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 2vx2_1_E DATA FIRST_RESID 46 DATA SEQUENCE RPTSARQLDG IRNIVLSNPK KRNTLSLAML KSLQSDILHD ADSNDLKVII DATA SEQUENCE ISAEGPVFSS GHDLKELTEE QGRDYHAEVF QTCSKVMMHI RNHPVPVIAM DATA SEQUENCE VNGLATAAGC QLVASCDIAV ASDKSSFATP GVNVGLFCST PGVALARAVP DATA SEQUENCE RKVALEMLFT GEPISAQEAL LHGLLSKVVP EAELQEETMR IARKIASLSR DATA SEQUENCE PVVSLGKATF YKQLPQDLGT AYYLTSQAMV DNLALRDGQE GITAFLQKRK DATA SEQUENCE PVWSH 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 46 R HA 0.000 nan 4.340 nan 0.000 0.208 46 R C 0.000 176.287 176.300 -0.022 0.000 0.893 46 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 46 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 47 P HA 0.058 nan 4.420 nan 0.000 0.217 47 P C 0.523 177.801 177.300 -0.036 0.000 1.151 47 P CA 2.052 65.136 63.100 -0.027 0.000 0.828 47 P CB -0.084 31.603 31.700 -0.021 0.000 0.788 48 T N -2.303 112.232 114.554 -0.033 0.000 2.895 48 T HA 0.581 4.931 4.350 0.000 0.000 0.283 48 T C -0.133 174.549 174.700 -0.031 0.000 1.014 48 T CA -0.728 61.350 62.100 -0.036 0.000 1.037 48 T CB 1.606 70.455 68.868 -0.031 0.000 1.006 48 T HN 0.056 nan 8.240 nan 0.000 0.468 49 S N 0.939 116.621 115.700 -0.030 0.000 2.473 49 S HA 0.777 5.247 4.470 0.000 0.000 0.307 49 S C -0.423 174.165 174.600 -0.021 0.000 1.094 49 S CA -0.956 57.228 58.200 -0.026 0.000 1.070 49 S CB 1.197 64.384 63.200 -0.023 0.000 1.019 49 S HN 1.306 nan 8.310 nan 0.000 0.480 50 A N 2.093 124.900 122.820 -0.022 0.000 2.342 50 A HA 0.978 5.298 4.320 0.000 0.000 0.323 50 A C 0.162 177.740 177.584 -0.010 0.000 1.125 50 A CA -0.886 51.143 52.037 -0.013 0.000 0.785 50 A CB 1.146 20.140 19.000 -0.009 0.000 1.221 50 A HN 1.562 nan 8.150 nan 0.000 0.463 51 R N 1.265 121.765 120.500 -0.001 0.000 2.575 51 R HA 0.776 5.116 4.340 0.000 0.000 0.293 51 R C -0.862 175.444 176.300 0.011 0.000 0.983 51 R CA -0.600 55.502 56.100 0.003 0.000 0.887 51 R CB 1.145 31.446 30.300 0.002 0.000 1.184 51 R HN 0.928 nan 8.270 nan 0.000 0.445 52 Q N 1.219 121.029 119.800 0.016 0.000 2.333 52 Q HA 0.793 5.133 4.340 0.000 0.000 0.268 52 Q C -1.556 174.454 176.000 0.016 0.000 1.007 52 Q CA -0.434 55.380 55.803 0.019 0.000 0.810 52 Q CB 1.775 30.531 28.738 0.031 0.000 1.264 52 Q HN 0.929 nan 8.270 nan 0.000 0.452 53 L N 1.799 123.030 121.223 0.012 0.000 2.436 53 L HA 0.534 4.874 4.340 0.000 0.000 0.268 53 L C -0.224 176.653 176.870 0.011 0.000 0.974 53 L CA -0.670 54.177 54.840 0.012 0.000 0.826 53 L CB 1.682 43.748 42.059 0.011 0.000 1.291 53 L HN 0.868 nan 8.230 nan 0.000 0.406 54 D N 2.387 122.794 120.400 0.011 0.000 2.800 54 D HA -0.090 4.550 4.640 0.000 0.000 0.232 54 D C 1.216 177.520 176.300 0.006 0.000 1.137 54 D CA 2.409 56.417 54.000 0.012 0.000 0.718 54 D CB -1.229 39.581 40.800 0.018 0.000 1.084 54 D HN 2.382 nan 8.370 nan 0.000 0.432 55 G N -0.863 107.935 108.800 -0.005 0.000 2.268 55 G HA2 -0.326 3.634 3.960 0.000 0.000 0.240 55 G HA3 -0.326 3.634 3.960 0.000 0.000 0.240 55 G C 0.347 175.242 174.900 -0.009 0.000 1.010 55 G CA 0.146 45.236 45.100 -0.018 0.000 0.618 55 G HN 0.513 nan 8.290 nan 0.000 0.516 56 I N 1.710 122.280 120.570 -0.000 0.000 2.304 56 I HA 0.404 4.574 4.170 0.000 0.000 0.291 56 I C 0.662 176.781 176.117 0.004 0.000 1.018 56 I CA -0.646 60.654 61.300 0.000 0.000 1.260 56 I CB 1.409 39.411 38.000 0.004 0.000 1.390 56 I HN 0.120 nan 8.210 nan 0.000 0.475 57 R N 5.549 126.050 120.500 0.001 0.000 2.229 57 R HA 0.263 4.603 4.340 0.000 0.000 0.328 57 R C -0.602 175.698 176.300 0.001 0.000 1.009 57 R CA -0.502 55.602 56.100 0.006 0.000 0.864 57 R CB 0.707 31.014 30.300 0.010 0.000 1.085 57 R HN 0.542 nan 8.270 nan 0.000 0.453 58 N N 5.809 124.513 118.700 0.006 0.000 2.501 58 N HA 0.225 4.965 4.740 0.000 0.000 0.245 58 N C -0.902 174.612 175.510 0.006 0.000 0.974 58 N CA -0.338 52.717 53.050 0.008 0.000 0.941 58 N CB 0.839 39.332 38.487 0.011 0.000 1.122 58 N HN 0.571 nan 8.380 nan 0.000 0.507 59 I N 3.172 123.746 120.570 0.006 0.000 2.304 59 I HA 0.216 4.387 4.170 0.000 0.000 0.291 59 I C -0.124 175.991 176.117 -0.002 0.000 1.018 59 I CA -0.816 60.484 61.300 0.000 0.000 1.260 59 I CB 1.226 39.226 38.000 -0.000 0.000 1.390 59 I HN 0.011 nan 8.210 nan 0.000 0.475 60 V N 7.286 127.191 119.914 -0.015 0.000 2.370 60 V HA 0.270 4.390 4.120 0.000 0.000 0.283 60 V C 0.046 176.105 176.094 -0.059 0.000 1.023 60 V CA -0.807 61.476 62.300 -0.028 0.000 0.857 60 V CB 1.356 33.168 31.823 -0.018 0.000 0.985 60 V HN 0.388 nan 8.190 nan 0.000 0.443 61 L N 4.283 125.442 121.223 -0.107 0.000 2.433 61 L HA 0.235 4.575 4.340 0.000 0.000 0.275 61 L C 1.023 177.829 176.870 -0.106 0.000 1.128 61 L CA 0.979 55.735 54.840 -0.140 0.000 0.875 61 L CB 0.729 42.627 42.059 -0.268 0.000 1.171 61 L HN 0.708 nan 8.230 nan 0.000 0.463 62 S N 1.989 117.644 115.700 -0.076 0.000 2.711 62 S HA 0.209 4.680 4.470 0.000 0.000 0.247 62 S C 0.490 175.061 174.600 -0.047 0.000 1.079 62 S CA -0.279 57.889 58.200 -0.053 0.000 1.050 62 S CB -0.372 62.805 63.200 -0.039 0.000 0.885 62 S HN 0.595 nan 8.310 nan 0.000 0.498 63 N N 2.513 121.179 118.700 -0.056 0.000 2.696 63 N HA 0.277 5.017 4.740 0.000 0.000 0.308 63 N C -1.969 173.515 175.510 -0.043 0.000 1.915 63 N CA -2.074 50.951 53.050 -0.043 0.000 0.906 63 N CB 0.808 39.272 38.487 -0.038 0.000 1.284 63 N HN 0.083 nan 8.380 nan 0.000 0.488 64 P HA -0.145 nan 4.420 nan 0.000 0.218 64 P C 0.795 178.079 177.300 -0.027 0.000 1.149 64 P CA 1.107 64.185 63.100 -0.037 0.000 0.817 64 P CB 0.530 32.212 31.700 -0.031 0.000 0.785 65 K N 0.150 120.537 120.400 -0.022 0.000 2.147 65 K HA -0.069 4.251 4.320 0.000 0.000 0.205 65 K C 1.727 178.318 176.600 -0.015 0.000 1.049 65 K CA 1.105 57.382 56.287 -0.016 0.000 0.936 65 K CB -0.181 32.311 32.500 -0.013 0.000 0.722 65 K HN -0.006 nan 8.250 nan 0.000 0.446 66 K N 0.540 120.929 120.400 -0.018 0.000 2.493 66 K HA 0.201 4.521 4.320 0.000 0.000 0.207 66 K C -0.249 176.339 176.600 -0.020 0.000 1.033 66 K CA -0.147 56.132 56.287 -0.015 0.000 1.161 66 K CB -0.069 32.425 32.500 -0.011 0.000 0.873 66 K HN 0.278 nan 8.250 nan 0.000 0.491 67 R N 0.589 121.073 120.500 -0.027 0.000 3.770 67 R HA -0.184 4.156 4.340 0.000 0.000 0.305 67 R C -0.508 175.759 176.300 -0.055 0.000 1.184 67 R CA 0.592 56.672 56.100 -0.033 0.000 0.823 67 R CB -2.164 28.123 30.300 -0.021 0.000 1.285 67 R HN 0.413 nan 8.270 nan 0.000 0.499 68 N N -0.790 117.869 118.700 -0.068 0.000 2.725 68 N HA -0.165 4.575 4.740 0.000 0.000 0.249 68 N C -0.037 175.418 175.510 -0.091 0.000 1.103 68 N CA 1.912 54.899 53.050 -0.105 0.000 0.707 68 N CB -0.915 37.464 38.487 -0.181 0.000 1.043 68 N HN 0.472 nan 8.380 nan 0.000 0.553 69 T N 0.364 114.889 114.554 -0.048 0.000 2.934 69 T HA 0.147 4.497 4.350 0.000 0.000 0.306 69 T C 1.130 175.824 174.700 -0.009 0.000 1.042 69 T CA -0.067 62.020 62.100 -0.022 0.000 1.145 69 T CB 0.255 69.123 68.868 0.001 0.000 0.982 69 T HN 0.195 nan 8.240 nan 0.000 0.544 70 L N 5.701 126.931 121.223 0.012 0.000 2.583 70 L HA 0.211 4.551 4.340 0.000 0.000 0.239 70 L C 1.235 178.194 176.870 0.148 0.000 1.347 70 L CA -0.658 54.218 54.840 0.060 0.000 1.246 70 L CB -0.525 41.553 42.059 0.031 0.000 1.496 70 L HN 0.708 nan 8.230 nan 0.000 0.413 71 S N -0.730 115.011 115.700 0.069 0.000 2.580 71 S HA 0.021 4.491 4.470 0.000 0.000 0.266 71 S C 1.173 175.781 174.600 0.013 0.000 1.354 71 S CA -0.708 57.519 58.200 0.044 0.000 1.008 71 S CB 1.233 64.456 63.200 0.037 0.000 0.898 71 S HN 0.370 nan 8.310 nan 0.000 0.555 72 L N 1.678 122.886 121.223 -0.025 0.000 2.081 72 L HA -0.091 4.249 4.340 0.000 0.000 0.212 72 L C 2.590 179.455 176.870 -0.008 0.000 1.080 72 L CA 2.473 57.279 54.840 -0.058 0.000 0.754 72 L CB -1.498 40.509 42.059 -0.086 0.000 0.893 72 L HN 0.954 nan 8.230 nan 0.000 0.433 73 A N -1.390 121.441 122.820 0.018 0.000 1.929 73 A HA -0.218 4.102 4.320 0.000 0.000 0.216 73 A C 2.282 179.870 177.584 0.007 0.000 1.176 73 A CA 1.818 53.865 52.037 0.016 0.000 0.628 73 A CB -0.604 18.409 19.000 0.021 0.000 0.816 73 A HN 0.523 nan 8.150 nan 0.000 0.444 74 M N -0.167 119.437 119.600 0.006 0.000 2.117 74 M HA -0.018 4.462 4.480 0.000 0.000 0.262 74 M C 1.773 178.076 176.300 0.004 0.000 1.065 74 M CA 1.564 56.863 55.300 -0.003 0.000 1.114 74 M CB -0.598 31.997 32.600 -0.009 0.000 1.361 74 M HN 0.340 nan 8.290 nan 0.000 0.408 75 L N -0.504 120.728 121.223 0.015 0.000 2.027 75 L HA -0.215 4.125 4.340 0.000 0.000 0.206 75 L C 2.346 179.233 176.870 0.027 0.000 1.074 75 L CA 1.470 56.326 54.840 0.027 0.000 0.745 75 L CB -0.664 41.413 42.059 0.030 0.000 0.898 75 L HN 0.266 nan 8.230 nan 0.000 0.433 76 K N -0.862 119.547 120.400 0.016 0.000 2.148 76 K HA -0.141 4.179 4.320 0.000 0.000 0.204 76 K C 2.396 179.006 176.600 0.016 0.000 1.050 76 K CA 1.308 57.607 56.287 0.019 0.000 0.942 76 K CB -0.152 32.355 32.500 0.012 0.000 0.724 76 K HN 0.098 nan 8.250 nan 0.000 0.446 77 S N 1.085 116.790 115.700 0.008 0.000 2.348 77 S HA -0.123 4.347 4.470 0.000 0.000 0.221 77 S C 1.877 176.480 174.600 0.004 0.000 1.033 77 S CA 0.943 59.143 58.200 -0.000 0.000 1.010 77 S CB -0.207 62.987 63.200 -0.009 0.000 0.891 77 S HN 0.221 nan 8.310 nan 0.000 0.442 78 L N 2.035 123.263 121.223 0.009 0.000 2.042 78 L HA -0.094 4.246 4.340 0.000 0.000 0.210 78 L C 2.496 179.388 176.870 0.036 0.000 1.076 78 L CA 2.401 57.250 54.840 0.016 0.000 0.749 78 L CB -1.086 40.983 42.059 0.016 0.000 0.893 78 L HN 0.493 nan 8.230 nan 0.000 0.432 79 Q N -1.464 118.366 119.800 0.050 0.000 2.050 79 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 79 Q C 2.380 178.398 176.000 0.031 0.000 0.980 79 Q CA 2.110 57.954 55.803 0.068 0.000 0.840 79 Q CB -0.250 28.542 28.738 0.090 0.000 0.898 79 Q HN 0.592 nan 8.270 nan 0.000 0.424 80 S N 0.188 115.903 115.700 0.026 0.000 2.353 80 S HA -0.192 4.278 4.470 0.000 0.000 0.222 80 S C 1.407 176.035 174.600 0.046 0.000 1.035 80 S CA 1.714 59.929 58.200 0.025 0.000 1.025 80 S CB -0.489 62.717 63.200 0.011 0.000 0.902 80 S HN 0.484 nan 8.310 nan 0.000 0.440 81 D N 1.060 121.478 120.400 0.030 0.000 2.104 81 D HA -0.069 4.571 4.640 0.000 0.000 0.194 81 D C 1.857 178.201 176.300 0.073 0.000 0.994 81 D CA 1.225 55.248 54.000 0.039 0.000 0.830 81 D CB -0.450 40.356 40.800 0.011 0.000 0.959 81 D HN 0.463 nan 8.370 nan 0.000 0.452 82 I N 0.195 120.802 120.570 0.062 0.000 2.286 82 I HA -0.217 3.953 4.170 0.000 0.000 0.248 82 I C 2.135 178.365 176.117 0.187 0.000 1.115 82 I CA 0.811 62.162 61.300 0.085 0.000 1.392 82 I CB 0.008 38.056 38.000 0.080 0.000 1.065 82 I HN 0.003 nan 8.210 nan 0.000 0.418 83 L N -0.978 120.296 121.223 0.086 0.000 2.446 83 L HA -0.001 4.339 4.340 0.000 0.000 0.219 83 L C 0.806 177.696 176.870 0.033 0.000 1.116 83 L CA -0.151 54.695 54.840 0.010 0.000 0.844 83 L CB -0.542 41.440 42.059 -0.129 0.000 0.970 83 L HN 0.222 nan 8.230 nan 0.000 0.457 84 H N 1.178 120.251 119.070 0.005 0.000 3.107 84 H HA -0.053 4.503 4.556 0.000 0.000 0.301 84 H C 0.062 175.396 175.328 0.010 0.000 0.981 84 H CA 0.376 56.424 56.048 0.000 0.000 1.443 84 H CB 0.101 29.864 29.762 0.003 0.000 1.479 84 H HN 0.089 nan 8.280 nan 0.000 0.564 85 D N 2.112 122.160 120.400 -0.586 0.000 2.911 85 D HA -0.236 4.404 4.640 0.000 0.000 0.227 85 D C 1.053 177.258 176.300 -0.157 0.000 1.164 85 D CA 0.971 54.733 54.000 -0.398 0.000 0.782 85 D CB -1.049 39.511 40.800 -0.400 0.000 1.094 85 D HN 0.745 nan 8.370 nan 0.000 0.425 86 A N -0.210 122.537 122.820 -0.121 0.000 2.070 86 A HA -0.163 4.157 4.320 0.000 0.000 0.220 86 A C 1.668 179.196 177.584 -0.093 0.000 1.159 86 A CA 1.471 53.460 52.037 -0.080 0.000 0.656 86 A CB 0.135 19.003 19.000 -0.219 0.000 0.800 86 A HN 0.307 nan 8.150 nan 0.000 0.453 87 D N -0.648 119.693 120.400 -0.098 0.000 2.363 87 D HA 0.115 4.755 4.640 0.000 0.000 0.214 87 D C 0.294 176.563 176.300 -0.051 0.000 1.093 87 D CA 0.158 54.114 54.000 -0.072 0.000 0.837 87 D CB 0.191 40.948 40.800 -0.072 0.000 0.948 87 D HN 0.258 nan 8.370 nan 0.000 0.507 88 S N 1.083 116.750 115.700 -0.056 0.000 2.537 88 S HA 0.002 4.472 4.470 0.000 0.000 0.286 88 S C 1.382 175.961 174.600 -0.034 0.000 1.299 88 S CA -0.407 57.766 58.200 -0.044 0.000 1.067 88 S CB 0.490 63.659 63.200 -0.051 0.000 0.864 88 S HN 0.034 nan 8.310 nan 0.000 0.494 89 N N 4.036 122.718 118.700 -0.030 0.000 2.443 89 N HA -0.093 4.647 4.740 0.000 0.000 0.184 89 N C 0.783 176.239 175.510 -0.090 0.000 1.037 89 N CA 0.774 53.794 53.050 -0.050 0.000 0.896 89 N CB -0.260 38.218 38.487 -0.015 0.000 0.959 89 N HN 0.643 nan 8.380 nan 0.000 0.442 90 D N 0.744 121.112 120.400 -0.055 0.000 2.123 90 D HA -0.103 4.537 4.640 0.000 0.000 0.196 90 D C 0.804 177.072 176.300 -0.053 0.000 0.992 90 D CA 0.504 54.474 54.000 -0.050 0.000 0.833 90 D CB -0.185 40.603 40.800 -0.019 0.000 0.954 90 D HN 0.195 nan 8.370 nan 0.000 0.455 91 L N 1.032 122.234 121.223 -0.035 0.000 2.313 91 L HA 0.126 4.466 4.340 0.000 0.000 0.282 91 L C 0.825 177.679 176.870 -0.028 0.000 1.092 91 L CA 0.204 55.036 54.840 -0.014 0.000 0.831 91 L CB 0.716 42.789 42.059 0.022 0.000 1.159 91 L HN -0.289 nan 8.230 nan 0.000 0.442 92 K N 4.043 124.424 120.400 -0.032 0.000 2.387 92 K HA 0.357 4.677 4.320 0.000 0.000 0.197 92 K C -0.532 176.057 176.600 -0.017 0.000 1.127 92 K CA 0.310 56.573 56.287 -0.040 0.000 0.950 92 K CB 0.931 33.396 32.500 -0.058 0.000 1.017 92 K HN 0.422 nan 8.250 nan 0.000 0.519 93 V N 1.346 121.250 119.914 -0.016 0.000 3.120 93 V HA 0.458 4.578 4.120 0.000 0.000 0.303 93 V C -1.778 174.296 176.094 -0.034 0.000 1.238 93 V CA -0.971 61.315 62.300 -0.023 0.000 1.008 93 V CB 2.450 34.261 31.823 -0.020 0.000 1.064 93 V HN 0.027 nan 8.190 nan 0.000 0.434 94 I N 5.612 126.144 120.570 -0.063 0.000 2.441 94 I HA 0.552 4.722 4.170 0.000 0.000 0.295 94 I C -0.766 175.328 176.117 -0.039 0.000 0.994 94 I CA -0.633 60.626 61.300 -0.069 0.000 1.144 94 I CB 1.948 39.860 38.000 -0.148 0.000 1.314 94 I HN 0.406 nan 8.210 nan 0.000 0.445 95 I N 6.573 127.135 120.570 -0.014 0.000 2.406 95 I HA 0.420 4.590 4.170 0.000 0.000 0.290 95 I C -0.501 175.635 176.117 0.031 0.000 0.999 95 I CA -0.484 60.823 61.300 0.011 0.000 1.124 95 I CB 1.940 39.951 38.000 0.018 0.000 1.289 95 I HN 0.351 nan 8.210 nan 0.000 0.441 96 I N 6.066 126.675 120.570 0.066 0.000 2.312 96 I HA 0.305 4.475 4.170 0.000 0.000 0.290 96 I C 0.321 176.561 176.117 0.204 0.000 1.008 96 I CA 0.091 61.458 61.300 0.110 0.000 1.226 96 I CB 1.231 39.315 38.000 0.139 0.000 1.371 96 I HN 0.668 nan 8.210 nan 0.000 0.468 97 S N 5.031 120.821 115.700 0.149 0.000 2.810 97 S HA 0.961 5.431 4.470 0.000 0.000 0.315 97 S C -0.638 173.987 174.600 0.041 0.000 1.138 97 S CA -0.827 57.491 58.200 0.196 0.000 0.889 97 S CB 2.331 65.603 63.200 0.121 0.000 1.236 97 S HN 0.664 nan 8.310 nan 0.000 0.548 98 A N -0.147 122.694 122.820 0.034 0.000 2.515 98 A HA 0.727 5.047 4.320 0.000 0.000 0.298 98 A C -0.936 176.629 177.584 -0.031 0.000 1.059 98 A CA -0.653 51.322 52.037 -0.104 0.000 0.698 98 A CB 1.313 20.155 19.000 -0.263 0.000 1.289 98 A HN 0.819 nan 8.150 nan 0.000 0.404 99 E N 0.586 120.753 120.200 -0.055 0.000 2.259 99 E HA 0.474 4.824 4.350 0.000 0.000 0.281 99 E C 0.721 177.305 176.600 -0.026 0.000 1.027 99 E CA 1.152 57.535 56.400 -0.030 0.000 0.838 99 E CB 0.919 30.599 29.700 -0.034 0.000 1.066 99 E HN 1.655 nan 8.360 nan 0.000 0.401 100 G N 4.671 113.465 108.800 -0.009 0.000 2.660 100 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 100 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 100 G C -2.039 172.862 174.900 0.002 0.000 1.345 100 G CA -0.233 44.863 45.100 -0.007 0.000 0.877 100 G HN 0.578 nan 8.290 nan 0.000 0.549 101 P HA 0.363 nan 4.420 nan 0.000 0.267 101 P C 0.037 177.336 177.300 -0.001 0.000 1.289 101 P CA 0.307 63.406 63.100 -0.001 0.000 0.866 101 P CB 0.627 32.322 31.700 -0.008 0.000 1.309 102 V N 1.341 121.256 119.914 0.001 0.000 2.448 102 V HA 0.187 4.307 4.120 0.000 0.000 0.295 102 V C 1.105 177.219 176.094 0.033 0.000 1.025 102 V CA -0.588 61.718 62.300 0.010 0.000 0.859 102 V CB 1.473 33.290 31.823 -0.011 0.000 0.988 102 V HN -0.095 nan 8.190 nan 0.000 0.431 103 F N 3.627 123.541 119.950 -0.061 0.000 2.113 103 F HA 0.108 4.635 4.527 0.000 0.000 0.297 103 F C 1.148 176.932 175.800 -0.027 0.000 1.103 103 F CA 1.719 59.695 58.000 -0.039 0.000 1.248 103 F CB 0.437 39.413 39.000 -0.039 0.000 0.999 103 F HN 0.545 nan 8.300 nan 0.000 0.475 104 S N -1.442 114.252 115.700 -0.011 0.000 2.583 104 S HA 0.263 4.733 4.470 0.000 0.000 0.294 104 S C 0.240 174.846 174.600 0.010 0.000 1.121 104 S CA -0.193 57.958 58.200 -0.082 0.000 0.910 104 S CB 0.687 63.794 63.200 -0.155 0.000 1.102 104 S HN 0.327 nan 8.310 nan 0.000 0.451 105 S N 2.587 118.275 115.700 -0.019 0.000 2.558 105 S HA 0.562 5.032 4.470 0.000 0.000 0.217 105 S C 1.295 175.884 174.600 -0.019 0.000 0.975 105 S CA 0.629 58.824 58.200 -0.009 0.000 0.912 105 S CB -0.371 62.824 63.200 -0.009 0.000 0.776 105 S HN 2.141 nan 8.310 nan 0.000 0.526 106 G N 1.072 109.843 108.800 -0.049 0.000 2.447 106 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 106 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 106 G C -0.905 173.935 174.900 -0.099 0.000 1.261 106 G CA -0.694 44.329 45.100 -0.129 0.000 1.000 106 G HN 0.431 nan 8.290 nan 0.000 0.515 107 H N 0.660 119.749 119.070 0.032 0.000 2.836 107 H HA 0.326 4.882 4.556 0.000 0.000 0.368 107 H C 0.210 175.539 175.328 0.001 0.000 1.164 107 H CA 0.710 56.756 56.048 -0.002 0.000 1.425 107 H CB 0.718 30.465 29.762 -0.024 0.000 1.414 107 H HN 0.541 nan 8.280 nan 0.000 0.614 108 D N 2.126 122.608 120.400 0.137 0.000 2.336 108 D HA 0.022 4.662 4.640 0.000 0.000 0.249 108 D C 1.104 177.447 176.300 0.071 0.000 1.213 108 D CA -0.203 53.843 54.000 0.077 0.000 0.870 108 D CB 0.285 41.120 40.800 0.058 0.000 1.076 108 D HN 0.403 nan 8.370 nan 0.000 0.483 109 L N 3.397 124.660 121.223 0.066 0.000 2.275 109 L HA -0.114 4.226 4.340 0.000 0.000 0.215 109 L C 2.104 179.004 176.870 0.051 0.000 1.119 109 L CA 0.770 55.646 54.840 0.059 0.000 0.790 109 L CB -0.165 41.925 42.059 0.053 0.000 0.919 109 L HN 0.348 nan 8.230 nan 0.000 0.443 110 K N 0.243 120.672 120.400 0.048 0.000 2.283 110 K HA -0.139 4.181 4.320 0.000 0.000 0.202 110 K C 1.580 178.218 176.600 0.064 0.000 1.048 110 K CA 0.874 57.188 56.287 0.045 0.000 0.948 110 K CB -0.009 32.509 32.500 0.030 0.000 0.742 110 K HN 0.401 nan 8.250 nan 0.000 0.458 111 E N 0.377 120.632 120.200 0.092 0.000 2.482 111 E HA -0.034 4.316 4.350 0.000 0.000 0.196 111 E C 0.937 177.679 176.600 0.236 0.000 1.047 111 E CA 0.485 56.996 56.400 0.185 0.000 0.869 111 E CB 0.217 30.062 29.700 0.240 0.000 0.836 111 E HN 0.282 nan 8.360 nan 0.000 0.520 112 L N 0.689 121.981 121.223 0.114 0.000 2.906 112 L HA 0.122 4.462 4.340 0.000 0.000 0.255 112 L C 0.882 177.746 176.870 -0.010 0.000 1.166 112 L CA -0.304 54.513 54.840 -0.039 0.000 0.977 112 L CB 0.365 42.368 42.059 -0.094 0.000 1.313 112 L HN 0.018 nan 8.230 nan 0.000 0.549 113 T N -3.517 111.120 114.554 0.138 0.000 2.855 113 T HA -0.049 4.301 4.350 0.000 0.000 0.314 113 T C 1.069 175.937 174.700 0.281 0.000 1.077 113 T CA -0.224 61.964 62.100 0.147 0.000 1.095 113 T CB 1.515 70.439 68.868 0.094 0.000 0.987 113 T HN 0.220 nan 8.240 nan 0.000 0.546 114 E N 1.069 121.386 120.200 0.195 0.000 2.150 114 E HA -0.157 4.193 4.350 0.000 0.000 0.193 114 E C 2.484 179.143 176.600 0.100 0.000 0.985 114 E CA 1.342 57.859 56.400 0.196 0.000 0.814 114 E CB -0.440 29.329 29.700 0.116 0.000 0.752 114 E HN 0.942 nan 8.360 nan 0.000 0.466 115 E N 0.970 121.211 120.200 0.068 0.000 2.204 115 E HA -0.207 4.143 4.350 0.000 0.000 0.195 115 E C 1.801 178.387 176.600 -0.023 0.000 0.990 115 E CA 1.211 57.620 56.400 0.016 0.000 0.821 115 E CB -0.578 29.127 29.700 0.009 0.000 0.750 115 E HN 0.267 nan 8.360 nan 0.000 0.477 116 Q N -0.987 118.810 119.800 -0.004 0.000 2.297 116 Q HA 0.204 4.544 4.340 0.000 0.000 0.204 116 Q C 1.256 177.164 176.000 -0.154 0.000 0.962 116 Q CA 0.771 56.523 55.803 -0.086 0.000 0.879 116 Q CB 0.128 28.881 28.738 0.026 0.000 0.947 116 Q HN 0.786 nan 8.270 nan 0.000 0.462 117 G N 1.551 110.216 108.800 -0.224 0.000 2.733 117 G HA2 -0.297 3.663 3.960 0.000 0.000 0.686 117 G HA3 -0.297 3.663 3.960 0.000 0.000 0.686 117 G C 0.318 174.880 174.900 -0.563 0.000 1.373 117 G CA -0.014 44.923 45.100 -0.271 0.000 0.838 117 G HN 0.374 nan 8.290 nan 0.000 0.588 118 R N -0.171 120.147 120.500 -0.303 0.000 2.193 118 R HA 0.043 4.383 4.340 0.000 0.000 0.213 118 R C 1.366 177.627 176.300 -0.064 0.000 1.055 118 R CA 1.580 57.566 56.100 -0.189 0.000 0.995 118 R CB -0.106 30.210 30.300 0.026 0.000 0.893 118 R HN 0.466 nan 8.270 nan 0.000 0.459 119 D N 0.787 121.157 120.400 -0.051 0.000 2.123 119 D HA -0.202 4.438 4.640 0.000 0.000 0.196 119 D C 1.528 177.831 176.300 0.005 0.000 0.992 119 D CA 1.260 55.257 54.000 -0.004 0.000 0.833 119 D CB -0.314 40.492 40.800 0.009 0.000 0.954 119 D HN 0.268 nan 8.370 nan 0.000 0.455 120 Y N 0.943 121.164 120.300 -0.132 0.000 2.263 120 Y HA -0.139 4.411 4.550 0.000 0.000 0.292 120 Y C 2.279 178.158 175.900 -0.035 0.000 1.130 120 Y CA 1.503 59.544 58.100 -0.098 0.000 1.179 120 Y CB -0.258 38.136 38.460 -0.110 0.000 0.998 120 Y HN 0.189 nan 8.280 nan 0.000 0.532 121 H N -1.555 117.516 119.070 0.001 0.000 2.321 121 H HA -0.122 4.435 4.556 0.000 0.000 0.300 121 H C 2.311 177.591 175.328 -0.080 0.000 1.087 121 H CA 0.653 56.670 56.048 -0.051 0.000 1.319 121 H CB -0.091 29.754 29.762 0.137 0.000 1.379 121 H HN 0.412 nan 8.280 nan 0.000 0.501 122 A N 1.057 123.957 122.820 0.133 0.000 1.902 122 A HA -0.229 4.091 4.320 0.000 0.000 0.217 122 A C 2.175 179.742 177.584 -0.028 0.000 1.181 122 A CA 1.774 53.875 52.037 0.108 0.000 0.623 122 A CB -0.426 18.619 19.000 0.074 0.000 0.818 122 A HN 0.505 nan 8.150 nan 0.000 0.443 123 E N -0.264 119.843 120.200 -0.156 0.000 2.110 123 E HA -0.127 4.223 4.350 0.000 0.000 0.193 123 E C 1.906 178.303 176.600 -0.337 0.000 0.988 123 E CA 1.310 57.569 56.400 -0.237 0.000 0.804 123 E CB -0.110 29.399 29.700 -0.318 0.000 0.745 123 E HN 0.353 nan 8.360 nan 0.000 0.458 124 V N 0.528 120.119 119.914 -0.537 0.000 2.287 124 V HA -0.254 3.866 4.120 0.000 0.000 0.248 124 V C 1.981 177.729 176.094 -0.577 0.000 1.053 124 V CA 1.753 63.645 62.300 -0.681 0.000 1.027 124 V CB -0.553 30.677 31.823 -0.990 0.000 0.646 124 V HN 0.265 nan 8.190 nan 0.000 0.447 125 F N 0.006 119.837 119.950 -0.199 0.000 2.187 125 F HA -0.064 4.463 4.527 0.000 0.000 0.295 125 F C 2.584 178.355 175.800 -0.048 0.000 1.091 125 F CA 1.169 59.106 58.000 -0.106 0.000 1.308 125 F CB -0.832 38.136 39.000 -0.054 0.000 1.030 125 F HN 0.090 nan 8.300 nan 0.000 0.487 126 Q N -0.347 119.507 119.800 0.091 0.000 2.084 126 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 126 Q C 2.117 178.123 176.000 0.010 0.000 0.978 126 Q CA 2.190 58.019 55.803 0.043 0.000 0.844 126 Q CB -0.417 28.331 28.738 0.016 0.000 0.898 126 Q HN 0.319 nan 8.270 nan 0.000 0.426 127 T N -0.238 114.298 114.554 -0.030 0.000 2.821 127 T HA -0.178 4.172 4.350 0.000 0.000 0.267 127 T C 1.877 176.590 174.700 0.023 0.000 1.046 127 T CA 1.042 63.132 62.100 -0.018 0.000 1.139 127 T CB -0.471 68.363 68.868 -0.056 0.000 0.871 127 T HN 0.427 nan 8.240 nan 0.000 0.454 128 C N 1.371 120.701 119.300 0.051 0.000 2.432 128 C HA -0.080 4.380 4.460 0.000 0.000 0.277 128 C C 3.086 178.134 174.990 0.097 0.000 1.249 128 C CA 1.251 60.346 59.018 0.129 0.000 1.725 128 C CB -1.310 26.602 27.740 0.287 0.000 2.028 128 C HN 0.523 nan 8.230 nan 0.000 0.477 129 S N 0.223 115.976 115.700 0.089 0.000 2.374 129 S HA -0.213 4.257 4.470 0.000 0.000 0.227 129 S C 1.848 176.434 174.600 -0.022 0.000 1.037 129 S CA 1.737 59.962 58.200 0.042 0.000 1.024 129 S CB -0.341 62.885 63.200 0.042 0.000 0.861 129 S HN 0.681 nan 8.310 nan 0.000 0.456 130 K N 0.522 120.895 120.400 -0.045 0.000 2.097 130 K HA -0.022 4.298 4.320 0.000 0.000 0.206 130 K C 2.031 178.503 176.600 -0.213 0.000 1.049 130 K CA 1.036 57.222 56.287 -0.168 0.000 0.933 130 K CB -0.295 32.133 32.500 -0.119 0.000 0.717 130 K HN 0.146 nan 8.250 nan 0.000 0.442 131 V N 1.315 121.225 119.914 -0.006 0.000 2.343 131 V HA -0.278 3.842 4.120 0.000 0.000 0.247 131 V C 2.266 178.398 176.094 0.062 0.000 1.051 131 V CA 1.472 63.834 62.300 0.103 0.000 1.036 131 V CB -0.335 31.554 31.823 0.111 0.000 0.654 131 V HN 0.353 nan 8.190 nan 0.000 0.451 132 M N -1.629 117.984 119.600 0.021 0.000 2.132 132 M HA -0.131 4.349 4.480 0.000 0.000 0.263 132 M C 2.161 178.446 176.300 -0.025 0.000 1.065 132 M CA 1.771 57.079 55.300 0.014 0.000 1.122 132 M CB -1.202 31.406 32.600 0.014 0.000 1.365 132 M HN 0.305 nan 8.290 nan 0.000 0.411 133 M N -0.565 118.987 119.600 -0.079 0.000 2.149 133 M HA -0.164 4.316 4.480 0.000 0.000 0.261 133 M C 2.013 178.263 176.300 -0.084 0.000 1.064 133 M CA 1.848 57.073 55.300 -0.124 0.000 1.102 133 M CB -0.771 31.704 32.600 -0.208 0.000 1.369 133 M HN 0.348 nan 8.290 nan 0.000 0.408 134 H N -1.524 117.561 119.070 0.025 0.000 2.423 134 H HA 0.001 4.557 4.556 0.000 0.000 0.297 134 H C 2.001 177.399 175.328 0.117 0.000 1.075 134 H CA 1.254 57.339 56.048 0.062 0.000 1.342 134 H CB 0.053 29.865 29.762 0.084 0.000 1.395 134 H HN 0.317 nan 8.280 nan 0.000 0.530 135 I N 0.304 120.985 120.570 0.185 0.000 2.202 135 I HA -0.243 3.927 4.170 0.000 0.000 0.242 135 I C 2.633 178.791 176.117 0.069 0.000 1.091 135 I CA 1.094 62.463 61.300 0.114 0.000 1.368 135 I CB -0.079 37.953 38.000 0.055 0.000 1.058 135 I HN 0.142 nan 8.210 nan 0.000 0.410 136 R N 1.475 121.957 120.500 -0.029 0.000 2.081 136 R HA -0.131 4.209 4.340 0.000 0.000 0.235 136 R C 1.630 177.850 176.300 -0.133 0.000 1.131 136 R CA 1.755 57.730 56.100 -0.208 0.000 0.960 136 R CB -0.231 29.899 30.300 -0.284 0.000 0.856 136 R HN 0.284 nan 8.270 nan 0.000 0.436 137 N N 0.102 118.794 118.700 -0.013 0.000 2.280 137 N HA -0.064 4.676 4.740 0.000 0.000 0.192 137 N C -0.559 175.000 175.510 0.081 0.000 1.109 137 N CA 0.088 53.157 53.050 0.031 0.000 0.855 137 N CB -0.079 38.423 38.487 0.025 0.000 0.974 137 N HN 0.305 nan 8.380 nan 0.000 0.482 138 H N 1.912 121.008 119.070 0.044 0.000 3.001 138 H HA 0.008 4.564 4.556 0.000 0.000 0.334 138 H C -1.256 174.097 175.328 0.042 0.000 1.034 138 H CA -0.653 55.422 56.048 0.045 0.000 1.420 138 H CB 1.451 31.238 29.762 0.041 0.000 1.405 138 H HN -0.021 nan 8.280 nan 0.000 0.593 139 P HA -0.156 nan 4.420 nan 0.000 0.218 139 P C 0.207 177.586 177.300 0.132 0.000 1.146 139 P CA 1.162 64.277 63.100 0.025 0.000 0.813 139 P CB 0.168 31.831 31.700 -0.061 0.000 0.778 140 V N -6.887 113.206 119.914 0.299 0.000 2.960 140 V HA 0.702 4.823 4.120 0.000 0.000 0.315 140 V C -3.002 173.160 176.094 0.114 0.000 1.087 140 V CA -3.227 59.176 62.300 0.171 0.000 0.982 140 V CB 1.703 33.603 31.823 0.128 0.000 1.039 140 V HN -0.325 nan 8.190 nan 0.000 0.437 141 P HA 0.408 nan 4.420 nan 0.000 0.275 141 P C -1.001 176.281 177.300 -0.031 0.000 1.228 141 P CA -0.124 62.984 63.100 0.013 0.000 0.786 141 P CB 1.004 32.697 31.700 -0.011 0.000 0.927 142 V N 4.300 124.198 119.914 -0.027 0.000 2.444 142 V HA 0.394 4.514 4.120 0.000 0.000 0.294 142 V C 0.147 176.230 176.094 -0.018 0.000 1.022 142 V CA -0.415 61.856 62.300 -0.049 0.000 0.850 142 V CB 1.270 33.048 31.823 -0.074 0.000 0.992 142 V HN 0.376 nan 8.190 nan 0.000 0.426 143 I N 3.688 124.248 120.570 -0.016 0.000 2.412 143 I HA 0.741 4.911 4.170 0.000 0.000 0.296 143 I C 0.510 176.633 176.117 0.010 0.000 0.987 143 I CA -0.478 60.816 61.300 -0.009 0.000 1.180 143 I CB 1.859 39.852 38.000 -0.011 0.000 1.340 143 I HN 0.678 nan 8.210 nan 0.000 0.455 144 A N 7.497 130.316 122.820 -0.001 0.000 2.290 144 A HA 0.730 5.050 4.320 0.000 0.000 0.310 144 A C -0.493 177.082 177.584 -0.014 0.000 1.202 144 A CA -0.523 51.517 52.037 0.007 0.000 0.837 144 A CB 0.981 19.942 19.000 -0.065 0.000 1.139 144 A HN 0.808 nan 8.150 nan 0.000 0.509 145 M N 4.176 123.801 119.600 0.042 0.000 2.085 145 M HA 0.537 5.017 4.480 0.000 0.000 0.309 145 M C -1.903 174.426 176.300 0.049 0.000 0.947 145 M CA -0.409 54.913 55.300 0.036 0.000 0.918 145 M CB 1.056 33.693 32.600 0.062 0.000 1.504 145 M HN 0.384 nan 8.290 nan 0.000 0.420 146 V N 4.638 124.530 119.914 -0.037 0.000 2.495 146 V HA 0.508 4.629 4.120 0.000 0.000 0.298 146 V C -0.505 175.596 176.094 0.011 0.000 1.031 146 V CA -0.679 61.569 62.300 -0.087 0.000 0.871 146 V CB 1.856 33.530 31.823 -0.248 0.000 0.988 146 V HN 0.869 nan 8.190 nan 0.000 0.432 147 N N 2.882 121.617 118.700 0.059 0.000 2.726 147 N HA 0.591 5.331 4.740 0.000 0.000 0.253 147 N C -0.164 175.355 175.510 0.015 0.000 1.530 147 N CA 0.778 53.846 53.050 0.030 0.000 0.772 147 N CB 1.096 39.610 38.487 0.044 0.000 1.220 147 N HN 1.067 nan 8.380 nan 0.000 0.508 148 G N 0.303 109.074 108.800 -0.048 0.000 2.292 148 G HA2 0.070 4.030 3.960 0.000 0.000 0.194 148 G HA3 0.070 4.030 3.960 0.000 0.000 0.194 148 G C -1.959 172.836 174.900 -0.174 0.000 1.329 148 G CA -0.720 44.336 45.100 -0.074 0.000 1.100 148 G HN 0.335 nan 8.290 nan 0.000 0.470 149 L N 1.461 122.611 121.223 -0.121 0.000 2.289 149 L HA 0.857 5.197 4.340 0.000 0.000 0.285 149 L C 0.451 177.275 176.870 -0.077 0.000 1.049 149 L CA 0.040 54.776 54.840 -0.174 0.000 0.804 149 L CB 1.002 42.999 42.059 -0.103 0.000 1.195 149 L HN 1.623 nan 8.230 nan 0.000 0.428 150 A N 3.367 126.089 122.820 -0.163 0.000 2.310 150 A HA 0.742 5.062 4.320 0.000 0.000 0.304 150 A C -0.375 177.234 177.584 0.042 0.000 1.231 150 A CA -0.152 51.921 52.037 0.060 0.000 0.799 150 A CB 0.588 19.646 19.000 0.097 0.000 1.162 150 A HN 0.760 nan 8.150 nan 0.000 0.486 151 T N -0.174 114.411 114.554 0.052 0.000 2.887 151 T HA 0.812 5.162 4.350 0.000 0.000 0.288 151 T C 0.622 175.332 174.700 0.017 0.000 1.021 151 T CA 0.299 62.415 62.100 0.026 0.000 1.000 151 T CB 1.430 70.298 68.868 0.000 0.000 1.034 151 T HN 2.537 nan 8.240 nan 0.000 0.467 152 A N 2.265 125.085 122.820 -0.001 0.000 5.382 152 A HA -0.100 4.220 4.320 0.000 0.000 0.307 152 A C 2.032 179.595 177.584 -0.035 0.000 1.937 152 A CA 1.756 53.777 52.037 -0.027 0.000 0.715 152 A CB -2.091 16.890 19.000 -0.031 0.000 1.293 152 A HN 2.350 nan 8.150 nan 0.000 0.374 153 A N -1.008 121.743 122.820 -0.115 0.000 2.125 153 A HA 0.260 4.580 4.320 0.000 0.000 0.219 153 A C 2.688 180.250 177.584 -0.037 0.000 1.156 153 A CA 2.228 54.175 52.037 -0.151 0.000 0.671 153 A CB -1.454 17.224 19.000 -0.537 0.000 0.794 153 A HN 2.368 nan 8.150 nan 0.000 0.459 154 G N -1.170 107.636 108.800 0.010 0.000 2.408 154 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 154 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 154 G C 1.718 176.761 174.900 0.238 0.000 1.150 154 G CA 1.179 46.375 45.100 0.160 0.000 0.776 154 G HN 0.576 nan 8.290 nan 0.000 0.542 155 C N -0.173 119.215 119.300 0.148 0.000 2.457 155 C HA 0.045 4.505 4.460 0.000 0.000 0.278 155 C C 2.720 177.758 174.990 0.081 0.000 1.309 155 C CA 1.472 60.581 59.018 0.151 0.000 1.735 155 C CB -0.821 27.004 27.740 0.143 0.000 1.992 155 C HN 0.584 nan 8.230 nan 0.000 0.493 156 Q N -0.201 119.631 119.800 0.054 0.000 2.112 156 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 156 Q C 2.126 178.160 176.000 0.056 0.000 0.987 156 Q CA 2.024 57.849 55.803 0.038 0.000 0.858 156 Q CB -0.309 28.447 28.738 0.030 0.000 0.905 156 Q HN 0.658 nan 8.270 nan 0.000 0.420 157 L N 0.029 121.313 121.223 0.102 0.000 2.012 157 L HA -0.168 4.172 4.340 0.000 0.000 0.210 157 L C 2.216 179.151 176.870 0.108 0.000 1.073 157 L CA 1.571 56.496 54.840 0.142 0.000 0.748 157 L CB -0.812 41.402 42.059 0.259 0.000 0.891 157 L HN 0.118 nan 8.230 nan 0.000 0.431 158 V N 0.092 120.044 119.914 0.064 0.000 2.261 158 V HA -0.290 3.830 4.120 0.000 0.000 0.246 158 V C 2.810 178.868 176.094 -0.059 0.000 1.047 158 V CA 1.672 63.936 62.300 -0.061 0.000 1.015 158 V CB -1.481 30.262 31.823 -0.134 0.000 0.642 158 V HN 0.605 nan 8.190 nan 0.000 0.446 159 A N -0.624 122.165 122.820 -0.052 0.000 1.986 159 A HA -0.226 4.094 4.320 0.000 0.000 0.220 159 A C 2.395 179.973 177.584 -0.010 0.000 1.171 159 A CA 2.304 54.312 52.037 -0.048 0.000 0.640 159 A CB -0.588 18.388 19.000 -0.040 0.000 0.811 159 A HN 0.508 nan 8.150 nan 0.000 0.451 160 S N -1.517 114.188 115.700 0.008 0.000 2.527 160 S HA 0.034 4.504 4.470 0.000 0.000 0.222 160 S C 0.766 175.378 174.600 0.019 0.000 0.985 160 S CA 0.006 58.214 58.200 0.015 0.000 0.921 160 S CB -0.528 62.685 63.200 0.022 0.000 0.772 160 S HN 0.638 nan 8.310 nan 0.000 0.529 161 C N 2.322 121.633 119.300 0.019 0.000 2.580 161 C HA 0.186 4.646 4.460 0.000 0.000 0.371 161 C C 1.797 176.809 174.990 0.037 0.000 1.308 161 C CA -0.779 58.252 59.018 0.022 0.000 2.428 161 C CB 0.252 27.997 27.740 0.009 0.000 2.529 161 C HN 0.491 nan 8.230 nan 0.000 0.657 162 D N 0.232 120.658 120.400 0.044 0.000 2.123 162 D HA 0.097 4.737 4.640 0.000 0.000 0.200 162 D C 0.375 176.669 176.300 -0.009 0.000 0.976 162 D CA 1.496 55.529 54.000 0.056 0.000 0.831 162 D CB 0.189 41.019 40.800 0.050 0.000 0.974 162 D HN 0.485 nan 8.370 nan 0.000 0.469 163 I N -0.278 120.278 120.570 -0.023 0.000 2.785 163 I HA 0.511 4.681 4.170 0.000 0.000 0.302 163 I C -0.885 175.206 176.117 -0.044 0.000 1.069 163 I CA -1.021 60.254 61.300 -0.043 0.000 1.045 163 I CB 2.515 40.487 38.000 -0.046 0.000 1.236 163 I HN -0.220 nan 8.210 nan 0.000 0.429 164 A N 4.575 127.360 122.820 -0.059 0.000 2.402 164 A HA 0.773 5.093 4.320 0.000 0.000 0.291 164 A C -1.367 176.180 177.584 -0.061 0.000 1.051 164 A CA -0.467 51.527 52.037 -0.073 0.000 0.716 164 A CB 1.420 20.352 19.000 -0.115 0.000 1.223 164 A HN 0.363 nan 8.150 nan 0.000 0.425 165 V N 1.470 121.359 119.914 -0.041 0.000 2.448 165 V HA 0.812 4.932 4.120 0.000 0.000 0.295 165 V C 0.375 176.467 176.094 -0.003 0.000 1.025 165 V CA -0.203 62.085 62.300 -0.020 0.000 0.859 165 V CB 1.277 33.093 31.823 -0.011 0.000 0.988 165 V HN 1.351 nan 8.190 nan 0.000 0.431 166 A N 3.277 126.111 122.820 0.023 0.000 2.380 166 A HA 0.879 5.199 4.320 0.000 0.000 0.315 166 A C 0.204 177.810 177.584 0.038 0.000 1.101 166 A CA -0.407 51.663 52.037 0.055 0.000 0.771 166 A CB 1.654 20.756 19.000 0.170 0.000 1.287 166 A HN 1.081 nan 8.150 nan 0.000 0.436 167 S N 0.312 116.027 115.700 0.026 0.000 2.584 167 S HA 0.204 4.674 4.470 0.000 0.000 0.270 167 S C 0.439 175.052 174.600 0.021 0.000 1.346 167 S CA 0.427 58.637 58.200 0.017 0.000 1.018 167 S CB 0.647 63.852 63.200 0.008 0.000 0.899 167 S HN 0.750 nan 8.310 nan 0.000 0.542 168 D N 0.194 120.603 120.400 0.015 0.000 2.347 168 D HA -0.138 4.502 4.640 0.000 0.000 0.215 168 D C 1.494 177.799 176.300 0.008 0.000 0.976 168 D CA 0.877 54.888 54.000 0.018 0.000 0.884 168 D CB -0.303 40.504 40.800 0.012 0.000 0.915 168 D HN 0.814 nan 8.370 nan 0.000 0.526 169 K N 0.380 120.777 120.400 -0.005 0.000 2.439 169 K HA 0.024 4.344 4.320 0.000 0.000 0.197 169 K C 0.292 176.861 176.600 -0.052 0.000 1.041 169 K CA 0.172 56.446 56.287 -0.021 0.000 0.970 169 K CB 0.031 32.520 32.500 -0.020 0.000 0.773 169 K HN -0.076 nan 8.250 nan 0.000 0.479 170 S N 1.003 116.665 115.700 -0.063 0.000 2.593 170 S HA 0.194 4.664 4.470 0.000 0.000 0.269 170 S C -0.124 174.311 174.600 -0.276 0.000 1.334 170 S CA -0.369 57.717 58.200 -0.190 0.000 1.015 170 S CB 1.253 64.344 63.200 -0.183 0.000 0.912 170 S HN 0.577 nan 8.310 nan 0.000 0.541 171 S N 0.550 115.904 115.700 -0.577 0.000 2.638 171 S HA 0.827 5.297 4.470 0.000 0.000 0.274 171 S C -1.588 172.451 174.600 -0.934 0.000 1.157 171 S CA -0.922 56.977 58.200 -0.503 0.000 0.826 171 S CB 0.791 63.888 63.200 -0.171 0.000 1.139 171 S HN 0.437 nan 8.310 nan 0.000 0.474 172 F N -0.008 119.929 119.950 -0.021 0.000 2.581 172 F HA 0.894 5.421 4.527 0.000 0.000 0.311 172 F C 0.210 175.996 175.800 -0.024 0.000 1.113 172 F CA -0.308 57.676 58.000 -0.027 0.000 0.935 172 F CB 2.349 41.326 39.000 -0.039 0.000 1.232 172 F HN 1.134 nan 8.300 nan 0.000 0.445 173 A N 0.608 123.500 122.820 0.120 0.000 2.612 173 A HA 0.786 5.106 4.320 0.000 0.000 0.293 173 A C -0.952 176.641 177.584 0.014 0.000 1.075 173 A CA -0.690 51.375 52.037 0.047 0.000 0.680 173 A CB 1.596 20.603 19.000 0.011 0.000 1.279 173 A HN 0.864 nan 8.150 nan 0.000 0.411 174 T N -0.385 114.149 114.554 -0.032 0.000 3.317 174 T HA 0.580 4.930 4.350 0.000 0.000 0.361 174 T C -2.660 171.969 174.700 -0.118 0.000 1.499 174 T CA -1.139 60.911 62.100 -0.083 0.000 1.529 174 T CB 1.039 69.831 68.868 -0.127 0.000 0.997 174 T HN 0.338 nan 8.240 nan 0.000 0.624 175 P HA 0.260 nan 4.420 nan 0.000 0.254 175 P C 1.560 178.826 177.300 -0.057 0.000 1.620 175 P CA -0.266 62.798 63.100 -0.060 0.000 1.050 175 P CB -0.042 31.642 31.700 -0.027 0.000 1.539 176 G N 1.457 110.202 108.800 -0.092 0.000 2.450 176 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 176 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 176 G C 1.457 176.344 174.900 -0.022 0.000 1.130 176 G CA 1.200 46.268 45.100 -0.053 0.000 0.760 176 G HN 0.280 nan 8.290 nan 0.000 0.557 177 V N -0.224 119.659 119.914 -0.051 0.000 2.568 177 V HA -0.189 3.931 4.120 0.000 0.000 0.253 177 V C 2.212 178.337 176.094 0.051 0.000 1.072 177 V CA 1.897 64.224 62.300 0.045 0.000 1.084 177 V CB -0.650 31.220 31.823 0.078 0.000 0.676 177 V HN 0.217 nan 8.190 nan 0.000 0.469 178 N N 1.349 120.063 118.700 0.024 0.000 2.453 178 N HA -0.034 4.706 4.740 0.000 0.000 0.183 178 N C 1.354 176.882 175.510 0.029 0.000 1.041 178 N CA 1.690 54.756 53.050 0.026 0.000 0.900 178 N CB 0.149 38.645 38.487 0.015 0.000 0.961 178 N HN 0.739 nan 8.380 nan 0.000 0.443 179 V N -4.439 115.495 119.914 0.033 0.000 3.085 179 V HA 0.593 4.713 4.120 0.000 0.000 0.345 179 V C 1.079 177.201 176.094 0.047 0.000 1.397 179 V CA 0.026 62.348 62.300 0.037 0.000 1.165 179 V CB 0.032 31.876 31.823 0.036 0.000 1.153 179 V HN 0.159 nan 8.190 nan 0.000 0.495 180 G N 1.044 109.877 108.800 0.056 0.000 2.148 180 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 180 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 180 G C -0.282 174.667 174.900 0.081 0.000 0.981 180 G CA 0.564 45.703 45.100 0.066 0.000 0.670 180 G HN 1.035 nan 8.290 nan 0.000 0.528 181 L N 0.726 121.999 121.223 0.084 0.000 2.417 181 L HA 0.733 5.073 4.340 0.000 0.000 0.259 181 L C 0.097 177.029 176.870 0.104 0.000 1.023 181 L CA -1.685 53.211 54.840 0.092 0.000 0.901 181 L CB 0.284 42.393 42.059 0.083 0.000 1.227 181 L HN 0.155 nan 8.230 nan 0.000 0.454 182 F N 3.795 123.750 119.950 0.009 0.000 2.623 182 F HA -0.034 4.493 4.527 0.000 0.000 0.383 182 F C 1.074 176.864 175.800 -0.017 0.000 1.077 182 F CA 0.483 58.488 58.000 0.009 0.000 1.268 182 F CB 0.468 39.478 39.000 0.016 0.000 1.053 182 F HN 0.520 nan 8.300 nan 0.000 0.571 183 C N 6.280 125.367 119.300 -0.355 0.000 3.585 183 C HA 0.015 4.475 4.460 0.000 0.000 0.575 183 C C 1.883 176.840 174.990 -0.055 0.000 1.068 183 C CA 0.203 59.106 59.018 -0.191 0.000 1.113 183 C CB -2.452 25.142 27.740 -0.243 0.000 1.381 183 C HN 0.939 nan 8.230 nan 0.000 0.635 184 S N 1.378 117.152 115.700 0.123 0.000 2.371 184 S HA -0.133 4.337 4.470 0.000 0.000 0.224 184 S C 2.153 176.773 174.600 0.035 0.000 1.029 184 S CA 2.010 60.303 58.200 0.155 0.000 0.978 184 S CB -0.149 63.117 63.200 0.109 0.000 0.833 184 S HN 0.919 nan 8.310 nan 0.000 0.466 185 T N 0.723 115.269 114.554 -0.012 0.000 2.809 185 T HA 0.040 4.390 4.350 0.000 0.000 0.260 185 T C -0.938 173.776 174.700 0.023 0.000 1.039 185 T CA 0.690 62.794 62.100 0.007 0.000 1.141 185 T CB -1.912 66.981 68.868 0.041 0.000 0.869 185 T HN 0.257 nan 8.240 nan 0.000 0.437 186 P HA 0.015 nan 4.420 nan 0.000 0.218 186 P C 1.838 179.129 177.300 -0.015 0.000 1.148 186 P CA 1.295 64.394 63.100 -0.001 0.000 0.822 186 P CB -0.710 30.978 31.700 -0.020 0.000 0.784 187 G N -0.482 108.307 108.800 -0.019 0.000 2.498 187 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 187 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 187 G C 1.535 176.429 174.900 -0.011 0.000 1.119 187 G CA 0.389 45.477 45.100 -0.020 0.000 0.766 187 G HN 0.173 nan 8.290 nan 0.000 0.552 188 V N 1.247 121.160 119.914 -0.001 0.000 2.270 188 V HA -0.113 4.007 4.120 0.000 0.000 0.245 188 V C 3.262 179.353 176.094 -0.005 0.000 1.043 188 V CA 2.088 64.387 62.300 -0.002 0.000 1.014 188 V CB -0.761 31.063 31.823 0.002 0.000 0.645 188 V HN 0.447 nan 8.190 nan 0.000 0.447 189 A N -0.560 122.258 122.820 -0.003 0.000 1.929 189 A HA -0.134 4.186 4.320 0.000 0.000 0.216 189 A C 2.128 179.703 177.584 -0.015 0.000 1.176 189 A CA 1.754 53.788 52.037 -0.004 0.000 0.628 189 A CB -0.526 18.474 19.000 0.000 0.000 0.816 189 A HN 0.431 nan 8.150 nan 0.000 0.444 190 L N -0.213 120.995 121.223 -0.026 0.000 2.056 190 L HA -0.043 4.297 4.340 0.000 0.000 0.207 190 L C 2.701 179.546 176.870 -0.041 0.000 1.078 190 L CA 1.955 56.770 54.840 -0.042 0.000 0.749 190 L CB -0.618 41.409 42.059 -0.053 0.000 0.901 190 L HN 0.345 nan 8.230 nan 0.000 0.433 191 A N -0.531 122.269 122.820 -0.033 0.000 1.978 191 A HA -0.219 4.101 4.320 0.000 0.000 0.220 191 A C 2.316 179.888 177.584 -0.019 0.000 1.170 191 A CA 1.825 53.843 52.037 -0.031 0.000 0.636 191 A CB -0.517 18.469 19.000 -0.024 0.000 0.810 191 A HN 0.502 nan 8.150 nan 0.000 0.448 192 R N -1.170 119.325 120.500 -0.008 0.000 2.310 192 R HA 0.320 4.660 4.340 0.000 0.000 0.202 192 R C 1.733 178.040 176.300 0.012 0.000 0.933 192 R CA 0.564 56.669 56.100 0.008 0.000 1.054 192 R CB 0.012 30.326 30.300 0.024 0.000 0.985 192 R HN 0.510 nan 8.270 nan 0.000 0.489 193 A N 0.418 123.233 122.820 -0.008 0.000 1.969 193 A HA 0.174 4.494 4.320 0.000 0.000 0.205 193 A C 0.830 178.403 177.584 -0.017 0.000 1.364 193 A CA 0.290 52.317 52.037 -0.016 0.000 0.756 193 A CB 0.248 19.222 19.000 -0.044 0.000 0.988 193 A HN 0.083 nan 8.150 nan 0.000 0.490 194 V N -3.317 116.579 119.914 -0.030 0.000 3.103 194 V HA 0.672 4.792 4.120 0.000 0.000 0.318 194 V C -3.152 172.911 176.094 -0.050 0.000 1.114 194 V CA -2.795 59.486 62.300 -0.030 0.000 1.020 194 V CB 0.974 32.765 31.823 -0.053 0.000 1.085 194 V HN 0.137 nan 8.190 nan 0.000 0.446 195 P HA 0.301 nan 4.420 nan 0.000 0.267 195 P C 0.477 177.722 177.300 -0.092 0.000 1.200 195 P CA -0.035 63.019 63.100 -0.076 0.000 0.772 195 P CB 0.388 32.030 31.700 -0.096 0.000 0.855 196 R N 1.636 122.098 120.500 -0.064 0.000 2.117 196 R HA -0.172 4.168 4.340 0.000 0.000 0.243 196 R C 1.826 178.083 176.300 -0.072 0.000 1.143 196 R CA 1.327 57.390 56.100 -0.062 0.000 0.968 196 R CB -0.314 29.964 30.300 -0.037 0.000 0.863 196 R HN 0.436 nan 8.270 nan 0.000 0.444 197 K N 0.362 120.719 120.400 -0.072 0.000 2.147 197 K HA -0.092 4.228 4.320 0.000 0.000 0.205 197 K C 2.076 178.616 176.600 -0.100 0.000 1.049 197 K CA 1.049 57.296 56.287 -0.066 0.000 0.936 197 K CB -0.157 32.309 32.500 -0.056 0.000 0.722 197 K HN 0.109 nan 8.250 nan 0.000 0.446 198 V N 1.096 120.908 119.914 -0.170 0.000 2.302 198 V HA -0.135 3.985 4.120 0.000 0.000 0.243 198 V C 2.455 178.469 176.094 -0.134 0.000 1.036 198 V CA 1.711 63.891 62.300 -0.200 0.000 1.020 198 V CB -0.779 30.823 31.823 -0.369 0.000 0.657 198 V HN 0.232 nan 8.190 nan 0.000 0.453 199 A N -0.301 122.441 122.820 -0.129 0.000 1.940 199 A HA -0.176 4.144 4.320 0.000 0.000 0.219 199 A C 2.217 179.701 177.584 -0.165 0.000 1.176 199 A CA 1.897 53.859 52.037 -0.124 0.000 0.631 199 A CB -0.527 18.408 19.000 -0.108 0.000 0.814 199 A HN 0.506 nan 8.150 nan 0.000 0.446 200 L N -1.493 119.625 121.223 -0.175 0.000 2.209 200 L HA -0.052 4.288 4.340 0.000 0.000 0.207 200 L C 2.579 179.350 176.870 -0.165 0.000 1.094 200 L CA 1.056 55.709 54.840 -0.311 0.000 0.790 200 L CB -0.291 41.636 42.059 -0.218 0.000 0.932 200 L HN 0.546 nan 8.230 nan 0.000 0.447 201 E N 0.468 120.646 120.200 -0.037 0.000 2.047 201 E HA -0.233 4.117 4.350 0.000 0.000 0.191 201 E C 2.329 178.930 176.600 0.001 0.000 0.987 201 E CA 1.216 57.637 56.400 0.036 0.000 0.799 201 E CB 0.016 29.731 29.700 0.026 0.000 0.752 201 E HN 0.373 nan 8.360 nan 0.000 0.449 202 M N 0.328 119.897 119.600 -0.051 0.000 2.089 202 M HA -0.256 4.224 4.480 0.000 0.000 0.257 202 M C 2.398 178.633 176.300 -0.109 0.000 1.071 202 M CA 1.594 56.857 55.300 -0.061 0.000 1.096 202 M CB -0.290 32.269 32.600 -0.068 0.000 1.330 202 M HN 0.194 nan 8.290 nan 0.000 0.403 203 L N -1.584 119.518 121.223 -0.203 0.000 2.095 203 L HA -0.133 4.207 4.340 0.000 0.000 0.204 203 L C 2.270 179.002 176.870 -0.229 0.000 1.080 203 L CA 0.809 55.429 54.840 -0.368 0.000 0.759 203 L CB -0.455 41.332 42.059 -0.454 0.000 0.914 203 L HN 0.159 nan 8.230 nan 0.000 0.439 204 F N -0.036 119.925 119.950 0.018 0.000 2.206 204 F HA -0.133 4.394 4.527 0.000 0.000 0.298 204 F C 2.791 178.612 175.800 0.035 0.000 1.090 204 F CA 1.501 59.561 58.000 0.099 0.000 1.323 204 F CB -1.218 37.848 39.000 0.109 0.000 1.028 204 F HN 0.178 nan 8.300 nan 0.000 0.492 205 T N -4.095 110.563 114.554 0.174 0.000 3.014 205 T HA 0.340 4.690 4.350 0.000 0.000 0.250 205 T C 1.868 176.594 174.700 0.043 0.000 1.060 205 T CA 0.614 62.773 62.100 0.098 0.000 1.040 205 T CB -0.057 68.858 68.868 0.079 0.000 0.971 205 T HN 0.383 nan 8.240 nan 0.000 0.497 206 G N 1.623 110.427 108.800 0.006 0.000 2.180 206 G HA2 -0.237 3.723 3.960 0.000 0.000 0.263 206 G HA3 -0.237 3.723 3.960 0.000 0.000 0.263 206 G C -0.108 174.788 174.900 -0.006 0.000 0.989 206 G CA 0.299 45.386 45.100 -0.022 0.000 0.692 206 G HN 0.602 nan 8.290 nan 0.000 0.526 207 E N 1.142 121.346 120.200 0.008 0.000 2.354 207 E HA 0.350 4.701 4.350 0.000 0.000 0.269 207 E C -1.787 174.823 176.600 0.016 0.000 1.036 207 E CA -1.655 54.752 56.400 0.013 0.000 0.876 207 E CB 1.033 30.746 29.700 0.021 0.000 1.009 207 E HN 0.308 nan 8.360 nan 0.000 0.416 208 P HA 0.221 nan 4.420 nan 0.000 0.274 208 P C -0.060 177.273 177.300 0.055 0.000 1.231 208 P CA -0.261 62.858 63.100 0.032 0.000 0.790 208 P CB 0.635 32.340 31.700 0.009 0.000 0.951 209 I N -1.146 119.483 120.570 0.099 0.000 2.607 209 I HA 0.524 4.694 4.170 0.000 0.000 0.305 209 I C 0.443 176.656 176.117 0.161 0.000 0.995 209 I CA -0.934 60.439 61.300 0.122 0.000 1.148 209 I CB 1.891 39.970 38.000 0.131 0.000 1.323 209 I HN 0.303 nan 8.210 nan 0.000 0.461 210 S N 3.871 119.646 115.700 0.124 0.000 2.634 210 S HA 0.487 4.957 4.470 0.000 0.000 0.261 210 S C 1.210 175.934 174.600 0.207 0.000 1.271 210 S CA -0.126 58.144 58.200 0.117 0.000 0.985 210 S CB 1.402 64.641 63.200 0.065 0.000 0.968 210 S HN 0.962 nan 8.310 nan 0.000 0.568 211 A N 0.396 123.333 122.820 0.195 0.000 1.898 211 A HA -0.056 4.264 4.320 0.000 0.000 0.216 211 A C 2.267 179.909 177.584 0.097 0.000 1.181 211 A CA 1.589 53.771 52.037 0.243 0.000 0.620 211 A CB -1.268 17.839 19.000 0.179 0.000 0.819 211 A HN 0.800 nan 8.150 nan 0.000 0.442 212 Q N 0.032 119.864 119.800 0.054 0.000 2.077 212 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 212 Q C 1.896 177.881 176.000 -0.025 0.000 0.989 212 Q CA 2.248 58.055 55.803 0.006 0.000 0.853 212 Q CB -0.307 28.433 28.738 0.002 0.000 0.907 212 Q HN 0.816 nan 8.270 nan 0.000 0.418 213 E N -0.484 119.718 120.200 0.003 0.000 2.152 213 E HA -0.058 4.292 4.350 0.000 0.000 0.192 213 E C 1.871 178.465 176.600 -0.011 0.000 0.983 213 E CA 0.693 57.084 56.400 -0.015 0.000 0.818 213 E CB -0.130 29.618 29.700 0.081 0.000 0.758 213 E HN 0.383 nan 8.360 nan 0.000 0.467 214 A N 1.135 123.960 122.820 0.009 0.000 1.933 214 A HA -0.176 4.144 4.320 0.000 0.000 0.218 214 A C 2.149 179.659 177.584 -0.124 0.000 1.175 214 A CA 1.039 53.021 52.037 -0.093 0.000 0.628 214 A CB -0.485 18.353 19.000 -0.270 0.000 0.814 214 A HN 0.241 nan 8.150 nan 0.000 0.444 215 L N -0.928 120.235 121.223 -0.099 0.000 2.027 215 L HA -0.081 4.259 4.340 0.000 0.000 0.206 215 L C 2.243 179.044 176.870 -0.114 0.000 1.074 215 L CA 1.887 56.669 54.840 -0.097 0.000 0.745 215 L CB -0.558 41.460 42.059 -0.068 0.000 0.898 215 L HN 0.320 nan 8.230 nan 0.000 0.433 216 L N -0.818 120.302 121.223 -0.172 0.000 2.079 216 L HA -0.240 4.100 4.340 0.000 0.000 0.210 216 L C 2.141 178.825 176.870 -0.311 0.000 1.081 216 L CA 1.845 56.516 54.840 -0.281 0.000 0.752 216 L CB -0.686 41.104 42.059 -0.449 0.000 0.896 216 L HN 0.441 nan 8.230 nan 0.000 0.433 217 H N -1.336 117.706 119.070 -0.047 0.000 2.586 217 H HA 0.381 4.937 4.556 0.000 0.000 0.273 217 H C 1.470 176.762 175.328 -0.059 0.000 0.997 217 H CA 0.545 56.565 56.048 -0.047 0.000 1.177 217 H CB 0.408 30.142 29.762 -0.046 0.000 1.471 217 H HN 0.375 nan 8.280 nan 0.000 0.538 218 G N 1.177 109.983 108.800 0.009 0.000 2.134 218 G HA2 -0.250 3.710 3.960 0.000 0.000 0.209 218 G HA3 -0.250 3.710 3.960 0.000 0.000 0.209 218 G C 0.957 175.820 174.900 -0.061 0.000 0.993 218 G CA 0.447 45.533 45.100 -0.023 0.000 0.669 218 G HN 0.347 nan 8.290 nan 0.000 0.519 219 L N -0.274 120.882 121.223 -0.112 0.000 2.162 219 L HA 0.565 4.905 4.340 0.000 0.000 0.205 219 L C 1.137 177.861 176.870 -0.243 0.000 1.086 219 L CA 1.378 56.096 54.840 -0.204 0.000 0.778 219 L CB -0.088 41.775 42.059 -0.326 0.000 0.928 219 L HN 0.347 nan 8.230 nan 0.000 0.446 220 L N -1.699 119.393 121.223 -0.219 0.000 2.333 220 L HA 0.362 4.702 4.340 0.000 0.000 0.269 220 L C 1.270 178.075 176.870 -0.108 0.000 1.010 220 L CA -0.391 54.341 54.840 -0.179 0.000 0.818 220 L CB 1.787 43.737 42.059 -0.182 0.000 1.306 220 L HN -0.230 nan 8.230 nan 0.000 0.430 221 S N -0.239 115.410 115.700 -0.085 0.000 2.388 221 S HA 0.164 4.634 4.470 0.000 0.000 0.223 221 S C 0.270 174.839 174.600 -0.052 0.000 1.034 221 S CA 0.655 58.816 58.200 -0.064 0.000 0.963 221 S CB 0.133 63.297 63.200 -0.059 0.000 0.827 221 S HN 0.413 nan 8.310 nan 0.000 0.481 222 K N 0.776 121.148 120.400 -0.046 0.000 2.508 222 K HA 0.628 4.948 4.320 0.000 0.000 0.260 222 K C -1.525 175.062 176.600 -0.021 0.000 0.949 222 K CA -0.439 55.829 56.287 -0.031 0.000 0.834 222 K CB 2.464 34.950 32.500 -0.024 0.000 1.365 222 K HN -0.095 nan 8.250 nan 0.000 0.437 223 V N 1.752 121.658 119.914 -0.013 0.000 2.588 223 V HA 0.556 4.676 4.120 0.000 0.000 0.304 223 V C -0.432 175.663 176.094 0.001 0.000 1.042 223 V CA -0.881 61.421 62.300 0.003 0.000 0.877 223 V CB 1.982 33.811 31.823 0.011 0.000 0.996 223 V HN 0.614 nan 8.190 nan 0.000 0.425 224 V N 3.080 122.997 119.914 0.006 0.000 3.130 224 V HA 0.798 4.918 4.120 0.000 0.000 0.310 224 V C -2.964 173.134 176.094 0.006 0.000 1.158 224 V CA -2.997 59.305 62.300 0.004 0.000 1.029 224 V CB 2.247 34.072 31.823 0.003 0.000 1.057 224 V HN 0.620 nan 8.190 nan 0.000 0.436 225 P HA 0.167 nan 4.420 nan 0.000 0.269 225 P C 0.804 178.107 177.300 0.006 0.000 1.209 225 P CA 0.226 63.329 63.100 0.004 0.000 0.776 225 P CB 0.601 32.303 31.700 0.003 0.000 0.876 226 E N 2.858 123.061 120.200 0.005 0.000 2.086 226 E HA -0.314 4.036 4.350 0.000 0.000 0.200 226 E C 1.685 178.289 176.600 0.007 0.000 1.012 226 E CA 1.790 58.194 56.400 0.007 0.000 0.812 226 E CB -0.428 29.274 29.700 0.005 0.000 0.743 226 E HN 0.485 nan 8.360 nan 0.000 0.453 227 A N 0.445 123.269 122.820 0.005 0.000 2.084 227 A HA -0.221 4.099 4.320 0.000 0.000 0.221 227 A C 1.637 179.225 177.584 0.006 0.000 1.161 227 A CA 1.822 53.862 52.037 0.006 0.000 0.653 227 A CB -0.341 18.662 19.000 0.004 0.000 0.802 227 A HN 0.386 nan 8.150 nan 0.000 0.457 228 E N -1.367 118.836 120.200 0.006 0.000 2.498 228 E HA 0.151 4.501 4.350 0.000 0.000 0.203 228 E C 1.435 178.039 176.600 0.007 0.000 1.013 228 E CA -0.255 56.148 56.400 0.006 0.000 0.927 228 E CB 0.138 29.841 29.700 0.004 0.000 1.012 228 E HN 0.444 nan 8.360 nan 0.000 0.482 229 L N 1.307 122.535 121.223 0.009 0.000 2.012 229 L HA -0.256 4.084 4.340 0.000 0.000 0.210 229 L C 2.364 179.242 176.870 0.013 0.000 1.073 229 L CA 2.006 56.852 54.840 0.012 0.000 0.748 229 L CB -0.318 41.750 42.059 0.016 0.000 0.891 229 L HN 0.048 nan 8.230 nan 0.000 0.431 230 Q N -0.092 119.716 119.800 0.014 0.000 2.030 230 Q HA -0.274 4.066 4.340 0.000 0.000 0.204 230 Q C 2.282 178.289 176.000 0.011 0.000 0.986 230 Q CA 2.343 58.155 55.803 0.014 0.000 0.843 230 Q CB -0.386 28.360 28.738 0.014 0.000 0.904 230 Q HN 0.668 nan 8.270 nan 0.000 0.420 231 E N -0.525 119.681 120.200 0.009 0.000 2.058 231 E HA -0.281 4.069 4.350 0.000 0.000 0.194 231 E C 1.794 178.398 176.600 0.007 0.000 0.997 231 E CA 1.444 57.849 56.400 0.008 0.000 0.801 231 E CB -0.133 29.571 29.700 0.007 0.000 0.746 231 E HN 0.392 nan 8.360 nan 0.000 0.450 232 E N -0.106 120.097 120.200 0.005 0.000 2.077 232 E HA -0.142 4.208 4.350 0.000 0.000 0.193 232 E C 1.889 178.490 176.600 0.001 0.000 0.989 232 E CA 2.167 58.568 56.400 0.002 0.000 0.800 232 E CB -0.317 29.383 29.700 0.001 0.000 0.746 232 E HN 0.229 nan 8.360 nan 0.000 0.452 233 T N 0.577 115.133 114.554 0.003 0.000 2.867 233 T HA -0.081 4.269 4.350 0.000 0.000 0.268 233 T C 1.609 176.311 174.700 0.004 0.000 1.057 233 T CA 1.280 63.382 62.100 0.003 0.000 1.136 233 T CB -0.085 68.789 68.868 0.009 0.000 0.874 233 T HN 0.137 nan 8.240 nan 0.000 0.466 234 M N 0.883 120.487 119.600 0.007 0.000 2.288 234 M HA 0.114 4.594 4.480 0.000 0.000 0.266 234 M C 2.343 178.648 176.300 0.008 0.000 1.072 234 M CA 0.951 56.255 55.300 0.008 0.000 1.132 234 M CB -0.945 31.662 32.600 0.010 0.000 1.386 234 M HN 0.209 nan 8.290 nan 0.000 0.432 235 R N 0.957 121.461 120.500 0.007 0.000 2.091 235 R HA -0.145 4.195 4.340 0.000 0.000 0.238 235 R C 1.976 178.279 176.300 0.004 0.000 1.136 235 R CA 1.557 57.662 56.100 0.007 0.000 0.959 235 R CB -0.316 29.987 30.300 0.006 0.000 0.856 235 R HN 0.319 nan 8.270 nan 0.000 0.437 236 I N 0.778 121.347 120.570 -0.002 0.000 2.163 236 I HA -0.204 3.966 4.170 0.000 0.000 0.240 236 I C 2.698 178.810 176.117 -0.007 0.000 1.081 236 I CA 1.320 62.615 61.300 -0.009 0.000 1.353 236 I CB -0.521 37.470 38.000 -0.016 0.000 1.054 236 I HN 0.281 nan 8.210 nan 0.000 0.407 237 A N 0.912 123.730 122.820 -0.004 0.000 1.902 237 A HA -0.176 4.144 4.320 0.000 0.000 0.217 237 A C 2.419 180.005 177.584 0.004 0.000 1.181 237 A CA 1.383 53.418 52.037 -0.003 0.000 0.623 237 A CB -0.559 18.441 19.000 -0.001 0.000 0.818 237 A HN 0.305 nan 8.150 nan 0.000 0.443 238 R N -0.728 119.778 120.500 0.011 0.000 2.081 238 R HA -0.138 4.202 4.340 0.000 0.000 0.235 238 R C 2.284 178.601 176.300 0.029 0.000 1.131 238 R CA 1.550 57.663 56.100 0.021 0.000 0.960 238 R CB -0.223 30.091 30.300 0.024 0.000 0.856 238 R HN 0.403 nan 8.270 nan 0.000 0.436 239 K N 1.499 121.912 120.400 0.022 0.000 2.032 239 K HA -0.104 4.216 4.320 0.000 0.000 0.209 239 K C 1.764 178.374 176.600 0.016 0.000 1.048 239 K CA 1.529 57.831 56.287 0.026 0.000 0.927 239 K CB -0.367 32.141 32.500 0.013 0.000 0.712 239 K HN 0.120 nan 8.250 nan 0.000 0.441 240 I N 0.264 120.831 120.570 -0.003 0.000 2.252 240 I HA -0.212 3.958 4.170 0.000 0.000 0.245 240 I C 2.091 178.201 176.117 -0.012 0.000 1.102 240 I CA 1.203 62.491 61.300 -0.022 0.000 1.385 240 I CB -0.377 37.605 38.000 -0.030 0.000 1.064 240 I HN 0.216 nan 8.210 nan 0.000 0.414 241 A N 0.401 123.224 122.820 0.005 0.000 2.172 241 A HA -0.137 4.183 4.320 0.000 0.000 0.216 241 A C 2.249 179.874 177.584 0.067 0.000 1.154 241 A CA 1.575 53.620 52.037 0.015 0.000 0.701 241 A CB -0.573 18.434 19.000 0.012 0.000 0.789 241 A HN 0.531 nan 8.150 nan 0.000 0.465 242 S N -1.285 114.468 115.700 0.088 0.000 2.593 242 S HA 0.415 4.885 4.470 0.000 0.000 0.217 242 S C 0.455 175.204 174.600 0.248 0.000 0.966 242 S CA -0.336 57.972 58.200 0.180 0.000 0.914 242 S CB -0.412 62.885 63.200 0.160 0.000 0.776 242 S HN 0.353 nan 8.310 nan 0.000 0.523 243 L N 0.720 121.967 121.223 0.040 0.000 2.347 243 L HA 0.516 4.856 4.340 0.000 0.000 0.268 243 L C 0.573 177.118 176.870 -0.542 0.000 1.019 243 L CA -0.986 53.658 54.840 -0.327 0.000 0.806 243 L CB 1.277 43.173 42.059 -0.273 0.000 1.339 243 L HN 0.109 nan 8.230 nan 0.000 0.463 244 S N 0.344 115.368 115.700 -1.126 0.000 2.443 244 S HA 0.068 4.538 4.470 0.000 0.000 0.284 244 S C 1.158 175.666 174.600 -0.154 0.000 1.206 244 S CA -0.227 57.611 58.200 -0.602 0.000 1.074 244 S CB 0.235 62.979 63.200 -0.760 0.000 0.963 244 S HN 0.631 nan 8.310 nan 0.000 0.501 245 R N 5.037 125.631 120.500 0.158 0.000 2.103 245 R HA -0.079 4.261 4.340 0.000 0.000 0.242 245 R C -1.060 175.246 176.300 0.011 0.000 1.142 245 R CA 1.957 58.081 56.100 0.040 0.000 0.960 245 R CB -1.283 29.017 30.300 0.002 0.000 0.858 245 R HN 0.522 nan 8.270 nan 0.000 0.439 246 P HA -0.092 nan 4.420 nan 0.000 0.217 246 P C 1.421 178.701 177.300 -0.032 0.000 1.150 246 P CA 0.974 64.079 63.100 0.008 0.000 0.832 246 P CB 0.022 31.737 31.700 0.024 0.000 0.787 247 V N -0.571 119.291 119.914 -0.087 0.000 2.323 247 V HA -0.164 3.956 4.120 0.000 0.000 0.244 247 V C 2.496 178.531 176.094 -0.098 0.000 1.041 247 V CA 1.619 63.850 62.300 -0.115 0.000 1.025 247 V CB -1.227 30.466 31.823 -0.216 0.000 0.656 247 V HN -0.054 nan 8.190 nan 0.000 0.451 248 V N -0.542 119.304 119.914 -0.112 0.000 2.427 248 V HA -0.238 3.882 4.120 0.000 0.000 0.248 248 V C 2.653 178.725 176.094 -0.037 0.000 1.051 248 V CA 2.274 64.522 62.300 -0.086 0.000 1.048 248 V CB -0.536 31.230 31.823 -0.094 0.000 0.666 248 V HN 0.554 nan 8.190 nan 0.000 0.456 249 S N -0.238 115.452 115.700 -0.017 0.000 2.356 249 S HA -0.175 4.295 4.470 0.000 0.000 0.223 249 S C 1.913 176.527 174.600 0.023 0.000 1.032 249 S CA 1.884 60.093 58.200 0.015 0.000 1.005 249 S CB -0.326 62.883 63.200 0.015 0.000 0.867 249 S HN 0.452 nan 8.310 nan 0.000 0.449 250 L N 1.634 122.860 121.223 0.006 0.000 2.083 250 L HA 0.108 4.448 4.340 0.000 0.000 0.209 250 L C 2.202 179.085 176.870 0.022 0.000 1.083 250 L CA 2.166 57.014 54.840 0.013 0.000 0.752 250 L CB -1.305 40.752 42.059 -0.002 0.000 0.899 250 L HN 0.330 nan 8.230 nan 0.000 0.433 251 G N -0.701 108.100 108.800 0.002 0.000 2.421 251 G HA2 -0.337 3.623 3.960 0.000 0.000 0.216 251 G HA3 -0.337 3.623 3.960 0.000 0.000 0.216 251 G C 1.726 176.648 174.900 0.035 0.000 1.171 251 G CA 0.898 45.999 45.100 0.002 0.000 0.775 251 G HN 0.453 nan 8.290 nan 0.000 0.543 252 K N 0.448 120.872 120.400 0.040 0.000 2.025 252 K HA 0.101 4.421 4.320 0.000 0.000 0.207 252 K C 2.813 179.546 176.600 0.222 0.000 1.049 252 K CA 1.191 57.539 56.287 0.101 0.000 0.933 252 K CB -0.298 32.279 32.500 0.128 0.000 0.714 252 K HN 0.199 nan 8.250 nan 0.000 0.438 253 A N 0.408 123.329 122.820 0.169 0.000 1.902 253 A HA -0.122 4.198 4.320 0.000 0.000 0.217 253 A C 2.148 179.826 177.584 0.157 0.000 1.181 253 A CA 2.124 54.266 52.037 0.175 0.000 0.623 253 A CB -0.947 18.114 19.000 0.103 0.000 0.818 253 A HN 0.425 nan 8.150 nan 0.000 0.443 254 T N -0.906 113.714 114.554 0.109 0.000 2.821 254 T HA -0.083 4.267 4.350 0.000 0.000 0.267 254 T C 1.581 176.314 174.700 0.055 0.000 1.046 254 T CA 1.379 63.520 62.100 0.068 0.000 1.139 254 T CB -0.369 68.525 68.868 0.044 0.000 0.871 254 T HN 0.502 nan 8.240 nan 0.000 0.454 255 F N 1.066 120.966 119.950 -0.083 0.000 2.102 255 F HA -0.129 4.398 4.527 0.000 0.000 0.298 255 F C 1.774 177.452 175.800 -0.204 0.000 1.105 255 F CA 1.187 59.073 58.000 -0.190 0.000 1.239 255 F CB -0.345 38.465 39.000 -0.316 0.000 0.991 255 F HN 0.141 nan 8.300 nan 0.000 0.474 256 Y N -0.141 120.193 120.300 0.057 0.000 2.516 256 Y HA -0.047 4.504 4.550 0.000 0.000 0.291 256 Y C 2.574 178.421 175.900 -0.088 0.000 1.131 256 Y CA 0.991 59.060 58.100 -0.052 0.000 1.281 256 Y CB -0.961 37.553 38.460 0.090 0.000 1.013 256 Y HN -0.141 nan 8.280 nan 0.000 0.554 257 K N 0.030 120.469 120.400 0.066 0.000 2.155 257 K HA -0.121 4.199 4.320 0.000 0.000 0.203 257 K C 2.144 178.715 176.600 -0.049 0.000 1.052 257 K CA 1.203 57.503 56.287 0.022 0.000 0.948 257 K CB -0.223 32.298 32.500 0.036 0.000 0.728 257 K HN 0.459 nan 8.250 nan 0.000 0.448 258 Q N -0.054 119.670 119.800 -0.127 0.000 2.096 258 Q HA -0.059 4.281 4.340 0.000 0.000 0.197 258 Q C 2.137 177.995 176.000 -0.237 0.000 0.964 258 Q CA 1.327 57.021 55.803 -0.181 0.000 0.838 258 Q CB -0.387 28.218 28.738 -0.222 0.000 0.906 258 Q HN 0.307 nan 8.270 nan 0.000 0.444 259 L N 2.120 123.136 121.223 -0.345 0.000 2.010 259 L HA -0.179 4.161 4.340 0.000 0.000 0.219 259 L C -0.499 176.270 176.870 -0.170 0.000 1.077 259 L CA 2.409 57.051 54.840 -0.331 0.000 0.773 259 L CB -1.478 40.370 42.059 -0.353 0.000 0.892 259 L HN 0.328 nan 8.230 nan 0.000 0.436 260 P HA -0.043 nan 4.420 nan 0.000 0.245 260 P C 0.045 177.307 177.300 -0.064 0.000 1.212 260 P CA 0.360 63.420 63.100 -0.066 0.000 0.774 260 P CB 0.162 31.839 31.700 -0.039 0.000 0.999 261 Q N 1.381 121.132 119.800 -0.081 0.000 2.221 261 Q HA 0.118 4.458 4.340 0.000 0.000 0.242 261 Q C 0.540 176.500 176.000 -0.068 0.000 0.940 261 Q CA -0.260 55.505 55.803 -0.063 0.000 0.896 261 Q CB 1.130 29.834 28.738 -0.056 0.000 1.226 261 Q HN 0.340 nan 8.270 nan 0.000 0.463 262 D N 0.469 120.842 120.400 -0.045 0.000 2.390 262 D HA -0.110 4.530 4.640 0.000 0.000 0.236 262 D C 0.956 177.229 176.300 -0.046 0.000 1.189 262 D CA -0.274 53.704 54.000 -0.037 0.000 0.887 262 D CB 1.158 41.947 40.800 -0.017 0.000 1.198 262 D HN 0.328 nan 8.370 nan 0.000 0.444 263 L N 2.186 123.388 121.223 -0.035 0.000 2.131 263 L HA -0.007 4.333 4.340 0.000 0.000 0.210 263 L C 2.448 179.349 176.870 0.052 0.000 1.092 263 L CA 2.211 57.024 54.840 -0.045 0.000 0.759 263 L CB -0.834 41.235 42.059 0.018 0.000 0.903 263 L HN 0.755 nan 8.230 nan 0.000 0.435 264 G N -1.913 106.937 108.800 0.083 0.000 2.453 264 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 264 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 264 G C 1.428 176.411 174.900 0.139 0.000 1.201 264 G CA 1.178 46.355 45.100 0.127 0.000 0.784 264 G HN 0.403 nan 8.290 nan 0.000 0.545 265 T N 1.955 116.554 114.554 0.074 0.000 2.746 265 T HA -0.014 4.336 4.350 0.000 0.000 0.267 265 T C 2.764 177.523 174.700 0.098 0.000 1.039 265 T CA 1.594 63.748 62.100 0.090 0.000 1.142 265 T CB -0.470 68.412 68.868 0.023 0.000 0.866 265 T HN 0.383 nan 8.240 nan 0.000 0.444 266 A N 0.531 123.344 122.820 -0.013 0.000 1.940 266 A HA -0.117 4.203 4.320 0.000 0.000 0.219 266 A C 2.056 179.584 177.584 -0.094 0.000 1.176 266 A CA 1.437 53.404 52.037 -0.117 0.000 0.631 266 A CB -0.910 17.929 19.000 -0.268 0.000 0.814 266 A HN 0.540 nan 8.150 nan 0.000 0.446 267 Y N -2.510 117.815 120.300 0.041 0.000 2.420 267 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 267 Y C 2.143 178.068 175.900 0.041 0.000 1.119 267 Y CA 0.380 58.497 58.100 0.029 0.000 1.229 267 Y CB -0.791 37.685 38.460 0.026 0.000 1.026 267 Y HN 0.519 nan 8.280 nan 0.000 0.554 268 Y N 0.285 120.665 120.300 0.133 0.000 2.097 268 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 268 Y C 1.996 177.927 175.900 0.051 0.000 1.152 268 Y CA 1.755 59.898 58.100 0.072 0.000 1.136 268 Y CB -0.626 37.861 38.460 0.044 0.000 0.975 268 Y HN 0.009 nan 8.280 nan 0.000 0.498 269 L N -0.337 120.952 121.223 0.109 0.000 1.994 269 L HA -0.246 4.094 4.340 0.000 0.000 0.208 269 L C 2.682 179.511 176.870 -0.068 0.000 1.071 269 L CA 2.177 57.023 54.840 0.009 0.000 0.745 269 L CB -1.304 40.798 42.059 0.071 0.000 0.892 269 L HN 0.415 nan 8.230 nan 0.000 0.431 270 T N -3.260 111.282 114.554 -0.019 0.000 2.821 270 T HA -0.129 4.222 4.350 0.000 0.000 0.267 270 T C 1.981 176.672 174.700 -0.014 0.000 1.046 270 T CA 1.258 63.355 62.100 -0.005 0.000 1.139 270 T CB -0.500 68.377 68.868 0.016 0.000 0.871 270 T HN 0.432 nan 8.240 nan 0.000 0.454 271 S N 1.399 117.085 115.700 -0.023 0.000 2.387 271 S HA -0.109 4.361 4.470 0.000 0.000 0.226 271 S C 2.233 176.765 174.600 -0.113 0.000 1.026 271 S CA 0.826 58.996 58.200 -0.049 0.000 0.972 271 S CB -0.680 62.496 63.200 -0.040 0.000 0.814 271 S HN 0.603 nan 8.310 nan 0.000 0.477 272 Q N 1.450 121.120 119.800 -0.217 0.000 2.135 272 Q HA -0.100 4.240 4.340 0.000 0.000 0.204 272 Q C 2.172 178.103 176.000 -0.116 0.000 0.981 272 Q CA 1.570 57.237 55.803 -0.226 0.000 0.856 272 Q CB -0.472 28.021 28.738 -0.408 0.000 0.902 272 Q HN 0.725 nan 8.270 nan 0.000 0.425 273 A N -0.227 122.543 122.820 -0.083 0.000 1.970 273 A HA -0.099 4.222 4.320 0.000 0.000 0.216 273 A C 1.923 179.489 177.584 -0.030 0.000 1.170 273 A CA 0.851 52.864 52.037 -0.041 0.000 0.645 273 A CB -0.268 18.719 19.000 -0.021 0.000 0.816 273 A HN 0.347 nan 8.150 nan 0.000 0.447 274 M N -0.142 119.440 119.600 -0.030 0.000 2.073 274 M HA -0.137 4.344 4.480 0.000 0.000 0.258 274 M C 2.206 178.492 176.300 -0.023 0.000 1.070 274 M CA 1.499 56.786 55.300 -0.022 0.000 1.103 274 M CB -1.450 31.139 32.600 -0.017 0.000 1.321 274 M HN 0.234 nan 8.290 nan 0.000 0.405 275 V N 0.550 120.444 119.914 -0.033 0.000 2.343 275 V HA -0.255 3.865 4.120 0.000 0.000 0.247 275 V C 2.020 178.101 176.094 -0.021 0.000 1.051 275 V CA 1.835 64.118 62.300 -0.028 0.000 1.036 275 V CB -0.780 31.018 31.823 -0.041 0.000 0.654 275 V HN 0.345 nan 8.190 nan 0.000 0.451 276 D N -0.179 120.206 120.400 -0.025 0.000 2.144 276 D HA -0.174 4.466 4.640 0.000 0.000 0.199 276 D C 2.055 178.350 176.300 -0.009 0.000 0.984 276 D CA 1.516 55.507 54.000 -0.015 0.000 0.834 276 D CB -0.482 40.307 40.800 -0.017 0.000 0.955 276 D HN 0.572 nan 8.370 nan 0.000 0.465 277 N N 0.079 118.772 118.700 -0.012 0.000 2.149 277 N HA -0.115 4.625 4.740 0.000 0.000 0.188 277 N C 1.863 177.374 175.510 0.000 0.000 1.019 277 N CA 0.426 53.471 53.050 -0.010 0.000 0.857 277 N CB 0.001 38.477 38.487 -0.017 0.000 0.997 277 N HN 0.083 nan 8.380 nan 0.000 0.426 278 L N -0.081 121.142 121.223 0.001 0.000 2.217 278 L HA 0.008 4.348 4.340 0.000 0.000 0.211 278 L C 2.085 178.964 176.870 0.015 0.000 1.107 278 L CA 0.593 55.439 54.840 0.010 0.000 0.783 278 L CB -0.182 41.881 42.059 0.005 0.000 0.919 278 L HN 0.244 nan 8.230 nan 0.000 0.442 279 A N -0.554 122.271 122.820 0.010 0.000 2.251 279 A HA 0.217 4.537 4.320 0.000 0.000 0.209 279 A C 0.953 178.547 177.584 0.017 0.000 1.187 279 A CA -0.098 51.946 52.037 0.012 0.000 0.823 279 A CB -0.192 18.812 19.000 0.007 0.000 0.846 279 A HN 0.206 nan 8.150 nan 0.000 0.486 280 L N -0.469 120.765 121.223 0.019 0.000 2.395 280 L HA 0.253 4.593 4.340 0.000 0.000 0.269 280 L C 1.502 178.396 176.870 0.039 0.000 1.133 280 L CA -0.661 54.194 54.840 0.026 0.000 0.812 280 L CB 0.718 42.789 42.059 0.020 0.000 1.125 280 L HN 0.304 nan 8.230 nan 0.000 0.452 281 R N 0.406 120.932 120.500 0.043 0.000 2.091 281 R HA -0.154 4.186 4.340 0.000 0.000 0.238 281 R C 1.101 177.454 176.300 0.088 0.000 1.136 281 R CA 1.423 57.555 56.100 0.053 0.000 0.959 281 R CB -0.151 30.175 30.300 0.044 0.000 0.856 281 R HN 0.621 nan 8.270 nan 0.000 0.437 282 D N -0.488 119.978 120.400 0.110 0.000 2.312 282 D HA -0.035 4.605 4.640 0.000 0.000 0.211 282 D C 1.766 178.203 176.300 0.229 0.000 0.964 282 D CA 1.102 55.236 54.000 0.224 0.000 0.877 282 D CB -0.189 40.713 40.800 0.170 0.000 0.924 282 D HN 0.407 nan 8.370 nan 0.000 0.515 283 G N 0.444 109.313 108.800 0.116 0.000 2.404 283 G HA2 -0.211 3.749 3.960 0.000 0.000 0.213 283 G HA3 -0.211 3.749 3.960 0.000 0.000 0.213 283 G C 1.565 176.532 174.900 0.112 0.000 1.189 283 G CA 0.252 45.408 45.100 0.093 0.000 0.796 283 G HN 0.099 nan 8.290 nan 0.000 0.532 284 Q N 0.346 120.197 119.800 0.085 0.000 2.084 284 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 284 Q C 2.377 178.423 176.000 0.078 0.000 0.978 284 Q CA 1.603 57.448 55.803 0.070 0.000 0.844 284 Q CB -0.502 28.264 28.738 0.047 0.000 0.898 284 Q HN 0.592 nan 8.270 nan 0.000 0.426 285 E N 0.263 120.515 120.200 0.087 0.000 2.049 285 E HA -0.151 4.199 4.350 0.000 0.000 0.198 285 E C 1.969 178.602 176.600 0.055 0.000 1.007 285 E CA 1.888 58.317 56.400 0.049 0.000 0.809 285 E CB -0.911 28.811 29.700 0.036 0.000 0.749 285 E HN 0.362 nan 8.360 nan 0.000 0.450 286 G N 0.077 109.007 108.800 0.216 0.000 2.450 286 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 286 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 286 G C 1.752 176.768 174.900 0.194 0.000 1.130 286 G CA 1.029 46.291 45.100 0.271 0.000 0.760 286 G HN 0.354 nan 8.290 nan 0.000 0.557 287 I N 0.254 120.919 120.570 0.160 0.000 2.339 287 I HA -0.061 4.109 4.170 0.000 0.000 0.245 287 I C 2.973 179.189 176.117 0.166 0.000 1.096 287 I CA 1.114 62.513 61.300 0.164 0.000 1.408 287 I CB -0.209 37.856 38.000 0.108 0.000 1.092 287 I HN 0.049 nan 8.210 nan 0.000 0.423 288 T N 0.862 115.473 114.554 0.095 0.000 2.652 288 T HA -0.236 4.114 4.350 0.000 0.000 0.267 288 T C 2.046 176.769 174.700 0.037 0.000 1.039 288 T CA 1.673 63.805 62.100 0.053 0.000 1.153 288 T CB -0.439 68.441 68.868 0.021 0.000 0.863 288 T HN 0.455 nan 8.240 nan 0.000 0.428 289 A N 0.913 123.746 122.820 0.022 0.000 1.908 289 A HA -0.093 4.227 4.320 0.000 0.000 0.218 289 A C 2.034 179.641 177.584 0.037 0.000 1.181 289 A CA 1.681 53.711 52.037 -0.012 0.000 0.627 289 A CB -0.984 17.969 19.000 -0.078 0.000 0.818 289 A HN 0.506 nan 8.150 nan 0.000 0.445 290 F N 0.509 120.448 119.950 -0.017 0.000 2.084 290 F HA -0.105 4.422 4.527 0.000 0.000 0.296 290 F C 1.914 177.711 175.800 -0.004 0.000 1.111 290 F CA 1.841 59.840 58.000 -0.001 0.000 1.224 290 F CB -0.358 38.655 39.000 0.022 0.000 0.991 290 F HN 0.134 nan 8.300 nan 0.000 0.471 291 L N -0.150 121.038 121.223 -0.057 0.000 2.093 291 L HA -0.187 4.153 4.340 0.000 0.000 0.208 291 L C 1.982 178.767 176.870 -0.141 0.000 1.085 291 L CA 1.265 56.031 54.840 -0.125 0.000 0.755 291 L CB -0.740 41.340 42.059 0.035 0.000 0.904 291 L HN 0.224 nan 8.230 nan 0.000 0.435 292 Q N 0.242 119.986 119.800 -0.094 0.000 2.322 292 Q HA 0.030 4.370 4.340 0.000 0.000 0.203 292 Q C -0.225 175.709 176.000 -0.108 0.000 0.923 292 Q CA -0.135 55.617 55.803 -0.084 0.000 0.949 292 Q CB 0.237 28.943 28.738 -0.052 0.000 1.039 292 Q HN 0.241 nan 8.270 nan 0.000 0.496 293 K N 1.449 121.749 120.400 -0.167 0.000 3.311 293 K HA -0.251 4.070 4.320 0.000 0.000 0.270 293 K C -0.359 176.181 176.600 -0.100 0.000 0.927 293 K CA 0.781 56.969 56.287 -0.164 0.000 0.706 293 K CB -1.351 31.055 32.500 -0.157 0.000 1.418 293 K HN 0.418 nan 8.250 nan 0.000 0.459 294 R N -1.179 119.271 120.500 -0.083 0.000 2.905 294 R HA 0.496 4.836 4.340 0.000 0.000 0.260 294 R C -0.985 175.270 176.300 -0.075 0.000 1.086 294 R CA -1.311 54.746 56.100 -0.072 0.000 0.978 294 R CB 0.891 31.149 30.300 -0.071 0.000 1.215 294 R HN -0.126 nan 8.270 nan 0.000 0.480 295 K N 1.864 122.213 120.400 -0.086 0.000 2.416 295 K HA 0.185 4.505 4.320 0.000 0.000 0.283 295 K C -2.021 174.457 176.600 -0.203 0.000 1.037 295 K CA -1.249 54.969 56.287 -0.116 0.000 0.995 295 K CB 0.569 33.009 32.500 -0.101 0.000 0.938 295 K HN 0.436 nan 8.250 nan 0.000 0.475 296 P HA 0.135 nan 4.420 nan 0.000 0.284 296 P C -1.014 175.797 177.300 -0.814 0.000 1.253 296 P CA -0.500 62.249 63.100 -0.586 0.000 0.800 296 P CB 1.170 32.390 31.700 -0.801 0.000 0.961 297 V N 3.010 122.489 119.914 -0.725 0.000 2.444 297 V HA 0.313 4.433 4.120 0.000 0.000 0.294 297 V C -0.447 175.340 176.094 -0.512 0.000 1.022 297 V CA -0.576 61.395 62.300 -0.548 0.000 0.850 297 V CB 0.970 32.643 31.823 -0.249 0.000 0.992 297 V HN 0.527 nan 8.190 nan 0.000 0.426 298 W N 2.413 123.618 121.300 -0.158 0.000 2.315 298 W HA 0.496 5.156 4.660 0.000 0.000 0.316 298 W C 1.198 177.439 176.519 -0.463 0.000 1.211 298 W CA -0.459 56.663 57.345 -0.372 0.000 1.201 298 W CB 1.092 30.211 29.460 -0.567 0.000 1.184 298 W HN 0.490 nan 8.180 nan 0.000 0.544 299 S N 0.515 116.134 115.700 -0.136 0.000 2.503 299 S HA -0.009 4.461 4.470 0.000 0.000 0.215 299 S C 0.109 174.732 174.600 0.038 0.000 1.003 299 S CA -0.094 58.082 58.200 -0.040 0.000 0.910 299 S CB -0.406 62.803 63.200 0.016 0.000 0.790 299 S HN 0.518 nan 8.310 nan 0.000 0.514 300 H N 0.000 119.150 119.070 0.133 0.000 2.539 300 H HA 0.000 4.556 4.556 0.000 0.000 0.296 300 H CA 0.000 56.094 56.048 0.076 0.000 1.023 300 H CB 0.000 29.803 29.762 0.069 0.000 1.292 300 H HN 0.000 nan 8.280 nan 0.000 0.496