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 2ome_1_D DATA FIRST_RESID 33 DATA SEQUENCE RPLVALLDGR DCTVEMPILK DLATVAFCDA QSTQEIHEKV LNEAVGAMMY DATA SEQUENCE HTITLTREDL EKFKALRVIV RIGSGYDNVD IKAAGELGIA VCNIPSAAVE DATA SEQUENCE ETADSTICHI LNLYRRNTWL YQALREGTRV QSVEQIREVA SGAARIRGET DATA SEQUENCE LGLIGFGRTG QAVAVRAKAF GFSVIFYDPY LQDGIERSLG VQRVYTLQDL DATA SEQUENCE LYQSDCVSLH CNLNEHNHHL INDFTIKQMR QGAFLVNAAR GGLVDEKALA DATA SEQUENCE QALKEGRIRG AALDVHESEP FSFAQGPLKD APNLICTPHT AWYSEQASLE DATA SEQUENCE MREAAATEIR RAITGRIPES LRNCVNKEFF 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.304 176.300 0.006 0.000 0.893 33 R CA 0.000 56.103 56.100 0.005 0.000 0.921 33 R CB 0.000 30.302 30.300 0.003 0.000 0.687 34 P HA 0.190 nan 4.420 nan 0.000 0.276 34 P C -0.564 176.742 177.300 0.010 0.000 1.230 34 P CA -0.671 62.434 63.100 0.009 0.000 0.776 34 P CB 0.791 32.496 31.700 0.008 0.000 0.888 35 L N 4.285 125.516 121.223 0.013 0.000 2.275 35 L HA 0.353 4.689 4.340 -0.007 0.000 0.288 35 L C -0.688 176.192 176.870 0.017 0.000 1.046 35 L CA -0.452 54.397 54.840 0.015 0.000 0.805 35 L CB 1.366 43.435 42.059 0.018 0.000 1.193 35 L HN 0.132 nan 8.230 nan 0.000 0.426 36 V N 5.206 125.129 119.914 0.014 0.000 2.444 36 V HA 0.784 4.900 4.120 -0.007 0.000 0.294 36 V C 0.010 176.117 176.094 0.022 0.000 1.022 36 V CA -0.521 61.786 62.300 0.011 0.000 0.850 36 V CB 1.373 33.198 31.823 0.004 0.000 0.992 36 V HN 0.952 nan 8.190 nan 0.000 0.426 37 A N 5.355 128.191 122.820 0.027 0.000 2.304 37 A HA 0.754 5.070 4.320 -0.007 0.000 0.323 37 A C -0.630 176.979 177.584 0.041 0.000 1.195 37 A CA -0.513 51.553 52.037 0.049 0.000 0.826 37 A CB 0.935 19.983 19.000 0.081 0.000 1.184 37 A HN 0.871 nan 8.150 nan 0.000 0.496 38 L N 4.892 126.161 121.223 0.077 0.000 2.282 38 L HA 0.237 4.573 4.340 -0.007 0.000 0.287 38 L C 0.500 177.431 176.870 0.100 0.000 1.075 38 L CA -0.458 54.422 54.840 0.066 0.000 0.839 38 L CB 0.353 42.486 42.059 0.124 0.000 1.219 38 L HN 0.891 nan 8.230 nan 0.000 0.434 39 L N 3.126 124.382 121.223 0.056 0.000 2.005 39 L HA -0.092 4.244 4.340 -0.007 0.000 0.207 39 L C 0.900 177.837 176.870 0.112 0.000 1.072 39 L CA 1.139 56.034 54.840 0.092 0.000 0.744 39 L CB -0.248 41.858 42.059 0.080 0.000 0.895 39 L HN 0.724 nan 8.230 nan 0.000 0.433 40 D N -0.511 119.956 120.400 0.111 0.000 3.035 40 D HA 0.324 4.960 4.640 -0.007 0.000 0.290 40 D C 0.183 176.600 176.300 0.196 0.000 1.360 40 D CA -0.096 53.983 54.000 0.131 0.000 0.862 40 D CB 0.447 41.303 40.800 0.093 0.000 1.078 40 D HN 0.145 nan 8.370 nan 0.000 0.487 41 G N -1.837 107.079 108.800 0.194 0.000 2.690 41 G HA2 0.534 4.490 3.960 -0.007 0.000 0.291 41 G HA3 0.534 4.490 3.960 -0.007 0.000 0.291 41 G C 0.363 175.281 174.900 0.030 0.000 1.403 41 G CA -0.480 44.715 45.100 0.158 0.000 0.864 41 G HN 0.255 nan 8.290 nan 0.000 0.480 42 R N -0.400 120.007 120.500 -0.155 0.000 2.102 42 R HA 0.328 4.664 4.340 -0.007 0.000 0.208 42 R C 0.867 176.723 176.300 -0.740 0.000 1.131 42 R CA 1.244 57.002 56.100 -0.571 0.000 1.054 42 R CB -0.968 29.110 30.300 -0.369 0.000 0.954 42 R HN 0.603 nan 8.270 nan 0.000 0.465 43 D N -0.113 120.101 120.400 -0.310 0.000 2.458 43 D HA 0.065 4.701 4.640 -0.007 0.000 0.243 43 D C -0.002 176.260 176.300 -0.063 0.000 1.146 43 D CA 0.373 54.269 54.000 -0.173 0.000 0.877 43 D CB 1.176 41.942 40.800 -0.057 0.000 1.176 43 D HN 0.448 nan 8.370 nan 0.000 0.461 44 C N 3.214 122.504 119.300 -0.017 0.000 3.489 44 C HA 0.215 4.671 4.460 -0.007 0.000 0.264 44 C C 1.717 176.753 174.990 0.075 0.000 2.026 44 C CA 0.438 59.502 59.018 0.077 0.000 1.705 44 C CB -1.185 26.664 27.740 0.182 0.000 3.389 44 C HN 0.711 nan 8.230 nan 0.000 0.459 45 T N -1.807 112.779 114.554 0.053 0.000 3.014 45 T HA 0.010 4.356 4.350 -0.007 0.000 0.263 45 T C 1.502 176.232 174.700 0.050 0.000 1.078 45 T CA 1.495 63.625 62.100 0.050 0.000 1.135 45 T CB -0.218 68.673 68.868 0.037 0.000 0.895 45 T HN 0.289 nan 8.240 nan 0.000 0.480 46 V N 1.567 121.515 119.914 0.056 0.000 2.591 46 V HA 0.018 4.134 4.120 -0.007 0.000 0.249 46 V C 2.490 178.611 176.094 0.045 0.000 1.053 46 V CA 1.503 63.835 62.300 0.052 0.000 1.068 46 V CB -0.449 31.412 31.823 0.063 0.000 0.689 46 V HN 0.421 nan 8.190 nan 0.000 0.462 47 E N -0.535 119.694 120.200 0.049 0.000 2.170 47 E HA -0.010 4.336 4.350 -0.007 0.000 0.191 47 E C 2.101 178.724 176.600 0.038 0.000 0.981 47 E CA 0.712 57.136 56.400 0.039 0.000 0.830 47 E CB -0.243 29.479 29.700 0.038 0.000 0.775 47 E HN 0.449 nan 8.360 nan 0.000 0.470 48 M N 0.442 120.071 119.600 0.048 0.000 2.067 48 M HA -0.087 4.389 4.480 -0.007 0.000 0.260 48 M C -0.810 175.510 176.300 0.034 0.000 1.069 48 M CA 1.817 57.145 55.300 0.046 0.000 1.117 48 M CB -0.970 31.665 32.600 0.058 0.000 1.334 48 M HN 0.030 nan 8.290 nan 0.000 0.407 49 P HA -0.104 nan 4.420 nan 0.000 0.217 49 P C 1.259 178.571 177.300 0.019 0.000 1.150 49 P CA 1.361 64.475 63.100 0.024 0.000 0.832 49 P CB -0.223 31.491 31.700 0.024 0.000 0.787 50 I N -1.852 118.730 120.570 0.019 0.000 2.830 50 I HA -0.124 4.042 4.170 -0.007 0.000 0.263 50 I C 1.733 177.857 176.117 0.010 0.000 1.230 50 I CA 1.175 62.483 61.300 0.013 0.000 1.480 50 I CB -0.249 37.758 38.000 0.012 0.000 1.095 50 I HN -0.079 nan 8.210 nan 0.000 0.455 51 L N -1.023 120.208 121.223 0.014 0.000 2.858 51 L HA 0.073 4.409 4.340 -0.007 0.000 0.251 51 L C 2.272 179.149 176.870 0.013 0.000 1.149 51 L CA -0.063 54.783 54.840 0.011 0.000 0.955 51 L CB 0.080 42.146 42.059 0.011 0.000 1.289 51 L HN -0.145 nan 8.230 nan 0.000 0.542 52 K N 0.724 121.133 120.400 0.016 0.000 2.077 52 K HA -0.229 4.087 4.320 -0.007 0.000 0.213 52 K C 1.589 178.196 176.600 0.011 0.000 1.051 52 K CA 2.072 58.368 56.287 0.016 0.000 0.929 52 K CB -0.709 31.802 32.500 0.017 0.000 0.715 52 K HN 0.689 nan 8.250 nan 0.000 0.451 53 D N -0.662 119.743 120.400 0.009 0.000 2.347 53 D HA -0.049 4.587 4.640 -0.007 0.000 0.215 53 D C 1.596 177.899 176.300 0.005 0.000 0.976 53 D CA 0.828 54.832 54.000 0.006 0.000 0.884 53 D CB 0.004 40.807 40.800 0.005 0.000 0.915 53 D HN 0.361 nan 8.370 nan 0.000 0.526 54 L N -0.619 120.607 121.223 0.005 0.000 2.653 54 L HA 0.436 4.772 4.340 -0.007 0.000 0.230 54 L C 0.881 177.754 176.870 0.004 0.000 1.055 54 L CA 0.093 54.935 54.840 0.003 0.000 0.880 54 L CB 0.445 42.505 42.059 0.001 0.000 1.195 54 L HN 0.002 nan 8.230 nan 0.000 0.492 55 A N -0.596 122.227 122.820 0.006 0.000 2.539 55 A HA 0.652 4.967 4.320 -0.007 0.000 0.296 55 A C -0.634 176.956 177.584 0.010 0.000 1.073 55 A CA -0.366 51.676 52.037 0.007 0.000 0.700 55 A CB 1.006 20.009 19.000 0.006 0.000 1.296 55 A HN -0.059 nan 8.150 nan 0.000 0.405 56 T N 1.588 116.147 114.554 0.009 0.000 2.814 56 T HA 0.447 4.793 4.350 -0.007 0.000 0.297 56 T C 0.043 174.751 174.700 0.013 0.000 0.956 56 T CA 0.020 62.126 62.100 0.009 0.000 1.123 56 T CB 0.351 69.221 68.868 0.003 0.000 0.902 56 T HN 0.510 nan 8.240 nan 0.000 0.528 57 V N 2.592 122.519 119.914 0.021 0.000 2.472 57 V HA 0.827 4.943 4.120 -0.007 0.000 0.290 57 V C 0.254 176.370 176.094 0.037 0.000 1.037 57 V CA -0.796 61.525 62.300 0.035 0.000 0.908 57 V CB 1.228 33.082 31.823 0.051 0.000 0.985 57 V HN 1.107 nan 8.190 nan 0.000 0.454 58 A N 4.188 127.030 122.820 0.037 0.000 2.556 58 A HA 0.997 5.313 4.320 -0.007 0.000 0.294 58 A C -1.134 176.499 177.584 0.082 0.000 1.091 58 A CA -0.568 51.463 52.037 -0.010 0.000 0.704 58 A CB 1.844 20.796 19.000 -0.080 0.000 1.300 58 A HN 1.012 nan 8.150 nan 0.000 0.406 59 F N -1.297 118.672 119.950 0.031 0.000 2.561 59 F HA 0.660 5.183 4.527 -0.007 0.000 0.321 59 F C 0.244 176.066 175.800 0.037 0.000 1.065 59 F CA -1.020 57.003 58.000 0.038 0.000 0.934 59 F CB 1.130 40.158 39.000 0.046 0.000 1.215 59 F HN 0.357 nan 8.300 nan 0.000 0.471 60 C N -0.298 119.167 119.300 0.276 0.000 2.964 60 C HA 0.202 4.657 4.460 -0.007 0.000 0.358 60 C C 0.504 175.630 174.990 0.228 0.000 1.289 60 C CA 0.230 59.345 59.018 0.163 0.000 1.856 60 C CB -0.791 27.015 27.740 0.110 0.000 2.488 60 C HN 1.033 nan 8.230 nan 0.000 0.604 61 D N 1.333 121.906 120.400 0.288 0.000 2.811 61 D HA -0.164 4.472 4.640 -0.007 0.000 0.231 61 D C 0.161 176.531 176.300 0.116 0.000 1.157 61 D CA 1.091 55.204 54.000 0.190 0.000 0.716 61 D CB -0.800 40.130 40.800 0.216 0.000 1.077 61 D HN 0.626 nan 8.370 nan 0.000 0.428 62 A N 0.273 123.156 122.820 0.104 0.000 2.260 62 A HA 0.468 4.784 4.320 -0.007 0.000 0.308 62 A C 1.073 178.690 177.584 0.055 0.000 1.254 62 A CA -0.360 51.719 52.037 0.070 0.000 0.874 62 A CB 0.863 19.903 19.000 0.066 0.000 1.153 62 A HN 0.108 nan 8.150 nan 0.000 0.527 63 Q N 1.037 120.859 119.800 0.037 0.000 2.424 63 Q HA 0.128 4.464 4.340 -0.007 0.000 0.204 63 Q C 0.587 176.600 176.000 0.021 0.000 0.933 63 Q CA 0.922 56.737 55.803 0.021 0.000 0.929 63 Q CB 0.377 29.122 28.738 0.012 0.000 1.037 63 Q HN 0.826 nan 8.270 nan 0.000 0.511 64 S N -2.586 113.129 115.700 0.026 0.000 2.579 64 S HA 0.296 4.762 4.470 -0.007 0.000 0.272 64 S C 0.629 175.245 174.600 0.027 0.000 1.141 64 S CA -0.498 57.717 58.200 0.025 0.000 0.843 64 S CB 1.379 64.589 63.200 0.016 0.000 1.122 64 S HN 0.036 nan 8.310 nan 0.000 0.468 65 T N 1.388 115.959 114.554 0.029 0.000 2.721 65 T HA -0.198 4.148 4.350 -0.007 0.000 0.268 65 T C 2.463 177.153 174.700 -0.017 0.000 1.038 65 T CA 2.593 64.704 62.100 0.019 0.000 1.145 65 T CB -1.210 67.665 68.868 0.013 0.000 0.858 65 T HN 1.028 nan 8.240 nan 0.000 0.459 66 Q N 0.810 120.602 119.800 -0.013 0.000 2.226 66 Q HA 0.001 4.337 4.340 -0.007 0.000 0.204 66 Q C 2.133 178.120 176.000 -0.021 0.000 0.975 66 Q CA 1.990 57.779 55.803 -0.023 0.000 0.866 66 Q CB -1.457 27.272 28.738 -0.015 0.000 0.915 66 Q HN 0.910 nan 8.270 nan 0.000 0.440 67 E N -0.130 120.066 120.200 -0.007 0.000 2.478 67 E HA 0.357 4.702 4.350 -0.007 0.000 0.194 67 E C 0.820 177.420 176.600 -0.001 0.000 1.045 67 E CA 0.156 56.557 56.400 0.001 0.000 0.868 67 E CB -0.225 29.485 29.700 0.017 0.000 0.885 67 E HN 0.819 nan 8.360 nan 0.000 0.505 68 I N 2.136 122.698 120.570 -0.013 0.000 2.452 68 I HA 0.345 4.511 4.170 -0.007 0.000 0.287 68 I C 1.153 177.240 176.117 -0.050 0.000 1.079 68 I CA -0.475 60.814 61.300 -0.018 0.000 1.387 68 I CB 0.261 38.240 38.000 -0.035 0.000 1.404 68 I HN 0.608 nan 8.210 nan 0.000 0.522 69 H N 4.186 123.234 119.070 -0.036 0.000 2.948 69 H HA 0.025 4.577 4.556 -0.007 0.000 0.351 69 H C 1.024 176.312 175.328 -0.066 0.000 1.079 69 H CA -0.009 56.011 56.048 -0.046 0.000 1.407 69 H CB 0.392 30.129 29.762 -0.041 0.000 1.373 69 H HN 0.788 nan 8.280 nan 0.000 0.605 70 E N 0.955 121.115 120.200 -0.065 0.000 2.160 70 E HA -0.142 4.203 4.350 -0.007 0.000 0.195 70 E C 2.226 178.786 176.600 -0.066 0.000 0.991 70 E CA 1.594 57.949 56.400 -0.076 0.000 0.810 70 E CB 0.010 29.674 29.700 -0.061 0.000 0.742 70 E HN 0.720 nan 8.360 nan 0.000 0.466 71 K N -0.341 120.031 120.400 -0.047 0.000 2.057 71 K HA -0.125 4.191 4.320 -0.007 0.000 0.207 71 K C 1.878 178.467 176.600 -0.018 0.000 1.049 71 K CA 1.457 57.724 56.287 -0.032 0.000 0.931 71 K CB -0.008 32.474 32.500 -0.030 0.000 0.714 71 K HN 0.067 nan 8.250 nan 0.000 0.440 72 V N 2.001 121.906 119.914 -0.015 0.000 2.358 72 V HA -0.247 3.868 4.120 -0.007 0.000 0.246 72 V C 2.338 178.461 176.094 0.047 0.000 1.047 72 V CA 1.464 63.786 62.300 0.037 0.000 1.035 72 V CB -0.406 31.452 31.823 0.059 0.000 0.658 72 V HN 0.312 nan 8.190 nan 0.000 0.452 73 L N 0.377 121.528 121.223 -0.120 0.000 2.042 73 L HA -0.187 4.149 4.340 -0.007 0.000 0.210 73 L C 2.443 179.262 176.870 -0.085 0.000 1.076 73 L CA 1.660 56.313 54.840 -0.312 0.000 0.749 73 L CB -0.833 40.987 42.059 -0.399 0.000 0.893 73 L HN 0.403 nan 8.230 nan 0.000 0.432 74 N N -0.227 118.444 118.700 -0.047 0.000 2.216 74 N HA -0.124 4.612 4.740 -0.007 0.000 0.183 74 N C 1.583 177.110 175.510 0.028 0.000 1.017 74 N CA 1.171 54.214 53.050 -0.012 0.000 0.861 74 N CB 0.079 38.553 38.487 -0.022 0.000 0.986 74 N HN 0.455 nan 8.380 nan 0.000 0.428 75 E N -0.384 119.840 120.200 0.040 0.000 2.453 75 E HA 0.301 4.647 4.350 -0.007 0.000 0.211 75 E C -0.084 176.553 176.600 0.062 0.000 0.897 75 E CA -0.279 56.146 56.400 0.042 0.000 1.063 75 E CB 0.689 30.401 29.700 0.021 0.000 1.080 75 E HN 0.154 nan 8.360 nan 0.000 0.512 76 A N 1.397 124.277 122.820 0.099 0.000 2.548 76 A HA 0.047 4.363 4.320 -0.007 0.000 0.247 76 A C 1.122 178.749 177.584 0.072 0.000 1.067 76 A CA 0.131 52.226 52.037 0.097 0.000 0.757 76 A CB 0.485 19.581 19.000 0.159 0.000 0.996 76 A HN 0.090 nan 8.150 nan 0.000 0.504 77 V N 2.815 122.749 119.914 0.033 0.000 2.992 77 V HA 0.228 4.344 4.120 -0.007 0.000 0.250 77 V C 1.359 177.444 176.094 -0.014 0.000 1.090 77 V CA 1.620 63.929 62.300 0.015 0.000 1.101 77 V CB 0.069 31.902 31.823 0.016 0.000 0.743 77 V HN 1.056 nan 8.190 nan 0.000 0.468 78 G N -0.834 107.952 108.800 -0.023 0.000 2.620 78 G HA2 0.727 4.683 3.960 -0.007 0.000 0.301 78 G HA3 0.727 4.683 3.960 -0.007 0.000 0.301 78 G C -1.332 173.526 174.900 -0.068 0.000 1.347 78 G CA 0.098 45.168 45.100 -0.051 0.000 0.971 78 G HN 0.346 nan 8.290 nan 0.000 0.488 79 A N 1.594 124.346 122.820 -0.112 0.000 2.414 79 A HA 0.868 5.183 4.320 -0.007 0.000 0.306 79 A C -0.466 177.051 177.584 -0.112 0.000 1.054 79 A CA -0.638 51.329 52.037 -0.116 0.000 0.724 79 A CB 1.494 20.367 19.000 -0.211 0.000 1.267 79 A HN 0.650 nan 8.150 nan 0.000 0.418 80 M N 2.694 122.232 119.600 -0.104 0.000 2.465 80 M HA 0.704 5.179 4.480 -0.007 0.000 0.316 80 M C -0.469 175.714 176.300 -0.194 0.000 1.121 80 M CA -0.218 54.990 55.300 -0.153 0.000 0.934 80 M CB 2.059 34.567 32.600 -0.155 0.000 1.692 80 M HN 0.866 nan 8.290 nan 0.000 0.444 81 M N 0.278 119.721 119.600 -0.262 0.000 2.520 81 M HA 0.586 5.061 4.480 -0.007 0.000 0.280 81 M C -1.976 174.111 176.300 -0.355 0.000 1.232 81 M CA -0.869 54.276 55.300 -0.259 0.000 0.892 81 M CB 1.957 34.497 32.600 -0.100 0.000 1.728 81 M HN 0.580 nan 8.290 nan 0.000 0.475 82 Y N 0.042 120.312 120.300 -0.051 0.000 2.616 82 Y HA 0.340 4.886 4.550 -0.007 0.000 0.389 82 Y C 1.936 177.805 175.900 -0.051 0.000 1.342 82 Y CA 0.027 58.084 58.100 -0.073 0.000 1.625 82 Y CB 0.237 38.636 38.460 -0.102 0.000 1.685 82 Y HN 0.797 nan 8.280 nan 0.000 0.650 83 H N -1.677 117.439 119.070 0.077 0.000 2.551 83 H HA 0.066 4.617 4.556 -0.007 0.000 0.271 83 H C 1.351 176.703 175.328 0.040 0.000 0.984 83 H CA 1.148 57.206 56.048 0.017 0.000 1.164 83 H CB -0.387 29.346 29.762 -0.048 0.000 1.437 83 H HN 0.667 nan 8.280 nan 0.000 0.550 84 T N -1.149 113.128 114.554 -0.461 0.000 3.100 84 T HA 0.193 4.538 4.350 -0.007 0.000 0.253 84 T C 0.733 175.369 174.700 -0.108 0.000 1.118 84 T CA -0.231 61.647 62.100 -0.370 0.000 1.058 84 T CB -0.180 68.492 68.868 -0.328 0.000 0.953 84 T HN 0.308 nan 8.240 nan 0.000 0.515 85 I N 0.681 121.226 120.570 -0.042 0.000 2.846 85 I HA 0.531 4.697 4.170 -0.007 0.000 0.307 85 I C -1.137 174.995 176.117 0.026 0.000 1.053 85 I CA -0.775 60.530 61.300 0.007 0.000 1.050 85 I CB 2.408 40.425 38.000 0.028 0.000 1.239 85 I HN -0.012 nan 8.210 nan 0.000 0.439 86 T N 6.638 121.213 114.554 0.034 0.000 2.841 86 T HA 0.545 4.891 4.350 -0.007 0.000 0.283 86 T C -0.714 174.014 174.700 0.046 0.000 1.000 86 T CA -0.433 61.690 62.100 0.038 0.000 0.977 86 T CB 1.322 70.208 68.868 0.031 0.000 0.979 86 T HN 0.303 nan 8.240 nan 0.000 0.446 87 L N 3.782 125.032 121.223 0.045 0.000 2.318 87 L HA 0.439 4.775 4.340 -0.007 0.000 0.277 87 L C 1.089 177.983 176.870 0.040 0.000 1.008 87 L CA -0.887 53.987 54.840 0.057 0.000 0.846 87 L CB 1.173 43.263 42.059 0.051 0.000 1.220 87 L HN 0.764 nan 8.230 nan 0.000 0.423 88 T N -1.464 113.112 114.554 0.036 0.000 2.810 88 T HA 0.228 4.574 4.350 -0.007 0.000 0.277 88 T C 1.238 175.952 174.700 0.023 0.000 0.973 88 T CA -0.454 61.658 62.100 0.020 0.000 0.949 88 T CB 1.386 70.260 68.868 0.010 0.000 1.075 88 T HN 0.668 nan 8.240 nan 0.000 0.537 89 R N 0.450 120.956 120.500 0.009 0.000 2.094 89 R HA -0.153 4.183 4.340 -0.007 0.000 0.239 89 R C 2.581 178.888 176.300 0.012 0.000 1.137 89 R CA 2.527 58.630 56.100 0.004 0.000 0.943 89 R CB -1.363 28.932 30.300 -0.008 0.000 0.850 89 R HN 0.879 nan 8.270 nan 0.000 0.433 90 E N 1.293 121.498 120.200 0.008 0.000 2.110 90 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 90 E C 1.681 178.293 176.600 0.020 0.000 0.988 90 E CA 1.663 58.067 56.400 0.006 0.000 0.804 90 E CB -0.699 28.999 29.700 -0.003 0.000 0.745 90 E HN 0.615 nan 8.360 nan 0.000 0.458 91 D N 0.425 120.847 120.400 0.038 0.000 2.084 91 D HA -0.097 4.539 4.640 -0.007 0.000 0.194 91 D C 2.169 178.561 176.300 0.154 0.000 0.990 91 D CA 1.179 55.222 54.000 0.071 0.000 0.826 91 D CB -0.387 40.469 40.800 0.092 0.000 0.971 91 D HN 0.414 nan 8.370 nan 0.000 0.453 92 L N 0.935 122.252 121.223 0.156 0.000 2.127 92 L HA -0.173 4.163 4.340 -0.007 0.000 0.211 92 L C 2.273 179.253 176.870 0.183 0.000 1.089 92 L CA 1.126 56.087 54.840 0.202 0.000 0.757 92 L CB -0.388 41.710 42.059 0.065 0.000 0.899 92 L HN 0.035 nan 8.230 nan 0.000 0.434 93 E N 0.074 120.325 120.200 0.084 0.000 2.265 93 E HA -0.209 4.137 4.350 -0.007 0.000 0.196 93 E C 1.895 178.513 176.600 0.030 0.000 0.996 93 E CA 0.769 57.194 56.400 0.042 0.000 0.832 93 E CB 0.052 29.755 29.700 0.006 0.000 0.756 93 E HN 0.470 nan 8.360 nan 0.000 0.491 94 K N -0.003 120.402 120.400 0.009 0.000 2.432 94 K HA 0.002 4.318 4.320 -0.007 0.000 0.196 94 K C -0.017 176.474 176.600 -0.183 0.000 1.038 94 K CA 0.274 56.497 56.287 -0.107 0.000 0.986 94 K CB 0.122 32.512 32.500 -0.183 0.000 0.782 94 K HN -0.017 nan 8.250 nan 0.000 0.485 95 F N 1.134 121.070 119.950 -0.024 0.000 2.413 95 F HA 0.118 4.642 4.527 -0.006 0.000 0.359 95 F C 1.486 177.271 175.800 -0.025 0.000 1.122 95 F CA -0.209 57.778 58.000 -0.023 0.000 1.160 95 F CB 0.947 39.934 39.000 -0.022 0.000 1.146 95 F HN -0.086 nan 8.300 nan 0.000 0.514 96 K N 2.156 122.622 120.400 0.110 0.000 2.426 96 K HA 0.471 4.787 4.320 -0.007 0.000 0.193 96 K C 1.205 177.846 176.600 0.068 0.000 1.028 96 K CA 1.021 57.344 56.287 0.060 0.000 1.047 96 K CB -0.026 32.484 32.500 0.017 0.000 0.821 96 K HN 0.762 nan 8.250 nan 0.000 0.513 97 A N -0.675 122.208 122.820 0.105 0.000 2.606 97 A HA 0.437 4.752 4.320 -0.007 0.000 0.230 97 A C 0.211 177.832 177.584 0.063 0.000 1.279 97 A CA -0.239 51.842 52.037 0.073 0.000 1.010 97 A CB 0.256 19.295 19.000 0.065 0.000 1.271 97 A HN 0.303 nan 8.150 nan 0.000 0.584 98 L N 1.359 122.625 121.223 0.071 0.000 2.499 98 L HA 0.244 4.579 4.340 -0.007 0.000 0.273 98 L C 1.166 178.019 176.870 -0.028 0.000 1.195 98 L CA 0.703 55.528 54.840 -0.025 0.000 0.882 98 L CB 0.257 42.203 42.059 -0.187 0.000 1.133 98 L HN 0.342 nan 8.230 nan 0.000 0.483 99 R N 3.062 123.551 120.500 -0.019 0.000 2.369 99 R HA 0.323 4.659 4.340 -0.007 0.000 0.210 99 R C -0.789 175.534 176.300 0.039 0.000 0.881 99 R CA 0.028 56.145 56.100 0.028 0.000 1.031 99 R CB 0.931 31.265 30.300 0.056 0.000 1.184 99 R HN 0.433 nan 8.270 nan 0.000 0.581 100 V N 1.505 121.409 119.914 -0.017 0.000 2.851 100 V HA 0.487 4.603 4.120 -0.007 0.000 0.307 100 V C -1.710 174.333 176.094 -0.086 0.000 1.129 100 V CA -0.829 61.458 62.300 -0.022 0.000 0.932 100 V CB 2.408 34.226 31.823 -0.009 0.000 1.024 100 V HN 0.029 nan 8.190 nan 0.000 0.426 101 I N 6.231 126.747 120.570 -0.091 0.000 2.433 101 I HA 0.600 4.766 4.170 -0.007 0.000 0.292 101 I C -0.824 175.236 176.117 -0.095 0.000 1.001 101 I CA -0.971 60.257 61.300 -0.120 0.000 1.119 101 I CB 2.126 40.045 38.000 -0.135 0.000 1.289 101 I HN 0.378 nan 8.210 nan 0.000 0.438 102 V N 5.877 125.730 119.914 -0.101 0.000 2.378 102 V HA 0.434 4.550 4.120 -0.007 0.000 0.288 102 V C 0.096 176.124 176.094 -0.111 0.000 1.016 102 V CA -0.879 61.364 62.300 -0.095 0.000 0.840 102 V CB 1.457 33.227 31.823 -0.088 0.000 0.994 102 V HN 0.586 nan 8.190 nan 0.000 0.431 103 R N 4.214 124.664 120.500 -0.084 0.000 2.296 103 R HA 0.388 4.724 4.340 -0.007 0.000 0.323 103 R C -0.221 176.016 176.300 -0.105 0.000 1.067 103 R CA -0.228 55.825 56.100 -0.080 0.000 0.946 103 R CB 0.730 31.031 30.300 0.001 0.000 0.991 103 R HN 0.662 nan 8.270 nan 0.000 0.448 104 I N 3.325 123.778 120.570 -0.194 0.000 2.349 104 I HA 0.182 4.348 4.170 -0.007 0.000 0.302 104 I C 1.012 177.071 176.117 -0.096 0.000 1.180 104 I CA 0.458 61.655 61.300 -0.171 0.000 1.405 104 I CB 0.058 37.863 38.000 -0.325 0.000 1.474 104 I HN 0.686 nan 8.210 nan 0.000 0.632 105 G N 3.127 111.886 108.800 -0.068 0.000 2.359 105 G HA2 -0.008 3.948 3.960 -0.007 0.000 0.314 105 G HA3 -0.008 3.948 3.960 -0.007 0.000 0.314 105 G C 0.181 175.077 174.900 -0.007 0.000 1.364 105 G CA -0.068 44.987 45.100 -0.074 0.000 0.978 105 G HN 0.387 nan 8.290 nan 0.000 0.615 106 S N -1.036 114.670 115.700 0.011 0.000 2.456 106 S HA 0.410 4.875 4.470 -0.007 0.000 0.224 106 S C 1.439 176.099 174.600 0.099 0.000 1.035 106 S CA 1.279 59.515 58.200 0.060 0.000 0.940 106 S CB 0.002 63.231 63.200 0.048 0.000 0.799 106 S HN 1.997 nan 8.310 nan 0.000 0.508 107 G N 0.909 109.730 108.800 0.036 0.000 2.432 107 G HA2 0.441 4.397 3.960 -0.007 0.000 0.257 107 G HA3 0.441 4.397 3.960 -0.007 0.000 0.257 107 G C -0.250 174.687 174.900 0.062 0.000 1.238 107 G CA -0.567 44.517 45.100 -0.025 0.000 0.838 107 G HN 0.688 nan 8.290 nan 0.000 0.547 108 Y N -0.662 119.639 120.300 0.002 0.000 2.742 108 Y HA 0.236 4.782 4.550 -0.007 0.000 0.248 108 Y C 1.197 177.099 175.900 0.003 0.000 1.132 108 Y CA -0.540 57.558 58.100 -0.003 0.000 1.142 108 Y CB -0.071 38.380 38.460 -0.015 0.000 1.222 108 Y HN 0.474 nan 8.280 nan 0.000 0.575 109 D N 0.649 120.980 120.400 -0.116 0.000 2.218 109 D HA -0.227 4.409 4.640 -0.007 0.000 0.204 109 D C 0.808 177.116 176.300 0.013 0.000 0.976 109 D CA 1.322 55.279 54.000 -0.071 0.000 0.853 109 D CB -0.366 40.391 40.800 -0.072 0.000 0.939 109 D HN 0.582 nan 8.370 nan 0.000 0.481 110 N N 0.792 119.520 118.700 0.047 0.000 2.449 110 N HA -0.020 4.716 4.740 -0.007 0.000 0.191 110 N C -0.224 175.319 175.510 0.054 0.000 1.161 110 N CA -0.095 52.987 53.050 0.054 0.000 0.863 110 N CB 0.394 38.924 38.487 0.071 0.000 0.980 110 N HN 0.069 nan 8.380 nan 0.000 0.458 111 V N 1.165 121.123 119.914 0.073 0.000 2.531 111 V HA 0.089 4.205 4.120 -0.007 0.000 0.301 111 V C -0.750 175.382 176.094 0.063 0.000 1.034 111 V CA -0.965 61.371 62.300 0.061 0.000 0.865 111 V CB 1.773 33.632 31.823 0.061 0.000 0.995 111 V HN 0.013 nan 8.190 nan 0.000 0.424 112 D N 4.487 124.907 120.400 0.034 0.000 2.489 112 D HA 0.062 4.698 4.640 -0.007 0.000 0.237 112 D C 1.445 177.758 176.300 0.021 0.000 1.212 112 D CA -0.029 53.986 54.000 0.025 0.000 1.058 112 D CB 0.289 41.093 40.800 0.007 0.000 1.098 112 D HN 0.606 nan 8.370 nan 0.000 0.509 113 I N 0.297 120.894 120.570 0.045 0.000 2.454 113 I HA -0.155 4.011 4.170 -0.007 0.000 0.254 113 I C 1.945 178.066 176.117 0.006 0.000 1.156 113 I CA 0.787 62.099 61.300 0.020 0.000 1.433 113 I CB -0.039 37.972 38.000 0.019 0.000 1.082 113 I HN 0.117 nan 8.210 nan 0.000 0.432 114 K N 1.652 122.059 120.400 0.012 0.000 2.062 114 K HA -0.028 4.287 4.320 -0.007 0.000 0.205 114 K C 2.299 178.888 176.600 -0.018 0.000 1.051 114 K CA 1.200 57.489 56.287 0.002 0.000 0.941 114 K CB -0.107 32.397 32.500 0.006 0.000 0.719 114 K HN 0.464 nan 8.250 nan 0.000 0.440 115 A N 1.348 124.156 122.820 -0.019 0.000 1.902 115 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 115 A C 2.320 179.873 177.584 -0.053 0.000 1.181 115 A CA 1.875 53.892 52.037 -0.033 0.000 0.623 115 A CB -0.775 18.212 19.000 -0.021 0.000 0.818 115 A HN 0.446 nan 8.150 nan 0.000 0.443 116 A N -0.362 122.431 122.820 -0.045 0.000 1.859 116 A HA -0.001 4.315 4.320 -0.007 0.000 0.217 116 A C 2.492 180.010 177.584 -0.111 0.000 1.198 116 A CA 2.303 54.300 52.037 -0.068 0.000 0.629 116 A CB -1.600 17.370 19.000 -0.050 0.000 0.830 116 A HN 0.849 nan 8.150 nan 0.000 0.446 117 G N -0.858 107.895 108.800 -0.080 0.000 2.442 117 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.219 117 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.219 117 G C 1.425 176.209 174.900 -0.193 0.000 1.141 117 G CA 1.049 46.083 45.100 -0.110 0.000 0.763 117 G HN 0.685 nan 8.290 nan 0.000 0.554 118 E N -0.172 119.948 120.200 -0.134 0.000 2.150 118 E HA 0.047 4.392 4.350 -0.007 0.000 0.193 118 E C 2.080 178.546 176.600 -0.223 0.000 0.985 118 E CA 0.259 56.567 56.400 -0.153 0.000 0.814 118 E CB -0.103 29.540 29.700 -0.095 0.000 0.752 118 E HN 0.385 nan 8.360 nan 0.000 0.466 119 L N -0.150 120.951 121.223 -0.202 0.000 2.612 119 L HA 0.166 4.502 4.340 -0.007 0.000 0.230 119 L C 1.020 177.722 176.870 -0.279 0.000 1.140 119 L CA 0.165 54.881 54.840 -0.206 0.000 0.896 119 L CB -0.007 41.979 42.059 -0.121 0.000 1.065 119 L HN 0.230 nan 8.230 nan 0.000 0.447 120 G N 1.314 109.861 108.800 -0.422 0.000 2.160 120 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.244 120 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.244 120 G C -0.051 174.595 174.900 -0.423 0.000 1.022 120 G CA -0.136 44.642 45.100 -0.537 0.000 0.741 120 G HN 0.348 nan 8.290 nan 0.000 0.508 121 I N 0.807 121.179 120.570 -0.330 0.000 2.382 121 I HA 0.623 4.789 4.170 -0.007 0.000 0.286 121 I C 0.713 176.842 176.117 0.020 0.000 1.002 121 I CA -0.739 60.493 61.300 -0.113 0.000 1.135 121 I CB 1.802 39.738 38.000 -0.107 0.000 1.288 121 I HN 0.274 nan 8.210 nan 0.000 0.448 122 A N 6.522 129.498 122.820 0.260 0.000 2.401 122 A HA 0.636 4.952 4.320 -0.007 0.000 0.259 122 A C -0.205 177.422 177.584 0.072 0.000 1.103 122 A CA -0.238 51.982 52.037 0.305 0.000 0.789 122 A CB 0.467 19.627 19.000 0.267 0.000 1.035 122 A HN 0.501 nan 8.150 nan 0.000 0.491 123 V N 1.965 121.886 119.914 0.011 0.000 2.495 123 V HA 0.434 4.550 4.120 -0.007 0.000 0.298 123 V C -0.172 175.849 176.094 -0.121 0.000 1.031 123 V CA -0.569 61.688 62.300 -0.071 0.000 0.871 123 V CB 0.991 32.756 31.823 -0.097 0.000 0.988 123 V HN 1.045 nan 8.190 nan 0.000 0.432 124 C N 4.472 123.704 119.300 -0.113 0.000 2.614 124 C HA 0.791 5.247 4.460 -0.007 0.000 0.320 124 C C 0.035 174.963 174.990 -0.104 0.000 1.200 124 C CA -0.841 58.106 59.018 -0.118 0.000 1.700 124 C CB 1.668 29.358 27.740 -0.084 0.000 2.275 124 C HN 1.024 nan 8.230 nan 0.000 0.492 125 N N 0.176 118.825 118.700 -0.086 0.000 2.890 125 N HA 0.575 5.311 4.740 -0.007 0.000 0.317 125 N C -1.561 173.936 175.510 -0.021 0.000 1.355 125 N CA -0.797 52.238 53.050 -0.025 0.000 0.803 125 N CB 0.579 39.101 38.487 0.059 0.000 1.465 125 N HN 0.408 nan 8.380 nan 0.000 0.591 126 I N 1.189 121.756 120.570 -0.005 0.000 2.428 126 I HA 0.278 4.444 4.170 -0.007 0.000 0.279 126 I C -1.815 174.311 176.117 0.015 0.000 1.040 126 I CA -1.861 59.438 61.300 -0.003 0.000 1.171 126 I CB 1.098 39.093 38.000 -0.007 0.000 1.312 126 I HN 0.493 nan 8.210 nan 0.000 0.470 127 P HA 0.023 nan 4.420 nan 0.000 0.240 127 P C 0.644 177.956 177.300 0.020 0.000 1.190 127 P CA 0.659 63.775 63.100 0.027 0.000 0.781 127 P CB 0.549 32.263 31.700 0.022 0.000 0.931 128 S N -2.654 113.055 115.700 0.015 0.000 3.073 128 S HA 0.529 4.995 4.470 -0.007 0.000 0.252 128 S C 1.272 175.883 174.600 0.019 0.000 0.953 128 S CA 0.060 58.267 58.200 0.012 0.000 1.105 128 S CB -0.400 62.798 63.200 -0.002 0.000 1.070 128 S HN 0.039 nan 8.310 nan 0.000 0.574 129 A N 1.055 123.895 122.820 0.033 0.000 2.072 129 A HA 0.755 5.071 4.320 -0.007 0.000 0.216 129 A C 1.680 179.302 177.584 0.063 0.000 1.156 129 A CA 0.785 52.849 52.037 0.044 0.000 0.701 129 A CB -0.299 18.734 19.000 0.056 0.000 0.816 129 A HN 1.267 nan 8.150 nan 0.000 0.458 130 A N -0.946 121.924 122.820 0.083 0.000 2.594 130 A HA 0.541 4.857 4.320 -0.007 0.000 0.292 130 A C 1.193 178.829 177.584 0.087 0.000 1.026 130 A CA 0.217 52.323 52.037 0.114 0.000 0.983 130 A CB -0.066 19.074 19.000 0.234 0.000 1.233 130 A HN 0.095 nan 8.150 nan 0.000 0.519 131 V N 0.232 120.174 119.914 0.047 0.000 2.237 131 V HA -0.233 3.883 4.120 -0.007 0.000 0.245 131 V C 2.420 178.525 176.094 0.018 0.000 1.046 131 V CA 2.522 64.837 62.300 0.026 0.000 1.007 131 V CB -0.442 31.378 31.823 -0.005 0.000 0.638 131 V HN 0.678 nan 8.190 nan 0.000 0.445 132 E N -0.466 119.737 120.200 0.005 0.000 2.107 132 E HA -0.216 4.130 4.350 -0.007 0.000 0.191 132 E C 2.199 178.799 176.600 -0.001 0.000 0.982 132 E CA 0.995 57.391 56.400 -0.006 0.000 0.809 132 E CB -0.092 29.600 29.700 -0.014 0.000 0.756 132 E HN 0.600 nan 8.360 nan 0.000 0.459 133 E N 0.197 120.400 120.200 0.004 0.000 2.097 133 E HA -0.175 4.171 4.350 -0.007 0.000 0.196 133 E C 2.068 178.681 176.600 0.021 0.000 1.000 133 E CA 2.007 58.405 56.400 -0.003 0.000 0.804 133 E CB -0.205 29.494 29.700 -0.002 0.000 0.740 133 E HN 0.177 nan 8.360 nan 0.000 0.454 134 T N -0.020 114.570 114.554 0.059 0.000 2.812 134 T HA -0.049 4.297 4.350 -0.007 0.000 0.264 134 T C 1.956 176.701 174.700 0.075 0.000 1.042 134 T CA 1.064 63.217 62.100 0.088 0.000 1.140 134 T CB -0.324 68.617 68.868 0.122 0.000 0.870 134 T HN 0.265 nan 8.240 nan 0.000 0.445 135 A N 2.359 125.207 122.820 0.046 0.000 1.877 135 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 135 A C 2.113 179.703 177.584 0.011 0.000 1.186 135 A CA 1.702 53.753 52.037 0.024 0.000 0.620 135 A CB -0.728 18.260 19.000 -0.020 0.000 0.822 135 A HN 0.333 nan 8.150 nan 0.000 0.443 136 D N -0.152 120.247 120.400 -0.003 0.000 2.104 136 D HA -0.096 4.540 4.640 -0.007 0.000 0.194 136 D C 2.252 178.519 176.300 -0.055 0.000 0.994 136 D CA 1.638 55.626 54.000 -0.021 0.000 0.830 136 D CB -0.503 40.282 40.800 -0.026 0.000 0.959 136 D HN 0.345 nan 8.370 nan 0.000 0.452 137 S N -0.374 115.293 115.700 -0.056 0.000 2.382 137 S HA -0.117 4.348 4.470 -0.007 0.000 0.228 137 S C 2.064 176.593 174.600 -0.119 0.000 1.027 137 S CA 1.329 59.455 58.200 -0.123 0.000 0.991 137 S CB -0.259 62.902 63.200 -0.065 0.000 0.823 137 S HN 0.303 nan 8.310 nan 0.000 0.469 138 T N 2.618 117.186 114.554 0.024 0.000 2.737 138 T HA 0.029 4.375 4.350 -0.007 0.000 0.265 138 T C 1.746 176.455 174.700 0.015 0.000 1.038 138 T CA 0.877 63.038 62.100 0.101 0.000 1.144 138 T CB -0.245 68.736 68.868 0.188 0.000 0.866 138 T HN 0.235 nan 8.240 nan 0.000 0.434 139 I N 1.084 121.631 120.570 -0.038 0.000 2.208 139 I HA -0.191 3.975 4.170 -0.007 0.000 0.245 139 I C 2.899 178.933 176.117 -0.138 0.000 1.097 139 I CA 0.882 62.119 61.300 -0.106 0.000 1.363 139 I CB -1.258 36.693 38.000 -0.082 0.000 1.051 139 I HN 0.400 nan 8.210 nan 0.000 0.413 140 C N 0.978 120.189 119.300 -0.148 0.000 2.413 140 C HA -0.234 4.222 4.460 -0.007 0.000 0.276 140 C C 2.928 177.784 174.990 -0.224 0.000 1.236 140 C CA 1.067 59.963 59.018 -0.203 0.000 1.735 140 C CB -1.211 26.368 27.740 -0.268 0.000 2.031 140 C HN 0.468 nan 8.230 nan 0.000 0.474 141 H N 0.200 119.189 119.070 -0.134 0.000 2.319 141 H HA -0.084 4.467 4.556 -0.007 0.000 0.299 141 H C 2.230 177.443 175.328 -0.191 0.000 1.092 141 H CA 2.171 58.117 56.048 -0.170 0.000 1.302 141 H CB -0.655 29.019 29.762 -0.148 0.000 1.373 141 H HN 0.520 nan 8.280 nan 0.000 0.497 142 I N 0.557 121.114 120.570 -0.021 0.000 2.127 142 I HA -0.291 3.874 4.170 -0.007 0.000 0.241 142 I C 2.568 178.681 176.117 -0.008 0.000 1.075 142 I CA 1.078 62.363 61.300 -0.026 0.000 1.334 142 I CB -0.318 37.652 38.000 -0.051 0.000 1.040 142 I HN 0.107 nan 8.210 nan 0.000 0.405 143 L N 0.236 121.412 121.223 -0.078 0.000 2.083 143 L HA -0.231 4.105 4.340 -0.007 0.000 0.209 143 L C 2.319 179.140 176.870 -0.082 0.000 1.083 143 L CA 1.135 55.935 54.840 -0.066 0.000 0.752 143 L CB -0.786 41.190 42.059 -0.138 0.000 0.899 143 L HN 0.365 nan 8.230 nan 0.000 0.433 144 N N 0.229 118.830 118.700 -0.165 0.000 2.149 144 N HA -0.153 4.583 4.740 -0.007 0.000 0.188 144 N C 1.926 177.201 175.510 -0.392 0.000 1.019 144 N CA 1.284 54.175 53.050 -0.265 0.000 0.857 144 N CB -0.115 38.182 38.487 -0.317 0.000 0.997 144 N HN 0.344 nan 8.380 nan 0.000 0.426 145 L N -0.788 120.167 121.223 -0.448 0.000 2.072 145 L HA -0.135 4.201 4.340 -0.007 0.000 0.205 145 L C 2.013 178.548 176.870 -0.559 0.000 1.079 145 L CA 1.020 55.441 54.840 -0.698 0.000 0.752 145 L CB -0.543 40.825 42.059 -1.152 0.000 0.906 145 L HN 0.127 nan 8.230 nan 0.000 0.436 146 Y N -0.063 120.058 120.300 -0.299 0.000 2.314 146 Y HA -0.061 4.485 4.550 -0.007 0.000 0.293 146 Y C 2.419 178.348 175.900 0.048 0.000 1.129 146 Y CA 0.940 59.037 58.100 -0.006 0.000 1.201 146 Y CB 0.186 38.685 38.460 0.067 0.000 0.999 146 Y HN 0.032 nan 8.280 nan 0.000 0.541 147 R N -0.428 120.147 120.500 0.126 0.000 2.404 147 R HA 0.228 4.564 4.340 -0.007 0.000 0.237 147 R C 0.271 176.620 176.300 0.082 0.000 0.907 147 R CA 0.127 56.290 56.100 0.105 0.000 1.063 147 R CB 0.385 30.729 30.300 0.073 0.000 1.134 147 R HN 0.277 nan 8.270 nan 0.000 0.529 148 R N 0.158 120.682 120.500 0.040 0.000 3.878 148 R HA -0.203 4.133 4.340 -0.007 0.000 0.330 148 R C 0.540 176.870 176.300 0.050 0.000 1.186 148 R CA 0.865 57.029 56.100 0.106 0.000 0.885 148 R CB -2.416 28.061 30.300 0.294 0.000 1.377 148 R HN 0.432 nan 8.270 nan 0.000 0.523 149 N N 0.404 119.086 118.700 -0.030 0.000 2.061 149 N HA -0.163 4.572 4.740 -0.007 0.000 0.193 149 N C 1.225 176.733 175.510 -0.004 0.000 1.030 149 N CA 2.173 55.216 53.050 -0.011 0.000 0.856 149 N CB -0.075 38.382 38.487 -0.051 0.000 1.023 149 N HN 0.293 nan 8.380 nan 0.000 0.424 150 T N 0.267 114.746 114.554 -0.126 0.000 2.777 150 T HA -0.110 4.236 4.350 -0.007 0.000 0.266 150 T C 1.393 176.137 174.700 0.073 0.000 1.040 150 T CA 0.789 62.833 62.100 -0.094 0.000 1.141 150 T CB -0.175 68.533 68.868 -0.267 0.000 0.868 150 T HN 0.390 nan 8.240 nan 0.000 0.444 151 W N 1.299 122.645 121.300 0.076 0.000 2.402 151 W HA 0.160 4.817 4.660 -0.006 0.000 0.286 151 W C 1.977 178.530 176.519 0.057 0.000 1.221 151 W CA 0.122 57.502 57.345 0.058 0.000 1.257 151 W CB -1.163 28.319 29.460 0.036 0.000 1.120 151 W HN 0.312 nan 8.180 nan 0.000 0.551 152 L N -1.155 120.235 121.223 0.277 0.000 2.072 152 L HA -0.249 4.087 4.340 -0.007 0.000 0.205 152 L C 2.458 179.429 176.870 0.167 0.000 1.079 152 L CA 1.383 56.334 54.840 0.185 0.000 0.752 152 L CB -1.300 40.849 42.059 0.150 0.000 0.906 152 L HN -0.123 nan 8.230 nan 0.000 0.436 153 Y N 0.917 121.254 120.300 0.060 0.000 2.114 153 Y HA -0.364 4.182 4.550 -0.006 0.000 0.282 153 Y C 2.792 178.720 175.900 0.047 0.000 1.165 153 Y CA 2.012 60.136 58.100 0.039 0.000 1.148 153 Y CB -0.327 38.144 38.460 0.018 0.000 0.972 153 Y HN 0.173 nan 8.280 nan 0.000 0.504 154 Q N -0.305 119.534 119.800 0.065 0.000 2.084 154 Q HA -0.198 4.137 4.340 -0.007 0.000 0.202 154 Q C 2.395 178.362 176.000 -0.054 0.000 0.978 154 Q CA 1.531 57.320 55.803 -0.023 0.000 0.844 154 Q CB -0.371 28.450 28.738 0.139 0.000 0.898 154 Q HN 0.617 nan 8.270 nan 0.000 0.426 155 A N 0.494 123.323 122.820 0.014 0.000 1.972 155 A HA -0.150 4.166 4.320 -0.007 0.000 0.219 155 A C 1.994 179.553 177.584 -0.041 0.000 1.169 155 A CA 1.014 53.049 52.037 -0.003 0.000 0.635 155 A CB -0.519 18.500 19.000 0.032 0.000 0.810 155 A HN 0.408 nan 8.150 nan 0.000 0.446 156 L N -1.426 119.758 121.223 -0.065 0.000 2.072 156 L HA -0.096 4.240 4.340 -0.007 0.000 0.205 156 L C 2.818 179.601 176.870 -0.146 0.000 1.079 156 L CA 0.659 55.448 54.840 -0.085 0.000 0.752 156 L CB -0.425 41.596 42.059 -0.063 0.000 0.906 156 L HN 0.262 nan 8.230 nan 0.000 0.436 157 R N 0.610 120.952 120.500 -0.263 0.000 2.091 157 R HA -0.187 4.149 4.340 -0.007 0.000 0.238 157 R C 1.902 178.118 176.300 -0.140 0.000 1.136 157 R CA 1.375 57.319 56.100 -0.261 0.000 0.959 157 R CB -0.497 29.571 30.300 -0.388 0.000 0.856 157 R HN 0.513 nan 8.270 nan 0.000 0.437 158 E N -0.920 119.215 120.200 -0.108 0.000 2.418 158 E HA -0.026 4.320 4.350 -0.007 0.000 0.197 158 E C 0.724 177.292 176.600 -0.054 0.000 1.026 158 E CA 0.583 56.941 56.400 -0.069 0.000 0.862 158 E CB 0.113 29.780 29.700 -0.054 0.000 0.799 158 E HN 0.571 nan 8.360 nan 0.000 0.518 159 G N 1.558 110.325 108.800 -0.056 0.000 2.131 159 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.201 159 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.201 159 G C 0.193 175.076 174.900 -0.029 0.000 1.000 159 G CA 0.077 45.153 45.100 -0.040 0.000 0.680 159 G HN 0.177 nan 8.290 nan 0.000 0.514 160 T N 0.674 115.212 114.554 -0.027 0.000 2.888 160 T HA 0.405 4.751 4.350 -0.007 0.000 0.301 160 T C 0.641 175.335 174.700 -0.010 0.000 1.001 160 T CA 0.125 62.215 62.100 -0.016 0.000 1.147 160 T CB 1.382 70.244 68.868 -0.010 0.000 0.931 160 T HN 0.394 nan 8.240 nan 0.000 0.541 161 R N 2.461 122.957 120.500 -0.006 0.000 2.198 161 R HA 0.411 4.746 4.340 -0.007 0.000 0.339 161 R C -1.047 175.255 176.300 0.003 0.000 1.020 161 R CA -0.374 55.725 56.100 -0.002 0.000 0.864 161 R CB 0.573 30.871 30.300 -0.003 0.000 1.105 161 R HN 0.418 nan 8.270 nan 0.000 0.463 162 V N 5.268 125.186 119.914 0.007 0.000 2.259 162 V HA 0.077 4.193 4.120 -0.007 0.000 0.267 162 V C 0.729 176.830 176.094 0.012 0.000 1.051 162 V CA -0.174 62.133 62.300 0.012 0.000 0.830 162 V CB 1.037 32.871 31.823 0.018 0.000 1.080 162 V HN 0.812 nan 8.190 nan 0.000 0.467 163 Q N 1.932 121.738 119.800 0.009 0.000 2.159 163 Q HA 0.083 4.419 4.340 -0.007 0.000 0.194 163 Q C 1.309 177.315 176.000 0.010 0.000 0.968 163 Q CA 0.879 56.687 55.803 0.009 0.000 0.837 163 Q CB 0.668 29.410 28.738 0.006 0.000 0.920 163 Q HN 0.769 nan 8.270 nan 0.000 0.485 164 S N -0.885 114.821 115.700 0.009 0.000 2.652 164 S HA 0.235 4.701 4.470 -0.007 0.000 0.270 164 S C 1.350 175.958 174.600 0.012 0.000 1.243 164 S CA -0.548 57.657 58.200 0.010 0.000 0.999 164 S CB 1.319 64.524 63.200 0.008 0.000 0.973 164 S HN 0.037 nan 8.310 nan 0.000 0.544 165 V N 1.312 121.234 119.914 0.013 0.000 2.427 165 V HA -0.121 3.995 4.120 -0.007 0.000 0.248 165 V C 2.508 178.611 176.094 0.016 0.000 1.051 165 V CA 2.090 64.399 62.300 0.015 0.000 1.048 165 V CB -1.335 30.497 31.823 0.014 0.000 0.666 165 V HN 0.839 nan 8.190 nan 0.000 0.456 166 E N 0.188 120.396 120.200 0.013 0.000 2.077 166 E HA -0.243 4.103 4.350 -0.007 0.000 0.193 166 E C 2.288 178.895 176.600 0.013 0.000 0.989 166 E CA 1.340 57.747 56.400 0.012 0.000 0.800 166 E CB -0.336 29.369 29.700 0.008 0.000 0.746 166 E HN 0.642 nan 8.360 nan 0.000 0.452 167 Q N -0.220 119.587 119.800 0.012 0.000 2.226 167 Q HA -0.097 4.239 4.340 -0.007 0.000 0.204 167 Q C 2.117 178.128 176.000 0.018 0.000 0.975 167 Q CA 0.895 56.706 55.803 0.012 0.000 0.866 167 Q CB -0.079 28.665 28.738 0.010 0.000 0.915 167 Q HN 0.348 nan 8.270 nan 0.000 0.440 168 I N 0.159 120.742 120.570 0.022 0.000 2.202 168 I HA -0.282 3.884 4.170 -0.007 0.000 0.242 168 I C 2.265 178.402 176.117 0.033 0.000 1.091 168 I CA 1.151 62.468 61.300 0.029 0.000 1.368 168 I CB -0.190 37.827 38.000 0.029 0.000 1.058 168 I HN 0.136 nan 8.210 nan 0.000 0.410 169 R N 0.368 120.885 120.500 0.029 0.000 2.105 169 R HA -0.242 4.093 4.340 -0.007 0.000 0.239 169 R C 2.214 178.532 176.300 0.029 0.000 1.135 169 R CA 1.751 57.870 56.100 0.031 0.000 0.967 169 R CB -0.320 29.995 30.300 0.024 0.000 0.861 169 R HN 0.317 nan 8.270 nan 0.000 0.442 170 E N 0.609 120.822 120.200 0.022 0.000 2.046 170 E HA -0.107 4.239 4.350 -0.007 0.000 0.190 170 E C 1.824 178.435 176.600 0.019 0.000 0.982 170 E CA 1.113 57.522 56.400 0.015 0.000 0.800 170 E CB -0.043 29.662 29.700 0.008 0.000 0.756 170 E HN 0.026 nan 8.360 nan 0.000 0.449 171 V N 0.597 120.526 119.914 0.025 0.000 2.515 171 V HA -0.092 4.024 4.120 -0.007 0.000 0.250 171 V C 2.003 178.130 176.094 0.055 0.000 1.058 171 V CA 1.669 63.988 62.300 0.032 0.000 1.064 171 V CB -0.483 31.360 31.823 0.034 0.000 0.675 171 V HN 0.444 nan 8.190 nan 0.000 0.461 172 A N -0.802 122.055 122.820 0.062 0.000 2.337 172 A HA 0.210 4.526 4.320 -0.007 0.000 0.227 172 A C 1.214 178.849 177.584 0.085 0.000 1.259 172 A CA 0.234 52.323 52.037 0.086 0.000 0.870 172 A CB -0.233 18.817 19.000 0.082 0.000 0.927 172 A HN 0.348 nan 8.150 nan 0.000 0.497 173 S N -0.407 115.329 115.700 0.060 0.000 2.558 173 S HA 0.368 4.834 4.470 -0.007 0.000 0.293 173 S C 1.527 176.171 174.600 0.073 0.000 1.292 173 S CA 1.236 59.468 58.200 0.052 0.000 1.063 173 S CB 0.094 63.309 63.200 0.024 0.000 0.831 173 S HN 1.808 nan 8.310 nan 0.000 0.499 174 G N 2.724 111.573 108.800 0.082 0.000 2.195 174 G HA2 -0.158 3.798 3.960 -0.007 0.000 0.246 174 G HA3 -0.158 3.798 3.960 -0.007 0.000 0.246 174 G C 0.273 175.278 174.900 0.174 0.000 0.984 174 G CA 0.067 45.236 45.100 0.116 0.000 0.633 174 G HN 1.509 nan 8.290 nan 0.000 0.525 175 A N 0.270 123.187 122.820 0.162 0.000 2.524 175 A HA 0.726 5.042 4.320 -0.007 0.000 0.250 175 A C 0.755 178.448 177.584 0.183 0.000 1.078 175 A CA 1.490 53.634 52.037 0.179 0.000 0.761 175 A CB 0.284 19.369 19.000 0.142 0.000 1.012 175 A HN 2.139 nan 8.150 nan 0.000 0.500 176 A N 2.886 125.861 122.820 0.257 0.000 2.374 176 A HA 0.707 5.023 4.320 -0.007 0.000 0.317 176 A C 0.233 177.961 177.584 0.239 0.000 1.094 176 A CA -0.823 51.379 52.037 0.274 0.000 0.765 176 A CB 0.731 19.962 19.000 0.384 0.000 1.268 176 A HN 0.989 nan 8.150 nan 0.000 0.438 177 R N 2.089 122.672 120.500 0.139 0.000 2.316 177 R HA 0.356 4.692 4.340 -0.007 0.000 0.314 177 R C -0.051 176.228 176.300 -0.036 0.000 1.069 177 R CA -0.151 55.979 56.100 0.051 0.000 0.959 177 R CB 0.089 30.407 30.300 0.029 0.000 0.987 177 R HN 0.741 nan 8.270 nan 0.000 0.446 178 I N 2.839 123.301 120.570 -0.179 0.000 2.277 178 I HA -0.090 4.076 4.170 -0.007 0.000 0.243 178 I C 1.143 176.970 176.117 -0.482 0.000 1.094 178 I CA 0.420 61.402 61.300 -0.530 0.000 1.393 178 I CB -0.089 37.512 38.000 -0.665 0.000 1.078 178 I HN 0.591 nan 8.210 nan 0.000 0.417 179 R N 1.146 121.485 120.500 -0.268 0.000 2.485 179 R HA 0.036 4.372 4.340 -0.007 0.000 0.304 179 R C 0.902 177.119 176.300 -0.138 0.000 0.934 179 R CA 1.270 57.259 56.100 -0.184 0.000 1.102 179 R CB -0.075 30.170 30.300 -0.092 0.000 0.906 179 R HN 0.514 nan 8.270 nan 0.000 0.407 180 G N 2.692 111.420 108.800 -0.120 0.000 2.254 180 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.225 180 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.225 180 G C -0.206 174.675 174.900 -0.032 0.000 1.003 180 G CA -0.094 44.974 45.100 -0.054 0.000 0.622 180 G HN 0.596 nan 8.290 nan 0.000 0.507 181 E N 1.188 121.330 120.200 -0.097 0.000 2.404 181 E HA 0.409 4.755 4.350 -0.007 0.000 0.261 181 E C -0.111 176.593 176.600 0.174 0.000 1.074 181 E CA 0.494 56.911 56.400 0.027 0.000 0.917 181 E CB 0.713 30.394 29.700 -0.033 0.000 0.965 181 E HN 0.186 nan 8.360 nan 0.000 0.433 182 T N 2.489 117.187 114.554 0.239 0.000 2.758 182 T HA 0.325 4.671 4.350 -0.007 0.000 0.285 182 T C -0.368 174.506 174.700 0.291 0.000 0.981 182 T CA -0.587 61.658 62.100 0.241 0.000 0.965 182 T CB 0.433 69.383 68.868 0.137 0.000 0.927 182 T HN 0.149 nan 8.240 nan 0.000 0.448 183 L N 4.164 125.541 121.223 0.256 0.000 2.272 183 L HA 0.729 5.065 4.340 -0.007 0.000 0.289 183 L C 0.300 177.212 176.870 0.071 0.000 1.032 183 L CA -0.059 54.826 54.840 0.074 0.000 0.810 183 L CB 0.637 42.530 42.059 -0.277 0.000 1.205 183 L HN 0.680 nan 8.230 nan 0.000 0.422 184 G N 6.468 115.319 108.800 0.085 0.000 2.384 184 G HA2 0.555 4.511 3.960 -0.007 0.000 0.316 184 G HA3 0.555 4.511 3.960 -0.007 0.000 0.316 184 G C -1.059 173.914 174.900 0.123 0.000 1.160 184 G CA -0.552 44.603 45.100 0.091 0.000 0.936 184 G HN 0.587 nan 8.290 nan 0.000 0.455 185 L N 2.971 124.292 121.223 0.163 0.000 2.282 185 L HA 0.452 4.788 4.340 -0.007 0.000 0.288 185 L C -0.081 176.949 176.870 0.266 0.000 1.033 185 L CA -0.660 54.318 54.840 0.231 0.000 0.807 185 L CB 1.914 44.122 42.059 0.248 0.000 1.209 185 L HN 0.359 nan 8.230 nan 0.000 0.423 186 I N 3.599 124.321 120.570 0.255 0.000 2.287 186 I HA 0.494 4.659 4.170 -0.007 0.000 0.290 186 I C 0.580 176.827 176.117 0.216 0.000 1.069 186 I CA -0.105 61.345 61.300 0.250 0.000 1.237 186 I CB 0.836 38.964 38.000 0.213 0.000 1.418 186 I HN 0.813 nan 8.210 nan 0.000 0.481 187 G N 5.267 114.181 108.800 0.191 0.000 3.434 187 G HA2 -0.199 3.757 3.960 -0.007 0.000 0.686 187 G HA3 -0.199 3.757 3.960 -0.007 0.000 0.686 187 G C -0.951 174.063 174.900 0.191 0.000 1.099 187 G CA -0.874 44.321 45.100 0.159 0.000 0.931 187 G HN 0.441 nan 8.290 nan 0.000 0.520 188 F N 4.015 123.879 119.950 -0.143 0.000 2.597 188 F HA 0.579 5.102 4.527 -0.006 0.000 0.336 188 F C 1.014 176.663 175.800 -0.251 0.000 1.432 188 F CA 0.072 57.865 58.000 -0.344 0.000 1.120 188 F CB 0.275 38.716 39.000 -0.931 0.000 1.253 188 F HN 0.741 nan 8.300 nan 0.000 0.546 189 G N 1.210 109.903 108.800 -0.180 0.000 3.022 189 G HA2 0.175 4.131 3.960 -0.007 0.000 0.157 189 G HA3 0.175 4.131 3.960 -0.007 0.000 0.157 189 G C 1.100 175.844 174.900 -0.260 0.000 1.468 189 G CA -0.385 44.608 45.100 -0.178 0.000 1.058 189 G HN 0.298 nan 8.290 nan 0.000 0.581 190 R N -0.602 119.806 120.500 -0.153 0.000 2.066 190 R HA -0.020 4.315 4.340 -0.007 0.000 0.232 190 R C 2.965 179.170 176.300 -0.158 0.000 1.131 190 R CA 2.018 58.030 56.100 -0.146 0.000 0.955 190 R CB -0.616 29.640 30.300 -0.072 0.000 0.851 190 R HN 0.584 nan 8.270 nan 0.000 0.432 191 T N -2.252 112.242 114.554 -0.100 0.000 2.896 191 T HA 0.003 4.349 4.350 -0.007 0.000 0.263 191 T C 2.140 176.655 174.700 -0.310 0.000 1.050 191 T CA 0.977 63.025 62.100 -0.086 0.000 1.140 191 T CB -0.495 68.451 68.868 0.131 0.000 0.877 191 T HN 0.301 nan 8.240 nan 0.000 0.457 192 G N 1.286 109.869 108.800 -0.361 0.000 2.421 192 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.216 192 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.216 192 G C 1.654 176.247 174.900 -0.512 0.000 1.171 192 G CA 0.763 45.572 45.100 -0.484 0.000 0.775 192 G HN 0.582 nan 8.290 nan 0.000 0.543 193 Q N 0.181 119.533 119.800 -0.747 0.000 2.124 193 Q HA 0.012 4.348 4.340 -0.007 0.000 0.202 193 Q C 2.988 178.775 176.000 -0.355 0.000 0.977 193 Q CA 1.198 56.526 55.803 -0.793 0.000 0.850 193 Q CB -0.262 28.012 28.738 -0.772 0.000 0.901 193 Q HN 0.486 nan 8.270 nan 0.000 0.429 194 A N 0.260 122.916 122.820 -0.274 0.000 1.902 194 A HA -0.149 4.167 4.320 -0.007 0.000 0.217 194 A C 2.312 179.822 177.584 -0.123 0.000 1.181 194 A CA 1.422 53.365 52.037 -0.157 0.000 0.623 194 A CB -0.651 18.278 19.000 -0.119 0.000 0.818 194 A HN 0.218 nan 8.150 nan 0.000 0.443 195 V N -0.116 119.689 119.914 -0.182 0.000 2.307 195 V HA -0.222 3.893 4.120 -0.007 0.000 0.245 195 V C 3.059 179.120 176.094 -0.055 0.000 1.045 195 V CA 1.801 64.020 62.300 -0.135 0.000 1.024 195 V CB -1.399 30.277 31.823 -0.245 0.000 0.651 195 V HN 0.614 nan 8.190 nan 0.000 0.449 196 A N 0.061 122.866 122.820 -0.025 0.000 1.892 196 A HA -0.223 4.093 4.320 -0.007 0.000 0.218 196 A C 2.411 180.041 177.584 0.076 0.000 1.188 196 A CA 2.403 54.494 52.037 0.089 0.000 0.631 196 A CB -0.919 18.230 19.000 0.248 0.000 0.822 196 A HN 0.338 nan 8.150 nan 0.000 0.447 197 V N -0.338 119.593 119.914 0.028 0.000 2.469 197 V HA -0.283 3.833 4.120 -0.007 0.000 0.251 197 V C 2.630 178.758 176.094 0.058 0.000 1.064 197 V CA 2.438 64.756 62.300 0.031 0.000 1.066 197 V CB -0.783 31.035 31.823 -0.009 0.000 0.667 197 V HN 0.571 nan 8.190 nan 0.000 0.461 198 R N -0.331 120.213 120.500 0.073 0.000 2.173 198 R HA 0.183 4.519 4.340 -0.007 0.000 0.208 198 R C 2.298 178.774 176.300 0.293 0.000 1.035 198 R CA 0.976 57.164 56.100 0.147 0.000 1.004 198 R CB -0.378 30.003 30.300 0.135 0.000 0.917 198 R HN 0.483 nan 8.270 nan 0.000 0.462 199 A N 1.563 124.518 122.820 0.225 0.000 1.968 199 A HA -0.098 4.218 4.320 -0.007 0.000 0.217 199 A C 1.680 179.517 177.584 0.420 0.000 1.169 199 A CA 0.987 53.221 52.037 0.327 0.000 0.638 199 A CB -0.120 18.909 19.000 0.049 0.000 0.812 199 A HN 0.116 nan 8.150 nan 0.000 0.446 200 K N -0.051 120.495 120.400 0.243 0.000 2.044 200 K HA -0.180 4.136 4.320 -0.007 0.000 0.210 200 K C 2.201 178.882 176.600 0.136 0.000 1.049 200 K CA 1.389 57.783 56.287 0.179 0.000 0.927 200 K CB -0.398 32.168 32.500 0.110 0.000 0.713 200 K HN 0.444 nan 8.250 nan 0.000 0.443 201 A N 0.603 123.456 122.820 0.055 0.000 2.070 201 A HA -0.104 4.212 4.320 -0.007 0.000 0.220 201 A C 1.718 179.186 177.584 -0.193 0.000 1.159 201 A CA 1.084 53.052 52.037 -0.115 0.000 0.656 201 A CB -0.608 18.243 19.000 -0.248 0.000 0.800 201 A HN 0.222 nan 8.150 nan 0.000 0.453 202 F N -0.871 119.115 119.950 0.060 0.000 2.710 202 F HA 0.292 4.815 4.527 -0.007 0.000 0.298 202 F C 1.897 177.639 175.800 -0.096 0.000 1.137 202 F CA 0.873 58.877 58.000 0.006 0.000 1.444 202 F CB 0.031 39.083 39.000 0.085 0.000 1.111 202 F HN 0.362 nan 8.300 nan 0.000 0.580 203 G N -0.277 108.588 108.800 0.109 0.000 2.134 203 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.209 203 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.209 203 G C 0.097 174.971 174.900 -0.043 0.000 0.993 203 G CA -0.754 44.345 45.100 -0.001 0.000 0.669 203 G HN 0.197 nan 8.290 nan 0.000 0.519 204 F N 1.480 121.472 119.950 0.069 0.000 2.471 204 F HA 0.536 5.059 4.527 -0.007 0.000 0.353 204 F C 1.226 177.055 175.800 0.049 0.000 1.113 204 F CA 0.374 58.398 58.000 0.040 0.000 1.262 204 F CB 1.545 40.572 39.000 0.044 0.000 1.146 204 F HN 0.046 nan 8.300 nan 0.000 0.578 205 S N 2.964 118.815 115.700 0.252 0.000 2.430 205 S HA 0.474 4.940 4.470 -0.007 0.000 0.289 205 S C -0.648 174.058 174.600 0.176 0.000 1.143 205 S CA -0.686 57.615 58.200 0.167 0.000 1.067 205 S CB 0.266 63.531 63.200 0.108 0.000 0.964 205 S HN 0.333 nan 8.310 nan 0.000 0.485 206 V N 5.856 125.853 119.914 0.138 0.000 2.427 206 V HA 0.612 4.728 4.120 -0.007 0.000 0.286 206 V C 0.062 176.192 176.094 0.060 0.000 1.034 206 V CA -0.552 61.814 62.300 0.110 0.000 0.893 206 V CB 1.489 33.387 31.823 0.126 0.000 0.982 206 V HN 0.713 nan 8.190 nan 0.000 0.452 207 I N 5.129 125.722 120.570 0.039 0.000 2.686 207 I HA 0.759 4.925 4.170 -0.007 0.000 0.295 207 I C -0.813 175.295 176.117 -0.016 0.000 1.114 207 I CA -0.768 60.505 61.300 -0.047 0.000 1.038 207 I CB 1.685 39.663 38.000 -0.037 0.000 1.238 207 I HN 0.765 nan 8.210 nan 0.000 0.420 208 F N 5.489 125.297 119.950 -0.238 0.000 2.626 208 F HA 0.837 5.361 4.527 -0.006 0.000 0.311 208 F C -1.679 174.044 175.800 -0.128 0.000 1.088 208 F CA -1.362 56.504 58.000 -0.224 0.000 0.949 208 F CB 1.449 40.131 39.000 -0.530 0.000 1.322 208 F HN 0.571 nan 8.300 nan 0.000 0.461 209 Y N 2.325 122.694 120.300 0.114 0.000 2.346 209 Y HA 0.599 5.145 4.550 -0.006 0.000 0.332 209 Y C -1.882 174.141 175.900 0.206 0.000 0.985 209 Y CA -1.202 56.910 58.100 0.019 0.000 1.112 209 Y CB 1.387 39.819 38.460 -0.045 0.000 1.170 209 Y HN 0.825 nan 8.280 nan 0.000 0.447 210 D N 8.872 129.139 120.400 -0.221 0.000 2.319 210 D HA 0.249 4.885 4.640 -0.007 0.000 0.237 210 D C -2.532 173.578 176.300 -0.316 0.000 1.353 210 D CA -1.555 52.290 54.000 -0.258 0.000 0.992 210 D CB 2.148 43.002 40.800 0.090 0.000 1.368 210 D HN 0.392 nan 8.370 nan 0.000 0.564 211 P HA 0.013 nan 4.420 nan 0.000 0.242 211 P C 0.560 177.600 177.300 -0.432 0.000 1.197 211 P CA 0.365 63.178 63.100 -0.479 0.000 0.765 211 P CB -0.034 31.320 31.700 -0.578 0.000 0.936 212 Y N -1.034 119.249 120.300 -0.028 0.000 2.481 212 Y HA 0.215 4.761 4.550 -0.007 0.000 0.258 212 Y C 1.645 177.568 175.900 0.039 0.000 1.103 212 Y CA -0.537 57.571 58.100 0.013 0.000 1.287 212 Y CB 0.080 38.545 38.460 0.008 0.000 1.108 212 Y HN -0.198 nan 8.280 nan 0.000 0.529 213 L N 2.527 123.849 121.223 0.165 0.000 2.439 213 L HA 0.054 4.390 4.340 -0.007 0.000 0.269 213 L C 0.275 177.231 176.870 0.143 0.000 1.179 213 L CA -0.270 54.660 54.840 0.150 0.000 0.828 213 L CB 0.791 42.949 42.059 0.166 0.000 1.106 213 L HN 0.295 nan 8.230 nan 0.000 0.467 214 Q N 1.395 121.270 119.800 0.125 0.000 2.421 214 Q HA 0.136 4.472 4.340 -0.007 0.000 0.255 214 Q C -0.954 175.129 176.000 0.137 0.000 1.013 214 Q CA -0.772 55.099 55.803 0.114 0.000 0.895 214 Q CB 0.575 29.366 28.738 0.088 0.000 1.271 214 Q HN 0.355 nan 8.270 nan 0.000 0.460 215 D N 0.751 121.228 120.400 0.130 0.000 2.458 215 D HA 0.216 4.852 4.640 -0.007 0.000 0.243 215 D C 0.840 177.217 176.300 0.128 0.000 1.146 215 D CA 1.477 55.564 54.000 0.145 0.000 0.877 215 D CB 1.195 42.066 40.800 0.118 0.000 1.176 215 D HN 0.911 nan 8.370 nan 0.000 0.461 216 G N 1.742 110.632 108.800 0.150 0.000 2.797 216 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.195 216 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.195 216 G C 1.299 176.288 174.900 0.149 0.000 1.026 216 G CA -0.021 45.155 45.100 0.128 0.000 0.759 216 G HN 0.490 nan 8.290 nan 0.000 0.475 217 I N 2.512 123.193 120.570 0.184 0.000 2.208 217 I HA -0.191 3.975 4.170 -0.007 0.000 0.245 217 I C 2.945 179.227 176.117 0.274 0.000 1.097 217 I CA 2.141 63.565 61.300 0.205 0.000 1.363 217 I CB -0.466 37.664 38.000 0.217 0.000 1.051 217 I HN 0.530 nan 8.210 nan 0.000 0.413 218 E N 2.072 122.471 120.200 0.332 0.000 2.130 218 E HA -0.255 4.091 4.350 -0.007 0.000 0.196 218 E C 2.019 178.728 176.600 0.182 0.000 0.998 218 E CA 1.290 57.874 56.400 0.307 0.000 0.806 218 E CB -0.474 29.344 29.700 0.196 0.000 0.738 218 E HN 0.479 nan 8.360 nan 0.000 0.459 219 R N 0.925 121.511 120.500 0.144 0.000 2.075 219 R HA 0.135 4.471 4.340 -0.007 0.000 0.226 219 R C 2.636 178.995 176.300 0.097 0.000 1.114 219 R CA 1.097 57.259 56.100 0.103 0.000 0.972 219 R CB -1.032 29.319 30.300 0.085 0.000 0.869 219 R HN 0.186 nan 8.270 nan 0.000 0.437 220 S N 1.746 117.509 115.700 0.105 0.000 2.351 220 S HA -0.031 4.434 4.470 -0.007 0.000 0.220 220 S C 1.916 176.571 174.600 0.091 0.000 1.035 220 S CA 1.123 59.374 58.200 0.085 0.000 1.031 220 S CB -0.209 63.038 63.200 0.078 0.000 0.928 220 S HN 0.222 nan 8.310 nan 0.000 0.433 221 L N 0.927 122.229 121.223 0.131 0.000 2.599 221 L HA 0.209 4.545 4.340 -0.007 0.000 0.230 221 L C 1.397 178.348 176.870 0.134 0.000 1.141 221 L CA 0.252 55.175 54.840 0.137 0.000 0.877 221 L CB -1.012 41.169 42.059 0.202 0.000 1.009 221 L HN 0.510 nan 8.230 nan 0.000 0.447 222 G N 1.753 110.623 108.800 0.118 0.000 2.323 222 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.292 222 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.292 222 G C 0.054 175.015 174.900 0.101 0.000 1.040 222 G CA 0.486 45.642 45.100 0.094 0.000 0.942 222 G HN 0.335 nan 8.290 nan 0.000 0.506 223 V N -4.168 115.819 119.914 0.121 0.000 3.074 223 V HA 0.845 4.961 4.120 -0.007 0.000 0.314 223 V C 0.093 176.202 176.094 0.024 0.000 1.117 223 V CA -1.380 60.975 62.300 0.093 0.000 1.014 223 V CB 1.878 33.781 31.823 0.133 0.000 1.057 223 V HN 0.342 nan 8.190 nan 0.000 0.438 224 Q N 1.320 121.091 119.800 -0.049 0.000 2.259 224 Q HA 0.522 4.857 4.340 -0.007 0.000 0.246 224 Q C -0.611 175.122 176.000 -0.446 0.000 0.920 224 Q CA -0.519 55.190 55.803 -0.157 0.000 0.895 224 Q CB 2.032 30.705 28.738 -0.109 0.000 1.220 224 Q HN 0.729 nan 8.270 nan 0.000 0.439 225 R N 1.183 121.328 120.500 -0.592 0.000 2.562 225 R HA 0.523 4.859 4.340 -0.007 0.000 0.298 225 R C -0.858 174.960 176.300 -0.803 0.000 0.961 225 R CA -0.524 54.901 56.100 -1.125 0.000 0.881 225 R CB 1.282 30.863 30.300 -1.198 0.000 1.159 225 R HN 0.524 nan 8.270 nan 0.000 0.450 226 V N 1.562 121.016 119.914 -0.765 0.000 2.994 226 V HA 0.495 4.611 4.120 -0.007 0.000 0.318 226 V C -0.714 175.028 176.094 -0.586 0.000 1.085 226 V CA -0.482 61.524 62.300 -0.491 0.000 0.998 226 V CB 1.637 33.325 31.823 -0.225 0.000 1.063 226 V HN 0.899 nan 8.190 nan 0.000 0.447 227 Y N 0.736 121.013 120.300 -0.037 0.000 2.500 227 Y HA 0.424 4.970 4.550 -0.008 0.000 0.246 227 Y C 1.103 177.022 175.900 0.032 0.000 1.146 227 Y CA 0.314 58.440 58.100 0.044 0.000 1.230 227 Y CB 0.612 39.072 38.460 -0.001 0.000 1.214 227 Y HN 0.943 nan 8.280 nan 0.000 0.526 228 T N -3.540 110.960 114.554 -0.090 0.000 2.900 228 T HA 0.269 4.614 4.350 -0.007 0.000 0.303 228 T C 0.336 174.534 174.700 -0.837 0.000 1.142 228 T CA -0.800 61.083 62.100 -0.362 0.000 1.007 228 T CB 1.655 70.416 68.868 -0.178 0.000 1.156 228 T HN -0.013 nan 8.240 nan 0.000 0.490 229 L N 1.268 121.800 121.223 -1.151 0.000 2.079 229 L HA -0.020 4.315 4.340 -0.007 0.000 0.210 229 L C 2.707 179.289 176.870 -0.481 0.000 1.081 229 L CA 1.945 56.242 54.840 -0.906 0.000 0.752 229 L CB -0.868 40.881 42.059 -0.516 0.000 0.896 229 L HN 0.955 nan 8.230 nan 0.000 0.433 230 Q N -0.719 118.825 119.800 -0.426 0.000 2.061 230 Q HA -0.258 4.078 4.340 -0.007 0.000 0.204 230 Q C 1.711 177.389 176.000 -0.536 0.000 0.984 230 Q CA 2.208 57.691 55.803 -0.533 0.000 0.846 230 Q CB -0.087 28.359 28.738 -0.488 0.000 0.902 230 Q HN 0.579 nan 8.270 nan 0.000 0.421 231 D N 0.452 120.667 120.400 -0.309 0.000 2.144 231 D HA -0.151 4.485 4.640 -0.007 0.000 0.199 231 D C 1.884 178.126 176.300 -0.097 0.000 0.984 231 D CA 0.669 54.598 54.000 -0.118 0.000 0.834 231 D CB -0.184 40.575 40.800 -0.069 0.000 0.955 231 D HN 0.265 nan 8.370 nan 0.000 0.465 232 L N 0.064 121.181 121.223 -0.177 0.000 2.056 232 L HA -0.097 4.239 4.340 -0.007 0.000 0.207 232 L C 2.123 178.962 176.870 -0.052 0.000 1.078 232 L CA 1.057 55.837 54.840 -0.100 0.000 0.749 232 L CB -0.068 41.935 42.059 -0.092 0.000 0.901 232 L HN -0.015 nan 8.230 nan 0.000 0.433 233 L N -1.812 119.347 121.223 -0.106 0.000 2.072 233 L HA -0.191 4.145 4.340 -0.007 0.000 0.205 233 L C 2.490 179.390 176.870 0.051 0.000 1.079 233 L CA 0.739 55.545 54.840 -0.056 0.000 0.752 233 L CB -0.746 41.231 42.059 -0.135 0.000 0.906 233 L HN 0.233 nan 8.230 nan 0.000 0.436 234 Y N 0.816 121.078 120.300 -0.063 0.000 2.207 234 Y HA -0.250 4.295 4.550 -0.007 0.000 0.287 234 Y C 2.488 178.367 175.900 -0.035 0.000 1.156 234 Y CA 1.082 59.150 58.100 -0.053 0.000 1.182 234 Y CB -0.576 37.850 38.460 -0.056 0.000 0.979 234 Y HN 0.343 nan 8.280 nan 0.000 0.521 235 Q N -1.174 118.702 119.800 0.126 0.000 2.356 235 Q HA 0.131 4.466 4.340 -0.007 0.000 0.205 235 Q C 0.182 176.221 176.000 0.066 0.000 0.901 235 Q CA 0.027 55.873 55.803 0.071 0.000 0.938 235 Q CB 0.443 29.209 28.738 0.046 0.000 1.081 235 Q HN 0.071 nan 8.270 nan 0.000 0.517 236 S N 0.988 116.731 115.700 0.072 0.000 2.462 236 S HA 0.136 4.602 4.470 -0.007 0.000 0.294 236 S C 0.062 174.722 174.600 0.099 0.000 1.144 236 S CA -0.641 57.613 58.200 0.090 0.000 1.088 236 S CB 1.248 64.498 63.200 0.083 0.000 1.009 236 S HN 0.145 nan 8.310 nan 0.000 0.484 237 D N 0.795 121.283 120.400 0.147 0.000 2.213 237 D HA 0.025 4.661 4.640 -0.007 0.000 0.205 237 D C 0.384 176.813 176.300 0.216 0.000 0.961 237 D CA 0.746 54.841 54.000 0.159 0.000 0.853 237 D CB 0.346 41.286 40.800 0.233 0.000 0.967 237 D HN 0.402 nan 8.370 nan 0.000 0.496 238 C N 1.418 120.895 119.300 0.295 0.000 2.446 238 C HA 0.490 4.946 4.460 -0.007 0.000 0.329 238 C C -0.638 174.463 174.990 0.185 0.000 1.166 238 C CA -0.569 58.643 59.018 0.324 0.000 1.341 238 C CB 0.451 28.499 27.740 0.514 0.000 1.970 238 C HN -0.135 nan 8.230 nan 0.000 0.452 239 V N 5.328 125.330 119.914 0.147 0.000 2.398 239 V HA 0.658 4.774 4.120 -0.007 0.000 0.286 239 V C 0.219 176.363 176.094 0.083 0.000 1.026 239 V CA 0.024 62.384 62.300 0.100 0.000 0.868 239 V CB 1.739 33.605 31.823 0.073 0.000 0.982 239 V HN 0.902 nan 8.190 nan 0.000 0.443 240 S N 5.519 121.277 115.700 0.096 0.000 2.561 240 S HA 0.676 5.142 4.470 -0.007 0.000 0.303 240 S C -0.810 173.844 174.600 0.090 0.000 1.110 240 S CA -0.631 57.619 58.200 0.083 0.000 1.034 240 S CB 0.808 64.114 63.200 0.176 0.000 1.010 240 S HN 0.570 nan 8.310 nan 0.000 0.482 241 L N 5.782 126.948 121.223 -0.096 0.000 2.319 241 L HA 0.481 4.817 4.340 -0.007 0.000 0.280 241 L C 0.419 177.041 176.870 -0.413 0.000 1.099 241 L CA -0.282 54.484 54.840 -0.123 0.000 0.828 241 L CB 0.505 42.493 42.059 -0.119 0.000 1.150 241 L HN 0.756 nan 8.230 nan 0.000 0.442 242 H N 1.965 121.051 119.070 0.027 0.000 2.885 242 H HA 0.150 4.702 4.556 -0.007 0.000 0.237 242 H C -0.445 174.892 175.328 0.014 0.000 1.229 242 H CA -0.442 55.613 56.048 0.012 0.000 0.947 242 H CB 0.888 30.659 29.762 0.015 0.000 2.223 242 H HN 0.692 nan 8.280 nan 0.000 0.628 243 C N 1.175 120.519 119.300 0.074 0.000 2.397 243 C HA 0.522 4.978 4.460 -0.007 0.000 0.343 243 C C 0.797 175.793 174.990 0.011 0.000 1.188 243 C CA -1.197 57.859 59.018 0.063 0.000 1.992 243 C CB 1.261 29.054 27.740 0.089 0.000 2.358 243 C HN 0.532 nan 8.230 nan 0.000 0.518 244 N N 1.602 120.293 118.700 -0.015 0.000 2.530 244 N HA 0.252 4.988 4.740 -0.007 0.000 0.273 244 N C -0.824 174.646 175.510 -0.066 0.000 1.173 244 N CA -0.390 52.610 53.050 -0.083 0.000 0.967 244 N CB 0.828 39.217 38.487 -0.164 0.000 1.109 244 N HN 0.848 nan 8.380 nan 0.000 0.453 245 L N 1.816 122.990 121.223 -0.081 0.000 2.410 245 L HA 0.212 4.548 4.340 -0.007 0.000 0.273 245 L C -0.319 176.511 176.870 -0.067 0.000 1.144 245 L CA 0.138 54.958 54.840 -0.033 0.000 0.863 245 L CB -0.449 41.603 42.059 -0.012 0.000 1.140 245 L HN 0.951 nan 8.230 nan 0.000 0.463 246 N N 1.428 120.119 118.700 -0.014 0.000 3.157 246 N HA 0.478 5.214 4.740 -0.007 0.000 0.291 246 N C 0.557 176.052 175.510 -0.025 0.000 1.515 246 N CA -0.202 52.828 53.050 -0.032 0.000 0.807 246 N CB 0.304 38.770 38.487 -0.035 0.000 1.672 246 N HN 0.273 nan 8.380 nan 0.000 0.592 247 E N -0.810 119.329 120.200 -0.102 0.000 2.147 247 E HA -0.245 4.101 4.350 -0.007 0.000 0.199 247 E C 0.952 177.413 176.600 -0.233 0.000 1.005 247 E CA 2.268 58.522 56.400 -0.244 0.000 0.810 247 E CB -1.279 28.139 29.700 -0.471 0.000 0.736 247 E HN 0.767 nan 8.360 nan 0.000 0.460 248 H N -1.149 117.974 119.070 0.089 0.000 2.652 248 H HA 0.184 4.736 4.556 -0.007 0.000 0.274 248 H C 0.909 176.318 175.328 0.135 0.000 1.021 248 H CA 0.403 56.521 56.048 0.117 0.000 1.187 248 H CB 0.697 30.549 29.762 0.150 0.000 1.505 248 H HN 0.534 nan 8.280 nan 0.000 0.530 249 N N -0.435 118.398 118.700 0.221 0.000 2.351 249 N HA -0.071 4.665 4.740 -0.007 0.000 0.254 249 N C -0.462 175.145 175.510 0.162 0.000 1.241 249 N CA -0.331 52.833 53.050 0.189 0.000 0.883 249 N CB -0.501 38.096 38.487 0.184 0.000 1.202 249 N HN 0.338 nan 8.380 nan 0.000 0.512 250 H N 1.535 120.645 119.070 0.067 0.000 2.886 250 H HA -0.002 4.550 4.556 -0.007 0.000 0.329 250 H C -0.192 175.210 175.328 0.123 0.000 1.044 250 H CA 0.730 56.800 56.048 0.037 0.000 1.456 250 H CB 0.197 29.923 29.762 -0.059 0.000 1.464 250 H HN 0.452 nan 8.280 nan 0.000 0.573 251 H N 2.971 121.695 119.070 -0.577 0.000 2.713 251 H HA -0.222 4.330 4.556 -0.007 0.000 0.311 251 H C 1.398 176.658 175.328 -0.114 0.000 1.175 251 H CA 0.076 55.913 56.048 -0.352 0.000 1.143 251 H CB -0.340 29.202 29.762 -0.366 0.000 1.434 251 H HN 0.484 nan 8.280 nan 0.000 0.418 252 L N 0.469 121.728 121.223 0.059 0.000 1.990 252 L HA -0.118 4.218 4.340 -0.007 0.000 0.213 252 L C 1.082 177.981 176.870 0.049 0.000 1.072 252 L CA 1.957 56.844 54.840 0.077 0.000 0.755 252 L CB -0.058 42.057 42.059 0.093 0.000 0.889 252 L HN 0.316 nan 8.230 nan 0.000 0.432 253 I N 1.510 122.085 120.570 0.008 0.000 2.308 253 I HA 0.166 4.332 4.170 -0.007 0.000 0.293 253 I C -0.087 175.993 176.117 -0.062 0.000 1.078 253 I CA 0.126 61.414 61.300 -0.021 0.000 1.292 253 I CB -0.957 37.020 38.000 -0.037 0.000 1.423 253 I HN 0.524 nan 8.210 nan 0.000 0.493 254 N N 3.181 121.866 118.700 -0.025 0.000 3.167 254 N HA 0.246 4.982 4.740 -0.007 0.000 0.323 254 N C 0.499 176.014 175.510 0.007 0.000 1.478 254 N CA -0.692 52.338 53.050 -0.034 0.000 0.753 254 N CB 0.495 39.003 38.487 0.036 0.000 1.721 254 N HN 0.187 nan 8.380 nan 0.000 0.618 255 D N -0.871 119.548 120.400 0.032 0.000 2.133 255 D HA -0.192 4.444 4.640 -0.007 0.000 0.195 255 D C 1.124 177.479 176.300 0.092 0.000 0.997 255 D CA 1.390 55.422 54.000 0.053 0.000 0.840 255 D CB -0.172 40.671 40.800 0.073 0.000 0.947 255 D HN 0.457 nan 8.370 nan 0.000 0.452 256 F N 0.523 120.466 119.950 -0.012 0.000 2.163 256 F HA -0.067 4.456 4.527 -0.007 0.000 0.297 256 F C 2.497 178.284 175.800 -0.022 0.000 1.094 256 F CA 2.145 60.139 58.000 -0.010 0.000 1.290 256 F CB -0.650 38.346 39.000 -0.006 0.000 1.017 256 F HN 0.055 nan 8.300 nan 0.000 0.483 257 T N -1.397 113.173 114.554 0.027 0.000 2.985 257 T HA -0.056 4.290 4.350 -0.007 0.000 0.266 257 T C 2.186 176.814 174.700 -0.120 0.000 1.076 257 T CA 1.217 63.270 62.100 -0.077 0.000 1.135 257 T CB -0.845 68.031 68.868 0.014 0.000 0.890 257 T HN 0.349 nan 8.240 nan 0.000 0.480 258 I N 1.087 121.610 120.570 -0.079 0.000 2.264 258 I HA -0.151 4.015 4.170 -0.007 0.000 0.248 258 I C 2.663 178.726 176.117 -0.090 0.000 1.111 258 I CA 1.346 62.605 61.300 -0.068 0.000 1.382 258 I CB -0.243 37.729 38.000 -0.046 0.000 1.060 258 I HN 0.207 nan 8.210 nan 0.000 0.418 259 K N 0.330 120.646 120.400 -0.139 0.000 2.360 259 K HA -0.172 4.144 4.320 -0.007 0.000 0.201 259 K C 1.856 178.378 176.600 -0.129 0.000 1.046 259 K CA 0.878 57.080 56.287 -0.142 0.000 0.945 259 K CB 0.011 32.400 32.500 -0.185 0.000 0.750 259 K HN 0.416 nan 8.250 nan 0.000 0.464 260 Q N -0.348 119.352 119.800 -0.167 0.000 2.451 260 Q HA 0.091 4.427 4.340 -0.007 0.000 0.206 260 Q C 0.219 176.247 176.000 0.047 0.000 0.947 260 Q CA 0.170 55.925 55.803 -0.080 0.000 0.937 260 Q CB 0.269 28.808 28.738 -0.332 0.000 1.025 260 Q HN 0.293 nan 8.270 nan 0.000 0.511 261 M N 0.607 120.204 119.600 -0.005 0.000 2.228 261 M HA 0.173 4.649 4.480 -0.007 0.000 0.326 261 M C 0.121 176.437 176.300 0.027 0.000 1.122 261 M CA -0.088 55.224 55.300 0.019 0.000 1.161 261 M CB 0.748 33.343 32.600 -0.008 0.000 1.437 261 M HN -0.034 nan 8.290 nan 0.000 0.465 262 R N 1.270 121.783 120.500 0.022 0.000 2.590 262 R HA 0.019 4.355 4.340 -0.007 0.000 0.274 262 R C -0.166 176.111 176.300 -0.039 0.000 1.061 262 R CA -0.289 55.806 56.100 -0.008 0.000 1.081 262 R CB 0.269 30.563 30.300 -0.011 0.000 0.984 262 R HN 0.436 nan 8.270 nan 0.000 0.448 263 Q N 1.253 121.024 119.800 -0.047 0.000 2.320 263 Q HA -0.026 4.309 4.340 -0.007 0.000 0.311 263 Q C 0.621 176.567 176.000 -0.091 0.000 1.083 263 Q CA 1.620 57.387 55.803 -0.061 0.000 1.001 263 Q CB 0.093 28.798 28.738 -0.055 0.000 1.074 263 Q HN 0.828 nan 8.270 nan 0.000 0.379 264 G N 2.604 111.338 108.800 -0.110 0.000 2.176 264 G HA2 -0.175 3.781 3.960 -0.007 0.000 0.252 264 G HA3 -0.175 3.781 3.960 -0.007 0.000 0.252 264 G C 0.183 174.896 174.900 -0.311 0.000 1.024 264 G CA 0.091 45.081 45.100 -0.184 0.000 0.755 264 G HN 1.050 nan 8.290 nan 0.000 0.507 265 A N -0.814 121.876 122.820 -0.215 0.000 2.296 265 A HA 0.817 5.133 4.320 -0.007 0.000 0.264 265 A C 0.048 177.487 177.584 -0.242 0.000 1.097 265 A CA -0.177 51.729 52.037 -0.219 0.000 0.811 265 A CB 0.605 19.570 19.000 -0.058 0.000 1.072 265 A HN 0.645 nan 8.150 nan 0.000 0.495 266 F N -0.750 119.203 119.950 0.005 0.000 2.458 266 F HA 0.551 5.074 4.527 -0.007 0.000 0.330 266 F C -0.078 175.727 175.800 0.007 0.000 1.082 266 F CA -0.747 57.247 58.000 -0.010 0.000 0.995 266 F CB 1.884 40.852 39.000 -0.053 0.000 1.170 266 F HN 0.429 nan 8.300 nan 0.000 0.478 267 L N 3.687 125.038 121.223 0.215 0.000 2.362 267 L HA 0.745 5.081 4.340 -0.007 0.000 0.275 267 L C -1.382 175.498 176.870 0.018 0.000 0.998 267 L CA -0.544 54.348 54.840 0.088 0.000 0.820 267 L CB 1.734 43.819 42.059 0.043 0.000 1.270 267 L HN 0.346 nan 8.230 nan 0.000 0.415 268 V N 4.181 124.082 119.914 -0.021 0.000 2.588 268 V HA 0.576 4.692 4.120 -0.007 0.000 0.304 268 V C -0.832 175.166 176.094 -0.160 0.000 1.042 268 V CA -0.632 61.605 62.300 -0.106 0.000 0.877 268 V CB 1.796 33.579 31.823 -0.066 0.000 0.996 268 V HN 0.778 nan 8.190 nan 0.000 0.425 269 N N 3.213 121.766 118.700 -0.246 0.000 2.617 269 N HA 0.556 5.292 4.740 -0.007 0.000 0.263 269 N C -0.066 175.245 175.510 -0.331 0.000 1.074 269 N CA -0.063 52.822 53.050 -0.275 0.000 0.841 269 N CB 1.854 40.193 38.487 -0.247 0.000 1.221 269 N HN 0.769 nan 8.380 nan 0.000 0.529 270 A N 1.930 124.563 122.820 -0.311 0.000 2.545 270 A HA 0.631 4.946 4.320 -0.007 0.000 0.277 270 A C 1.095 178.537 177.584 -0.238 0.000 1.301 270 A CA 0.377 52.267 52.037 -0.245 0.000 0.935 270 A CB -0.099 18.840 19.000 -0.102 0.000 1.093 270 A HN 0.607 nan 8.150 nan 0.000 0.519 271 A N 0.082 122.744 122.820 -0.264 0.000 2.383 271 A HA 0.632 4.948 4.320 -0.007 0.000 0.225 271 A C 0.818 178.305 177.584 -0.161 0.000 1.946 271 A CA 0.369 52.293 52.037 -0.188 0.000 0.739 271 A CB 0.346 19.241 19.000 -0.174 0.000 1.405 271 A HN 0.244 nan 8.150 nan 0.000 0.548 272 R N -1.189 119.227 120.500 -0.139 0.000 2.698 272 R HA 0.461 4.796 4.340 -0.007 0.000 0.275 272 R C -0.578 175.672 176.300 -0.083 0.000 1.001 272 R CA -0.114 55.925 56.100 -0.101 0.000 0.896 272 R CB 1.299 31.576 30.300 -0.038 0.000 1.218 272 R HN 0.531 nan 8.270 nan 0.000 0.462 273 G N -0.471 108.297 108.800 -0.054 0.000 2.349 273 G HA2 0.437 4.393 3.960 -0.007 0.000 0.281 273 G HA3 0.437 4.393 3.960 -0.007 0.000 0.281 273 G C 0.747 175.701 174.900 0.091 0.000 1.182 273 G CA 0.639 45.736 45.100 -0.004 0.000 0.899 273 G HN 0.715 nan 8.290 nan 0.000 0.455 274 G N 1.488 110.361 108.800 0.121 0.000 2.380 274 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.197 274 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.197 274 G C 1.293 176.286 174.900 0.154 0.000 1.001 274 G CA 0.161 45.402 45.100 0.235 0.000 0.668 274 G HN 0.595 nan 8.290 nan 0.000 0.483 275 L N 0.536 121.802 121.223 0.071 0.000 2.201 275 L HA 0.193 4.529 4.340 -0.007 0.000 0.212 275 L C 0.820 177.688 176.870 -0.003 0.000 1.105 275 L CA 0.946 55.805 54.840 0.032 0.000 0.775 275 L CB -0.076 41.984 42.059 0.002 0.000 0.913 275 L HN 0.165 nan 8.230 nan 0.000 0.440 276 V N -0.329 119.569 119.914 -0.028 0.000 2.495 276 V HA 0.168 4.284 4.120 -0.007 0.000 0.298 276 V C -0.529 175.423 176.094 -0.237 0.000 1.031 276 V CA -0.894 61.342 62.300 -0.107 0.000 0.871 276 V CB 1.989 33.755 31.823 -0.095 0.000 0.988 276 V HN -0.034 nan 8.190 nan 0.000 0.432 277 D N 3.333 123.449 120.400 -0.473 0.000 2.359 277 D HA 0.120 4.756 4.640 -0.007 0.000 0.250 277 D C 1.082 177.228 176.300 -0.256 0.000 1.264 277 D CA 0.154 53.735 54.000 -0.699 0.000 0.911 277 D CB 1.060 41.409 40.800 -0.751 0.000 1.056 277 D HN 0.634 nan 8.370 nan 0.000 0.499 278 E N 2.281 122.402 120.200 -0.131 0.000 2.204 278 E HA -0.168 4.178 4.350 -0.007 0.000 0.194 278 E C 1.527 178.120 176.600 -0.011 0.000 0.989 278 E CA 0.939 57.325 56.400 -0.024 0.000 0.824 278 E CB 0.335 30.069 29.700 0.057 0.000 0.756 278 E HN 0.466 nan 8.360 nan 0.000 0.477 279 K N 0.630 121.016 120.400 -0.023 0.000 2.032 279 K HA -0.168 4.148 4.320 -0.007 0.000 0.209 279 K C 2.200 178.791 176.600 -0.015 0.000 1.048 279 K CA 1.356 57.641 56.287 -0.004 0.000 0.927 279 K CB -0.204 32.299 32.500 0.005 0.000 0.712 279 K HN 0.068 nan 8.250 nan 0.000 0.441 280 A N 1.387 124.178 122.820 -0.048 0.000 1.858 280 A HA -0.168 4.148 4.320 -0.007 0.000 0.216 280 A C 2.148 179.717 177.584 -0.026 0.000 1.190 280 A CA 1.330 53.344 52.037 -0.039 0.000 0.617 280 A CB -0.661 18.299 19.000 -0.067 0.000 0.827 280 A HN 0.239 nan 8.150 nan 0.000 0.443 281 L N -0.135 121.069 121.223 -0.032 0.000 2.046 281 L HA -0.078 4.257 4.340 -0.007 0.000 0.208 281 L C 2.698 179.577 176.870 0.015 0.000 1.077 281 L CA 2.179 57.013 54.840 -0.010 0.000 0.747 281 L CB -1.022 41.029 42.059 -0.013 0.000 0.896 281 L HN 0.381 nan 8.230 nan 0.000 0.432 282 A N -1.031 121.803 122.820 0.023 0.000 1.873 282 A HA -0.342 3.974 4.320 -0.007 0.000 0.218 282 A C 2.353 179.954 177.584 0.029 0.000 1.193 282 A CA 2.208 54.269 52.037 0.040 0.000 0.629 282 A CB -0.841 18.186 19.000 0.045 0.000 0.826 282 A HN 0.666 nan 8.150 nan 0.000 0.447 283 Q N -0.909 118.902 119.800 0.017 0.000 2.079 283 Q HA -0.107 4.229 4.340 -0.007 0.000 0.200 283 Q C 2.269 178.274 176.000 0.008 0.000 0.974 283 Q CA 1.394 57.204 55.803 0.012 0.000 0.840 283 Q CB -0.316 28.427 28.738 0.009 0.000 0.898 283 Q HN 0.633 nan 8.270 nan 0.000 0.430 284 A N 0.808 123.631 122.820 0.005 0.000 1.908 284 A HA -0.180 4.136 4.320 -0.007 0.000 0.218 284 A C 2.048 179.636 177.584 0.007 0.000 1.181 284 A CA 1.194 53.232 52.037 0.001 0.000 0.627 284 A CB -0.718 18.280 19.000 -0.003 0.000 0.818 284 A HN 0.424 nan 8.150 nan 0.000 0.445 285 L N -0.774 120.462 121.223 0.021 0.000 2.017 285 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 285 L C 2.638 179.517 176.870 0.014 0.000 1.073 285 L CA 1.841 56.698 54.840 0.029 0.000 0.745 285 L CB -0.462 41.629 42.059 0.053 0.000 0.894 285 L HN 0.354 nan 8.230 nan 0.000 0.432 286 K N 0.105 120.513 120.400 0.015 0.000 2.044 286 K HA -0.226 4.090 4.320 -0.007 0.000 0.210 286 K C 1.802 178.400 176.600 -0.003 0.000 1.049 286 K CA 1.730 58.020 56.287 0.006 0.000 0.927 286 K CB -0.160 32.346 32.500 0.010 0.000 0.713 286 K HN 0.373 nan 8.250 nan 0.000 0.443 287 E N -0.788 119.410 120.200 -0.003 0.000 2.511 287 E HA -0.017 4.329 4.350 -0.007 0.000 0.196 287 E C 0.915 177.506 176.600 -0.016 0.000 1.066 287 E CA 0.322 56.716 56.400 -0.009 0.000 0.871 287 E CB 0.294 29.989 29.700 -0.008 0.000 0.863 287 E HN 0.550 nan 8.360 nan 0.000 0.520 288 G N 1.708 110.498 108.800 -0.016 0.000 2.212 288 G HA2 -0.393 3.563 3.960 -0.007 0.000 0.266 288 G HA3 -0.393 3.563 3.960 -0.007 0.000 0.266 288 G C 1.027 175.909 174.900 -0.031 0.000 0.978 288 G CA 0.567 45.652 45.100 -0.025 0.000 0.632 288 G HN 0.268 nan 8.290 nan 0.000 0.537 289 R N -0.442 120.042 120.500 -0.026 0.000 2.120 289 R HA 0.134 4.469 4.340 -0.007 0.000 0.234 289 R C 1.048 177.327 176.300 -0.036 0.000 1.123 289 R CA 1.111 57.192 56.100 -0.032 0.000 0.975 289 R CB 0.002 30.286 30.300 -0.027 0.000 0.866 289 R HN 0.497 nan 8.270 nan 0.000 0.446 290 I N 0.349 120.907 120.570 -0.020 0.000 2.378 290 I HA 0.131 4.297 4.170 -0.007 0.000 0.291 290 I C 1.321 177.443 176.117 0.008 0.000 0.992 290 I CA -0.407 60.887 61.300 -0.009 0.000 1.154 290 I CB 1.978 39.994 38.000 0.027 0.000 1.315 290 I HN -0.024 nan 8.210 nan 0.000 0.448 291 R N 3.901 124.378 120.500 -0.038 0.000 2.148 291 R HA 0.135 4.471 4.340 -0.007 0.000 0.223 291 R C 0.459 176.900 176.300 0.236 0.000 1.088 291 R CA 0.500 56.602 56.100 0.003 0.000 0.985 291 R CB 0.366 30.560 30.300 -0.177 0.000 0.880 291 R HN 0.859 nan 8.270 nan 0.000 0.451 292 G N -1.493 107.550 108.800 0.404 0.000 2.556 292 G HA2 0.538 4.494 3.960 -0.007 0.000 0.294 292 G HA3 0.538 4.494 3.960 -0.007 0.000 0.294 292 G C -2.049 173.068 174.900 0.361 0.000 1.516 292 G CA -0.194 45.181 45.100 0.458 0.000 0.824 292 G HN 0.215 nan 8.290 nan 0.000 0.535 293 A N -0.508 122.456 122.820 0.239 0.000 2.449 293 A HA 1.017 5.333 4.320 -0.007 0.000 0.302 293 A C -0.222 177.373 177.584 0.018 0.000 1.048 293 A CA -0.024 52.075 52.037 0.102 0.000 0.708 293 A CB 1.802 20.845 19.000 0.071 0.000 1.274 293 A HN 2.393 nan 8.150 nan 0.000 0.410 294 A N 2.182 124.932 122.820 -0.117 0.000 2.311 294 A HA 0.707 5.023 4.320 -0.007 0.000 0.306 294 A C -1.051 176.274 177.584 -0.432 0.000 1.189 294 A CA -0.289 51.586 52.037 -0.270 0.000 0.791 294 A CB 0.432 19.247 19.000 -0.309 0.000 1.172 294 A HN 0.798 nan 8.150 nan 0.000 0.481 295 L N 2.459 123.415 121.223 -0.446 0.000 2.349 295 L HA 0.346 4.682 4.340 -0.007 0.000 0.278 295 L C 0.198 176.735 176.870 -0.555 0.000 0.996 295 L CA -0.508 54.013 54.840 -0.532 0.000 0.825 295 L CB 2.045 43.784 42.059 -0.534 0.000 1.243 295 L HN 0.881 nan 8.230 nan 0.000 0.412 296 D N 1.883 121.971 120.400 -0.521 0.000 2.354 296 D HA 0.063 4.699 4.640 -0.007 0.000 0.209 296 D C 0.019 176.101 176.300 -0.364 0.000 1.015 296 D CA 0.435 54.260 54.000 -0.293 0.000 0.867 296 D CB 0.711 41.428 40.800 -0.139 0.000 0.933 296 D HN 0.231 nan 8.370 nan 0.000 0.520 297 V N -1.825 117.682 119.914 -0.678 0.000 3.049 297 V HA 0.730 4.846 4.120 -0.007 0.000 0.309 297 V C -1.283 174.335 176.094 -0.793 0.000 1.148 297 V CA -0.940 61.022 62.300 -0.564 0.000 0.990 297 V CB 1.858 33.392 31.823 -0.482 0.000 1.039 297 V HN 0.037 nan 8.190 nan 0.000 0.430 298 H N 0.150 119.190 119.070 -0.050 0.000 2.980 298 H HA 0.517 5.069 4.556 -0.007 0.000 0.367 298 H C 0.440 175.820 175.328 0.086 0.000 1.206 298 H CA -0.403 55.662 56.048 0.028 0.000 1.126 298 H CB 2.018 31.848 29.762 0.113 0.000 1.838 298 H HN 0.712 nan 8.280 nan 0.000 0.552 299 E N 0.585 120.921 120.200 0.226 0.000 2.058 299 E HA -0.122 4.223 4.350 -0.007 0.000 0.194 299 E C 0.192 176.905 176.600 0.187 0.000 0.997 299 E CA 1.483 58.003 56.400 0.200 0.000 0.801 299 E CB 0.188 30.013 29.700 0.207 0.000 0.746 299 E HN 0.256 nan 8.360 nan 0.000 0.450 300 S N 0.718 116.534 115.700 0.192 0.000 2.640 300 S HA 0.176 4.642 4.470 -0.007 0.000 0.320 300 S C -0.936 173.763 174.600 0.165 0.000 1.097 300 S CA -0.728 57.560 58.200 0.146 0.000 1.092 300 S CB 0.812 64.067 63.200 0.092 0.000 0.988 300 S HN 0.009 nan 8.310 nan 0.000 0.470 301 E N 4.196 124.504 120.200 0.180 0.000 2.191 301 E HA 0.482 4.828 4.350 -0.007 0.000 0.274 301 E C -2.151 174.526 176.600 0.128 0.000 0.948 301 E CA -2.064 54.455 56.400 0.199 0.000 0.802 301 E CB 0.952 30.835 29.700 0.305 0.000 1.137 301 E HN 0.596 nan 8.360 nan 0.000 0.397 302 P HA 0.134 nan 4.420 nan 0.000 0.279 302 P C -0.932 176.407 177.300 0.066 0.000 1.239 302 P CA -0.333 62.836 63.100 0.115 0.000 0.789 302 P CB 0.498 32.244 31.700 0.077 0.000 0.933 303 F N 1.629 121.505 119.950 -0.123 0.000 2.418 303 F HA 0.388 4.911 4.527 -0.007 0.000 0.341 303 F C 0.365 176.036 175.800 -0.215 0.000 1.120 303 F CA 0.429 58.246 58.000 -0.306 0.000 1.232 303 F CB 1.097 39.652 39.000 -0.743 0.000 1.175 303 F HN 0.380 nan 8.300 nan 0.000 0.569 304 S N 4.444 119.470 115.700 -1.124 0.000 2.546 304 S HA 0.385 4.851 4.470 -0.007 0.000 0.274 304 S C 0.120 174.068 174.600 -1.087 0.000 1.121 304 S CA -0.672 57.079 58.200 -0.748 0.000 0.887 304 S CB 0.771 63.768 63.200 -0.339 0.000 1.094 304 S HN 0.659 nan 8.310 nan 0.000 0.474 305 F N 2.321 122.020 119.950 -0.420 0.000 2.558 305 F HA 0.186 4.709 4.527 -0.007 0.000 0.298 305 F C 2.378 178.083 175.800 -0.160 0.000 1.119 305 F CA 0.954 58.836 58.000 -0.197 0.000 1.451 305 F CB 0.099 39.129 39.000 0.051 0.000 1.091 305 F HN 0.753 nan 8.300 nan 0.000 0.563 306 A N -0.894 121.921 122.820 -0.008 0.000 2.169 306 A HA 0.064 4.380 4.320 -0.007 0.000 0.212 306 A C 0.653 178.194 177.584 -0.071 0.000 1.153 306 A CA 0.450 52.477 52.037 -0.016 0.000 0.756 306 A CB -0.186 18.806 19.000 -0.014 0.000 0.813 306 A HN 0.345 nan 8.150 nan 0.000 0.471 307 Q N -1.885 117.813 119.800 -0.170 0.000 2.397 307 Q HA 0.542 4.878 4.340 -0.007 0.000 0.275 307 Q C -0.016 175.869 176.000 -0.191 0.000 1.090 307 Q CA -0.182 55.526 55.803 -0.159 0.000 0.809 307 Q CB 2.307 30.946 28.738 -0.166 0.000 1.362 307 Q HN 0.740 nan 8.270 nan 0.000 0.431 308 G N 1.312 110.055 108.800 -0.096 0.000 2.549 308 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.404 308 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.404 308 G C -2.397 172.499 174.900 -0.008 0.000 1.292 308 G CA -0.748 44.319 45.100 -0.055 0.000 0.935 308 G HN 0.501 nan 8.290 nan 0.000 0.512 309 P HA 0.160 nan 4.420 nan 0.000 0.225 309 P C 1.698 179.033 177.300 0.060 0.000 1.156 309 P CA 0.715 63.840 63.100 0.043 0.000 0.787 309 P CB 0.071 31.801 31.700 0.050 0.000 0.802 310 L N -0.986 120.288 121.223 0.085 0.000 2.627 310 L HA 0.122 4.457 4.340 -0.007 0.000 0.232 310 L C 2.173 179.120 176.870 0.128 0.000 1.150 310 L CA 0.108 55.026 54.840 0.129 0.000 0.917 310 L CB -0.505 41.684 42.059 0.216 0.000 1.104 310 L HN -0.075 nan 8.230 nan 0.000 0.445 311 K N 0.777 121.219 120.400 0.070 0.000 2.023 311 K HA -0.246 4.070 4.320 -0.007 0.000 0.227 311 K C 0.534 177.210 176.600 0.127 0.000 1.054 311 K CA 1.950 58.278 56.287 0.068 0.000 0.977 311 K CB -0.001 32.519 32.500 0.034 0.000 0.733 311 K HN 0.334 nan 8.250 nan 0.000 0.451 312 D N -0.383 120.075 120.400 0.096 0.000 2.738 312 D HA 0.159 4.795 4.640 -0.007 0.000 0.246 312 D C -0.989 175.365 176.300 0.090 0.000 1.270 312 D CA -0.002 54.051 54.000 0.088 0.000 0.833 312 D CB 0.624 41.453 40.800 0.050 0.000 1.040 312 D HN 0.190 nan 8.370 nan 0.000 0.487 313 A N 2.390 125.289 122.820 0.131 0.000 2.320 313 A HA 0.480 4.796 4.320 -0.007 0.000 0.287 313 A C -2.082 175.571 177.584 0.115 0.000 1.181 313 A CA -0.942 51.163 52.037 0.114 0.000 0.831 313 A CB 0.514 19.593 19.000 0.132 0.000 1.102 313 A HN 0.004 nan 8.150 nan 0.000 0.513 314 P HA 0.265 nan 4.420 nan 0.000 0.276 314 P C -0.570 176.736 177.300 0.009 0.000 1.252 314 P CA -0.440 62.662 63.100 0.004 0.000 0.802 314 P CB 0.184 31.858 31.700 -0.043 0.000 1.035 315 N N -1.947 116.685 118.700 -0.114 0.000 2.725 315 N HA -0.179 4.557 4.740 -0.007 0.000 0.251 315 N C -0.681 175.019 175.510 0.317 0.000 1.031 315 N CA 0.580 53.540 53.050 -0.149 0.000 0.720 315 N CB -1.694 36.704 38.487 -0.148 0.000 0.930 315 N HN 0.404 nan 8.380 nan 0.000 0.543 316 L N 0.607 122.073 121.223 0.405 0.000 2.322 316 L HA 0.571 4.907 4.340 -0.007 0.000 0.281 316 L C -0.235 176.952 176.870 0.528 0.000 1.014 316 L CA -0.852 54.241 54.840 0.422 0.000 0.815 316 L CB 1.016 43.299 42.059 0.373 0.000 1.247 316 L HN 0.102 nan 8.230 nan 0.000 0.421 317 I N 3.277 124.026 120.570 0.297 0.000 2.412 317 I HA 0.406 4.572 4.170 -0.007 0.000 0.296 317 I C -0.748 175.391 176.117 0.038 0.000 0.987 317 I CA -0.479 60.913 61.300 0.153 0.000 1.180 317 I CB 1.881 39.840 38.000 -0.069 0.000 1.340 317 I HN 0.553 nan 8.210 nan 0.000 0.455 318 C N 3.063 122.404 119.300 0.068 0.000 2.698 318 C HA 0.703 5.159 4.460 -0.007 0.000 0.309 318 C C 0.218 175.202 174.990 -0.011 0.000 1.186 318 C CA -0.496 58.432 59.018 -0.151 0.000 1.474 318 C CB 1.928 29.274 27.740 -0.658 0.000 2.020 318 C HN 0.851 nan 8.230 nan 0.000 0.474 319 T N -0.690 113.859 114.554 -0.009 0.000 2.924 319 T HA 0.700 5.046 4.350 -0.007 0.000 0.291 319 T C -2.914 171.835 174.700 0.083 0.000 1.045 319 T CA -1.674 60.471 62.100 0.075 0.000 1.015 319 T CB 1.953 70.907 68.868 0.143 0.000 1.103 319 T HN 0.481 nan 8.240 nan 0.000 0.496 320 P HA 0.245 nan 4.420 nan 0.000 0.208 320 P C -0.201 177.254 177.300 0.259 0.000 1.837 320 P CA -0.027 63.173 63.100 0.168 0.000 0.953 320 P CB -1.287 30.495 31.700 0.137 0.000 1.870 321 H N 0.495 119.645 119.070 0.133 0.000 2.750 321 H HA -0.153 4.399 4.556 -0.007 0.000 0.327 321 H C 0.274 175.710 175.328 0.179 0.000 1.199 321 H CA 0.668 56.807 56.048 0.151 0.000 1.149 321 H CB -1.262 28.595 29.762 0.158 0.000 1.543 321 H HN 0.365 nan 8.280 nan 0.000 0.427 322 T N -3.189 111.493 114.554 0.213 0.000 3.010 322 T HA 0.454 4.800 4.350 -0.007 0.000 0.257 322 T C 2.072 176.721 174.700 -0.086 0.000 1.020 322 T CA 0.336 62.409 62.100 -0.045 0.000 0.938 322 T CB 0.347 69.169 68.868 -0.076 0.000 1.049 322 T HN 0.489 nan 8.240 nan 0.000 0.522 323 A N 2.579 125.464 122.820 0.108 0.000 1.971 323 A HA -0.120 4.195 4.320 -0.007 0.000 0.222 323 A C 2.180 179.826 177.584 0.103 0.000 1.182 323 A CA 1.855 53.950 52.037 0.097 0.000 0.649 323 A CB -1.440 17.642 19.000 0.137 0.000 0.818 323 A HN 0.918 nan 8.150 nan 0.000 0.458 324 W N -1.973 119.396 121.300 0.115 0.000 2.467 324 W HA 0.041 4.696 4.660 -0.008 0.000 0.275 324 W C 0.616 177.182 176.519 0.078 0.000 1.239 324 W CA 0.380 57.779 57.345 0.090 0.000 1.266 324 W CB -1.047 28.475 29.460 0.103 0.000 1.112 324 W HN 0.332 nan 8.180 nan 0.000 0.576 325 Y N 4.129 123.931 120.300 -0.829 0.000 2.377 325 Y HA 0.321 4.867 4.550 -0.006 0.000 0.330 325 Y C 0.322 175.984 175.900 -0.397 0.000 1.108 325 Y CA 0.152 57.649 58.100 -1.006 0.000 1.308 325 Y CB 0.718 38.396 38.460 -1.303 0.000 1.216 325 Y HN 0.014 nan 8.280 nan 0.000 0.518 326 S N 3.862 118.774 115.700 -1.313 0.000 2.570 326 S HA 0.250 4.716 4.470 -0.007 0.000 0.270 326 S C 0.308 174.207 174.600 -1.168 0.000 1.149 326 S CA -0.944 56.608 58.200 -1.080 0.000 0.837 326 S CB 1.658 64.608 63.200 -0.417 0.000 1.124 326 S HN 0.718 nan 8.310 nan 0.000 0.465 327 E N 0.786 120.611 120.200 -0.626 0.000 2.070 327 E HA -0.228 4.118 4.350 -0.007 0.000 0.197 327 E C 1.598 178.092 176.600 -0.176 0.000 1.004 327 E CA 2.087 58.334 56.400 -0.255 0.000 0.805 327 E CB -0.238 29.418 29.700 -0.073 0.000 0.744 327 E HN 0.739 nan 8.360 nan 0.000 0.451 328 Q N -0.228 119.473 119.800 -0.165 0.000 2.123 328 Q HA 0.006 4.342 4.340 -0.007 0.000 0.199 328 Q C 2.002 177.963 176.000 -0.064 0.000 0.966 328 Q CA 1.541 57.293 55.803 -0.086 0.000 0.845 328 Q CB -0.303 28.391 28.738 -0.073 0.000 0.907 328 Q HN 0.297 nan 8.270 nan 0.000 0.439 329 A N -0.062 122.696 122.820 -0.104 0.000 1.898 329 A HA -0.180 4.136 4.320 -0.007 0.000 0.216 329 A C 2.222 179.859 177.584 0.088 0.000 1.181 329 A CA 1.646 53.678 52.037 -0.009 0.000 0.620 329 A CB -0.929 18.069 19.000 -0.002 0.000 0.819 329 A HN 0.325 nan 8.150 nan 0.000 0.442 330 S N -0.785 114.960 115.700 0.074 0.000 2.368 330 S HA -0.149 4.316 4.470 -0.007 0.000 0.225 330 S C 1.935 176.644 174.600 0.182 0.000 1.030 330 S CA 1.576 59.943 58.200 0.279 0.000 0.999 330 S CB -0.449 62.955 63.200 0.339 0.000 0.844 330 S HN 0.424 nan 8.310 nan 0.000 0.459 331 L N 1.721 123.003 121.223 0.097 0.000 2.017 331 L HA -0.044 4.292 4.340 -0.007 0.000 0.208 331 L C 2.531 179.440 176.870 0.064 0.000 1.073 331 L CA 2.278 57.163 54.840 0.075 0.000 0.745 331 L CB -0.651 41.432 42.059 0.041 0.000 0.894 331 L HN 0.426 nan 8.230 nan 0.000 0.432 332 E N -0.483 119.746 120.200 0.050 0.000 2.085 332 E HA -0.301 4.045 4.350 -0.007 0.000 0.194 332 E C 2.209 178.837 176.600 0.046 0.000 0.994 332 E CA 2.100 58.523 56.400 0.038 0.000 0.801 332 E CB -0.160 29.556 29.700 0.027 0.000 0.743 332 E HN 0.653 nan 8.360 nan 0.000 0.453 333 M N -0.997 118.645 119.600 0.070 0.000 2.288 333 M HA 0.032 4.508 4.480 -0.007 0.000 0.266 333 M C 2.050 178.379 176.300 0.050 0.000 1.072 333 M CA 0.982 56.317 55.300 0.058 0.000 1.132 333 M CB -0.092 32.550 32.600 0.070 0.000 1.386 333 M HN -0.132 nan 8.290 nan 0.000 0.432 334 R N 1.137 121.685 120.500 0.081 0.000 2.073 334 R HA -0.063 4.273 4.340 -0.007 0.000 0.234 334 R C 2.162 178.484 176.300 0.036 0.000 1.134 334 R CA 2.075 58.215 56.100 0.067 0.000 0.952 334 R CB -0.488 29.877 30.300 0.107 0.000 0.850 334 R HN 0.566 nan 8.270 nan 0.000 0.433 335 E N 0.450 120.673 120.200 0.038 0.000 2.085 335 E HA -0.211 4.135 4.350 -0.007 0.000 0.194 335 E C 2.054 178.660 176.600 0.010 0.000 0.994 335 E CA 1.273 57.686 56.400 0.023 0.000 0.801 335 E CB -0.107 29.606 29.700 0.022 0.000 0.743 335 E HN 0.383 nan 8.360 nan 0.000 0.453 336 A N 1.204 124.029 122.820 0.009 0.000 1.902 336 A HA -0.118 4.198 4.320 -0.007 0.000 0.217 336 A C 2.340 179.915 177.584 -0.014 0.000 1.181 336 A CA 1.696 53.731 52.037 -0.003 0.000 0.623 336 A CB -0.549 18.450 19.000 -0.000 0.000 0.818 336 A HN 0.310 nan 8.150 nan 0.000 0.443 337 A N -0.166 122.643 122.820 -0.019 0.000 1.898 337 A HA 0.216 4.532 4.320 -0.007 0.000 0.216 337 A C 2.504 180.067 177.584 -0.034 0.000 1.181 337 A CA 1.901 53.914 52.037 -0.040 0.000 0.620 337 A CB -1.019 17.943 19.000 -0.064 0.000 0.819 337 A HN 1.049 nan 8.150 nan 0.000 0.442 338 A N -0.896 121.912 122.820 -0.020 0.000 1.908 338 A HA -0.123 4.193 4.320 -0.007 0.000 0.218 338 A C 2.269 179.845 177.584 -0.013 0.000 1.181 338 A CA 2.362 54.392 52.037 -0.012 0.000 0.627 338 A CB -1.227 17.775 19.000 0.002 0.000 0.818 338 A HN 0.425 nan 8.150 nan 0.000 0.445 339 T N -0.897 113.649 114.554 -0.013 0.000 2.904 339 T HA -0.055 4.290 4.350 -0.007 0.000 0.267 339 T C 1.831 176.518 174.700 -0.022 0.000 1.059 339 T CA 1.502 63.593 62.100 -0.014 0.000 1.137 339 T CB -0.097 68.764 68.868 -0.012 0.000 0.879 339 T HN 0.642 nan 8.240 nan 0.000 0.467 340 E N 1.025 121.209 120.200 -0.028 0.000 2.047 340 E HA -0.063 4.283 4.350 -0.007 0.000 0.191 340 E C 2.044 178.624 176.600 -0.035 0.000 0.987 340 E CA 0.788 57.167 56.400 -0.035 0.000 0.799 340 E CB -0.311 29.363 29.700 -0.043 0.000 0.752 340 E HN 0.224 nan 8.360 nan 0.000 0.449 341 I N 0.960 121.511 120.570 -0.033 0.000 2.194 341 I HA -0.283 3.882 4.170 -0.007 0.000 0.246 341 I C 2.541 178.645 176.117 -0.022 0.000 1.093 341 I CA 1.492 62.774 61.300 -0.029 0.000 1.355 341 I CB -0.920 37.063 38.000 -0.028 0.000 1.046 341 I HN 0.244 nan 8.210 nan 0.000 0.413 342 R N 0.812 121.301 120.500 -0.018 0.000 2.091 342 R HA -0.177 4.158 4.340 -0.007 0.000 0.238 342 R C 2.440 178.729 176.300 -0.019 0.000 1.136 342 R CA 1.465 57.556 56.100 -0.015 0.000 0.959 342 R CB -0.087 30.206 30.300 -0.012 0.000 0.856 342 R HN 0.294 nan 8.270 nan 0.000 0.437 343 R N -0.349 120.137 120.500 -0.024 0.000 2.092 343 R HA -0.045 4.291 4.340 -0.007 0.000 0.231 343 R C 2.335 178.617 176.300 -0.031 0.000 1.119 343 R CA 1.167 57.249 56.100 -0.030 0.000 0.970 343 R CB -0.285 29.993 30.300 -0.036 0.000 0.864 343 R HN 0.267 nan 8.270 nan 0.000 0.440 344 A N 1.469 124.271 122.820 -0.030 0.000 1.940 344 A HA -0.149 4.166 4.320 -0.007 0.000 0.219 344 A C 2.112 179.686 177.584 -0.016 0.000 1.176 344 A CA 1.301 53.323 52.037 -0.025 0.000 0.631 344 A CB -0.468 18.520 19.000 -0.020 0.000 0.814 344 A HN 0.199 nan 8.150 nan 0.000 0.446 345 I N -1.856 118.706 120.570 -0.013 0.000 2.277 345 I HA -0.131 4.035 4.170 -0.007 0.000 0.243 345 I C 2.522 178.633 176.117 -0.011 0.000 1.094 345 I CA 1.635 62.931 61.300 -0.008 0.000 1.393 345 I CB -1.104 36.893 38.000 -0.005 0.000 1.078 345 I HN 0.187 nan 8.210 nan 0.000 0.417 346 T N 0.561 115.106 114.554 -0.015 0.000 2.857 346 T HA 0.047 4.393 4.350 -0.007 0.000 0.266 346 T C 0.956 175.643 174.700 -0.021 0.000 1.048 346 T CA 1.258 63.348 62.100 -0.016 0.000 1.139 346 T CB -0.223 68.635 68.868 -0.017 0.000 0.874 346 T HN 0.545 nan 8.240 nan 0.000 0.455 347 G N -0.042 108.741 108.800 -0.028 0.000 2.828 347 G HA2 0.615 4.571 3.960 -0.007 0.000 0.244 347 G HA3 0.615 4.571 3.960 -0.007 0.000 0.244 347 G C -0.877 173.998 174.900 -0.042 0.000 1.365 347 G CA -0.834 44.244 45.100 -0.037 0.000 1.041 347 G HN 0.233 nan 8.290 nan 0.000 0.560 348 R N -1.003 119.462 120.500 -0.059 0.000 2.428 348 R HA 0.491 4.827 4.340 -0.007 0.000 0.294 348 R C -0.739 175.497 176.300 -0.106 0.000 1.000 348 R CA -0.375 55.680 56.100 -0.075 0.000 0.960 348 R CB 1.672 31.917 30.300 -0.091 0.000 1.076 348 R HN 0.249 nan 8.270 nan 0.000 0.475 349 I N 3.340 123.846 120.570 -0.106 0.000 2.339 349 I HA 0.237 4.402 4.170 -0.007 0.000 0.290 349 I C -1.522 174.361 176.117 -0.390 0.000 0.994 349 I CA -1.736 59.470 61.300 -0.157 0.000 1.191 349 I CB 0.988 38.987 38.000 -0.001 0.000 1.343 349 I HN 0.723 nan 8.210 nan 0.000 0.458 350 P HA 0.225 nan 4.420 nan 0.000 0.267 350 P C 0.923 178.045 177.300 -0.298 0.000 1.289 350 P CA 0.180 62.969 63.100 -0.517 0.000 0.866 350 P CB 0.535 31.770 31.700 -0.776 0.000 1.309 351 E N 0.169 120.219 120.200 -0.251 0.000 2.110 351 E HA -0.089 4.256 4.350 -0.007 0.000 0.193 351 E C 1.883 178.407 176.600 -0.126 0.000 0.988 351 E CA 1.381 57.679 56.400 -0.170 0.000 0.804 351 E CB -0.719 28.896 29.700 -0.142 0.000 0.745 351 E HN 0.114 nan 8.360 nan 0.000 0.458 352 S N 0.064 115.695 115.700 -0.115 0.000 2.522 352 S HA 0.062 4.527 4.470 -0.007 0.000 0.227 352 S C 0.534 175.086 174.600 -0.079 0.000 0.986 352 S CA 0.126 58.275 58.200 -0.084 0.000 0.929 352 S CB -0.081 63.078 63.200 -0.070 0.000 0.769 352 S HN 0.125 nan 8.310 nan 0.000 0.529 353 L N 1.724 122.890 121.223 -0.096 0.000 2.380 353 L HA 0.303 4.639 4.340 -0.007 0.000 0.273 353 L C 1.659 178.483 176.870 -0.076 0.000 1.138 353 L CA -0.568 54.222 54.840 -0.084 0.000 0.832 353 L CB 0.464 42.465 42.059 -0.097 0.000 1.124 353 L HN 0.005 nan 8.230 nan 0.000 0.454 354 R N 1.862 122.325 120.500 -0.061 0.000 2.075 354 R HA 0.012 4.347 4.340 -0.007 0.000 0.226 354 R C 0.045 176.312 176.300 -0.055 0.000 1.114 354 R CA 1.029 57.097 56.100 -0.053 0.000 0.972 354 R CB -0.031 30.244 30.300 -0.042 0.000 0.869 354 R HN 0.659 nan 8.270 nan 0.000 0.437 355 N N -0.363 118.301 118.700 -0.061 0.000 2.765 355 N HA 0.075 4.810 4.740 -0.007 0.000 0.277 355 N C -1.338 174.117 175.510 -0.091 0.000 1.750 355 N CA -0.211 52.800 53.050 -0.065 0.000 0.827 355 N CB 1.365 39.823 38.487 -0.049 0.000 1.200 355 N HN 0.051 nan 8.380 nan 0.000 0.494 356 C N 1.611 120.851 119.300 -0.100 0.000 2.394 356 C HA 0.322 4.778 4.460 -0.007 0.000 0.362 356 C C 1.776 176.679 174.990 -0.145 0.000 1.268 356 C CA -0.511 58.436 59.018 -0.118 0.000 1.828 356 C CB -0.862 26.810 27.740 -0.114 0.000 2.442 356 C HN 0.564 nan 8.230 nan 0.000 0.549 357 V N 4.075 123.854 119.914 -0.225 0.000 3.596 357 V HA 0.290 4.406 4.120 -0.007 0.000 0.289 357 V C 0.695 176.649 176.094 -0.233 0.000 1.336 357 V CA 0.803 62.908 62.300 -0.324 0.000 1.137 357 V CB -0.904 30.450 31.823 -0.781 0.000 0.966 357 V HN 0.950 nan 8.190 nan 0.000 0.428 358 N N -0.168 118.461 118.700 -0.119 0.000 2.703 358 N HA 0.224 4.960 4.740 -0.007 0.000 0.283 358 N C -0.492 175.052 175.510 0.056 0.000 1.851 358 N CA -0.465 52.565 53.050 -0.034 0.000 0.826 358 N CB 0.678 39.151 38.487 -0.024 0.000 1.239 358 N HN 0.162 nan 8.380 nan 0.000 0.495 359 K N 1.368 121.784 120.400 0.027 0.000 2.715 359 K HA 0.066 4.381 4.320 -0.007 0.000 0.248 359 K C 0.312 176.962 176.600 0.083 0.000 1.276 359 K CA 0.004 56.328 56.287 0.063 0.000 1.209 359 K CB -0.165 32.337 32.500 0.004 0.000 1.509 359 K HN 0.520 nan 8.250 nan 0.000 0.261 360 E N 0.811 121.078 120.200 0.111 0.000 3.385 360 E HA 0.058 4.404 4.350 -0.007 0.000 0.206 360 E C -0.634 176.054 176.600 0.146 0.000 0.997 360 E CA -0.580 55.883 56.400 0.104 0.000 1.278 360 E CB -0.101 29.634 29.700 0.058 0.000 1.165 360 E HN 0.227 nan 8.360 nan 0.000 0.452 361 F N 1.361 121.337 119.950 0.044 0.000 2.389 361 F HA 0.384 4.909 4.527 -0.003 0.000 0.337 361 F C 0.309 176.225 175.800 0.192 0.000 1.112 361 F CA -0.339 57.712 58.000 0.086 0.000 1.192 361 F CB 0.388 39.424 39.000 0.061 0.000 1.185 361 F HN 0.181 nan 8.300 nan 0.000 0.552 362 F N 0.000 119.733 119.950 -0.362 0.000 2.286 362 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 362 F CA 0.000 57.898 58.000 -0.171 0.000 1.383 362 F CB 0.000 39.056 39.000 0.094 0.000 1.145 362 F HN 0.000 nan 8.300 nan 0.000 0.574