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 3cwb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAPNIRKSHP LLKMINNSLI DLPAPSNISA WWNFGSLLAV CLMTQILTGL DATA SEQUENCE LLAMHYTADT SLAFSSVAHT CRNVQYGWLI RNLHANGASF FFICIFLHIG DATA SEQUENCE RGLYYGSYLY KETWNTGVIL LLTLMATAFV GYVLPWGQMS FWGATVITNL DATA SEQUENCE FSAIPYIGHT LVEWAWGGFS VDNPTLTRFF ALHFLLPFAI AGITIIHLTF DATA SEQUENCE LHESGSNNPL GISSDSDKIP FHPYYSFKDI LGLTLMLTPF LTLALFSPNL DATA SEQUENCE LGDPENFTPA NPLVTPPHIK PEWYFLFAYA ILRSIPNKLG GVLALAASVL DATA SEQUENCE ILFLIPFLHK SKQRTMTFRP LSQTLFWLLV ANLLILTWIG SQPVEHPFII DATA SEQUENCE IGQMASLSYF TILLILFPTI GTLENKMLNY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 A N 1.759 124.578 122.820 -0.002 0.000 2.393 2 A HA 0.820 5.140 4.320 -0.000 0.000 0.306 2 A C -2.379 175.208 177.584 0.004 0.000 1.050 2 A CA -1.182 50.856 52.037 0.002 0.000 0.724 2 A CB 1.165 20.168 19.000 0.004 0.000 1.248 2 A HN 0.671 nan 8.150 nan 0.000 0.424 3 P HA -0.094 nan 4.420 nan 0.000 0.205 3 P C -0.013 177.291 177.300 0.007 0.000 1.193 3 P CA 0.983 64.086 63.100 0.005 0.000 0.929 3 P CB -0.414 31.289 31.700 0.004 0.000 0.772 4 N N 0.523 119.227 118.700 0.007 0.000 2.530 4 N HA 0.038 4.778 4.740 -0.000 0.000 0.277 4 N C 0.587 176.106 175.510 0.016 0.000 1.168 4 N CA -0.381 52.673 53.050 0.008 0.000 0.979 4 N CB 0.571 39.061 38.487 0.004 0.000 1.141 4 N HN 0.011 nan 8.380 nan 0.000 0.459 5 I N 0.078 120.661 120.570 0.021 0.000 3.784 5 I HA 0.116 4.286 4.170 -0.000 0.000 0.314 5 I C 1.408 177.546 176.117 0.034 0.000 1.401 5 I CA 0.415 61.742 61.300 0.045 0.000 1.254 5 I CB -1.464 36.570 38.000 0.057 0.000 1.165 5 I HN 0.685 nan 8.210 nan 0.000 0.420 6 R N 0.870 121.379 120.500 0.014 0.000 2.487 6 R HA 0.180 4.520 4.340 -0.000 0.000 0.272 6 R C 1.112 177.414 176.300 0.002 0.000 0.928 6 R CA 0.175 56.269 56.100 -0.010 0.000 1.077 6 R CB 0.721 31.005 30.300 -0.027 0.000 1.265 6 R HN 0.164 nan 8.270 nan 0.000 0.537 7 K N -0.889 119.522 120.400 0.018 0.000 2.440 7 K HA 0.119 4.439 4.320 -0.000 0.000 0.207 7 K C 1.052 177.668 176.600 0.025 0.000 1.112 7 K CA 0.516 56.812 56.287 0.015 0.000 1.036 7 K CB 1.342 33.847 32.500 0.008 0.000 0.935 7 K HN 0.022 nan 8.250 nan 0.000 0.564 8 S N -0.675 115.050 115.700 0.041 0.000 2.578 8 S HA 0.077 4.547 4.470 -0.000 0.000 0.228 8 S C 0.368 174.998 174.600 0.049 0.000 1.022 8 S CA -0.406 57.813 58.200 0.032 0.000 0.967 8 S CB -0.073 63.136 63.200 0.016 0.000 0.914 8 S HN 0.173 nan 8.310 nan 0.000 0.515 9 H N 4.804 123.864 119.070 -0.017 0.000 2.864 9 H HA 0.276 4.832 4.556 -0.000 0.000 0.281 9 H C -1.928 173.388 175.328 -0.019 0.000 1.093 9 H CA -1.541 54.496 56.048 -0.018 0.000 1.453 9 H CB 1.469 31.219 29.762 -0.020 0.000 1.462 9 H HN 0.146 nan 8.280 nan 0.000 0.480 10 P HA -0.127 nan 4.420 nan 0.000 0.231 10 P C 0.862 178.235 177.300 0.120 0.000 1.154 10 P CA 0.794 63.932 63.100 0.063 0.000 0.762 10 P CB 0.518 32.212 31.700 -0.009 0.000 0.790 11 L N -2.084 119.303 121.223 0.274 0.000 2.775 11 L HA 0.111 4.451 4.340 -0.000 0.000 0.175 11 L C 2.176 179.053 176.870 0.011 0.000 1.110 11 L CA -0.080 54.843 54.840 0.138 0.000 0.862 11 L CB -0.856 41.298 42.059 0.159 0.000 1.381 11 L HN -0.196 nan 8.230 nan 0.000 0.499 12 L N 1.345 122.485 121.223 -0.139 0.000 2.129 12 L HA -0.257 4.082 4.340 -0.000 0.000 0.212 12 L C 2.488 179.309 176.870 -0.081 0.000 1.087 12 L CA 1.876 56.581 54.840 -0.225 0.000 0.757 12 L CB -0.641 41.157 42.059 -0.434 0.000 0.896 12 L HN 0.199 nan 8.230 nan 0.000 0.434 13 K N -1.082 119.318 120.400 0.000 0.000 2.103 13 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 13 K C 2.008 178.599 176.600 -0.015 0.000 1.048 13 K CA 1.814 58.104 56.287 0.005 0.000 0.930 13 K CB -0.134 32.386 32.500 0.033 0.000 0.716 13 K HN 0.346 nan 8.250 nan 0.000 0.444 14 M N 0.526 120.118 119.600 -0.014 0.000 2.077 14 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 14 M C 2.196 178.469 176.300 -0.044 0.000 1.070 14 M CA 1.520 56.807 55.300 -0.021 0.000 1.125 14 M CB -0.264 32.328 32.600 -0.013 0.000 1.339 14 M HN 0.135 nan 8.290 nan 0.000 0.409 15 I N 0.472 121.005 120.570 -0.062 0.000 2.567 15 I HA -0.279 3.891 4.170 -0.000 0.000 0.257 15 I C 1.930 177.989 176.117 -0.096 0.000 1.184 15 I CA 1.181 62.430 61.300 -0.086 0.000 1.451 15 I CB -0.636 37.305 38.000 -0.098 0.000 1.089 15 I HN 0.435 nan 8.210 nan 0.000 0.441 16 N N 0.566 119.219 118.700 -0.078 0.000 2.405 16 N HA -0.106 4.634 4.740 -0.000 0.000 0.175 16 N C 1.438 176.914 175.510 -0.055 0.000 1.051 16 N CA 0.646 53.654 53.050 -0.070 0.000 0.899 16 N CB 0.039 38.491 38.487 -0.057 0.000 1.000 16 N HN 0.040 nan 8.380 nan 0.000 0.451 17 N N -1.050 117.620 118.700 -0.051 0.000 2.373 17 N HA 0.070 4.810 4.740 -0.000 0.000 0.181 17 N C 0.273 175.737 175.510 -0.077 0.000 1.082 17 N CA 0.716 53.738 53.050 -0.046 0.000 0.885 17 N CB 0.272 38.745 38.487 -0.025 0.000 0.977 17 N HN 0.317 nan 8.380 nan 0.000 0.462 18 S N -2.006 113.639 115.700 -0.092 0.000 2.787 18 S HA 0.316 4.786 4.470 -0.000 0.000 0.255 18 S C 0.692 175.158 174.600 -0.224 0.000 1.051 18 S CA -0.424 57.697 58.200 -0.132 0.000 1.124 18 S CB 0.345 63.563 63.200 0.029 0.000 1.104 18 S HN 0.120 nan 8.310 nan 0.000 0.623 19 L N 0.179 121.263 121.223 -0.232 0.000 3.515 19 L HA 0.547 4.887 4.340 -0.000 0.000 0.322 19 L C 0.658 177.392 176.870 -0.226 0.000 1.225 19 L CA 0.249 54.849 54.840 -0.399 0.000 1.104 19 L CB 0.552 42.417 42.059 -0.323 0.000 1.506 19 L HN 0.265 nan 8.230 nan 0.000 0.624 20 I N -1.275 119.253 120.570 -0.069 0.000 3.814 20 I HA 0.061 4.230 4.170 -0.000 0.000 0.264 20 I C 0.654 176.844 176.117 0.122 0.000 1.145 20 I CA 0.274 61.614 61.300 0.068 0.000 1.375 20 I CB 0.688 38.667 38.000 -0.035 0.000 1.638 20 I HN -0.026 nan 8.210 nan 0.000 0.432 21 D N 1.526 121.954 120.400 0.048 0.000 2.340 21 D HA 0.092 4.732 4.640 -0.000 0.000 0.220 21 D C 0.485 176.818 176.300 0.054 0.000 1.039 21 D CA 0.091 54.124 54.000 0.055 0.000 0.866 21 D CB 0.133 40.945 40.800 0.021 0.000 0.913 21 D HN -0.051 nan 8.370 nan 0.000 0.523 22 L N 1.902 123.148 121.223 0.039 0.000 2.628 22 L HA 0.140 4.480 4.340 -0.000 0.000 0.274 22 L C -2.373 174.550 176.870 0.088 0.000 1.209 22 L CA -1.129 53.713 54.840 0.002 0.000 0.930 22 L CB 0.135 42.151 42.059 -0.072 0.000 1.183 22 L HN -0.173 nan 8.230 nan 0.000 0.492 23 P HA 0.373 nan 4.420 nan 0.000 0.281 23 P C -1.394 175.945 177.300 0.063 0.000 1.252 23 P CA -0.170 62.971 63.100 0.068 0.000 0.778 23 P CB 1.226 32.946 31.700 0.032 0.000 0.895 24 A N 5.007 127.885 122.820 0.097 0.000 2.449 24 A HA 0.705 5.025 4.320 -0.000 0.000 0.302 24 A C -2.812 174.779 177.584 0.012 0.000 1.048 24 A CA -2.217 49.828 52.037 0.014 0.000 0.708 24 A CB 0.787 19.746 19.000 -0.069 0.000 1.274 24 A HN 0.283 nan 8.150 nan 0.000 0.410 25 P HA -0.008 nan 4.420 nan 0.000 0.262 25 P C 1.025 178.317 177.300 -0.013 0.000 1.182 25 P CA 0.667 63.710 63.100 -0.095 0.000 0.761 25 P CB 0.680 32.247 31.700 -0.222 0.000 0.795 26 S N 1.773 117.466 115.700 -0.012 0.000 2.469 26 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 26 S C 1.051 175.630 174.600 -0.034 0.000 0.998 26 S CA 0.949 59.133 58.200 -0.027 0.000 0.957 26 S CB -0.778 62.372 63.200 -0.083 0.000 0.764 26 S HN 0.615 nan 8.310 nan 0.000 0.514 27 N N 1.575 120.236 118.700 -0.065 0.000 2.282 27 N HA 0.144 4.884 4.740 -0.000 0.000 0.240 27 N C 0.162 175.565 175.510 -0.178 0.000 1.182 27 N CA -0.494 52.501 53.050 -0.092 0.000 0.874 27 N CB -0.292 38.139 38.487 -0.093 0.000 1.126 27 N HN 0.631 nan 8.380 nan 0.000 0.516 28 I N 0.024 120.436 120.570 -0.263 0.000 2.648 28 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 28 I C 1.144 177.173 176.117 -0.148 0.000 1.153 28 I CA -0.764 60.184 61.300 -0.586 0.000 1.426 28 I CB 0.714 38.104 38.000 -1.017 0.000 1.381 28 I HN 0.033 nan 8.210 nan 0.000 0.571 29 S N 4.983 120.661 115.700 -0.037 0.000 2.329 29 S HA 0.363 4.833 4.470 -0.000 0.000 0.234 29 S C 1.270 175.998 174.600 0.214 0.000 1.288 29 S CA 0.013 58.324 58.200 0.186 0.000 0.988 29 S CB 0.285 63.709 63.200 0.372 0.000 0.924 29 S HN 0.878 nan 8.310 nan 0.000 0.479 30 A N -1.194 121.697 122.820 0.118 0.000 2.147 30 A HA 0.271 4.591 4.320 -0.000 0.000 0.211 30 A C 1.483 179.002 177.584 -0.108 0.000 1.160 30 A CA -0.203 51.779 52.037 -0.091 0.000 0.781 30 A CB -0.906 17.927 19.000 -0.278 0.000 0.842 30 A HN 0.815 nan 8.150 nan 0.000 0.475 31 W N -1.524 119.962 121.300 0.311 0.000 3.077 31 W HA 0.055 4.714 4.660 -0.000 0.000 0.245 31 W C 1.483 178.120 176.519 0.196 0.000 1.316 31 W CA -0.348 57.203 57.345 0.343 0.000 1.537 31 W CB -0.093 29.489 29.460 0.204 0.000 1.131 31 W HN 0.471 nan 8.180 nan 0.000 0.695 32 W N -0.002 121.410 121.300 0.186 0.000 3.114 32 W HA -0.008 4.652 4.660 -0.000 0.000 0.279 32 W C 0.919 177.490 176.519 0.086 0.000 1.277 32 W CA 0.107 57.530 57.345 0.129 0.000 1.630 32 W CB -0.214 29.249 29.460 0.004 0.000 1.087 32 W HN -0.082 nan 8.180 nan 0.000 0.637 33 N N 0.779 119.540 118.700 0.102 0.000 2.142 33 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 33 N C 1.283 176.710 175.510 -0.138 0.000 1.023 33 N CA 1.377 54.375 53.050 -0.085 0.000 0.852 33 N CB -1.138 37.166 38.487 -0.306 0.000 0.998 33 N HN -0.065 nan 8.380 nan 0.000 0.424 34 F N 1.162 121.142 119.950 0.049 0.000 2.214 34 F HA -0.168 4.359 4.527 -0.000 0.000 0.302 34 F C 2.402 178.112 175.800 -0.150 0.000 1.063 34 F CA 1.181 59.160 58.000 -0.035 0.000 1.319 34 F CB -1.177 37.859 39.000 0.060 0.000 1.046 34 F HN 0.098 nan 8.300 nan 0.000 0.505 35 G N 0.004 108.869 108.800 0.109 0.000 2.545 35 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 35 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 35 G C 1.798 176.636 174.900 -0.104 0.000 1.218 35 G CA 1.620 46.679 45.100 -0.067 0.000 0.787 35 G HN 0.448 nan 8.290 nan 0.000 0.571 36 S N 1.274 116.975 115.700 0.002 0.000 2.359 36 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 36 S C 2.360 176.901 174.600 -0.099 0.000 1.038 36 S CA 1.531 59.725 58.200 -0.010 0.000 1.051 36 S CB -0.833 62.409 63.200 0.070 0.000 0.944 36 S HN 0.281 nan 8.310 nan 0.000 0.433 37 L N 1.186 122.339 121.223 -0.116 0.000 2.054 37 L HA -0.213 4.127 4.340 -0.000 0.000 0.220 37 L C 2.737 179.424 176.870 -0.305 0.000 1.081 37 L CA 1.623 56.366 54.840 -0.161 0.000 0.780 37 L CB -0.914 41.034 42.059 -0.185 0.000 0.893 37 L HN 0.289 nan 8.230 nan 0.000 0.438 38 L N -0.751 120.234 121.223 -0.397 0.000 2.042 38 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 38 L C 2.855 179.413 176.870 -0.521 0.000 1.076 38 L CA 1.373 55.837 54.840 -0.626 0.000 0.749 38 L CB -0.651 41.045 42.059 -0.605 0.000 0.893 38 L HN 0.306 nan 8.230 nan 0.000 0.432 39 A N -0.586 122.054 122.820 -0.300 0.000 1.858 39 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 39 A C 2.292 179.778 177.584 -0.163 0.000 1.190 39 A CA 1.786 53.709 52.037 -0.191 0.000 0.617 39 A CB -0.950 17.986 19.000 -0.106 0.000 0.827 39 A HN 0.173 nan 8.150 nan 0.000 0.443 40 V N -0.991 118.843 119.914 -0.134 0.000 2.392 40 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 40 V C 2.651 178.681 176.094 -0.107 0.000 1.059 40 V CA 1.950 64.198 62.300 -0.086 0.000 1.051 40 V CB -1.094 30.700 31.823 -0.048 0.000 0.658 40 V HN 0.776 nan 8.190 nan 0.000 0.455 41 C N -0.651 118.523 119.300 -0.211 0.000 2.436 41 C HA -0.156 4.304 4.460 -0.000 0.000 0.277 41 C C 2.633 177.525 174.990 -0.163 0.000 1.241 41 C CA 1.519 60.377 59.018 -0.266 0.000 1.721 41 C CB -0.911 26.366 27.740 -0.771 0.000 2.043 41 C HN 0.611 nan 8.230 nan 0.000 0.472 42 L N 0.762 121.863 121.223 -0.203 0.000 1.955 42 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 42 L C 2.427 179.315 176.870 0.030 0.000 1.072 42 L CA 2.339 57.235 54.840 0.094 0.000 0.755 42 L CB -0.851 41.237 42.059 0.050 0.000 0.888 42 L HN 0.348 nan 8.230 nan 0.000 0.432 43 M N -1.352 118.239 119.600 -0.015 0.000 2.255 43 M HA -0.266 4.214 4.480 -0.000 0.000 0.259 43 M C 2.154 178.457 176.300 0.005 0.000 1.071 43 M CA 2.259 57.558 55.300 -0.003 0.000 1.074 43 M CB -0.556 32.037 32.600 -0.011 0.000 1.384 43 M HN 0.467 nan 8.290 nan 0.000 0.415 44 T N -0.886 113.669 114.554 0.002 0.000 2.937 44 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 44 T C 1.812 176.546 174.700 0.057 0.000 1.051 44 T CA 0.835 62.945 62.100 0.016 0.000 1.141 44 T CB 0.108 68.969 68.868 -0.010 0.000 0.879 44 T HN 0.287 nan 8.240 nan 0.000 0.459 45 Q N 0.792 120.635 119.800 0.071 0.000 2.096 45 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 45 Q C 2.331 178.403 176.000 0.120 0.000 0.982 45 Q CA 1.313 57.169 55.803 0.088 0.000 0.850 45 Q CB -0.569 28.185 28.738 0.027 0.000 0.901 45 Q HN 0.573 nan 8.270 nan 0.000 0.422 46 I N 0.172 120.746 120.570 0.007 0.000 2.264 46 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 46 I C 2.210 178.309 176.117 -0.031 0.000 1.111 46 I CA 0.584 61.834 61.300 -0.084 0.000 1.382 46 I CB -0.202 37.727 38.000 -0.118 0.000 1.060 46 I HN 0.143 nan 8.210 nan 0.000 0.418 47 L N 0.466 121.703 121.223 0.023 0.000 1.988 47 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 47 L C 2.894 179.783 176.870 0.032 0.000 1.071 47 L CA 2.537 57.394 54.840 0.029 0.000 0.744 47 L CB -0.889 41.190 42.059 0.033 0.000 0.893 47 L HN 0.418 nan 8.230 nan 0.000 0.433 48 T N -3.459 111.143 114.554 0.078 0.000 2.778 48 T HA -0.150 4.200 4.350 -0.000 0.000 0.269 48 T C 1.921 176.585 174.700 -0.060 0.000 1.050 48 T CA 1.120 63.268 62.100 0.080 0.000 1.137 48 T CB -1.397 67.607 68.868 0.228 0.000 0.860 48 T HN 0.406 nan 8.240 nan 0.000 0.468 49 G N 1.654 110.420 108.800 -0.058 0.000 2.433 49 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 49 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 49 G C 1.527 176.299 174.900 -0.214 0.000 1.186 49 G CA 0.826 45.757 45.100 -0.282 0.000 0.779 49 G HN 0.518 nan 8.290 nan 0.000 0.543 50 L N -0.066 121.071 121.223 -0.144 0.000 1.976 50 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 50 L C 2.958 179.850 176.870 0.037 0.000 1.071 50 L CA 0.768 55.567 54.840 -0.068 0.000 0.746 50 L CB -0.654 41.409 42.059 0.007 0.000 0.890 50 L HN 0.166 nan 8.230 nan 0.000 0.432 51 L N -0.575 120.674 121.223 0.043 0.000 2.085 51 L HA -0.332 4.007 4.340 -0.000 0.000 0.218 51 L C 2.575 179.542 176.870 0.162 0.000 1.080 51 L CA 1.447 56.347 54.840 0.100 0.000 0.776 51 L CB -0.546 41.549 42.059 0.061 0.000 0.891 51 L HN 0.314 nan 8.230 nan 0.000 0.437 52 L N -0.888 120.369 121.223 0.056 0.000 2.007 52 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 52 L C 2.815 179.796 176.870 0.185 0.000 1.073 52 L CA 1.526 56.408 54.840 0.069 0.000 0.744 52 L CB -0.951 41.031 42.059 -0.128 0.000 0.898 52 L HN 0.281 nan 8.230 nan 0.000 0.435 53 A N -0.339 122.579 122.820 0.163 0.000 2.148 53 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 53 A C 2.069 179.860 177.584 0.345 0.000 1.161 53 A CA 1.660 53.916 52.037 0.365 0.000 0.662 53 A CB -0.583 18.669 19.000 0.419 0.000 0.799 53 A HN 0.484 nan 8.150 nan 0.000 0.466 54 M N -1.723 118.017 119.600 0.233 0.000 2.659 54 M HA -0.004 4.476 4.480 -0.000 0.000 0.243 54 M C 0.832 177.034 176.300 -0.163 0.000 1.111 54 M CA 0.912 56.248 55.300 0.060 0.000 1.070 54 M CB -0.141 32.450 32.600 -0.016 0.000 1.525 54 M HN 0.593 nan 8.290 nan 0.000 0.517 55 H N -3.462 115.706 119.070 0.163 0.000 3.794 55 H HA 0.147 4.703 4.556 -0.000 0.000 0.258 55 H C -0.182 175.235 175.328 0.148 0.000 1.120 55 H CA -0.400 55.741 56.048 0.155 0.000 1.166 55 H CB 0.529 30.401 29.762 0.183 0.000 1.517 55 H HN 0.169 nan 8.280 nan 0.000 0.615 56 Y N 1.811 122.160 120.300 0.082 0.000 2.296 56 Y HA 0.354 4.904 4.550 -0.000 0.000 0.343 56 Y C -0.144 175.652 175.900 -0.172 0.000 1.292 56 Y CA 0.034 58.091 58.100 -0.071 0.000 1.490 56 Y CB 0.921 39.274 38.460 -0.178 0.000 1.359 56 Y HN -0.084 nan 8.280 nan 0.000 0.599 57 T N 4.116 118.084 114.554 -0.976 0.000 3.160 57 T HA 0.448 4.798 4.350 -0.000 0.000 0.344 57 T C -0.818 173.188 174.700 -1.158 0.000 0.981 57 T CA -0.282 61.341 62.100 -0.795 0.000 1.170 57 T CB 0.062 68.676 68.868 -0.423 0.000 1.016 57 T HN 0.826 nan 8.240 nan 0.000 0.492 58 A N 3.217 125.318 122.820 -1.198 0.000 2.618 58 A HA 0.381 4.701 4.320 -0.000 0.000 0.293 58 A C 0.417 177.713 177.584 -0.479 0.000 1.413 58 A CA 0.269 51.823 52.037 -0.804 0.000 1.074 58 A CB -0.293 18.497 19.000 -0.350 0.000 1.087 58 A HN 0.758 nan 8.150 nan 0.000 0.553 59 D N 2.781 122.879 120.400 -0.504 0.000 2.369 59 D HA 0.030 4.670 4.640 -0.000 0.000 0.212 59 D C 1.210 177.255 176.300 -0.425 0.000 1.326 59 D CA 0.465 54.227 54.000 -0.397 0.000 0.933 59 D CB 0.622 41.252 40.800 -0.282 0.000 1.516 59 D HN 0.503 nan 8.370 nan 0.000 0.557 60 T N 0.865 115.064 114.554 -0.591 0.000 2.719 60 T HA -0.389 3.961 4.350 -0.000 0.000 0.254 60 T C 1.753 176.323 174.700 -0.217 0.000 1.106 60 T CA 2.492 64.233 62.100 -0.598 0.000 1.146 60 T CB -0.962 67.685 68.868 -0.369 0.000 0.839 60 T HN 0.375 nan 8.240 nan 0.000 0.473 61 S N 0.801 116.409 115.700 -0.153 0.000 2.603 61 S HA 0.221 4.691 4.470 -0.000 0.000 0.229 61 S C 1.341 175.899 174.600 -0.071 0.000 0.972 61 S CA 0.688 58.842 58.200 -0.077 0.000 0.935 61 S CB -0.288 62.867 63.200 -0.074 0.000 0.769 61 S HN 0.542 nan 8.310 nan 0.000 0.536 62 L N -0.691 120.465 121.223 -0.112 0.000 3.515 62 L HA 0.542 4.882 4.340 -0.000 0.000 0.322 62 L C 2.017 178.836 176.870 -0.086 0.000 1.225 62 L CA 0.576 55.360 54.840 -0.093 0.000 1.104 62 L CB -0.341 41.632 42.059 -0.145 0.000 1.506 62 L HN 0.185 nan 8.230 nan 0.000 0.624 63 A N 0.340 123.095 122.820 -0.110 0.000 1.834 63 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 63 A C 2.126 179.839 177.584 0.214 0.000 1.203 63 A CA 2.095 54.105 52.037 -0.045 0.000 0.621 63 A CB -0.980 18.002 19.000 -0.029 0.000 0.841 63 A HN 0.347 nan 8.150 nan 0.000 0.446 64 F N 1.696 121.724 119.950 0.129 0.000 2.043 64 F HA -0.331 4.196 4.527 -0.000 0.000 0.297 64 F C 2.957 178.813 175.800 0.093 0.000 1.118 64 F CA 2.500 60.575 58.000 0.125 0.000 1.202 64 F CB -0.137 38.932 39.000 0.115 0.000 0.965 64 F HN 0.385 nan 8.300 nan 0.000 0.482 65 S N 0.008 115.954 115.700 0.410 0.000 2.387 65 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 65 S C 2.069 176.802 174.600 0.222 0.000 1.035 65 S CA 1.453 59.808 58.200 0.259 0.000 1.014 65 S CB -1.319 61.942 63.200 0.102 0.000 0.836 65 S HN 0.612 nan 8.310 nan 0.000 0.466 66 S N 1.928 117.722 115.700 0.156 0.000 2.368 66 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 66 S C 1.865 176.617 174.600 0.253 0.000 1.030 66 S CA 1.113 59.394 58.200 0.136 0.000 0.999 66 S CB -1.160 62.059 63.200 0.032 0.000 0.844 66 S HN 0.412 nan 8.310 nan 0.000 0.459 67 V N 2.603 122.665 119.914 0.248 0.000 2.407 67 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 67 V C 3.113 179.318 176.094 0.185 0.000 1.055 67 V CA 1.653 64.064 62.300 0.185 0.000 1.049 67 V CB -1.539 30.322 31.823 0.064 0.000 0.662 67 V HN 0.679 nan 8.190 nan 0.000 0.455 68 A N -0.383 122.581 122.820 0.239 0.000 1.929 68 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 68 A C 2.270 179.981 177.584 0.212 0.000 1.176 68 A CA 1.633 53.813 52.037 0.238 0.000 0.628 68 A CB -0.838 18.344 19.000 0.303 0.000 0.816 68 A HN 0.719 nan 8.150 nan 0.000 0.444 69 H N 0.382 119.528 119.070 0.126 0.000 2.353 69 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 69 H C 1.797 177.172 175.328 0.078 0.000 1.090 69 H CA 2.143 58.248 56.048 0.096 0.000 1.327 69 H CB -0.578 29.238 29.762 0.089 0.000 1.383 69 H HN 0.367 nan 8.280 nan 0.000 0.508 70 T N 0.461 115.133 114.554 0.197 0.000 2.720 70 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 70 T C 2.502 177.189 174.700 -0.022 0.000 1.037 70 T CA 1.438 63.562 62.100 0.040 0.000 1.144 70 T CB -0.643 68.290 68.868 0.107 0.000 0.864 70 T HN 0.458 nan 8.240 nan 0.000 0.444 71 C N 0.966 120.311 119.300 0.075 0.000 2.489 71 C HA 0.048 4.508 4.460 -0.000 0.000 0.279 71 C C 2.905 177.973 174.990 0.130 0.000 1.266 71 C CA 0.426 59.531 59.018 0.145 0.000 1.707 71 C CB -0.844 27.009 27.740 0.189 0.000 2.059 71 C HN 0.527 nan 8.230 nan 0.000 0.481 72 R N 1.033 121.572 120.500 0.065 0.000 2.090 72 R HA -0.002 4.338 4.340 -0.000 0.000 0.228 72 R C 1.642 177.915 176.300 -0.044 0.000 1.110 72 R CA 1.161 57.276 56.100 0.026 0.000 0.973 72 R CB -0.143 30.178 30.300 0.036 0.000 0.869 72 R HN 0.608 nan 8.270 nan 0.000 0.440 73 N N -0.460 118.139 118.700 -0.167 0.000 2.348 73 N HA 0.051 4.791 4.740 -0.000 0.000 0.183 73 N C -0.233 175.148 175.510 -0.214 0.000 1.094 73 N CA 0.216 53.131 53.050 -0.225 0.000 0.885 73 N CB 0.875 39.133 38.487 -0.382 0.000 1.065 73 N HN -0.084 nan 8.380 nan 0.000 0.472 74 V N 3.236 123.004 119.914 -0.243 0.000 2.530 74 V HA 0.053 4.173 4.120 -0.000 0.000 0.282 74 V C 0.710 176.717 176.094 -0.144 0.000 1.048 74 V CA -0.550 61.621 62.300 -0.214 0.000 0.997 74 V CB 1.137 32.724 31.823 -0.393 0.000 0.987 74 V HN 0.127 nan 8.190 nan 0.000 0.477 75 Q N 4.238 123.966 119.800 -0.121 0.000 2.264 75 Q HA -0.014 4.326 4.340 -0.000 0.000 0.296 75 Q C 0.232 176.132 176.000 -0.166 0.000 1.103 75 Q CA 0.554 56.246 55.803 -0.185 0.000 0.967 75 Q CB -0.236 28.449 28.738 -0.089 0.000 1.090 75 Q HN 0.858 nan 8.270 nan 0.000 0.379 76 Y N 0.170 120.411 120.300 -0.099 0.000 4.851 76 Y HA -0.375 4.175 4.550 -0.000 0.000 0.235 76 Y C 1.622 177.244 175.900 -0.463 0.000 0.998 76 Y CA 0.352 58.235 58.100 -0.362 0.000 1.980 76 Y CB -1.703 36.589 38.460 -0.280 0.000 1.561 76 Y HN 0.832 nan 8.280 nan 0.000 0.585 77 G N 1.326 110.024 108.800 -0.169 0.000 2.586 77 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 77 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 77 G C 1.348 176.172 174.900 -0.128 0.000 1.216 77 G CA 1.686 46.696 45.100 -0.150 0.000 0.786 77 G HN 0.791 nan 8.290 nan 0.000 0.583 78 W N 1.173 122.475 121.300 0.005 0.000 2.275 78 W HA -0.274 4.386 4.660 -0.000 0.000 0.321 78 W C 1.912 178.465 176.519 0.056 0.000 1.269 78 W CA 1.451 58.816 57.345 0.033 0.000 1.274 78 W CB -1.401 28.077 29.460 0.031 0.000 1.141 78 W HN 0.256 nan 8.180 nan 0.000 0.493 79 L N 1.996 122.524 121.223 -1.158 0.000 1.994 79 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 79 L C 2.620 179.276 176.870 -0.357 0.000 1.071 79 L CA 2.028 56.228 54.840 -1.066 0.000 0.745 79 L CB -1.260 39.971 42.059 -1.380 0.000 0.892 79 L HN 0.065 nan 8.230 nan 0.000 0.431 80 I N -0.434 119.962 120.570 -0.291 0.000 2.248 80 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 80 I C 2.780 178.894 176.117 -0.005 0.000 1.107 80 I CA 1.636 62.870 61.300 -0.111 0.000 1.373 80 I CB -0.509 37.438 38.000 -0.090 0.000 1.055 80 I HN 0.410 nan 8.210 nan 0.000 0.418 81 R N 1.550 122.061 120.500 0.018 0.000 2.070 81 R HA -0.172 4.168 4.340 -0.000 0.000 0.232 81 R C 2.063 178.452 176.300 0.148 0.000 1.138 81 R CA 2.004 58.161 56.100 0.095 0.000 0.936 81 R CB -0.367 29.998 30.300 0.108 0.000 0.839 81 R HN 0.435 nan 8.270 nan 0.000 0.429 82 N N 0.486 119.267 118.700 0.135 0.000 2.064 82 N HA -0.266 4.474 4.740 -0.000 0.000 0.200 82 N C 2.019 177.586 175.510 0.094 0.000 1.028 82 N CA 2.059 55.184 53.050 0.125 0.000 0.880 82 N CB -0.376 38.191 38.487 0.132 0.000 1.062 82 N HN 0.209 nan 8.380 nan 0.000 0.454 83 L N -0.045 121.222 121.223 0.073 0.000 2.013 83 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 83 L C 2.512 179.572 176.870 0.316 0.000 1.073 83 L CA 1.451 56.391 54.840 0.167 0.000 0.753 83 L CB -0.654 41.489 42.059 0.140 0.000 0.890 83 L HN 0.313 nan 8.230 nan 0.000 0.432 84 H N -0.309 118.857 119.070 0.160 0.000 2.299 84 H HA -0.121 4.435 4.556 -0.000 0.000 0.302 84 H C 2.175 177.630 175.328 0.212 0.000 1.078 84 H CA 1.608 57.758 56.048 0.170 0.000 1.323 84 H CB -0.059 29.770 29.762 0.112 0.000 1.381 84 H HN 0.286 nan 8.280 nan 0.000 0.498 85 A N 0.328 123.322 122.820 0.288 0.000 1.903 85 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 85 A C 2.132 179.870 177.584 0.256 0.000 1.191 85 A CA 2.378 54.557 52.037 0.238 0.000 0.638 85 A CB -0.756 18.371 19.000 0.212 0.000 0.823 85 A HN 0.710 nan 8.150 nan 0.000 0.451 86 N N -0.638 118.230 118.700 0.281 0.000 2.333 86 N HA 0.100 4.840 4.740 -0.000 0.000 0.178 86 N C 1.805 177.746 175.510 0.718 0.000 1.018 86 N CA 0.772 54.060 53.050 0.397 0.000 0.882 86 N CB -0.369 38.190 38.487 0.120 0.000 0.984 86 N HN 0.446 nan 8.380 nan 0.000 0.434 87 G N 1.103 110.354 108.800 0.751 0.000 2.505 87 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.220 87 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.220 87 G C 1.623 176.766 174.900 0.406 0.000 1.145 87 G CA 1.141 46.535 45.100 0.489 0.000 0.761 87 G HN 0.399 nan 8.290 nan 0.000 0.571 88 A N 0.912 123.890 122.820 0.264 0.000 1.869 88 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 88 A C 2.743 180.527 177.584 0.333 0.000 1.203 88 A CA 2.733 54.872 52.037 0.171 0.000 0.638 88 A CB -0.976 18.082 19.000 0.097 0.000 0.831 88 A HN 0.405 nan 8.150 nan 0.000 0.450 89 S N -0.849 115.136 115.700 0.475 0.000 2.363 89 S HA -0.205 4.265 4.470 -0.000 0.000 0.218 89 S C 1.673 176.702 174.600 0.715 0.000 1.035 89 S CA 1.537 60.164 58.200 0.711 0.000 1.043 89 S CB -0.855 62.880 63.200 0.892 0.000 0.986 89 S HN 0.677 nan 8.310 nan 0.000 0.423 90 F N 1.825 122.065 119.950 0.483 0.000 2.135 90 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 90 F C 1.854 177.768 175.800 0.189 0.000 1.074 90 F CA 1.384 59.555 58.000 0.285 0.000 1.262 90 F CB -0.565 38.430 39.000 -0.007 0.000 1.013 90 F HN 0.157 nan 8.300 nan 0.000 0.489 91 F N 0.057 120.034 119.950 0.045 0.000 2.031 91 F HA -0.182 4.345 4.527 -0.000 0.000 0.295 91 F C 2.184 177.787 175.800 -0.328 0.000 1.133 91 F CA 1.989 59.844 58.000 -0.241 0.000 1.188 91 F CB -1.273 37.572 39.000 -0.258 0.000 0.974 91 F HN -0.024 nan 8.300 nan 0.000 0.473 92 F N 0.349 120.303 119.950 0.007 0.000 2.154 92 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 92 F C 2.323 178.052 175.800 -0.119 0.000 1.087 92 F CA 1.572 59.382 58.000 -0.316 0.000 1.274 92 F CB -0.814 37.857 39.000 -0.548 0.000 1.009 92 F HN -0.018 nan 8.300 nan 0.000 0.485 93 I N -0.882 119.979 120.570 0.484 0.000 2.045 93 I HA -0.405 3.765 4.170 -0.000 0.000 0.233 93 I C 2.540 178.710 176.117 0.088 0.000 1.048 93 I CA 1.507 63.078 61.300 0.451 0.000 1.313 93 I CB -0.991 37.210 38.000 0.336 0.000 1.043 93 I HN 0.188 nan 8.210 nan 0.000 0.393 94 C N 0.826 120.042 119.300 -0.140 0.000 2.318 94 C HA -0.293 4.167 4.460 -0.000 0.000 0.272 94 C C 2.769 177.627 174.990 -0.220 0.000 1.156 94 C CA 1.244 60.127 59.018 -0.226 0.000 1.783 94 C CB -1.090 26.395 27.740 -0.425 0.000 2.023 94 C HN 0.523 nan 8.230 nan 0.000 0.437 95 I N -0.246 120.158 120.570 -0.278 0.000 2.185 95 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 95 I C 2.325 178.332 176.117 -0.184 0.000 1.088 95 I CA 2.047 63.183 61.300 -0.273 0.000 1.347 95 I CB -0.287 37.454 38.000 -0.431 0.000 1.041 95 I HN 0.245 nan 8.210 nan 0.000 0.415 96 F N 0.810 120.757 119.950 -0.005 0.000 2.095 96 F HA -0.243 4.284 4.527 -0.000 0.000 0.298 96 F C 2.319 178.077 175.800 -0.070 0.000 1.104 96 F CA 1.494 59.491 58.000 -0.005 0.000 1.232 96 F CB -1.046 37.992 39.000 0.063 0.000 0.987 96 F HN 0.027 nan 8.300 nan 0.000 0.475 97 L N -1.195 120.023 121.223 -0.009 0.000 2.017 97 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 97 L C 2.436 179.242 176.870 -0.107 0.000 1.073 97 L CA 1.842 56.584 54.840 -0.164 0.000 0.745 97 L CB -1.288 40.353 42.059 -0.696 0.000 0.894 97 L HN 0.151 nan 8.230 nan 0.000 0.432 98 H N 0.451 119.381 119.070 -0.233 0.000 2.466 98 H HA -0.189 4.367 4.556 -0.000 0.000 0.297 98 H C 2.034 177.349 175.328 -0.021 0.000 1.113 98 H CA 1.748 57.758 56.048 -0.063 0.000 1.273 98 H CB -0.017 29.712 29.762 -0.054 0.000 1.371 98 H HN 0.290 nan 8.280 nan 0.000 0.528 99 I N -1.350 119.217 120.570 -0.006 0.000 2.494 99 I HA -0.020 4.150 4.170 -0.000 0.000 0.250 99 I C 2.745 178.923 176.117 0.103 0.000 1.112 99 I CA 0.784 62.092 61.300 0.014 0.000 1.438 99 I CB -0.393 37.636 38.000 0.048 0.000 1.111 99 I HN 0.386 nan 8.210 nan 0.000 0.431 100 G N 1.151 109.996 108.800 0.076 0.000 2.418 100 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 100 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 100 G C 1.813 176.744 174.900 0.051 0.000 1.158 100 G CA 0.309 45.466 45.100 0.095 0.000 0.771 100 G HN 0.133 nan 8.290 nan 0.000 0.545 101 R N 1.195 121.673 120.500 -0.037 0.000 2.083 101 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 101 R C 2.669 178.953 176.300 -0.027 0.000 1.137 101 R CA 2.101 58.153 56.100 -0.080 0.000 0.951 101 R CB -1.313 28.898 30.300 -0.149 0.000 0.851 101 R HN 0.291 nan 8.270 nan 0.000 0.434 102 G N 1.451 110.231 108.800 -0.033 0.000 2.421 102 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.216 102 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.216 102 G C 1.508 176.487 174.900 0.132 0.000 1.171 102 G CA 0.733 45.878 45.100 0.075 0.000 0.775 102 G HN 0.342 nan 8.290 nan 0.000 0.543 103 L N -0.553 120.810 121.223 0.234 0.000 1.976 103 L HA -0.022 4.318 4.340 -0.000 0.000 0.209 103 L C 2.495 179.434 176.870 0.115 0.000 1.071 103 L CA 1.858 56.839 54.840 0.235 0.000 0.746 103 L CB -1.003 41.201 42.059 0.242 0.000 0.890 103 L HN 0.319 nan 8.230 nan 0.000 0.432 104 Y N -0.484 119.715 120.300 -0.168 0.000 2.053 104 Y HA -0.330 4.220 4.550 -0.000 0.000 0.277 104 Y C 1.819 177.393 175.900 -0.542 0.000 1.159 104 Y CA 2.230 59.972 58.100 -0.596 0.000 1.125 104 Y CB -0.529 37.318 38.460 -1.021 0.000 0.969 104 Y HN 0.325 nan 8.280 nan 0.000 0.492 105 Y N 0.166 120.381 120.300 -0.141 0.000 2.470 105 Y HA 0.259 4.809 4.550 -0.000 0.000 0.302 105 Y C 1.730 177.394 175.900 -0.394 0.000 1.194 105 Y CA 0.130 58.109 58.100 -0.202 0.000 1.271 105 Y CB -0.387 38.093 38.460 0.032 0.000 1.092 105 Y HN 0.272 nan 8.280 nan 0.000 0.513 106 G N -0.163 108.344 108.800 -0.489 0.000 2.337 106 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.290 106 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.290 106 G C 1.226 175.464 174.900 -1.103 0.000 1.003 106 G CA 0.793 45.130 45.100 -1.271 0.000 0.825 106 G HN 0.447 nan 8.290 nan 0.000 0.509 107 S N -0.552 114.793 115.700 -0.592 0.000 2.440 107 S HA -0.193 4.277 4.470 -0.000 0.000 0.240 107 S C 1.889 176.209 174.600 -0.466 0.000 1.014 107 S CA 1.764 59.675 58.200 -0.482 0.000 0.980 107 S CB -0.438 62.647 63.200 -0.193 0.000 0.775 107 S HN 1.047 nan 8.310 nan 0.000 0.499 108 Y N 0.812 120.783 120.300 -0.548 0.000 2.736 108 Y HA 0.089 4.639 4.550 -0.000 0.000 0.298 108 Y C 1.354 176.916 175.900 -0.564 0.000 1.156 108 Y CA 0.072 57.631 58.100 -0.902 0.000 1.384 108 Y CB -1.083 36.415 38.460 -1.603 0.000 0.976 108 Y HN 0.180 nan 8.280 nan 0.000 0.556 109 L N -0.723 120.242 121.223 -0.430 0.000 2.554 109 L HA -0.036 4.304 4.340 -0.000 0.000 0.226 109 L C 0.160 177.032 176.870 0.004 0.000 1.137 109 L CA 0.188 54.883 54.840 -0.242 0.000 0.863 109 L CB -0.297 41.508 42.059 -0.422 0.000 0.985 109 L HN 0.206 nan 8.230 nan 0.000 0.451 110 Y N 1.077 121.323 120.300 -0.090 0.000 2.736 110 Y HA 0.133 4.683 4.550 -0.000 0.000 0.339 110 Y C 1.413 177.317 175.900 0.007 0.000 1.301 110 Y CA -1.152 56.935 58.100 -0.021 0.000 1.676 110 Y CB -0.511 37.951 38.460 0.003 0.000 1.725 110 Y HN 0.037 nan 8.280 nan 0.000 0.466 111 K N 0.635 121.125 120.400 0.149 0.000 2.032 111 K HA -0.292 4.028 4.320 -0.000 0.000 0.218 111 K C 1.401 178.039 176.600 0.064 0.000 1.054 111 K CA 2.457 58.811 56.287 0.111 0.000 0.941 111 K CB 0.161 32.733 32.500 0.121 0.000 0.720 111 K HN 0.466 nan 8.250 nan 0.000 0.449 112 E N 0.082 120.224 120.200 -0.097 0.000 2.051 112 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 112 E C 2.103 178.460 176.600 -0.405 0.000 0.991 112 E CA 1.700 57.829 56.400 -0.452 0.000 0.799 112 E CB -0.446 28.657 29.700 -0.994 0.000 0.748 112 E HN 0.228 nan 8.360 nan 0.000 0.449 113 T N 0.702 115.139 114.554 -0.195 0.000 2.737 113 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 113 T C 1.191 175.928 174.700 0.062 0.000 1.040 113 T CA 1.294 63.334 62.100 -0.100 0.000 1.142 113 T CB -0.284 68.569 68.868 -0.025 0.000 0.861 113 T HN 0.396 nan 8.240 nan 0.000 0.456 114 W N 2.413 123.679 121.300 -0.057 0.000 2.452 114 W HA -0.093 4.567 4.660 -0.000 0.000 0.313 114 W C 1.901 178.342 176.519 -0.131 0.000 1.176 114 W CA 0.692 58.012 57.345 -0.041 0.000 1.350 114 W CB -0.608 28.822 29.460 -0.051 0.000 1.148 114 W HN 0.190 nan 8.180 nan 0.000 0.498 115 N N 0.448 119.164 118.700 0.026 0.000 2.091 115 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 115 N C 1.730 177.121 175.510 -0.198 0.000 1.021 115 N CA 3.222 56.140 53.050 -0.220 0.000 0.862 115 N CB -1.057 37.434 38.487 0.006 0.000 1.018 115 N HN 0.305 nan 8.380 nan 0.000 0.429 116 T N -1.432 113.083 114.554 -0.064 0.000 2.720 116 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 116 T C 2.131 176.802 174.700 -0.049 0.000 1.037 116 T CA 1.488 63.604 62.100 0.027 0.000 1.144 116 T CB -1.119 67.854 68.868 0.174 0.000 0.864 116 T HN 0.246 nan 8.240 nan 0.000 0.444 117 G N 1.971 110.742 108.800 -0.048 0.000 2.553 117 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 117 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 117 G C 1.703 176.376 174.900 -0.378 0.000 1.195 117 G CA 1.801 46.741 45.100 -0.266 0.000 0.779 117 G HN 0.537 nan 8.290 nan 0.000 0.577 118 V N 1.880 121.458 119.914 -0.560 0.000 2.252 118 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 118 V C 2.826 178.821 176.094 -0.165 0.000 1.056 118 V CA 1.605 63.611 62.300 -0.491 0.000 1.022 118 V CB -0.729 30.566 31.823 -0.881 0.000 0.641 118 V HN 0.298 nan 8.190 nan 0.000 0.445 119 I N -0.219 120.321 120.570 -0.051 0.000 2.145 119 I HA -0.278 3.892 4.170 -0.000 0.000 0.244 119 I C 2.507 178.607 176.117 -0.028 0.000 1.075 119 I CA 1.829 63.160 61.300 0.051 0.000 1.332 119 I CB -1.284 36.760 38.000 0.074 0.000 1.033 119 I HN 0.295 nan 8.210 nan 0.000 0.410 120 L N -0.078 121.086 121.223 -0.098 0.000 1.971 120 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 120 L C 2.655 179.438 176.870 -0.145 0.000 1.072 120 L CA 1.367 56.125 54.840 -0.137 0.000 0.758 120 L CB -0.716 41.206 42.059 -0.227 0.000 0.889 120 L HN 0.232 nan 8.230 nan 0.000 0.433 121 L N -0.325 120.798 121.223 -0.166 0.000 1.997 121 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 121 L C 2.357 179.194 176.870 -0.055 0.000 1.074 121 L CA 1.869 56.620 54.840 -0.148 0.000 0.763 121 L CB -0.665 41.322 42.059 -0.118 0.000 0.890 121 L HN 0.133 nan 8.230 nan 0.000 0.434 122 L N -0.969 120.256 121.223 0.003 0.000 2.043 122 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 122 L C 2.365 179.261 176.870 0.044 0.000 1.075 122 L CA 2.143 57.020 54.840 0.060 0.000 0.752 122 L CB -0.929 41.179 42.059 0.083 0.000 0.891 122 L HN 0.404 nan 8.230 nan 0.000 0.432 123 T N -0.264 114.287 114.554 -0.005 0.000 2.701 123 T HA -0.205 4.145 4.350 -0.000 0.000 0.263 123 T C 1.764 176.432 174.700 -0.053 0.000 1.040 123 T CA 1.380 63.470 62.100 -0.017 0.000 1.147 123 T CB -0.365 68.477 68.868 -0.043 0.000 0.865 123 T HN 0.145 nan 8.240 nan 0.000 0.426 124 L N 1.054 122.179 121.223 -0.163 0.000 1.990 124 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 124 L C 2.406 179.228 176.870 -0.079 0.000 1.072 124 L CA 1.829 56.467 54.840 -0.338 0.000 0.755 124 L CB -0.714 40.931 42.059 -0.690 0.000 0.889 124 L HN 0.252 nan 8.230 nan 0.000 0.432 125 M N -0.955 118.715 119.600 0.117 0.000 2.088 125 M HA -0.310 4.170 4.480 -0.000 0.000 0.256 125 M C 2.292 178.835 176.300 0.405 0.000 1.071 125 M CA 2.326 57.915 55.300 0.483 0.000 1.097 125 M CB -0.738 32.091 32.600 0.381 0.000 1.315 125 M HN 0.521 nan 8.290 nan 0.000 0.406 126 A N -0.450 122.510 122.820 0.232 0.000 1.877 126 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 126 A C 2.157 179.900 177.584 0.266 0.000 1.186 126 A CA 2.320 54.506 52.037 0.248 0.000 0.620 126 A CB -1.214 17.884 19.000 0.165 0.000 0.822 126 A HN 0.489 nan 8.150 nan 0.000 0.443 127 T N 0.319 114.971 114.554 0.164 0.000 2.607 127 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 127 T C 2.233 177.100 174.700 0.278 0.000 1.049 127 T CA 2.199 64.397 62.100 0.163 0.000 1.162 127 T CB -0.609 68.257 68.868 -0.003 0.000 0.863 127 T HN 0.649 nan 8.240 nan 0.000 0.424 128 A N 1.227 124.209 122.820 0.269 0.000 1.917 128 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 128 A C 2.020 179.858 177.584 0.425 0.000 1.182 128 A CA 1.791 54.014 52.037 0.309 0.000 0.633 128 A CB -1.043 18.127 19.000 0.284 0.000 0.819 128 A HN 0.489 nan 8.150 nan 0.000 0.448 129 F N 1.573 121.741 119.950 0.364 0.000 2.065 129 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 129 F C 2.420 178.403 175.800 0.305 0.000 1.112 129 F CA 2.339 60.547 58.000 0.347 0.000 1.212 129 F CB -0.964 38.168 39.000 0.219 0.000 0.975 129 F HN 0.176 nan 8.300 nan 0.000 0.476 130 V N -0.439 119.442 119.914 -0.055 0.000 2.343 130 V HA -0.039 4.081 4.120 -0.000 0.000 0.247 130 V C 2.552 178.577 176.094 -0.115 0.000 1.051 130 V CA 1.859 64.070 62.300 -0.148 0.000 1.036 130 V CB -2.085 29.668 31.823 -0.118 0.000 0.654 130 V HN 0.417 nan 8.190 nan 0.000 0.451 131 G N -0.928 107.648 108.800 -0.374 0.000 2.476 131 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.218 131 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.218 131 G C 1.541 176.331 174.900 -0.183 0.000 1.164 131 G CA 1.324 45.899 45.100 -0.875 0.000 0.768 131 G HN 0.629 nan 8.290 nan 0.000 0.560 132 Y N 1.145 121.395 120.300 -0.083 0.000 2.298 132 Y HA -0.119 4.431 4.550 -0.000 0.000 0.287 132 Y C 2.778 178.675 175.900 -0.004 0.000 1.164 132 Y CA 1.244 59.349 58.100 0.009 0.000 1.229 132 Y CB -0.144 38.395 38.460 0.132 0.000 0.977 132 Y HN 0.062 nan 8.280 nan 0.000 0.538 133 V N -0.080 119.835 119.914 0.002 0.000 2.591 133 V HA -0.276 3.844 4.120 -0.000 0.000 0.249 133 V C 2.417 178.560 176.094 0.081 0.000 1.053 133 V CA 1.408 63.682 62.300 -0.043 0.000 1.068 133 V CB -0.661 31.161 31.823 -0.002 0.000 0.689 133 V HN 0.404 nan 8.190 nan 0.000 0.462 134 L N 1.002 122.254 121.223 0.049 0.000 2.034 134 L HA -0.185 4.155 4.340 -0.000 0.000 0.217 134 L C 0.081 177.019 176.870 0.115 0.000 1.077 134 L CA 2.058 56.931 54.840 0.055 0.000 0.769 134 L CB -2.262 39.590 42.059 -0.345 0.000 0.890 134 L HN 0.386 nan 8.230 nan 0.000 0.435 135 P HA -0.253 nan 4.420 nan 0.000 0.236 135 P C 0.358 177.672 177.300 0.023 0.000 1.172 135 P CA 0.706 63.751 63.100 -0.091 0.000 0.759 135 P CB -0.302 31.224 31.700 -0.290 0.000 0.843 136 W N 0.434 121.644 121.300 -0.151 0.000 6.840 136 W HA -0.158 4.502 4.660 -0.000 0.000 0.413 136 W C 0.153 176.631 176.519 -0.067 0.000 1.605 136 W CA 0.206 57.504 57.345 -0.079 0.000 1.122 136 W CB -1.238 28.236 29.460 0.022 0.000 2.811 136 W HN 0.001 nan 8.180 nan 0.000 1.578 137 G N 0.480 109.133 108.800 -0.244 0.000 2.532 137 G HA2 0.162 4.122 3.960 -0.000 0.000 0.291 137 G HA3 0.162 4.122 3.960 -0.000 0.000 0.291 137 G C 0.509 175.285 174.900 -0.206 0.000 1.349 137 G CA -0.076 44.896 45.100 -0.213 0.000 1.038 137 G HN 0.202 nan 8.290 nan 0.000 0.518 138 Q N -1.063 118.706 119.800 -0.053 0.000 2.050 138 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 138 Q C 2.773 178.840 176.000 0.112 0.000 0.980 138 Q CA 1.201 57.029 55.803 0.042 0.000 0.840 138 Q CB -0.236 28.597 28.738 0.159 0.000 0.898 138 Q HN 0.440 nan 8.270 nan 0.000 0.424 139 M N 0.070 119.703 119.600 0.055 0.000 2.064 139 M HA -0.102 4.378 4.480 -0.000 0.000 0.260 139 M C 2.245 178.525 176.300 -0.033 0.000 1.073 139 M CA 1.219 56.588 55.300 0.114 0.000 1.124 139 M CB -1.539 31.160 32.600 0.164 0.000 1.326 139 M HN 0.016 nan 8.290 nan 0.000 0.410 140 S N 0.853 116.343 115.700 -0.349 0.000 2.426 140 S HA -0.259 4.211 4.470 -0.000 0.000 0.253 140 S C 1.719 176.092 174.600 -0.379 0.000 1.104 140 S CA 2.185 60.114 58.200 -0.451 0.000 1.158 140 S CB -0.963 61.957 63.200 -0.466 0.000 1.043 140 S HN 0.436 nan 8.310 nan 0.000 0.443 141 F N 0.603 120.123 119.950 -0.717 0.000 2.000 141 F HA -0.090 4.437 4.527 -0.000 0.000 0.295 141 F C 2.092 177.524 175.800 -0.613 0.000 1.159 141 F CA 1.571 58.990 58.000 -0.969 0.000 1.171 141 F CB -0.685 37.549 39.000 -1.275 0.000 0.971 141 F HN 0.210 nan 8.300 nan 0.000 0.479 142 W N 0.616 122.023 121.300 0.179 0.000 2.359 142 W HA -0.128 4.532 4.660 -0.000 0.000 0.275 142 W C 2.454 178.998 176.519 0.043 0.000 1.217 142 W CA 0.819 58.239 57.345 0.125 0.000 1.196 142 W CB -1.103 28.433 29.460 0.126 0.000 1.129 142 W HN 0.243 nan 8.180 nan 0.000 0.566 143 G N -0.062 108.869 108.800 0.217 0.000 2.425 143 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.213 143 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.213 143 G C 1.667 176.762 174.900 0.324 0.000 1.201 143 G CA 1.135 46.408 45.100 0.288 0.000 0.799 143 G HN 0.263 nan 8.290 nan 0.000 0.534 144 A N 0.456 123.390 122.820 0.191 0.000 1.986 144 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 144 A C 2.481 180.146 177.584 0.135 0.000 1.171 144 A CA 2.632 54.776 52.037 0.179 0.000 0.640 144 A CB -0.952 17.875 19.000 -0.288 0.000 0.811 144 A HN 0.338 nan 8.150 nan 0.000 0.451 145 T N -1.028 113.452 114.554 -0.123 0.000 2.904 145 T HA -0.010 4.340 4.350 -0.000 0.000 0.267 145 T C 1.732 176.571 174.700 0.232 0.000 1.059 145 T CA 1.380 63.457 62.100 -0.038 0.000 1.137 145 T CB -0.127 68.651 68.868 -0.151 0.000 0.879 145 T HN 0.192 nan 8.240 nan 0.000 0.467 146 V N 0.999 121.033 119.914 0.200 0.000 2.599 146 V HA 0.088 4.208 4.120 -0.000 0.000 0.245 146 V C 2.341 178.451 176.094 0.027 0.000 1.046 146 V CA 0.723 63.109 62.300 0.142 0.000 1.065 146 V CB -0.403 31.490 31.823 0.116 0.000 0.703 146 V HN 0.447 nan 8.190 nan 0.000 0.464 147 I N 1.354 121.912 120.570 -0.019 0.000 2.193 147 I HA -0.198 3.972 4.170 -0.000 0.000 0.240 147 I C 2.827 178.773 176.117 -0.285 0.000 1.084 147 I CA 2.045 63.166 61.300 -0.297 0.000 1.365 147 I CB -1.053 36.434 38.000 -0.855 0.000 1.064 147 I HN 0.476 nan 8.210 nan 0.000 0.410 148 T N -1.564 113.011 114.554 0.035 0.000 2.720 148 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 148 T C 1.581 176.090 174.700 -0.318 0.000 1.037 148 T CA 1.924 63.944 62.100 -0.134 0.000 1.144 148 T CB -1.108 67.887 68.868 0.212 0.000 0.864 148 T HN 0.351 nan 8.240 nan 0.000 0.444 149 N N 0.550 119.223 118.700 -0.045 0.000 2.417 149 N HA -0.019 4.721 4.740 -0.000 0.000 0.187 149 N C 1.726 177.162 175.510 -0.123 0.000 1.027 149 N CA 0.388 53.418 53.050 -0.034 0.000 0.891 149 N CB -0.388 38.195 38.487 0.160 0.000 0.956 149 N HN 0.416 nan 8.380 nan 0.000 0.442 150 L N -0.409 120.657 121.223 -0.262 0.000 2.131 150 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 150 L C 1.198 177.998 176.870 -0.115 0.000 1.092 150 L CA 0.754 55.451 54.840 -0.238 0.000 0.759 150 L CB -0.308 41.538 42.059 -0.354 0.000 0.903 150 L HN 0.243 nan 8.230 nan 0.000 0.435 151 F N -0.285 119.620 119.950 -0.076 0.000 2.502 151 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 151 F C 2.690 178.428 175.800 -0.102 0.000 1.111 151 F CA 0.674 58.617 58.000 -0.094 0.000 1.445 151 F CB -1.256 37.675 39.000 -0.116 0.000 1.081 151 F HN 0.134 nan 8.300 nan 0.000 0.558 152 S N -0.427 115.300 115.700 0.044 0.000 2.660 152 S HA 0.153 4.623 4.470 -0.000 0.000 0.228 152 S C 1.845 176.462 174.600 0.028 0.000 0.966 152 S CA 0.452 58.663 58.200 0.020 0.000 0.940 152 S CB -0.552 62.658 63.200 0.016 0.000 0.773 152 S HN 0.208 nan 8.310 nan 0.000 0.535 153 A N 1.140 123.979 122.820 0.032 0.000 2.081 153 A HA 0.428 4.748 4.320 -0.000 0.000 0.214 153 A C 0.829 178.407 177.584 -0.010 0.000 1.158 153 A CA -0.161 51.882 52.037 0.010 0.000 0.724 153 A CB -0.344 18.662 19.000 0.009 0.000 0.826 153 A HN 0.609 nan 8.150 nan 0.000 0.463 154 I N 2.429 122.997 120.570 -0.004 0.000 2.588 154 I HA 0.147 4.316 4.170 -0.000 0.000 0.283 154 I C -2.028 174.045 176.117 -0.073 0.000 1.119 154 I CA -1.686 59.586 61.300 -0.047 0.000 1.419 154 I CB 0.807 38.780 38.000 -0.046 0.000 1.394 154 I HN 0.159 nan 8.210 nan 0.000 0.562 155 P HA 0.169 nan 4.420 nan 0.000 0.282 155 P C -0.186 177.011 177.300 -0.171 0.000 1.249 155 P CA 0.157 63.120 63.100 -0.229 0.000 0.806 155 P CB 1.119 32.556 31.700 -0.438 0.000 0.984 156 Y N -0.157 120.129 120.300 -0.022 0.000 2.799 156 Y HA -0.354 4.196 4.550 -0.000 0.000 0.472 156 Y C 1.891 177.765 175.900 -0.043 0.000 1.164 156 Y CA 0.754 58.837 58.100 -0.027 0.000 2.709 156 Y CB -1.806 36.638 38.460 -0.027 0.000 1.143 156 Y HN 0.332 nan 8.280 nan 0.000 0.607 157 I N 1.246 121.895 120.570 0.132 0.000 3.550 157 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 157 I C 1.629 177.700 176.117 -0.076 0.000 1.291 157 I CA 1.058 62.347 61.300 -0.017 0.000 1.298 157 I CB -0.611 37.358 38.000 -0.052 0.000 1.026 157 I HN 0.379 nan 8.210 nan 0.000 0.491 158 G N 1.493 110.284 108.800 -0.014 0.000 2.798 158 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.202 158 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.202 158 G C 1.229 176.106 174.900 -0.038 0.000 1.432 158 G CA 1.273 46.362 45.100 -0.018 0.000 0.861 158 G HN 0.544 nan 8.290 nan 0.000 0.598 159 H N 0.368 119.390 119.070 -0.080 0.000 2.368 159 H HA -0.156 4.400 4.556 -0.000 0.000 0.292 159 H C 2.676 177.912 175.328 -0.153 0.000 1.117 159 H CA 2.581 58.566 56.048 -0.106 0.000 1.231 159 H CB -0.446 29.270 29.762 -0.076 0.000 1.359 159 H HN 0.336 nan 8.280 nan 0.000 0.490 160 T N 0.309 114.790 114.554 -0.122 0.000 2.777 160 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 160 T C 2.155 176.579 174.700 -0.460 0.000 1.040 160 T CA 1.123 63.079 62.100 -0.241 0.000 1.141 160 T CB -0.491 68.279 68.868 -0.162 0.000 0.868 160 T HN 0.268 nan 8.240 nan 0.000 0.444 161 L N 1.308 122.255 121.223 -0.459 0.000 2.012 161 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 161 L C 2.454 179.062 176.870 -0.437 0.000 1.073 161 L CA 1.381 55.860 54.840 -0.601 0.000 0.748 161 L CB -0.591 41.249 42.059 -0.364 0.000 0.891 161 L HN 0.051 nan 8.230 nan 0.000 0.431 162 V N 0.172 119.865 119.914 -0.369 0.000 2.278 162 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 162 V C 2.631 178.435 176.094 -0.484 0.000 1.062 162 V CA 2.138 64.129 62.300 -0.515 0.000 1.038 162 V CB -0.782 30.570 31.823 -0.784 0.000 0.646 162 V HN 0.544 nan 8.190 nan 0.000 0.447 163 E N -0.836 119.145 120.200 -0.364 0.000 2.086 163 E HA -0.276 4.074 4.350 -0.000 0.000 0.205 163 E C 1.973 178.657 176.600 0.138 0.000 1.027 163 E CA 1.975 58.342 56.400 -0.055 0.000 0.830 163 E CB -0.527 29.192 29.700 0.030 0.000 0.751 163 E HN 0.738 nan 8.360 nan 0.000 0.456 164 W N 0.813 122.125 121.300 0.019 0.000 2.315 164 W HA -0.138 4.522 4.660 -0.000 0.000 0.323 164 W C 2.672 179.251 176.519 0.099 0.000 1.233 164 W CA 0.847 58.226 57.345 0.058 0.000 1.267 164 W CB -1.643 27.839 29.460 0.037 0.000 1.160 164 W HN 0.145 nan 8.180 nan 0.000 0.474 165 A N 0.492 123.496 122.820 0.306 0.000 1.870 165 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 165 A C 1.832 179.684 177.584 0.445 0.000 1.286 165 A CA 2.683 54.896 52.037 0.293 0.000 0.682 165 A CB -1.686 17.369 19.000 0.092 0.000 0.844 165 A HN 0.364 nan 8.150 nan 0.000 0.460 166 W N -1.437 120.016 121.300 0.255 0.000 2.392 166 W HA 0.232 4.892 4.660 -0.000 0.000 0.279 166 W C 1.853 178.465 176.519 0.155 0.000 1.225 166 W CA 0.994 58.443 57.345 0.173 0.000 1.233 166 W CB -1.581 27.947 29.460 0.113 0.000 1.122 166 W HN 0.934 nan 8.180 nan 0.000 0.561 167 G N 0.149 109.189 108.800 0.400 0.000 2.176 167 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.252 167 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.252 167 G C 0.443 175.475 174.900 0.221 0.000 1.024 167 G CA 0.583 45.844 45.100 0.270 0.000 0.755 167 G HN 0.689 nan 8.290 nan 0.000 0.507 168 G N -2.041 106.945 108.800 0.311 0.000 2.604 168 G HA2 0.565 4.525 3.960 -0.000 0.000 0.242 168 G HA3 0.565 4.525 3.960 -0.000 0.000 0.242 168 G C -0.022 175.174 174.900 0.494 0.000 1.208 168 G CA -0.126 45.114 45.100 0.234 0.000 0.912 168 G HN 0.347 nan 8.290 nan 0.000 0.502 169 F N 1.414 121.510 119.950 0.244 0.000 2.688 169 F HA 0.416 4.943 4.527 -0.000 0.000 0.310 169 F C 0.743 176.724 175.800 0.303 0.000 1.098 169 F CA 0.260 58.423 58.000 0.272 0.000 1.228 169 F CB 1.009 40.121 39.000 0.186 0.000 1.042 169 F HN 0.527 nan 8.300 nan 0.000 0.557 170 S N -1.158 114.758 115.700 0.361 0.000 2.622 170 S HA 0.243 4.713 4.470 -0.000 0.000 0.275 170 S C -0.978 173.348 174.600 -0.456 0.000 1.112 170 S CA -1.059 57.013 58.200 -0.213 0.000 0.837 170 S CB 1.160 64.323 63.200 -0.061 0.000 1.082 170 S HN -0.210 nan 8.310 nan 0.000 0.456 171 V N 2.437 121.709 119.914 -1.070 0.000 2.584 171 V HA 0.357 4.477 4.120 -0.000 0.000 0.303 171 V C 0.312 176.280 176.094 -0.211 0.000 1.035 171 V CA 1.213 63.029 62.300 -0.808 0.000 1.172 171 V CB 0.254 31.382 31.823 -1.159 0.000 0.896 171 V HN 0.974 nan 8.190 nan 0.000 0.486 172 D N 2.946 123.307 120.400 -0.065 0.000 2.838 172 D HA 0.179 4.819 4.640 -0.000 0.000 0.334 172 D C 0.813 177.069 176.300 -0.074 0.000 1.315 172 D CA -0.659 53.362 54.000 0.034 0.000 0.917 172 D CB 1.075 41.888 40.800 0.023 0.000 1.435 172 D HN 0.261 nan 8.370 nan 0.000 0.517 173 N N 0.497 119.119 118.700 -0.129 0.000 2.058 173 N HA -0.142 4.598 4.740 -0.000 0.000 0.200 173 N C -1.266 174.154 175.510 -0.149 0.000 1.033 173 N CA 3.178 56.096 53.050 -0.221 0.000 0.880 173 N CB -0.665 37.725 38.487 -0.162 0.000 1.069 173 N HN 0.335 nan 8.380 nan 0.000 0.461 174 P HA -0.200 nan 4.420 nan 0.000 0.218 174 P C 0.840 178.179 177.300 0.065 0.000 1.150 174 P CA 1.821 64.932 63.100 0.019 0.000 0.841 174 P CB -0.247 31.486 31.700 0.056 0.000 0.784 175 T N 0.624 115.193 114.554 0.025 0.000 2.668 175 T HA -0.124 4.226 4.350 -0.000 0.000 0.262 175 T C 1.894 176.533 174.700 -0.101 0.000 1.045 175 T CA 1.038 63.152 62.100 0.023 0.000 1.152 175 T CB -1.077 67.717 68.868 -0.123 0.000 0.864 175 T HN 0.012 nan 8.240 nan 0.000 0.419 176 L N 2.081 123.126 121.223 -0.296 0.000 1.971 176 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 176 L C 2.788 179.667 176.870 0.013 0.000 1.072 176 L CA 2.759 57.408 54.840 -0.318 0.000 0.758 176 L CB -1.624 39.972 42.059 -0.771 0.000 0.889 176 L HN 0.540 nan 8.230 nan 0.000 0.433 177 T N -1.438 113.115 114.554 -0.001 0.000 2.720 177 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 177 T C 1.950 176.809 174.700 0.266 0.000 1.037 177 T CA 1.567 63.749 62.100 0.137 0.000 1.144 177 T CB -0.765 68.141 68.868 0.064 0.000 0.864 177 T HN 0.655 nan 8.240 nan 0.000 0.444 178 R N -0.465 120.190 120.500 0.259 0.000 2.189 178 R HA 0.073 4.413 4.340 -0.000 0.000 0.218 178 R C 1.846 178.365 176.300 0.365 0.000 1.074 178 R CA 0.817 57.084 56.100 0.277 0.000 0.991 178 R CB -0.658 29.791 30.300 0.249 0.000 0.883 178 R HN 0.358 nan 8.270 nan 0.000 0.457 179 F N 0.727 120.772 119.950 0.159 0.000 2.163 179 F HA 0.027 4.554 4.527 -0.000 0.000 0.297 179 F C 2.047 178.001 175.800 0.257 0.000 1.094 179 F CA 0.529 58.624 58.000 0.159 0.000 1.290 179 F CB -0.694 38.372 39.000 0.109 0.000 1.017 179 F HN -0.051 nan 8.300 nan 0.000 0.483 180 F N 0.404 120.562 119.950 0.347 0.000 2.126 180 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 180 F C 2.308 178.297 175.800 0.315 0.000 1.096 180 F CA 1.256 59.458 58.000 0.337 0.000 1.255 180 F CB -0.213 38.998 39.000 0.353 0.000 0.997 180 F HN -0.057 nan 8.300 nan 0.000 0.479 181 A N 1.176 124.076 122.820 0.134 0.000 1.865 181 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 181 A C 2.148 179.756 177.584 0.041 0.000 1.191 181 A CA 1.571 53.593 52.037 -0.024 0.000 0.623 181 A CB -1.210 17.805 19.000 0.026 0.000 0.826 181 A HN 0.430 nan 8.150 nan 0.000 0.444 182 L N -0.729 120.542 121.223 0.079 0.000 1.963 182 L HA -0.256 4.083 4.340 -0.000 0.000 0.220 182 L C 2.506 179.432 176.870 0.094 0.000 1.076 182 L CA 2.851 57.721 54.840 0.050 0.000 0.772 182 L CB -1.690 40.343 42.059 -0.042 0.000 0.892 182 L HN 0.690 nan 8.230 nan 0.000 0.435 183 H N -1.090 118.002 119.070 0.037 0.000 2.353 183 H HA -0.268 4.288 4.556 -0.000 0.000 0.298 183 H C 2.074 177.396 175.328 -0.011 0.000 1.103 183 H CA 2.168 58.236 56.048 0.032 0.000 1.293 183 H CB -0.479 29.351 29.762 0.114 0.000 1.372 183 H HN 0.284 nan 8.280 nan 0.000 0.501 184 F N -0.714 119.135 119.950 -0.168 0.000 2.171 184 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 184 F C 2.204 177.901 175.800 -0.172 0.000 1.090 184 F CA 1.075 58.922 58.000 -0.256 0.000 1.293 184 F CB -0.068 38.723 39.000 -0.349 0.000 1.013 184 F HN 0.291 nan 8.300 nan 0.000 0.486 185 L N 0.142 121.495 121.223 0.217 0.000 2.049 185 L HA -0.071 4.269 4.340 -0.000 0.000 0.203 185 L C 2.065 178.991 176.870 0.093 0.000 1.074 185 L CA 1.495 56.481 54.840 0.244 0.000 0.749 185 L CB -1.004 41.148 42.059 0.154 0.000 0.907 185 L HN 0.137 nan 8.230 nan 0.000 0.439 186 L N -0.038 121.181 121.223 -0.006 0.000 2.030 186 L HA -0.282 4.058 4.340 -0.000 0.000 0.222 186 L C -0.002 176.800 176.870 -0.113 0.000 1.082 186 L CA 2.120 56.934 54.840 -0.043 0.000 0.785 186 L CB -2.370 39.663 42.059 -0.044 0.000 0.895 186 L HN 0.262 nan 8.230 nan 0.000 0.439 187 P HA -0.234 nan 4.420 nan 0.000 0.217 187 P C 1.630 178.792 177.300 -0.231 0.000 1.162 187 P CA 1.762 64.649 63.100 -0.355 0.000 0.901 187 P CB -0.120 31.203 31.700 -0.628 0.000 0.793 188 F N -0.488 119.435 119.950 -0.044 0.000 2.120 188 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 188 F C 2.466 178.257 175.800 -0.016 0.000 1.095 188 F CA 0.928 58.917 58.000 -0.018 0.000 1.249 188 F CB -1.077 37.927 39.000 0.007 0.000 0.995 188 F HN -0.091 nan 8.300 nan 0.000 0.480 189 A N 0.458 123.366 122.820 0.146 0.000 1.933 189 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 189 A C 2.170 179.776 177.584 0.038 0.000 1.175 189 A CA 1.535 53.619 52.037 0.079 0.000 0.628 189 A CB -1.022 18.008 19.000 0.050 0.000 0.814 189 A HN 0.427 nan 8.150 nan 0.000 0.444 190 I N -0.392 120.177 120.570 -0.001 0.000 2.179 190 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 190 I C 2.979 179.096 176.117 -0.001 0.000 1.088 190 I CA 1.051 62.336 61.300 -0.026 0.000 1.357 190 I CB -0.312 37.646 38.000 -0.070 0.000 1.051 190 I HN 0.369 nan 8.210 nan 0.000 0.409 191 A N 0.785 123.621 122.820 0.025 0.000 1.940 191 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 191 A C 2.387 179.998 177.584 0.046 0.000 1.176 191 A CA 1.947 54.010 52.037 0.044 0.000 0.631 191 A CB -1.381 17.676 19.000 0.094 0.000 0.814 191 A HN 0.479 nan 8.150 nan 0.000 0.446 192 G N 0.186 109.022 108.800 0.060 0.000 2.453 192 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.215 192 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.215 192 G C 1.481 176.407 174.900 0.043 0.000 1.201 192 G CA 1.142 46.272 45.100 0.048 0.000 0.784 192 G HN 0.466 nan 8.290 nan 0.000 0.545 193 I N 0.753 121.349 120.570 0.042 0.000 2.335 193 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 193 I C 2.920 179.076 176.117 0.064 0.000 1.129 193 I CA 1.312 62.645 61.300 0.055 0.000 1.402 193 I CB -0.463 37.558 38.000 0.035 0.000 1.069 193 I HN 0.076 nan 8.210 nan 0.000 0.424 194 T N 0.991 115.560 114.554 0.026 0.000 2.803 194 T HA -0.136 4.213 4.350 -0.000 0.000 0.269 194 T C 1.930 176.675 174.700 0.075 0.000 1.052 194 T CA 1.148 63.265 62.100 0.028 0.000 1.136 194 T CB -0.101 68.759 68.868 -0.013 0.000 0.864 194 T HN 0.150 nan 8.240 nan 0.000 0.467 195 I N 1.214 121.809 120.570 0.043 0.000 2.226 195 I HA -0.113 4.057 4.170 -0.000 0.000 0.245 195 I C 2.184 178.309 176.117 0.015 0.000 1.100 195 I CA 1.115 62.423 61.300 0.014 0.000 1.374 195 I CB -0.991 37.011 38.000 0.002 0.000 1.057 195 I HN 0.255 nan 8.210 nan 0.000 0.413 196 I N 0.073 120.686 120.570 0.071 0.000 2.163 196 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 196 I C 2.602 178.871 176.117 0.253 0.000 1.081 196 I CA 1.480 62.852 61.300 0.120 0.000 1.353 196 I CB -1.984 36.138 38.000 0.204 0.000 1.054 196 I HN 0.266 nan 8.210 nan 0.000 0.407 197 H N 1.616 120.771 119.070 0.141 0.000 2.255 197 H HA -0.205 4.351 4.556 -0.000 0.000 0.290 197 H C 2.287 177.660 175.328 0.074 0.000 1.087 197 H CA 2.282 58.404 56.048 0.123 0.000 1.213 197 H CB -0.444 29.349 29.762 0.051 0.000 1.349 197 H HN 0.188 nan 8.280 nan 0.000 0.487 198 L N -0.946 120.303 121.223 0.045 0.000 2.042 198 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 198 L C 2.697 179.272 176.870 -0.491 0.000 1.076 198 L CA 1.823 56.534 54.840 -0.215 0.000 0.749 198 L CB -0.631 41.323 42.059 -0.173 0.000 0.893 198 L HN 0.393 nan 8.230 nan 0.000 0.432 199 T N -0.862 113.507 114.554 -0.308 0.000 2.833 199 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 199 T C 1.568 176.125 174.700 -0.238 0.000 1.054 199 T CA 1.318 63.227 62.100 -0.318 0.000 1.135 199 T CB -0.169 68.558 68.868 -0.236 0.000 0.869 199 T HN 0.106 nan 8.240 nan 0.000 0.466 200 F N 0.480 120.329 119.950 -0.167 0.000 2.163 200 F HA 0.109 4.636 4.527 -0.000 0.000 0.297 200 F C 1.971 177.674 175.800 -0.163 0.000 1.094 200 F CA 0.419 58.344 58.000 -0.124 0.000 1.290 200 F CB -0.607 38.337 39.000 -0.092 0.000 1.017 200 F HN 0.088 nan 8.300 nan 0.000 0.483 201 L N 0.076 121.294 121.223 -0.009 0.000 2.043 201 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 201 L C 2.140 179.035 176.870 0.041 0.000 1.075 201 L CA 2.100 56.905 54.840 -0.058 0.000 0.752 201 L CB -1.015 41.025 42.059 -0.032 0.000 0.891 201 L HN 0.270 nan 8.230 nan 0.000 0.432 202 H N -1.211 117.827 119.070 -0.052 0.000 2.568 202 H HA -0.063 4.493 4.556 -0.000 0.000 0.281 202 H C 1.424 176.712 175.328 -0.066 0.000 1.028 202 H CA 0.314 56.331 56.048 -0.052 0.000 1.199 202 H CB 0.280 30.016 29.762 -0.043 0.000 1.352 202 H HN 0.478 nan 8.280 nan 0.000 0.605 203 E N 0.257 120.474 120.200 0.029 0.000 2.170 203 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 203 E C 2.106 178.676 176.600 -0.049 0.000 0.981 203 E CA 0.884 57.278 56.400 -0.011 0.000 0.830 203 E CB 0.295 29.989 29.700 -0.009 0.000 0.775 203 E HN 0.486 nan 8.360 nan 0.000 0.470 204 S N -0.765 114.856 115.700 -0.132 0.000 2.505 204 S HA 0.385 4.855 4.470 -0.000 0.000 0.216 204 S C 1.084 175.622 174.600 -0.103 0.000 1.018 204 S CA 0.230 58.311 58.200 -0.198 0.000 0.911 204 S CB 0.882 63.741 63.200 -0.568 0.000 0.818 204 S HN 0.318 nan 8.310 nan 0.000 0.497 205 G N 1.126 109.893 108.800 -0.055 0.000 2.746 205 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 205 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 205 G C -0.493 174.487 174.900 0.133 0.000 1.350 205 G CA -0.529 44.590 45.100 0.033 0.000 0.837 205 G HN 0.520 nan 8.290 nan 0.000 0.564 206 S N -0.111 115.686 115.700 0.160 0.000 2.580 206 S HA 0.365 4.835 4.470 -0.000 0.000 0.274 206 S C 1.089 175.850 174.600 0.268 0.000 1.329 206 S CA 0.022 58.389 58.200 0.279 0.000 1.036 206 S CB 1.187 64.472 63.200 0.141 0.000 0.919 206 S HN 0.811 nan 8.310 nan 0.000 0.515 207 N N 0.908 119.841 118.700 0.390 0.000 2.290 207 N HA 0.198 4.938 4.740 -0.000 0.000 0.269 207 N C -0.395 175.100 175.510 -0.025 0.000 1.295 207 N CA -0.275 52.874 53.050 0.166 0.000 0.932 207 N CB 0.279 38.831 38.487 0.107 0.000 1.128 207 N HN 0.777 nan 8.380 nan 0.000 0.532 208 N N -1.575 117.067 118.700 -0.097 0.000 2.636 208 N HA 0.233 4.973 4.740 -0.000 0.000 0.261 208 N C -2.628 172.778 175.510 -0.173 0.000 1.195 208 N CA -1.137 51.650 53.050 -0.438 0.000 0.902 208 N CB 1.946 40.222 38.487 -0.352 0.000 1.627 208 N HN 0.180 nan 8.380 nan 0.000 0.491 209 P HA -0.213 nan 4.420 nan 0.000 0.219 209 P C 0.871 178.250 177.300 0.132 0.000 1.149 209 P CA 1.325 64.561 63.100 0.227 0.000 0.835 209 P CB 0.355 32.160 31.700 0.176 0.000 0.778 210 L N -2.322 118.879 121.223 -0.037 0.000 2.529 210 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 210 L C 1.601 178.368 176.870 -0.172 0.000 1.113 210 L CA 0.699 55.447 54.840 -0.154 0.000 0.861 210 L CB -0.849 41.183 42.059 -0.045 0.000 1.012 210 L HN 0.076 nan 8.230 nan 0.000 0.461 211 G N 1.791 110.538 108.800 -0.090 0.000 2.198 211 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.260 211 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.260 211 G C 0.140 175.001 174.900 -0.065 0.000 1.025 211 G CA 0.732 45.776 45.100 -0.094 0.000 0.769 211 G HN 0.481 nan 8.290 nan 0.000 0.507 212 I N -3.456 117.091 120.570 -0.038 0.000 2.865 212 I HA 0.804 4.974 4.170 -0.000 0.000 0.302 212 I C 0.545 176.656 176.117 -0.009 0.000 1.140 212 I CA -0.830 60.464 61.300 -0.009 0.000 1.021 212 I CB 1.756 39.771 38.000 0.026 0.000 1.233 212 I HN 0.235 nan 8.210 nan 0.000 0.427 213 S N 2.246 117.947 115.700 0.001 0.000 2.574 213 S HA -0.045 4.425 4.470 -0.000 0.000 0.302 213 S C 0.893 175.492 174.600 -0.001 0.000 1.270 213 S CA 0.710 58.913 58.200 0.006 0.000 1.040 213 S CB 0.134 63.341 63.200 0.011 0.000 0.767 213 S HN 1.009 nan 8.310 nan 0.000 0.494 214 S N 1.375 117.074 115.700 -0.001 0.000 2.787 214 S HA 0.208 4.678 4.470 -0.000 0.000 0.255 214 S C 0.643 175.242 174.600 -0.003 0.000 1.051 214 S CA -0.172 58.022 58.200 -0.011 0.000 1.124 214 S CB 0.079 63.259 63.200 -0.032 0.000 1.104 214 S HN 0.689 nan 8.310 nan 0.000 0.623 215 D N 3.600 124.004 120.400 0.006 0.000 2.158 215 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 215 D C 1.843 178.147 176.300 0.008 0.000 0.995 215 D CA 1.816 55.822 54.000 0.009 0.000 0.846 215 D CB -0.550 40.257 40.800 0.012 0.000 0.941 215 D HN 0.620 nan 8.370 nan 0.000 0.456 216 S N -0.427 115.276 115.700 0.006 0.000 2.571 216 S HA -0.095 4.375 4.470 -0.000 0.000 0.245 216 S C 0.245 174.846 174.600 0.002 0.000 0.976 216 S CA 0.624 58.827 58.200 0.005 0.000 0.954 216 S CB -0.024 63.179 63.200 0.005 0.000 0.756 216 S HN 0.220 nan 8.310 nan 0.000 0.535 217 D N -0.162 120.238 120.400 0.001 0.000 2.508 217 D HA 0.199 4.839 4.640 -0.000 0.000 0.162 217 D C -1.180 175.120 176.300 -0.001 0.000 1.175 217 D CA -0.168 53.830 54.000 -0.003 0.000 1.295 217 D CB 0.069 40.861 40.800 -0.014 0.000 1.603 217 D HN 0.131 nan 8.370 nan 0.000 0.645 218 K N 1.992 122.402 120.400 0.017 0.000 2.350 218 K HA 0.812 5.131 4.320 -0.000 0.000 0.241 218 K C -0.115 176.527 176.600 0.070 0.000 0.994 218 K CA -1.100 55.209 56.287 0.036 0.000 0.839 218 K CB 2.129 34.652 32.500 0.038 0.000 1.244 218 K HN 0.439 nan 8.250 nan 0.000 0.443 219 I N -1.612 119.033 120.570 0.125 0.000 2.730 219 I HA 0.494 4.664 4.170 -0.000 0.000 0.298 219 I C -2.676 173.613 176.117 0.286 0.000 1.089 219 I CA -2.963 58.465 61.300 0.213 0.000 1.041 219 I CB 2.215 40.334 38.000 0.198 0.000 1.235 219 I HN 0.358 nan 8.210 nan 0.000 0.423 220 P HA -0.036 nan 4.420 nan 0.000 0.267 220 P C 0.541 178.038 177.300 0.328 0.000 1.205 220 P CA 0.183 63.428 63.100 0.242 0.000 0.765 220 P CB 0.698 32.487 31.700 0.149 0.000 0.828 221 F N 3.605 123.689 119.950 0.224 0.000 2.147 221 F HA -0.221 4.306 4.527 -0.000 0.000 0.301 221 F C 1.175 177.105 175.800 0.217 0.000 1.084 221 F CA 1.537 59.716 58.000 0.297 0.000 1.268 221 F CB -0.309 38.791 39.000 0.167 0.000 1.009 221 F HN 0.426 nan 8.300 nan 0.000 0.486 222 H N 1.025 120.287 119.070 0.320 0.000 2.459 222 H HA 0.290 4.846 4.556 -0.000 0.000 0.332 222 H C -1.977 173.292 175.328 -0.099 0.000 1.094 222 H CA -2.438 53.675 56.048 0.109 0.000 1.224 222 H CB 1.549 31.388 29.762 0.128 0.000 1.449 222 H HN -0.146 nan 8.280 nan 0.000 0.484 223 P HA -0.005 nan 4.420 nan 0.000 0.268 223 P C 0.439 177.500 177.300 -0.398 0.000 1.329 223 P CA 0.314 62.855 63.100 -0.933 0.000 0.899 223 P CB 0.162 31.420 31.700 -0.736 0.000 1.378 224 Y N -0.549 119.583 120.300 -0.281 0.000 2.128 224 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 224 Y C 1.970 177.465 175.900 -0.675 0.000 1.154 224 Y CA 1.303 59.133 58.100 -0.450 0.000 1.149 224 Y CB -0.629 37.506 38.460 -0.542 0.000 0.976 224 Y HN -0.058 nan 8.280 nan 0.000 0.505 225 Y N -1.503 118.588 120.300 -0.349 0.000 2.507 225 Y HA -0.059 4.491 4.550 -0.000 0.000 0.263 225 Y C 2.511 177.951 175.900 -0.767 0.000 1.093 225 Y CA 0.358 58.063 58.100 -0.657 0.000 1.285 225 Y CB -0.031 37.826 38.460 -1.005 0.000 1.115 225 Y HN 0.050 nan 8.280 nan 0.000 0.533 226 S N -0.248 115.119 115.700 -0.554 0.000 2.368 226 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 226 S C 1.689 176.186 174.600 -0.172 0.000 1.029 226 S CA 1.073 59.240 58.200 -0.055 0.000 0.988 226 S CB -0.850 62.481 63.200 0.218 0.000 0.838 226 S HN 0.268 nan 8.310 nan 0.000 0.462 227 F N 2.196 122.074 119.950 -0.119 0.000 2.163 227 F HA 0.219 4.746 4.527 -0.000 0.000 0.297 227 F C 2.506 178.253 175.800 -0.089 0.000 1.094 227 F CA 0.773 58.715 58.000 -0.096 0.000 1.290 227 F CB -0.418 38.498 39.000 -0.139 0.000 1.017 227 F HN 0.150 nan 8.300 nan 0.000 0.483 228 K N 0.202 120.633 120.400 0.051 0.000 2.097 228 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 228 K C 1.542 178.155 176.600 0.021 0.000 1.049 228 K CA 1.916 58.210 56.287 0.012 0.000 0.933 228 K CB -0.110 32.371 32.500 -0.032 0.000 0.717 228 K HN 0.102 nan 8.250 nan 0.000 0.442 229 D N 0.641 121.053 120.400 0.021 0.000 2.103 229 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 229 D C 1.872 178.188 176.300 0.027 0.000 0.978 229 D CA 0.739 54.757 54.000 0.030 0.000 0.829 229 D CB -0.097 40.757 40.800 0.090 0.000 0.981 229 D HN 0.134 nan 8.370 nan 0.000 0.464 230 I N 0.893 121.483 120.570 0.034 0.000 2.194 230 I HA -0.223 3.947 4.170 -0.000 0.000 0.246 230 I C 2.452 178.594 176.117 0.042 0.000 1.093 230 I CA 0.796 62.117 61.300 0.034 0.000 1.355 230 I CB -1.011 37.010 38.000 0.035 0.000 1.046 230 I HN 0.081 nan 8.210 nan 0.000 0.413 231 L N 1.197 122.452 121.223 0.053 0.000 2.005 231 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 231 L C 2.510 179.382 176.870 0.004 0.000 1.072 231 L CA 2.240 57.101 54.840 0.034 0.000 0.744 231 L CB -1.163 40.915 42.059 0.033 0.000 0.895 231 L HN 0.185 nan 8.230 nan 0.000 0.433 232 G N 0.145 108.933 108.800 -0.021 0.000 2.491 232 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.218 232 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.218 232 G C 1.659 176.537 174.900 -0.037 0.000 1.180 232 G CA 1.278 46.336 45.100 -0.070 0.000 0.774 232 G HN 0.495 nan 8.290 nan 0.000 0.562 233 L N 1.081 122.298 121.223 -0.010 0.000 1.990 233 L HA -0.155 4.184 4.340 -0.000 0.000 0.213 233 L C 3.243 180.134 176.870 0.035 0.000 1.072 233 L CA 2.979 57.834 54.840 0.026 0.000 0.755 233 L CB -0.676 41.395 42.059 0.020 0.000 0.889 233 L HN 0.425 nan 8.230 nan 0.000 0.432 234 T N -2.603 111.965 114.554 0.023 0.000 2.915 234 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 234 T C 1.868 176.590 174.700 0.036 0.000 1.071 234 T CA 1.326 63.441 62.100 0.025 0.000 1.132 234 T CB -0.634 68.249 68.868 0.025 0.000 0.878 234 T HN 0.424 nan 8.240 nan 0.000 0.479 235 L N -0.677 120.566 121.223 0.032 0.000 2.217 235 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 235 L C 2.751 179.670 176.870 0.081 0.000 1.107 235 L CA 0.729 55.593 54.840 0.040 0.000 0.783 235 L CB -0.462 41.603 42.059 0.010 0.000 0.919 235 L HN 0.273 nan 8.230 nan 0.000 0.442 236 M N -1.258 118.413 119.600 0.119 0.000 2.466 236 M HA -0.016 4.464 4.480 -0.000 0.000 0.265 236 M C 2.142 178.558 176.300 0.193 0.000 1.122 236 M CA 0.947 56.397 55.300 0.249 0.000 1.157 236 M CB -0.579 32.271 32.600 0.417 0.000 1.352 236 M HN 0.161 nan 8.290 nan 0.000 0.464 237 L N 0.630 121.890 121.223 0.061 0.000 2.127 237 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 237 L C 2.290 179.191 176.870 0.052 0.000 1.089 237 L CA 1.735 56.543 54.840 -0.053 0.000 0.757 237 L CB -0.894 41.133 42.059 -0.052 0.000 0.899 237 L HN 0.275 nan 8.230 nan 0.000 0.434 238 T N 0.006 114.601 114.554 0.070 0.000 2.622 238 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 238 T C -0.337 174.420 174.700 0.096 0.000 1.047 238 T CA 2.099 64.243 62.100 0.074 0.000 1.159 238 T CB -0.948 67.963 68.868 0.071 0.000 0.863 238 T HN 0.248 nan 8.240 nan 0.000 0.422 239 P HA -0.052 nan 4.420 nan 0.000 0.215 239 P C 1.334 178.725 177.300 0.151 0.000 1.157 239 P CA 0.790 63.977 63.100 0.145 0.000 0.868 239 P CB -0.181 31.624 31.700 0.174 0.000 0.788 240 F N -0.110 119.842 119.950 0.005 0.000 2.202 240 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 240 F C 1.811 177.565 175.800 -0.075 0.000 1.082 240 F CA 1.436 59.403 58.000 -0.054 0.000 1.313 240 F CB -0.733 38.079 39.000 -0.313 0.000 1.024 240 F HN -0.215 nan 8.300 nan 0.000 0.495 241 L N -0.639 120.553 121.223 -0.051 0.000 2.095 241 L HA -0.156 4.184 4.340 -0.000 0.000 0.204 241 L C 2.376 179.123 176.870 -0.206 0.000 1.080 241 L CA 1.586 56.309 54.840 -0.195 0.000 0.759 241 L CB -1.083 40.938 42.059 -0.064 0.000 0.914 241 L HN 0.110 nan 8.230 nan 0.000 0.439 242 T N 0.508 115.015 114.554 -0.079 0.000 2.778 242 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 242 T C 1.927 176.640 174.700 0.022 0.000 1.050 242 T CA 1.217 63.320 62.100 0.005 0.000 1.137 242 T CB -0.081 68.865 68.868 0.131 0.000 0.860 242 T HN 0.186 nan 8.240 nan 0.000 0.468 243 L N 0.226 121.427 121.223 -0.037 0.000 2.084 243 L HA 0.149 4.488 4.340 -0.000 0.000 0.202 243 L C 2.853 179.677 176.870 -0.077 0.000 1.074 243 L CA 1.003 55.834 54.840 -0.016 0.000 0.757 243 L CB -0.683 41.368 42.059 -0.012 0.000 0.918 243 L HN 0.171 nan 8.230 nan 0.000 0.444 244 A N -0.765 121.909 122.820 -0.242 0.000 2.248 244 A HA 0.011 4.331 4.320 -0.000 0.000 0.210 244 A C 1.945 179.460 177.584 -0.116 0.000 1.174 244 A CA 0.972 52.875 52.037 -0.223 0.000 0.750 244 A CB -0.279 18.434 19.000 -0.478 0.000 0.780 244 A HN 0.436 nan 8.150 nan 0.000 0.478 245 L N -3.747 117.379 121.223 -0.162 0.000 2.854 245 L HA 0.315 4.655 4.340 -0.000 0.000 0.249 245 L C 1.359 178.108 176.870 -0.201 0.000 1.091 245 L CA 0.382 55.090 54.840 -0.220 0.000 0.935 245 L CB 0.352 42.137 42.059 -0.457 0.000 1.367 245 L HN 0.486 nan 8.230 nan 0.000 0.524 246 F N -2.012 117.949 119.950 0.019 0.000 2.752 246 F HA 0.176 4.703 4.527 -0.000 0.000 0.310 246 F C 1.347 177.154 175.800 0.011 0.000 1.097 246 F CA -0.008 58.001 58.000 0.014 0.000 1.238 246 F CB 1.171 40.177 39.000 0.011 0.000 1.061 246 F HN -0.112 nan 8.300 nan 0.000 0.591 247 S N -0.173 115.634 115.700 0.177 0.000 2.686 247 S HA 0.255 4.725 4.470 -0.000 0.000 0.223 247 S C -2.092 172.562 174.600 0.091 0.000 0.885 247 S CA -0.893 57.377 58.200 0.116 0.000 1.115 247 S CB -0.287 62.975 63.200 0.103 0.000 1.459 247 S HN -0.155 nan 8.310 nan 0.000 0.444 248 P HA -0.164 nan 4.420 nan 0.000 0.222 248 P C 0.708 178.083 177.300 0.125 0.000 1.154 248 P CA 1.476 64.636 63.100 0.099 0.000 0.874 248 P CB 0.008 31.781 31.700 0.122 0.000 0.787 249 N N -1.869 116.905 118.700 0.124 0.000 2.230 249 N HA 0.051 4.791 4.740 -0.000 0.000 0.202 249 N C 1.343 176.929 175.510 0.126 0.000 1.119 249 N CA -0.190 52.949 53.050 0.148 0.000 0.851 249 N CB -0.140 38.435 38.487 0.147 0.000 0.990 249 N HN 0.093 nan 8.380 nan 0.000 0.497 250 L N 1.318 122.603 121.223 0.103 0.000 1.944 250 L HA -0.110 4.230 4.340 -0.000 0.000 0.218 250 L C 1.844 178.774 176.870 0.099 0.000 1.075 250 L CA 1.776 56.667 54.840 0.085 0.000 0.767 250 L CB -0.724 41.376 42.059 0.068 0.000 0.890 250 L HN 0.104 nan 8.230 nan 0.000 0.434 251 L N -0.591 120.704 121.223 0.120 0.000 2.456 251 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 251 L C 1.103 178.090 176.870 0.195 0.000 1.148 251 L CA 0.283 55.219 54.840 0.159 0.000 0.825 251 L CB -1.027 41.170 42.059 0.230 0.000 0.937 251 L HN 0.435 nan 8.230 nan 0.000 0.450 252 G N -0.541 108.370 108.800 0.184 0.000 2.348 252 G HA2 0.162 4.122 3.960 -0.000 0.000 0.312 252 G HA3 0.162 4.122 3.960 -0.000 0.000 0.312 252 G C -0.970 174.048 174.900 0.196 0.000 1.126 252 G CA -0.445 44.772 45.100 0.195 0.000 0.865 252 G HN -0.093 nan 8.290 nan 0.000 0.474 253 D N 2.310 122.821 120.400 0.185 0.000 2.414 253 D HA 0.096 4.736 4.640 -0.000 0.000 0.242 253 D C -1.042 175.414 176.300 0.260 0.000 1.129 253 D CA -1.442 52.669 54.000 0.185 0.000 0.885 253 D CB 2.104 43.003 40.800 0.165 0.000 1.198 253 D HN 0.178 nan 8.370 nan 0.000 0.437 254 P HA -0.004 nan 4.420 nan 0.000 0.234 254 P C 0.956 178.479 177.300 0.373 0.000 1.175 254 P CA 0.271 63.599 63.100 0.380 0.000 0.801 254 P CB 0.541 32.350 31.700 0.182 0.000 0.891 255 E N 1.427 121.771 120.200 0.239 0.000 2.219 255 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 255 E C 1.481 178.199 176.600 0.196 0.000 0.998 255 E CA 1.056 57.574 56.400 0.197 0.000 0.818 255 E CB -1.086 28.708 29.700 0.156 0.000 0.741 255 E HN 0.008 nan 8.360 nan 0.000 0.477 256 N N -0.822 117.976 118.700 0.164 0.000 2.471 256 N HA 0.010 4.750 4.740 -0.000 0.000 0.205 256 N C -0.483 174.949 175.510 -0.130 0.000 1.251 256 N CA 0.147 53.192 53.050 -0.007 0.000 0.843 256 N CB -0.231 38.194 38.487 -0.103 0.000 1.044 256 N HN 0.137 nan 8.380 nan 0.000 0.461 257 F N -1.324 118.695 119.950 0.116 0.000 2.653 257 F HA 0.292 4.819 4.527 -0.000 0.000 0.304 257 F C 0.490 176.514 175.800 0.374 0.000 1.092 257 F CA -0.050 58.078 58.000 0.214 0.000 1.279 257 F CB 0.795 39.894 39.000 0.166 0.000 1.044 257 F HN -0.216 nan 8.300 nan 0.000 0.564 258 T N 2.193 116.992 114.554 0.409 0.000 2.791 258 T HA 0.300 4.650 4.350 -0.000 0.000 0.288 258 T C -2.561 172.340 174.700 0.335 0.000 0.999 258 T CA -1.828 60.461 62.100 0.314 0.000 0.952 258 T CB 1.453 70.432 68.868 0.185 0.000 0.938 258 T HN -0.293 nan 8.240 nan 0.000 0.444 259 P HA 0.071 nan 4.420 nan 0.000 0.261 259 P C -0.428 176.916 177.300 0.073 0.000 1.165 259 P CA -0.131 63.142 63.100 0.288 0.000 0.759 259 P CB 0.282 31.960 31.700 -0.036 0.000 0.772 260 A N 3.402 126.194 122.820 -0.047 0.000 2.587 260 A HA 0.030 4.350 4.320 -0.000 0.000 0.235 260 A C 0.620 177.992 177.584 -0.353 0.000 1.044 260 A CA 0.627 52.451 52.037 -0.355 0.000 0.754 260 A CB -0.579 17.948 19.000 -0.789 0.000 0.968 260 A HN 0.596 nan 8.150 nan 0.000 0.509 261 N N 2.622 121.079 118.700 -0.405 0.000 2.617 261 N HA 0.391 5.131 4.740 -0.000 0.000 0.263 261 N C -2.595 172.684 175.510 -0.385 0.000 1.074 261 N CA -2.181 50.703 53.050 -0.277 0.000 0.841 261 N CB 1.680 40.136 38.487 -0.051 0.000 1.221 261 N HN 0.124 nan 8.380 nan 0.000 0.529 262 P HA 0.026 nan 4.420 nan 0.000 0.236 262 P C 0.683 178.006 177.300 0.039 0.000 1.172 262 P CA 0.835 63.539 63.100 -0.661 0.000 0.759 262 P CB 0.290 31.707 31.700 -0.471 0.000 0.843 263 L N -2.785 118.491 121.223 0.088 0.000 2.609 263 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 263 L C 0.234 177.178 176.870 0.122 0.000 1.087 263 L CA 0.114 55.026 54.840 0.119 0.000 0.874 263 L CB 0.475 42.555 42.059 0.035 0.000 1.114 263 L HN -0.296 nan 8.230 nan 0.000 0.488 264 V N -0.549 119.461 119.914 0.160 0.000 2.447 264 V HA 0.287 4.407 4.120 -0.000 0.000 0.292 264 V C -0.189 175.807 176.094 -0.164 0.000 1.021 264 V CA -0.469 61.830 62.300 -0.002 0.000 0.850 264 V CB 1.366 33.185 31.823 -0.008 0.000 1.005 264 V HN -0.040 nan 8.190 nan 0.000 0.426 265 T N 7.159 121.336 114.554 -0.629 0.000 2.771 265 T HA 0.406 4.756 4.350 -0.000 0.000 0.291 265 T C -2.214 172.167 174.700 -0.533 0.000 0.954 265 T CA -0.758 60.616 62.100 -1.210 0.000 1.045 265 T CB 1.353 69.427 68.868 -1.325 0.000 0.917 265 T HN 0.456 nan 8.240 nan 0.000 0.484 266 P HA 0.093 nan 4.420 nan 0.000 0.268 266 P C -1.476 175.732 177.300 -0.153 0.000 1.208 266 P CA -1.083 61.917 63.100 -0.166 0.000 0.777 266 P CB 0.337 32.005 31.700 -0.053 0.000 0.875 267 P HA -0.122 nan 4.420 nan 0.000 0.217 267 P C -0.129 177.167 177.300 -0.006 0.000 1.154 267 P CA 1.487 64.501 63.100 -0.144 0.000 0.841 267 P CB 0.164 31.691 31.700 -0.289 0.000 0.788 268 H N -0.002 119.065 119.070 -0.005 0.000 2.702 268 H HA 0.417 4.973 4.556 -0.000 0.000 0.252 268 H C -0.168 175.171 175.328 0.018 0.000 1.493 268 H CA -0.688 55.370 56.048 0.016 0.000 1.273 268 H CB 0.045 29.824 29.762 0.029 0.000 1.537 268 H HN 0.079 nan 8.280 nan 0.000 0.547 269 I N 4.066 124.712 120.570 0.126 0.000 2.307 269 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 269 I C -1.078 175.047 176.117 0.013 0.000 1.021 269 I CA -0.648 60.690 61.300 0.062 0.000 1.224 269 I CB 0.031 38.049 38.000 0.031 0.000 1.376 269 I HN 0.293 nan 8.210 nan 0.000 0.470 270 K N 8.427 128.792 120.400 -0.059 0.000 2.501 270 K HA 0.535 4.855 4.320 -0.000 0.000 0.252 270 K C -2.624 173.829 176.600 -0.246 0.000 0.934 270 K CA -1.543 54.612 56.287 -0.220 0.000 0.797 270 K CB 1.776 34.233 32.500 -0.071 0.000 1.270 270 K HN 0.344 nan 8.250 nan 0.000 0.431 271 P HA 0.123 nan 4.420 nan 0.000 0.273 271 P C -0.350 176.748 177.300 -0.337 0.000 1.250 271 P CA -0.375 62.534 63.100 -0.319 0.000 0.793 271 P CB 0.740 32.239 31.700 -0.336 0.000 1.011 272 E N 0.495 120.362 120.200 -0.555 0.000 2.415 272 E HA -0.065 4.285 4.350 -0.000 0.000 0.262 272 E C 1.399 177.546 176.600 -0.756 0.000 1.038 272 E CA -0.163 55.805 56.400 -0.720 0.000 0.921 272 E CB 0.047 29.009 29.700 -1.230 0.000 0.950 272 E HN 0.504 nan 8.360 nan 0.000 0.438 273 W N 5.247 126.255 121.300 -0.486 0.000 2.274 273 W HA -0.364 4.296 4.660 -0.000 0.000 0.314 273 W C 1.070 177.442 176.519 -0.245 0.000 1.254 273 W CA 1.582 58.763 57.345 -0.274 0.000 1.265 273 W CB -1.327 28.071 29.460 -0.104 0.000 1.141 273 W HN 0.763 nan 8.180 nan 0.000 0.505 274 Y N -2.169 117.423 120.300 -1.181 0.000 2.716 274 Y HA 0.066 4.615 4.550 -0.000 0.000 0.302 274 Y C 1.323 177.022 175.900 -0.335 0.000 1.160 274 Y CA 0.364 57.822 58.100 -1.069 0.000 1.362 274 Y CB -1.727 35.523 38.460 -2.017 0.000 0.988 274 Y HN -0.182 nan 8.280 nan 0.000 0.546 275 F N -0.439 119.379 119.950 -0.220 0.000 2.706 275 F HA 0.295 4.822 4.527 -0.000 0.000 0.313 275 F C 1.545 177.327 175.800 -0.029 0.000 1.096 275 F CA -1.266 56.688 58.000 -0.077 0.000 1.219 275 F CB -0.355 38.489 39.000 -0.259 0.000 1.051 275 F HN 0.090 nan 8.300 nan 0.000 0.568 276 L N -0.149 121.224 121.223 0.250 0.000 1.989 276 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 276 L C 2.697 179.716 176.870 0.248 0.000 1.071 276 L CA 2.100 57.090 54.840 0.250 0.000 0.749 276 L CB -1.176 41.020 42.059 0.227 0.000 0.890 276 L HN 0.243 nan 8.230 nan 0.000 0.431 277 F N 0.173 120.169 119.950 0.075 0.000 2.120 277 F HA -0.234 4.293 4.527 -0.000 0.000 0.300 277 F C 2.523 178.322 175.800 -0.002 0.000 1.095 277 F CA 0.945 58.949 58.000 0.006 0.000 1.249 277 F CB -1.005 37.971 39.000 -0.040 0.000 0.995 277 F HN -0.019 nan 8.300 nan 0.000 0.480 278 A N 0.750 122.902 122.820 -1.114 0.000 1.841 278 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 278 A C 2.140 179.543 177.584 -0.300 0.000 1.199 278 A CA 1.685 53.229 52.037 -0.822 0.000 0.621 278 A CB -1.820 16.716 19.000 -0.774 0.000 0.835 278 A HN 0.618 nan 8.150 nan 0.000 0.445 279 Y N 0.852 120.974 120.300 -0.297 0.000 2.062 279 Y HA -0.318 4.232 4.550 -0.000 0.000 0.276 279 Y C 2.731 178.535 175.900 -0.160 0.000 1.189 279 Y CA 1.706 59.694 58.100 -0.186 0.000 1.130 279 Y CB -0.965 37.425 38.460 -0.117 0.000 0.959 279 Y HN 0.337 nan 8.280 nan 0.000 0.499 280 A N 0.155 122.878 122.820 -0.162 0.000 1.883 280 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 280 A C 2.441 179.880 177.584 -0.241 0.000 1.186 280 A CA 2.234 54.119 52.037 -0.253 0.000 0.624 280 A CB -1.219 17.705 19.000 -0.127 0.000 0.822 280 A HN 0.582 nan 8.150 nan 0.000 0.444 281 I N -0.959 119.491 120.570 -0.200 0.000 2.179 281 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 281 I C 2.434 178.436 176.117 -0.192 0.000 1.088 281 I CA 1.370 62.557 61.300 -0.188 0.000 1.357 281 I CB -0.312 37.586 38.000 -0.170 0.000 1.051 281 I HN 0.421 nan 8.210 nan 0.000 0.409 282 L N 1.029 122.138 121.223 -0.191 0.000 2.129 282 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 282 L C 2.475 179.232 176.870 -0.187 0.000 1.087 282 L CA 1.876 56.618 54.840 -0.163 0.000 0.757 282 L CB -0.504 41.477 42.059 -0.131 0.000 0.896 282 L HN 0.106 nan 8.230 nan 0.000 0.434 283 R N -0.970 119.366 120.500 -0.275 0.000 2.240 283 R HA 0.002 4.342 4.340 -0.000 0.000 0.203 283 R C 2.368 178.543 176.300 -0.208 0.000 1.011 283 R CA 0.911 56.837 56.100 -0.290 0.000 1.007 283 R CB -0.268 29.745 30.300 -0.478 0.000 0.911 283 R HN 0.662 nan 8.270 nan 0.000 0.468 284 S N 0.832 116.418 115.700 -0.190 0.000 2.371 284 S HA -0.011 4.459 4.470 -0.000 0.000 0.224 284 S C 1.139 175.665 174.600 -0.123 0.000 1.029 284 S CA 0.446 58.556 58.200 -0.148 0.000 0.978 284 S CB -0.122 62.988 63.200 -0.150 0.000 0.833 284 S HN 0.094 nan 8.310 nan 0.000 0.466 285 I N 4.245 124.739 120.570 -0.127 0.000 2.352 285 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 285 I C -2.182 173.883 176.117 -0.087 0.000 1.036 285 I CA -2.144 59.094 61.300 -0.104 0.000 1.336 285 I CB 1.286 39.223 38.000 -0.106 0.000 1.407 285 I HN 0.155 nan 8.210 nan 0.000 0.497 286 P HA 0.141 nan 4.420 nan 0.000 0.219 286 P C -0.951 176.320 177.300 -0.047 0.000 1.832 286 P CA 0.001 63.066 63.100 -0.057 0.000 1.014 286 P CB 0.078 31.749 31.700 -0.048 0.000 1.939 287 N N 1.694 120.365 118.700 -0.049 0.000 2.666 287 N HA 0.027 4.767 4.740 -0.000 0.000 0.260 287 N C 0.652 176.139 175.510 -0.040 0.000 1.077 287 N CA -0.358 52.668 53.050 -0.040 0.000 1.026 287 N CB 1.883 40.346 38.487 -0.039 0.000 1.653 287 N HN -0.096 nan 8.380 nan 0.000 0.533 288 K N 1.983 122.365 120.400 -0.030 0.000 2.001 288 K HA -0.212 4.108 4.320 -0.000 0.000 0.223 288 K C 1.643 178.225 176.600 -0.030 0.000 1.055 288 K CA 2.036 58.308 56.287 -0.026 0.000 0.965 288 K CB -0.135 32.356 32.500 -0.016 0.000 0.730 288 K HN 0.467 nan 8.250 nan 0.000 0.449 289 L N 0.653 121.859 121.223 -0.029 0.000 2.017 289 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 289 L C 2.233 179.083 176.870 -0.033 0.000 1.073 289 L CA 2.352 57.175 54.840 -0.029 0.000 0.745 289 L CB -1.013 41.027 42.059 -0.031 0.000 0.894 289 L HN 0.435 nan 8.230 nan 0.000 0.432 290 G N -1.026 107.750 108.800 -0.039 0.000 2.514 290 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 290 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 290 G C 1.537 176.402 174.900 -0.058 0.000 1.198 290 G CA 0.762 45.833 45.100 -0.048 0.000 0.780 290 G HN 0.600 nan 8.290 nan 0.000 0.565 291 G N 0.302 109.063 108.800 -0.067 0.000 2.529 291 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 291 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 291 G C 1.826 176.687 174.900 -0.066 0.000 1.177 291 G CA 1.562 46.613 45.100 -0.081 0.000 0.773 291 G HN 0.366 nan 8.290 nan 0.000 0.573 292 V N 0.991 120.876 119.914 -0.048 0.000 2.231 292 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 292 V C 2.984 179.070 176.094 -0.013 0.000 1.054 292 V CA 1.965 64.246 62.300 -0.032 0.000 1.015 292 V CB -0.575 31.238 31.823 -0.016 0.000 0.638 292 V HN 0.394 nan 8.190 nan 0.000 0.444 293 L N -0.205 121.014 121.223 -0.007 0.000 1.971 293 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 293 L C 2.784 179.683 176.870 0.048 0.000 1.072 293 L CA 1.952 56.803 54.840 0.018 0.000 0.758 293 L CB -1.038 41.027 42.059 0.010 0.000 0.889 293 L HN 0.408 nan 8.230 nan 0.000 0.433 294 A N -0.008 122.814 122.820 0.003 0.000 1.903 294 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 294 A C 2.203 179.847 177.584 0.100 0.000 1.191 294 A CA 2.250 54.282 52.037 -0.008 0.000 0.638 294 A CB -0.864 18.043 19.000 -0.156 0.000 0.823 294 A HN 0.365 nan 8.150 nan 0.000 0.451 295 L N -0.276 120.954 121.223 0.011 0.000 1.955 295 L HA -0.112 4.228 4.340 -0.000 0.000 0.213 295 L C 2.740 179.639 176.870 0.048 0.000 1.072 295 L CA 2.657 57.489 54.840 -0.013 0.000 0.755 295 L CB -1.199 40.815 42.059 -0.075 0.000 0.888 295 L HN 0.404 nan 8.230 nan 0.000 0.432 296 A N -0.393 122.455 122.820 0.046 0.000 1.929 296 A HA -0.330 3.990 4.320 -0.000 0.000 0.221 296 A C 2.392 180.040 177.584 0.107 0.000 1.211 296 A CA 3.018 55.093 52.037 0.064 0.000 0.657 296 A CB -1.521 17.510 19.000 0.053 0.000 0.827 296 A HN 0.729 nan 8.150 nan 0.000 0.462 297 A N -0.375 122.548 122.820 0.171 0.000 2.067 297 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 297 A C 2.329 180.032 177.584 0.199 0.000 1.156 297 A CA 1.700 53.859 52.037 0.203 0.000 0.683 297 A CB -0.849 18.339 19.000 0.312 0.000 0.808 297 A HN 1.182 nan 8.150 nan 0.000 0.455 298 S N -0.854 115.051 115.700 0.341 0.000 2.440 298 S HA -0.087 4.383 4.470 -0.000 0.000 0.238 298 S C 1.430 176.174 174.600 0.241 0.000 1.010 298 S CA 1.684 60.075 58.200 0.318 0.000 0.972 298 S CB -0.258 63.072 63.200 0.215 0.000 0.774 298 S HN 0.252 nan 8.310 nan 0.000 0.501 299 V N 0.297 120.330 119.914 0.197 0.000 2.996 299 V HA 0.286 4.406 4.120 -0.000 0.000 0.235 299 V C 2.103 178.319 176.094 0.203 0.000 1.205 299 V CA 0.187 62.625 62.300 0.230 0.000 1.225 299 V CB -0.346 31.607 31.823 0.217 0.000 0.995 299 V HN 0.372 nan 8.190 nan 0.000 0.484 300 L N 0.321 121.649 121.223 0.175 0.000 2.450 300 L HA -0.201 4.139 4.340 -0.000 0.000 0.225 300 L C 2.323 179.317 176.870 0.207 0.000 1.145 300 L CA 1.416 56.374 54.840 0.198 0.000 0.801 300 L CB -0.392 41.719 42.059 0.088 0.000 0.924 300 L HN 0.402 nan 8.230 nan 0.000 0.447 301 I N -0.140 120.498 120.570 0.114 0.000 2.493 301 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 301 I C 2.191 178.355 176.117 0.079 0.000 1.160 301 I CA 1.278 62.597 61.300 0.033 0.000 1.445 301 I CB -0.111 37.812 38.000 -0.127 0.000 1.086 301 I HN 0.141 nan 8.210 nan 0.000 0.433 302 L N -0.893 120.411 121.223 0.136 0.000 2.081 302 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 302 L C 2.384 179.345 176.870 0.153 0.000 1.080 302 L CA 1.504 56.427 54.840 0.138 0.000 0.754 302 L CB -0.936 41.131 42.059 0.013 0.000 0.893 302 L HN 0.196 nan 8.230 nan 0.000 0.433 303 F N -0.271 119.712 119.950 0.054 0.000 2.250 303 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 303 F C 2.316 177.999 175.800 -0.195 0.000 1.077 303 F CA 1.051 59.050 58.000 -0.002 0.000 1.348 303 F CB -0.242 38.727 39.000 -0.052 0.000 1.040 303 F HN 0.005 nan 8.300 nan 0.000 0.509 304 L N -0.860 120.340 121.223 -0.039 0.000 2.209 304 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 304 L C 2.356 179.053 176.870 -0.289 0.000 1.094 304 L CA 0.417 55.133 54.840 -0.207 0.000 0.790 304 L CB -0.599 41.415 42.059 -0.076 0.000 0.932 304 L HN 0.081 nan 8.230 nan 0.000 0.447 305 I N 0.895 121.301 120.570 -0.273 0.000 2.191 305 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 305 I C -0.105 175.591 176.117 -0.702 0.000 1.061 305 I CA 2.143 63.142 61.300 -0.502 0.000 1.329 305 I CB -2.492 35.142 38.000 -0.610 0.000 1.024 305 I HN 0.195 nan 8.210 nan 0.000 0.423 306 P HA -0.124 nan 4.420 nan 0.000 0.220 306 P C 1.529 178.899 177.300 0.116 0.000 1.148 306 P CA 1.254 64.145 63.100 -0.348 0.000 0.803 306 P CB -0.098 31.418 31.700 -0.307 0.000 0.782 307 F N -1.972 117.915 119.950 -0.105 0.000 2.765 307 F HA 0.207 4.734 4.527 -0.000 0.000 0.302 307 F C 1.525 177.305 175.800 -0.033 0.000 1.111 307 F CA -0.132 57.847 58.000 -0.035 0.000 1.359 307 F CB -1.008 37.987 39.000 -0.008 0.000 1.097 307 F HN -0.106 nan 8.300 nan 0.000 0.577 308 L N -0.609 120.662 121.223 0.079 0.000 2.872 308 L HA 0.146 4.486 4.340 -0.000 0.000 0.245 308 L C -0.188 176.687 176.870 0.009 0.000 1.211 308 L CA -0.093 54.761 54.840 0.023 0.000 1.013 308 L CB -0.449 41.585 42.059 -0.043 0.000 1.326 308 L HN 0.004 nan 8.230 nan 0.000 0.525 309 H N 0.658 119.715 119.070 -0.022 0.000 2.594 309 H HA 0.210 4.766 4.556 -0.000 0.000 0.304 309 H C 0.657 176.001 175.328 0.027 0.000 1.068 309 H CA -0.094 55.969 56.048 0.024 0.000 1.308 309 H CB 0.792 30.649 29.762 0.158 0.000 1.409 309 H HN -0.130 nan 8.280 nan 0.000 0.460 310 K N 2.802 123.065 120.400 -0.228 0.000 2.412 310 K HA 0.076 4.396 4.320 -0.000 0.000 0.202 310 K C 0.433 176.930 176.600 -0.172 0.000 1.102 310 K CA -0.056 56.163 56.287 -0.113 0.000 1.027 310 K CB 0.795 33.261 32.500 -0.056 0.000 0.931 310 K HN 0.446 nan 8.250 nan 0.000 0.557 311 S N 1.578 117.036 115.700 -0.403 0.000 2.562 311 S HA 0.078 4.548 4.470 -0.000 0.000 0.281 311 S C 1.159 175.712 174.600 -0.077 0.000 1.333 311 S CA -0.123 57.937 58.200 -0.234 0.000 1.052 311 S CB 0.694 63.734 63.200 -0.267 0.000 0.884 311 S HN 0.026 nan 8.310 nan 0.000 0.506 312 K N 2.389 122.765 120.400 -0.040 0.000 2.439 312 K HA 0.026 4.346 4.320 -0.000 0.000 0.197 312 K C 0.452 177.033 176.600 -0.033 0.000 1.041 312 K CA 0.811 57.059 56.287 -0.065 0.000 0.970 312 K CB 0.039 32.424 32.500 -0.192 0.000 0.773 312 K HN 0.682 nan 8.250 nan 0.000 0.479 313 Q N -0.293 119.514 119.800 0.013 0.000 2.248 313 Q HA 0.253 4.593 4.340 -0.000 0.000 0.263 313 Q C 0.836 176.860 176.000 0.041 0.000 1.007 313 Q CA -0.400 55.415 55.803 0.020 0.000 0.877 313 Q CB 1.909 30.672 28.738 0.041 0.000 1.315 313 Q HN -0.029 nan 8.270 nan 0.000 0.454 314 R N 0.231 120.705 120.500 -0.043 0.000 2.112 314 R HA 0.004 4.344 4.340 -0.000 0.000 0.216 314 R C 0.584 176.773 176.300 -0.185 0.000 1.080 314 R CA 1.281 57.309 56.100 -0.119 0.000 0.996 314 R CB 0.338 30.515 30.300 -0.206 0.000 0.902 314 R HN 0.771 nan 8.270 nan 0.000 0.449 315 T N -3.196 111.217 114.554 -0.235 0.000 2.952 315 T HA 0.291 4.641 4.350 -0.000 0.000 0.286 315 T C 1.050 175.458 174.700 -0.486 0.000 1.024 315 T CA -0.841 61.031 62.100 -0.381 0.000 1.029 315 T CB 1.607 70.262 68.868 -0.354 0.000 1.094 315 T HN 0.019 nan 8.240 nan 0.000 0.515 316 M N 0.437 119.545 119.600 -0.820 0.000 2.447 316 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 316 M C 2.273 178.199 176.300 -0.623 0.000 1.095 316 M CA 0.761 55.575 55.300 -0.809 0.000 1.125 316 M CB -0.798 31.034 32.600 -1.281 0.000 1.389 316 M HN 0.844 nan 8.290 nan 0.000 0.459 317 T N 1.099 115.242 114.554 -0.686 0.000 2.701 317 T HA -0.240 4.110 4.350 -0.000 0.000 0.265 317 T C 1.066 175.762 174.700 -0.008 0.000 1.032 317 T CA 1.645 63.533 62.100 -0.354 0.000 1.158 317 T CB -0.671 67.852 68.868 -0.575 0.000 0.854 317 T HN 0.473 nan 8.240 nan 0.000 0.463 318 F N 0.938 120.819 119.950 -0.114 0.000 2.684 318 F HA 0.350 4.877 4.527 -0.000 0.000 0.298 318 F C 0.873 176.638 175.800 -0.058 0.000 1.120 318 F CA -0.794 57.173 58.000 -0.056 0.000 1.332 318 F CB 0.323 39.304 39.000 -0.031 0.000 0.986 318 F HN -0.161 nan 8.300 nan 0.000 0.524 319 R N 1.440 121.980 120.500 0.066 0.000 2.629 319 R HA 0.156 4.496 4.340 -0.000 0.000 0.275 319 R C -2.116 174.200 176.300 0.026 0.000 1.719 319 R CA -1.382 54.733 56.100 0.026 0.000 1.472 319 R CB 0.775 31.053 30.300 -0.036 0.000 1.237 319 R HN -0.073 nan 8.270 nan 0.000 0.589 320 P HA -0.242 nan 4.420 nan 0.000 0.215 320 P C 1.246 178.606 177.300 0.100 0.000 1.157 320 P CA 1.254 64.409 63.100 0.092 0.000 0.874 320 P CB 0.423 32.173 31.700 0.083 0.000 0.790 321 L N -0.148 121.122 121.223 0.079 0.000 1.956 321 L HA -0.204 4.136 4.340 -0.000 0.000 0.216 321 L C 2.849 179.790 176.870 0.119 0.000 1.073 321 L CA 2.245 57.135 54.840 0.084 0.000 0.762 321 L CB -1.466 40.629 42.059 0.061 0.000 0.889 321 L HN 0.034 nan 8.230 nan 0.000 0.433 322 S N -0.816 114.952 115.700 0.113 0.000 2.372 322 S HA -0.300 4.170 4.470 -0.000 0.000 0.227 322 S C 1.867 176.615 174.600 0.247 0.000 1.044 322 S CA 1.562 59.878 58.200 0.193 0.000 1.050 322 S CB -0.334 62.903 63.200 0.061 0.000 0.901 322 S HN 0.411 nan 8.310 nan 0.000 0.447 323 Q N 0.006 119.892 119.800 0.144 0.000 2.045 323 Q HA -0.154 4.186 4.340 -0.000 0.000 0.206 323 Q C 2.459 178.706 176.000 0.412 0.000 0.991 323 Q CA 1.839 57.782 55.803 0.233 0.000 0.851 323 Q CB -0.604 28.277 28.738 0.238 0.000 0.911 323 Q HN 0.449 nan 8.270 nan 0.000 0.418 324 T N 1.246 115.997 114.554 0.330 0.000 2.720 324 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 324 T C 1.687 176.557 174.700 0.283 0.000 1.037 324 T CA 0.988 63.282 62.100 0.324 0.000 1.144 324 T CB -0.256 68.728 68.868 0.192 0.000 0.864 324 T HN 0.088 nan 8.240 nan 0.000 0.444 325 L N 0.800 122.147 121.223 0.208 0.000 2.046 325 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 325 L C 1.940 178.904 176.870 0.156 0.000 1.077 325 L CA 1.614 56.493 54.840 0.066 0.000 0.747 325 L CB -1.168 40.846 42.059 -0.074 0.000 0.896 325 L HN 0.353 nan 8.230 nan 0.000 0.432 326 F N -1.053 119.046 119.950 0.249 0.000 2.069 326 F HA -0.287 4.240 4.527 -0.000 0.000 0.298 326 F C 1.960 177.722 175.800 -0.064 0.000 1.113 326 F CA 1.947 60.056 58.000 0.183 0.000 1.214 326 F CB -0.609 38.353 39.000 -0.063 0.000 0.978 326 F HN 0.107 nan 8.300 nan 0.000 0.474 327 W N -0.114 121.431 121.300 0.408 0.000 2.425 327 W HA -0.109 4.550 4.660 -0.000 0.000 0.277 327 W C 2.091 178.633 176.519 0.038 0.000 1.231 327 W CA 0.335 57.800 57.345 0.201 0.000 1.248 327 W CB -0.429 29.173 29.460 0.238 0.000 1.117 327 W HN 0.114 nan 8.180 nan 0.000 0.568 328 L N -0.085 121.275 121.223 0.228 0.000 2.056 328 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 328 L C 2.300 179.188 176.870 0.031 0.000 1.078 328 L CA 1.550 56.458 54.840 0.113 0.000 0.749 328 L CB -1.133 40.959 42.059 0.054 0.000 0.901 328 L HN 0.033 nan 8.230 nan 0.000 0.433 329 L N -1.556 119.630 121.223 -0.062 0.000 2.017 329 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 329 L C 2.333 179.150 176.870 -0.088 0.000 1.073 329 L CA 1.707 56.487 54.840 -0.100 0.000 0.745 329 L CB -0.509 41.447 42.059 -0.173 0.000 0.894 329 L HN 0.080 nan 8.230 nan 0.000 0.432 330 V N 0.404 120.192 119.914 -0.211 0.000 2.214 330 V HA -0.396 3.724 4.120 -0.000 0.000 0.247 330 V C 2.806 178.912 176.094 0.020 0.000 1.051 330 V CA 2.137 64.354 62.300 -0.138 0.000 1.003 330 V CB -1.730 30.058 31.823 -0.058 0.000 0.635 330 V HN 0.633 nan 8.190 nan 0.000 0.447 331 A N 0.482 123.360 122.820 0.098 0.000 1.927 331 A HA -0.374 3.946 4.320 -0.000 0.000 0.220 331 A C 2.165 179.798 177.584 0.082 0.000 1.185 331 A CA 2.513 54.608 52.037 0.096 0.000 0.639 331 A CB -1.054 18.012 19.000 0.110 0.000 0.820 331 A HN 0.642 nan 8.150 nan 0.000 0.451 332 N N 0.325 119.076 118.700 0.085 0.000 2.061 332 N HA -0.170 4.570 4.740 -0.000 0.000 0.193 332 N C 1.676 177.265 175.510 0.132 0.000 1.030 332 N CA 2.027 55.146 53.050 0.115 0.000 0.856 332 N CB -0.493 38.071 38.487 0.128 0.000 1.023 332 N HN 0.548 nan 8.380 nan 0.000 0.424 333 L N 0.163 121.454 121.223 0.113 0.000 2.012 333 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 333 L C 2.541 179.447 176.870 0.060 0.000 1.073 333 L CA 0.742 55.628 54.840 0.077 0.000 0.748 333 L CB -0.467 41.584 42.059 -0.012 0.000 0.891 333 L HN 0.198 nan 8.230 nan 0.000 0.431 334 L N -0.050 121.204 121.223 0.052 0.000 2.013 334 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 334 L C 2.346 179.296 176.870 0.133 0.000 1.073 334 L CA 1.817 56.695 54.840 0.063 0.000 0.753 334 L CB -0.259 41.828 42.059 0.047 0.000 0.890 334 L HN 0.101 nan 8.230 nan 0.000 0.432 335 I N -1.232 119.433 120.570 0.157 0.000 2.076 335 I HA -0.386 3.784 4.170 -0.000 0.000 0.237 335 I C 2.403 178.686 176.117 0.275 0.000 1.059 335 I CA 1.681 63.150 61.300 0.282 0.000 1.317 335 I CB -0.506 37.645 38.000 0.252 0.000 1.037 335 I HN 0.224 nan 8.210 nan 0.000 0.398 336 L N 0.162 121.487 121.223 0.170 0.000 2.085 336 L HA -0.334 4.006 4.340 -0.000 0.000 0.218 336 L C 2.645 179.588 176.870 0.121 0.000 1.080 336 L CA 1.938 56.843 54.840 0.109 0.000 0.776 336 L CB -1.014 41.108 42.059 0.105 0.000 0.891 336 L HN 0.345 nan 8.230 nan 0.000 0.437 337 T N -1.499 113.160 114.554 0.176 0.000 2.622 337 T HA -0.279 4.071 4.350 -0.000 0.000 0.266 337 T C 1.261 176.066 174.700 0.176 0.000 1.047 337 T CA 1.831 64.048 62.100 0.195 0.000 1.159 337 T CB -0.476 68.502 68.868 0.184 0.000 0.863 337 T HN 0.589 nan 8.240 nan 0.000 0.422 338 W N 2.209 123.504 121.300 -0.008 0.000 2.304 338 W HA -0.205 4.455 4.660 -0.000 0.000 0.315 338 W C 1.662 178.094 176.519 -0.144 0.000 1.233 338 W CA 0.862 58.167 57.345 -0.066 0.000 1.261 338 W CB -0.763 28.653 29.460 -0.073 0.000 1.150 338 W HN 0.103 nan 8.180 nan 0.000 0.494 339 I N 1.527 121.844 120.570 -0.421 0.000 2.248 339 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 339 I C 2.570 178.389 176.117 -0.498 0.000 1.107 339 I CA 1.932 62.772 61.300 -0.767 0.000 1.373 339 I CB -2.092 35.652 38.000 -0.427 0.000 1.055 339 I HN 0.295 nan 8.210 nan 0.000 0.418 340 G N -0.531 108.152 108.800 -0.194 0.000 2.443 340 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 340 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 340 G C 1.776 176.706 174.900 0.050 0.000 1.131 340 G CA 0.999 46.103 45.100 0.007 0.000 0.775 340 G HN 0.465 nan 8.290 nan 0.000 0.547 341 S N -0.706 114.939 115.700 -0.092 0.000 2.481 341 S HA 0.060 4.530 4.470 -0.000 0.000 0.231 341 S C 1.047 175.529 174.600 -0.196 0.000 0.996 341 S CA 0.466 58.617 58.200 -0.082 0.000 0.942 341 S CB -0.103 63.083 63.200 -0.023 0.000 0.768 341 S HN 0.287 nan 8.310 nan 0.000 0.520 342 Q N 1.804 121.343 119.800 -0.435 0.000 2.257 342 Q HA 0.505 4.845 4.340 -0.000 0.000 0.262 342 Q C -2.594 173.266 176.000 -0.234 0.000 0.997 342 Q CA -2.605 52.888 55.803 -0.518 0.000 0.873 342 Q CB 1.124 28.957 28.738 -1.509 0.000 1.312 342 Q HN 0.273 nan 8.270 nan 0.000 0.450 343 P HA 0.056 nan 4.420 nan 0.000 0.274 343 P C -0.225 177.140 177.300 0.107 0.000 1.246 343 P CA -0.352 62.789 63.100 0.068 0.000 0.795 343 P CB 0.553 32.312 31.700 0.098 0.000 1.006 344 V N -1.016 118.924 119.914 0.044 0.000 2.364 344 V HA 0.343 4.463 4.120 -0.000 0.000 0.252 344 V C 0.270 176.390 176.094 0.043 0.000 1.075 344 V CA 0.292 62.605 62.300 0.022 0.000 1.033 344 V CB -1.332 30.478 31.823 -0.022 0.000 1.116 344 V HN 0.506 nan 8.190 nan 0.000 0.488 345 E N 1.316 121.555 120.200 0.065 0.000 2.429 345 E HA 0.321 4.671 4.350 -0.000 0.000 0.280 345 E C -1.396 175.176 176.600 -0.046 0.000 1.068 345 E CA -1.038 55.367 56.400 0.009 0.000 0.837 345 E CB 1.993 31.679 29.700 -0.023 0.000 1.357 345 E HN 0.857 nan 8.360 nan 0.000 0.455 346 H N 2.360 121.341 119.070 -0.149 0.000 2.732 346 H HA 0.126 4.682 4.556 -0.000 0.000 0.351 346 H C -1.444 173.659 175.328 -0.376 0.000 1.090 346 H CA -0.896 55.044 56.048 -0.179 0.000 1.431 346 H CB 0.992 30.682 29.762 -0.119 0.000 1.447 346 H HN 0.231 nan 8.280 nan 0.000 0.582 347 P HA -0.110 nan 4.420 nan 0.000 0.221 347 P C 1.359 178.448 177.300 -0.352 0.000 1.155 347 P CA 0.848 63.309 63.100 -1.064 0.000 0.812 347 P CB 0.200 31.454 31.700 -0.744 0.000 0.801 348 F N 0.580 120.369 119.950 -0.269 0.000 2.065 348 F HA -0.320 4.207 4.527 -0.000 0.000 0.286 348 F C 2.517 178.193 175.800 -0.206 0.000 1.072 348 F CA 0.751 58.588 58.000 -0.273 0.000 1.288 348 F CB -1.162 37.665 39.000 -0.289 0.000 0.963 348 F HN -0.165 nan 8.300 nan 0.000 0.496 349 I N -0.406 120.198 120.570 0.057 0.000 2.118 349 I HA -0.319 3.851 4.170 -0.000 0.000 0.241 349 I C 2.436 178.551 176.117 -0.003 0.000 1.070 349 I CA 1.538 62.842 61.300 0.007 0.000 1.327 349 I CB -0.466 37.545 38.000 0.019 0.000 1.034 349 I HN 0.154 nan 8.210 nan 0.000 0.405 350 I N 1.119 121.698 120.570 0.015 0.000 2.226 350 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 350 I C 2.272 178.396 176.117 0.012 0.000 1.100 350 I CA 1.571 62.884 61.300 0.021 0.000 1.374 350 I CB -0.274 37.760 38.000 0.056 0.000 1.057 350 I HN 0.093 nan 8.210 nan 0.000 0.413 351 I N 0.120 120.698 120.570 0.013 0.000 2.163 351 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 351 I C 2.591 178.719 176.117 0.017 0.000 1.085 351 I CA 1.446 62.773 61.300 0.045 0.000 1.347 351 I CB -1.514 36.545 38.000 0.099 0.000 1.044 351 I HN 0.343 nan 8.210 nan 0.000 0.408 352 G N 0.318 109.097 108.800 -0.036 0.000 2.545 352 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.217 352 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.217 352 G C 1.489 176.362 174.900 -0.045 0.000 1.218 352 G CA 0.818 45.877 45.100 -0.069 0.000 0.787 352 G HN 0.415 nan 8.290 nan 0.000 0.571 353 Q N -0.810 118.961 119.800 -0.048 0.000 2.065 353 Q HA -0.251 4.089 4.340 -0.000 0.000 0.213 353 Q C 2.783 178.769 176.000 -0.022 0.000 1.012 353 Q CA 1.951 57.727 55.803 -0.046 0.000 0.876 353 Q CB -0.317 28.400 28.738 -0.035 0.000 0.954 353 Q HN 0.360 nan 8.270 nan 0.000 0.413 354 M N -0.141 119.462 119.600 0.004 0.000 2.115 354 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 354 M C 2.433 178.759 176.300 0.043 0.000 1.071 354 M CA 1.908 57.223 55.300 0.025 0.000 1.100 354 M CB -1.544 31.080 32.600 0.041 0.000 1.292 354 M HN 0.342 nan 8.290 nan 0.000 0.415 355 A N 0.022 122.877 122.820 0.058 0.000 1.971 355 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 355 A C 2.459 180.114 177.584 0.119 0.000 1.182 355 A CA 2.566 54.658 52.037 0.092 0.000 0.649 355 A CB -0.937 18.120 19.000 0.095 0.000 0.818 355 A HN 0.592 nan 8.150 nan 0.000 0.458 356 S N -0.632 115.103 115.700 0.058 0.000 2.338 356 S HA -0.103 4.367 4.470 -0.000 0.000 0.218 356 S C 1.807 176.473 174.600 0.110 0.000 1.032 356 S CA 1.279 59.510 58.200 0.052 0.000 0.999 356 S CB -0.577 62.567 63.200 -0.093 0.000 0.905 356 S HN 0.392 nan 8.310 nan 0.000 0.439 357 L N 2.275 123.510 121.223 0.021 0.000 2.010 357 L HA -0.237 4.103 4.340 -0.000 0.000 0.219 357 L C 2.685 179.633 176.870 0.130 0.000 1.077 357 L CA 2.245 57.107 54.840 0.037 0.000 0.773 357 L CB -0.973 41.093 42.059 0.013 0.000 0.892 357 L HN 0.497 nan 8.230 nan 0.000 0.436 358 S N -2.266 113.508 115.700 0.123 0.000 2.399 358 S HA -0.270 4.200 4.470 -0.000 0.000 0.231 358 S C 1.966 176.665 174.600 0.165 0.000 1.022 358 S CA 1.148 59.415 58.200 0.112 0.000 0.983 358 S CB -1.103 62.149 63.200 0.087 0.000 0.803 358 S HN 0.545 nan 8.310 nan 0.000 0.480 359 Y N 1.900 122.278 120.300 0.130 0.000 2.062 359 Y HA -0.093 4.457 4.550 -0.000 0.000 0.272 359 Y C 1.940 177.968 175.900 0.215 0.000 1.117 359 Y CA 1.600 59.802 58.100 0.169 0.000 1.095 359 Y CB -0.928 37.689 38.460 0.261 0.000 0.985 359 Y HN 0.169 nan 8.280 nan 0.000 0.479 360 F N 0.792 120.872 119.950 0.217 0.000 2.147 360 F HA -0.292 4.235 4.527 -0.000 0.000 0.301 360 F C 2.555 178.330 175.800 -0.042 0.000 1.084 360 F CA 2.170 60.209 58.000 0.067 0.000 1.268 360 F CB -1.335 37.760 39.000 0.158 0.000 1.009 360 F HN 0.121 nan 8.300 nan 0.000 0.486 361 T N 0.147 114.801 114.554 0.167 0.000 2.821 361 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 361 T C 2.227 176.888 174.700 -0.066 0.000 1.046 361 T CA 1.211 63.340 62.100 0.050 0.000 1.139 361 T CB -0.373 68.521 68.868 0.044 0.000 0.871 361 T HN 0.178 nan 8.240 nan 0.000 0.454 362 I N 0.580 121.066 120.570 -0.141 0.000 2.286 362 I HA -0.114 4.056 4.170 -0.000 0.000 0.248 362 I C 2.157 178.069 176.117 -0.343 0.000 1.115 362 I CA 1.144 62.247 61.300 -0.329 0.000 1.392 362 I CB -0.256 37.515 38.000 -0.383 0.000 1.065 362 I HN 0.208 nan 8.210 nan 0.000 0.418 363 L N -0.173 120.927 121.223 -0.205 0.000 2.044 363 L HA -0.156 4.184 4.340 -0.000 0.000 0.205 363 L C 2.357 179.217 176.870 -0.016 0.000 1.075 363 L CA 1.197 56.006 54.840 -0.053 0.000 0.747 363 L CB -0.291 41.616 42.059 -0.253 0.000 0.903 363 L HN 0.229 nan 8.230 nan 0.000 0.435 364 L N -1.144 120.050 121.223 -0.049 0.000 2.270 364 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 364 L C 1.873 178.749 176.870 0.010 0.000 1.104 364 L CA 0.958 55.793 54.840 -0.008 0.000 0.804 364 L CB 0.218 42.289 42.059 0.019 0.000 0.937 364 L HN 0.256 nan 8.230 nan 0.000 0.450 365 I N -2.322 118.243 120.570 -0.009 0.000 4.399 365 I HA -0.063 4.107 4.170 -0.000 0.000 0.301 365 I C 1.841 177.939 176.117 -0.032 0.000 1.198 365 I CA 0.049 61.344 61.300 -0.008 0.000 1.315 365 I CB 0.409 38.408 38.000 -0.002 0.000 1.452 365 I HN -0.049 nan 8.210 nan 0.000 0.457 366 L N 0.267 121.431 121.223 -0.099 0.000 2.093 366 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 366 L C 2.449 179.242 176.870 -0.128 0.000 1.085 366 L CA 1.814 56.565 54.840 -0.148 0.000 0.755 366 L CB -0.490 41.423 42.059 -0.243 0.000 0.904 366 L HN 0.227 nan 8.230 nan 0.000 0.435 367 F N 0.917 120.837 119.950 -0.051 0.000 2.084 367 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 367 F C 0.119 175.878 175.800 -0.068 0.000 1.111 367 F CA 1.158 59.121 58.000 -0.062 0.000 1.224 367 F CB -1.362 37.587 39.000 -0.085 0.000 0.991 367 F HN 0.107 nan 8.300 nan 0.000 0.471 368 P HA -0.118 nan 4.420 nan 0.000 0.217 368 P C 1.377 178.696 177.300 0.032 0.000 1.150 368 P CA 1.720 64.852 63.100 0.053 0.000 0.832 368 P CB -0.242 31.482 31.700 0.041 0.000 0.787 369 T N 0.552 115.123 114.554 0.029 0.000 2.770 369 T HA -0.036 4.314 4.350 -0.000 0.000 0.263 369 T C 1.951 176.662 174.700 0.019 0.000 1.039 369 T CA 0.779 62.888 62.100 0.015 0.000 1.142 369 T CB -0.532 68.338 68.868 0.004 0.000 0.868 369 T HN -0.054 nan 8.240 nan 0.000 0.435 370 I N 1.515 122.101 120.570 0.027 0.000 2.208 370 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 370 I C 2.872 179.010 176.117 0.035 0.000 1.097 370 I CA 1.472 62.793 61.300 0.034 0.000 1.363 370 I CB -1.631 36.401 38.000 0.054 0.000 1.051 370 I HN 0.322 nan 8.210 nan 0.000 0.413 371 G N 0.384 109.206 108.800 0.037 0.000 2.513 371 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.219 371 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.219 371 G C 1.669 176.557 174.900 -0.019 0.000 1.160 371 G CA 1.691 46.781 45.100 -0.017 0.000 0.767 371 G HN 0.314 nan 8.290 nan 0.000 0.571 372 T N 0.829 115.380 114.554 -0.005 0.000 2.612 372 T HA -0.079 4.271 4.350 -0.000 0.000 0.259 372 T C 2.321 177.032 174.700 0.018 0.000 1.065 372 T CA 1.104 63.208 62.100 0.006 0.000 1.167 372 T CB -0.460 68.413 68.868 0.009 0.000 0.863 372 T HN 0.110 nan 8.240 nan 0.000 0.407 373 L N 1.025 122.258 121.223 0.017 0.000 2.058 373 L HA -0.292 4.048 4.340 -0.000 0.000 0.226 373 L C 2.531 179.416 176.870 0.025 0.000 1.089 373 L CA 2.025 56.877 54.840 0.020 0.000 0.799 373 L CB -0.438 41.632 42.059 0.017 0.000 0.900 373 L HN 0.372 nan 8.230 nan 0.000 0.442 374 E N -0.838 119.378 120.200 0.026 0.000 2.048 374 E HA -0.297 4.053 4.350 -0.000 0.000 0.202 374 E C 1.950 178.580 176.600 0.051 0.000 1.021 374 E CA 1.723 58.143 56.400 0.033 0.000 0.825 374 E CB -0.188 29.529 29.700 0.028 0.000 0.756 374 E HN 0.551 nan 8.360 nan 0.000 0.454 375 N N 0.800 119.538 118.700 0.063 0.000 2.037 375 N HA -0.212 4.528 4.740 -0.000 0.000 0.196 375 N C 1.553 177.126 175.510 0.105 0.000 1.034 375 N CA 1.308 54.431 53.050 0.122 0.000 0.861 375 N CB -0.324 38.228 38.487 0.108 0.000 1.039 375 N HN 0.162 nan 8.380 nan 0.000 0.427 376 K N 0.300 120.738 120.400 0.063 0.000 2.286 376 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 376 K C 1.724 178.331 176.600 0.011 0.000 1.045 376 K CA 0.881 57.191 56.287 0.038 0.000 0.935 376 K CB -0.146 32.370 32.500 0.027 0.000 0.737 376 K HN 0.273 nan 8.250 nan 0.000 0.460 377 M N 0.119 119.727 119.600 0.013 0.000 2.618 377 M HA 0.008 4.488 4.480 -0.000 0.000 0.240 377 M C 1.254 177.535 176.300 -0.032 0.000 1.123 377 M CA 0.745 56.041 55.300 -0.006 0.000 1.060 377 M CB 0.334 32.936 32.600 0.004 0.000 1.535 377 M HN 0.066 nan 8.290 nan 0.000 0.507 378 L N -0.844 120.353 121.223 -0.043 0.000 2.664 378 L HA 0.199 4.539 4.340 -0.000 0.000 0.233 378 L C 0.304 177.011 176.870 -0.272 0.000 1.113 378 L CA -0.096 54.665 54.840 -0.131 0.000 0.896 378 L CB 0.091 42.105 42.059 -0.076 0.000 1.163 378 L HN 0.383 nan 8.230 nan 0.000 0.497 379 N N -0.848 117.750 118.700 -0.169 0.000 2.924 379 N HA -0.219 4.521 4.740 -0.000 0.000 0.246 379 N C -0.670 174.733 175.510 -0.179 0.000 1.120 379 N CA 0.354 53.309 53.050 -0.158 0.000 0.691 379 N CB -1.480 36.903 38.487 -0.173 0.000 1.036 379 N HN 0.324 nan 8.380 nan 0.000 0.557 380 Y N 0.000 120.300 120.300 0.000 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 380 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758