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 3egc_1_F DATA FIRST_RESID 66 DATA SEQUENCE RSNVVGLIVS DIENVFFAEV ASGVESEARH KGYSVLLANT AEDIVREREA DATA SEQUENCE VGQFFERRVD GLILAPSEGE HDYLRTELPK TFPIVAVNRE LRIPGCGAVL DATA SEQUENCE SENVRGARTA VEYLIARGHT RIGAIVGSAG LMTSRERLKG FRAAMSAAGL DATA SEQUENCE PVRQEWIAAX XXXXXNGRDG AIKVLTGADR PTALLTSSHR ITEGAMQALN DATA SEQUENCE VLGLRYGPDV EIVSFDNLPW MAFLDPPLPV VEQPTRRIGQ EAMRMLIHMI DATA SEQUENCE EGTGNATEMR LQTRFVTH 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 66 R HA 0.000 nan 4.340 nan 0.000 0.208 66 R C 0.000 176.269 176.300 -0.052 0.000 0.893 66 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 66 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 67 S N 0.305 115.982 115.700 -0.038 0.000 2.486 67 S HA 0.169 4.638 4.470 -0.001 0.000 0.220 67 S C 0.536 175.071 174.600 -0.108 0.000 1.011 67 S CA 0.570 58.738 58.200 -0.053 0.000 0.921 67 S CB -0.261 62.929 63.200 -0.017 0.000 0.785 67 S HN 0.493 nan 8.310 nan 0.000 0.517 68 N N -0.188 118.411 118.700 -0.168 0.000 2.776 68 N HA -0.114 4.625 4.740 -0.001 0.000 0.250 68 N C -1.267 174.180 175.510 -0.105 0.000 1.112 68 N CA 0.721 53.521 53.050 -0.416 0.000 0.733 68 N CB -1.408 36.761 38.487 -0.531 0.000 1.097 68 N HN 0.372 nan 8.380 nan 0.000 0.558 69 V N 0.207 120.147 119.914 0.044 0.000 2.604 69 V HA 0.675 4.795 4.120 -0.001 0.000 0.305 69 V C 0.297 176.447 176.094 0.093 0.000 1.043 69 V CA -0.772 61.561 62.300 0.054 0.000 0.888 69 V CB 2.144 33.956 31.823 -0.019 0.000 0.995 69 V HN -0.107 nan 8.190 nan 0.000 0.429 70 V N 2.357 122.299 119.914 0.046 0.000 2.815 70 V HA 0.819 4.939 4.120 -0.001 0.000 0.314 70 V C 0.541 176.560 176.094 -0.126 0.000 1.064 70 V CA -0.336 61.953 62.300 -0.018 0.000 0.952 70 V CB 2.366 34.166 31.823 -0.038 0.000 1.020 70 V HN 0.999 nan 8.190 nan 0.000 0.439 71 G N 2.710 111.445 108.800 -0.108 0.000 2.335 71 G HA2 0.578 4.538 3.960 -0.001 0.000 0.316 71 G HA3 0.578 4.538 3.960 -0.001 0.000 0.316 71 G C -1.373 173.565 174.900 0.063 0.000 1.129 71 G CA -0.330 44.634 45.100 -0.227 0.000 0.899 71 G HN 0.511 nan 8.290 nan 0.000 0.448 72 L N 3.639 124.921 121.223 0.098 0.000 2.298 72 L HA 0.653 4.992 4.340 -0.001 0.000 0.284 72 L C -0.696 176.343 176.870 0.282 0.000 1.013 72 L CA -0.833 54.103 54.840 0.160 0.000 0.824 72 L CB 1.064 43.178 42.059 0.093 0.000 1.221 72 L HN 0.419 nan 8.230 nan 0.000 0.418 73 I N 5.971 126.686 120.570 0.243 0.000 2.382 73 I HA 0.446 4.616 4.170 -0.001 0.000 0.286 73 I C -0.740 175.427 176.117 0.083 0.000 1.002 73 I CA -0.683 60.727 61.300 0.184 0.000 1.135 73 I CB 1.821 39.921 38.000 0.166 0.000 1.288 73 I HN 0.281 nan 8.210 nan 0.000 0.448 74 V N 4.996 124.924 119.914 0.024 0.000 2.628 74 V HA 0.191 4.310 4.120 -0.001 0.000 0.306 74 V C 0.973 176.926 176.094 -0.235 0.000 1.045 74 V CA -0.181 62.062 62.300 -0.095 0.000 0.905 74 V CB 2.351 34.161 31.823 -0.023 0.000 0.997 74 V HN 0.906 nan 8.190 nan 0.000 0.436 75 S N 1.690 117.092 115.700 -0.496 0.000 2.453 75 S HA 0.020 4.489 4.470 -0.001 0.000 0.231 75 S C 0.465 174.837 174.600 -0.380 0.000 1.005 75 S CA 0.903 58.858 58.200 -0.409 0.000 0.949 75 S CB 0.027 63.002 63.200 -0.375 0.000 0.774 75 S HN 0.792 nan 8.310 nan 0.000 0.510 76 D N -0.527 119.553 120.400 -0.533 0.000 2.362 76 D HA 0.239 4.878 4.640 -0.001 0.000 0.228 76 D C -0.044 176.277 176.300 0.034 0.000 1.326 76 D CA -0.437 53.460 54.000 -0.171 0.000 0.927 76 D CB 0.346 41.136 40.800 -0.017 0.000 1.501 76 D HN 0.040 nan 8.370 nan 0.000 0.519 77 I N 2.514 123.116 120.570 0.054 0.000 2.567 77 I HA -0.074 4.096 4.170 -0.001 0.000 0.257 77 I C 1.624 177.845 176.117 0.173 0.000 1.184 77 I CA 1.547 62.930 61.300 0.139 0.000 1.451 77 I CB 0.117 38.171 38.000 0.090 0.000 1.089 77 I HN 0.391 nan 8.210 nan 0.000 0.441 78 E N -0.140 120.151 120.200 0.151 0.000 2.358 78 E HA -0.101 4.249 4.350 -0.001 0.000 0.195 78 E C 0.636 177.358 176.600 0.203 0.000 1.010 78 E CA -0.025 56.462 56.400 0.144 0.000 0.856 78 E CB -0.227 29.536 29.700 0.104 0.000 0.795 78 E HN 0.362 nan 8.360 nan 0.000 0.504 79 N N 0.992 119.870 118.700 0.296 0.000 2.422 79 N HA -0.025 4.714 4.740 -0.001 0.000 0.264 79 N C 0.782 176.505 175.510 0.355 0.000 1.063 79 N CA 0.028 53.312 53.050 0.390 0.000 0.959 79 N CB 1.699 40.501 38.487 0.524 0.000 1.087 79 N HN -0.174 nan 8.380 nan 0.000 0.483 80 V N 4.674 124.747 119.914 0.265 0.000 2.794 80 V HA -0.218 3.902 4.120 -0.001 0.000 0.260 80 V C 1.711 177.848 176.094 0.072 0.000 1.103 80 V CA 1.451 63.819 62.300 0.113 0.000 1.125 80 V CB -1.086 30.727 31.823 -0.016 0.000 0.702 80 V HN 0.692 nan 8.190 nan 0.000 0.494 81 F N 0.138 120.065 119.950 -0.038 0.000 2.113 81 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 81 F C 1.872 177.539 175.800 -0.222 0.000 1.103 81 F CA 1.876 59.757 58.000 -0.199 0.000 1.248 81 F CB -0.326 38.453 39.000 -0.369 0.000 0.999 81 F HN 0.215 nan 8.300 nan 0.000 0.475 82 F N 0.556 120.656 119.950 0.250 0.000 2.259 82 F HA 0.052 4.579 4.527 -0.001 0.000 0.298 82 F C 2.551 178.357 175.800 0.010 0.000 1.088 82 F CA 0.906 58.978 58.000 0.120 0.000 1.358 82 F CB -1.449 37.686 39.000 0.225 0.000 1.040 82 F HN 0.071 nan 8.300 nan 0.000 0.505 83 A N -0.009 122.922 122.820 0.186 0.000 1.933 83 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 83 A C 2.118 179.706 177.584 0.007 0.000 1.175 83 A CA 1.744 53.839 52.037 0.098 0.000 0.628 83 A CB -0.648 18.407 19.000 0.092 0.000 0.814 83 A HN 0.426 nan 8.150 nan 0.000 0.444 84 E N -0.562 119.593 120.200 -0.074 0.000 2.158 84 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 84 E C 1.938 178.440 176.600 -0.164 0.000 0.982 84 E CA 0.886 57.209 56.400 -0.129 0.000 0.823 84 E CB -0.128 29.463 29.700 -0.182 0.000 0.766 84 E HN 0.396 nan 8.360 nan 0.000 0.468 85 V N 1.531 121.304 119.914 -0.235 0.000 2.307 85 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 85 V C 2.382 178.442 176.094 -0.056 0.000 1.045 85 V CA 1.859 64.044 62.300 -0.191 0.000 1.024 85 V CB -0.697 30.996 31.823 -0.215 0.000 0.651 85 V HN 0.304 nan 8.190 nan 0.000 0.449 86 A N -0.689 122.133 122.820 0.004 0.000 1.917 86 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 86 A C 2.552 180.137 177.584 0.003 0.000 1.182 86 A CA 2.447 54.501 52.037 0.028 0.000 0.633 86 A CB -0.929 18.107 19.000 0.061 0.000 0.819 86 A HN 0.482 nan 8.150 nan 0.000 0.448 87 S N -0.922 114.770 115.700 -0.013 0.000 2.383 87 S HA -0.070 4.399 4.470 -0.001 0.000 0.229 87 S C 1.965 176.550 174.600 -0.024 0.000 1.030 87 S CA 1.792 59.981 58.200 -0.017 0.000 1.002 87 S CB -0.580 62.603 63.200 -0.029 0.000 0.829 87 S HN 0.746 nan 8.310 nan 0.000 0.467 88 G N 0.354 109.131 108.800 -0.039 0.000 2.403 88 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.216 88 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.216 88 G C 1.467 176.351 174.900 -0.026 0.000 1.154 88 G CA 0.853 45.930 45.100 -0.038 0.000 0.784 88 G HN 0.449 nan 8.290 nan 0.000 0.538 89 V N 0.766 120.666 119.914 -0.023 0.000 2.261 89 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 89 V C 2.708 178.794 176.094 -0.013 0.000 1.047 89 V CA 2.148 64.436 62.300 -0.021 0.000 1.015 89 V CB -0.309 31.509 31.823 -0.008 0.000 0.642 89 V HN 0.411 nan 8.190 nan 0.000 0.446 90 E N -0.151 120.049 120.200 -0.001 0.000 2.110 90 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 90 E C 2.465 179.075 176.600 0.016 0.000 0.988 90 E CA 1.629 58.035 56.400 0.009 0.000 0.804 90 E CB -0.109 29.599 29.700 0.013 0.000 0.745 90 E HN 0.530 nan 8.360 nan 0.000 0.458 91 S N 0.177 115.881 115.700 0.008 0.000 2.371 91 S HA -0.173 4.296 4.470 -0.001 0.000 0.224 91 S C 1.877 176.500 174.600 0.039 0.000 1.029 91 S CA 1.533 59.742 58.200 0.014 0.000 0.978 91 S CB -0.135 63.061 63.200 -0.006 0.000 0.833 91 S HN 0.246 nan 8.310 nan 0.000 0.466 92 E N 1.289 121.504 120.200 0.025 0.000 2.072 92 E HA 0.043 4.393 4.350 -0.001 0.000 0.191 92 E C 1.989 178.610 176.600 0.036 0.000 0.985 92 E CA 1.379 57.804 56.400 0.041 0.000 0.801 92 E CB -0.650 29.047 29.700 -0.006 0.000 0.750 92 E HN 0.488 nan 8.360 nan 0.000 0.452 93 A N 1.036 123.859 122.820 0.006 0.000 1.865 93 A HA -0.241 4.079 4.320 -0.001 0.000 0.217 93 A C 2.316 179.967 177.584 0.112 0.000 1.191 93 A CA 1.996 54.051 52.037 0.031 0.000 0.623 93 A CB -0.760 18.258 19.000 0.030 0.000 0.826 93 A HN 0.293 nan 8.150 nan 0.000 0.444 94 R N -1.206 119.346 120.500 0.088 0.000 2.103 94 R HA -0.237 4.103 4.340 -0.001 0.000 0.242 94 R C 2.231 178.601 176.300 0.117 0.000 1.142 94 R CA 1.947 58.099 56.100 0.087 0.000 0.960 94 R CB -0.577 29.762 30.300 0.065 0.000 0.858 94 R HN 0.839 nan 8.270 nan 0.000 0.439 95 H N -0.248 118.835 119.070 0.023 0.000 2.456 95 H HA -0.054 4.502 4.556 -0.001 0.000 0.296 95 H C 0.525 175.872 175.328 0.033 0.000 1.079 95 H CA 1.060 57.118 56.048 0.017 0.000 1.322 95 H CB 0.411 30.174 29.762 0.002 0.000 1.388 95 H HN 0.072 nan 8.280 nan 0.000 0.538 96 K N -0.402 119.988 120.400 -0.017 0.000 2.399 96 K HA 0.124 4.443 4.320 -0.001 0.000 0.204 96 K C 0.880 177.540 176.600 0.100 0.000 1.023 96 K CA 0.566 56.844 56.287 -0.015 0.000 1.127 96 K CB 1.032 33.566 32.500 0.057 0.000 0.856 96 K HN 0.451 nan 8.250 nan 0.000 0.514 97 G N 1.611 110.451 108.800 0.067 0.000 2.176 97 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.252 97 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.252 97 G C -0.509 174.364 174.900 -0.046 0.000 1.024 97 G CA 0.121 45.217 45.100 -0.005 0.000 0.755 97 G HN 0.246 nan 8.290 nan 0.000 0.507 98 Y N 0.315 120.589 120.300 -0.045 0.000 2.457 98 Y HA 0.691 5.241 4.550 -0.000 0.000 0.333 98 Y C 0.863 176.739 175.900 -0.040 0.000 1.119 98 Y CA -0.547 57.525 58.100 -0.046 0.000 1.143 98 Y CB 2.036 40.462 38.460 -0.055 0.000 1.230 98 Y HN 0.127 nan 8.280 nan 0.000 0.469 99 S N 0.909 116.670 115.700 0.102 0.000 2.651 99 S HA 0.697 5.167 4.470 -0.001 0.000 0.291 99 S C -1.124 173.496 174.600 0.033 0.000 1.141 99 S CA -0.726 57.500 58.200 0.042 0.000 1.027 99 S CB 1.264 64.461 63.200 -0.004 0.000 1.043 99 S HN 0.323 nan 8.310 nan 0.000 0.530 100 V N 3.369 123.281 119.914 -0.003 0.000 2.409 100 V HA 0.362 4.482 4.120 -0.001 0.000 0.290 100 V C -0.496 175.554 176.094 -0.073 0.000 1.017 100 V CA -0.533 61.746 62.300 -0.035 0.000 0.841 100 V CB 1.150 32.968 31.823 -0.008 0.000 1.003 100 V HN 0.704 nan 8.190 nan 0.000 0.426 101 L N 5.130 126.242 121.223 -0.185 0.000 2.349 101 L HA 0.511 4.851 4.340 -0.001 0.000 0.275 101 L C -0.369 176.409 176.870 -0.154 0.000 1.115 101 L CA -0.335 54.346 54.840 -0.265 0.000 0.820 101 L CB 1.465 43.122 42.059 -0.670 0.000 1.135 101 L HN 0.530 nan 8.230 nan 0.000 0.445 102 L N 3.912 125.187 121.223 0.088 0.000 2.346 102 L HA 0.850 5.190 4.340 -0.001 0.000 0.276 102 L C -0.693 176.401 176.870 0.373 0.000 1.006 102 L CA -0.016 54.948 54.840 0.208 0.000 0.817 102 L CB 1.728 43.858 42.059 0.119 0.000 1.272 102 L HN 0.609 nan 8.230 nan 0.000 0.421 103 A N 3.619 126.646 122.820 0.345 0.000 2.398 103 A HA 0.683 5.003 4.320 -0.001 0.000 0.301 103 A C -1.477 176.155 177.584 0.079 0.000 1.041 103 A CA -0.628 51.517 52.037 0.180 0.000 0.711 103 A CB 1.158 20.159 19.000 0.002 0.000 1.240 103 A HN 0.719 nan 8.150 nan 0.000 0.420 104 N N 0.905 119.625 118.700 0.033 0.000 2.407 104 N HA 0.420 5.159 4.740 -0.001 0.000 0.277 104 N C 0.786 176.280 175.510 -0.027 0.000 0.995 104 N CA 0.275 53.326 53.050 0.002 0.000 0.903 104 N CB 1.699 40.195 38.487 0.015 0.000 1.218 104 N HN 0.570 nan 8.380 nan 0.000 0.487 105 T N 1.019 115.544 114.554 -0.049 0.000 3.037 105 T HA 0.235 4.585 4.350 -0.001 0.000 0.251 105 T C 0.988 175.660 174.700 -0.047 0.000 1.079 105 T CA 0.407 62.476 62.100 -0.051 0.000 1.067 105 T CB -0.301 68.538 68.868 -0.049 0.000 0.948 105 T HN 0.851 nan 8.240 nan 0.000 0.496 106 A N 1.842 124.630 122.820 -0.053 0.000 2.822 106 A HA -0.187 4.133 4.320 -0.001 0.000 0.287 106 A C 0.862 178.424 177.584 -0.037 0.000 1.479 106 A CA 1.139 53.154 52.037 -0.038 0.000 0.779 106 A CB -2.269 16.719 19.000 -0.020 0.000 1.022 106 A HN 0.610 nan 8.150 nan 0.000 0.532 107 E N -1.930 118.239 120.200 -0.053 0.000 3.070 107 E HA -0.231 4.119 4.350 -0.001 0.000 0.285 107 E C -0.278 176.308 176.600 -0.023 0.000 0.972 107 E CA 1.486 57.866 56.400 -0.034 0.000 0.915 107 E CB -1.616 28.072 29.700 -0.019 0.000 1.466 107 E HN 0.992 nan 8.360 nan 0.000 0.432 108 D N 0.300 120.682 120.400 -0.031 0.000 2.359 108 D HA 0.233 4.873 4.640 -0.001 0.000 0.230 108 D C 1.108 177.384 176.300 -0.040 0.000 1.118 108 D CA -0.385 53.593 54.000 -0.036 0.000 0.844 108 D CB 0.534 41.309 40.800 -0.041 0.000 1.059 108 D HN 0.009 nan 8.370 nan 0.000 0.493 109 I N 4.185 124.728 120.570 -0.045 0.000 2.335 109 I HA -0.226 3.943 4.170 -0.001 0.000 0.251 109 I C 1.801 177.847 176.117 -0.118 0.000 1.129 109 I CA 1.136 62.396 61.300 -0.067 0.000 1.402 109 I CB 0.304 38.243 38.000 -0.102 0.000 1.069 109 I HN 0.348 nan 8.210 nan 0.000 0.424 110 V N 0.535 120.381 119.914 -0.112 0.000 2.307 110 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 110 V C 2.573 178.591 176.094 -0.127 0.000 1.045 110 V CA 1.942 64.160 62.300 -0.136 0.000 1.024 110 V CB -0.685 31.075 31.823 -0.104 0.000 0.651 110 V HN 0.376 nan 8.190 nan 0.000 0.449 111 R N -0.040 120.404 120.500 -0.093 0.000 2.091 111 R HA -0.227 4.112 4.340 -0.001 0.000 0.238 111 R C 2.381 178.624 176.300 -0.094 0.000 1.136 111 R CA 1.887 57.934 56.100 -0.088 0.000 0.959 111 R CB -0.408 29.851 30.300 -0.067 0.000 0.856 111 R HN 0.652 nan 8.270 nan 0.000 0.437 112 E N 1.081 121.241 120.200 -0.066 0.000 2.058 112 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 112 E C 2.135 178.719 176.600 -0.027 0.000 0.997 112 E CA 1.259 57.648 56.400 -0.017 0.000 0.801 112 E CB -0.003 29.740 29.700 0.072 0.000 0.746 112 E HN 0.211 nan 8.360 nan 0.000 0.450 113 R N 0.299 120.709 120.500 -0.149 0.000 2.091 113 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 113 R C 2.240 178.440 176.300 -0.168 0.000 1.136 113 R CA 1.968 57.883 56.100 -0.309 0.000 0.959 113 R CB -0.037 29.880 30.300 -0.639 0.000 0.856 113 R HN 0.279 nan 8.270 nan 0.000 0.437 114 E N -0.268 119.841 120.200 -0.152 0.000 2.051 114 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 114 E C 1.977 178.487 176.600 -0.150 0.000 0.991 114 E CA 1.244 57.570 56.400 -0.123 0.000 0.799 114 E CB -0.158 29.476 29.700 -0.110 0.000 0.748 114 E HN 0.428 nan 8.360 nan 0.000 0.449 115 A N 1.061 123.756 122.820 -0.208 0.000 1.908 115 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 115 A C 2.544 179.907 177.584 -0.368 0.000 1.181 115 A CA 1.385 53.164 52.037 -0.431 0.000 0.627 115 A CB -0.828 17.881 19.000 -0.484 0.000 0.818 115 A HN 0.123 nan 8.150 nan 0.000 0.445 116 V N -0.023 119.836 119.914 -0.091 0.000 2.252 116 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 116 V C 2.834 178.997 176.094 0.115 0.000 1.056 116 V CA 2.198 64.557 62.300 0.098 0.000 1.022 116 V CB -1.568 30.392 31.823 0.230 0.000 0.641 116 V HN 0.625 nan 8.190 nan 0.000 0.445 117 G N -1.530 107.306 108.800 0.059 0.000 2.418 117 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.217 117 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.217 117 G C 1.548 176.516 174.900 0.114 0.000 1.158 117 G CA 1.000 46.154 45.100 0.090 0.000 0.771 117 G HN 0.541 nan 8.290 nan 0.000 0.545 118 Q N -0.912 118.908 119.800 0.034 0.000 2.050 118 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 118 Q C 2.285 178.432 176.000 0.245 0.000 0.980 118 Q CA 1.254 57.094 55.803 0.061 0.000 0.840 118 Q CB -0.209 28.489 28.738 -0.066 0.000 0.898 118 Q HN 0.418 nan 8.270 nan 0.000 0.424 119 F N -0.394 119.628 119.950 0.119 0.000 2.259 119 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 119 F C 1.997 177.901 175.800 0.173 0.000 1.088 119 F CA 0.348 58.438 58.000 0.150 0.000 1.358 119 F CB -1.001 38.115 39.000 0.194 0.000 1.040 119 F HN 0.164 nan 8.300 nan 0.000 0.505 120 F N 1.892 121.945 119.950 0.172 0.000 2.113 120 F HA -0.183 4.344 4.527 0.000 0.000 0.297 120 F C 2.284 178.079 175.800 -0.009 0.000 1.103 120 F CA 1.811 59.778 58.000 -0.056 0.000 1.248 120 F CB -0.617 38.209 39.000 -0.289 0.000 0.999 120 F HN 0.136 nan 8.300 nan 0.000 0.475 121 E N -0.264 119.906 120.200 -0.051 0.000 2.265 121 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 121 E C 1.795 178.340 176.600 -0.092 0.000 0.996 121 E CA 1.172 57.496 56.400 -0.127 0.000 0.832 121 E CB -0.591 29.104 29.700 -0.007 0.000 0.756 121 E HN 0.372 nan 8.360 nan 0.000 0.491 122 R N 0.726 121.229 120.500 0.005 0.000 2.319 122 R HA 0.150 4.490 4.340 -0.001 0.000 0.204 122 R C -0.215 176.077 176.300 -0.013 0.000 0.954 122 R CA -0.171 55.942 56.100 0.022 0.000 1.066 122 R CB 0.045 30.403 30.300 0.096 0.000 0.991 122 R HN -0.009 nan 8.270 nan 0.000 0.486 123 R N 0.651 121.098 120.500 -0.089 0.000 3.038 123 R HA -0.125 4.214 4.340 -0.001 0.000 0.242 123 R C 0.130 176.470 176.300 0.067 0.000 0.866 123 R CA 0.665 56.727 56.100 -0.064 0.000 0.601 123 R CB -2.525 27.713 30.300 -0.103 0.000 1.107 123 R HN 0.197 nan 8.270 nan 0.000 0.492 124 V N -1.774 118.234 119.914 0.157 0.000 2.963 124 V HA 0.061 4.180 4.120 -0.001 0.000 0.306 124 V C 1.589 177.821 176.094 0.230 0.000 1.077 124 V CA -0.094 62.302 62.300 0.159 0.000 1.124 124 V CB 0.967 32.879 31.823 0.148 0.000 0.987 124 V HN 0.184 nan 8.190 nan 0.000 0.487 125 D N 2.186 122.661 120.400 0.124 0.000 2.224 125 D HA 0.251 4.891 4.640 -0.001 0.000 0.205 125 D C 0.788 177.018 176.300 -0.116 0.000 0.965 125 D CA 1.779 55.830 54.000 0.084 0.000 0.852 125 D CB 0.395 41.279 40.800 0.139 0.000 0.947 125 D HN 1.001 nan 8.370 nan 0.000 0.494 126 G N -0.883 107.790 108.800 -0.210 0.000 2.554 126 G HA2 0.474 4.433 3.960 -0.001 0.000 0.306 126 G HA3 0.474 4.433 3.960 -0.001 0.000 0.306 126 G C -2.135 172.611 174.900 -0.257 0.000 1.320 126 G CA -0.566 44.205 45.100 -0.549 0.000 0.800 126 G HN -0.025 nan 8.290 nan 0.000 0.481 127 L N 0.233 121.331 121.223 -0.208 0.000 2.410 127 L HA 0.630 4.969 4.340 -0.001 0.000 0.270 127 L C -0.389 176.488 176.870 0.012 0.000 0.983 127 L CA -0.805 54.057 54.840 0.036 0.000 0.822 127 L CB 1.751 43.932 42.059 0.204 0.000 1.285 127 L HN 0.506 nan 8.230 nan 0.000 0.409 128 I N 4.551 125.149 120.570 0.047 0.000 2.312 128 I HA 0.326 4.495 4.170 -0.001 0.000 0.290 128 I C -0.861 175.311 176.117 0.092 0.000 1.008 128 I CA -0.708 60.620 61.300 0.045 0.000 1.226 128 I CB 1.559 39.575 38.000 0.027 0.000 1.371 128 I HN 0.302 nan 8.210 nan 0.000 0.468 129 L N 7.465 128.735 121.223 0.078 0.000 2.325 129 L HA 0.664 5.003 4.340 -0.001 0.000 0.281 129 L C -0.108 176.812 176.870 0.083 0.000 1.004 129 L CA -0.299 54.594 54.840 0.087 0.000 0.823 129 L CB 1.511 43.612 42.059 0.071 0.000 1.236 129 L HN 0.609 nan 8.230 nan 0.000 0.415 130 A N 7.220 130.098 122.820 0.096 0.000 2.478 130 A HA 0.709 5.029 4.320 -0.001 0.000 0.327 130 A C -2.500 175.112 177.584 0.048 0.000 1.431 130 A CA -1.372 50.739 52.037 0.124 0.000 1.014 130 A CB -0.619 18.468 19.000 0.144 0.000 1.143 130 A HN 0.580 nan 8.150 nan 0.000 0.532 131 P HA 0.222 nan 4.420 nan 0.000 0.275 131 P C 0.084 177.441 177.300 0.095 0.000 1.227 131 P CA 0.124 63.239 63.100 0.026 0.000 0.781 131 P CB 1.097 32.668 31.700 -0.215 0.000 0.906 132 S N 0.927 116.731 115.700 0.172 0.000 2.632 132 S HA 0.109 4.578 4.470 -0.001 0.000 0.267 132 S C 0.158 174.873 174.600 0.191 0.000 1.276 132 S CA -0.633 57.639 58.200 0.119 0.000 0.998 132 S CB 0.219 63.464 63.200 0.074 0.000 0.953 132 S HN 0.464 nan 8.310 nan 0.000 0.547 133 E N 0.396 120.660 120.200 0.107 0.000 2.351 133 E HA 0.419 4.768 4.350 -0.001 0.000 0.266 133 E C 0.296 176.924 176.600 0.046 0.000 1.031 133 E CA -0.053 56.407 56.400 0.100 0.000 0.911 133 E CB -0.096 29.633 29.700 0.048 0.000 0.986 133 E HN 0.760 nan 8.360 nan 0.000 0.446 134 G N 3.553 112.370 108.800 0.028 0.000 2.345 134 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.285 134 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.285 134 G C -1.364 173.401 174.900 -0.225 0.000 1.297 134 G CA -0.893 44.144 45.100 -0.105 0.000 0.875 134 G HN 0.547 nan 8.290 nan 0.000 0.506 135 E N -0.858 119.210 120.200 -0.220 0.000 2.331 135 E HA 0.513 4.863 4.350 -0.001 0.000 0.272 135 E C -0.228 176.232 176.600 -0.233 0.000 1.036 135 E CA -0.368 55.948 56.400 -0.140 0.000 0.864 135 E CB 0.582 30.262 29.700 -0.033 0.000 1.035 135 E HN 0.561 nan 8.360 nan 0.000 0.408 136 H N 1.738 120.859 119.070 0.086 0.000 2.662 136 H HA 0.157 4.713 4.556 -0.001 0.000 0.268 136 H C 0.972 176.216 175.328 -0.140 0.000 1.152 136 H CA 0.729 56.777 56.048 -0.000 0.000 1.072 136 H CB 0.785 30.522 29.762 -0.043 0.000 1.660 136 H HN 0.736 nan 8.280 nan 0.000 0.584 137 D N 0.609 121.039 120.400 0.051 0.000 2.218 137 D HA -0.219 4.421 4.640 -0.001 0.000 0.204 137 D C 1.724 178.010 176.300 -0.024 0.000 0.976 137 D CA 1.388 55.394 54.000 0.009 0.000 0.853 137 D CB -0.817 40.006 40.800 0.039 0.000 0.939 137 D HN 0.685 nan 8.370 nan 0.000 0.481 138 Y N -0.424 119.875 120.300 -0.002 0.000 2.403 138 Y HA 0.108 4.658 4.550 -0.001 0.000 0.291 138 Y C 2.044 177.932 175.900 -0.020 0.000 1.143 138 Y CA 0.592 58.679 58.100 -0.020 0.000 1.257 138 Y CB -0.396 38.044 38.460 -0.033 0.000 0.984 138 Y HN 0.198 nan 8.280 nan 0.000 0.550 139 L N 0.821 121.562 121.223 -0.804 0.000 2.141 139 L HA -0.116 4.224 4.340 -0.001 0.000 0.209 139 L C 2.801 179.529 176.870 -0.236 0.000 1.094 139 L CA 1.806 56.305 54.840 -0.568 0.000 0.763 139 L CB -0.406 41.345 42.059 -0.513 0.000 0.908 139 L HN 0.309 nan 8.230 nan 0.000 0.437 140 R N -0.212 120.189 120.500 -0.165 0.000 2.200 140 R HA -0.063 4.277 4.340 -0.001 0.000 0.208 140 R C 1.903 178.167 176.300 -0.061 0.000 1.033 140 R CA 1.474 57.523 56.100 -0.086 0.000 1.000 140 R CB -0.366 29.900 30.300 -0.056 0.000 0.906 140 R HN 0.305 nan 8.270 nan 0.000 0.462 141 T N -3.486 111.040 114.554 -0.048 0.000 3.014 141 T HA 0.198 4.547 4.350 -0.001 0.000 0.250 141 T C 1.051 175.732 174.700 -0.032 0.000 1.060 141 T CA 0.047 62.133 62.100 -0.024 0.000 1.040 141 T CB 0.354 69.224 68.868 0.003 0.000 0.971 141 T HN 0.237 nan 8.240 nan 0.000 0.497 142 E N 0.415 120.588 120.200 -0.044 0.000 2.465 142 E HA 0.492 4.841 4.350 -0.001 0.000 0.195 142 E C -0.491 175.979 176.600 -0.217 0.000 1.028 142 E CA -0.075 56.286 56.400 -0.065 0.000 0.899 142 E CB 0.355 30.069 29.700 0.024 0.000 1.032 142 E HN 0.526 nan 8.360 nan 0.000 0.468 143 L N 0.246 121.324 121.223 -0.241 0.000 2.393 143 L HA 0.511 4.851 4.340 -0.001 0.000 0.260 143 L C -2.395 174.342 176.870 -0.222 0.000 1.002 143 L CA -2.574 52.003 54.840 -0.437 0.000 0.818 143 L CB 1.897 43.672 42.059 -0.473 0.000 1.369 143 L HN -0.162 nan 8.230 nan 0.000 0.412 144 P HA 0.066 nan 4.420 nan 0.000 0.269 144 P C -0.092 177.235 177.300 0.044 0.000 1.209 144 P CA -0.335 62.764 63.100 -0.002 0.000 0.776 144 P CB 0.721 32.490 31.700 0.115 0.000 0.876 145 K N 1.001 121.429 120.400 0.048 0.000 2.442 145 K HA -0.081 4.239 4.320 -0.001 0.000 0.198 145 K C 1.180 177.828 176.600 0.079 0.000 1.042 145 K CA 1.405 57.722 56.287 0.050 0.000 0.958 145 K CB -0.154 32.366 32.500 0.034 0.000 0.766 145 K HN 0.608 nan 8.250 nan 0.000 0.474 146 T N -2.108 112.515 114.554 0.115 0.000 3.129 146 T HA 0.035 4.385 4.350 -0.001 0.000 0.251 146 T C 0.318 175.132 174.700 0.190 0.000 1.117 146 T CA -0.468 61.708 62.100 0.126 0.000 1.034 146 T CB -0.280 68.660 68.868 0.121 0.000 0.968 146 T HN 0.098 nan 8.240 nan 0.000 0.526 147 F N 5.086 125.068 119.950 0.053 0.000 2.438 147 F HA 0.387 4.913 4.527 -0.001 0.000 0.360 147 F C -2.116 173.709 175.800 0.042 0.000 1.118 147 F CA -2.812 55.234 58.000 0.076 0.000 1.164 147 F CB 0.939 39.981 39.000 0.071 0.000 1.131 147 F HN 0.005 nan 8.300 nan 0.000 0.527 148 P HA 0.242 nan 4.420 nan 0.000 0.276 148 P C -0.902 176.224 177.300 -0.290 0.000 1.243 148 P CA 0.191 63.155 63.100 -0.227 0.000 0.768 148 P CB 1.293 32.864 31.700 -0.214 0.000 0.856 149 I N 3.284 123.784 120.570 -0.117 0.000 2.545 149 I HA 0.395 4.564 4.170 -0.001 0.000 0.292 149 I C -0.038 176.052 176.117 -0.045 0.000 1.040 149 I CA -1.152 60.108 61.300 -0.067 0.000 1.068 149 I CB 2.601 40.607 38.000 0.009 0.000 1.251 149 I HN 0.121 nan 8.210 nan 0.000 0.424 150 V N 4.822 124.715 119.914 -0.036 0.000 2.588 150 V HA 0.901 5.020 4.120 -0.001 0.000 0.304 150 V C -0.321 175.774 176.094 0.003 0.000 1.042 150 V CA -0.241 62.048 62.300 -0.018 0.000 0.877 150 V CB 1.568 33.378 31.823 -0.021 0.000 0.996 150 V HN 0.824 nan 8.190 nan 0.000 0.425 151 A N 5.741 128.563 122.820 0.003 0.000 2.316 151 A HA 0.856 5.176 4.320 -0.001 0.000 0.284 151 A C -0.031 177.581 177.584 0.047 0.000 1.115 151 A CA 0.007 52.053 52.037 0.015 0.000 0.812 151 A CB 1.286 20.274 19.000 -0.019 0.000 1.064 151 A HN 2.137 nan 8.150 nan 0.000 0.489 152 V N 1.003 120.972 119.914 0.092 0.000 2.815 152 V HA 0.664 4.784 4.120 -0.001 0.000 0.314 152 V C 0.650 176.860 176.094 0.194 0.000 1.064 152 V CA -0.047 62.335 62.300 0.136 0.000 0.952 152 V CB 1.127 33.047 31.823 0.162 0.000 1.020 152 V HN 1.268 nan 8.190 nan 0.000 0.439 153 N N 1.711 120.531 118.700 0.200 0.000 1.712 153 N HA -0.222 4.517 4.740 -0.001 0.000 0.212 153 N C 0.278 175.851 175.510 0.106 0.000 0.853 153 N CA 1.590 54.768 53.050 0.213 0.000 4.255 153 N CB -0.554 38.144 38.487 0.351 0.000 0.684 153 N HN 0.861 nan 8.380 nan 0.000 0.241 154 R N 1.853 122.409 120.500 0.094 0.000 2.561 154 R HA 0.294 4.633 4.340 -0.001 0.000 0.297 154 R C -0.754 175.550 176.300 0.007 0.000 0.969 154 R CA -0.519 55.604 56.100 0.039 0.000 0.879 154 R CB 1.789 32.110 30.300 0.036 0.000 1.178 154 R HN 0.328 nan 8.270 nan 0.000 0.445 155 E N 2.964 123.161 120.200 -0.005 0.000 2.392 155 E HA 0.025 4.374 4.350 -0.001 0.000 0.256 155 E C -0.192 176.370 176.600 -0.063 0.000 1.145 155 E CA -0.572 55.816 56.400 -0.021 0.000 0.929 155 E CB 0.663 30.359 29.700 -0.006 0.000 0.998 155 E HN 0.218 nan 8.360 nan 0.000 0.442 156 L N 1.080 122.259 121.223 -0.074 0.000 2.316 156 L HA 0.164 4.504 4.340 -0.001 0.000 0.207 156 L C 1.035 177.878 176.870 -0.046 0.000 1.070 156 L CA 0.828 55.601 54.840 -0.111 0.000 0.820 156 L CB -1.230 40.758 42.059 -0.118 0.000 0.992 156 L HN 0.802 nan 8.230 nan 0.000 0.466 157 R N -0.379 120.105 120.500 -0.027 0.000 3.407 157 R HA -0.114 4.226 4.340 -0.001 0.000 0.277 157 R C -0.730 175.565 176.300 -0.009 0.000 1.119 157 R CA 0.195 56.290 56.100 -0.009 0.000 0.750 157 R CB -1.499 28.803 30.300 0.004 0.000 1.258 157 R HN 0.106 nan 8.270 nan 0.000 0.432 158 I N 0.460 121.018 120.570 -0.019 0.000 2.466 158 I HA 0.330 4.500 4.170 -0.001 0.000 0.289 158 I C -2.002 174.105 176.117 -0.016 0.000 1.026 158 I CA -2.416 58.872 61.300 -0.021 0.000 1.078 158 I CB 1.843 39.821 38.000 -0.037 0.000 1.249 158 I HN -0.215 nan 8.210 nan 0.000 0.429 159 P HA 0.116 nan 4.420 nan 0.000 0.264 159 P C 0.915 178.212 177.300 -0.006 0.000 1.183 159 P CA 0.960 64.057 63.100 -0.006 0.000 0.763 159 P CB 0.599 32.297 31.700 -0.004 0.000 0.807 160 G N 1.418 110.215 108.800 -0.004 0.000 2.284 160 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.247 160 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.247 160 G C 0.233 175.129 174.900 -0.007 0.000 1.012 160 G CA -0.050 45.049 45.100 -0.002 0.000 0.618 160 G HN 0.662 nan 8.290 nan 0.000 0.521 161 C N 2.475 121.768 119.300 -0.012 0.000 2.435 161 C HA 0.671 5.131 4.460 -0.001 0.000 0.375 161 C C 1.496 176.477 174.990 -0.015 0.000 1.281 161 C CA -0.033 58.975 59.018 -0.017 0.000 1.963 161 C CB 0.256 27.980 27.740 -0.027 0.000 2.490 161 C HN 0.811 nan 8.230 nan 0.000 0.557 162 G N 1.842 110.633 108.800 -0.015 0.000 2.599 162 G HA2 0.598 4.557 3.960 -0.001 0.000 0.264 162 G HA3 0.598 4.557 3.960 -0.001 0.000 0.264 162 G C -0.648 174.249 174.900 -0.005 0.000 1.200 162 G CA -0.039 45.056 45.100 -0.008 0.000 0.896 162 G HN 1.235 nan 8.290 nan 0.000 0.536 163 A N -0.485 122.337 122.820 0.003 0.000 2.488 163 A HA 0.614 4.934 4.320 -0.001 0.000 0.298 163 A C -1.137 176.459 177.584 0.021 0.000 1.044 163 A CA -0.453 51.592 52.037 0.012 0.000 0.693 163 A CB 2.017 21.023 19.000 0.010 0.000 1.272 163 A HN 1.086 nan 8.150 nan 0.000 0.402 164 V N 3.607 123.541 119.914 0.033 0.000 2.326 164 V HA 0.508 4.628 4.120 -0.001 0.000 0.281 164 V C -0.324 175.807 176.094 0.062 0.000 1.015 164 V CA -0.071 62.253 62.300 0.040 0.000 0.823 164 V CB 0.427 32.270 31.823 0.033 0.000 1.009 164 V HN 0.755 nan 8.190 nan 0.000 0.436 165 L N 2.393 123.652 121.223 0.060 0.000 2.279 165 L HA 0.706 5.045 4.340 -0.001 0.000 0.262 165 L C 0.339 177.260 176.870 0.086 0.000 1.019 165 L CA -0.553 54.334 54.840 0.078 0.000 0.823 165 L CB 2.127 44.221 42.059 0.058 0.000 1.358 165 L HN 0.441 nan 8.230 nan 0.000 0.432 166 S N -0.540 115.225 115.700 0.109 0.000 2.687 166 S HA 0.186 4.656 4.470 -0.001 0.000 0.283 166 S C -0.323 174.342 174.600 0.108 0.000 1.170 166 S CA -0.687 57.586 58.200 0.121 0.000 1.008 166 S CB 1.093 64.403 63.200 0.184 0.000 1.026 166 S HN 0.634 nan 8.310 nan 0.000 0.541 167 E N 1.749 122.012 120.200 0.105 0.000 1.852 167 E HA 0.149 4.499 4.350 -0.001 0.000 0.276 167 E C -0.076 176.611 176.600 0.144 0.000 1.163 167 E CA -0.324 56.131 56.400 0.093 0.000 1.117 167 E CB -0.237 29.499 29.700 0.060 0.000 1.124 167 E HN 0.372 nan 8.360 nan 0.000 0.458 168 N N 1.669 120.462 118.700 0.155 0.000 2.188 168 N HA -0.121 4.619 4.740 -0.001 0.000 0.184 168 N C 1.676 177.314 175.510 0.214 0.000 1.018 168 N CA 0.894 54.081 53.050 0.228 0.000 0.858 168 N CB -0.055 38.466 38.487 0.057 0.000 0.989 168 N HN 0.240 nan 8.380 nan 0.000 0.426 169 V N 1.888 121.873 119.914 0.118 0.000 2.233 169 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 169 V C 2.643 178.797 176.094 0.100 0.000 1.050 169 V CA 1.660 64.018 62.300 0.096 0.000 1.010 169 V CB -0.525 31.333 31.823 0.058 0.000 0.637 169 V HN 0.287 nan 8.190 nan 0.000 0.444 170 R N 0.100 120.644 120.500 0.075 0.000 2.091 170 R HA -0.146 4.193 4.340 -0.001 0.000 0.238 170 R C 2.323 178.635 176.300 0.021 0.000 1.136 170 R CA 1.822 57.944 56.100 0.037 0.000 0.959 170 R CB -0.742 29.572 30.300 0.024 0.000 0.856 170 R HN 0.569 nan 8.270 nan 0.000 0.437 171 G N -0.400 108.432 108.800 0.054 0.000 2.408 171 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 171 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 171 G C 1.447 176.323 174.900 -0.040 0.000 1.150 171 G CA 0.648 45.714 45.100 -0.057 0.000 0.776 171 G HN 0.471 nan 8.290 nan 0.000 0.542 172 A N 0.842 123.796 122.820 0.223 0.000 1.873 172 A HA 0.045 4.365 4.320 -0.001 0.000 0.215 172 A C 2.287 179.941 177.584 0.116 0.000 1.186 172 A CA 1.739 53.946 52.037 0.284 0.000 0.616 172 A CB -0.501 18.719 19.000 0.367 0.000 0.823 172 A HN 0.332 nan 8.150 nan 0.000 0.442 173 R N -0.741 119.804 120.500 0.075 0.000 2.117 173 R HA -0.154 4.186 4.340 -0.001 0.000 0.243 173 R C 2.012 178.270 176.300 -0.070 0.000 1.143 173 R CA 2.183 58.292 56.100 0.014 0.000 0.968 173 R CB -0.549 29.754 30.300 0.005 0.000 0.863 173 R HN 0.495 nan 8.270 nan 0.000 0.444 174 T N 0.117 114.578 114.554 -0.154 0.000 2.812 174 T HA -0.009 4.340 4.350 -0.001 0.000 0.264 174 T C 1.759 176.114 174.700 -0.577 0.000 1.042 174 T CA 1.159 63.066 62.100 -0.321 0.000 1.140 174 T CB -0.202 68.440 68.868 -0.377 0.000 0.870 174 T HN 0.467 nan 8.240 nan 0.000 0.445 175 A N 0.921 123.384 122.820 -0.595 0.000 1.902 175 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 175 A C 2.520 180.056 177.584 -0.080 0.000 1.181 175 A CA 1.280 52.999 52.037 -0.530 0.000 0.623 175 A CB -0.943 17.989 19.000 -0.114 0.000 0.818 175 A HN 0.356 nan 8.150 nan 0.000 0.443 176 V N 0.341 120.261 119.914 0.010 0.000 2.548 176 V HA -0.207 3.913 4.120 -0.001 0.000 0.249 176 V C 2.248 178.379 176.094 0.062 0.000 1.055 176 V CA 1.977 64.343 62.300 0.110 0.000 1.065 176 V CB -0.787 31.151 31.823 0.191 0.000 0.681 176 V HN 0.650 nan 8.190 nan 0.000 0.462 177 E N -0.724 119.474 120.200 -0.004 0.000 2.204 177 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 177 E C 2.017 178.638 176.600 0.034 0.000 0.989 177 E CA 1.394 57.791 56.400 -0.005 0.000 0.824 177 E CB -0.223 29.455 29.700 -0.038 0.000 0.756 177 E HN 0.791 nan 8.360 nan 0.000 0.477 178 Y N 1.445 121.698 120.300 -0.079 0.000 2.242 178 Y HA -0.143 4.406 4.550 -0.001 0.000 0.291 178 Y C 1.909 177.868 175.900 0.098 0.000 1.137 178 Y CA 1.165 59.279 58.100 0.025 0.000 1.181 178 Y CB -0.043 38.473 38.460 0.093 0.000 0.989 178 Y HN -0.078 nan 8.280 nan 0.000 0.527 179 L N -0.322 121.017 121.223 0.193 0.000 2.093 179 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 179 L C 2.363 179.305 176.870 0.121 0.000 1.085 179 L CA 1.251 56.194 54.840 0.171 0.000 0.755 179 L CB -0.458 41.702 42.059 0.168 0.000 0.904 179 L HN 0.295 nan 8.230 nan 0.000 0.435 180 I N -0.139 120.468 120.570 0.062 0.000 2.202 180 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 180 I C 2.731 178.829 176.117 -0.032 0.000 1.091 180 I CA 1.179 62.496 61.300 0.028 0.000 1.368 180 I CB -0.416 37.591 38.000 0.013 0.000 1.058 180 I HN 0.189 nan 8.210 nan 0.000 0.410 181 A N 0.486 123.264 122.820 -0.070 0.000 2.070 181 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 181 A C 2.304 179.797 177.584 -0.151 0.000 1.159 181 A CA 1.351 53.327 52.037 -0.101 0.000 0.656 181 A CB -0.548 18.392 19.000 -0.100 0.000 0.800 181 A HN 0.341 nan 8.150 nan 0.000 0.453 182 R N -1.892 118.488 120.500 -0.200 0.000 2.236 182 R HA 0.150 4.490 4.340 -0.001 0.000 0.208 182 R C 1.263 177.427 176.300 -0.226 0.000 1.036 182 R CA 0.690 56.658 56.100 -0.219 0.000 1.001 182 R CB 0.022 30.189 30.300 -0.221 0.000 0.896 182 R HN 0.677 nan 8.270 nan 0.000 0.464 183 G N -0.273 108.415 108.800 -0.187 0.000 2.183 183 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.168 183 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.168 183 G C -0.345 174.429 174.900 -0.210 0.000 1.008 183 G CA -0.675 44.309 45.100 -0.192 0.000 0.677 183 G HN 0.287 nan 8.290 nan 0.000 0.498 184 H N 1.016 120.055 119.070 -0.052 0.000 2.683 184 H HA 0.441 4.997 4.556 -0.001 0.000 0.339 184 H C 1.515 176.824 175.328 -0.032 0.000 1.081 184 H CA 1.173 57.193 56.048 -0.046 0.000 1.432 184 H CB 1.601 31.337 29.762 -0.043 0.000 1.462 184 H HN 0.388 nan 8.280 nan 0.000 0.557 185 T N -0.039 114.563 114.554 0.081 0.000 3.028 185 T HA 0.118 4.467 4.350 -0.001 0.000 0.250 185 T C 0.894 175.620 174.700 0.043 0.000 0.979 185 T CA -0.324 61.818 62.100 0.069 0.000 1.004 185 T CB 0.524 69.433 68.868 0.068 0.000 1.120 185 T HN 0.331 nan 8.240 nan 0.000 0.482 186 R N 1.548 121.992 120.500 -0.095 0.000 2.325 186 R HA 0.569 4.909 4.340 -0.001 0.000 0.323 186 R C -0.899 175.020 176.300 -0.634 0.000 1.177 186 R CA -0.007 55.738 56.100 -0.592 0.000 1.018 186 R CB -0.085 29.928 30.300 -0.479 0.000 1.070 186 R HN 0.475 nan 8.270 nan 0.000 0.495 187 I N 1.167 121.427 120.570 -0.517 0.000 2.509 187 I HA 0.450 4.619 4.170 -0.001 0.000 0.293 187 I C 0.587 176.705 176.117 0.002 0.000 1.020 187 I CA -0.759 60.445 61.300 -0.159 0.000 1.088 187 I CB 2.300 40.385 38.000 0.141 0.000 1.267 187 I HN 0.535 nan 8.210 nan 0.000 0.430 188 G N 3.520 112.247 108.800 -0.121 0.000 2.788 188 G HA2 0.866 4.826 3.960 -0.001 0.000 0.293 188 G HA3 0.866 4.826 3.960 -0.001 0.000 0.293 188 G C -1.669 172.992 174.900 -0.398 0.000 1.305 188 G CA -0.745 44.278 45.100 -0.127 0.000 1.005 188 G HN 0.749 nan 8.290 nan 0.000 0.496 189 A N 0.172 122.720 122.820 -0.453 0.000 2.408 189 A HA 0.636 4.956 4.320 -0.001 0.000 0.295 189 A C -1.096 176.347 177.584 -0.236 0.000 1.040 189 A CA -0.468 51.268 52.037 -0.501 0.000 0.707 189 A CB 1.134 19.582 19.000 -0.920 0.000 1.235 189 A HN 0.515 nan 8.150 nan 0.000 0.418 190 I N 3.949 124.426 120.570 -0.155 0.000 2.355 190 I HA 0.516 4.686 4.170 -0.001 0.000 0.288 190 I C 0.217 176.278 176.117 -0.093 0.000 0.999 190 I CA -0.614 60.631 61.300 -0.092 0.000 1.163 190 I CB 0.687 38.655 38.000 -0.053 0.000 1.316 190 I HN 0.515 nan 8.210 nan 0.000 0.454 191 V N 2.784 122.644 119.914 -0.089 0.000 3.113 191 V HA 1.013 5.132 4.120 -0.001 0.000 0.316 191 V C 0.476 176.527 176.094 -0.072 0.000 1.125 191 V CA -0.662 61.582 62.300 -0.095 0.000 1.026 191 V CB 1.286 33.047 31.823 -0.104 0.000 1.080 191 V HN 0.728 nan 8.190 nan 0.000 0.444 192 G N -0.165 108.586 108.800 -0.080 0.000 2.516 192 G HA2 0.365 4.324 3.960 -0.001 0.000 0.276 192 G HA3 0.365 4.324 3.960 -0.001 0.000 0.276 192 G C 0.262 175.135 174.900 -0.045 0.000 1.390 192 G CA 0.063 45.127 45.100 -0.060 0.000 1.050 192 G HN 1.410 nan 8.290 nan 0.000 0.519 193 S N -0.567 115.115 115.700 -0.030 0.000 3.298 193 S HA 0.096 4.566 4.470 -0.001 0.000 0.389 193 S C 1.836 176.424 174.600 -0.020 0.000 1.186 193 S CA 0.465 58.654 58.200 -0.019 0.000 1.034 193 S CB -0.066 63.129 63.200 -0.009 0.000 0.735 193 S HN 1.271 nan 8.310 nan 0.000 0.510 194 A N 5.153 127.964 122.820 -0.016 0.000 1.997 194 A HA -0.047 4.272 4.320 -0.001 0.000 0.221 194 A C 2.145 179.725 177.584 -0.008 0.000 1.172 194 A CA 1.982 54.012 52.037 -0.013 0.000 0.645 194 A CB -1.187 17.809 19.000 -0.006 0.000 0.813 194 A HN 1.106 nan 8.150 nan 0.000 0.454 195 G N -1.056 107.743 108.800 -0.002 0.000 2.551 195 G HA2 0.274 4.233 3.960 -0.001 0.000 0.216 195 G HA3 0.274 4.233 3.960 -0.001 0.000 0.216 195 G C 0.649 175.554 174.900 0.009 0.000 1.137 195 G CA -0.194 44.910 45.100 0.006 0.000 0.798 195 G HN 0.423 nan 8.290 nan 0.000 0.536 196 L N 0.734 121.959 121.223 0.002 0.000 2.506 196 L HA 0.046 4.386 4.340 -0.001 0.000 0.281 196 L C 2.032 178.896 176.870 -0.010 0.000 1.228 196 L CA -0.290 54.551 54.840 0.001 0.000 0.850 196 L CB 0.698 42.750 42.059 -0.012 0.000 1.110 196 L HN 0.115 nan 8.230 nan 0.000 0.496 197 M N 1.203 120.800 119.600 -0.005 0.000 2.149 197 M HA -0.201 4.279 4.480 -0.001 0.000 0.261 197 M C 2.067 178.345 176.300 -0.036 0.000 1.064 197 M CA 2.507 57.800 55.300 -0.011 0.000 1.102 197 M CB -0.098 32.501 32.600 -0.002 0.000 1.369 197 M HN 0.997 nan 8.290 nan 0.000 0.408 198 T N -2.222 112.295 114.554 -0.061 0.000 2.770 198 T HA -0.044 4.306 4.350 -0.001 0.000 0.263 198 T C 1.811 176.417 174.700 -0.157 0.000 1.039 198 T CA 1.578 63.604 62.100 -0.123 0.000 1.142 198 T CB -0.680 68.091 68.868 -0.161 0.000 0.868 198 T HN 0.389 nan 8.240 nan 0.000 0.435 199 S N 1.578 117.205 115.700 -0.122 0.000 2.359 199 S HA -0.095 4.375 4.470 -0.001 0.000 0.224 199 S C 2.195 176.751 174.600 -0.073 0.000 1.035 199 S CA 1.402 59.537 58.200 -0.109 0.000 1.018 199 S CB -0.399 62.758 63.200 -0.071 0.000 0.876 199 S HN 0.448 nan 8.310 nan 0.000 0.448 200 R N 1.009 121.482 120.500 -0.044 0.000 2.073 200 R HA -0.056 4.283 4.340 -0.001 0.000 0.234 200 R C 2.314 178.609 176.300 -0.009 0.000 1.134 200 R CA 1.543 57.634 56.100 -0.016 0.000 0.952 200 R CB -0.148 30.148 30.300 -0.006 0.000 0.850 200 R HN 0.494 nan 8.270 nan 0.000 0.433 201 E N -0.780 119.406 120.200 -0.023 0.000 2.152 201 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 201 E C 2.071 178.672 176.600 0.000 0.000 0.983 201 E CA 0.732 57.130 56.400 -0.004 0.000 0.818 201 E CB 0.122 29.819 29.700 -0.005 0.000 0.758 201 E HN 0.263 nan 8.360 nan 0.000 0.467 202 R N 0.150 120.612 120.500 -0.065 0.000 2.119 202 R HA -0.051 4.288 4.340 -0.001 0.000 0.222 202 R C 2.225 178.548 176.300 0.038 0.000 1.088 202 R CA 0.438 56.496 56.100 -0.071 0.000 0.984 202 R CB -0.102 29.999 30.300 -0.332 0.000 0.884 202 R HN 0.073 nan 8.270 nan 0.000 0.447 203 L N 1.566 122.805 121.223 0.027 0.000 2.056 203 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 203 L C 2.270 179.250 176.870 0.183 0.000 1.078 203 L CA 1.747 56.650 54.840 0.105 0.000 0.749 203 L CB -0.347 41.745 42.059 0.055 0.000 0.901 203 L HN -0.012 nan 8.230 nan 0.000 0.433 204 K N -0.902 119.561 120.400 0.105 0.000 2.032 204 K HA -0.168 4.152 4.320 -0.001 0.000 0.209 204 K C 1.997 178.653 176.600 0.095 0.000 1.048 204 K CA 1.586 57.926 56.287 0.089 0.000 0.927 204 K CB -0.661 31.871 32.500 0.053 0.000 0.712 204 K HN 0.422 nan 8.250 nan 0.000 0.441 205 G N 0.675 109.541 108.800 0.110 0.000 2.440 205 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.218 205 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.218 205 G C 1.323 176.305 174.900 0.138 0.000 1.154 205 G CA 0.873 46.040 45.100 0.112 0.000 0.767 205 G HN 0.449 nan 8.290 nan 0.000 0.552 206 F N 1.749 121.728 119.950 0.048 0.000 2.069 206 F HA -0.058 4.469 4.527 -0.001 0.000 0.298 206 F C 2.868 178.697 175.800 0.049 0.000 1.113 206 F CA 1.857 59.888 58.000 0.052 0.000 1.214 206 F CB -0.304 38.731 39.000 0.059 0.000 0.978 206 F HN 0.000 nan 8.300 nan 0.000 0.474 207 R N 0.413 120.867 120.500 -0.077 0.000 2.096 207 R HA -0.186 4.154 4.340 -0.001 0.000 0.240 207 R C 2.477 178.680 176.300 -0.162 0.000 1.139 207 R CA 1.516 57.502 56.100 -0.190 0.000 0.952 207 R CB -1.146 29.152 30.300 -0.003 0.000 0.854 207 R HN 0.451 nan 8.270 nan 0.000 0.436 208 A N 1.143 123.921 122.820 -0.070 0.000 1.940 208 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 208 A C 2.351 179.890 177.584 -0.075 0.000 1.176 208 A CA 1.774 53.779 52.037 -0.052 0.000 0.631 208 A CB -0.545 18.445 19.000 -0.016 0.000 0.814 208 A HN 0.436 nan 8.150 nan 0.000 0.446 209 A N -1.077 121.686 122.820 -0.096 0.000 1.897 209 A HA -0.023 4.297 4.320 -0.001 0.000 0.215 209 A C 2.170 179.680 177.584 -0.122 0.000 1.181 209 A CA 1.746 53.731 52.037 -0.088 0.000 0.620 209 A CB -0.413 18.551 19.000 -0.060 0.000 0.821 209 A HN 0.414 nan 8.150 nan 0.000 0.443 210 M N -0.571 118.894 119.600 -0.224 0.000 2.099 210 M HA -0.067 4.413 4.480 -0.001 0.000 0.262 210 M C 2.438 178.666 176.300 -0.120 0.000 1.067 210 M CA 1.620 56.794 55.300 -0.209 0.000 1.124 210 M CB -1.610 30.759 32.600 -0.385 0.000 1.353 210 M HN 0.433 nan 8.290 nan 0.000 0.410 211 S N 0.556 116.185 115.700 -0.118 0.000 2.359 211 S HA -0.133 4.337 4.470 -0.001 0.000 0.223 211 S C 1.962 176.533 174.600 -0.049 0.000 1.039 211 S CA 1.709 59.867 58.200 -0.069 0.000 1.042 211 S CB -0.223 62.941 63.200 -0.060 0.000 0.915 211 S HN 0.550 nan 8.310 nan 0.000 0.439 212 A N 0.397 123.187 122.820 -0.050 0.000 2.019 212 A HA 0.238 4.557 4.320 -0.001 0.000 0.219 212 A C 2.040 179.607 177.584 -0.029 0.000 1.164 212 A CA 1.593 53.609 52.037 -0.034 0.000 0.644 212 A CB -0.651 18.329 19.000 -0.033 0.000 0.805 212 A HN 0.604 nan 8.150 nan 0.000 0.449 213 A N -1.617 121.183 122.820 -0.034 0.000 2.275 213 A HA 0.432 4.751 4.320 -0.001 0.000 0.212 213 A C 1.681 179.255 177.584 -0.016 0.000 1.201 213 A CA 1.012 53.035 52.037 -0.024 0.000 0.843 213 A CB -0.930 18.056 19.000 -0.023 0.000 0.873 213 A HN 1.799 nan 8.150 nan 0.000 0.492 214 G N -0.572 108.216 108.800 -0.020 0.000 2.249 214 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.273 214 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.273 214 G C -0.047 174.852 174.900 -0.001 0.000 1.036 214 G CA 0.523 45.615 45.100 -0.012 0.000 0.824 214 G HN 0.476 nan 8.290 nan 0.000 0.504 215 L N 1.553 122.775 121.223 -0.002 0.000 2.272 215 L HA 0.413 4.752 4.340 -0.001 0.000 0.289 215 L C -1.438 175.450 176.870 0.031 0.000 1.032 215 L CA -2.195 52.664 54.840 0.031 0.000 0.810 215 L CB 1.502 43.590 42.059 0.048 0.000 1.205 215 L HN -0.019 nan 8.230 nan 0.000 0.422 216 P HA 0.063 nan 4.420 nan 0.000 0.272 216 P C -0.894 176.437 177.300 0.050 0.000 1.223 216 P CA -0.180 62.927 63.100 0.012 0.000 0.784 216 P CB 1.918 33.609 31.700 -0.014 0.000 0.923 217 V N 3.595 123.495 119.914 -0.023 0.000 2.443 217 V HA 0.406 4.526 4.120 -0.001 0.000 0.293 217 V C -0.286 175.662 176.094 -0.242 0.000 1.021 217 V CA -0.967 61.344 62.300 0.018 0.000 0.848 217 V CB 1.172 33.103 31.823 0.180 0.000 0.998 217 V HN 0.366 nan 8.190 nan 0.000 0.424 218 R N 4.753 124.780 120.500 -0.789 0.000 2.347 218 R HA 0.314 4.654 4.340 -0.001 0.000 0.304 218 R C 1.283 177.378 176.300 -0.341 0.000 1.072 218 R CA -0.243 55.412 56.100 -0.742 0.000 0.980 218 R CB 0.671 30.199 30.300 -1.287 0.000 0.986 218 R HN 0.723 nan 8.270 nan 0.000 0.448 219 Q N 2.490 122.195 119.800 -0.159 0.000 2.217 219 Q HA -0.240 4.099 4.340 -0.001 0.000 0.209 219 Q C 1.103 177.100 176.000 -0.005 0.000 0.988 219 Q CA 1.700 57.482 55.803 -0.035 0.000 0.878 219 Q CB 0.114 28.831 28.738 -0.035 0.000 0.909 219 Q HN 0.701 nan 8.270 nan 0.000 0.424 220 E N -1.635 118.524 120.200 -0.069 0.000 2.515 220 E HA -0.163 4.187 4.350 -0.001 0.000 0.201 220 E C 0.844 177.563 176.600 0.198 0.000 1.071 220 E CA 0.416 56.831 56.400 0.025 0.000 0.880 220 E CB -0.301 29.396 29.700 -0.006 0.000 0.828 220 E HN 0.388 nan 8.360 nan 0.000 0.540 221 W N 1.178 122.499 121.300 0.034 0.000 3.197 221 W HA 0.307 4.967 4.660 -0.001 0.000 0.274 221 W C 0.574 177.077 176.519 -0.026 0.000 1.297 221 W CA -0.741 56.620 57.345 0.027 0.000 1.662 221 W CB 0.205 29.713 29.460 0.080 0.000 1.106 221 W HN -0.088 nan 8.180 nan 0.000 0.663 222 I N 0.858 121.534 120.570 0.176 0.000 2.377 222 I HA 0.540 4.710 4.170 -0.001 0.000 0.293 222 I C 0.146 176.279 176.117 0.026 0.000 0.987 222 I CA -0.758 60.572 61.300 0.051 0.000 1.185 222 I CB 0.649 38.684 38.000 0.058 0.000 1.341 222 I HN -0.277 nan 8.210 nan 0.000 0.455 223 A N 4.736 127.550 122.820 -0.011 0.000 2.414 223 A HA 0.932 5.252 4.320 -0.001 0.000 0.306 223 A C -0.568 177.001 177.584 -0.025 0.000 1.054 223 A CA -0.450 51.583 52.037 -0.007 0.000 0.724 223 A CB 1.902 20.900 19.000 -0.002 0.000 1.267 223 A HN 0.846 nan 8.150 nan 0.000 0.418 232 G N 2.582 111.371 108.800 -0.019 0.000 2.176 232 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.252 232 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.252 232 G C 0.587 175.482 174.900 -0.009 0.000 1.024 232 G CA 1.004 46.094 45.100 -0.016 0.000 0.755 232 G HN 0.483 nan 8.290 nan 0.000 0.507 233 R N -0.054 120.441 120.500 -0.007 0.000 2.066 233 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 233 R C 2.031 178.331 176.300 0.001 0.000 1.131 233 R CA 1.851 57.949 56.100 -0.002 0.000 0.955 233 R CB -0.302 29.995 30.300 -0.005 0.000 0.851 233 R HN 0.366 nan 8.270 nan 0.000 0.432 234 D N -0.206 120.193 120.400 -0.001 0.000 2.116 234 D HA -0.137 4.503 4.640 -0.001 0.000 0.193 234 D C 1.763 178.066 176.300 0.005 0.000 0.998 234 D CA 1.681 55.682 54.000 0.002 0.000 0.836 234 D CB -0.672 40.128 40.800 0.000 0.000 0.951 234 D HN 0.527 nan 8.370 nan 0.000 0.449 235 G N 0.812 109.612 108.800 0.001 0.000 2.446 235 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 235 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 235 G C 1.739 176.643 174.900 0.007 0.000 1.168 235 G CA 1.638 46.740 45.100 0.003 0.000 0.771 235 G HN 0.424 nan 8.290 nan 0.000 0.551 236 A N 0.896 123.718 122.820 0.003 0.000 1.858 236 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 236 A C 2.414 180.006 177.584 0.015 0.000 1.190 236 A CA 1.435 53.476 52.037 0.007 0.000 0.617 236 A CB -0.492 18.513 19.000 0.008 0.000 0.827 236 A HN 0.371 nan 8.150 nan 0.000 0.443 237 I N -0.361 120.217 120.570 0.015 0.000 2.143 237 I HA -0.378 3.791 4.170 -0.001 0.000 0.245 237 I C 2.631 178.763 176.117 0.024 0.000 1.068 237 I CA 2.278 63.589 61.300 0.018 0.000 1.326 237 I CB -0.287 37.721 38.000 0.014 0.000 1.028 237 I HN 0.445 nan 8.210 nan 0.000 0.412 238 K N 0.658 121.073 120.400 0.025 0.000 2.025 238 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 238 K C 2.155 178.786 176.600 0.051 0.000 1.049 238 K CA 1.733 58.041 56.287 0.034 0.000 0.933 238 K CB -0.096 32.422 32.500 0.029 0.000 0.714 238 K HN 0.300 nan 8.250 nan 0.000 0.438 239 V N 0.594 120.541 119.914 0.054 0.000 2.626 239 V HA -0.109 4.010 4.120 -0.001 0.000 0.252 239 V C 1.686 177.825 176.094 0.075 0.000 1.067 239 V CA 1.377 63.729 62.300 0.087 0.000 1.081 239 V CB -0.271 31.609 31.823 0.096 0.000 0.686 239 V HN 0.284 nan 8.190 nan 0.000 0.468 240 L N 1.269 122.516 121.223 0.040 0.000 2.492 240 L HA 0.058 4.398 4.340 -0.001 0.000 0.223 240 L C 2.205 179.098 176.870 0.038 0.000 1.132 240 L CA 1.291 56.146 54.840 0.026 0.000 0.850 240 L CB -0.467 41.600 42.059 0.014 0.000 0.966 240 L HN 0.613 nan 8.230 nan 0.000 0.454 241 T N -3.315 111.267 114.554 0.046 0.000 3.186 241 T HA 0.238 4.588 4.350 -0.001 0.000 0.257 241 T C 0.942 175.679 174.700 0.061 0.000 1.029 241 T CA -0.101 62.026 62.100 0.046 0.000 0.916 241 T CB -0.069 68.821 68.868 0.036 0.000 1.041 241 T HN 0.159 nan 8.240 nan 0.000 0.562 242 G N 0.364 109.216 108.800 0.088 0.000 2.684 242 G HA2 0.481 4.441 3.960 -0.001 0.000 0.255 242 G HA3 0.481 4.441 3.960 -0.001 0.000 0.255 242 G C 1.138 176.105 174.900 0.111 0.000 1.219 242 G CA -0.330 44.837 45.100 0.113 0.000 0.901 242 G HN 0.379 nan 8.290 nan 0.000 0.548 243 A N -0.621 122.265 122.820 0.110 0.000 2.014 243 A HA 0.147 4.467 4.320 -0.001 0.000 0.218 243 A C 0.816 178.473 177.584 0.121 0.000 1.163 243 A CA 1.289 53.382 52.037 0.093 0.000 0.652 243 A CB 0.117 19.157 19.000 0.067 0.000 0.808 243 A HN 0.412 nan 8.150 nan 0.000 0.449 244 D N -0.438 120.080 120.400 0.197 0.000 2.513 244 D HA 0.268 4.908 4.640 -0.001 0.000 0.295 244 D C -0.132 176.362 176.300 0.322 0.000 1.202 244 D CA -0.362 53.785 54.000 0.245 0.000 0.849 244 D CB 0.396 41.380 40.800 0.306 0.000 1.116 244 D HN 0.563 nan 8.370 nan 0.000 0.502 245 R N 0.281 120.877 120.500 0.161 0.000 2.734 245 R HA 0.377 4.717 4.340 -0.001 0.000 0.266 245 R C -2.296 173.904 176.300 -0.166 0.000 1.044 245 R CA -0.873 55.256 56.100 0.047 0.000 1.128 245 R CB -0.185 30.130 30.300 0.025 0.000 1.010 245 R HN -0.035 nan 8.270 nan 0.000 0.461 246 P HA 0.031 nan 4.420 nan 0.000 0.272 246 P C -0.094 177.051 177.300 -0.258 0.000 1.230 246 P CA -0.331 62.440 63.100 -0.548 0.000 0.788 246 P CB 1.019 32.338 31.700 -0.635 0.000 0.949 247 T N -2.743 111.687 114.554 -0.206 0.000 3.040 247 T HA 0.523 4.872 4.350 -0.001 0.000 0.250 247 T C 0.547 175.116 174.700 -0.218 0.000 1.058 247 T CA -0.058 62.002 62.100 -0.068 0.000 0.988 247 T CB 0.109 69.073 68.868 0.161 0.000 0.993 247 T HN 0.595 nan 8.240 nan 0.000 0.519 248 A N 0.966 123.583 122.820 -0.338 0.000 2.572 248 A HA 0.739 5.058 4.320 -0.001 0.000 0.295 248 A C -1.935 175.516 177.584 -0.222 0.000 1.072 248 A CA -0.765 51.029 52.037 -0.405 0.000 0.691 248 A CB 1.454 19.997 19.000 -0.762 0.000 1.291 248 A HN 0.180 nan 8.150 nan 0.000 0.404 249 L N 1.253 122.396 121.223 -0.133 0.000 2.408 249 L HA 0.558 4.897 4.340 -0.001 0.000 0.268 249 L C -0.735 176.114 176.870 -0.034 0.000 0.986 249 L CA -0.523 54.262 54.840 -0.092 0.000 0.820 249 L CB 1.517 43.541 42.059 -0.058 0.000 1.303 249 L HN 0.771 nan 8.230 nan 0.000 0.411 250 L N 3.348 124.534 121.223 -0.062 0.000 2.290 250 L HA 0.620 4.959 4.340 -0.001 0.000 0.284 250 L C 0.252 177.107 176.870 -0.024 0.000 1.078 250 L CA 0.305 55.148 54.840 0.004 0.000 0.815 250 L CB 1.116 43.183 42.059 0.013 0.000 1.162 250 L HN 0.807 nan 8.230 nan 0.000 0.435 251 T N 0.640 115.221 114.554 0.045 0.000 2.829 251 T HA 0.370 4.720 4.350 -0.001 0.000 0.282 251 T C 0.940 175.675 174.700 0.059 0.000 0.990 251 T CA -0.092 62.025 62.100 0.029 0.000 1.028 251 T CB 1.265 70.163 68.868 0.049 0.000 0.951 251 T HN 0.692 nan 8.240 nan 0.000 0.460 252 S N 0.970 116.647 115.700 -0.039 0.000 2.593 252 S HA 0.322 4.792 4.470 -0.001 0.000 0.217 252 S C 0.706 175.223 174.600 -0.140 0.000 0.966 252 S CA 0.032 58.136 58.200 -0.160 0.000 0.914 252 S CB -0.701 62.361 63.200 -0.230 0.000 0.776 252 S HN 1.358 nan 8.310 nan 0.000 0.523 253 S N -0.116 115.577 115.700 -0.011 0.000 2.643 253 S HA 0.324 4.794 4.470 -0.001 0.000 0.266 253 S C 0.460 175.107 174.600 0.078 0.000 1.130 253 S CA -0.191 58.032 58.200 0.039 0.000 0.817 253 S CB -0.077 63.079 63.200 -0.074 0.000 1.107 253 S HN 0.512 nan 8.310 nan 0.000 0.471 254 H N 0.719 119.837 119.070 0.079 0.000 2.421 254 H HA 0.176 4.731 4.556 -0.001 0.000 0.298 254 H C 2.024 177.461 175.328 0.182 0.000 1.087 254 H CA 1.504 57.636 56.048 0.140 0.000 1.330 254 H CB -0.157 29.697 29.762 0.154 0.000 1.388 254 H HN 0.559 nan 8.280 nan 0.000 0.526 255 R N 0.711 120.919 120.500 -0.487 0.000 2.075 255 R HA 0.009 4.349 4.340 -0.001 0.000 0.232 255 R C 2.088 178.333 176.300 -0.092 0.000 1.126 255 R CA 1.587 57.506 56.100 -0.302 0.000 0.963 255 R CB -0.196 29.904 30.300 -0.334 0.000 0.858 255 R HN 0.422 nan 8.270 nan 0.000 0.435 256 I N -0.062 120.467 120.570 -0.069 0.000 2.493 256 I HA -0.200 3.969 4.170 -0.001 0.000 0.254 256 I C 1.628 177.760 176.117 0.025 0.000 1.160 256 I CA 1.178 62.464 61.300 -0.024 0.000 1.445 256 I CB -0.050 37.929 38.000 -0.035 0.000 1.086 256 I HN 0.216 nan 8.210 nan 0.000 0.433 257 T N -0.075 114.523 114.554 0.074 0.000 2.942 257 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 257 T C 1.663 176.469 174.700 0.176 0.000 1.062 257 T CA 0.892 63.076 62.100 0.140 0.000 1.139 257 T CB -0.108 68.871 68.868 0.185 0.000 0.883 257 T HN 0.409 nan 8.240 nan 0.000 0.468 258 E N 0.968 121.260 120.200 0.153 0.000 2.038 258 E HA -0.099 4.251 4.350 -0.001 0.000 0.195 258 E C 2.596 179.197 176.600 0.003 0.000 1.000 258 E CA 1.081 57.501 56.400 0.033 0.000 0.803 258 E CB -0.473 29.213 29.700 -0.025 0.000 0.750 258 E HN 0.508 nan 8.360 nan 0.000 0.448 259 G N 1.203 110.005 108.800 0.002 0.000 2.440 259 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 259 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 259 G C 1.694 176.600 174.900 0.010 0.000 1.154 259 G CA 1.027 46.125 45.100 -0.003 0.000 0.767 259 G HN 0.357 nan 8.290 nan 0.000 0.552 260 A N 0.170 123.006 122.820 0.027 0.000 1.969 260 A HA 0.127 4.447 4.320 -0.001 0.000 0.218 260 A C 2.400 180.014 177.584 0.050 0.000 1.169 260 A CA 1.660 53.719 52.037 0.037 0.000 0.635 260 A CB -0.259 18.769 19.000 0.046 0.000 0.810 260 A HN 0.298 nan 8.150 nan 0.000 0.445 261 M N -0.533 119.096 119.600 0.048 0.000 2.175 261 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 261 M C 2.155 178.462 176.300 0.012 0.000 1.063 261 M CA 1.353 56.672 55.300 0.032 0.000 1.119 261 M CB -1.387 31.213 32.600 0.000 0.000 1.377 261 M HN 0.534 nan 8.290 nan 0.000 0.415 262 Q N -0.139 119.659 119.800 -0.003 0.000 2.079 262 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 262 Q C 2.267 178.271 176.000 0.006 0.000 0.974 262 Q CA 1.688 57.486 55.803 -0.009 0.000 0.840 262 Q CB -0.290 28.437 28.738 -0.019 0.000 0.898 262 Q HN 0.563 nan 8.270 nan 0.000 0.430 263 A N 0.968 123.796 122.820 0.013 0.000 1.917 263 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 263 A C 2.069 179.668 177.584 0.026 0.000 1.182 263 A CA 1.288 53.336 52.037 0.018 0.000 0.633 263 A CB -0.830 18.182 19.000 0.019 0.000 0.819 263 A HN 0.311 nan 8.150 nan 0.000 0.448 264 L N 0.319 121.565 121.223 0.039 0.000 1.989 264 L HA -0.246 4.093 4.340 -0.001 0.000 0.211 264 L C 2.471 179.366 176.870 0.042 0.000 1.071 264 L CA 1.946 56.817 54.840 0.052 0.000 0.749 264 L CB -0.689 41.422 42.059 0.086 0.000 0.890 264 L HN 0.783 nan 8.230 nan 0.000 0.431 265 N N -0.933 117.788 118.700 0.035 0.000 2.467 265 N HA -0.074 4.666 4.740 -0.001 0.000 0.184 265 N C 1.555 177.076 175.510 0.018 0.000 1.106 265 N CA 0.328 53.394 53.050 0.028 0.000 0.892 265 N CB 0.270 38.773 38.487 0.027 0.000 0.969 265 N HN 0.121 nan 8.380 nan 0.000 0.454 266 V N 1.551 121.474 119.914 0.015 0.000 2.307 266 V HA -0.130 3.989 4.120 -0.001 0.000 0.245 266 V C 2.282 178.386 176.094 0.016 0.000 1.045 266 V CA 1.253 63.561 62.300 0.012 0.000 1.024 266 V CB -0.311 31.518 31.823 0.010 0.000 0.651 266 V HN 0.346 nan 8.190 nan 0.000 0.449 267 L N 0.119 121.354 121.223 0.020 0.000 2.554 267 L HA 0.230 4.570 4.340 -0.001 0.000 0.226 267 L C 1.704 178.588 176.870 0.023 0.000 1.137 267 L CA 0.852 55.705 54.840 0.021 0.000 0.863 267 L CB -0.518 41.556 42.059 0.023 0.000 0.985 267 L HN 0.586 nan 8.230 nan 0.000 0.451 268 G N 0.569 109.383 108.800 0.024 0.000 2.143 268 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 268 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 268 G C 0.189 175.107 174.900 0.030 0.000 0.991 268 G CA -0.017 45.098 45.100 0.025 0.000 0.689 268 G HN 0.237 nan 8.290 nan 0.000 0.522 269 L N -0.827 120.417 121.223 0.036 0.000 2.439 269 L HA 0.658 4.997 4.340 -0.001 0.000 0.259 269 L C 1.042 177.947 176.870 0.057 0.000 1.129 269 L CA -0.933 53.931 54.840 0.040 0.000 0.803 269 L CB 0.913 42.995 42.059 0.038 0.000 1.161 269 L HN 0.106 nan 8.230 nan 0.000 0.462 270 R N 0.681 121.213 120.500 0.054 0.000 2.343 270 R HA 0.250 4.590 4.340 -0.001 0.000 0.320 270 R C -1.016 175.335 176.300 0.086 0.000 0.956 270 R CA -0.661 55.483 56.100 0.074 0.000 0.836 270 R CB 1.195 31.524 30.300 0.049 0.000 1.151 270 R HN 0.375 nan 8.270 nan 0.000 0.450 271 Y N 2.868 123.193 120.300 0.041 0.000 2.620 271 Y HA 0.165 4.714 4.550 -0.001 0.000 0.330 271 Y C 1.133 177.066 175.900 0.055 0.000 1.186 271 Y CA 2.095 60.225 58.100 0.050 0.000 1.467 271 Y CB 0.366 38.865 38.460 0.065 0.000 1.262 271 Y HN 0.897 nan 8.280 nan 0.000 0.550 272 G N 4.662 112.978 108.800 -0.806 0.000 3.299 272 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.251 272 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.251 272 G C -1.447 173.336 174.900 -0.194 0.000 1.741 272 G CA -0.119 44.680 45.100 -0.502 0.000 1.151 272 G HN 0.534 nan 8.290 nan 0.000 0.561 273 P HA 0.074 nan 4.420 nan 0.000 0.215 273 P C 1.040 178.328 177.300 -0.021 0.000 1.153 273 P CA 1.978 65.054 63.100 -0.041 0.000 0.853 273 P CB -0.118 31.569 31.700 -0.021 0.000 0.788 274 D N -1.327 119.061 120.400 -0.020 0.000 2.197 274 D HA 0.038 4.677 4.640 -0.001 0.000 0.212 274 D C 0.457 176.751 176.300 -0.010 0.000 0.963 274 D CA 0.945 54.943 54.000 -0.004 0.000 0.864 274 D CB 0.089 40.894 40.800 0.009 0.000 1.009 274 D HN 0.002 nan 8.370 nan 0.000 0.479 275 V N 1.213 121.108 119.914 -0.031 0.000 2.623 275 V HA 0.233 4.352 4.120 -0.001 0.000 0.304 275 V C -0.417 175.615 176.094 -0.103 0.000 1.054 275 V CA -0.811 61.461 62.300 -0.046 0.000 0.882 275 V CB 2.696 34.515 31.823 -0.006 0.000 1.002 275 V HN -0.115 nan 8.190 nan 0.000 0.424 276 E N 3.812 123.928 120.200 -0.140 0.000 2.248 276 E HA 0.686 5.035 4.350 -0.001 0.000 0.272 276 E C -1.119 175.475 176.600 -0.010 0.000 1.008 276 E CA -0.597 55.726 56.400 -0.127 0.000 0.856 276 E CB 2.371 32.033 29.700 -0.063 0.000 1.120 276 E HN 0.512 nan 8.360 nan 0.000 0.397 277 I N 1.837 122.510 120.570 0.172 0.000 2.545 277 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 277 I C -0.764 175.457 176.117 0.174 0.000 1.040 277 I CA -1.145 60.261 61.300 0.178 0.000 1.068 277 I CB 1.911 40.057 38.000 0.243 0.000 1.251 277 I HN 0.240 nan 8.210 nan 0.000 0.424 278 V N 1.908 121.907 119.914 0.142 0.000 2.495 278 V HA 0.778 4.898 4.120 -0.001 0.000 0.298 278 V C -0.385 175.793 176.094 0.140 0.000 1.031 278 V CA -0.363 62.029 62.300 0.154 0.000 0.871 278 V CB 1.491 33.445 31.823 0.217 0.000 0.988 278 V HN 0.744 nan 8.190 nan 0.000 0.432 279 S N 3.485 119.251 115.700 0.110 0.000 2.599 279 S HA 0.799 5.268 4.470 -0.001 0.000 0.294 279 S C -0.859 173.843 174.600 0.170 0.000 1.094 279 S CA -0.593 57.692 58.200 0.141 0.000 0.931 279 S CB 1.482 64.720 63.200 0.062 0.000 1.093 279 S HN 0.614 nan 8.310 nan 0.000 0.488 280 F N 2.216 122.176 119.950 0.018 0.000 2.380 280 F HA 0.370 4.896 4.527 -0.001 0.000 0.325 280 F C 0.241 176.052 175.800 0.018 0.000 1.136 280 F CA 0.402 58.413 58.000 0.018 0.000 1.171 280 F CB 0.636 39.638 39.000 0.004 0.000 1.230 280 F HN 0.580 nan 8.300 nan 0.000 0.554 281 D N 1.323 121.808 120.400 0.142 0.000 7.320 281 D HA -0.201 4.438 4.640 -0.001 0.000 0.246 281 D C -1.269 174.997 176.300 -0.057 0.000 2.057 281 D CA -0.062 53.986 54.000 0.080 0.000 1.893 281 D CB -0.552 40.349 40.800 0.168 0.000 0.755 281 D HN 0.397 nan 8.370 nan 0.000 0.463 282 N N 2.792 121.432 118.700 -0.100 0.000 2.482 282 N HA 0.226 4.965 4.740 -0.001 0.000 0.242 282 N C -0.714 174.674 175.510 -0.204 0.000 1.100 282 N CA -0.195 52.760 53.050 -0.158 0.000 0.946 282 N CB 0.303 38.708 38.487 -0.137 0.000 1.227 282 N HN 0.331 nan 8.380 nan 0.000 0.508 283 L N 4.678 125.705 121.223 -0.327 0.000 2.317 283 L HA 0.420 4.760 4.340 -0.001 0.000 0.281 283 L C -1.241 175.328 176.870 -0.502 0.000 1.024 283 L CA -1.717 52.892 54.840 -0.384 0.000 0.810 283 L CB 1.657 43.422 42.059 -0.491 0.000 1.240 283 L HN 0.273 nan 8.230 nan 0.000 0.427 284 P HA -0.161 nan 4.420 nan 0.000 0.216 284 P C 1.595 178.380 177.300 -0.859 0.000 1.150 284 P CA 1.370 64.216 63.100 -0.423 0.000 0.837 284 P CB -0.028 31.567 31.700 -0.175 0.000 0.786 285 W N -1.039 119.823 121.300 -0.731 0.000 2.392 285 W HA -0.068 4.592 4.660 -0.001 0.000 0.279 285 W C 1.454 177.538 176.519 -0.724 0.000 1.225 285 W CA 0.607 57.382 57.345 -0.950 0.000 1.233 285 W CB -1.687 27.604 29.460 -0.281 0.000 1.122 285 W HN -0.050 nan 8.180 nan 0.000 0.561 286 M N 1.428 120.380 119.600 -1.080 0.000 2.279 286 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 286 M C 2.403 178.326 176.300 -0.629 0.000 1.062 286 M CA 2.192 56.934 55.300 -0.930 0.000 1.099 286 M CB -0.467 31.561 32.600 -0.953 0.000 1.394 286 M HN 0.086 nan 8.290 nan 0.000 0.426 287 A N -0.908 121.443 122.820 -0.782 0.000 2.238 287 A HA 0.040 4.359 4.320 -0.001 0.000 0.208 287 A C 1.106 178.561 177.584 -0.214 0.000 1.177 287 A CA 0.446 52.065 52.037 -0.697 0.000 0.804 287 A CB -0.603 17.938 19.000 -0.764 0.000 0.823 287 A HN 0.412 nan 8.150 nan 0.000 0.482 288 F N -0.829 119.063 119.950 -0.096 0.000 2.776 288 F HA 0.292 4.819 4.527 -0.001 0.000 0.300 288 F C 0.503 176.312 175.800 0.015 0.000 1.116 288 F CA -1.150 56.842 58.000 -0.012 0.000 1.375 288 F CB -0.485 38.543 39.000 0.046 0.000 1.109 288 F HN 0.004 nan 8.300 nan 0.000 0.585 289 L N 0.332 121.640 121.223 0.142 0.000 2.439 289 L HA 0.233 4.572 4.340 -0.001 0.000 0.261 289 L C -0.230 176.761 176.870 0.202 0.000 1.153 289 L CA -0.422 54.503 54.840 0.142 0.000 0.808 289 L CB 0.452 42.504 42.059 -0.010 0.000 1.126 289 L HN -0.080 nan 8.230 nan 0.000 0.460 290 D N 2.767 123.334 120.400 0.279 0.000 2.440 290 D HA 0.432 5.072 4.640 -0.001 0.000 0.239 290 D C -2.412 174.045 176.300 0.263 0.000 1.084 290 D CA -1.379 52.757 54.000 0.228 0.000 0.843 290 D CB 1.322 42.212 40.800 0.150 0.000 1.097 290 D HN 0.240 nan 8.370 nan 0.000 0.531 291 P HA 0.329 nan 4.420 nan 0.000 0.274 291 P C -2.677 174.773 177.300 0.251 0.000 1.256 291 P CA -1.519 61.684 63.100 0.172 0.000 0.795 291 P CB -0.064 31.704 31.700 0.112 0.000 1.038 292 P HA 0.104 nan 4.420 nan 0.000 0.266 292 P C -0.240 177.130 177.300 0.116 0.000 1.195 292 P CA 0.270 63.392 63.100 0.036 0.000 0.768 292 P CB 0.229 31.901 31.700 -0.048 0.000 0.838 293 L N 6.532 127.771 121.223 0.027 0.000 2.283 293 L HA 0.312 4.652 4.340 -0.001 0.000 0.287 293 L C -2.153 174.746 176.870 0.048 0.000 1.073 293 L CA -2.095 52.791 54.840 0.076 0.000 0.822 293 L CB 0.725 42.735 42.059 -0.083 0.000 1.186 293 L HN 0.238 nan 8.230 nan 0.000 0.436 294 P HA 0.133 nan 4.420 nan 0.000 0.271 294 P C -1.318 175.837 177.300 -0.242 0.000 1.216 294 P CA -0.080 62.840 63.100 -0.301 0.000 0.776 294 P CB 1.041 32.430 31.700 -0.519 0.000 0.881 295 V N 1.893 121.563 119.914 -0.406 0.000 2.925 295 V HA 0.439 4.558 4.120 -0.001 0.000 0.311 295 V C -0.171 175.779 176.094 -0.241 0.000 1.104 295 V CA -1.198 60.964 62.300 -0.229 0.000 0.954 295 V CB 2.151 33.850 31.823 -0.206 0.000 1.022 295 V HN 0.378 nan 8.190 nan 0.000 0.427 296 V N 1.956 121.732 119.914 -0.230 0.000 2.334 296 V HA 0.420 4.540 4.120 -0.001 0.000 0.267 296 V C 0.263 176.186 176.094 -0.286 0.000 1.040 296 V CA 0.022 62.122 62.300 -0.334 0.000 0.866 296 V CB 0.737 32.109 31.823 -0.751 0.000 1.019 296 V HN 1.077 nan 8.190 nan 0.000 0.468 297 E N 5.276 125.365 120.200 -0.186 0.000 2.376 297 E HA 0.182 4.532 4.350 -0.001 0.000 0.266 297 E C -0.299 176.266 176.600 -0.058 0.000 1.009 297 E CA -0.168 56.164 56.400 -0.113 0.000 0.902 297 E CB 0.640 30.268 29.700 -0.121 0.000 0.972 297 E HN 0.824 nan 8.360 nan 0.000 0.439 298 Q N 4.372 124.185 119.800 0.021 0.000 2.230 298 Q HA 0.270 4.609 4.340 -0.001 0.000 0.253 298 Q C -2.013 174.000 176.000 0.022 0.000 0.919 298 Q CA -2.082 53.771 55.803 0.083 0.000 0.908 298 Q CB 1.513 30.399 28.738 0.248 0.000 1.245 298 Q HN 0.459 nan 8.270 nan 0.000 0.437 299 P HA -0.007 nan 4.420 nan 0.000 0.226 299 P C 0.626 177.884 177.300 -0.069 0.000 1.783 299 P CA 0.081 63.164 63.100 -0.027 0.000 0.980 299 P CB -0.364 31.329 31.700 -0.013 0.000 1.967 300 T N -0.943 113.535 114.554 -0.127 0.000 2.720 300 T HA -0.198 4.152 4.350 -0.001 0.000 0.268 300 T C 1.814 176.380 174.700 -0.225 0.000 1.037 300 T CA 1.005 62.934 62.100 -0.285 0.000 1.144 300 T CB -0.375 68.249 68.868 -0.407 0.000 0.864 300 T HN 0.150 nan 8.240 nan 0.000 0.444 301 R N 0.543 120.955 120.500 -0.146 0.000 2.075 301 R HA 0.129 4.469 4.340 -0.001 0.000 0.232 301 R C 2.823 179.076 176.300 -0.079 0.000 1.126 301 R CA 1.353 57.390 56.100 -0.106 0.000 0.963 301 R CB -0.274 29.979 30.300 -0.079 0.000 0.858 301 R HN 0.266 nan 8.270 nan 0.000 0.435 302 R N 1.145 121.606 120.500 -0.064 0.000 2.096 302 R HA -0.059 4.281 4.340 -0.001 0.000 0.235 302 R C 1.878 178.157 176.300 -0.035 0.000 1.127 302 R CA 1.366 57.442 56.100 -0.040 0.000 0.968 302 R CB -0.469 29.814 30.300 -0.029 0.000 0.861 302 R HN 0.193 nan 8.270 nan 0.000 0.440 303 I N -0.325 120.216 120.570 -0.048 0.000 2.163 303 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 303 I C 2.332 178.429 176.117 -0.033 0.000 1.085 303 I CA 1.718 62.999 61.300 -0.031 0.000 1.347 303 I CB -0.779 37.198 38.000 -0.038 0.000 1.044 303 I HN 0.435 nan 8.210 nan 0.000 0.408 304 G N -0.151 108.612 108.800 -0.062 0.000 2.459 304 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.217 304 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.217 304 G C 1.523 176.403 174.900 -0.034 0.000 1.183 304 G CA 1.016 46.091 45.100 -0.042 0.000 0.776 304 G HN 0.452 nan 8.290 nan 0.000 0.552 305 Q N -0.237 119.542 119.800 -0.035 0.000 2.045 305 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 305 Q C 2.419 178.403 176.000 -0.026 0.000 0.991 305 Q CA 1.866 57.652 55.803 -0.027 0.000 0.851 305 Q CB -0.146 28.579 28.738 -0.021 0.000 0.911 305 Q HN 0.405 nan 8.270 nan 0.000 0.418 306 E N 0.096 120.286 120.200 -0.016 0.000 2.106 306 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 306 E C 1.878 178.472 176.600 -0.012 0.000 0.984 306 E CA 1.092 57.490 56.400 -0.005 0.000 0.806 306 E CB -0.328 29.376 29.700 0.006 0.000 0.750 306 E HN 0.516 nan 8.360 nan 0.000 0.458 307 A N 1.006 123.816 122.820 -0.016 0.000 1.877 307 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 307 A C 2.206 179.757 177.584 -0.055 0.000 1.186 307 A CA 1.859 53.884 52.037 -0.020 0.000 0.620 307 A CB -0.424 18.573 19.000 -0.006 0.000 0.822 307 A HN 0.203 nan 8.150 nan 0.000 0.443 308 M N -0.431 119.125 119.600 -0.073 0.000 2.213 308 M HA -0.046 4.434 4.480 -0.001 0.000 0.263 308 M C 1.996 178.192 176.300 -0.173 0.000 1.062 308 M CA 1.384 56.605 55.300 -0.132 0.000 1.105 308 M CB -0.465 32.062 32.600 -0.121 0.000 1.385 308 M HN 0.389 nan 8.290 nan 0.000 0.417 309 R N -1.025 119.402 120.500 -0.122 0.000 2.066 309 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 309 R C 2.334 178.569 176.300 -0.108 0.000 1.131 309 R CA 1.866 57.877 56.100 -0.148 0.000 0.955 309 R CB -0.444 29.829 30.300 -0.044 0.000 0.851 309 R HN 0.464 nan 8.270 nan 0.000 0.432 310 M N 0.571 120.173 119.600 0.003 0.000 2.213 310 M HA -0.169 4.310 4.480 -0.001 0.000 0.263 310 M C 1.921 178.210 176.300 -0.018 0.000 1.062 310 M CA 1.386 56.721 55.300 0.058 0.000 1.105 310 M CB 0.030 32.651 32.600 0.035 0.000 1.385 310 M HN 0.160 nan 8.290 nan 0.000 0.417 311 L N 0.690 121.854 121.223 -0.098 0.000 2.056 311 L HA -0.099 4.241 4.340 -0.001 0.000 0.207 311 L C 1.985 178.743 176.870 -0.188 0.000 1.078 311 L CA 1.748 56.503 54.840 -0.140 0.000 0.749 311 L CB -0.459 41.496 42.059 -0.173 0.000 0.901 311 L HN 0.331 nan 8.230 nan 0.000 0.433 312 I N -1.311 119.086 120.570 -0.289 0.000 2.315 312 I HA -0.279 3.891 4.170 -0.001 0.000 0.248 312 I C 2.385 178.372 176.117 -0.216 0.000 1.117 312 I CA 0.754 61.840 61.300 -0.358 0.000 1.404 312 I CB -0.517 37.189 38.000 -0.490 0.000 1.071 312 I HN 0.352 nan 8.210 nan 0.000 0.419 313 H N 0.401 119.423 119.070 -0.079 0.000 2.321 313 H HA -0.126 4.430 4.556 -0.001 0.000 0.300 313 H C 2.372 177.677 175.328 -0.038 0.000 1.087 313 H CA 1.575 57.597 56.048 -0.043 0.000 1.319 313 H CB -0.410 29.330 29.762 -0.037 0.000 1.379 313 H HN 0.345 nan 8.280 nan 0.000 0.501 314 M N -0.125 119.513 119.600 0.064 0.000 2.213 314 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 314 M C 2.374 178.674 176.300 -0.001 0.000 1.062 314 M CA 1.344 56.654 55.300 0.017 0.000 1.105 314 M CB -0.165 32.423 32.600 -0.020 0.000 1.385 314 M HN 0.120 nan 8.290 nan 0.000 0.417 315 I N -0.212 120.345 120.570 -0.022 0.000 2.286 315 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 315 I C 1.638 177.781 176.117 0.043 0.000 1.104 315 I CA 1.265 62.566 61.300 0.003 0.000 1.397 315 I CB -0.229 37.779 38.000 0.013 0.000 1.072 315 I HN 0.285 nan 8.210 nan 0.000 0.417 316 E N 0.665 120.896 120.200 0.051 0.000 2.465 316 E HA 0.130 4.479 4.350 -0.001 0.000 0.191 316 E C 1.059 177.695 176.600 0.060 0.000 1.053 316 E CA 0.369 56.807 56.400 0.063 0.000 0.869 316 E CB 0.333 30.076 29.700 0.071 0.000 0.977 316 E HN 0.525 nan 8.360 nan 0.000 0.483 317 G N 2.410 111.243 108.800 0.056 0.000 2.221 317 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.265 317 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.265 317 G C 0.776 175.708 174.900 0.052 0.000 1.041 317 G CA 0.902 46.030 45.100 0.047 0.000 0.807 317 G HN 0.396 nan 8.290 nan 0.000 0.502 318 T N -3.119 111.488 114.554 0.088 0.000 3.129 318 T HA 0.622 4.972 4.350 -0.001 0.000 0.267 318 T C 0.954 175.646 174.700 -0.014 0.000 1.018 318 T CA 0.627 62.772 62.100 0.074 0.000 0.903 318 T CB 1.378 70.341 68.868 0.158 0.000 1.067 318 T HN 1.826 nan 8.240 nan 0.000 0.549 319 G N 0.408 109.207 108.800 -0.001 0.000 2.441 319 G HA2 0.533 4.493 3.960 -0.001 0.000 0.294 319 G HA3 0.533 4.493 3.960 -0.001 0.000 0.294 319 G C -2.155 172.739 174.900 -0.011 0.000 1.393 319 G CA -0.872 44.179 45.100 -0.081 0.000 0.796 319 G HN 0.147 nan 8.290 nan 0.000 0.494 320 N N -0.804 117.881 118.700 -0.025 0.000 2.453 320 N HA 0.771 5.510 4.740 -0.001 0.000 0.290 320 N C 0.039 175.549 175.510 -0.000 0.000 1.250 320 N CA 0.096 53.141 53.050 -0.008 0.000 0.815 320 N CB 1.911 40.389 38.487 -0.016 0.000 1.381 320 N HN 0.887 nan 8.380 nan 0.000 0.510 321 A N -0.277 122.543 122.820 -0.001 0.000 2.354 321 A HA 0.593 4.913 4.320 -0.001 0.000 0.269 321 A C 0.285 177.868 177.584 -0.003 0.000 1.109 321 A CA 0.195 52.231 52.037 -0.002 0.000 0.800 321 A CB 0.223 19.220 19.000 -0.006 0.000 1.045 321 A HN 0.505 nan 8.150 nan 0.000 0.489 322 T N 0.055 114.609 114.554 -0.001 0.000 2.762 322 T HA 0.414 4.763 4.350 -0.001 0.000 0.301 322 T C -1.282 173.420 174.700 0.003 0.000 1.299 322 T CA -0.530 61.570 62.100 -0.000 0.000 1.005 322 T CB 1.291 70.157 68.868 -0.002 0.000 1.377 322 T HN 0.793 nan 8.240 nan 0.000 0.504 323 E N 2.089 122.291 120.200 0.004 0.000 2.146 323 E HA 0.490 4.840 4.350 -0.001 0.000 0.282 323 E C -0.923 175.684 176.600 0.012 0.000 0.989 323 E CA -0.363 56.042 56.400 0.009 0.000 0.799 323 E CB 0.710 30.416 29.700 0.009 0.000 1.088 323 E HN 0.488 nan 8.360 nan 0.000 0.397 324 M N 4.277 123.887 119.600 0.016 0.000 2.227 324 M HA 0.386 4.865 4.480 -0.001 0.000 0.335 324 M C -0.621 175.694 176.300 0.025 0.000 1.053 324 M CA -0.807 54.504 55.300 0.018 0.000 0.973 324 M CB 1.455 34.066 32.600 0.019 0.000 1.623 324 M HN 0.309 nan 8.290 nan 0.000 0.434 325 R N 3.369 123.884 120.500 0.025 0.000 2.265 325 R HA 0.507 4.846 4.340 -0.001 0.000 0.328 325 R C -1.301 175.019 176.300 0.032 0.000 0.969 325 R CA -0.864 55.255 56.100 0.033 0.000 0.832 325 R CB 1.047 31.366 30.300 0.031 0.000 1.139 325 R HN 0.474 nan 8.270 nan 0.000 0.457 326 L N 2.288 123.536 121.223 0.040 0.000 2.334 326 L HA 0.259 4.598 4.340 -0.001 0.000 0.277 326 L C 0.778 177.669 176.870 0.036 0.000 1.075 326 L CA -0.216 54.644 54.840 0.034 0.000 0.804 326 L CB 1.197 43.276 42.059 0.034 0.000 1.174 326 L HN 0.471 nan 8.230 nan 0.000 0.438 327 Q N 1.641 121.454 119.800 0.022 0.000 2.300 327 Q HA 0.222 4.562 4.340 -0.001 0.000 0.280 327 Q C -0.450 175.558 176.000 0.014 0.000 1.033 327 Q CA -0.112 55.700 55.803 0.016 0.000 0.903 327 Q CB 0.705 29.446 28.738 0.005 0.000 1.195 327 Q HN 0.794 nan 8.270 nan 0.000 0.386 328 T N 1.570 116.130 114.554 0.010 0.000 2.923 328 T HA 0.677 5.027 4.350 -0.001 0.000 0.281 328 T C -0.435 174.249 174.700 -0.027 0.000 0.995 328 T CA -1.051 61.042 62.100 -0.012 0.000 0.985 328 T CB 1.454 70.306 68.868 -0.027 0.000 1.114 328 T HN 0.821 nan 8.240 nan 0.000 0.548 329 R N 0.105 120.576 120.500 -0.048 0.000 2.651 329 R HA 0.564 4.903 4.340 -0.001 0.000 0.278 329 R C -1.814 174.469 176.300 -0.029 0.000 1.010 329 R CA -0.975 55.105 56.100 -0.034 0.000 0.896 329 R CB 1.345 31.616 30.300 -0.049 0.000 1.211 329 R HN 0.686 nan 8.270 nan 0.000 0.456 330 F N 3.818 123.658 119.950 -0.182 0.000 2.420 330 F HA 0.429 4.955 4.527 -0.001 0.000 0.352 330 F C -0.840 174.808 175.800 -0.253 0.000 1.108 330 F CA -0.528 57.334 58.000 -0.230 0.000 1.162 330 F CB 1.301 40.184 39.000 -0.195 0.000 1.118 330 F HN 0.205 nan 8.300 nan 0.000 0.510 331 V N 5.570 124.988 119.914 -0.827 0.000 2.407 331 V HA 0.136 4.255 4.120 -0.001 0.000 0.291 331 V C 0.558 175.939 176.094 -1.189 0.000 1.018 331 V CA -0.140 61.661 62.300 -0.831 0.000 0.842 331 V CB 1.357 32.763 31.823 -0.695 0.000 0.996 331 V HN 0.919 nan 8.190 nan 0.000 0.426 332 T N 0.298 114.294 114.554 -0.931 0.000 3.037 332 T HA 0.233 4.583 4.350 -0.001 0.000 0.251 332 T C 0.506 174.989 174.700 -0.363 0.000 1.079 332 T CA 0.652 62.323 62.100 -0.715 0.000 1.067 332 T CB -0.078 68.518 68.868 -0.453 0.000 0.948 332 T HN 0.840 nan 8.240 nan 0.000 0.496 333 H N 0.000 118.930 119.070 -0.233 0.000 2.539 333 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 333 H CA 0.000 55.962 56.048 -0.144 0.000 1.023 333 H CB 0.000 29.678 29.762 -0.139 0.000 1.292 333 H HN 0.000 nan 8.280 nan 0.000 0.496