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 3enm_1_B DATA FIRST_RESID 49 DATA SEQUENCE KADDLXXXXE LGRGAYGVVE KXRHVPSGQI XAVKRIRATV NSQEQKRLLX DATA SEQUENCE DLDISXRTVD CPFTVTFYGA LFREGDVWIC XELXDTSLDK FYKQVIDKGQ DATA SEQUENCE TIPEDILGKI AVSIVKALEH LHSKLSVIHR DVKPSNVLIN ALGQVKXCDF DATA SEQUENCE GISGYLVDDV XXXXXXXXKP YXAPERINPE LNQKXXSVKS DIWSLGITXI DATA SEQUENCE ELAILRFPYD SWGTPFQQLK QVVEEPSPQL PADKFSAEFV DFTSQCLKKN DATA SEQUENCE SKERPTYPEL XQHPFFTLHE SKGTDVASFV KLIL 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 49 K HA 0.000 nan 4.320 nan 0.000 0.191 49 K C 0.000 176.697 176.600 0.162 0.000 0.988 49 K CA 0.000 56.364 56.287 0.129 0.000 0.838 49 K CB 0.000 32.574 32.500 0.124 0.000 1.064 50 A N -0.026 122.878 122.820 0.140 0.000 3.136 50 A HA 0.636 4.956 4.320 0.000 0.000 0.299 50 A C -2.013 175.642 177.584 0.118 0.000 1.197 50 A CA 0.323 52.447 52.037 0.145 0.000 0.640 50 A CB 0.935 20.006 19.000 0.120 0.000 1.440 50 A HN 0.753 nan 8.150 nan 0.000 0.614 51 D N -0.960 119.503 120.400 0.105 0.000 2.970 51 D HA 0.288 4.928 4.640 0.000 0.000 0.230 51 D C -1.178 175.167 176.300 0.076 0.000 1.276 51 D CA -0.324 53.728 54.000 0.087 0.000 0.910 51 D CB 1.337 42.182 40.800 0.074 0.000 1.590 51 D HN 0.208 nan 8.370 nan 0.000 0.551 52 D N 1.738 122.192 120.400 0.090 0.000 2.149 52 D HA 0.151 4.791 4.640 0.000 0.000 0.201 52 D C 0.811 177.117 176.300 0.010 0.000 0.972 52 D CA 0.802 54.833 54.000 0.052 0.000 0.835 52 D CB 0.542 41.371 40.800 0.048 0.000 0.966 52 D HN 0.390 nan 8.370 nan 0.000 0.476 59 L N 1.503 122.715 121.223 -0.018 0.000 2.282 59 L HA 0.737 5.077 4.340 0.000 0.000 0.288 59 L C 0.920 177.780 176.870 -0.017 0.000 1.033 59 L CA 0.444 55.271 54.840 -0.021 0.000 0.807 59 L CB 0.465 42.509 42.059 -0.026 0.000 1.209 59 L HN 1.095 nan 8.230 nan 0.000 0.423 60 G N 2.511 111.302 108.800 -0.016 0.000 4.449 60 G HA2 -0.023 3.937 3.960 0.000 0.000 0.195 60 G HA3 -0.023 3.937 3.960 0.000 0.000 0.195 60 G C 0.734 175.629 174.900 -0.009 0.000 0.806 60 G CA -0.331 44.762 45.100 -0.012 0.000 0.774 60 G HN 0.398 nan 8.290 nan 0.000 0.508 61 R N 0.967 121.462 120.500 -0.009 0.000 2.437 61 R HA 0.418 4.758 4.340 0.000 0.000 0.257 61 R C 1.228 177.525 176.300 -0.006 0.000 0.927 61 R CA 0.503 56.603 56.100 0.000 0.000 1.078 61 R CB 0.541 30.848 30.300 0.013 0.000 1.161 61 R HN 0.920 nan 8.270 nan 0.000 0.529 62 G N 1.006 109.790 108.800 -0.026 0.000 2.782 62 G HA2 -0.230 3.730 3.960 0.000 0.000 0.228 62 G HA3 -0.230 3.730 3.960 0.000 0.000 0.228 62 G C -0.431 174.417 174.900 -0.087 0.000 1.372 62 G CA -0.440 44.630 45.100 -0.050 0.000 0.862 62 G HN 0.412 nan 8.290 nan 0.000 0.547 63 A N -0.388 122.324 122.820 -0.180 0.000 2.388 63 A HA 0.822 5.142 4.320 0.000 0.000 0.257 63 A C 0.455 177.880 177.584 -0.265 0.000 1.095 63 A CA 1.218 53.018 52.037 -0.395 0.000 0.791 63 A CB -0.133 18.384 19.000 -0.805 0.000 1.029 63 A HN 2.165 nan 8.150 nan 0.000 0.489 64 Y N 0.203 120.508 120.300 0.007 0.000 2.926 64 Y HA -0.068 4.483 4.550 0.000 0.000 0.463 64 Y C 1.465 177.374 175.900 0.015 0.000 1.225 64 Y CA 0.828 58.935 58.100 0.011 0.000 2.393 64 Y CB -1.304 37.165 38.460 0.016 0.000 1.300 64 Y HN 2.422 nan 8.280 nan 0.000 0.633 65 G N -0.661 108.276 108.800 0.228 0.000 2.569 65 G HA2 -0.002 3.958 3.960 0.000 0.000 0.259 65 G HA3 -0.002 3.958 3.960 0.000 0.000 0.259 65 G C -1.112 173.844 174.900 0.092 0.000 1.263 65 G CA -0.310 44.873 45.100 0.138 0.000 0.928 65 G HN 1.391 nan 8.290 nan 0.000 0.572 66 V N -0.484 119.476 119.914 0.076 0.000 2.841 66 V HA 0.663 4.783 4.120 0.000 0.000 0.310 66 V C 0.367 176.469 176.094 0.014 0.000 1.090 66 V CA -0.045 62.267 62.300 0.021 0.000 0.930 66 V CB 1.575 33.418 31.823 0.034 0.000 1.014 66 V HN 1.676 nan 8.190 nan 0.000 0.425 67 V N 3.065 122.962 119.914 -0.028 0.000 2.617 67 V HA 0.520 4.640 4.120 0.000 0.000 0.298 67 V C 0.399 176.475 176.094 -0.029 0.000 1.048 67 V CA -0.050 62.241 62.300 -0.015 0.000 0.964 67 V CB 1.750 33.558 31.823 -0.025 0.000 1.004 67 V HN 1.008 nan 8.190 nan 0.000 0.466 68 E N 4.631 124.838 120.200 0.011 0.000 2.434 68 E HA 0.319 4.669 4.350 0.000 0.000 0.243 68 E C -0.573 176.030 176.600 0.005 0.000 1.250 68 E CA -0.130 56.286 56.400 0.025 0.000 1.568 68 E CB 0.352 30.129 29.700 0.128 0.000 1.435 68 E HN 0.644 nan 8.360 nan 0.000 0.432 72 H N 4.545 123.549 119.070 -0.109 0.000 3.205 72 H HA 0.147 4.703 4.556 -0.000 0.000 0.262 72 H C 0.753 176.032 175.328 -0.082 0.000 1.333 72 H CA 0.301 56.279 56.048 -0.116 0.000 1.499 72 H CB 0.496 30.153 29.762 -0.175 0.000 1.609 72 H HN 0.416 nan 8.280 nan 0.000 0.498 73 V N 6.499 126.229 119.914 -0.307 0.000 2.407 73 V HA -0.152 3.968 4.120 0.000 0.000 0.248 73 V C -0.525 175.379 176.094 -0.318 0.000 1.055 73 V CA 1.606 63.761 62.300 -0.241 0.000 1.049 73 V CB -0.992 30.738 31.823 -0.155 0.000 0.662 73 V HN 0.684 nan 8.190 nan 0.000 0.455 74 P HA -0.091 nan 4.420 nan 0.000 0.222 74 P C 1.645 178.777 177.300 -0.279 0.000 1.147 74 P CA 1.859 64.715 63.100 -0.407 0.000 0.790 74 P CB -0.017 31.397 31.700 -0.476 0.000 0.780 75 S N -3.198 112.318 115.700 -0.308 0.000 2.554 75 S HA 0.365 4.835 4.470 0.000 0.000 0.227 75 S C 1.684 176.272 174.600 -0.019 0.000 1.050 75 S CA 0.571 58.770 58.200 -0.000 0.000 0.927 75 S CB -0.546 62.837 63.200 0.304 0.000 0.859 75 S HN 0.217 nan 8.310 nan 0.000 0.494 76 G N 1.266 110.028 108.800 -0.063 0.000 2.159 76 G HA2 -0.301 3.659 3.960 0.000 0.000 0.256 76 G HA3 -0.301 3.659 3.960 0.000 0.000 0.256 76 G C -0.153 174.740 174.900 -0.012 0.000 0.977 76 G CA 0.397 45.473 45.100 -0.040 0.000 0.652 76 G HN 0.793 nan 8.290 nan 0.000 0.531 77 Q N 0.156 119.968 119.800 0.021 0.000 2.261 77 Q HA 0.661 5.001 4.340 0.000 0.000 0.252 77 Q C 0.635 176.626 176.000 -0.015 0.000 0.915 77 Q CA -0.621 55.184 55.803 0.005 0.000 0.915 77 Q CB 0.542 29.276 28.738 -0.006 0.000 1.204 77 Q HN 0.478 nan 8.270 nan 0.000 0.421 81 V N -0.541 119.437 119.914 0.106 0.000 2.569 81 V HA 0.935 5.055 4.120 0.000 0.000 0.301 81 V C -1.204 175.117 176.094 0.379 0.000 1.044 81 V CA -0.897 61.513 62.300 0.184 0.000 0.874 81 V CB 1.800 33.646 31.823 0.039 0.000 1.002 81 V HN 0.773 nan 8.190 nan 0.000 0.424 82 K N 3.792 124.456 120.400 0.440 0.000 2.427 82 K HA 0.539 4.859 4.320 0.000 0.000 0.252 82 K C -0.773 175.923 176.600 0.160 0.000 0.931 82 K CA -0.663 55.838 56.287 0.356 0.000 0.793 82 K CB 2.904 35.520 32.500 0.193 0.000 1.211 82 K HN 0.960 nan 8.250 nan 0.000 0.426 83 R N 2.930 123.286 120.500 -0.240 0.000 2.340 83 R HA 0.225 4.565 4.340 0.000 0.000 0.300 83 R C 0.197 176.307 176.300 -0.316 0.000 1.069 83 R CA -0.601 55.056 56.100 -0.739 0.000 0.984 83 R CB 0.450 29.975 30.300 -1.292 0.000 1.003 83 R HN 0.429 nan 8.270 nan 0.000 0.459 84 I N 5.232 125.647 120.570 -0.258 0.000 2.683 84 I HA -0.034 4.136 4.170 0.000 0.000 0.286 84 I C 0.948 176.990 176.117 -0.125 0.000 1.175 84 I CA 0.489 61.723 61.300 -0.110 0.000 1.429 84 I CB 0.050 38.005 38.000 -0.075 0.000 1.371 84 I HN 0.661 nan 8.210 nan 0.000 0.569 85 R N 4.449 124.918 120.500 -0.053 0.000 2.619 85 R HA -0.002 4.338 4.340 0.000 0.000 0.268 85 R C 1.055 177.328 176.300 -0.045 0.000 0.990 85 R CA 0.312 56.382 56.100 -0.050 0.000 1.092 85 R CB 0.198 30.487 30.300 -0.018 0.000 0.935 85 R HN 0.780 nan 8.270 nan 0.000 0.415 86 A N 1.715 124.505 122.820 -0.050 0.000 2.167 86 A HA -0.080 4.240 4.320 0.000 0.000 0.214 86 A C 1.674 179.250 177.584 -0.013 0.000 1.151 86 A CA 1.263 53.280 52.037 -0.034 0.000 0.735 86 A CB -0.238 18.741 19.000 -0.034 0.000 0.802 86 A HN 0.846 nan 8.150 nan 0.000 0.467 87 T N -1.558 112.990 114.554 -0.010 0.000 3.188 87 T HA 0.319 4.669 4.350 0.000 0.000 0.250 87 T C 0.489 175.195 174.700 0.010 0.000 1.077 87 T CA 0.266 62.364 62.100 -0.002 0.000 0.967 87 T CB -1.164 67.699 68.868 -0.008 0.000 1.006 87 T HN 0.610 nan 8.240 nan 0.000 0.552 88 V N 1.761 121.691 119.914 0.026 0.000 2.715 88 V HA 0.589 4.709 4.120 0.000 0.000 0.299 88 V C -0.196 175.928 176.094 0.049 0.000 1.054 88 V CA -1.192 61.141 62.300 0.056 0.000 1.077 88 V CB 0.191 32.086 31.823 0.120 0.000 0.972 88 V HN 0.609 nan 8.190 nan 0.000 0.484 89 N N 2.841 121.573 118.700 0.053 0.000 2.471 89 N HA 0.445 5.185 4.740 0.000 0.000 0.288 89 N C 0.719 176.256 175.510 0.044 0.000 1.220 89 N CA -0.122 52.951 53.050 0.039 0.000 0.893 89 N CB 1.433 39.936 38.487 0.026 0.000 1.256 89 N HN 0.556 nan 8.380 nan 0.000 0.534 90 S N -0.017 115.701 115.700 0.030 0.000 2.422 90 S HA -0.378 4.092 4.470 0.000 0.000 0.248 90 S C 1.378 175.997 174.600 0.031 0.000 1.069 90 S CA 2.083 60.299 58.200 0.026 0.000 1.214 90 S CB -0.817 62.393 63.200 0.017 0.000 1.122 90 S HN 0.827 nan 8.310 nan 0.000 0.432 91 Q N 0.653 120.473 119.800 0.033 0.000 2.437 91 Q HA -0.100 4.240 4.340 0.000 0.000 0.210 91 Q C 1.792 177.833 176.000 0.068 0.000 0.972 91 Q CA 0.955 56.781 55.803 0.038 0.000 0.903 91 Q CB 0.026 28.784 28.738 0.032 0.000 0.967 91 Q HN 0.655 nan 8.270 nan 0.000 0.486 92 E N -0.160 120.098 120.200 0.098 0.000 2.075 92 E HA -0.159 4.191 4.350 0.000 0.000 0.190 92 E C 1.682 178.400 176.600 0.197 0.000 0.969 92 E CA 0.674 57.197 56.400 0.204 0.000 0.815 92 E CB 0.028 29.852 29.700 0.205 0.000 0.776 92 E HN 0.321 nan 8.360 nan 0.000 0.457 93 Q N 1.544 121.405 119.800 0.102 0.000 2.436 93 Q HA -0.128 4.212 4.340 0.000 0.000 0.209 93 Q C 1.877 177.858 176.000 -0.032 0.000 0.965 93 Q CA 0.834 56.646 55.803 0.015 0.000 0.910 93 Q CB 0.185 28.936 28.738 0.021 0.000 0.980 93 Q HN 0.016 nan 8.270 nan 0.000 0.491 94 K N 0.425 120.825 120.400 -0.000 0.000 1.963 94 K HA -0.167 4.153 4.320 0.000 0.000 0.216 94 K C 1.931 178.492 176.600 -0.064 0.000 1.045 94 K CA 1.457 57.730 56.287 -0.024 0.000 0.954 94 K CB -0.062 32.436 32.500 -0.003 0.000 0.732 94 K HN 0.116 nan 8.250 nan 0.000 0.442 95 R N 0.489 120.972 120.500 -0.029 0.000 2.154 95 R HA -0.183 4.157 4.340 0.000 0.000 0.248 95 R C 2.402 178.578 176.300 -0.206 0.000 1.155 95 R CA 1.467 57.533 56.100 -0.056 0.000 0.979 95 R CB -0.612 29.729 30.300 0.068 0.000 0.869 95 R HN 0.337 nan 8.270 nan 0.000 0.452 96 L N 1.095 122.121 121.223 -0.328 0.000 2.217 96 L HA 0.036 4.376 4.340 0.000 0.000 0.211 96 L C 0.960 177.560 176.870 -0.450 0.000 1.107 96 L CA 1.141 55.599 54.840 -0.637 0.000 0.783 96 L CB -0.173 41.300 42.059 -0.977 0.000 0.919 96 L HN -0.010 nan 8.230 nan 0.000 0.442 100 L N 1.912 122.583 121.223 -0.921 0.000 2.083 100 L HA -0.022 4.318 4.340 0.000 0.000 0.209 100 L C 1.534 178.224 176.870 -0.300 0.000 1.083 100 L CA 2.404 56.884 54.840 -0.599 0.000 0.752 100 L CB -0.289 41.554 42.059 -0.360 0.000 0.899 100 L HN 0.092 nan 8.230 nan 0.000 0.433 101 D N -1.142 119.108 120.400 -0.250 0.000 2.144 101 D HA -0.155 4.485 4.640 0.000 0.000 0.207 101 D C 2.119 178.355 176.300 -0.107 0.000 0.970 101 D CA 0.994 54.916 54.000 -0.129 0.000 0.853 101 D CB 0.046 40.782 40.800 -0.106 0.000 1.007 101 D HN 0.185 nan 8.370 nan 0.000 0.469 102 I N 1.052 121.534 120.570 -0.147 0.000 2.229 102 I HA -0.203 3.967 4.170 0.000 0.000 0.250 102 I C 1.692 177.772 176.117 -0.063 0.000 1.096 102 I CA 0.754 61.989 61.300 -0.108 0.000 1.358 102 I CB -1.844 36.069 38.000 -0.145 0.000 1.047 102 I HN 0.078 nan 8.210 nan 0.000 0.422 106 T N -1.426 113.148 114.554 0.034 0.000 3.075 106 T HA 0.300 4.650 4.350 0.000 0.000 0.251 106 T C 0.663 175.406 174.700 0.071 0.000 0.979 106 T CA 0.306 62.430 62.100 0.040 0.000 1.033 106 T CB 0.218 69.099 68.868 0.021 0.000 1.104 106 T HN -0.046 nan 8.240 nan 0.000 0.473 107 V N 3.746 123.715 119.914 0.091 0.000 2.364 107 V HA 0.389 4.509 4.120 0.000 0.000 0.252 107 V C -0.467 175.705 176.094 0.131 0.000 1.075 107 V CA -0.257 62.128 62.300 0.142 0.000 1.033 107 V CB -0.298 31.626 31.823 0.168 0.000 1.116 107 V HN 0.572 nan 8.190 nan 0.000 0.488 108 D N 4.722 125.207 120.400 0.142 0.000 2.462 108 D HA 0.562 5.202 4.640 0.000 0.000 0.245 108 D C -0.789 175.539 176.300 0.047 0.000 1.122 108 D CA -0.272 53.776 54.000 0.080 0.000 0.864 108 D CB 1.362 42.198 40.800 0.060 0.000 1.098 108 D HN 0.618 nan 8.370 nan 0.000 0.541 109 C N 5.354 124.630 119.300 -0.039 0.000 3.284 109 C HA 0.594 5.054 4.460 0.000 0.000 0.338 109 C C -2.029 172.857 174.990 -0.173 0.000 1.237 109 C CA -1.351 57.565 59.018 -0.171 0.000 1.276 109 C CB 1.563 29.021 27.740 -0.470 0.000 1.601 109 C HN 0.517 nan 8.230 nan 0.000 0.494 110 P HA 0.110 nan 4.420 nan 0.000 0.233 110 P C 0.648 177.605 177.300 -0.571 0.000 1.167 110 P CA 1.096 63.953 63.100 -0.404 0.000 0.770 110 P CB -0.098 31.295 31.700 -0.513 0.000 0.837 111 F N 0.387 120.267 119.950 -0.117 0.000 2.664 111 F HA 0.156 4.683 4.527 -0.000 0.000 0.303 111 F C 1.252 177.024 175.800 -0.045 0.000 1.092 111 F CA 0.169 58.125 58.000 -0.073 0.000 1.305 111 F CB -0.197 38.768 39.000 -0.059 0.000 1.054 111 F HN -0.134 nan 8.300 nan 0.000 0.565 112 T N -2.335 112.251 114.554 0.054 0.000 2.907 112 T HA 0.666 5.016 4.350 0.000 0.000 0.292 112 T C -0.427 174.249 174.700 -0.041 0.000 1.043 112 T CA -0.844 61.289 62.100 0.056 0.000 1.003 112 T CB 1.862 70.800 68.868 0.117 0.000 1.084 112 T HN -0.271 nan 8.240 nan 0.000 0.483 113 V N 2.473 122.339 119.914 -0.079 0.000 2.686 113 V HA 0.301 4.421 4.120 0.000 0.000 0.295 113 V C 0.831 176.721 176.094 -0.341 0.000 1.055 113 V CA -0.289 61.863 62.300 -0.247 0.000 1.050 113 V CB 1.140 32.738 31.823 -0.375 0.000 0.984 113 V HN 1.112 nan 8.190 nan 0.000 0.482 114 T N 5.916 120.224 114.554 -0.411 0.000 2.780 114 T HA 0.482 4.832 4.350 0.000 0.000 0.294 114 T C -0.434 173.791 174.700 -0.791 0.000 0.949 114 T CA 0.071 61.880 62.100 -0.485 0.000 1.074 114 T CB 0.019 68.585 68.868 -0.504 0.000 0.910 114 T HN 0.284 nan 8.240 nan 0.000 0.501 115 F N 1.918 121.663 119.950 -0.342 0.000 2.394 115 F HA 0.350 4.877 4.527 0.000 0.000 0.340 115 F C 0.606 176.161 175.800 -0.408 0.000 1.105 115 F CA -0.801 57.037 58.000 -0.270 0.000 1.124 115 F CB 0.835 39.815 39.000 -0.033 0.000 1.145 115 F HN 0.621 nan 8.300 nan 0.000 0.505 116 Y N 0.901 121.299 120.300 0.163 0.000 2.449 116 Y HA 0.469 5.019 4.550 -0.000 0.000 0.254 116 Y C 1.162 177.117 175.900 0.092 0.000 1.140 116 Y CA 0.197 58.345 58.100 0.080 0.000 1.272 116 Y CB 0.146 38.609 38.460 0.004 0.000 1.114 116 Y HN 0.747 nan 8.280 nan 0.000 0.525 117 G N 0.009 108.955 108.800 0.242 0.000 2.315 117 G HA2 0.364 4.324 3.960 0.000 0.000 0.296 117 G HA3 0.364 4.324 3.960 0.000 0.000 0.296 117 G C -1.619 173.348 174.900 0.112 0.000 1.289 117 G CA -0.628 44.566 45.100 0.156 0.000 0.996 117 G HN 0.361 nan 8.290 nan 0.000 0.487 118 A N -0.846 122.000 122.820 0.042 0.000 2.342 118 A HA 0.879 5.199 4.320 0.000 0.000 0.323 118 A C -0.744 176.709 177.584 -0.220 0.000 1.125 118 A CA -0.276 51.691 52.037 -0.117 0.000 0.785 118 A CB 1.717 20.584 19.000 -0.223 0.000 1.221 118 A HN 2.134 nan 8.150 nan 0.000 0.463 119 L N 1.979 123.048 121.223 -0.257 0.000 2.341 119 L HA 0.831 5.171 4.340 0.000 0.000 0.278 119 L C -1.706 174.994 176.870 -0.282 0.000 1.005 119 L CA -0.298 54.451 54.840 -0.150 0.000 0.818 119 L CB 1.011 43.074 42.059 0.006 0.000 1.259 119 L HN 0.543 nan 8.230 nan 0.000 0.418 120 F N 4.736 124.791 119.950 0.174 0.000 2.404 120 F HA 0.690 5.217 4.527 -0.000 0.000 0.354 120 F C 0.352 176.257 175.800 0.175 0.000 1.122 120 F CA -0.492 57.618 58.000 0.183 0.000 1.080 120 F CB 1.144 40.210 39.000 0.110 0.000 1.131 120 F HN 0.323 nan 8.300 nan 0.000 0.471 121 R N 1.367 122.093 120.500 0.376 0.000 2.626 121 R HA 0.196 4.536 4.340 0.000 0.000 0.274 121 R C -0.436 176.028 176.300 0.273 0.000 1.031 121 R CA -0.803 55.459 56.100 0.272 0.000 0.898 121 R CB 2.034 32.436 30.300 0.170 0.000 1.222 121 R HN 0.576 nan 8.270 nan 0.000 0.455 122 E N 0.797 121.106 120.200 0.182 0.000 2.282 122 E HA -0.250 4.100 4.350 0.000 0.000 0.228 122 E C 0.519 177.202 176.600 0.140 0.000 1.314 122 E CA 1.581 58.067 56.400 0.143 0.000 0.716 122 E CB -1.102 28.680 29.700 0.136 0.000 1.167 122 E HN 1.102 nan 8.360 nan 0.000 0.372 123 G N 0.093 108.984 108.800 0.151 0.000 2.143 123 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 123 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 123 G C -0.111 174.853 174.900 0.107 0.000 0.991 123 G CA 0.415 45.587 45.100 0.120 0.000 0.689 123 G HN 0.355 nan 8.290 nan 0.000 0.522 124 D N -0.948 119.538 120.400 0.143 0.000 2.392 124 D HA 0.651 5.291 4.640 0.000 0.000 0.246 124 D C 0.015 176.322 176.300 0.012 0.000 1.013 124 D CA -0.434 53.568 54.000 0.003 0.000 0.993 124 D CB 2.197 42.914 40.800 -0.138 0.000 1.219 124 D HN 0.141 nan 8.370 nan 0.000 0.538 125 V N 0.763 120.560 119.914 -0.195 0.000 2.448 125 V HA 0.370 4.490 4.120 0.000 0.000 0.295 125 V C -1.044 174.824 176.094 -0.378 0.000 1.025 125 V CA -0.835 61.328 62.300 -0.229 0.000 0.859 125 V CB 1.225 32.952 31.823 -0.160 0.000 0.988 125 V HN 0.435 nan 8.190 nan 0.000 0.431 126 W N 4.401 125.591 121.300 -0.183 0.000 2.606 126 W HA 0.720 5.380 4.660 0.000 0.000 0.332 126 W C -0.515 175.940 176.519 -0.105 0.000 1.052 126 W CA -0.781 56.505 57.345 -0.097 0.000 1.223 126 W CB 1.236 30.658 29.460 -0.064 0.000 1.383 126 W HN 0.233 nan 8.180 nan 0.000 0.524 127 I N 3.241 123.929 120.570 0.197 0.000 2.353 127 I HA 0.275 4.445 4.170 0.000 0.000 0.293 127 I C 0.392 176.652 176.117 0.238 0.000 0.992 127 I CA -1.153 60.255 61.300 0.180 0.000 1.268 127 I CB 0.162 38.280 38.000 0.197 0.000 1.387 127 I HN 0.428 nan 8.210 nan 0.000 0.478 134 T N -1.082 113.495 114.554 0.038 0.000 2.665 134 T HA 0.632 4.982 4.350 0.000 0.000 0.303 134 T C -0.940 173.789 174.700 0.049 0.000 1.334 134 T CA -0.734 61.403 62.100 0.062 0.000 1.011 134 T CB 1.446 70.391 68.868 0.129 0.000 1.573 134 T HN 0.110 nan 8.240 nan 0.000 0.492 135 S N -0.244 115.498 115.700 0.070 0.000 2.608 135 S HA 0.559 5.029 4.470 0.000 0.000 0.291 135 S C 1.190 175.870 174.600 0.134 0.000 1.146 135 S CA -1.093 57.149 58.200 0.070 0.000 1.043 135 S CB 0.598 63.832 63.200 0.056 0.000 1.037 135 S HN 0.677 nan 8.310 nan 0.000 0.520 136 L N 0.996 122.302 121.223 0.139 0.000 2.191 136 L HA -0.121 4.219 4.340 0.000 0.000 0.212 136 L C 2.381 179.454 176.870 0.340 0.000 1.103 136 L CA 1.433 56.429 54.840 0.260 0.000 0.769 136 L CB -0.822 41.367 42.059 0.217 0.000 0.908 136 L HN 0.829 nan 8.230 nan 0.000 0.438 137 D N 0.283 120.811 120.400 0.213 0.000 2.117 137 D HA -0.220 4.420 4.640 0.000 0.000 0.197 137 D C 1.749 177.973 176.300 -0.126 0.000 0.987 137 D CA 1.313 55.370 54.000 0.095 0.000 0.829 137 D CB -0.274 40.569 40.800 0.072 0.000 0.961 137 D HN 0.208 nan 8.370 nan 0.000 0.460 138 K N -0.359 120.037 120.400 -0.006 0.000 2.167 138 K HA -0.005 4.315 4.320 0.000 0.000 0.203 138 K C 2.064 178.658 176.600 -0.010 0.000 1.052 138 K CA 0.050 56.310 56.287 -0.045 0.000 0.956 138 K CB -0.657 31.849 32.500 0.009 0.000 0.735 138 K HN 0.222 nan 8.250 nan 0.000 0.451 139 F N 2.074 122.017 119.950 -0.011 0.000 2.102 139 F HA -0.294 4.233 4.527 -0.000 0.000 0.298 139 F C 2.373 178.231 175.800 0.096 0.000 1.105 139 F CA 1.602 59.628 58.000 0.044 0.000 1.239 139 F CB -0.466 38.590 39.000 0.093 0.000 0.991 139 F HN 0.135 nan 8.300 nan 0.000 0.474 140 Y N 0.000 120.353 120.300 0.088 0.000 2.395 140 Y HA 0.100 4.650 4.550 0.000 0.000 0.293 140 Y C 1.892 177.772 175.900 -0.033 0.000 1.123 140 Y CA 0.748 58.860 58.100 0.020 0.000 1.227 140 Y CB -1.033 37.525 38.460 0.164 0.000 1.012 140 Y HN -0.161 nan 8.280 nan 0.000 0.552 141 K N 0.709 120.868 120.400 -0.402 0.000 2.148 141 K HA -0.197 4.123 4.320 0.000 0.000 0.204 141 K C 1.997 178.510 176.600 -0.145 0.000 1.050 141 K CA 1.590 57.715 56.287 -0.270 0.000 0.942 141 K CB -0.315 32.000 32.500 -0.308 0.000 0.724 141 K HN 0.491 nan 8.250 nan 0.000 0.446 142 Q N 0.962 120.648 119.800 -0.189 0.000 2.172 142 Q HA -0.041 4.299 4.340 0.000 0.000 0.200 142 Q C 1.872 177.738 176.000 -0.223 0.000 0.964 142 Q CA 0.856 56.541 55.803 -0.197 0.000 0.855 142 Q CB 0.015 28.613 28.738 -0.234 0.000 0.918 142 Q HN -0.010 nan 8.270 nan 0.000 0.444 143 V N 0.570 120.321 119.914 -0.272 0.000 2.287 143 V HA -0.279 3.841 4.120 0.000 0.000 0.248 143 V C 2.203 178.277 176.094 -0.033 0.000 1.053 143 V CA 1.911 64.110 62.300 -0.168 0.000 1.027 143 V CB -0.552 31.225 31.823 -0.076 0.000 0.646 143 V HN 0.421 nan 8.190 nan 0.000 0.447 144 I N 0.205 120.786 120.570 0.017 0.000 2.163 144 I HA -0.251 3.919 4.170 0.000 0.000 0.243 144 I C 2.263 178.380 176.117 -0.001 0.000 1.085 144 I CA 1.724 63.049 61.300 0.041 0.000 1.347 144 I CB -0.618 37.425 38.000 0.073 0.000 1.044 144 I HN 0.309 nan 8.210 nan 0.000 0.408 145 D N 0.949 121.330 120.400 -0.033 0.000 2.221 145 D HA -0.152 4.488 4.640 0.000 0.000 0.204 145 D C 1.889 178.165 176.300 -0.039 0.000 0.982 145 D CA 1.064 55.042 54.000 -0.038 0.000 0.857 145 D CB -0.188 40.580 40.800 -0.054 0.000 0.934 145 D HN 0.248 nan 8.370 nan 0.000 0.475 146 K N -0.495 119.874 120.400 -0.052 0.000 2.444 146 K HA 0.170 4.490 4.320 0.000 0.000 0.193 146 K C 1.191 177.779 176.600 -0.021 0.000 1.024 146 K CA 0.484 56.741 56.287 -0.050 0.000 1.077 146 K CB 0.585 33.034 32.500 -0.085 0.000 0.833 146 K HN 0.160 nan 8.250 nan 0.000 0.517 147 G N 1.934 110.732 108.800 -0.004 0.000 2.160 147 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 147 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 147 G C 0.112 175.030 174.900 0.030 0.000 1.008 147 G CA 0.583 45.691 45.100 0.014 0.000 0.724 147 G HN 0.368 nan 8.290 nan 0.000 0.514 148 Q N -1.184 118.640 119.800 0.039 0.000 2.699 148 Q HA 0.865 5.205 4.340 0.000 0.000 0.240 148 Q C 0.234 176.305 176.000 0.118 0.000 1.033 148 Q CA 0.076 55.929 55.803 0.083 0.000 0.938 148 Q CB 1.635 30.434 28.738 0.103 0.000 1.312 148 Q HN 0.264 nan 8.270 nan 0.000 0.507 149 T N -0.300 114.356 114.554 0.171 0.000 2.903 149 T HA 0.575 4.925 4.350 0.000 0.000 0.299 149 T C -1.254 173.579 174.700 0.221 0.000 1.093 149 T CA -0.635 61.566 62.100 0.168 0.000 1.002 149 T CB 0.623 69.554 68.868 0.106 0.000 1.127 149 T HN 0.421 nan 8.240 nan 0.000 0.488 150 I N 4.916 125.600 120.570 0.191 0.000 2.308 150 I HA 0.281 4.451 4.170 0.000 0.000 0.293 150 I C -2.013 174.069 176.117 -0.058 0.000 1.078 150 I CA -2.039 59.309 61.300 0.081 0.000 1.292 150 I CB 0.989 39.103 38.000 0.191 0.000 1.423 150 I HN 0.428 nan 8.210 nan 0.000 0.493 151 P HA 0.016 nan 4.420 nan 0.000 0.268 151 P C 0.514 177.711 177.300 -0.172 0.000 1.208 151 P CA -0.079 62.911 63.100 -0.184 0.000 0.777 151 P CB 0.664 32.187 31.700 -0.296 0.000 0.875 152 E N 1.177 121.320 120.200 -0.094 0.000 2.204 152 E HA -0.214 4.136 4.350 0.000 0.000 0.195 152 E C 1.161 177.512 176.600 -0.415 0.000 0.990 152 E CA 1.366 57.664 56.400 -0.169 0.000 0.821 152 E CB -0.131 29.573 29.700 0.007 0.000 0.750 152 E HN 0.626 nan 8.360 nan 0.000 0.477 153 D N 0.590 120.797 120.400 -0.322 0.000 2.224 153 D HA -0.153 4.487 4.640 0.000 0.000 0.205 153 D C 1.755 177.798 176.300 -0.429 0.000 0.965 153 D CA 0.680 54.434 54.000 -0.410 0.000 0.852 153 D CB -0.169 40.556 40.800 -0.126 0.000 0.947 153 D HN 0.141 nan 8.370 nan 0.000 0.494 154 I N 0.600 120.954 120.570 -0.361 0.000 2.277 154 I HA -0.096 4.074 4.170 0.000 0.000 0.243 154 I C 2.605 178.553 176.117 -0.281 0.000 1.094 154 I CA 0.480 61.600 61.300 -0.300 0.000 1.393 154 I CB -0.933 36.849 38.000 -0.363 0.000 1.078 154 I HN 0.075 nan 8.210 nan 0.000 0.417 155 L N 0.833 121.882 121.223 -0.289 0.000 2.081 155 L HA -0.168 4.172 4.340 0.000 0.000 0.212 155 L C 2.667 179.336 176.870 -0.336 0.000 1.080 155 L CA 1.599 56.290 54.840 -0.248 0.000 0.754 155 L CB -1.160 40.723 42.059 -0.293 0.000 0.893 155 L HN 0.309 nan 8.230 nan 0.000 0.433 156 G N -0.354 108.054 108.800 -0.654 0.000 2.402 156 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 156 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 156 G C 1.692 176.259 174.900 -0.555 0.000 1.162 156 G CA 0.252 44.762 45.100 -0.983 0.000 0.777 156 G HN 0.144 nan 8.290 nan 0.000 0.539 157 K N 0.290 120.441 120.400 -0.414 0.000 2.147 157 K HA 0.067 4.387 4.320 0.000 0.000 0.205 157 K C 2.414 178.914 176.600 -0.167 0.000 1.049 157 K CA 0.477 56.616 56.287 -0.247 0.000 0.936 157 K CB -0.328 32.070 32.500 -0.170 0.000 0.722 157 K HN 0.402 nan 8.250 nan 0.000 0.446 158 I N 0.941 121.422 120.570 -0.149 0.000 2.142 158 I HA -0.277 3.893 4.170 0.000 0.000 0.240 158 I C 2.466 178.565 176.117 -0.031 0.000 1.078 158 I CA 1.292 62.550 61.300 -0.070 0.000 1.343 158 I CB -0.417 37.556 38.000 -0.045 0.000 1.046 158 I HN 0.049 nan 8.210 nan 0.000 0.405 159 A N 0.277 123.077 122.820 -0.033 0.000 1.933 159 A HA -0.140 4.180 4.320 0.000 0.000 0.218 159 A C 2.429 180.053 177.584 0.067 0.000 1.175 159 A CA 1.606 53.690 52.037 0.078 0.000 0.628 159 A CB -0.925 18.151 19.000 0.128 0.000 0.814 159 A HN 0.248 nan 8.150 nan 0.000 0.444 160 V N -0.076 119.769 119.914 -0.116 0.000 2.295 160 V HA -0.230 3.890 4.120 0.000 0.000 0.246 160 V C 2.808 178.824 176.094 -0.130 0.000 1.049 160 V CA 2.365 64.533 62.300 -0.220 0.000 1.024 160 V CB -0.804 30.706 31.823 -0.521 0.000 0.648 160 V HN 0.572 nan 8.190 nan 0.000 0.447 161 S N -0.113 115.523 115.700 -0.107 0.000 2.368 161 S HA -0.130 4.340 4.470 0.000 0.000 0.225 161 S C 1.870 176.433 174.600 -0.063 0.000 1.030 161 S CA 1.691 59.840 58.200 -0.085 0.000 0.999 161 S CB -0.351 62.924 63.200 0.126 0.000 0.844 161 S HN 0.511 nan 8.310 nan 0.000 0.459 162 I N 0.944 121.527 120.570 0.022 0.000 2.252 162 I HA -0.128 4.042 4.170 0.000 0.000 0.245 162 I C 2.146 178.290 176.117 0.044 0.000 1.102 162 I CA 0.832 62.161 61.300 0.048 0.000 1.385 162 I CB -0.374 37.674 38.000 0.080 0.000 1.064 162 I HN 0.150 nan 8.210 nan 0.000 0.414 163 V N 0.817 120.795 119.914 0.107 0.000 2.307 163 V HA -0.254 3.866 4.120 0.000 0.000 0.245 163 V C 2.404 178.481 176.094 -0.027 0.000 1.045 163 V CA 1.736 64.125 62.300 0.147 0.000 1.024 163 V CB -0.600 31.451 31.823 0.380 0.000 0.651 163 V HN 0.360 nan 8.190 nan 0.000 0.449 164 K N 0.086 120.414 120.400 -0.121 0.000 2.097 164 K HA -0.148 4.172 4.320 0.000 0.000 0.206 164 K C 2.261 178.743 176.600 -0.197 0.000 1.049 164 K CA 1.433 57.543 56.287 -0.294 0.000 0.933 164 K CB -0.348 31.633 32.500 -0.865 0.000 0.717 164 K HN 0.491 nan 8.250 nan 0.000 0.442 165 A N 1.304 124.045 122.820 -0.132 0.000 1.873 165 A HA -0.113 4.207 4.320 0.000 0.000 0.215 165 A C 2.098 179.705 177.584 0.039 0.000 1.186 165 A CA 1.149 53.218 52.037 0.053 0.000 0.616 165 A CB -0.570 18.500 19.000 0.117 0.000 0.823 165 A HN 0.150 nan 8.150 nan 0.000 0.442 166 L N -0.357 120.818 121.223 -0.081 0.000 2.141 166 L HA -0.186 4.154 4.340 0.000 0.000 0.209 166 L C 2.623 179.257 176.870 -0.393 0.000 1.094 166 L CA 1.709 56.441 54.840 -0.181 0.000 0.763 166 L CB -0.398 41.522 42.059 -0.232 0.000 0.908 166 L HN 0.693 nan 8.230 nan 0.000 0.437 167 E N -0.829 119.077 120.200 -0.490 0.000 2.170 167 E HA -0.258 4.092 4.350 0.000 0.000 0.191 167 E C 1.985 178.532 176.600 -0.088 0.000 0.981 167 E CA 1.255 57.389 56.400 -0.443 0.000 0.830 167 E CB -0.387 29.100 29.700 -0.354 0.000 0.775 167 E HN 0.501 nan 8.360 nan 0.000 0.470 168 H N 0.424 119.442 119.070 -0.087 0.000 2.352 168 H HA -0.016 4.540 4.556 -0.000 0.000 0.299 168 H C 1.743 177.083 175.328 0.020 0.000 1.097 168 H CA 2.304 58.351 56.048 -0.001 0.000 1.311 168 H CB -0.124 29.670 29.762 0.052 0.000 1.377 168 H HN 0.221 nan 8.280 nan 0.000 0.504 169 L N -0.647 120.617 121.223 0.069 0.000 2.056 169 L HA -0.172 4.168 4.340 0.000 0.000 0.207 169 L C 2.711 179.601 176.870 0.035 0.000 1.078 169 L CA 1.617 56.492 54.840 0.059 0.000 0.749 169 L CB -0.717 41.436 42.059 0.156 0.000 0.901 169 L HN 0.506 nan 8.230 nan 0.000 0.433 170 H N -0.003 119.042 119.070 -0.041 0.000 2.307 170 H HA -0.143 4.413 4.556 -0.000 0.000 0.303 170 H C 2.409 177.725 175.328 -0.020 0.000 1.073 170 H CA 1.916 57.967 56.048 0.005 0.000 1.338 170 H CB 0.347 30.146 29.762 0.062 0.000 1.389 170 H HN 0.361 nan 8.280 nan 0.000 0.503 171 S N -0.340 115.266 115.700 -0.155 0.000 2.425 171 S HA -0.013 4.457 4.470 0.000 0.000 0.225 171 S C 2.059 176.542 174.600 -0.194 0.000 1.024 171 S CA 0.621 58.691 58.200 -0.215 0.000 0.951 171 S CB 0.053 63.213 63.200 -0.067 0.000 0.796 171 S HN 0.267 nan 8.310 nan 0.000 0.498 172 K N 0.147 120.406 120.400 -0.234 0.000 2.262 172 K HA 0.401 4.721 4.320 0.000 0.000 0.200 172 K C 1.177 177.663 176.600 -0.190 0.000 1.049 172 K CA 0.560 56.695 56.287 -0.254 0.000 0.979 172 K CB 0.099 32.310 32.500 -0.482 0.000 0.773 172 K HN 0.317 nan 8.250 nan 0.000 0.474 173 L N -0.645 120.477 121.223 -0.168 0.000 3.217 173 L HA 0.173 4.513 4.340 0.000 0.000 0.288 173 L C -0.113 176.721 176.870 -0.059 0.000 1.202 173 L CA -0.129 54.656 54.840 -0.092 0.000 1.027 173 L CB 0.901 42.926 42.059 -0.057 0.000 1.427 173 L HN -0.073 nan 8.230 nan 0.000 0.600 174 S N 0.197 115.838 115.700 -0.098 0.000 3.477 174 S HA -0.142 4.328 4.470 0.000 0.000 0.357 174 S C 0.298 174.928 174.600 0.050 0.000 1.083 174 S CA 0.349 58.511 58.200 -0.064 0.000 1.042 174 S CB -1.279 61.889 63.200 -0.054 0.000 0.911 174 S HN 0.165 nan 8.310 nan 0.000 0.490 175 V N 1.351 121.311 119.914 0.078 0.000 2.509 175 V HA 0.450 4.570 4.120 0.000 0.000 0.284 175 V C 0.441 176.649 176.094 0.189 0.000 1.047 175 V CA -0.241 62.125 62.300 0.111 0.000 0.952 175 V CB 1.624 33.504 31.823 0.095 0.000 0.988 175 V HN 0.405 nan 8.190 nan 0.000 0.469 176 I N 4.062 124.734 120.570 0.170 0.000 2.362 176 I HA 0.317 4.487 4.170 0.000 0.000 0.289 176 I C 1.196 177.430 176.117 0.194 0.000 0.994 176 I CA -0.492 60.924 61.300 0.193 0.000 1.158 176 I CB 1.385 39.478 38.000 0.155 0.000 1.315 176 I HN 0.740 nan 8.210 nan 0.000 0.451 177 H N 7.155 126.311 119.070 0.143 0.000 2.293 177 H HA -0.017 4.539 4.556 0.000 0.000 0.300 177 H C 1.144 176.558 175.328 0.143 0.000 1.082 177 H CA 2.002 58.139 56.048 0.149 0.000 1.308 177 H CB 0.449 30.299 29.762 0.147 0.000 1.375 177 H HN 0.606 nan 8.280 nan 0.000 0.495 178 R N -0.793 119.925 120.500 0.363 0.000 3.840 178 R HA -0.141 4.199 4.340 0.000 0.000 0.464 178 R C -0.458 176.022 176.300 0.301 0.000 0.986 178 R CA 1.157 57.410 56.100 0.255 0.000 1.305 178 R CB -1.414 28.980 30.300 0.157 0.000 1.950 178 R HN 0.397 nan 8.270 nan 0.000 0.526 179 D N 0.650 121.370 120.400 0.534 0.000 2.992 179 D HA 0.132 4.772 4.640 0.000 0.000 0.372 179 D C -0.616 175.783 176.300 0.165 0.000 1.374 179 D CA 0.007 54.212 54.000 0.342 0.000 0.769 179 D CB 0.789 41.779 40.800 0.316 0.000 1.215 179 D HN -0.112 nan 8.370 nan 0.000 0.473 180 V N 2.406 122.332 119.914 0.020 0.000 2.479 180 V HA 0.184 4.304 4.120 0.000 0.000 0.281 180 V C 0.430 176.452 176.094 -0.121 0.000 1.031 180 V CA 0.560 62.778 62.300 -0.137 0.000 1.038 180 V CB 0.506 32.288 31.823 -0.067 0.000 0.981 180 V HN 0.272 nan 8.190 nan 0.000 0.478 181 K N 3.908 124.185 120.400 -0.206 0.000 2.642 181 K HA 0.485 4.805 4.320 0.000 0.000 0.290 181 K C -2.914 173.597 176.600 -0.148 0.000 1.006 181 K CA -1.583 54.470 56.287 -0.389 0.000 0.869 181 K CB 1.174 33.061 32.500 -1.022 0.000 1.499 181 K HN 0.050 nan 8.250 nan 0.000 0.403 182 P HA -0.253 nan 4.420 nan 0.000 0.216 182 P C 1.147 178.486 177.300 0.066 0.000 1.150 182 P CA 1.982 65.146 63.100 0.107 0.000 0.843 182 P CB 0.040 31.910 31.700 0.283 0.000 0.787 183 S N -1.768 113.942 115.700 0.017 0.000 2.515 183 S HA -0.065 4.405 4.470 0.000 0.000 0.231 183 S C 1.255 175.861 174.600 0.010 0.000 0.987 183 S CA 0.871 59.082 58.200 0.019 0.000 0.936 183 S CB -1.326 61.876 63.200 0.002 0.000 0.766 183 S HN 0.216 nan 8.310 nan 0.000 0.528 184 N N 0.547 119.244 118.700 -0.005 0.000 2.279 184 N HA 0.311 5.051 4.740 0.000 0.000 0.226 184 N C -1.232 174.295 175.510 0.029 0.000 1.126 184 N CA -0.151 52.914 53.050 0.025 0.000 0.846 184 N CB 1.063 39.591 38.487 0.068 0.000 1.050 184 N HN 0.183 nan 8.380 nan 0.000 0.502 185 V N 1.355 121.283 119.914 0.023 0.000 2.588 185 V HA 0.409 4.529 4.120 0.000 0.000 0.304 185 V C -0.679 175.424 176.094 0.014 0.000 1.042 185 V CA -0.875 61.438 62.300 0.021 0.000 0.877 185 V CB 2.006 33.843 31.823 0.024 0.000 0.996 185 V HN -0.008 nan 8.190 nan 0.000 0.425 186 L N 4.659 125.878 121.223 -0.005 0.000 2.330 186 L HA 0.694 5.034 4.340 0.000 0.000 0.271 186 L C -0.414 176.422 176.870 -0.058 0.000 1.013 186 L CA -0.304 54.520 54.840 -0.026 0.000 0.816 186 L CB 1.652 43.687 42.059 -0.040 0.000 1.287 186 L HN 0.657 nan 8.230 nan 0.000 0.435 187 I N 1.844 122.362 120.570 -0.086 0.000 2.865 187 I HA 0.560 4.730 4.170 0.000 0.000 0.302 187 I C -1.409 174.648 176.117 -0.100 0.000 1.140 187 I CA -0.391 60.826 61.300 -0.138 0.000 1.021 187 I CB 2.153 39.970 38.000 -0.305 0.000 1.233 187 I HN 0.863 nan 8.210 nan 0.000 0.427 188 N N 4.641 123.287 118.700 -0.089 0.000 2.509 188 N HA 0.494 5.234 4.740 0.000 0.000 0.280 188 N C -0.055 175.430 175.510 -0.041 0.000 1.306 188 N CA -0.283 52.736 53.050 -0.053 0.000 0.782 188 N CB 1.448 39.907 38.487 -0.046 0.000 1.493 188 N HN 0.565 nan 8.380 nan 0.000 0.498 189 A N -0.163 122.646 122.820 -0.018 0.000 2.121 189 A HA 0.064 4.384 4.320 0.000 0.000 0.218 189 A C 1.539 179.118 177.584 -0.009 0.000 1.154 189 A CA 0.721 52.755 52.037 -0.005 0.000 0.679 189 A CB -0.927 18.074 19.000 0.001 0.000 0.795 189 A HN 0.615 nan 8.150 nan 0.000 0.458 190 L N -1.147 120.063 121.223 -0.021 0.000 2.610 190 L HA 0.136 4.476 4.340 0.000 0.000 0.232 190 L C 1.741 178.596 176.870 -0.026 0.000 1.149 190 L CA 0.533 55.358 54.840 -0.024 0.000 0.872 190 L CB -0.314 41.725 42.059 -0.034 0.000 0.992 190 L HN 0.555 nan 8.230 nan 0.000 0.447 191 G N -0.240 108.543 108.800 -0.027 0.000 2.162 191 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 191 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 191 G C 0.177 175.047 174.900 -0.049 0.000 0.976 191 G CA -0.084 44.998 45.100 -0.031 0.000 0.655 191 G HN 0.468 nan 8.290 nan 0.000 0.533 192 Q N -0.237 119.528 119.800 -0.059 0.000 2.288 192 Q HA 0.573 4.913 4.340 0.000 0.000 0.254 192 Q C -0.013 175.949 176.000 -0.063 0.000 0.932 192 Q CA -0.438 55.325 55.803 -0.066 0.000 0.902 192 Q CB 2.313 30.996 28.738 -0.092 0.000 1.203 192 Q HN 0.196 nan 8.270 nan 0.000 0.415 193 V N 3.167 123.064 119.914 -0.028 0.000 2.417 193 V HA 0.460 4.580 4.120 0.000 0.000 0.291 193 V C -0.093 176.029 176.094 0.046 0.000 1.024 193 V CA -0.564 61.730 62.300 -0.009 0.000 0.861 193 V CB 1.134 32.959 31.823 0.003 0.000 0.985 193 V HN 0.707 nan 8.190 nan 0.000 0.436 197 D N 0.570 121.136 120.400 0.278 0.000 2.392 197 D HA 0.100 4.740 4.640 0.000 0.000 0.228 197 D C 0.164 176.525 176.300 0.102 0.000 1.003 197 D CA 0.821 54.998 54.000 0.295 0.000 0.917 197 D CB -0.085 40.902 40.800 0.311 0.000 0.890 197 D HN 0.579 nan 8.370 nan 0.000 0.532 198 F N -4.205 115.666 119.950 -0.132 0.000 2.711 198 F HA 0.630 5.157 4.527 -0.000 0.000 0.313 198 F C 0.449 176.216 175.800 -0.055 0.000 1.141 198 F CA -1.771 56.009 58.000 -0.368 0.000 0.941 198 F CB 0.824 39.685 39.000 -0.231 0.000 1.349 198 F HN -0.263 nan 8.300 nan 0.000 0.464 199 G N 1.627 110.492 108.800 0.108 0.000 3.003 199 G HA2 0.207 4.167 3.960 0.000 0.000 0.266 199 G HA3 0.207 4.167 3.960 0.000 0.000 0.266 199 G C 0.534 175.534 174.900 0.167 0.000 0.755 199 G CA 0.192 45.379 45.100 0.144 0.000 2.061 199 G HN 0.733 nan 8.290 nan 0.000 0.599 200 I N 1.790 122.285 120.570 -0.124 0.000 2.361 200 I HA -0.175 3.995 4.170 0.000 0.000 0.251 200 I C 2.795 179.013 176.117 0.169 0.000 1.133 200 I CA 1.980 63.291 61.300 0.019 0.000 1.413 200 I CB -0.011 37.829 38.000 -0.267 0.000 1.073 200 I HN 0.406 nan 8.210 nan 0.000 0.424 201 S N 0.058 115.796 115.700 0.063 0.000 2.382 201 S HA -0.090 4.380 4.470 0.000 0.000 0.228 201 S C 2.314 176.907 174.600 -0.012 0.000 1.027 201 S CA 0.863 59.085 58.200 0.036 0.000 0.991 201 S CB -1.769 61.438 63.200 0.013 0.000 0.823 201 S HN 0.494 nan 8.310 nan 0.000 0.469 202 G N 0.010 108.753 108.800 -0.095 0.000 2.485 202 G HA2 -0.162 3.798 3.960 0.000 0.000 0.221 202 G HA3 -0.162 3.798 3.960 0.000 0.000 0.221 202 G C 1.027 175.734 174.900 -0.322 0.000 1.115 202 G CA 0.917 45.868 45.100 -0.248 0.000 0.751 202 G HN 0.679 nan 8.290 nan 0.000 0.567 203 Y N -0.887 119.424 120.300 0.018 0.000 2.517 203 Y HA 0.341 4.891 4.550 -0.000 0.000 0.281 203 Y C 0.812 176.705 175.900 -0.012 0.000 1.125 203 Y CA -0.471 57.635 58.100 0.010 0.000 1.283 203 Y CB 0.224 38.702 38.460 0.029 0.000 1.042 203 Y HN -0.021 nan 8.280 nan 0.000 0.547 204 L N 0.601 121.890 121.223 0.110 0.000 2.292 204 L HA 0.224 4.564 4.340 0.000 0.000 0.284 204 L C 0.051 176.927 176.870 0.010 0.000 1.065 204 L CA -1.061 53.816 54.840 0.062 0.000 0.806 204 L CB 0.877 42.982 42.059 0.078 0.000 1.175 204 L HN -0.193 nan 8.230 nan 0.000 0.431 205 V N 3.349 123.246 119.914 -0.028 0.000 2.752 205 V HA -0.065 4.055 4.120 0.000 0.000 0.306 205 V C 0.357 176.446 176.094 -0.008 0.000 1.099 205 V CA 0.219 62.498 62.300 -0.035 0.000 1.240 205 V CB 0.340 32.121 31.823 -0.070 0.000 0.887 205 V HN 0.780 nan 8.190 nan 0.000 0.499 206 D N 1.737 122.133 120.400 -0.007 0.000 2.467 206 D HA 0.385 5.025 4.640 0.000 0.000 0.245 206 D C -0.483 175.819 176.300 0.003 0.000 1.038 206 D CA -0.694 53.307 54.000 0.002 0.000 1.038 206 D CB 1.533 42.331 40.800 -0.003 0.000 1.278 206 D HN 0.809 nan 8.370 nan 0.000 0.564 207 D N 0.193 120.596 120.400 0.006 0.000 2.424 207 D HA 0.221 4.861 4.640 0.000 0.000 0.244 207 D C 0.376 176.677 176.300 0.002 0.000 1.134 207 D CA -0.608 53.397 54.000 0.007 0.000 0.881 207 D CB 0.760 41.564 40.800 0.008 0.000 1.191 207 D HN 0.180 nan 8.370 nan 0.000 0.445 218 P HA 0.149 nan 4.420 nan 0.000 0.275 218 P C -1.155 176.252 177.300 0.177 0.000 1.276 218 P CA 0.432 63.561 63.100 0.048 0.000 0.782 218 P CB -0.010 31.693 31.700 0.006 0.000 0.851 222 P HA -0.172 nan 4.420 nan 0.000 0.216 222 P C 0.793 177.913 177.300 -0.300 0.000 1.153 222 P CA 2.182 64.997 63.100 -0.475 0.000 0.858 222 P CB 0.174 31.594 31.700 -0.467 0.000 0.789 223 E N -1.146 118.884 120.200 -0.283 0.000 2.347 223 E HA -0.084 4.266 4.350 0.000 0.000 0.196 223 E C 1.938 178.459 176.600 -0.131 0.000 1.008 223 E CA 0.731 57.031 56.400 -0.167 0.000 0.852 223 E CB -0.659 28.962 29.700 -0.131 0.000 0.783 223 E HN 0.225 nan 8.360 nan 0.000 0.505 224 R N 0.076 120.484 120.500 -0.153 0.000 2.127 224 R HA 0.171 4.511 4.340 0.000 0.000 0.217 224 R C 2.171 178.424 176.300 -0.079 0.000 1.074 224 R CA 0.614 56.660 56.100 -0.090 0.000 0.991 224 R CB -0.137 30.121 30.300 -0.069 0.000 0.895 224 R HN 0.288 nan 8.270 nan 0.000 0.450 225 I N 0.574 121.076 120.570 -0.114 0.000 2.277 225 I HA -0.179 3.991 4.170 0.000 0.000 0.243 225 I C 0.803 176.877 176.117 -0.072 0.000 1.094 225 I CA 0.990 62.236 61.300 -0.091 0.000 1.393 225 I CB -0.039 37.885 38.000 -0.127 0.000 1.078 225 I HN -0.001 nan 8.210 nan 0.000 0.417 226 N N 0.991 119.637 118.700 -0.090 0.000 2.757 226 N HA 0.220 4.960 4.740 0.000 0.000 0.296 226 N C -2.479 172.994 175.510 -0.062 0.000 1.874 226 N CA -1.934 51.077 53.050 -0.066 0.000 0.885 226 N CB 0.376 38.819 38.487 -0.073 0.000 1.242 226 N HN -0.022 nan 8.380 nan 0.000 0.488 227 P HA 0.105 nan 4.420 nan 0.000 0.269 227 P C -0.376 176.905 177.300 -0.032 0.000 1.215 227 P CA 0.169 63.242 63.100 -0.044 0.000 0.780 227 P CB 1.319 32.999 31.700 -0.033 0.000 0.898 228 E N 0.919 121.101 120.200 -0.030 0.000 2.280 228 E HA 0.168 4.518 4.350 0.000 0.000 0.261 228 E C 1.478 178.068 176.600 -0.016 0.000 1.088 228 E CA -1.037 55.350 56.400 -0.022 0.000 0.915 228 E CB 0.905 30.591 29.700 -0.023 0.000 1.141 228 E HN 0.350 nan 8.360 nan 0.000 0.433 229 L N 1.428 122.644 121.223 -0.012 0.000 2.010 229 L HA -0.276 4.064 4.340 0.000 0.000 0.219 229 L C 1.762 178.627 176.870 -0.009 0.000 1.077 229 L CA 1.762 56.597 54.840 -0.009 0.000 0.773 229 L CB -0.646 41.409 42.059 -0.007 0.000 0.892 229 L HN 0.601 nan 8.230 nan 0.000 0.436 230 N N 0.556 119.250 118.700 -0.010 0.000 2.627 230 N HA -0.138 4.602 4.740 0.000 0.000 0.196 230 N C 0.926 176.430 175.510 -0.011 0.000 1.268 230 N CA 0.012 53.057 53.050 -0.009 0.000 0.904 230 N CB -0.334 38.147 38.487 -0.010 0.000 1.016 230 N HN 0.556 nan 8.380 nan 0.000 0.448 231 Q N 1.787 121.579 119.800 -0.013 0.000 2.858 231 Q HA -0.110 4.230 4.340 0.000 0.000 0.253 231 Q C -0.696 175.299 176.000 -0.008 0.000 1.191 231 Q CA 0.800 56.594 55.803 -0.015 0.000 1.077 231 Q CB 0.580 29.308 28.738 -0.017 0.000 1.356 231 Q HN 0.229 nan 8.270 nan 0.000 0.576 236 V N 2.257 122.110 119.914 -0.102 0.000 2.720 236 V HA 0.075 4.195 4.120 0.000 0.000 0.256 236 V C 2.001 178.009 176.094 -0.144 0.000 1.082 236 V CA 1.384 63.606 62.300 -0.130 0.000 1.101 236 V CB -0.742 30.888 31.823 -0.323 0.000 0.693 236 V HN 0.707 nan 8.190 nan 0.000 0.479 237 K N 0.895 121.221 120.400 -0.124 0.000 2.362 237 K HA 0.066 4.387 4.320 0.000 0.000 0.200 237 K C 2.308 178.906 176.600 -0.003 0.000 1.046 237 K CA 1.320 57.548 56.287 -0.098 0.000 0.952 237 K CB -0.443 32.012 32.500 -0.074 0.000 0.753 237 K HN 0.577 nan 8.250 nan 0.000 0.466 238 S N 1.279 116.990 115.700 0.018 0.000 2.395 238 S HA -0.070 4.400 4.470 0.000 0.000 0.225 238 S C 1.252 175.945 174.600 0.156 0.000 1.027 238 S CA 0.868 59.112 58.200 0.073 0.000 0.965 238 S CB 0.014 63.239 63.200 0.042 0.000 0.812 238 S HN 0.251 nan 8.310 nan 0.000 0.482 239 D N 1.544 122.025 120.400 0.135 0.000 2.144 239 D HA 0.021 4.661 4.640 0.000 0.000 0.200 239 D C 1.766 178.162 176.300 0.159 0.000 0.978 239 D CA 0.709 54.815 54.000 0.177 0.000 0.833 239 D CB -0.247 40.688 40.800 0.225 0.000 0.961 239 D HN 0.359 nan 8.370 nan 0.000 0.470 240 I N 0.267 120.877 120.570 0.068 0.000 2.226 240 I HA -0.223 3.947 4.170 0.000 0.000 0.245 240 I C 2.510 178.660 176.117 0.056 0.000 1.100 240 I CA 0.693 61.991 61.300 -0.004 0.000 1.374 240 I CB -0.232 37.658 38.000 -0.184 0.000 1.057 240 I HN 0.189 nan 8.210 nan 0.000 0.413 241 W N 2.201 123.470 121.300 -0.052 0.000 2.304 241 W HA -0.281 4.379 4.660 0.000 0.000 0.315 241 W C 2.519 179.065 176.519 0.045 0.000 1.233 241 W CA 2.240 59.575 57.345 -0.017 0.000 1.261 241 W CB -0.464 28.996 29.460 -0.000 0.000 1.150 241 W HN 0.118 nan 8.180 nan 0.000 0.494 242 S N 1.223 117.134 115.700 0.351 0.000 2.382 242 S HA -0.228 4.242 4.470 0.000 0.000 0.228 242 S C 1.722 176.412 174.600 0.150 0.000 1.027 242 S CA 1.427 59.812 58.200 0.308 0.000 0.991 242 S CB -0.883 62.512 63.200 0.326 0.000 0.823 242 S HN 0.303 nan 8.310 nan 0.000 0.469 243 L N 2.406 123.690 121.223 0.101 0.000 2.042 243 L HA -0.040 4.300 4.340 0.000 0.000 0.210 243 L C 2.227 179.107 176.870 0.016 0.000 1.076 243 L CA 2.150 57.040 54.840 0.083 0.000 0.749 243 L CB -1.324 40.805 42.059 0.116 0.000 0.893 243 L HN 0.287 nan 8.230 nan 0.000 0.432 244 G N -0.067 108.662 108.800 -0.118 0.000 2.418 244 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 244 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 244 G C 1.528 176.253 174.900 -0.292 0.000 1.158 244 G CA 0.938 45.883 45.100 -0.257 0.000 0.771 244 G HN 0.392 nan 8.290 nan 0.000 0.545 245 I N 1.516 121.904 120.570 -0.303 0.000 2.286 245 I HA -0.060 4.110 4.170 0.000 0.000 0.248 245 I C 1.860 177.960 176.117 -0.029 0.000 1.115 245 I CA 0.756 61.921 61.300 -0.225 0.000 1.392 245 I CB -1.591 36.372 38.000 -0.061 0.000 1.065 245 I HN 0.038 nan 8.210 nan 0.000 0.418 249 E N 2.399 122.464 120.200 -0.225 0.000 2.065 249 E HA -0.239 4.111 4.350 0.000 0.000 0.201 249 E C 2.099 178.482 176.600 -0.361 0.000 1.016 249 E CA 2.180 58.447 56.400 -0.222 0.000 0.818 249 E CB -0.041 29.638 29.700 -0.034 0.000 0.749 249 E HN 0.436 nan 8.360 nan 0.000 0.453 250 L N -0.074 121.003 121.223 -0.243 0.000 2.131 250 L HA -0.166 4.174 4.340 0.000 0.000 0.210 250 L C 2.575 179.382 176.870 -0.105 0.000 1.092 250 L CA 1.012 55.732 54.840 -0.201 0.000 0.759 250 L CB -0.403 41.658 42.059 0.004 0.000 0.903 250 L HN 0.243 nan 8.230 nan 0.000 0.435 251 A N 0.633 123.400 122.820 -0.088 0.000 1.903 251 A HA -0.037 4.283 4.320 0.000 0.000 0.213 251 A C 2.061 179.668 177.584 0.039 0.000 1.185 251 A CA 1.225 53.251 52.037 -0.019 0.000 0.628 251 A CB -0.389 18.431 19.000 -0.300 0.000 0.830 251 A HN 0.528 nan 8.150 nan 0.000 0.446 252 I N -4.172 116.349 120.570 -0.082 0.000 3.883 252 I HA 0.342 4.512 4.170 0.000 0.000 0.326 252 I C 0.063 176.168 176.117 -0.020 0.000 1.283 252 I CA -0.070 61.233 61.300 0.004 0.000 1.161 252 I CB 0.086 38.056 38.000 -0.051 0.000 1.012 252 I HN 0.095 nan 8.210 nan 0.000 0.421 253 L N 1.928 123.073 121.223 -0.131 0.000 3.865 253 L HA -0.250 4.090 4.340 0.000 0.000 0.408 253 L C 0.014 176.917 176.870 0.055 0.000 1.209 253 L CA 0.927 55.693 54.840 -0.123 0.000 0.940 253 L CB -1.941 40.178 42.059 0.099 0.000 1.971 253 L HN 0.795 nan 8.230 nan 0.000 0.899 254 R N -1.968 118.522 120.500 -0.017 0.000 2.712 254 R HA 0.537 4.877 4.340 0.000 0.000 0.272 254 R C -0.756 175.610 176.300 0.110 0.000 1.032 254 R CA -1.101 55.092 56.100 0.154 0.000 0.874 254 R CB 0.880 31.260 30.300 0.133 0.000 1.256 254 R HN -0.135 nan 8.270 nan 0.000 0.468 255 F N 3.421 123.420 119.950 0.081 0.000 2.538 255 F HA 0.276 4.803 4.527 0.000 0.000 0.371 255 F C -1.550 174.235 175.800 -0.025 0.000 1.087 255 F CA -1.959 56.058 58.000 0.030 0.000 1.250 255 F CB 0.969 40.001 39.000 0.052 0.000 1.110 255 F HN 0.478 nan 8.300 nan 0.000 0.570 256 P HA -0.023 nan 4.420 nan 0.000 0.249 256 P C -1.102 175.831 177.300 -0.613 0.000 1.229 256 P CA 0.844 63.563 63.100 -0.636 0.000 0.788 256 P CB -0.125 31.137 31.700 -0.730 0.000 1.072 257 Y N 0.272 120.297 120.300 -0.458 0.000 2.446 257 Y HA 0.277 4.827 4.550 0.000 0.000 0.338 257 Y C 0.931 176.910 175.900 0.131 0.000 1.055 257 Y CA -0.885 57.167 58.100 -0.080 0.000 1.101 257 Y CB 0.905 39.391 38.460 0.045 0.000 1.221 257 Y HN -0.232 nan 8.280 nan 0.000 0.460 258 D N 0.384 120.975 120.400 0.318 0.000 2.372 258 D HA 0.083 4.723 4.640 0.000 0.000 0.243 258 D C 0.173 176.676 176.300 0.340 0.000 1.121 258 D CA 0.171 54.373 54.000 0.336 0.000 0.898 258 D CB 1.231 42.279 40.800 0.415 0.000 1.202 258 D HN 0.565 nan 8.370 nan 0.000 0.428 259 S N 0.157 115.995 115.700 0.230 0.000 2.552 259 S HA 0.130 4.600 4.470 0.000 0.000 0.246 259 S C -0.116 174.534 174.600 0.082 0.000 1.019 259 S CA -0.927 57.352 58.200 0.132 0.000 1.045 259 S CB -0.358 62.869 63.200 0.046 0.000 0.784 259 S HN 0.335 nan 8.310 nan 0.000 0.453 260 W N 2.076 123.411 121.300 0.058 0.000 2.158 260 W HA 0.513 5.173 4.660 -0.000 0.000 0.339 260 W C 1.343 177.883 176.519 0.034 0.000 1.294 260 W CA 1.635 59.006 57.345 0.042 0.000 1.231 260 W CB -0.132 29.352 29.460 0.040 0.000 1.143 260 W HN 0.740 nan 8.180 nan 0.000 0.571 261 G N 1.025 109.975 108.800 0.250 0.000 2.698 261 G HA2 -0.239 3.721 3.960 0.000 0.000 0.233 261 G HA3 -0.239 3.721 3.960 0.000 0.000 0.233 261 G C -0.106 174.861 174.900 0.112 0.000 1.352 261 G CA -0.541 44.668 45.100 0.181 0.000 0.879 261 G HN 0.595 nan 8.290 nan 0.000 0.567 262 T N 2.332 116.957 114.554 0.118 0.000 2.900 262 T HA 0.421 4.771 4.350 0.000 0.000 0.307 262 T C -0.531 174.228 174.700 0.097 0.000 1.065 262 T CA 0.177 62.345 62.100 0.113 0.000 1.105 262 T CB 1.037 70.002 68.868 0.161 0.000 0.979 262 T HN 0.400 nan 8.240 nan 0.000 0.544 263 P HA -0.045 nan 4.420 nan 0.000 0.217 263 P C 1.349 178.695 177.300 0.078 0.000 1.150 263 P CA 0.681 63.816 63.100 0.059 0.000 0.832 263 P CB -0.068 31.662 31.700 0.050 0.000 0.787 264 F N 1.301 121.250 119.950 -0.002 0.000 2.065 264 F HA -0.258 4.269 4.527 0.000 0.000 0.298 264 F C 2.186 177.984 175.800 -0.003 0.000 1.112 264 F CA 1.850 59.847 58.000 -0.005 0.000 1.212 264 F CB -1.015 37.984 39.000 -0.002 0.000 0.975 264 F HN -0.116 nan 8.300 nan 0.000 0.476 265 Q N -0.257 119.529 119.800 -0.024 0.000 2.135 265 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 265 Q C 2.222 178.146 176.000 -0.128 0.000 0.981 265 Q CA 2.059 57.801 55.803 -0.101 0.000 0.856 265 Q CB -0.380 28.406 28.738 0.080 0.000 0.902 265 Q HN 0.627 nan 8.270 nan 0.000 0.425 266 Q N 0.190 119.948 119.800 -0.069 0.000 2.119 266 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 266 Q C 2.084 177.978 176.000 -0.176 0.000 0.972 266 Q CA 0.870 56.627 55.803 -0.077 0.000 0.847 266 Q CB 0.033 28.755 28.738 -0.028 0.000 0.903 266 Q HN 0.379 nan 8.270 nan 0.000 0.433 267 L N 0.973 122.073 121.223 -0.205 0.000 2.109 267 L HA -0.177 4.163 4.340 0.000 0.000 0.207 267 L C 2.368 179.058 176.870 -0.300 0.000 1.086 267 L CA 1.167 55.870 54.840 -0.229 0.000 0.760 267 L CB -0.350 41.602 42.059 -0.178 0.000 0.910 267 L HN 0.244 nan 8.230 nan 0.000 0.437 268 K N 0.013 120.161 120.400 -0.421 0.000 2.097 268 K HA -0.266 4.054 4.320 0.000 0.000 0.205 268 K C 1.983 178.450 176.600 -0.222 0.000 1.050 268 K CA 1.394 57.464 56.287 -0.362 0.000 0.938 268 K CB -0.438 31.787 32.500 -0.457 0.000 0.718 268 K HN 0.276 nan 8.250 nan 0.000 0.442 269 Q N 1.585 121.268 119.800 -0.194 0.000 2.096 269 Q HA -0.190 4.150 4.340 0.000 0.000 0.208 269 Q C 2.084 178.003 176.000 -0.135 0.000 0.993 269 Q CA 2.260 57.997 55.803 -0.111 0.000 0.862 269 Q CB -0.125 28.572 28.738 -0.068 0.000 0.915 269 Q HN 0.274 nan 8.270 nan 0.000 0.416 270 V N 0.435 120.162 119.914 -0.313 0.000 2.295 270 V HA -0.230 3.890 4.120 0.000 0.000 0.246 270 V C 2.357 178.378 176.094 -0.122 0.000 1.049 270 V CA 1.624 63.741 62.300 -0.305 0.000 1.024 270 V CB -0.699 30.887 31.823 -0.395 0.000 0.648 270 V HN 0.574 nan 8.190 nan 0.000 0.447 271 V N -0.350 119.467 119.914 -0.161 0.000 2.427 271 V HA -0.196 3.924 4.120 0.000 0.000 0.248 271 V C 2.073 178.121 176.094 -0.076 0.000 1.051 271 V CA 2.390 64.609 62.300 -0.134 0.000 1.048 271 V CB -0.333 31.405 31.823 -0.142 0.000 0.666 271 V HN 0.678 nan 8.190 nan 0.000 0.456 272 E N -0.279 119.883 120.200 -0.062 0.000 2.251 272 E HA 0.117 4.468 4.350 0.000 0.000 0.194 272 E C 0.788 177.392 176.600 0.007 0.000 0.964 272 E CA 0.180 56.561 56.400 -0.032 0.000 0.868 272 E CB 0.200 29.874 29.700 -0.044 0.000 0.828 272 E HN 0.742 nan 8.360 nan 0.000 0.481 273 E N 1.401 121.624 120.200 0.038 0.000 2.312 273 E HA 0.212 4.562 4.350 0.000 0.000 0.259 273 E C -2.425 174.240 176.600 0.108 0.000 1.122 273 E CA -2.097 54.344 56.400 0.069 0.000 0.922 273 E CB 0.502 30.257 29.700 0.092 0.000 1.109 273 E HN -0.086 nan 8.360 nan 0.000 0.442 274 P HA -0.012 nan 4.420 nan 0.000 0.272 274 P C -0.811 176.552 177.300 0.104 0.000 1.240 274 P CA -0.276 62.868 63.100 0.075 0.000 0.791 274 P CB 0.527 32.237 31.700 0.018 0.000 0.978 275 S N 0.627 116.383 115.700 0.093 0.000 2.592 275 S HA 0.423 4.893 4.470 0.000 0.000 0.271 275 S C -2.337 172.135 174.600 -0.213 0.000 1.326 275 S CA -1.173 57.037 58.200 0.016 0.000 1.024 275 S CB -0.764 62.433 63.200 -0.005 0.000 0.921 275 S HN 0.241 nan 8.310 nan 0.000 0.527 276 P HA 0.138 nan 4.420 nan 0.000 0.266 276 P C -0.677 176.402 177.300 -0.369 0.000 1.193 276 P CA 0.063 62.881 63.100 -0.470 0.000 0.770 276 P CB 0.242 31.546 31.700 -0.660 0.000 0.836 277 Q N 0.807 120.425 119.800 -0.303 0.000 2.413 277 Q HA 0.494 4.834 4.340 0.000 0.000 0.276 277 Q C -1.033 174.796 176.000 -0.285 0.000 1.099 277 Q CA -1.202 54.439 55.803 -0.269 0.000 0.814 277 Q CB 1.837 30.465 28.738 -0.183 0.000 1.379 277 Q HN 0.224 nan 8.270 nan 0.000 0.436 278 L N 3.094 124.118 121.223 -0.332 0.000 2.349 278 L HA 0.350 4.690 4.340 0.000 0.000 0.275 278 L C -2.262 174.532 176.870 -0.127 0.000 1.115 278 L CA -1.634 52.992 54.840 -0.356 0.000 0.820 278 L CB 0.398 42.091 42.059 -0.610 0.000 1.135 278 L HN 0.427 nan 8.230 nan 0.000 0.445 279 P HA 0.181 nan 4.420 nan 0.000 0.276 279 P C -0.105 177.279 177.300 0.139 0.000 1.243 279 P CA -0.282 62.863 63.100 0.076 0.000 0.768 279 P CB 0.938 32.697 31.700 0.098 0.000 0.856 280 A N 3.511 126.365 122.820 0.057 0.000 2.070 280 A HA -0.168 4.152 4.320 0.000 0.000 0.220 280 A C 1.246 178.857 177.584 0.045 0.000 1.159 280 A CA 1.644 53.714 52.037 0.056 0.000 0.656 280 A CB -0.823 18.190 19.000 0.021 0.000 0.800 280 A HN 0.583 nan 8.150 nan 0.000 0.453 281 D N -1.397 119.011 120.400 0.014 0.000 2.349 281 D HA 0.063 4.703 4.640 0.000 0.000 0.214 281 D C 1.166 177.416 176.300 -0.083 0.000 1.063 281 D CA 0.347 54.335 54.000 -0.020 0.000 0.847 281 D CB 0.028 40.815 40.800 -0.022 0.000 0.933 281 D HN 0.416 nan 8.370 nan 0.000 0.513 282 K N -0.801 119.514 120.400 -0.141 0.000 2.367 282 K HA 0.200 4.520 4.320 0.000 0.000 0.195 282 K C -0.421 175.758 176.600 -0.701 0.000 1.060 282 K CA 0.112 56.137 56.287 -0.437 0.000 1.022 282 K CB 0.805 32.964 32.500 -0.569 0.000 0.894 282 K HN 0.056 nan 8.250 nan 0.000 0.540 283 F N 1.001 120.968 119.950 0.029 0.000 2.577 283 F HA 0.184 4.711 4.527 0.000 0.000 0.318 283 F C 0.608 176.467 175.800 0.099 0.000 1.065 283 F CA -1.357 56.695 58.000 0.086 0.000 0.929 283 F CB 1.389 40.422 39.000 0.053 0.000 1.237 283 F HN -0.173 nan 8.300 nan 0.000 0.468 284 S N 1.030 116.942 115.700 0.355 0.000 2.559 284 S HA 0.242 4.712 4.470 0.000 0.000 0.282 284 S C 1.062 175.804 174.600 0.237 0.000 1.336 284 S CA -0.179 58.182 58.200 0.269 0.000 1.037 284 S CB 1.028 64.416 63.200 0.312 0.000 0.853 284 S HN 0.905 nan 8.310 nan 0.000 0.523 285 A N 2.123 125.046 122.820 0.171 0.000 1.933 285 A HA -0.054 4.266 4.320 0.000 0.000 0.218 285 A C 2.033 179.723 177.584 0.177 0.000 1.175 285 A CA 1.702 53.819 52.037 0.134 0.000 0.628 285 A CB -1.064 17.995 19.000 0.098 0.000 0.814 285 A HN 0.929 nan 8.150 nan 0.000 0.444 286 E N -1.117 119.233 120.200 0.249 0.000 2.110 286 E HA -0.125 4.225 4.350 0.000 0.000 0.193 286 E C 1.644 178.501 176.600 0.428 0.000 0.988 286 E CA 1.254 57.873 56.400 0.367 0.000 0.804 286 E CB -0.326 29.611 29.700 0.395 0.000 0.745 286 E HN 0.649 nan 8.360 nan 0.000 0.458 287 F N 0.508 120.486 119.950 0.047 0.000 2.163 287 F HA -0.085 4.442 4.527 -0.000 0.000 0.297 287 F C 1.885 177.529 175.800 -0.259 0.000 1.094 287 F CA 0.602 58.300 58.000 -0.503 0.000 1.290 287 F CB -0.490 38.211 39.000 -0.497 0.000 1.017 287 F HN -0.164 nan 8.300 nan 0.000 0.483 288 V N 0.459 120.280 119.914 -0.156 0.000 2.332 288 V HA -0.319 3.801 4.120 0.000 0.000 0.248 288 V C 2.100 178.111 176.094 -0.139 0.000 1.055 288 V CA 2.379 64.539 62.300 -0.234 0.000 1.038 288 V CB -0.816 30.966 31.823 -0.069 0.000 0.651 288 V HN 0.296 nan 8.190 nan 0.000 0.450 289 D N -1.066 119.349 120.400 0.025 0.000 2.224 289 D HA -0.166 4.474 4.640 0.000 0.000 0.205 289 D C 1.863 178.191 176.300 0.047 0.000 0.965 289 D CA 0.756 54.806 54.000 0.082 0.000 0.852 289 D CB -0.092 40.836 40.800 0.213 0.000 0.947 289 D HN 0.397 nan 8.370 nan 0.000 0.494 290 F N 0.415 120.273 119.950 -0.155 0.000 2.113 290 F HA -0.118 4.409 4.527 -0.000 0.000 0.297 290 F C 2.289 177.878 175.800 -0.352 0.000 1.103 290 F CA 1.416 59.142 58.000 -0.456 0.000 1.248 290 F CB -0.624 38.150 39.000 -0.378 0.000 0.999 290 F HN -0.127 nan 8.300 nan 0.000 0.475 291 T N -0.161 114.289 114.554 -0.173 0.000 2.746 291 T HA -0.191 4.159 4.350 0.000 0.000 0.267 291 T C 2.163 176.655 174.700 -0.346 0.000 1.039 291 T CA 1.803 63.711 62.100 -0.321 0.000 1.142 291 T CB -0.559 68.011 68.868 -0.498 0.000 0.866 291 T HN 0.470 nan 8.240 nan 0.000 0.444 292 S N 1.173 116.708 115.700 -0.275 0.000 2.428 292 S HA -0.057 4.413 4.470 0.000 0.000 0.230 292 S C 1.979 176.461 174.600 -0.197 0.000 1.014 292 S CA 0.342 58.408 58.200 -0.223 0.000 0.957 292 S CB -0.289 62.816 63.200 -0.158 0.000 0.784 292 S HN 0.308 nan 8.310 nan 0.000 0.499 293 Q N 0.964 120.629 119.800 -0.224 0.000 2.084 293 Q HA -0.016 4.324 4.340 0.000 0.000 0.202 293 Q C 2.531 178.380 176.000 -0.251 0.000 0.978 293 Q CA 1.347 57.020 55.803 -0.217 0.000 0.844 293 Q CB -1.166 27.422 28.738 -0.250 0.000 0.898 293 Q HN 0.666 nan 8.270 nan 0.000 0.426 294 C N 0.239 119.323 119.300 -0.361 0.000 2.425 294 C HA -0.065 4.395 4.460 0.000 0.000 0.277 294 C C 2.381 177.242 174.990 -0.215 0.000 1.280 294 C CA 0.404 59.240 59.018 -0.304 0.000 1.744 294 C CB -0.881 26.640 27.740 -0.365 0.000 1.989 294 C HN 0.376 nan 8.230 nan 0.000 0.491 295 L N 0.332 121.381 121.223 -0.290 0.000 2.653 295 L HA 0.107 4.447 4.340 0.000 0.000 0.231 295 L C 0.399 177.265 176.870 -0.008 0.000 1.153 295 L CA 0.033 54.649 54.840 -0.374 0.000 0.933 295 L CB -0.411 41.296 42.059 -0.585 0.000 1.175 295 L HN 0.153 nan 8.230 nan 0.000 0.473 296 K N 1.583 122.011 120.400 0.046 0.000 2.466 296 K HA -0.058 4.262 4.320 0.000 0.000 0.278 296 K C 1.110 177.855 176.600 0.242 0.000 1.048 296 K CA 0.213 56.558 56.287 0.097 0.000 1.088 296 K CB 0.593 33.115 32.500 0.037 0.000 0.884 296 K HN -0.014 nan 8.250 nan 0.000 0.478 297 K N 1.389 121.914 120.400 0.208 0.000 2.152 297 K HA -0.164 4.156 4.320 0.000 0.000 0.206 297 K C 0.777 177.398 176.600 0.035 0.000 1.048 297 K CA 0.965 57.352 56.287 0.167 0.000 0.933 297 K CB -0.070 32.488 32.500 0.096 0.000 0.721 297 K HN 0.525 nan 8.250 nan 0.000 0.447 298 N N 0.352 119.071 118.700 0.030 0.000 2.425 298 N HA 0.007 4.747 4.740 0.000 0.000 0.268 298 N C 0.415 175.923 175.510 -0.004 0.000 0.991 298 N CA 0.040 53.084 53.050 -0.008 0.000 0.931 298 N CB 1.529 40.011 38.487 -0.009 0.000 1.130 298 N HN -0.074 nan 8.380 nan 0.000 0.493 299 S N 3.240 118.925 115.700 -0.026 0.000 2.489 299 S HA 0.006 4.476 4.470 0.000 0.000 0.228 299 S C 1.282 175.865 174.600 -0.028 0.000 0.995 299 S CA 0.466 58.655 58.200 -0.019 0.000 0.934 299 S CB -0.091 63.085 63.200 -0.041 0.000 0.771 299 S HN 0.624 nan 8.310 nan 0.000 0.522 300 K N 1.128 121.511 120.400 -0.028 0.000 2.362 300 K HA 0.016 4.336 4.320 0.000 0.000 0.200 300 K C 1.399 177.981 176.600 -0.029 0.000 1.046 300 K CA 1.112 57.382 56.287 -0.029 0.000 0.952 300 K CB -0.042 32.444 32.500 -0.023 0.000 0.753 300 K HN 0.597 nan 8.250 nan 0.000 0.466 301 E N 0.155 120.341 120.200 -0.023 0.000 2.479 301 E HA 0.017 4.367 4.350 0.000 0.000 0.193 301 E C -0.150 176.426 176.600 -0.039 0.000 1.049 301 E CA -0.060 56.325 56.400 -0.025 0.000 0.870 301 E CB 0.418 30.109 29.700 -0.014 0.000 0.944 301 E HN 0.132 nan 8.360 nan 0.000 0.492 302 R N 2.228 122.699 120.500 -0.049 0.000 2.410 302 R HA 0.196 4.536 4.340 0.000 0.000 0.288 302 R C -2.282 173.947 176.300 -0.119 0.000 1.051 302 R CA -1.895 54.156 56.100 -0.083 0.000 1.021 302 R CB 0.309 30.568 30.300 -0.068 0.000 1.032 302 R HN -0.049 nan 8.270 nan 0.000 0.481 303 P HA -0.038 nan 4.420 nan 0.000 0.270 303 P C -0.153 177.020 177.300 -0.212 0.000 1.223 303 P CA -0.195 62.812 63.100 -0.154 0.000 0.785 303 P CB 0.539 32.134 31.700 -0.176 0.000 0.923 304 T N -0.880 113.571 114.554 -0.172 0.000 2.754 304 T HA 0.120 4.470 4.350 0.000 0.000 0.286 304 T C 1.013 175.580 174.700 -0.222 0.000 0.997 304 T CA 0.100 62.071 62.100 -0.214 0.000 0.982 304 T CB -0.095 68.726 68.868 -0.079 0.000 1.027 304 T HN 0.208 nan 8.240 nan 0.000 0.529 305 Y N 1.345 121.618 120.300 -0.045 0.000 2.114 305 Y HA 0.103 4.653 4.550 -0.000 0.000 0.284 305 Y C -0.282 175.568 175.900 -0.084 0.000 1.143 305 Y CA 1.186 59.255 58.100 -0.051 0.000 1.135 305 Y CB -2.204 36.254 38.460 -0.002 0.000 0.980 305 Y HN 0.543 nan 8.280 nan 0.000 0.499 306 P HA -0.155 nan 4.420 nan 0.000 0.217 306 P C 0.972 178.256 177.300 -0.027 0.000 1.148 306 P CA 1.972 65.085 63.100 0.021 0.000 0.828 306 P CB 0.015 31.739 31.700 0.041 0.000 0.783 307 E N -1.324 118.861 120.200 -0.025 0.000 2.072 307 E HA -0.068 4.282 4.350 0.000 0.000 0.190 307 E C 0.883 177.470 176.600 -0.021 0.000 0.982 307 E CA 0.108 56.495 56.400 -0.021 0.000 0.803 307 E CB -0.432 29.251 29.700 -0.027 0.000 0.755 307 E HN 0.055 nan 8.360 nan 0.000 0.453 311 H N 2.550 121.717 119.070 0.161 0.000 2.525 311 H HA 0.199 4.755 4.556 0.000 0.000 0.339 311 H C -1.749 173.773 175.328 0.323 0.000 1.109 311 H CA -1.321 54.886 56.048 0.265 0.000 1.352 311 H CB 1.827 31.823 29.762 0.390 0.000 1.461 311 H HN -0.220 nan 8.280 nan 0.000 0.533 312 P HA -0.157 nan 4.420 nan 0.000 0.221 312 P C 1.263 178.719 177.300 0.261 0.000 1.145 312 P CA 0.903 64.073 63.100 0.116 0.000 0.795 312 P CB -0.156 31.535 31.700 -0.014 0.000 0.775 313 F N -1.047 119.151 119.950 0.414 0.000 2.206 313 F HA -0.060 4.467 4.527 0.000 0.000 0.298 313 F C 2.063 177.937 175.800 0.122 0.000 1.090 313 F CA 0.984 59.124 58.000 0.233 0.000 1.323 313 F CB -0.670 38.435 39.000 0.174 0.000 1.028 313 F HN -0.193 nan 8.300 nan 0.000 0.492 314 F N 0.986 121.016 119.950 0.133 0.000 2.098 314 F HA -0.138 4.389 4.527 -0.000 0.000 0.294 314 F C 2.799 178.564 175.800 -0.058 0.000 1.107 314 F CA 2.238 60.236 58.000 -0.003 0.000 1.234 314 F CB -0.894 38.246 39.000 0.233 0.000 1.002 314 F HN 0.055 nan 8.300 nan 0.000 0.472 315 T N -0.534 114.217 114.554 0.327 0.000 2.788 315 T HA -0.226 4.124 4.350 0.000 0.000 0.268 315 T C 1.921 176.568 174.700 -0.088 0.000 1.044 315 T CA 1.352 63.547 62.100 0.159 0.000 1.139 315 T CB -0.950 68.019 68.868 0.170 0.000 0.867 315 T HN 0.291 nan 8.240 nan 0.000 0.454 316 L N 1.428 122.538 121.223 -0.187 0.000 2.012 316 L HA -0.011 4.329 4.340 0.000 0.000 0.210 316 L C 2.257 178.794 176.870 -0.554 0.000 1.073 316 L CA 1.851 56.460 54.840 -0.384 0.000 0.748 316 L CB -1.180 40.573 42.059 -0.509 0.000 0.891 316 L HN 0.416 nan 8.230 nan 0.000 0.431 317 H N -1.491 117.321 119.070 -0.430 0.000 2.525 317 H HA 0.039 4.595 4.556 0.000 0.000 0.275 317 H C 2.047 177.124 175.328 -0.419 0.000 0.984 317 H CA 0.672 56.436 56.048 -0.473 0.000 1.264 317 H CB 0.260 29.609 29.762 -0.689 0.000 1.432 317 H HN 0.375 nan 8.280 nan 0.000 0.549 318 E N 0.697 120.648 120.200 -0.416 0.000 2.097 318 E HA -0.172 4.178 4.350 0.000 0.000 0.196 318 E C 1.733 178.210 176.600 -0.204 0.000 1.000 318 E CA 1.751 57.909 56.400 -0.405 0.000 0.804 318 E CB 0.074 29.482 29.700 -0.487 0.000 0.740 318 E HN 0.521 nan 8.360 nan 0.000 0.454 319 S N -0.600 115.001 115.700 -0.165 0.000 2.539 319 S HA 0.141 4.611 4.470 0.000 0.000 0.221 319 S C 0.631 175.174 174.600 -0.096 0.000 0.987 319 S CA -0.395 57.745 58.200 -0.101 0.000 0.929 319 S CB 0.391 63.547 63.200 -0.073 0.000 0.832 319 S HN -0.032 nan 8.310 nan 0.000 0.492 320 K N 1.711 122.039 120.400 -0.121 0.000 2.249 320 K HA 0.446 4.766 4.320 0.000 0.000 0.280 320 K C 0.314 176.874 176.600 -0.066 0.000 1.033 320 K CA -0.170 56.058 56.287 -0.098 0.000 0.946 320 K CB 0.534 32.967 32.500 -0.113 0.000 1.005 320 K HN 0.289 nan 8.250 nan 0.000 0.469 321 G N 2.881 111.650 108.800 -0.051 0.000 2.428 321 G HA2 0.101 4.061 3.960 0.000 0.000 0.293 321 G HA3 0.101 4.061 3.960 0.000 0.000 0.293 321 G C -0.662 174.217 174.900 -0.035 0.000 1.059 321 G CA -0.117 44.960 45.100 -0.038 0.000 1.194 321 G HN 0.537 nan 8.290 nan 0.000 0.435 322 T N 1.907 116.438 114.554 -0.039 0.000 2.792 322 T HA 0.176 4.526 4.350 0.000 0.000 0.280 322 T C -0.384 174.300 174.700 -0.027 0.000 0.990 322 T CA -0.480 61.597 62.100 -0.039 0.000 0.960 322 T CB 1.766 70.597 68.868 -0.061 0.000 0.939 322 T HN 0.448 nan 8.240 nan 0.000 0.439 323 D N 3.645 124.038 120.400 -0.011 0.000 2.545 323 D HA 0.101 4.741 4.640 0.000 0.000 0.227 323 D C 1.316 177.636 176.300 0.033 0.000 1.150 323 D CA -0.349 53.658 54.000 0.011 0.000 1.046 323 D CB -0.085 40.730 40.800 0.025 0.000 1.098 323 D HN 0.229 nan 8.370 nan 0.000 0.502 324 V N 3.191 123.114 119.914 0.015 0.000 2.332 324 V HA -0.279 3.841 4.120 0.000 0.000 0.248 324 V C 2.583 178.731 176.094 0.091 0.000 1.055 324 V CA 1.947 64.273 62.300 0.044 0.000 1.038 324 V CB -0.901 30.918 31.823 -0.006 0.000 0.651 324 V HN 0.581 nan 8.190 nan 0.000 0.450 325 A N 0.041 122.891 122.820 0.050 0.000 1.873 325 A HA -0.268 4.052 4.320 0.000 0.000 0.218 325 A C 2.502 180.129 177.584 0.072 0.000 1.193 325 A CA 2.542 54.606 52.037 0.045 0.000 0.629 325 A CB -0.974 18.037 19.000 0.019 0.000 0.826 325 A HN 0.511 nan 8.150 nan 0.000 0.447 326 S N -1.360 114.389 115.700 0.082 0.000 2.387 326 S HA -0.175 4.295 4.470 0.000 0.000 0.230 326 S C 1.653 176.339 174.600 0.144 0.000 1.035 326 S CA 1.671 59.927 58.200 0.092 0.000 1.014 326 S CB -0.493 62.759 63.200 0.087 0.000 0.836 326 S HN 0.635 nan 8.310 nan 0.000 0.466 327 F N 2.089 122.068 119.950 0.048 0.000 2.206 327 F HA -0.029 4.498 4.527 0.000 0.000 0.298 327 F C 2.057 177.949 175.800 0.152 0.000 1.090 327 F CA 0.688 58.739 58.000 0.086 0.000 1.323 327 F CB -0.400 38.653 39.000 0.089 0.000 1.028 327 F HN -0.049 nan 8.300 nan 0.000 0.492 328 V N 1.200 121.210 119.914 0.160 0.000 2.343 328 V HA -0.309 3.811 4.120 0.000 0.000 0.247 328 V C 2.422 178.537 176.094 0.035 0.000 1.051 328 V CA 2.077 64.454 62.300 0.129 0.000 1.036 328 V CB -0.725 31.147 31.823 0.082 0.000 0.654 328 V HN 0.263 nan 8.190 nan 0.000 0.451 329 K N -0.278 120.130 120.400 0.013 0.000 2.147 329 K HA -0.133 4.187 4.320 0.000 0.000 0.205 329 K C 2.147 178.717 176.600 -0.049 0.000 1.049 329 K CA 1.288 57.572 56.287 -0.006 0.000 0.936 329 K CB -0.416 32.087 32.500 0.005 0.000 0.722 329 K HN 0.384 nan 8.250 nan 0.000 0.446 330 L N 1.129 122.296 121.223 -0.093 0.000 2.017 330 L HA -0.191 4.149 4.340 0.000 0.000 0.208 330 L C 2.168 178.916 176.870 -0.204 0.000 1.073 330 L CA 1.090 55.849 54.840 -0.135 0.000 0.745 330 L CB -0.144 41.828 42.059 -0.146 0.000 0.894 330 L HN 0.028 nan 8.230 nan 0.000 0.432 331 I N -0.090 120.277 120.570 -0.339 0.000 2.163 331 I HA -0.186 3.984 4.170 0.000 0.000 0.240 331 I C 1.566 177.562 176.117 -0.201 0.000 1.081 331 I CA 1.087 62.168 61.300 -0.365 0.000 1.353 331 I CB -1.086 36.556 38.000 -0.596 0.000 1.054 331 I HN 0.140 nan 8.210 nan 0.000 0.407 332 L N 0.000 121.166 121.223 -0.095 0.000 2.949 332 L HA 0.000 4.340 4.340 0.000 0.000 0.249 332 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 332 L CB 0.000 42.082 42.059 0.038 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502