.469 176.926 177.584 -0.314 0.000 1.290 294 A CA -0.439 51.402 52.037 -0.327 0.000 0.893 294 A CB 0.321 19.163 19.000 -0.264 0.000 1.165 294 A HN 0.724 nan 8.150 nan 0.000 0.530 295 L N 2.535 123.532 121.223 -0.377 0.000 2.268 295 L HA 0.240 4.577 4.340 -0.004 0.000 0.289 295 L C -0.145 176.418 176.870 -0.513 0.000 1.064 295 L CA -0.481 53.976 54.840 -0.640 0.000 0.824 295 L CB 0.234 41.836 42.059 -0.762 0.000 1.202 295 L HN 0.730 nan 8.230 nan 0.000 0.433 296 D N 2.907 123.084 120.400 -0.371 0.000 2.740 296 D HA -0.177 4.460 4.640 -0.004 0.000 0.231 296 D C 0.452 176.786 176.300 0.058 0.000 1.194 296 D CA 0.896 54.872 54.000 -0.040 0.000 0.673 296 D CB -0.078 40.738 40.800 0.027 0.000 0.995 296 D HN 0.701 nan 8.370 nan 0.000 0.411 297 A N 0.464 123.356 122.820 0.119 0.000 2.531 297 A HA 0.248 4.565 4.320 -0.004 0.000 0.236 297 A C 0.140 177.930 177.584 0.344 0.000 1.062 297 A CA 0.027 52.169 52.037 0.176 0.000 0.760 297 A CB 0.257 19.382 19.000 0.208 0.000 0.995 297 A HN 0.431 nan 8.150 nan 0.000 0.501 298 W N 4.319 125.696 121.300 0.129 0.000 2.283 298 W HA 0.482 5.139 4.660 -0.004 0.000 0.317 298 W C 0.206 176.797 176.519 0.121 0.000 1.042 298 W CA -1.210 56.241 57.345 0.177 0.000 1.348 298 W CB 0.877 30.422 29.460 0.141 0.000 1.216 298 W HN 0.617 nan 8.180 nan 0.000 0.404 299 M N 5.407 124.961 119.600 -0.077 0.000 2.541 299 M HA -0.031 4.446 4.480 -0.004 0.000 0.252 299 M C 1.684 177.804 176.300 -0.301 0.000 1.125 299 M CA 0.243 55.469 55.300 -0.125 0.000 1.091 299 M CB -1.365 31.235 32.600 0.001 0.000 1.420 299 M HN 0.585 nan 8.290 nan 0.000 0.486 300 F N 3.037 122.541 119.950 -0.743 0.000 2.087 300 F HA -0.177 4.346 4.527 -0.005 0.000 0.299 300 F C -0.814 174.628 175.800 -0.595 0.000 1.100 300 F CA 2.131 59.723 58.000 -0.680 0.000 1.226 300 F CB -1.566 36.886 39.000 -0.912 0.000 0.983 300 F HN 0.147 nan 8.300 nan 0.000 0.479 301 P HA -0.097 nan 4.420 nan 0.000 0.225 301 P C -0.055 177.027 177.300 -0.363 0.000 1.148 301 P CA 0.939 63.721 63.100 -0.530 0.000 0.779 301 P CB -0.077 31.445 31.700 -0.296 0.000 0.780 302 L N -0.453 120.586 121.223 -0.307 0.000 2.380 302 L HA 0.286 4.623 4.340 -0.004 0.000 0.273 302 L C 1.310 178.079 176.870 -0.167 0.000 1.138 302 L CA -0.707 54.003 54.840 -0.216 0.000 0.832 302 L CB 0.283 42.207 42.059 -0.225 0.000 1.124 302 L HN -0.025 nan 8.230 nan 0.000 0.454 303 G N 0.852 109.568 108.800 -0.140 0.000 2.527 303 G HA2 0.049 4.006 3.960 -0.004 0.000 0.248 303 G HA3 0.049 4.006 3.960 -0.004 0.000 0.248 303 G C 0.286 175.204 174.900 0.030 0.000 1.231 303 G CA -0.407 44.651 45.100 -0.070 0.000 0.838 303 G HN 0.737 nan 8.290 nan 0.000 0.570 304 D N -0.218 120.237 120.400 0.092 0.000 2.263 304 D HA -0.112 4.525 4.640 -0.004 0.000 0.208 304 D C 2.461 178.881 176.300 0.199 0.000 0.971 304 D CA 1.115 55.243 54.000 0.214 0.000 0.867 304 D CB 0.266 41.116 40.800 0.084 0.000 0.929 304 D HN 0.660 nan 8.370 nan 0.000 0.492 305 E N 0.690 120.926 120.200 0.060 0.000 2.268 305 E HA -0.123 4.224 4.350 -0.004 0.000 0.195 305 E C 2.095 178.689 176.600 -0.010 0.000 0.995 305 E CA 0.870 57.286 56.400 0.028 0.000 0.836 305 E CB -0.666 29.031 29.700 -0.005 0.000 0.763 305 E HN 0.353 nan 8.360 nan 0.000 0.491 306 V N -1.397 118.447 119.914 -0.117 0.000 2.667 306 V HA -0.174 3.943 4.120 -0.004 0.000 0.252 306 V C 2.063 178.022 176.094 -0.225 0.000 1.065 306 V CA 1.001 63.159 62.300 -0.236 0.000 1.083 306 V CB -1.280 30.305 31.823 -0.397 0.000 0.692 306 V HN -0.017 nan 8.190 nan 0.000 0.468 307 Y N 2.818 123.111 120.300 -0.012 0.000 2.256 307 Y HA -0.150 4.399 4.550 -0.002 0.000 0.288 307 Y C 2.974 178.881 175.900 0.011 0.000 1.155 307 Y CA 2.069 60.173 58.100 0.006 0.000 1.203 307 Y CB -0.566 37.898 38.460 0.007 0.000 0.980 307 Y HN 0.552 nan 8.280 nan 0.000 0.530 308 S N -0.502 115.271 115.700 0.122 0.000 2.575 308 S HA 0.098 4.566 4.470 -0.004 0.000 0.215 308 S C 1.243 175.861 174.600 0.031 0.000 0.966 308 S CA -0.204 58.040 58.200 0.074 0.000 0.911 308 S CB -0.057 63.182 63.200 0.064 0.000 0.780 308 S HN 0.385 nan 8.310 nan 0.000 0.514 309 R N 0.570 121.071 120.500 0.003 0.000 2.586 309 R HA 0.446 4.783 4.340 -0.004 0.000 0.336 309 R C -0.772 175.513 176.300 -0.025 0.000 1.060 309 R CA -0.044 56.048 56.100 -0.014 0.000 1.079 309 R CB 0.187 30.469 30.300 -0.029 0.000 1.317 309 R HN 0.422 nan 8.270 nan 0.000 0.568 310 I N 2.561 123.118 120.570 -0.022 0.000 2.412 310 I HA 0.196 4.364 4.170 -0.004 0.000 0.279 310 I C -1.617 174.488 176.117 -0.020 0.000 1.063 310 I CA -2.074 59.207 61.300 -0.032 0.000 1.193 310 I CB 1.665 39.635 38.000 -0.050 0.000 1.370 310 I HN -0.158 nan 8.210 nan 0.000 0.479 311 P HA -0.073 nan 4.420 nan 0.000 0.222 311 P C 0.220 177.507 177.300 -0.021 0.000 1.153 311 P CA 0.890 63.983 63.100 -0.010 0.000 0.798 311 P CB 0.296 31.994 31.700 -0.002 0.000 0.796 312 Q N 0.856 120.641 119.800 -0.024 0.000 2.354 312 Q HA 0.295 4.632 4.340 -0.004 0.000 0.244 312 Q C -2.259 173.699 176.000 -0.071 0.000 0.969 312 Q CA -1.875 53.908 55.803 -0.033 0.000 0.885 312 Q CB -0.929 27.807 28.738 -0.003 0.000 1.241 312 Q HN 0.101 nan 8.270 nan 0.000 0.461 313 P HA 0.039 nan 4.420 nan 0.000 0.266 313 P C -1.374 175.931 177.300 0.009 0.000 1.195 313 P CA -0.101 62.892 63.100 -0.179 0.000 0.768 313 P CB 0.458 31.741 31.700 -0.695 0.000 0.838 314 L N 4.171 125.406 121.223 0.019 0.000 2.464 314 L HA 0.658 4.995 4.340 -0.004 0.000 0.266 314 L C -1.897 174.768 176.870 -0.343 0.000 0.965 314 L CA -0.690 54.041 54.840 -0.183 0.000 0.833 314 L CB 1.459 43.323 42.059 -0.326 0.000 1.296 314 L HN 0.119 nan 8.230 nan 0.000 0.405 315 F N 5.163 124.608 119.950 -0.841 0.000 2.467 315 F HA 0.605 5.129 4.527 -0.005 0.000 0.336 315 F C -1.447 173.963 175.800 -0.650 0.000 1.123 315 F CA -1.630 55.835 58.000 -0.892 0.000 0.964 315 F CB 1.254 39.332 39.000 -1.537 0.000 1.136 315 F HN 0.296 nan 8.300 nan 0.000 0.447 316 F N 6.647 126.549 119.950 -0.081 0.000 2.385 316 F HA 0.453 4.978 4.527 -0.003 0.000 0.360 316 F C 0.071 175.632 175.800 -0.398 0.000 1.122 316 F CA -0.625 57.258 58.000 -0.195 0.000 1.090 316 F CB 0.958 39.953 39.000 -0.007 0.000 1.150 316 F HN 0.140 nan 8.300 nan 0.000 0.472 317 I N 4.513 124.872 120.570 -0.352 0.000 2.354 317 I HA 0.287 4.455 4.170 -0.004 0.000 0.286 317 I C -0.661 175.427 176.117 -0.049 0.000 1.007 317 I CA -0.517 60.602 61.300 -0.302 0.000 1.167 317 I CB 1.052 38.808 38.000 -0.407 0.000 1.320 317 I HN 0.514 nan 8.210 nan 0.000 0.458 318 N N 3.565 122.331 118.700 0.110 0.000 2.443 318 N HA 0.387 5.124 4.740 -0.004 0.000 0.293 318 N C -0.184 175.526 175.510 0.333 0.000 1.159 318 N CA -0.440 52.737 53.050 0.211 0.000 0.904 318 N CB 2.036 40.625 38.487 0.171 0.000 1.214 318 N HN 0.575 nan 8.380 nan 0.000 0.513 319 S N -1.142 114.811 115.700 0.422 0.000 2.610 319 S HA 0.197 4.664 4.470 -0.004 0.000 0.273 319 S C 0.961 175.660 174.600 0.165 0.000 1.274 319 S CA -0.546 57.823 58.200 0.282 0.000 1.023 319 S CB 1.823 65.224 63.200 0.335 0.000 0.962 319 S HN 0.658 nan 8.310 nan 0.000 0.523 320 E N 0.452 120.628 120.200 -0.039 0.000 2.106 320 E HA -0.130 4.217 4.350 -0.004 0.000 0.192 320 E C 0.375 177.043 176.600 0.114 0.000 0.984 320 E CA 1.150 57.504 56.400 -0.077 0.000 0.806 320 E CB -0.098 29.376 29.700 -0.377 0.000 0.750 320 E HN 0.856 nan 8.360 nan 0.000 0.458 321 Y N -1.515 118.881 120.300 0.159 0.000 2.457 321 Y HA 0.104 4.651 4.550 -0.005 0.000 0.263 321 Y C 1.209 177.223 175.900 0.190 0.000 1.164 321 Y CA -0.330 57.851 58.100 0.134 0.000 1.274 321 Y CB -0.163 38.352 38.460 0.092 0.000 1.097 321 Y HN 0.150 nan 8.280 nan 0.000 0.523 322 F N 0.287 120.381 119.950 0.239 0.000 2.374 322 F HA 0.188 4.712 4.527 -0.003 0.000 0.291 322 F C 1.052 176.987 175.800 0.225 0.000 1.084 322 F CA 0.301 58.412 58.000 0.185 0.000 1.413 322 F CB 0.126 39.239 39.000 0.188 0.000 1.099 322 F HN -0.228 nan 8.300 nan 0.000 0.534 323 Q N 1.101 120.990 119.800 0.149 0.000 2.368 323 Q HA 0.219 4.557 4.340 -0.004 0.000 0.237 323 Q C -1.264 174.761 176.000 0.042 0.000 0.987 323 Q CA -0.035 55.758 55.803 -0.017 0.000 0.896 323 Q CB 1.159 29.929 28.738 0.054 0.000 1.241 323 Q HN 0.518 nan 8.270 nan 0.000 0.485 324 Y N -3.113 117.090 120.300 -0.161 0.000 2.581 324 Y HA 0.370 4.916 4.550 -0.006 0.000 0.337 324 Y C -2.400 173.448 175.900 -0.086 0.000 1.108 324 Y CA -2.504 55.521 58.100 -0.125 0.000 1.033 324 Y CB 0.692 39.051 38.460 -0.168 0.000 1.318 324 Y HN 0.279 nan 8.280 nan 0.000 0.459 325 P HA -0.219 nan 4.420 nan 0.000 0.216 325 P C 1.454 178.709 177.300 -0.075 0.000 1.153 325 P CA 3.103 66.180 63.100 -0.039 0.000 0.858 325 P CB -0.031 31.670 31.700 0.002 0.000 0.789 326 A N -0.926 121.909 122.820 0.025 0.000 2.070 326 A HA -0.217 4.100 4.320 -0.004 0.000 0.220 326 A C 2.270 179.775 177.584 -0.132 0.000 1.159 326 A CA 1.582 53.627 52.037 0.013 0.000 0.656 326 A CB -1.391 17.712 19.000 0.172 0.000 0.800 326 A HN 0.221 nan 8.150 nan 0.000 0.453 327 N N -0.333 118.100 118.700 -0.445 0.000 2.220 327 N HA -0.055 4.682 4.740 -0.004 0.000 0.182 327 N C 1.571 176.896 175.510 -0.308 0.000 1.023 327 N CA 0.917 53.681 53.050 -0.477 0.000 0.856 327 N CB -0.025 37.838 38.487 -1.040 0.000 0.997 327 N HN 0.293 nan 8.380 nan 0.000 0.429 328 I N 1.655 122.038 120.570 -0.312 0.000 2.286 328 I HA -0.201 3.966 4.170 -0.004 0.000 0.248 328 I C 2.409 178.395 176.117 -0.218 0.000 1.115 328 I CA 0.629 61.783 61.300 -0.244 0.000 1.392 328 I CB -0.842 37.040 38.000 -0.198 0.000 1.065 328 I HN 0.203 nan 8.210 nan 0.000 0.418 329 I N 1.203 121.663 120.570 -0.184 0.000 2.361 329 I HA -0.262 3.905 4.170 -0.004 0.000 0.251 329 I C 2.404 178.407 176.117 -0.190 0.000 1.133 329 I CA 1.618 62.818 61.300 -0.168 0.000 1.413 329 I CB -0.333 37.586 38.000 -0.134 0.000 1.073 329 I HN 0.053 nan 8.210 nan 0.000 0.424 330 K N -0.198 120.092 120.400 -0.184 0.000 2.148 330 K HA -0.085 4.232 4.320 -0.004 0.000 0.204 330 K C 2.052 178.615 176.600 -0.063 0.000 1.050 330 K CA 1.518 57.694 56.287 -0.185 0.000 0.942 330 K CB -0.387 32.074 32.500 -0.066 0.000 0.724 330 K HN 0.416 nan 8.250 nan 0.000 0.446 331 M N 0.762 120.272 119.600 -0.149 0.000 2.117 331 M HA -0.148 4.330 4.480 -0.004 0.000 0.262 331 M C 2.021 178.268 176.300 -0.088 0.000 1.065 331 M CA 1.600 56.715 55.300 -0.310 0.000 1.114 331 M CB -0.309 31.769 32.600 -0.870 0.000 1.361 331 M HN 0.022 nan 8.290 nan 0.000 0.408 332 K N 0.280 120.592 120.400 -0.146 0.000 2.147 332 K HA -0.143 4.174 4.320 -0.004 0.000 0.205 332 K C 1.924 178.545 176.600 0.034 0.000 1.049 332 K CA 0.997 57.209 56.287 -0.125 0.000 0.936 332 K CB -0.141 32.218 32.500 -0.234 0.000 0.722 332 K HN 0.234 nan 8.250 nan 0.000 0.446 333 K N 0.460 120.838 120.400 -0.038 0.000 2.360 333 K HA -0.121 4.196 4.320 -0.004 0.000 0.201 333 K C 1.565 178.263 176.600 0.162 0.000 1.046 333 K CA 0.876 57.129 56.287 -0.056 0.000 0.945 333 K CB -0.001 32.252 32.500 -0.412 0.000 0.750 333 K HN 0.185 nan 8.250 nan 0.000 0.464 334 C N 0.145 119.639 119.300 0.323 0.000 2.481 334 C HA 0.060 4.517 4.460 -0.004 0.000 0.275 334 C C 0.604 175.750 174.990 0.259 0.000 1.419 334 C CA -0.586 58.643 59.018 0.352 0.000 1.773 334 C CB -0.889 27.108 27.740 0.429 0.000 1.862 334 C HN 0.245 nan 8.230 nan 0.000 0.530 335 Y N 1.195 121.566 120.300 0.118 0.000 2.346 335 Y HA 0.422 4.969 4.550 -0.004 0.000 0.330 335 Y C 0.680 176.621 175.900 0.069 0.000 1.178 335 Y CA 0.646 58.804 58.100 0.096 0.000 1.331 335 Y CB 0.592 39.093 38.460 0.068 0.000 1.253 335 Y HN 0.067 nan 8.280 nan 0.000 0.529 336 S N 2.600 118.395 115.700 0.159 0.000 2.543 336 S HA 0.365 4.832 4.470 -0.004 0.000 0.274 336 S C -2.397 172.254 174.600 0.085 0.000 1.149 336 S CA -1.305 56.961 58.200 0.110 0.000 0.866 336 S CB 1.411 64.656 63.200 0.075 0.000 1.111 336 S HN 0.291 nan 8.310 nan 0.000 0.457 337 P HA 0.003 nan 4.420 nan 0.000 0.225 337 P C 0.578 177.904 177.300 0.044 0.000 1.148 337 P CA 0.805 63.943 63.100 0.064 0.000 0.779 337 P CB -0.090 31.642 31.700 0.054 0.000 0.780 338 D N -1.311 119.111 120.400 0.037 0.000 2.339 338 D HA 0.016 4.653 4.640 -0.004 0.000 0.217 338 D C 0.254 176.563 176.300 0.015 0.000 1.050 338 D CA 0.318 54.333 54.000 0.025 0.000 0.856 338 D CB 0.145 40.959 40.800 0.023 0.000 0.922 338 D HN 0.143 nan 8.370 nan 0.000 0.518 339 K N 0.044 120.449 120.400 0.009 0.000 2.435 339 K HA 0.325 4.642 4.320 -0.004 0.000 0.251 339 K C -1.017 175.560 176.600 -0.038 0.000 0.954 339 K CA -0.904 55.372 56.287 -0.017 0.000 0.820 339 K CB 2.292 34.778 32.500 -0.024 0.000 1.292 339 K HN -0.218 nan 8.250 nan 0.000 0.436 340 E N 2.174 122.338 120.200 -0.060 0.000 2.130 340 E HA 0.196 4.543 4.350 -0.004 0.000 0.284 340 E C -1.278 175.261 176.600 -0.103 0.000 1.018 340 E CA -0.302 56.063 56.400 -0.059 0.000 0.817 340 E CB 0.624 30.276 29.700 -0.079 0.000 1.078 340 E HN 0.269 nan 8.360 nan 0.000 0.396 341 R N 3.422 123.820 120.500 -0.170 0.000 2.532 341 R HA 0.512 4.850 4.340 -0.004 0.000 0.297 341 R C -0.904 175.333 176.300 -0.106 0.000 0.984 341 R CA -0.813 55.104 56.100 -0.305 0.000 0.884 341 R CB 1.417 31.155 30.300 -0.937 0.000 1.182 341 R HN 0.282 nan 8.270 nan 0.000 0.442 342 K N 2.425 122.888 120.400 0.105 0.000 2.385 342 K HA 0.556 4.874 4.320 -0.004 0.000 0.248 342 K C -1.018 175.911 176.600 0.548 0.000 0.955 342 K CA -0.674 55.776 56.287 0.272 0.000 0.816 342 K CB 2.645 35.172 32.500 0.045 0.000 1.250 342 K HN 0.567 nan 8.250 nan 0.000 0.434 343 M N 3.367 123.282 119.600 0.525 0.000 2.378 343 M HA 0.523 5.000 4.480 -0.004 0.000 0.289 343 M C -1.577 174.938 176.300 0.359 0.000 1.136 343 M CA -0.764 54.819 55.300 0.472 0.000 0.917 343 M CB 1.770 34.598 32.600 0.379 0.000 1.669 343 M HN 0.707 nan 8.290 nan 0.000 0.461 344 I N -0.258 120.478 120.570 0.276 0.000 2.969 344 I HA 0.764 4.931 4.170 -0.004 0.000 0.307 344 I C -1.274 174.913 176.117 0.117 0.000 1.149 344 I CA -0.578 60.839 61.300 0.196 0.000 1.008 344 I CB 2.748 40.888 38.000 0.232 0.000 1.232 344 I HN 0.524 nan 8.210 nan 0.000 0.435 345 T N 4.590 119.203 114.554 0.098 0.000 2.848 345 T HA 0.575 4.922 4.350 -0.004 0.000 0.285 345 T C -0.261 174.468 174.700 0.049 0.000 0.995 345 T CA -0.321 61.827 62.100 0.080 0.000 0.970 345 T CB 1.536 70.445 68.868 0.067 0.000 0.976 345 T HN 0.401 nan 8.240 nan 0.000 0.441 346 I N 3.251 123.839 120.570 0.032 0.000 2.352 346 I HA 0.281 4.448 4.170 -0.004 0.000 0.290 346 I C 0.981 177.044 176.117 -0.090 0.000 1.036 346 I CA -0.600 60.682 61.300 -0.031 0.000 1.336 346 I CB 0.607 38.563 38.000 -0.074 0.000 1.407 346 I HN 0.334 nan 8.210 nan 0.000 0.497 347 R N 4.423 124.875 120.500 -0.079 0.000 2.570 347 R HA 0.188 4.525 4.340 -0.004 0.000 0.277 347 R C 1.133 177.319 176.300 -0.189 0.000 1.039 347 R CA 0.805 56.836 56.100 -0.114 0.000 1.065 347 R CB 0.380 30.655 30.300 -0.042 0.000 0.964 347 R HN 1.030 nan 8.270 nan 0.000 0.428 348 G N 1.543 110.123 108.800 -0.367 0.000 2.162 348 G HA2 -0.317 3.641 3.960 -0.004 0.000 0.260 348 G HA3 -0.317 3.641 3.960 -0.004 0.000 0.260 348 G C 0.064 174.713 174.900 -0.418 0.000 0.976 348 G CA 0.503 45.378 45.100 -0.375 0.000 0.655 348 G HN 0.696 nan 8.290 nan 0.000 0.533 349 S N -0.904 114.513 115.700 -0.470 0.000 2.654 349 S HA 0.862 5.330 4.470 -0.004 0.000 0.283 349 S C 0.348 174.833 174.600 -0.192 0.000 1.180 349 S CA -0.104 57.928 58.200 -0.279 0.000 1.021 349 S CB 2.686 65.729 63.200 -0.263 0.000 1.018 349 S HN 1.750 nan 8.310 nan 0.000 0.532 350 V N -0.940 118.961 119.914 -0.022 0.000 3.096 350 V HA 0.520 4.638 4.120 -0.004 0.000 0.319 350 V C 1.311 177.517 176.094 0.187 0.000 1.103 350 V CA -0.637 61.755 62.300 0.152 0.000 1.016 350 V CB 0.639 32.548 31.823 0.143 0.000 1.090 350 V HN 1.032 nan 8.190 nan 0.000 0.449 351 H N 0.566 119.746 119.070 0.183 0.000 2.387 351 H HA -0.080 4.473 4.556 -0.004 0.000 0.299 351 H C 1.935 177.406 175.328 0.238 0.000 1.099 351 H CA 2.621 58.777 56.048 0.181 0.000 1.315 351 H CB 0.198 29.963 29.762 0.006 0.000 1.380 351 H HN 0.708 nan 8.280 nan 0.000 0.513 352 Q N -0.019 119.857 119.800 0.127 0.000 2.472 352 Q HA -0.038 4.299 4.340 -0.004 0.000 0.208 352 Q C 1.499 177.398 176.000 -0.167 0.000 0.958 352 Q CA 0.488 56.284 55.803 -0.011 0.000 0.932 352 Q CB -0.221 28.524 28.738 0.012 0.000 1.007 352 Q HN 0.628 nan 8.270 nan 0.000 0.508 353 N N -0.354 118.197 118.700 -0.250 0.000 2.364 353 N HA -0.114 4.623 4.740 -0.004 0.000 0.183 353 N C 0.748 175.920 175.510 -0.563 0.000 1.022 353 N CA 0.806 53.578 53.050 -0.463 0.000 0.883 353 N CB -0.046 38.110 38.487 -0.552 0.000 0.965 353 N HN 0.157 nan 8.380 nan 0.000 0.438 354 F N 0.123 119.886 119.950 -0.311 0.000 2.743 354 F HA 0.303 4.827 4.527 -0.004 0.000 0.297 354 F C 1.163 176.781 175.800 -0.304 0.000 1.131 354 F CA -0.194 57.611 58.000 -0.324 0.000 1.426 354 F CB -0.024 38.672 39.000 -0.508 0.000 1.116 354 F HN -0.080 nan 8.300 nan 0.000 0.583 355 A N -0.431 122.234 122.820 -0.259 0.000 2.313 355 A HA 0.418 4.735 4.320 -0.004 0.000 0.323 355 A C 0.563 177.997 177.584 -0.250 0.000 1.133 355 A CA -0.547 51.243 52.037 -0.411 0.000 0.847 355 A CB 0.485 19.186 19.000 -0.498 0.000 1.308 355 A HN 0.025 nan 8.150 nan 0.000 0.475 356 D N -0.094 120.187 120.400 -0.199 0.000 2.348 356 D HA -0.017 4.620 4.640 -0.004 0.000 0.216 356 D C 0.890 177.131 176.300 -0.098 0.000 0.970 356 D CA 1.062 55.034 54.000 -0.047 0.000 0.889 356 D CB -0.169 40.643 40.800 0.020 0.000 0.912 356 D HN 0.517 nan 8.370 nan 0.000 0.524 357 F N 0.565 120.495 119.950 -0.034 0.000 2.546 357 F HA -0.084 4.440 4.527 -0.004 0.000 0.298 357 F C 2.466 178.160 175.800 -0.176 0.000 1.120 357 F CA 0.669 58.640 58.000 -0.049 0.000 1.456 357 F CB -0.236 38.738 39.000 -0.042 0.000 1.088 357 F HN -0.108 nan 8.300 nan 0.000 0.572 358 T N -0.956 113.485 114.554 -0.189 0.000 2.977 358 T HA -0.180 4.168 4.350 -0.004 0.000 0.271 358 T C 1.298 175.667 174.700 -0.551 0.000 1.105 358 T CA 1.286 63.137 62.100 -0.416 0.000 1.116 358 T CB -0.388 68.093 68.868 -0.644 0.000 0.878 358 T HN 0.161 nan 8.240 nan 0.000 0.509 359 F N -0.120 119.738 119.950 -0.154 0.000 2.695 359 F HA 0.541 5.065 4.527 -0.004 0.000 0.303 359 F C 1.939 177.629 175.800 -0.183 0.000 1.091 359 F CA -0.352 57.534 58.000 -0.190 0.000 1.300 359 F CB -0.190 38.635 39.000 -0.291 0.000 1.071 359 F HN 0.133 nan 8.300 nan 0.000 0.578 360 A N -0.453 122.351 122.820 -0.028 0.000 2.123 360 A HA 0.175 4.492 4.320 -0.004 0.000 0.214 360 A C 1.243 178.971 177.584 0.240 0.000 1.152 360 A CA 1.304 53.350 52.037 0.015 0.000 0.728 360 A CB -0.565 18.364 19.000 -0.118 0.000 0.814 360 A HN 0.274 nan 8.150 nan 0.000 0.464 361 T N -4.798 109.861 114.554 0.175 0.000 2.838 361 T HA 0.611 4.959 4.350 -0.004 0.000 0.292 361 T C 0.422 175.188 174.700 0.109 0.000 1.113 361 T CA -0.127 62.086 62.100 0.188 0.000 1.008 361 T CB 1.091 70.082 68.868 0.204 0.000 1.259 361 T HN 0.547 nan 8.240 nan 0.000 0.520 362 G N -0.192 108.665 108.800 0.095 0.000 2.621 362 G HA2 0.345 4.302 3.960 -0.004 0.000 0.271 362 G HA3 0.345 4.302 3.960 -0.004 0.000 0.271 362 G C 0.595 175.530 174.900 0.060 0.000 1.236 362 G CA -0.562 44.577 45.100 0.065 0.000 0.958 362 G HN 0.942 nan 8.290 nan 0.000 0.512 363 K N -0.773 119.655 120.400 0.045 0.000 2.032 363 K HA -0.109 4.209 4.320 -0.004 0.000 0.209 363 K C 2.456 179.093 176.600 0.060 0.000 1.048 363 K CA 1.219 57.532 56.287 0.044 0.000 0.927 363 K CB -0.227 32.286 32.500 0.022 0.000 0.712 363 K HN 0.400 nan 8.250 nan 0.000 0.441 364 I N 0.977 121.575 120.570 0.046 0.000 2.233 364 I HA -0.241 3.926 4.170 -0.004 0.000 0.243 364 I C 2.093 178.260 176.117 0.083 0.000 1.093 364 I CA 0.891 62.222 61.300 0.051 0.000 1.380 364 I CB -0.190 37.826 38.000 0.027 0.000 1.067 364 I HN 0.163 nan 8.210 nan 0.000 0.413 365 I N 0.570 121.185 120.570 0.074 0.000 2.226 365 I HA -0.232 3.935 4.170 -0.004 0.000 0.245 365 I C 2.554 178.725 176.117 0.091 0.000 1.100 365 I CA 1.833 63.182 61.300 0.080 0.000 1.374 365 I CB -1.658 36.392 38.000 0.083 0.000 1.057 365 I HN 0.327 nan 8.210 nan 0.000 0.413 366 G N -0.543 108.313 108.800 0.094 0.000 2.422 366 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.218 366 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.218 366 G C 1.584 176.532 174.900 0.081 0.000 1.146 366 G CA 1.047 46.194 45.100 0.079 0.000 0.769 366 G HN 0.426 nan 8.290 nan 0.000 0.547 367 H N 0.235 119.316 119.070 0.018 0.000 2.357 367 H HA 0.101 4.654 4.556 -0.004 0.000 0.301 367 H C 2.680 178.019 175.328 0.019 0.000 1.082 367 H CA 1.604 57.663 56.048 0.019 0.000 1.342 367 H CB -0.062 29.711 29.762 0.018 0.000 1.389 367 H HN 0.300 nan 8.280 nan 0.000 0.511 368 M N -0.267 119.415 119.600 0.137 0.000 2.296 368 M HA -0.097 4.381 4.480 -0.004 0.000 0.265 368 M C 1.508 177.820 176.300 0.020 0.000 1.064 368 M CA 1.164 56.507 55.300 0.073 0.000 1.109 368 M CB 0.084 32.727 32.600 0.072 0.000 1.396 368 M HN 0.272 nan 8.290 nan 0.000 0.430 369 L N -0.062 121.174 121.223 0.021 0.000 2.591 369 L HA 0.070 4.407 4.340 -0.004 0.000 0.228 369 L C 0.524 177.384 176.870 -0.018 0.000 1.133 369 L CA 0.068 54.911 54.840 0.006 0.000 0.880 369 L CB -0.257 41.819 42.059 0.029 0.000 1.033 369 L HN 0.325 nan 8.230 nan 0.000 0.450 370 K N -0.366 120.006 120.400 -0.047 0.000 3.230 370 K HA -0.197 4.120 4.320 -0.004 0.000 0.285 370 K C 0.814 177.398 176.600 -0.026 0.000 1.196 370 K CA 0.353 56.602 56.287 -0.063 0.000 0.838 370 K CB -1.804 30.677 32.500 -0.031 0.000 1.262 370 K HN 0.346 nan 8.250 nan 0.000 0.492 371 L N -0.432 120.777 121.223 -0.023 0.000 2.446 371 L HA 0.071 4.408 4.340 -0.004 0.000 0.219 371 L C 0.761 177.589 176.870 -0.069 0.000 1.116 371 L CA 0.666 55.492 54.840 -0.023 0.000 0.844 371 L CB 0.034 42.100 42.059 0.013 0.000 0.970 371 L HN 0.115 nan 8.230 nan 0.000 0.457 372 K N -0.553 119.813 120.400 -0.056 0.000 2.385 372 K HA 0.576 4.894 4.320 -0.004 0.000 0.248 372 K C -0.107 176.478 176.600 -0.025 0.000 0.955 372 K CA -0.532 55.724 56.287 -0.052 0.000 0.816 372 K CB 2.391 34.896 32.500 0.009 0.000 1.250 372 K HN -0.069 nan 8.250 nan 0.000 0.434 373 G N -0.068 108.744 108.800 0.020 0.000 2.857 373 G HA2 0.081 4.038 3.960 -0.004 0.000 0.217 373 G HA3 0.081 4.038 3.960 -0.004 0.000 0.217 373 G C -0.061 175.007 174.900 0.279 0.000 1.357 373 G CA -0.277 44.893 45.100 0.117 0.000 1.033 373 G HN 0.546 nan 8.290 nan 0.000 0.571 374 D N -0.740 119.850 120.400 0.316 0.000 2.183 374 D HA -0.025 4.612 4.640 -0.004 0.000 0.203 374 D C 1.214 177.575 176.300 0.101 0.000 0.969 374 D CA 0.313 54.461 54.000 0.246 0.000 0.842 374 D CB 0.231 41.191 40.800 0.267 0.000 0.957 374 D HN 0.169 nan 8.370 nan 0.000 0.484 375 I N 1.219 121.815 120.570 0.042 0.000 2.720 375 I HA -0.039 4.129 4.170 -0.004 0.000 0.287 375 I C 0.173 176.279 176.117 -0.018 0.000 1.090 375 I CA -0.491 60.803 61.300 -0.010 0.000 1.384 375 I CB 0.991 38.954 38.000 -0.062 0.000 1.420 375 I HN -0.214 nan 8.210 nan 0.000 0.575 376 D N 3.837 124.226 120.400 -0.019 0.000 2.455 376 D HA -0.006 4.632 4.640 -0.004 0.000 0.241 376 D C 0.878 177.149 176.300 -0.048 0.000 1.138 376 D CA 0.313 54.302 54.000 -0.018 0.000 0.877 376 D CB 1.177 41.975 40.800 -0.002 0.000 1.187 376 D HN 0.525 nan 8.370 nan 0.000 0.451 377 S N 2.810 118.467 115.700 -0.072 0.000 2.399 377 S HA -0.149 4.319 4.470 -0.004 0.000 0.231 377 S C 1.588 176.205 174.600 0.028 0.000 1.022 377 S CA 0.577 58.675 58.200 -0.169 0.000 0.983 377 S CB -0.196 62.730 63.200 -0.455 0.000 0.803 377 S HN 0.575 nan 8.310 nan 0.000 0.480 378 N N 0.989 119.782 118.700 0.156 0.000 2.216 378 N HA -0.028 4.709 4.740 -0.004 0.000 0.183 378 N C 1.758 177.285 175.510 0.029 0.000 1.017 378 N CA 0.946 54.086 53.050 0.150 0.000 0.861 378 N CB -0.228 38.305 38.487 0.076 0.000 0.986 378 N HN 0.203 nan 8.380 nan 0.000 0.428 379 V N 1.984 121.896 119.914 -0.003 0.000 2.287 379 V HA -0.229 3.888 4.120 -0.004 0.000 0.248 379 V C 2.530 178.585 176.094 -0.065 0.000 1.053 379 V CA 1.940 64.220 62.300 -0.032 0.000 1.027 379 V CB -0.879 30.928 31.823 -0.027 0.000 0.646 379 V HN 0.273 nan 8.190 nan 0.000 0.447 380 A N -0.356 122.408 122.820 -0.094 0.000 1.877 380 A HA -0.210 4.108 4.320 -0.004 0.000 0.216 380 A C 2.151 179.636 177.584 -0.165 0.000 1.186 380 A CA 2.133 54.075 52.037 -0.159 0.000 0.620 380 A CB -0.571 18.281 19.000 -0.246 0.000 0.822 380 A HN 0.446 nan 8.150 nan 0.000 0.443 381 I N 0.192 120.695 120.570 -0.112 0.000 2.439 381 I HA -0.157 4.010 4.170 -0.004 0.000 0.251 381 I C 1.844 177.906 176.117 -0.091 0.000 1.139 381 I CA 1.792 63.045 61.300 -0.078 0.000 1.438 381 I CB -0.278 37.760 38.000 0.063 0.000 1.085 381 I HN 0.457 nan 8.210 nan 0.000 0.427 382 D N -0.156 120.186 120.400 -0.096 0.000 2.117 382 D HA -0.202 4.435 4.640 -0.004 0.000 0.197 382 D C 2.209 178.392 176.300 -0.196 0.000 0.987 382 D CA 1.530 55.439 54.000 -0.151 0.000 0.829 382 D CB -0.083 40.646 40.800 -0.118 0.000 0.961 382 D HN 0.366 nan 8.370 nan 0.000 0.460 383 L N -0.283 120.856 121.223 -0.139 0.000 2.017 383 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 383 L C 2.634 179.445 176.870 -0.099 0.000 1.073 383 L CA 1.205 55.975 54.840 -0.118 0.000 0.745 383 L CB -0.702 41.318 42.059 -0.064 0.000 0.894 383 L HN 0.065 nan 8.230 nan 0.000 0.432 384 S N -0.026 115.629 115.700 -0.076 0.000 2.368 384 S HA -0.172 4.295 4.470 -0.004 0.000 0.225 384 S C 1.878 176.439 174.600 -0.065 0.000 1.030 384 S CA 1.612 59.801 58.200 -0.017 0.000 0.999 384 S CB -0.213 63.038 63.200 0.084 0.000 0.844 384 S HN 0.426 nan 8.310 nan 0.000 0.459 385 N N 1.118 119.737 118.700 -0.135 0.000 2.142 385 N HA 0.009 4.746 4.740 -0.004 0.000 0.186 385 N C 1.707 177.016 175.510 -0.335 0.000 1.023 385 N CA 1.015 53.939 53.050 -0.210 0.000 0.852 385 N CB -0.282 38.069 38.487 -0.226 0.000 0.998 385 N HN 0.493 nan 8.380 nan 0.000 0.424 386 K N 0.677 120.801 120.400 -0.460 0.000 2.062 386 K HA 0.091 4.408 4.320 -0.004 0.000 0.205 386 K C 2.046 178.521 176.600 -0.208 0.000 1.051 386 K CA 1.048 56.884 56.287 -0.752 0.000 0.941 386 K CB -0.084 31.686 32.500 -1.216 0.000 0.719 386 K HN 0.091 nan 8.250 nan 0.000 0.440 387 A N 1.032 123.836 122.820 -0.027 0.000 1.933 387 A HA -0.155 4.162 4.320 -0.004 0.000 0.218 387 A C 2.193 180.002 177.584 0.375 0.000 1.175 387 A CA 1.807 53.998 52.037 0.257 0.000 0.628 387 A CB -0.517 18.685 19.000 0.337 0.000 0.814 387 A HN 0.159 nan 8.150 nan 0.000 0.444 388 S N -0.119 115.706 115.700 0.208 0.000 2.356 388 S HA -0.106 4.362 4.470 -0.004 0.000 0.223 388 S C 1.834 176.540 174.600 0.177 0.000 1.032 388 S CA 1.478 59.807 58.200 0.215 0.000 1.005 388 S CB -0.473 62.736 63.200 0.015 0.000 0.867 388 S HN 0.515 nan 8.310 nan 0.000 0.449 389 L N 1.137 122.356 121.223 -0.007 0.000 2.042 389 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 389 L C 2.782 179.835 176.870 0.305 0.000 1.076 389 L CA 1.294 56.099 54.840 -0.059 0.000 0.749 389 L CB -0.691 41.049 42.059 -0.533 0.000 0.893 389 L HN 0.323 nan 8.230 nan 0.000 0.432 390 A N -0.394 122.653 122.820 0.379 0.000 1.902 390 A HA -0.266 4.051 4.320 -0.004 0.000 0.217 390 A C 2.182 179.936 177.584 0.283 0.000 1.181 390 A CA 1.584 53.853 52.037 0.387 0.000 0.623 390 A CB -0.849 18.370 19.000 0.365 0.000 0.818 390 A HN 0.382 nan 8.150 nan 0.000 0.443 391 F N 0.486 120.521 119.950 0.142 0.000 2.134 391 F HA -0.119 4.405 4.527 -0.005 0.000 0.299 391 F C 1.950 177.861 175.800 0.184 0.000 1.097 391 F CA 1.656 59.713 58.000 0.095 0.000 1.264 391 F CB -0.241 38.798 39.000 0.065 0.000 1.001 391 F HN 0.137 nan 8.300 nan 0.000 0.479 392 L N -0.060 121.377 121.223 0.357 0.000 2.042 392 L HA -0.273 4.065 4.340 -0.004 0.000 0.210 392 L C 2.580 179.599 176.870 0.249 0.000 1.076 392 L CA 1.940 56.974 54.840 0.324 0.000 0.749 392 L CB -0.926 41.382 42.059 0.416 0.000 0.893 392 L HN 0.265 nan 8.230 nan 0.000 0.432 393 Q N 0.705 120.686 119.800 0.302 0.000 2.084 393 Q HA -0.279 4.058 4.340 -0.004 0.000 0.202 393 Q C 2.234 178.196 176.000 -0.064 0.000 0.978 393 Q CA 1.985 57.887 55.803 0.165 0.000 0.844 393 Q CB -0.008 28.858 28.738 0.214 0.000 0.898 393 Q HN 0.352 nan 8.270 nan 0.000 0.426 394 K N -0.895 119.398 120.400 -0.178 0.000 2.026 394 K HA -0.188 4.129 4.320 -0.004 0.000 0.208 394 K C 1.687 177.946 176.600 -0.569 0.000 1.048 394 K CA 1.659 57.679 56.287 -0.446 0.000 0.929 394 K CB -0.068 32.015 32.500 -0.695 0.000 0.713 394 K HN 0.413 nan 8.250 nan 0.000 0.439 395 H N -0.352 118.551 119.070 -0.277 0.000 2.563 395 H HA 0.105 4.659 4.556 -0.004 0.000 0.264 395 H C 1.540 176.803 175.328 -0.109 0.000 0.957 395 H CA 0.582 56.480 56.048 -0.251 0.000 1.173 395 H CB 0.496 29.995 29.762 -0.438 0.000 1.420 395 H HN 0.212 nan 8.280 nan 0.000 0.551 396 L N -0.729 120.506 121.223 0.020 0.000 2.585 396 L HA 0.218 4.555 4.340 -0.004 0.000 0.226 396 L C 1.167 178.013 176.870 -0.040 0.000 1.113 396 L CA 0.441 55.304 54.840 0.040 0.000 0.876 396 L CB 0.378 42.509 42.059 0.120 0.000 1.072 396 L HN 0.254 nan 8.230 nan 0.000 0.468 397 G N 1.517 110.252 108.800 -0.109 0.000 2.225 397 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.264 397 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.264 397 G C 0.062 174.746 174.900 -0.360 0.000 1.060 397 G CA -0.173 44.805 45.100 -0.204 0.000 0.833 397 G HN 0.207 nan 8.290 nan 0.000 0.498 398 L N 0.173 121.231 121.223 -0.275 0.000 2.417 398 L HA 0.363 4.700 4.340 -0.004 0.000 0.268 398 L C 0.897 177.470 176.870 -0.496 0.000 1.158 398 L CA -0.805 53.847 54.840 -0.314 0.000 0.819 398 L CB 0.586 42.564 42.059 -0.135 0.000 1.112 398 L HN 0.176 nan 8.230 nan 0.000 0.458 399 H N 2.839 121.832 119.070 -0.128 0.000 2.498 399 H HA 0.308 4.862 4.556 -0.004 0.000 0.239 399 H C -0.353 174.856 175.328 -0.198 0.000 1.586 399 H CA -0.207 55.759 56.048 -0.136 0.000 1.164 399 H CB -0.017 29.690 29.762 -0.092 0.000 1.597 399 H HN 0.443 nan 8.280 nan 0.000 0.516 400 K N 0.698 120.926 120.400 -0.287 0.000 2.296 400 K HA 0.131 4.448 4.320 -0.004 0.000 0.243 400 K C 0.654 177.012 176.600 -0.403 0.000 1.082 400 K CA -0.587 55.416 56.287 -0.474 0.000 0.929 400 K CB 0.780 32.579 32.500 -1.169 0.000 1.353 400 K HN 0.208 nan 8.250 nan 0.000 0.536 401 D N -0.518 119.641 120.400 -0.401 0.000 2.463 401 D HA 0.070 4.707 4.640 -0.004 0.000 0.224 401 D C 0.529 176.729 176.300 -0.167 0.000 1.174 401 D CA -0.113 53.758 54.000 -0.215 0.000 0.829 401 D CB -0.193 40.525 40.800 -0.137 0.000 0.993 401 D HN 0.140 nan 8.370 nan 0.000 0.497 402 F N 1.828 121.725 119.950 -0.087 0.000 2.604 402 F HA 0.007 4.531 4.527 -0.005 0.000 0.298 402 F C 1.734 177.487 175.800 -0.078 0.000 1.131 402 F CA 0.010 57.972 58.000 -0.062 0.000 1.457 402 F CB -0.702 38.447 39.000 0.248 0.000 1.095 402 F HN 0.065 nan 8.300 nan 0.000 0.574 403 D N 0.940 121.366 120.400 0.043 0.000 2.351 403 D HA -0.240 4.397 4.640 -0.004 0.000 0.216 403 D C 1.700 177.952 176.300 -0.079 0.000 0.968 403 D CA 0.857 54.858 54.000 0.002 0.000 0.899 403 D CB -0.913 39.867 40.800 -0.033 0.000 0.907 403 D HN 0.564 nan 8.370 nan 0.000 0.514 404 Q N -0.357 119.284 119.800 -0.265 0.000 2.297 404 Q HA -0.153 4.184 4.340 -0.004 0.000 0.208 404 Q C 0.756 176.587 176.000 -0.280 0.000 0.981 404 Q CA 0.872 56.452 55.803 -0.372 0.000 0.876 404 Q CB -0.492 27.852 28.738 -0.656 0.000 0.921 404 Q HN 0.370 nan 8.270 nan 0.000 0.446 405 W N 1.251 122.615 121.300 0.106 0.000 3.223 405 W HA 0.212 4.869 4.660 -0.005 0.000 0.389 405 W C 0.208 176.781 176.519 0.090 0.000 1.118 405 W CA -0.849 56.552 57.345 0.093 0.000 1.902 405 W CB 0.262 29.776 29.460 0.090 0.000 1.094 405 W HN 0.223 nan 8.180 nan 0.000 0.666 406 D N 0.358 120.881 120.400 0.205 0.000 2.182 406 D HA -0.164 4.473 4.640 -0.004 0.000 0.201 406 D C 2.254 178.640 176.300 0.144 0.000 0.986 406 D CA 1.562 55.651 54.000 0.148 0.000 0.847 406 D CB -0.489 40.355 40.800 0.073 0.000 0.942 406 D HN 0.179 nan 8.370 nan 0.000 0.467 407 C N -0.080 119.309 119.300 0.147 0.000 2.411 407 C HA -0.048 4.409 4.460 -0.004 0.000 0.279 407 C C 2.673 177.758 174.990 0.157 0.000 1.288 407 C CA 0.018 59.116 59.018 0.134 0.000 1.764 407 C CB -1.562 26.253 27.740 0.126 0.000 1.974 407 C HN 0.245 nan 8.230 nan 0.000 0.498 408 L N 0.568 121.913 121.223 0.203 0.000 2.217 408 L HA 0.037 4.374 4.340 -0.004 0.000 0.211 408 L C 2.737 179.749 176.870 0.236 0.000 1.107 408 L CA 1.121 56.083 54.840 0.203 0.000 0.783 408 L CB -0.513 41.672 42.059 0.209 0.000 0.919 408 L HN 0.306 nan 8.230 nan 0.000 0.442 409 I N -0.130 120.562 120.570 0.203 0.000 2.454 409 I HA -0.213 3.954 4.170 -0.004 0.000 0.254 409 I C 1.987 178.187 176.117 0.139 0.000 1.156 409 I CA 0.999 62.366 61.300 0.112 0.000 1.433 409 I CB -0.200 37.764 38.000 -0.060 0.000 1.082 409 I HN 0.263 nan 8.210 nan 0.000 0.432 410 E N 0.742 121.024 120.200 0.136 0.000 2.489 410 E HA 0.079 4.426 4.350 -0.004 0.000 0.193 410 E C 1.560 178.244 176.600 0.139 0.000 1.057 410 E CA 0.701 57.178 56.400 0.129 0.000 0.866 410 E CB 0.204 29.965 29.700 0.103 0.000 0.916 410 E HN 0.531 nan 8.360 nan 0.000 0.500 411 G N 2.214 111.110 108.800 0.160 0.000 2.143 411 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.249 411 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.249 411 G C -0.377 174.587 174.900 0.108 0.000 0.981 411 G CA 0.073 45.256 45.100 0.139 0.000 0.665 411 G HN 0.149 nan 8.290 nan 0.000 0.528 412 D N 1.144 121.609 120.400 0.109 0.000 2.522 412 D HA 0.514 5.151 4.640 -0.004 0.000 0.218 412 D C -0.039 176.314 176.300 0.089 0.000 1.149 412 D CA 0.404 54.458 54.000 0.090 0.000 0.981 412 D CB 0.855 41.707 40.800 0.086 0.000 1.041 412 D HN 0.526 nan 8.370 nan 0.000 0.518 413 D N -0.598 119.849 120.400 0.077 0.000 2.717 413 D HA 0.020 4.658 4.640 -0.004 0.000 0.223 413 D C 0.975 177.305 176.300 0.051 0.000 1.240 413 D CA -0.550 53.490 54.000 0.067 0.000 0.801 413 D CB 1.405 42.245 40.800 0.067 0.000 1.556 413 D HN 0.045 nan 8.370 nan 0.000 0.462 414 E N 1.021 121.247 120.200 0.043 0.000 2.267 414 E HA -0.195 4.152 4.350 -0.004 0.000 0.197 414 E C 0.403 177.020 176.600 0.027 0.000 0.998 414 E CA 1.055 57.476 56.400 0.035 0.000 0.830 414 E CB -0.291 29.427 29.700 0.031 0.000 0.751 414 E HN 0.353 nan 8.360 nan 0.000 0.491 415 N N 0.065 118.778 118.700 0.023 0.000 2.235 415 N HA 0.243 4.980 4.740 -0.004 0.000 0.209 415 N C -0.820 174.694 175.510 0.007 0.000 1.122 415 N CA -0.217 52.837 53.050 0.006 0.000 0.845 415 N CB 0.515 38.997 38.487 -0.007 0.000 1.004 415 N HN 0.035 nan 8.380 nan 0.000 0.499 416 L N 0.725 121.966 121.223 0.029 0.000 2.354 416 L HA 0.588 4.926 4.340 -0.004 0.000 0.264 416 L C -0.775 176.126 176.870 0.051 0.000 1.008 416 L CA -0.919 53.947 54.840 0.044 0.000 0.819 416 L CB 2.491 44.592 42.059 0.071 0.000 1.339 416 L HN -0.088 nan 8.230 nan 0.000 0.420 417 I N 2.720 123.325 120.570 0.057 0.000 2.362 417 I HA 0.328 4.495 4.170 -0.004 0.000 0.289 417 I C -2.304 173.864 176.117 0.084 0.000 0.994 417 I CA -2.042 59.294 61.300 0.061 0.000 1.158 417 I CB 2.044 40.073 38.000 0.049 0.000 1.315 417 I HN 0.215 nan 8.210 nan 0.000 0.451 418 P HA 0.147 nan 4.420 nan 0.000 0.267 418 P C 0.640 177.997 177.300 0.095 0.000 1.205 418 P CA 0.687 63.851 63.100 0.107 0.000 0.765 418 P CB 0.739 32.494 31.700 0.092 0.000 0.828 419 G N 2.119 110.993 108.800 0.123 0.000 2.531 419 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.274 419 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.274 419 G C -0.296 174.642 174.900 0.063 0.000 1.159 419 G CA 0.398 45.551 45.100 0.088 0.000 0.969 419 G HN 0.797 nan 8.290 nan 0.000 0.554 420 T N -0.125 114.443 114.554 0.023 0.000 2.883 420 T HA 0.532 4.879 4.350 -0.004 0.000 0.301 420 T C 1.346 176.054 174.700 0.015 0.000 1.158 420 T CA 0.603 62.714 62.100 0.017 0.000 1.007 420 T CB 1.218 70.075 68.868 -0.017 0.000 1.186 420 T HN 1.122 nan 8.240 nan 0.000 0.499 421 N N 2.516 121.232 118.700 0.027 0.000 2.459 421 N HA -0.039 4.698 4.740 -0.004 0.000 0.181 421 N C 0.585 176.105 175.510 0.015 0.000 1.046 421 N CA 0.427 53.495 53.050 0.030 0.000 0.904 421 N CB -0.052 38.467 38.487 0.052 0.000 0.964 421 N HN 0.506 nan 8.380 nan 0.000 0.444 422 I N 3.512 124.083 120.570 0.001 0.000 2.260 422 I HA 0.014 4.182 4.170 -0.004 0.000 0.297 422 I C 0.295 176.389 176.117 -0.039 0.000 1.143 422 I CA -0.183 61.106 61.300 -0.017 0.000 1.271 422 I CB -0.245 37.734 38.000 -0.035 0.000 1.461 422 I HN 0.118 nan 8.210 nan 0.000 0.530 423 N N 2.360 121.042 118.700 -0.030 0.000 2.501 423 N HA -0.087 4.650 4.740 -0.004 0.000 0.195 423 N C 0.786 176.264 175.510 -0.053 0.000 1.213 423 N CA -0.051 52.975 53.050 -0.041 0.000 0.864 423 N CB -0.305 38.168 38.487 -0.024 0.000 0.999 423 N HN 0.521 nan 8.380 nan 0.000 0.454 424 T N -0.655 113.864 114.554 -0.060 0.000 2.916 424 T HA 0.261 4.608 4.350 -0.004 0.000 0.303 424 T C 0.017 174.668 174.700 -0.082 0.000 1.025 424 T CA 0.025 62.088 62.100 -0.062 0.000 1.142 424 T CB 0.537 69.367 68.868 -0.062 0.000 0.947 424 T HN 0.352 nan 8.240 nan 0.000 0.544 425 T N 0.000 114.510 114.554 -0.073 0.000 3.816 425 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 425 T CA 0.000 62.049 62.100 -0.086 0.000 1.349 425 T CB 0.000 68.813 68.868 -0.091 0.000 0.612 425 T HN 0.000 nan 8.240 nan 0.000 0.658