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 3h1k_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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 A N 1.002 123.831 122.820 0.015 0.000 2.498 2 A HA 0.791 5.111 4.320 -0.000 0.000 0.298 2 A C -2.057 175.536 177.584 0.014 0.000 1.075 2 A CA -0.783 51.262 52.037 0.015 0.000 0.714 2 A CB 0.880 19.891 19.000 0.018 0.000 1.299 2 A HN 0.281 nan 8.150 nan 0.000 0.407 3 P HA -0.073 nan 4.420 nan 0.000 0.205 3 P C 0.353 177.658 177.300 0.008 0.000 1.203 3 P CA 0.833 63.938 63.100 0.009 0.000 0.926 3 P CB -0.486 31.219 31.700 0.008 0.000 0.767 4 N N 0.512 119.217 118.700 0.008 0.000 2.240 4 N HA -0.032 4.708 4.740 -0.000 0.000 0.250 4 N C 0.662 176.175 175.510 0.004 0.000 1.316 4 N CA 0.170 53.222 53.050 0.004 0.000 0.894 4 N CB 0.327 38.817 38.487 0.005 0.000 1.101 4 N HN 0.030 nan 8.380 nan 0.000 0.491 5 I N -0.671 119.895 120.570 -0.006 0.000 3.707 5 I HA 0.154 4.324 4.170 -0.000 0.000 0.330 5 I C 0.995 177.105 176.117 -0.012 0.000 1.572 5 I CA 0.048 61.340 61.300 -0.012 0.000 1.104 5 I CB -0.857 37.113 38.000 -0.050 0.000 1.240 5 I HN 0.686 nan 8.210 nan 0.000 0.475 6 R N -0.209 120.298 120.500 0.011 0.000 2.549 6 R HA 0.364 4.704 4.340 -0.000 0.000 0.344 6 R C 0.688 177.015 176.300 0.046 0.000 0.979 6 R CA -0.168 55.947 56.100 0.025 0.000 1.140 6 R CB 0.292 30.594 30.300 0.003 0.000 1.377 6 R HN 0.024 nan 8.270 nan 0.000 0.541 7 K N 0.328 120.755 120.400 0.045 0.000 2.464 7 K HA 0.121 4.441 4.320 -0.000 0.000 0.206 7 K C 0.872 177.498 176.600 0.043 0.000 1.186 7 K CA 0.619 56.929 56.287 0.038 0.000 0.990 7 K CB 1.349 33.865 32.500 0.027 0.000 1.003 7 K HN 0.167 nan 8.250 nan 0.000 0.562 8 S N -0.535 115.201 115.700 0.059 0.000 2.539 8 S HA 0.102 4.572 4.470 -0.000 0.000 0.221 8 S C -0.095 174.559 174.600 0.090 0.000 0.987 8 S CA -0.330 57.904 58.200 0.056 0.000 0.929 8 S CB -0.208 63.020 63.200 0.046 0.000 0.832 8 S HN 0.192 nan 8.310 nan 0.000 0.492 9 H N 3.590 122.658 119.070 -0.004 0.000 2.581 9 H HA 0.406 4.962 4.556 -0.000 0.000 0.308 9 H C -2.055 173.269 175.328 -0.006 0.000 1.040 9 H CA -1.826 54.219 56.048 -0.005 0.000 1.231 9 H CB 1.499 31.257 29.762 -0.006 0.000 1.396 9 H HN -0.056 nan 8.280 nan 0.000 0.467 10 P HA -0.156 nan 4.420 nan 0.000 0.231 10 P C 0.601 177.816 177.300 -0.142 0.000 1.154 10 P CA 0.966 63.970 63.100 -0.161 0.000 0.762 10 P CB 0.613 32.212 31.700 -0.167 0.000 0.790 11 L N -1.675 119.458 121.223 -0.150 0.000 2.588 11 L HA 0.162 4.502 4.340 -0.000 0.000 0.194 11 L C 2.453 179.404 176.870 0.135 0.000 1.070 11 L CA 0.208 55.058 54.840 0.016 0.000 0.852 11 L CB -0.387 41.700 42.059 0.048 0.000 1.199 11 L HN -0.203 nan 8.230 nan 0.000 0.486 12 L N 0.509 121.917 121.223 0.308 0.000 2.353 12 L HA -0.195 4.145 4.340 -0.000 0.000 0.220 12 L C 2.260 179.180 176.870 0.084 0.000 1.133 12 L CA 0.996 55.926 54.840 0.149 0.000 0.798 12 L CB -0.427 41.684 42.059 0.087 0.000 0.922 12 L HN 0.254 nan 8.230 nan 0.000 0.445 13 K N 0.444 120.895 120.400 0.085 0.000 2.504 13 K HA -0.051 4.269 4.320 -0.000 0.000 0.195 13 K C 1.613 178.229 176.600 0.028 0.000 1.036 13 K CA 0.747 57.061 56.287 0.045 0.000 0.984 13 K CB 0.203 32.723 32.500 0.034 0.000 0.788 13 K HN 0.368 nan 8.250 nan 0.000 0.488 14 M N -0.474 119.144 119.600 0.029 0.000 2.379 14 M HA 0.166 4.646 4.480 -0.000 0.000 0.265 14 M C 1.245 177.554 176.300 0.015 0.000 1.095 14 M CA 0.156 55.468 55.300 0.019 0.000 1.075 14 M CB 0.635 33.240 32.600 0.008 0.000 1.443 14 M HN 0.013 nan 8.290 nan 0.000 0.519 15 I N -0.172 120.407 120.570 0.016 0.000 3.783 15 I HA -0.020 4.150 4.170 -0.000 0.000 0.310 15 I C 1.726 177.834 176.117 -0.014 0.000 1.274 15 I CA 0.494 61.794 61.300 -0.001 0.000 1.294 15 I CB -0.238 37.765 38.000 0.004 0.000 1.051 15 I HN 0.304 nan 8.210 nan 0.000 0.435 16 N N 1.308 120.007 118.700 -0.001 0.000 2.426 16 N HA 0.008 4.748 4.740 -0.000 0.000 0.205 16 N C 0.777 176.281 175.510 -0.010 0.000 1.040 16 N CA 0.611 53.660 53.050 -0.003 0.000 0.990 16 N CB 0.204 38.698 38.487 0.011 0.000 1.215 16 N HN -0.047 nan 8.380 nan 0.000 0.491 17 N N 0.641 119.340 118.700 -0.001 0.000 3.059 17 N HA 0.004 4.743 4.740 -0.000 0.000 0.321 17 N C -0.365 175.129 175.510 -0.026 0.000 1.224 17 N CA 0.686 53.729 53.050 -0.013 0.000 1.197 17 N CB -0.094 38.396 38.487 0.004 0.000 1.453 17 N HN 0.520 nan 8.380 nan 0.000 0.544 18 S N -2.063 113.593 115.700 -0.073 0.000 2.518 18 S HA 0.068 4.538 4.470 -0.000 0.000 0.174 18 S C 0.379 174.864 174.600 -0.193 0.000 0.802 18 S CA -0.369 57.795 58.200 -0.060 0.000 1.700 18 S CB -0.183 63.102 63.200 0.141 0.000 1.216 18 S HN 0.230 nan 8.310 nan 0.000 0.574 19 L N 0.500 121.583 121.223 -0.233 0.000 4.114 19 L HA 0.541 4.881 4.340 -0.000 0.000 0.398 19 L C 0.568 177.348 176.870 -0.149 0.000 1.159 19 L CA 0.173 54.743 54.840 -0.450 0.000 1.399 19 L CB 0.519 42.396 42.059 -0.302 0.000 1.605 19 L HN 0.266 nan 8.230 nan 0.000 0.629 20 I N -1.235 119.352 120.570 0.029 0.000 4.317 20 I HA 0.089 4.259 4.170 -0.000 0.000 0.289 20 I C 0.560 176.799 176.117 0.204 0.000 1.164 20 I CA 0.340 61.754 61.300 0.190 0.000 1.312 20 I CB 0.901 38.945 38.000 0.072 0.000 1.569 20 I HN -0.029 nan 8.210 nan 0.000 0.450 21 D N 1.288 121.753 120.400 0.108 0.000 2.349 21 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 21 D C 0.435 176.787 176.300 0.086 0.000 1.063 21 D CA -0.036 54.021 54.000 0.096 0.000 0.847 21 D CB 0.386 41.219 40.800 0.055 0.000 0.933 21 D HN -0.058 nan 8.370 nan 0.000 0.513 22 L N 2.106 123.373 121.223 0.072 0.000 2.628 22 L HA 0.149 4.489 4.340 -0.000 0.000 0.274 22 L C -2.360 174.570 176.870 0.100 0.000 1.209 22 L CA -1.201 53.648 54.840 0.016 0.000 0.930 22 L CB 0.092 42.098 42.059 -0.088 0.000 1.183 22 L HN -0.181 nan 8.230 nan 0.000 0.492 23 P HA 0.245 nan 4.420 nan 0.000 0.269 23 P C -1.217 176.134 177.300 0.085 0.000 1.252 23 P CA 0.098 63.243 63.100 0.075 0.000 0.780 23 P CB 0.697 32.419 31.700 0.037 0.000 0.829 24 A N 5.845 128.753 122.820 0.146 0.000 2.350 24 A HA 0.726 5.046 4.320 -0.000 0.000 0.324 24 A C -2.626 175.009 177.584 0.085 0.000 1.118 24 A CA -2.259 49.840 52.037 0.104 0.000 0.783 24 A CB 0.670 19.779 19.000 0.182 0.000 1.236 24 A HN 0.263 nan 8.150 nan 0.000 0.457 25 P HA 0.024 nan 4.420 nan 0.000 0.270 25 P C 0.868 178.191 177.300 0.039 0.000 1.227 25 P CA 0.428 63.495 63.100 -0.056 0.000 0.788 25 P CB 0.623 32.207 31.700 -0.193 0.000 0.926 26 S N -0.331 115.364 115.700 -0.008 0.000 2.535 26 S HA -0.017 4.453 4.470 -0.000 0.000 0.214 26 S C 0.946 175.511 174.600 -0.058 0.000 0.980 26 S CA 0.081 58.257 58.200 -0.040 0.000 0.907 26 S CB -0.686 62.443 63.200 -0.119 0.000 0.790 26 S HN 0.567 nan 8.310 nan 0.000 0.510 27 N N 2.058 120.707 118.700 -0.084 0.000 2.235 27 N HA 0.129 4.869 4.740 -0.000 0.000 0.231 27 N C 0.297 175.674 175.510 -0.222 0.000 1.177 27 N CA -0.536 52.442 53.050 -0.119 0.000 0.874 27 N CB -0.263 38.160 38.487 -0.106 0.000 1.097 27 N HN 0.680 nan 8.380 nan 0.000 0.518 28 I N 0.038 120.416 120.570 -0.320 0.000 2.634 28 I HA 0.247 4.417 4.170 -0.000 0.000 0.284 28 I C 0.678 176.650 176.117 -0.242 0.000 1.124 28 I CA -0.722 60.165 61.300 -0.688 0.000 1.417 28 I CB 0.900 38.214 38.000 -1.144 0.000 1.396 28 I HN 0.037 nan 8.210 nan 0.000 0.571 29 S N 4.366 119.992 115.700 -0.123 0.000 2.566 29 S HA 0.591 5.061 4.470 -0.000 0.000 0.277 29 S C 1.301 176.013 174.600 0.186 0.000 1.150 29 S CA -0.243 58.031 58.200 0.123 0.000 1.032 29 S CB 0.996 64.342 63.200 0.243 0.000 1.157 29 S HN 0.870 nan 8.310 nan 0.000 0.507 30 A N -0.655 122.166 122.820 0.001 0.000 2.067 30 A HA 0.049 4.369 4.320 -0.000 0.000 0.219 30 A C 1.470 178.910 177.584 -0.241 0.000 1.158 30 A CA 0.709 52.619 52.037 -0.211 0.000 0.661 30 A CB -1.183 17.570 19.000 -0.412 0.000 0.801 30 A HN 0.845 nan 8.150 nan 0.000 0.452 31 W N -1.796 119.665 121.300 0.269 0.000 3.096 31 W HA 0.044 4.704 4.660 -0.000 0.000 0.241 31 W C 1.344 177.897 176.519 0.057 0.000 1.316 31 W CA -0.551 56.949 57.345 0.258 0.000 1.520 31 W CB -0.149 29.399 29.460 0.146 0.000 1.128 31 W HN 0.462 nan 8.180 nan 0.000 0.707 32 W N -0.539 120.807 121.300 0.076 0.000 2.998 32 W HA 0.044 4.704 4.660 -0.000 0.000 0.336 32 W C 0.839 177.362 176.519 0.007 0.000 1.112 32 W CA -0.107 57.271 57.345 0.055 0.000 1.682 32 W CB -0.145 29.290 29.460 -0.043 0.000 1.065 32 W HN -0.105 nan 8.180 nan 0.000 0.570 33 N N 0.611 119.290 118.700 -0.034 0.000 2.354 33 N HA -0.102 4.638 4.740 -0.000 0.000 0.179 33 N C 1.193 176.574 175.510 -0.216 0.000 1.021 33 N CA 1.043 53.995 53.050 -0.163 0.000 0.887 33 N CB -0.885 37.390 38.487 -0.354 0.000 0.974 33 N HN -0.059 nan 8.380 nan 0.000 0.437 34 F N 0.976 120.989 119.950 0.105 0.000 2.307 34 F HA -0.023 4.504 4.527 -0.000 0.000 0.301 34 F C 2.370 178.162 175.800 -0.014 0.000 1.076 34 F CA 0.777 58.805 58.000 0.047 0.000 1.383 34 F CB -1.102 37.971 39.000 0.122 0.000 1.055 34 F HN 0.058 nan 8.300 nan 0.000 0.526 35 G N 0.165 109.096 108.800 0.217 0.000 2.552 35 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.216 35 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.216 35 G C 1.864 176.773 174.900 0.015 0.000 1.240 35 G CA 1.649 46.817 45.100 0.113 0.000 0.796 35 G HN 0.435 nan 8.290 nan 0.000 0.568 36 S N 0.763 116.513 115.700 0.084 0.000 2.370 36 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 36 S C 2.422 177.030 174.600 0.014 0.000 1.033 36 S CA 1.461 59.703 58.200 0.070 0.000 1.011 36 S CB -0.578 62.709 63.200 0.145 0.000 0.852 36 S HN 0.284 nan 8.310 nan 0.000 0.457 37 L N 0.860 122.086 121.223 0.005 0.000 1.990 37 L HA -0.143 4.197 4.340 -0.000 0.000 0.213 37 L C 2.821 179.628 176.870 -0.104 0.000 1.072 37 L CA 1.729 56.576 54.840 0.011 0.000 0.755 37 L CB -0.751 41.321 42.059 0.021 0.000 0.889 37 L HN 0.325 nan 8.230 nan 0.000 0.432 38 L N -0.759 120.323 121.223 -0.235 0.000 2.051 38 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 38 L C 2.768 179.399 176.870 -0.399 0.000 1.076 38 L CA 1.415 55.957 54.840 -0.498 0.000 0.758 38 L CB -0.640 41.090 42.059 -0.548 0.000 0.890 38 L HN 0.334 nan 8.230 nan 0.000 0.433 39 A N -0.205 122.498 122.820 -0.195 0.000 1.824 39 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 39 A C 2.197 179.744 177.584 -0.060 0.000 1.209 39 A CA 2.001 53.980 52.037 -0.097 0.000 0.614 39 A CB -1.139 17.841 19.000 -0.033 0.000 0.852 39 A HN 0.165 nan 8.150 nan 0.000 0.447 40 V N -0.508 119.395 119.914 -0.017 0.000 2.311 40 V HA -0.428 3.692 4.120 -0.000 0.000 0.256 40 V C 2.654 178.764 176.094 0.027 0.000 1.077 40 V CA 2.242 64.554 62.300 0.021 0.000 1.067 40 V CB -1.859 29.995 31.823 0.051 0.000 0.659 40 V HN 0.782 nan 8.190 nan 0.000 0.451 41 C N -0.645 118.645 119.300 -0.016 0.000 2.393 41 C HA -0.191 4.269 4.460 -0.000 0.000 0.276 41 C C 2.635 177.696 174.990 0.117 0.000 1.215 41 C CA 1.673 60.689 59.018 -0.002 0.000 1.743 41 C CB -1.044 26.492 27.740 -0.341 0.000 2.044 41 C HN 0.619 nan 8.230 nan 0.000 0.464 42 L N 0.640 121.936 121.223 0.122 0.000 1.970 42 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 42 L C 2.402 179.340 176.870 0.112 0.000 1.071 42 L CA 2.263 57.257 54.840 0.258 0.000 0.751 42 L CB -0.861 41.301 42.059 0.171 0.000 0.889 42 L HN 0.240 nan 8.230 nan 0.000 0.432 43 M N -0.753 118.888 119.600 0.068 0.000 2.146 43 M HA -0.237 4.243 4.480 -0.000 0.000 0.256 43 M C 2.060 178.394 176.300 0.058 0.000 1.075 43 M CA 2.398 57.730 55.300 0.053 0.000 1.082 43 M CB -1.878 30.747 32.600 0.041 0.000 1.355 43 M HN 0.490 nan 8.290 nan 0.000 0.402 44 T N -1.364 113.237 114.554 0.079 0.000 2.814 44 T HA -0.062 4.287 4.350 -0.000 0.000 0.254 44 T C 1.844 176.614 174.700 0.116 0.000 1.037 44 T CA 0.552 62.707 62.100 0.090 0.000 1.143 44 T CB -0.255 68.679 68.868 0.110 0.000 0.866 44 T HN 0.230 nan 8.240 nan 0.000 0.431 45 Q N 1.039 120.925 119.800 0.145 0.000 2.062 45 Q HA -0.098 4.242 4.340 -0.000 0.000 0.209 45 Q C 2.470 178.543 176.000 0.121 0.000 0.996 45 Q CA 1.497 57.397 55.803 0.162 0.000 0.859 45 Q CB -0.806 27.958 28.738 0.043 0.000 0.920 45 Q HN 0.556 nan 8.270 nan 0.000 0.415 46 I N 0.265 120.827 120.570 -0.014 0.000 2.151 46 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 46 I C 2.374 178.438 176.117 -0.089 0.000 1.080 46 I CA 0.945 62.161 61.300 -0.139 0.000 1.339 46 I CB -0.327 37.586 38.000 -0.145 0.000 1.039 46 I HN 0.176 nan 8.210 nan 0.000 0.409 47 L N 0.594 121.810 121.223 -0.011 0.000 2.005 47 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 47 L C 2.793 179.650 176.870 -0.021 0.000 1.072 47 L CA 2.592 57.430 54.840 -0.003 0.000 0.744 47 L CB -0.931 41.140 42.059 0.019 0.000 0.895 47 L HN 0.440 nan 8.230 nan 0.000 0.433 48 T N -3.725 110.838 114.554 0.015 0.000 2.867 48 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 48 T C 1.987 176.557 174.700 -0.217 0.000 1.057 48 T CA 0.793 62.883 62.100 -0.017 0.000 1.136 48 T CB -1.405 67.536 68.868 0.121 0.000 0.874 48 T HN 0.385 nan 8.240 nan 0.000 0.466 49 G N 1.991 110.634 108.800 -0.262 0.000 2.491 49 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 49 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 49 G C 1.507 176.213 174.900 -0.325 0.000 1.180 49 G CA 1.011 45.809 45.100 -0.504 0.000 0.774 49 G HN 0.520 nan 8.290 nan 0.000 0.562 50 L N -0.149 120.934 121.223 -0.233 0.000 1.961 50 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 50 L C 2.919 179.773 176.870 -0.027 0.000 1.072 50 L CA 0.784 55.544 54.840 -0.134 0.000 0.749 50 L CB -0.686 41.341 42.059 -0.052 0.000 0.889 50 L HN 0.150 nan 8.230 nan 0.000 0.432 51 L N -0.459 120.751 121.223 -0.020 0.000 2.171 51 L HA -0.312 4.028 4.340 -0.000 0.000 0.216 51 L C 2.457 179.390 176.870 0.104 0.000 1.084 51 L CA 1.346 56.210 54.840 0.041 0.000 0.771 51 L CB -0.416 41.654 42.059 0.019 0.000 0.890 51 L HN 0.324 nan 8.230 nan 0.000 0.437 52 L N -1.469 119.759 121.223 0.009 0.000 2.084 52 L HA -0.059 4.281 4.340 -0.000 0.000 0.202 52 L C 2.799 179.747 176.870 0.129 0.000 1.074 52 L CA 0.936 55.802 54.840 0.043 0.000 0.757 52 L CB -0.776 41.207 42.059 -0.126 0.000 0.918 52 L HN 0.198 nan 8.230 nan 0.000 0.444 53 A N 0.094 122.984 122.820 0.118 0.000 2.084 53 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 53 A C 2.160 179.899 177.584 0.259 0.000 1.161 53 A CA 1.702 53.927 52.037 0.313 0.000 0.653 53 A CB -0.572 18.661 19.000 0.389 0.000 0.802 53 A HN 0.436 nan 8.150 nan 0.000 0.457 54 M N -1.867 117.802 119.600 0.115 0.000 2.619 54 M HA -0.015 4.465 4.480 -0.000 0.000 0.251 54 M C 0.907 177.038 176.300 -0.282 0.000 1.106 54 M CA 1.001 56.259 55.300 -0.069 0.000 1.086 54 M CB -0.163 32.339 32.600 -0.164 0.000 1.465 54 M HN 0.576 nan 8.290 nan 0.000 0.506 55 H N -2.976 116.167 119.070 0.121 0.000 3.233 55 H HA 0.156 4.712 4.556 -0.000 0.000 0.263 55 H C -0.458 174.933 175.328 0.104 0.000 1.168 55 H CA -0.380 55.734 56.048 0.109 0.000 1.159 55 H CB 0.643 30.493 29.762 0.147 0.000 1.593 55 H HN 0.162 nan 8.280 nan 0.000 0.580 56 Y N 1.485 121.796 120.300 0.020 0.000 2.307 56 Y HA 0.400 4.950 4.550 -0.000 0.000 0.324 56 Y C -0.278 175.497 175.900 -0.208 0.000 1.238 56 Y CA -0.395 57.641 58.100 -0.108 0.000 1.280 56 Y CB 1.144 39.501 38.460 -0.173 0.000 1.248 56 Y HN -0.140 nan 8.280 nan 0.000 0.508 57 T N 5.438 119.477 114.554 -0.858 0.000 2.930 57 T HA 0.522 4.872 4.350 -0.000 0.000 0.313 57 T C -0.789 173.134 174.700 -1.295 0.000 1.019 57 T CA -0.464 61.131 62.100 -0.841 0.000 1.004 57 T CB 0.325 68.933 68.868 -0.435 0.000 0.987 57 T HN 0.805 nan 8.240 nan 0.000 0.456 58 A N 3.622 125.683 122.820 -1.264 0.000 2.655 58 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 58 A C 0.037 177.313 177.584 -0.514 0.000 1.461 58 A CA -0.045 51.442 52.037 -0.916 0.000 1.146 58 A CB -0.510 18.168 19.000 -0.536 0.000 1.108 58 A HN 0.805 nan 8.150 nan 0.000 0.550 59 D N 0.915 121.018 120.400 -0.494 0.000 2.804 59 D HA 0.184 4.824 4.640 -0.000 0.000 0.209 59 D C 0.960 176.999 176.300 -0.434 0.000 1.314 59 D CA 0.311 54.071 54.000 -0.400 0.000 0.894 59 D CB 1.012 41.632 40.800 -0.299 0.000 1.615 59 D HN 0.305 nan 8.370 nan 0.000 0.571 60 T N -0.085 114.124 114.554 -0.575 0.000 3.263 60 T HA -0.141 4.209 4.350 -0.000 0.000 0.269 60 T C 0.961 175.498 174.700 -0.271 0.000 1.207 60 T CA 1.240 62.940 62.100 -0.667 0.000 1.037 60 T CB -0.475 68.056 68.868 -0.561 0.000 0.864 60 T HN 0.333 nan 8.240 nan 0.000 0.587 61 S N -1.193 114.385 115.700 -0.203 0.000 3.053 61 S HA 0.493 4.963 4.470 -0.000 0.000 0.255 61 S C 0.609 175.162 174.600 -0.078 0.000 0.976 61 S CA -0.666 57.476 58.200 -0.097 0.000 1.159 61 S CB 0.048 63.191 63.200 -0.095 0.000 1.110 61 S HN 0.450 nan 8.310 nan 0.000 0.633 62 L N -0.432 120.728 121.223 -0.105 0.000 4.194 62 L HA 0.456 4.796 4.340 -0.000 0.000 0.409 62 L C 2.184 179.006 176.870 -0.080 0.000 1.084 62 L CA 0.591 55.376 54.840 -0.092 0.000 1.510 62 L CB -0.352 41.610 42.059 -0.161 0.000 1.780 62 L HN 0.248 nan 8.230 nan 0.000 0.634 63 A N 0.673 123.436 122.820 -0.097 0.000 1.851 63 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 63 A C 1.966 179.668 177.584 0.196 0.000 1.195 63 A CA 2.156 54.208 52.037 0.026 0.000 0.622 63 A CB -0.799 18.242 19.000 0.067 0.000 0.831 63 A HN 0.354 nan 8.150 nan 0.000 0.444 64 F N 1.942 121.953 119.950 0.102 0.000 2.069 64 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 64 F C 2.895 178.724 175.800 0.048 0.000 1.113 64 F CA 2.447 60.496 58.000 0.082 0.000 1.214 64 F CB -0.344 38.705 39.000 0.081 0.000 0.978 64 F HN 0.337 nan 8.300 nan 0.000 0.474 65 S N -0.288 115.546 115.700 0.223 0.000 2.400 65 S HA -0.231 4.239 4.470 -0.000 0.000 0.232 65 S C 2.185 176.808 174.600 0.038 0.000 1.025 65 S CA 1.275 59.548 58.200 0.122 0.000 0.993 65 S CB -1.336 61.932 63.200 0.113 0.000 0.808 65 S HN 0.583 nan 8.310 nan 0.000 0.478 66 S N 1.970 117.681 115.700 0.019 0.000 2.338 66 S HA -0.039 4.431 4.470 -0.000 0.000 0.218 66 S C 1.873 176.528 174.600 0.091 0.000 1.032 66 S CA 0.971 59.186 58.200 0.024 0.000 0.999 66 S CB -1.234 61.962 63.200 -0.007 0.000 0.905 66 S HN 0.322 nan 8.310 nan 0.000 0.439 67 V N 2.974 122.916 119.914 0.046 0.000 2.278 67 V HA -0.251 3.869 4.120 -0.000 0.000 0.251 67 V C 3.156 179.182 176.094 -0.114 0.000 1.062 67 V CA 2.023 64.291 62.300 -0.052 0.000 1.038 67 V CB -1.556 30.157 31.823 -0.183 0.000 0.646 67 V HN 0.699 nan 8.190 nan 0.000 0.447 68 A N -0.647 122.048 122.820 -0.209 0.000 1.883 68 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 68 A C 2.257 179.828 177.584 -0.021 0.000 1.186 68 A CA 2.078 54.008 52.037 -0.178 0.000 0.624 68 A CB -0.948 17.937 19.000 -0.191 0.000 0.822 68 A HN 0.778 nan 8.150 nan 0.000 0.444 69 H N 0.451 119.484 119.070 -0.062 0.000 2.352 69 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 69 H C 1.867 177.169 175.328 -0.044 0.000 1.097 69 H CA 2.242 58.271 56.048 -0.031 0.000 1.311 69 H CB -0.710 29.047 29.762 -0.009 0.000 1.377 69 H HN 0.408 nan 8.280 nan 0.000 0.504 70 T N 0.434 115.076 114.554 0.146 0.000 2.699 70 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 70 T C 2.543 177.180 174.700 -0.106 0.000 1.036 70 T CA 1.548 63.653 62.100 0.008 0.000 1.147 70 T CB -0.798 68.111 68.868 0.069 0.000 0.862 70 T HN 0.453 nan 8.240 nan 0.000 0.446 71 C N 1.086 120.356 119.300 -0.051 0.000 2.476 71 C HA 0.070 4.529 4.460 -0.000 0.000 0.278 71 C C 2.887 177.882 174.990 0.007 0.000 1.274 71 C CA 0.295 59.323 59.018 0.016 0.000 1.713 71 C CB -0.865 26.888 27.740 0.022 0.000 2.039 71 C HN 0.535 nan 8.230 nan 0.000 0.484 72 R N 0.890 121.351 120.500 -0.065 0.000 2.193 72 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 72 R C 1.559 177.773 176.300 -0.143 0.000 1.055 72 R CA 0.898 56.951 56.100 -0.078 0.000 0.995 72 R CB -0.107 30.157 30.300 -0.059 0.000 0.893 72 R HN 0.586 nan 8.270 nan 0.000 0.459 73 N N -0.310 118.211 118.700 -0.298 0.000 2.564 73 N HA 0.040 4.779 4.740 -0.000 0.000 0.202 73 N C 0.082 175.405 175.510 -0.312 0.000 1.052 73 N CA 0.301 53.139 53.050 -0.354 0.000 0.872 73 N CB 0.467 38.594 38.487 -0.600 0.000 1.303 73 N HN -0.124 nan 8.380 nan 0.000 0.440 74 V N 3.711 123.389 119.914 -0.394 0.000 2.655 74 V HA 0.016 4.135 4.120 -0.000 0.000 0.300 74 V C 0.700 176.678 176.094 -0.193 0.000 1.044 74 V CA -0.393 61.712 62.300 -0.325 0.000 1.095 74 V CB 0.380 31.881 31.823 -0.537 0.000 0.952 74 V HN 0.171 nan 8.190 nan 0.000 0.485 75 Q N 3.320 123.052 119.800 -0.114 0.000 2.283 75 Q HA -0.002 4.338 4.340 -0.000 0.000 0.301 75 Q C 0.348 176.317 176.000 -0.051 0.000 1.063 75 Q CA 0.334 56.103 55.803 -0.058 0.000 0.952 75 Q CB -0.205 28.599 28.738 0.111 0.000 1.166 75 Q HN 0.822 nan 8.270 nan 0.000 0.381 76 Y N 0.018 120.209 120.300 -0.182 0.000 4.604 76 Y HA -0.361 4.189 4.550 -0.000 0.000 0.217 76 Y C 1.615 177.185 175.900 -0.550 0.000 1.048 76 Y CA 0.908 58.722 58.100 -0.475 0.000 1.873 76 Y CB -1.948 36.291 38.460 -0.369 0.000 1.614 76 Y HN 0.848 nan 8.280 nan 0.000 0.610 77 G N 0.845 109.482 108.800 -0.273 0.000 2.514 77 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 77 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 77 G C 1.419 176.213 174.900 -0.177 0.000 1.198 77 G CA 1.423 46.402 45.100 -0.202 0.000 0.780 77 G HN 0.774 nan 8.290 nan 0.000 0.565 78 W N 0.998 122.245 121.300 -0.089 0.000 2.318 78 W HA -0.165 4.495 4.660 -0.000 0.000 0.313 78 W C 1.928 178.436 176.519 -0.018 0.000 1.221 78 W CA 1.140 58.450 57.345 -0.058 0.000 1.266 78 W CB -1.459 27.958 29.460 -0.072 0.000 1.150 78 W HN 0.224 nan 8.180 nan 0.000 0.496 79 L N 2.091 122.558 121.223 -1.260 0.000 1.970 79 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 79 L C 2.617 179.252 176.870 -0.391 0.000 1.071 79 L CA 2.105 56.276 54.840 -1.116 0.000 0.751 79 L CB -1.307 39.892 42.059 -1.433 0.000 0.889 79 L HN 0.034 nan 8.230 nan 0.000 0.432 80 I N -0.661 119.717 120.570 -0.321 0.000 2.248 80 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 80 I C 2.792 178.886 176.117 -0.037 0.000 1.107 80 I CA 1.524 62.742 61.300 -0.137 0.000 1.373 80 I CB -0.498 37.440 38.000 -0.103 0.000 1.055 80 I HN 0.391 nan 8.210 nan 0.000 0.418 81 R N 1.344 121.831 120.500 -0.020 0.000 2.061 81 R HA -0.150 4.190 4.340 -0.000 0.000 0.230 81 R C 2.038 178.423 176.300 0.141 0.000 1.140 81 R CA 1.923 58.062 56.100 0.065 0.000 0.940 81 R CB -0.382 29.953 30.300 0.059 0.000 0.839 81 R HN 0.480 nan 8.270 nan 0.000 0.429 82 N N 0.684 119.469 118.700 0.142 0.000 2.020 82 N HA -0.269 4.471 4.740 -0.000 0.000 0.200 82 N C 2.058 177.684 175.510 0.193 0.000 1.054 82 N CA 1.980 55.140 53.050 0.183 0.000 0.874 82 N CB -0.507 38.094 38.487 0.190 0.000 1.075 82 N HN 0.139 nan 8.380 nan 0.000 0.446 83 L N 0.193 121.480 121.223 0.107 0.000 2.082 83 L HA -0.318 4.022 4.340 -0.000 0.000 0.223 83 L C 2.545 179.620 176.870 0.341 0.000 1.086 83 L CA 1.674 56.602 54.840 0.146 0.000 0.793 83 L CB -0.781 41.294 42.059 0.027 0.000 0.896 83 L HN 0.377 nan 8.230 nan 0.000 0.441 84 H N -0.584 118.582 119.070 0.161 0.000 2.299 84 H HA -0.103 4.453 4.556 -0.000 0.000 0.302 84 H C 2.123 177.568 175.328 0.196 0.000 1.078 84 H CA 1.691 57.833 56.048 0.156 0.000 1.323 84 H CB -0.073 29.744 29.762 0.092 0.000 1.381 84 H HN 0.312 nan 8.280 nan 0.000 0.498 85 A N 0.152 123.120 122.820 0.247 0.000 1.902 85 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 85 A C 2.172 179.909 177.584 0.255 0.000 1.181 85 A CA 1.952 54.111 52.037 0.204 0.000 0.623 85 A CB -0.561 18.577 19.000 0.230 0.000 0.818 85 A HN 0.625 nan 8.150 nan 0.000 0.443 86 N N -0.137 118.774 118.700 0.353 0.000 2.270 86 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 86 N C 1.757 177.503 175.510 0.393 0.000 1.016 86 N CA 0.994 54.333 53.050 0.481 0.000 0.870 86 N CB -0.375 38.503 38.487 0.652 0.000 0.979 86 N HN 0.447 nan 8.380 nan 0.000 0.431 87 G N 0.588 109.604 108.800 0.359 0.000 2.475 87 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 87 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 87 G C 1.564 176.517 174.900 0.089 0.000 1.125 87 G CA 1.006 46.152 45.100 0.077 0.000 0.755 87 G HN 0.404 nan 8.290 nan 0.000 0.565 88 A N 0.952 123.819 122.820 0.079 0.000 1.851 88 A HA -0.052 4.267 4.320 -0.000 0.000 0.216 88 A C 2.737 180.423 177.584 0.170 0.000 1.195 88 A CA 2.416 54.480 52.037 0.046 0.000 0.622 88 A CB -0.891 18.119 19.000 0.016 0.000 0.831 88 A HN 0.344 nan 8.150 nan 0.000 0.444 89 S N -1.010 114.859 115.700 0.281 0.000 2.363 89 S HA -0.190 4.280 4.470 -0.000 0.000 0.218 89 S C 1.658 176.532 174.600 0.456 0.000 1.035 89 S CA 1.533 60.048 58.200 0.525 0.000 1.043 89 S CB -0.780 62.869 63.200 0.749 0.000 0.986 89 S HN 0.577 nan 8.310 nan 0.000 0.423 90 F N 1.446 121.434 119.950 0.063 0.000 2.101 90 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 90 F C 1.897 177.664 175.800 -0.054 0.000 1.076 90 F CA 1.623 59.531 58.000 -0.153 0.000 1.248 90 F CB -0.521 37.990 39.000 -0.815 0.000 0.999 90 F HN 0.173 nan 8.300 nan 0.000 0.488 91 F N -0.265 119.667 119.950 -0.030 0.000 2.046 91 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 91 F C 2.146 177.742 175.800 -0.341 0.000 1.123 91 F CA 2.043 59.922 58.000 -0.202 0.000 1.199 91 F CB -1.052 37.797 39.000 -0.251 0.000 0.972 91 F HN -0.044 nan 8.300 nan 0.000 0.474 92 F N 0.467 120.373 119.950 -0.074 0.000 2.095 92 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 92 F C 2.314 178.066 175.800 -0.079 0.000 1.104 92 F CA 1.760 59.581 58.000 -0.298 0.000 1.232 92 F CB -1.037 37.681 39.000 -0.470 0.000 0.987 92 F HN -0.057 nan 8.300 nan 0.000 0.475 93 I N -0.721 120.109 120.570 0.433 0.000 2.068 93 I HA -0.425 3.745 4.170 -0.000 0.000 0.238 93 I C 2.526 178.599 176.117 -0.072 0.000 1.046 93 I CA 1.618 63.090 61.300 0.287 0.000 1.306 93 I CB -1.247 36.799 38.000 0.076 0.000 1.023 93 I HN 0.191 nan 8.210 nan 0.000 0.399 94 C N 0.644 119.757 119.300 -0.311 0.000 2.396 94 C HA -0.222 4.238 4.460 -0.000 0.000 0.277 94 C C 2.817 177.612 174.990 -0.325 0.000 1.231 94 C CA 0.885 59.693 59.018 -0.350 0.000 1.775 94 C CB -1.055 26.435 27.740 -0.417 0.000 2.036 94 C HN 0.513 nan 8.230 nan 0.000 0.484 95 I N -0.270 120.060 120.570 -0.401 0.000 2.252 95 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 95 I C 2.192 178.144 176.117 -0.276 0.000 1.102 95 I CA 1.803 62.851 61.300 -0.420 0.000 1.385 95 I CB -0.201 37.411 38.000 -0.646 0.000 1.064 95 I HN 0.196 nan 8.210 nan 0.000 0.414 96 F N 0.799 120.717 119.950 -0.053 0.000 2.134 96 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 96 F C 2.257 177.999 175.800 -0.096 0.000 1.097 96 F CA 1.289 59.270 58.000 -0.032 0.000 1.264 96 F CB -1.026 38.008 39.000 0.058 0.000 1.001 96 F HN 0.006 nan 8.300 nan 0.000 0.479 97 L N -0.994 120.190 121.223 -0.067 0.000 1.976 97 L HA -0.271 4.069 4.340 -0.000 0.000 0.209 97 L C 2.507 179.294 176.870 -0.138 0.000 1.071 97 L CA 1.918 56.599 54.840 -0.264 0.000 0.746 97 L CB -1.116 40.284 42.059 -1.098 0.000 0.890 97 L HN 0.144 nan 8.230 nan 0.000 0.432 98 H N 0.488 119.403 119.070 -0.258 0.000 2.272 98 H HA -0.257 4.299 4.556 -0.000 0.000 0.289 98 H C 2.148 177.476 175.328 -0.000 0.000 1.100 98 H CA 2.545 58.575 56.048 -0.029 0.000 1.209 98 H CB -0.207 29.526 29.762 -0.049 0.000 1.348 98 H HN 0.199 nan 8.280 nan 0.000 0.481 99 I N -0.364 120.237 120.570 0.051 0.000 2.179 99 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 99 I C 2.867 179.051 176.117 0.111 0.000 1.088 99 I CA 1.255 62.587 61.300 0.054 0.000 1.357 99 I CB -0.829 37.202 38.000 0.051 0.000 1.051 99 I HN 0.496 nan 8.210 nan 0.000 0.409 100 G N 1.079 109.928 108.800 0.082 0.000 2.491 100 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.218 100 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.218 100 G C 1.783 176.725 174.900 0.070 0.000 1.180 100 G CA 0.824 45.982 45.100 0.097 0.000 0.774 100 G HN 0.191 nan 8.290 nan 0.000 0.562 101 R N 1.222 121.701 120.500 -0.035 0.000 2.143 101 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 101 R C 2.730 179.032 176.300 0.003 0.000 1.126 101 R CA 2.503 58.559 56.100 -0.073 0.000 0.927 101 R CB -1.535 28.689 30.300 -0.128 0.000 0.860 101 R HN 0.291 nan 8.270 nan 0.000 0.433 102 G N 1.514 110.284 108.800 -0.050 0.000 2.503 102 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.221 102 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.221 102 G C 1.508 176.440 174.900 0.054 0.000 1.131 102 G CA 0.987 46.107 45.100 0.032 0.000 0.756 102 G HN 0.393 nan 8.290 nan 0.000 0.572 103 L N -0.792 120.511 121.223 0.134 0.000 2.072 103 L HA 0.150 4.489 4.340 -0.000 0.000 0.205 103 L C 2.389 179.228 176.870 -0.051 0.000 1.079 103 L CA 1.394 56.288 54.840 0.090 0.000 0.752 103 L CB -0.822 41.293 42.059 0.093 0.000 0.906 103 L HN 0.332 nan 8.230 nan 0.000 0.436 104 Y N -1.536 118.589 120.300 -0.292 0.000 2.616 104 Y HA -0.137 4.413 4.550 -0.000 0.000 0.296 104 Y C 0.556 175.966 175.900 -0.817 0.000 1.154 104 Y CA 1.031 58.681 58.100 -0.752 0.000 1.325 104 Y CB -0.004 37.716 38.460 -1.233 0.000 1.007 104 Y HN 0.322 nan 8.280 nan 0.000 0.542 105 Y N -1.276 118.862 120.300 -0.270 0.000 2.738 105 Y HA 0.334 4.884 4.550 -0.000 0.000 0.249 105 Y C 1.397 177.034 175.900 -0.438 0.000 1.157 105 Y CA -0.318 57.621 58.100 -0.267 0.000 1.189 105 Y CB 0.716 39.169 38.460 -0.011 0.000 1.262 105 Y HN 0.008 nan 8.280 nan 0.000 0.554 106 G N 0.397 108.843 108.800 -0.590 0.000 2.321 106 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.287 106 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.287 106 G C 1.068 175.281 174.900 -1.147 0.000 1.018 106 G CA 0.931 45.221 45.100 -1.351 0.000 0.855 106 G HN 0.400 nan 8.290 nan 0.000 0.507 107 S N -0.698 114.587 115.700 -0.692 0.000 2.447 107 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 107 S C 1.843 176.166 174.600 -0.462 0.000 1.006 107 S CA 1.525 59.425 58.200 -0.501 0.000 0.957 107 S CB -0.342 62.742 63.200 -0.194 0.000 0.773 107 S HN 0.978 nan 8.310 nan 0.000 0.507 108 Y N 0.578 120.566 120.300 -0.520 0.000 2.680 108 Y HA 0.228 4.777 4.550 -0.000 0.000 0.303 108 Y C 1.310 176.919 175.900 -0.484 0.000 1.166 108 Y CA -0.101 57.489 58.100 -0.850 0.000 1.344 108 Y CB -0.981 36.348 38.460 -1.884 0.000 1.002 108 Y HN 0.148 nan 8.280 nan 0.000 0.537 109 L N -0.616 120.341 121.223 -0.444 0.000 2.552 109 L HA -0.046 4.294 4.340 -0.000 0.000 0.227 109 L C 0.478 177.374 176.870 0.042 0.000 1.146 109 L CA 0.309 55.038 54.840 -0.185 0.000 0.858 109 L CB -0.321 41.574 42.059 -0.273 0.000 0.969 109 L HN 0.253 nan 8.230 nan 0.000 0.451 110 Y N 0.859 121.129 120.300 -0.050 0.000 2.976 110 Y HA 0.076 4.626 4.550 -0.000 0.000 0.389 110 Y C 1.524 177.453 175.900 0.047 0.000 1.072 110 Y CA -1.052 57.057 58.100 0.016 0.000 1.809 110 Y CB -1.064 37.425 38.460 0.048 0.000 1.736 110 Y HN 0.086 nan 8.280 nan 0.000 0.471 111 K N 0.018 120.516 120.400 0.164 0.000 2.413 111 K HA -0.399 3.921 4.320 -0.000 0.000 0.205 111 K C 1.492 178.149 176.600 0.096 0.000 0.830 111 K CA 2.748 59.098 56.287 0.104 0.000 0.991 111 K CB -0.112 32.411 32.500 0.039 0.000 1.171 111 K HN 0.393 nan 8.250 nan 0.000 0.553 112 E N -0.175 119.966 120.200 -0.098 0.000 2.012 112 E HA -0.137 4.212 4.350 -0.000 0.000 0.197 112 E C 2.128 178.611 176.600 -0.195 0.000 1.007 112 E CA 2.011 58.152 56.400 -0.433 0.000 0.816 112 E CB -0.615 28.348 29.700 -1.228 0.000 0.762 112 E HN 0.314 nan 8.360 nan 0.000 0.451 113 T N 0.752 115.284 114.554 -0.037 0.000 2.714 113 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 113 T C 1.230 176.090 174.700 0.266 0.000 1.036 113 T CA 1.488 63.644 62.100 0.093 0.000 1.148 113 T CB -0.381 68.538 68.868 0.086 0.000 0.856 113 T HN 0.369 nan 8.240 nan 0.000 0.462 114 W N 2.165 123.530 121.300 0.109 0.000 2.381 114 W HA -0.154 4.506 4.660 -0.000 0.000 0.321 114 W C 1.977 178.587 176.519 0.152 0.000 1.196 114 W CA 0.994 58.423 57.345 0.141 0.000 1.304 114 W CB -0.488 29.034 29.460 0.103 0.000 1.166 114 W HN 0.216 nan 8.180 nan 0.000 0.473 115 N N 0.351 119.214 118.700 0.271 0.000 2.094 115 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 115 N C 1.731 177.349 175.510 0.181 0.000 1.023 115 N CA 3.015 56.231 53.050 0.278 0.000 0.857 115 N CB -1.202 37.450 38.487 0.276 0.000 1.013 115 N HN 0.313 nan 8.380 nan 0.000 0.426 116 T N -1.798 112.856 114.554 0.166 0.000 2.746 116 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 116 T C 2.100 176.854 174.700 0.089 0.000 1.039 116 T CA 1.400 63.625 62.100 0.208 0.000 1.142 116 T CB -1.027 68.073 68.868 0.388 0.000 0.866 116 T HN 0.220 nan 8.240 nan 0.000 0.444 117 G N 1.839 110.691 108.800 0.087 0.000 2.587 117 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 117 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 117 G C 1.648 176.353 174.900 -0.326 0.000 1.240 117 G CA 1.464 46.438 45.100 -0.210 0.000 0.794 117 G HN 0.458 nan 8.290 nan 0.000 0.580 118 V N 1.461 121.087 119.914 -0.479 0.000 2.236 118 V HA -0.322 3.798 4.120 -0.000 0.000 0.255 118 V C 2.831 178.758 176.094 -0.277 0.000 1.068 118 V CA 2.200 64.175 62.300 -0.542 0.000 1.044 118 V CB -0.631 30.644 31.823 -0.914 0.000 0.653 118 V HN 0.453 nan 8.190 nan 0.000 0.448 119 I N -0.805 119.721 120.570 -0.074 0.000 2.091 119 I HA -0.328 3.842 4.170 -0.000 0.000 0.239 119 I C 2.461 178.540 176.117 -0.065 0.000 1.061 119 I CA 1.894 63.205 61.300 0.019 0.000 1.317 119 I CB -0.482 37.574 38.000 0.094 0.000 1.031 119 I HN 0.277 nan 8.210 nan 0.000 0.401 120 L N -0.020 121.136 121.223 -0.110 0.000 2.034 120 L HA -0.294 4.046 4.340 -0.000 0.000 0.217 120 L C 2.632 179.394 176.870 -0.180 0.000 1.077 120 L CA 1.388 56.136 54.840 -0.154 0.000 0.769 120 L CB -0.627 41.285 42.059 -0.244 0.000 0.890 120 L HN 0.341 nan 8.230 nan 0.000 0.435 121 L N -0.235 120.857 121.223 -0.218 0.000 1.989 121 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 121 L C 2.361 179.150 176.870 -0.134 0.000 1.071 121 L CA 1.746 56.451 54.840 -0.225 0.000 0.749 121 L CB -0.623 41.295 42.059 -0.234 0.000 0.890 121 L HN 0.094 nan 8.230 nan 0.000 0.431 122 L N -0.749 120.420 121.223 -0.089 0.000 1.997 122 L HA -0.314 4.025 4.340 -0.000 0.000 0.216 122 L C 2.403 179.265 176.870 -0.012 0.000 1.074 122 L CA 2.260 57.089 54.840 -0.018 0.000 0.763 122 L CB -1.351 40.710 42.059 0.003 0.000 0.890 122 L HN 0.368 nan 8.230 nan 0.000 0.434 123 T N 0.175 114.703 114.554 -0.042 0.000 2.684 123 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 123 T C 1.797 176.444 174.700 -0.087 0.000 1.036 123 T CA 1.729 63.799 62.100 -0.050 0.000 1.148 123 T CB -0.472 68.358 68.868 -0.064 0.000 0.863 123 T HN 0.198 nan 8.240 nan 0.000 0.436 124 L N 0.760 121.878 121.223 -0.175 0.000 2.013 124 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 124 L C 2.395 179.203 176.870 -0.103 0.000 1.073 124 L CA 1.834 56.485 54.840 -0.316 0.000 0.753 124 L CB -0.653 41.075 42.059 -0.553 0.000 0.890 124 L HN 0.251 nan 8.230 nan 0.000 0.432 125 M N -0.759 118.882 119.600 0.069 0.000 2.082 125 M HA -0.264 4.216 4.480 -0.000 0.000 0.258 125 M C 2.362 178.903 176.300 0.401 0.000 1.071 125 M CA 2.192 57.760 55.300 0.446 0.000 1.103 125 M CB -0.777 32.075 32.600 0.421 0.000 1.307 125 M HN 0.510 nan 8.290 nan 0.000 0.409 126 A N -0.009 122.922 122.820 0.185 0.000 1.873 126 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 126 A C 2.174 179.886 177.584 0.214 0.000 1.193 126 A CA 2.574 54.704 52.037 0.155 0.000 0.629 126 A CB -1.414 17.623 19.000 0.063 0.000 0.826 126 A HN 0.521 nan 8.150 nan 0.000 0.447 127 T N 0.305 114.931 114.554 0.121 0.000 2.624 127 T HA -0.204 4.145 4.350 -0.000 0.000 0.268 127 T C 2.192 177.054 174.700 0.270 0.000 1.041 127 T CA 2.371 64.541 62.100 0.116 0.000 1.159 127 T CB -0.680 68.140 68.868 -0.080 0.000 0.863 127 T HN 0.696 nan 8.240 nan 0.000 0.434 128 A N 1.208 124.184 122.820 0.260 0.000 1.851 128 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 128 A C 2.004 179.806 177.584 0.363 0.000 1.195 128 A CA 1.904 54.118 52.037 0.294 0.000 0.622 128 A CB -1.269 17.890 19.000 0.264 0.000 0.831 128 A HN 0.462 nan 8.150 nan 0.000 0.444 129 F N 1.195 121.352 119.950 0.346 0.000 2.106 129 F HA -0.326 4.201 4.527 -0.000 0.000 0.299 129 F C 2.305 178.229 175.800 0.207 0.000 1.082 129 F CA 2.661 60.818 58.000 0.262 0.000 1.244 129 F CB -0.455 38.603 39.000 0.098 0.000 0.997 129 F HN 0.159 nan 8.300 nan 0.000 0.486 130 V N -1.581 118.374 119.914 0.068 0.000 2.346 130 V HA 0.064 4.184 4.120 -0.000 0.000 0.244 130 V C 2.550 178.608 176.094 -0.059 0.000 1.037 130 V CA 1.600 63.865 62.300 -0.059 0.000 1.029 130 V CB -1.922 29.832 31.823 -0.114 0.000 0.663 130 V HN 0.356 nan 8.190 nan 0.000 0.454 131 G N -1.300 107.317 108.800 -0.305 0.000 2.485 131 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.221 131 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.221 131 G C 1.483 176.266 174.900 -0.196 0.000 1.115 131 G CA 1.299 45.916 45.100 -0.806 0.000 0.751 131 G HN 0.615 nan 8.290 nan 0.000 0.567 132 Y N 0.903 121.118 120.300 -0.142 0.000 2.263 132 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 132 Y C 2.834 178.698 175.900 -0.060 0.000 1.130 132 Y CA 0.895 58.948 58.100 -0.078 0.000 1.179 132 Y CB -0.088 38.336 38.460 -0.060 0.000 0.998 132 Y HN 0.058 nan 8.280 nan 0.000 0.532 133 V N 0.295 120.203 119.914 -0.010 0.000 2.515 133 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 133 V C 2.393 178.578 176.094 0.151 0.000 1.058 133 V CA 1.652 63.971 62.300 0.032 0.000 1.064 133 V CB -0.875 31.027 31.823 0.132 0.000 0.675 133 V HN 0.397 nan 8.190 nan 0.000 0.461 134 L N 0.852 122.133 121.223 0.097 0.000 2.010 134 L HA -0.185 4.155 4.340 -0.000 0.000 0.219 134 L C 0.182 177.131 176.870 0.132 0.000 1.077 134 L CA 2.105 57.010 54.840 0.109 0.000 0.773 134 L CB -2.319 39.639 42.059 -0.167 0.000 0.892 134 L HN 0.387 nan 8.230 nan 0.000 0.436 135 P HA -0.251 nan 4.420 nan 0.000 0.231 135 P C 0.362 177.812 177.300 0.250 0.000 1.158 135 P CA 0.582 63.691 63.100 0.016 0.000 0.763 135 P CB -0.263 31.344 31.700 -0.155 0.000 0.805 136 W N 0.751 122.052 121.300 0.001 0.000 7.193 136 W HA -0.155 4.505 4.660 -0.000 0.000 0.423 136 W C -0.299 176.288 176.519 0.113 0.000 1.702 136 W CA 0.575 57.950 57.345 0.050 0.000 1.167 136 W CB -1.255 28.249 29.460 0.073 0.000 2.934 136 W HN -0.004 nan 8.180 nan 0.000 1.576 137 G N 1.112 109.921 108.800 0.015 0.000 2.601 137 G HA2 0.257 4.217 3.960 -0.000 0.000 0.317 137 G HA3 0.257 4.217 3.960 -0.000 0.000 0.317 137 G C 0.492 175.331 174.900 -0.101 0.000 1.246 137 G CA -0.153 44.963 45.100 0.026 0.000 1.012 137 G HN 0.190 nan 8.290 nan 0.000 0.494 138 Q N -0.924 118.867 119.800 -0.014 0.000 2.014 138 Q HA -0.183 4.156 4.340 -0.000 0.000 0.207 138 Q C 2.557 178.695 176.000 0.230 0.000 0.993 138 Q CA 1.608 57.484 55.803 0.123 0.000 0.850 138 Q CB -0.432 28.389 28.738 0.138 0.000 0.916 138 Q HN 0.516 nan 8.270 nan 0.000 0.417 139 M N 0.378 120.072 119.600 0.157 0.000 2.108 139 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 139 M C 2.171 178.567 176.300 0.159 0.000 1.066 139 M CA 1.416 56.842 55.300 0.210 0.000 1.107 139 M CB -0.611 32.153 32.600 0.272 0.000 1.356 139 M HN 0.047 nan 8.290 nan 0.000 0.406 140 S N -0.133 115.516 115.700 -0.084 0.000 2.369 140 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 140 S C 1.708 176.146 174.600 -0.270 0.000 1.043 140 S CA 1.880 59.934 58.200 -0.244 0.000 1.074 140 S CB -0.792 62.236 63.200 -0.287 0.000 0.962 140 S HN 0.595 nan 8.310 nan 0.000 0.433 141 F N 0.708 120.292 119.950 -0.610 0.000 2.026 141 F HA -0.163 4.364 4.527 -0.000 0.000 0.296 141 F C 1.945 177.345 175.800 -0.667 0.000 1.133 141 F CA 1.677 59.113 58.000 -0.942 0.000 1.188 141 F CB -0.650 37.593 39.000 -1.262 0.000 0.968 141 F HN 0.261 nan 8.300 nan 0.000 0.476 142 W N 0.488 121.714 121.300 -0.123 0.000 2.363 142 W HA -0.022 4.638 4.660 -0.000 0.000 0.296 142 W C 2.691 179.119 176.519 -0.151 0.000 1.212 142 W CA 1.279 58.557 57.345 -0.113 0.000 1.260 142 W CB -1.281 28.195 29.460 0.027 0.000 1.131 142 W HN 0.171 nan 8.180 nan 0.000 0.530 143 G N 0.358 109.204 108.800 0.075 0.000 2.440 143 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 143 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 143 G C 1.651 176.573 174.900 0.037 0.000 1.154 143 G CA 1.530 46.665 45.100 0.057 0.000 0.767 143 G HN 0.321 nan 8.290 nan 0.000 0.552 144 A N 1.051 123.780 122.820 -0.152 0.000 1.834 144 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 144 A C 2.675 180.218 177.584 -0.068 0.000 1.203 144 A CA 3.321 55.273 52.037 -0.142 0.000 0.621 144 A CB -1.476 17.253 19.000 -0.451 0.000 0.841 144 A HN 0.470 nan 8.150 nan 0.000 0.446 145 T N -0.591 113.739 114.554 -0.374 0.000 2.620 145 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 145 T C 1.750 176.471 174.700 0.034 0.000 1.044 145 T CA 2.053 64.011 62.100 -0.236 0.000 1.161 145 T CB -1.266 67.341 68.868 -0.436 0.000 0.862 145 T HN 0.145 nan 8.240 nan 0.000 0.438 146 V N 1.678 121.634 119.914 0.071 0.000 2.252 146 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 146 V C 2.710 178.827 176.094 0.039 0.000 1.056 146 V CA 1.539 63.900 62.300 0.101 0.000 1.022 146 V CB -0.763 31.128 31.823 0.112 0.000 0.641 146 V HN 0.397 nan 8.190 nan 0.000 0.445 147 I N 1.136 121.717 120.570 0.019 0.000 2.110 147 I HA -0.205 3.965 4.170 -0.000 0.000 0.236 147 I C 2.955 178.902 176.117 -0.285 0.000 1.068 147 I CA 2.485 63.707 61.300 -0.131 0.000 1.333 147 I CB -1.893 36.015 38.000 -0.152 0.000 1.054 147 I HN 0.572 nan 8.210 nan 0.000 0.402 148 T N -1.129 113.357 114.554 -0.114 0.000 2.721 148 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 148 T C 1.647 176.198 174.700 -0.248 0.000 1.038 148 T CA 2.123 64.084 62.100 -0.232 0.000 1.145 148 T CB -1.134 67.956 68.868 0.369 0.000 0.858 148 T HN 0.325 nan 8.240 nan 0.000 0.459 149 N N 0.272 118.986 118.700 0.024 0.000 2.520 149 N HA 0.119 4.859 4.740 -0.000 0.000 0.185 149 N C 1.630 177.113 175.510 -0.046 0.000 1.068 149 N CA 0.276 53.371 53.050 0.075 0.000 0.911 149 N CB -0.340 38.255 38.487 0.181 0.000 0.961 149 N HN 0.420 nan 8.380 nan 0.000 0.446 150 L N -0.455 120.673 121.223 -0.159 0.000 2.027 150 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 150 L C 1.547 178.417 176.870 0.000 0.000 1.074 150 L CA 1.059 55.838 54.840 -0.102 0.000 0.745 150 L CB -0.561 41.405 42.059 -0.155 0.000 0.898 150 L HN 0.250 nan 8.230 nan 0.000 0.433 151 F N 0.410 120.307 119.950 -0.087 0.000 2.214 151 F HA -0.328 4.199 4.527 -0.000 0.000 0.302 151 F C 2.678 178.379 175.800 -0.165 0.000 1.063 151 F CA 0.857 58.787 58.000 -0.117 0.000 1.319 151 F CB -0.592 38.330 39.000 -0.130 0.000 1.046 151 F HN 0.289 nan 8.300 nan 0.000 0.505 152 S N -0.016 115.667 115.700 -0.028 0.000 2.595 152 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 152 S C 1.620 176.045 174.600 -0.293 0.000 0.974 152 S CA 0.420 58.454 58.200 -0.277 0.000 0.942 152 S CB -0.192 62.811 63.200 -0.327 0.000 0.766 152 S HN 0.302 nan 8.310 nan 0.000 0.536 153 A N 1.256 124.014 122.820 -0.102 0.000 2.081 153 A HA 0.399 4.719 4.320 -0.000 0.000 0.214 153 A C 0.923 178.472 177.584 -0.058 0.000 1.158 153 A CA -0.177 51.823 52.037 -0.061 0.000 0.724 153 A CB -0.419 18.571 19.000 -0.017 0.000 0.826 153 A HN 0.594 nan 8.150 nan 0.000 0.463 154 I N 1.026 121.562 120.570 -0.055 0.000 2.813 154 I HA 0.082 4.252 4.170 -0.000 0.000 0.287 154 I C -2.356 173.703 176.117 -0.097 0.000 1.196 154 I CA -1.477 59.781 61.300 -0.069 0.000 1.421 154 I CB 0.437 38.400 38.000 -0.062 0.000 1.365 154 I HN 0.051 nan 8.210 nan 0.000 0.591 155 P HA 0.203 nan 4.420 nan 0.000 0.281 155 P C -0.523 176.601 177.300 -0.294 0.000 1.252 155 P CA 0.089 62.955 63.100 -0.390 0.000 0.778 155 P CB 0.402 31.678 31.700 -0.706 0.000 0.895 156 Y N 1.498 121.856 120.300 0.095 0.000 2.723 156 Y HA -0.395 4.155 4.550 -0.000 0.000 0.479 156 Y C 1.817 177.754 175.900 0.061 0.000 1.072 156 Y CA 0.869 59.014 58.100 0.075 0.000 2.972 156 Y CB -1.931 36.549 38.460 0.034 0.000 1.054 156 Y HN 0.320 nan 8.280 nan 0.000 0.595 157 I N 0.460 121.153 120.570 0.204 0.000 3.330 157 I HA 0.023 4.193 4.170 -0.000 0.000 0.298 157 I C 1.537 177.669 176.117 0.025 0.000 1.317 157 I CA 1.525 62.873 61.300 0.080 0.000 1.334 157 I CB -0.843 37.178 38.000 0.034 0.000 1.031 157 I HN 0.463 nan 8.210 nan 0.000 0.547 158 G N -0.310 108.517 108.800 0.046 0.000 2.881 158 G HA2 0.005 3.965 3.960 -0.000 0.000 0.198 158 G HA3 0.005 3.965 3.960 -0.000 0.000 0.198 158 G C 1.287 176.194 174.900 0.012 0.000 1.081 158 G CA -0.113 44.983 45.100 -0.007 0.000 0.787 158 G HN 0.389 nan 8.290 nan 0.000 0.622 159 H N 1.008 120.103 119.070 0.042 0.000 2.520 159 H HA -0.078 4.478 4.556 -0.000 0.000 0.295 159 H C 2.222 177.569 175.328 0.031 0.000 1.096 159 H CA 1.736 57.811 56.048 0.046 0.000 1.249 159 H CB 0.237 30.045 29.762 0.077 0.000 1.365 159 H HN 0.303 nan 8.280 nan 0.000 0.556 160 T N 0.283 114.914 114.554 0.129 0.000 3.044 160 T HA -0.044 4.306 4.350 -0.000 0.000 0.237 160 T C 2.123 176.867 174.700 0.074 0.000 1.001 160 T CA 0.319 62.472 62.100 0.089 0.000 1.160 160 T CB -0.339 68.565 68.868 0.059 0.000 0.889 160 T HN 0.127 nan 8.240 nan 0.000 0.442 161 L N 2.369 123.620 121.223 0.047 0.000 2.123 161 L HA -0.154 4.186 4.340 -0.000 0.000 0.217 161 L C 2.157 179.089 176.870 0.103 0.000 1.081 161 L CA 1.735 56.627 54.840 0.088 0.000 0.772 161 L CB -1.114 40.927 42.059 -0.030 0.000 0.890 161 L HN 0.105 nan 8.230 nan 0.000 0.437 162 V N -0.106 119.774 119.914 -0.056 0.000 2.244 162 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 162 V C 2.499 178.283 176.094 -0.516 0.000 1.042 162 V CA 2.101 64.175 62.300 -0.376 0.000 1.006 162 V CB -0.747 30.722 31.823 -0.590 0.000 0.641 162 V HN 0.508 nan 8.190 nan 0.000 0.446 163 E N -1.242 118.810 120.200 -0.246 0.000 2.331 163 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 163 E C 1.847 178.480 176.600 0.055 0.000 1.008 163 E CA 1.405 57.778 56.400 -0.045 0.000 0.843 163 E CB -0.155 29.566 29.700 0.034 0.000 0.761 163 E HN 0.794 nan 8.360 nan 0.000 0.507 164 W N 1.150 122.395 121.300 -0.093 0.000 2.480 164 W HA 0.067 4.727 4.660 -0.000 0.000 0.299 164 W C 2.340 178.868 176.519 0.015 0.000 1.187 164 W CA 1.331 58.655 57.345 -0.034 0.000 1.347 164 W CB -0.509 28.930 29.460 -0.035 0.000 1.121 164 W HN -0.040 nan 8.180 nan 0.000 0.533 165 A N -0.231 122.513 122.820 -0.126 0.000 1.940 165 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 165 A C 1.742 179.338 177.584 0.020 0.000 1.176 165 A CA 1.672 53.602 52.037 -0.179 0.000 0.631 165 A CB -1.438 17.567 19.000 0.008 0.000 0.814 165 A HN 0.495 nan 8.150 nan 0.000 0.446 166 W N -1.465 119.817 121.300 -0.030 0.000 2.518 166 W HA 0.276 4.936 4.660 -0.000 0.000 0.273 166 W C 1.818 178.271 176.519 -0.110 0.000 1.247 166 W CA 0.710 58.019 57.345 -0.061 0.000 1.288 166 W CB -1.100 28.336 29.460 -0.040 0.000 1.107 166 W HN 0.634 nan 8.180 nan 0.000 0.586 167 G N -0.010 108.838 108.800 0.081 0.000 2.162 167 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.260 167 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.260 167 G C 0.519 175.404 174.900 -0.026 0.000 0.976 167 G CA 0.591 45.683 45.100 -0.013 0.000 0.655 167 G HN 0.656 nan 8.290 nan 0.000 0.533 168 G N -1.717 107.081 108.800 -0.002 0.000 2.726 168 G HA2 0.592 4.552 3.960 -0.000 0.000 0.198 168 G HA3 0.592 4.552 3.960 -0.000 0.000 0.198 168 G C 0.004 174.749 174.900 -0.260 0.000 1.195 168 G CA 0.228 45.210 45.100 -0.197 0.000 0.951 168 G HN 0.377 nan 8.290 nan 0.000 0.532 169 F N 1.367 121.469 119.950 0.254 0.000 2.706 169 F HA 0.503 5.030 4.527 -0.000 0.000 0.308 169 F C 1.163 177.086 175.800 0.205 0.000 1.095 169 F CA 0.292 58.487 58.000 0.325 0.000 1.244 169 F CB 1.056 40.168 39.000 0.188 0.000 1.063 169 F HN 0.530 nan 8.300 nan 0.000 0.582 170 S N -1.456 114.218 115.700 -0.043 0.000 2.611 170 S HA 0.495 4.965 4.470 -0.000 0.000 0.268 170 S C -0.982 173.061 174.600 -0.929 0.000 1.156 170 S CA -0.976 56.732 58.200 -0.819 0.000 0.817 170 S CB 1.068 64.075 63.200 -0.322 0.000 1.122 170 S HN -0.240 nan 8.310 nan 0.000 0.466 171 V N 2.629 121.816 119.914 -1.212 0.000 2.434 171 V HA 0.295 4.415 4.120 -0.000 0.000 0.281 171 V C 0.191 176.205 176.094 -0.133 0.000 1.005 171 V CA 1.007 62.842 62.300 -0.775 0.000 1.089 171 V CB -0.315 30.945 31.823 -0.939 0.000 0.978 171 V HN 0.867 nan 8.190 nan 0.000 0.474 172 D N 3.149 123.513 120.400 -0.060 0.000 2.812 172 D HA 0.173 4.813 4.640 -0.000 0.000 0.318 172 D C 0.963 177.183 176.300 -0.133 0.000 1.234 172 D CA -0.708 53.321 54.000 0.049 0.000 0.989 172 D CB 1.550 42.361 40.800 0.018 0.000 1.442 172 D HN 0.275 nan 8.370 nan 0.000 0.537 173 N N 0.668 119.241 118.700 -0.211 0.000 2.064 173 N HA -0.148 4.592 4.740 -0.000 0.000 0.200 173 N C -1.193 174.198 175.510 -0.199 0.000 1.028 173 N CA 3.001 55.873 53.050 -0.296 0.000 0.880 173 N CB -0.785 37.570 38.487 -0.220 0.000 1.062 173 N HN 0.282 nan 8.380 nan 0.000 0.454 174 P HA -0.195 nan 4.420 nan 0.000 0.218 174 P C 0.806 178.072 177.300 -0.056 0.000 1.150 174 P CA 1.734 64.796 63.100 -0.064 0.000 0.841 174 P CB -0.188 31.493 31.700 -0.033 0.000 0.784 175 T N 0.190 114.681 114.554 -0.104 0.000 2.781 175 T HA -0.052 4.298 4.350 -0.000 0.000 0.252 175 T C 1.818 176.401 174.700 -0.195 0.000 1.039 175 T CA 0.629 62.638 62.100 -0.152 0.000 1.147 175 T CB -1.033 67.669 68.868 -0.276 0.000 0.865 175 T HN -0.018 nan 8.240 nan 0.000 0.423 176 L N 2.219 123.272 121.223 -0.284 0.000 1.987 176 L HA -0.267 4.073 4.340 -0.000 0.000 0.230 176 L C 2.695 179.581 176.870 0.028 0.000 1.089 176 L CA 2.950 57.654 54.840 -0.226 0.000 0.802 176 L CB -1.750 39.979 42.059 -0.550 0.000 0.905 176 L HN 0.553 nan 8.230 nan 0.000 0.441 177 T N -0.942 113.599 114.554 -0.023 0.000 2.649 177 T HA -0.355 3.995 4.350 -0.000 0.000 0.268 177 T C 1.852 176.681 174.700 0.215 0.000 1.036 177 T CA 2.122 64.278 62.100 0.094 0.000 1.157 177 T CB -0.947 67.928 68.868 0.012 0.000 0.861 177 T HN 0.703 nan 8.240 nan 0.000 0.445 178 R N -0.212 120.397 120.500 0.181 0.000 2.148 178 R HA 0.071 4.411 4.340 -0.000 0.000 0.223 178 R C 2.064 178.578 176.300 0.356 0.000 1.088 178 R CA 1.036 57.265 56.100 0.215 0.000 0.985 178 R CB -0.743 29.651 30.300 0.158 0.000 0.880 178 R HN 0.344 nan 8.270 nan 0.000 0.451 179 F N 1.038 121.069 119.950 0.134 0.000 2.163 179 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 179 F C 2.125 178.066 175.800 0.236 0.000 1.094 179 F CA 0.274 58.371 58.000 0.163 0.000 1.290 179 F CB -0.812 38.275 39.000 0.146 0.000 1.017 179 F HN -0.077 nan 8.300 nan 0.000 0.483 180 F N 0.522 120.681 119.950 0.347 0.000 2.095 180 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 180 F C 2.356 178.348 175.800 0.320 0.000 1.104 180 F CA 1.639 59.840 58.000 0.335 0.000 1.232 180 F CB -0.385 38.822 39.000 0.346 0.000 0.987 180 F HN -0.066 nan 8.300 nan 0.000 0.475 181 A N 0.704 123.582 122.820 0.097 0.000 1.883 181 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 181 A C 2.208 179.798 177.584 0.009 0.000 1.186 181 A CA 1.942 53.958 52.037 -0.036 0.000 0.624 181 A CB -1.311 17.714 19.000 0.042 0.000 0.822 181 A HN 0.537 nan 8.150 nan 0.000 0.444 182 L N -1.688 119.574 121.223 0.065 0.000 2.079 182 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 182 L C 2.600 179.499 176.870 0.048 0.000 1.081 182 L CA 1.944 56.808 54.840 0.040 0.000 0.752 182 L CB -0.369 41.683 42.059 -0.011 0.000 0.896 182 L HN 0.658 nan 8.230 nan 0.000 0.433 183 H N -1.667 117.385 119.070 -0.030 0.000 2.462 183 H HA -0.193 4.363 4.556 -0.000 0.000 0.292 183 H C 1.804 177.060 175.328 -0.121 0.000 1.049 183 H CA 1.395 57.412 56.048 -0.051 0.000 1.334 183 H CB 0.021 29.801 29.762 0.030 0.000 1.404 183 H HN 0.346 nan 8.280 nan 0.000 0.544 184 F N -0.934 118.846 119.950 -0.283 0.000 2.234 184 F HA -0.055 4.472 4.527 -0.000 0.000 0.296 184 F C 1.989 177.664 175.800 -0.209 0.000 1.089 184 F CA 0.422 58.229 58.000 -0.322 0.000 1.343 184 F CB 0.054 38.838 39.000 -0.360 0.000 1.040 184 F HN 0.255 nan 8.300 nan 0.000 0.498 185 L N 0.510 121.831 121.223 0.163 0.000 1.982 185 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 185 L C 2.091 178.991 176.870 0.050 0.000 1.078 185 L CA 1.713 56.670 54.840 0.195 0.000 0.749 185 L CB -1.213 40.920 42.059 0.124 0.000 0.894 185 L HN 0.128 nan 8.230 nan 0.000 0.436 186 L N -0.146 121.055 121.223 -0.036 0.000 2.113 186 L HA -0.279 4.061 4.340 -0.000 0.000 0.221 186 L C 0.006 176.780 176.870 -0.160 0.000 1.084 186 L CA 2.048 56.841 54.840 -0.078 0.000 0.787 186 L CB -2.417 39.592 42.059 -0.084 0.000 0.893 186 L HN 0.314 nan 8.230 nan 0.000 0.440 187 P HA -0.199 nan 4.420 nan 0.000 0.215 187 P C 1.654 178.786 177.300 -0.281 0.000 1.157 187 P CA 1.592 64.444 63.100 -0.413 0.000 0.874 187 P CB -0.059 31.238 31.700 -0.671 0.000 0.790 188 F N -0.100 119.808 119.950 -0.069 0.000 2.095 188 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 188 F C 2.487 178.271 175.800 -0.027 0.000 1.104 188 F CA 0.954 58.936 58.000 -0.031 0.000 1.232 188 F CB -1.152 37.849 39.000 0.003 0.000 0.987 188 F HN -0.115 nan 8.300 nan 0.000 0.475 189 A N 0.372 123.280 122.820 0.147 0.000 1.978 189 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 189 A C 2.159 179.762 177.584 0.031 0.000 1.170 189 A CA 1.556 53.639 52.037 0.076 0.000 0.636 189 A CB -1.042 17.987 19.000 0.048 0.000 0.810 189 A HN 0.458 nan 8.150 nan 0.000 0.448 190 I N -0.603 119.960 120.570 -0.012 0.000 2.163 190 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 190 I C 3.029 179.145 176.117 -0.002 0.000 1.081 190 I CA 0.972 62.250 61.300 -0.037 0.000 1.353 190 I CB -0.463 37.480 38.000 -0.095 0.000 1.054 190 I HN 0.365 nan 8.210 nan 0.000 0.407 191 A N 1.104 123.938 122.820 0.024 0.000 1.892 191 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 191 A C 2.391 180.003 177.584 0.047 0.000 1.188 191 A CA 2.242 54.309 52.037 0.050 0.000 0.631 191 A CB -1.596 17.469 19.000 0.108 0.000 0.822 191 A HN 0.491 nan 8.150 nan 0.000 0.447 192 G N 0.146 108.981 108.800 0.059 0.000 2.545 192 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 192 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 192 G C 1.525 176.444 174.900 0.031 0.000 1.218 192 G CA 1.272 46.397 45.100 0.042 0.000 0.787 192 G HN 0.505 nan 8.290 nan 0.000 0.571 193 I N 0.730 121.321 120.570 0.035 0.000 2.194 193 I HA -0.218 3.952 4.170 -0.000 0.000 0.246 193 I C 2.963 179.116 176.117 0.059 0.000 1.093 193 I CA 1.643 62.972 61.300 0.049 0.000 1.355 193 I CB -0.935 37.088 38.000 0.038 0.000 1.046 193 I HN 0.123 nan 8.210 nan 0.000 0.413 194 T N 1.452 116.022 114.554 0.026 0.000 2.760 194 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 194 T C 1.928 176.667 174.700 0.064 0.000 1.047 194 T CA 1.250 63.370 62.100 0.034 0.000 1.139 194 T CB -0.163 68.705 68.868 -0.000 0.000 0.855 194 T HN 0.175 nan 8.240 nan 0.000 0.471 195 I N 1.138 121.723 120.570 0.024 0.000 2.179 195 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 195 I C 2.259 178.347 176.117 -0.049 0.000 1.088 195 I CA 1.178 62.466 61.300 -0.020 0.000 1.357 195 I CB -1.007 36.976 38.000 -0.029 0.000 1.051 195 I HN 0.238 nan 8.210 nan 0.000 0.409 196 I N 0.132 120.691 120.570 -0.018 0.000 2.286 196 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 196 I C 2.590 178.736 176.117 0.048 0.000 1.115 196 I CA 1.500 62.760 61.300 -0.067 0.000 1.392 196 I CB -2.061 35.959 38.000 0.035 0.000 1.065 196 I HN 0.295 nan 8.210 nan 0.000 0.418 197 H N 1.866 120.979 119.070 0.071 0.000 2.251 197 H HA -0.125 4.430 4.556 -0.000 0.000 0.294 197 H C 2.220 177.588 175.328 0.068 0.000 1.078 197 H CA 1.907 58.039 56.048 0.141 0.000 1.246 197 H CB -0.346 29.465 29.762 0.082 0.000 1.358 197 H HN 0.175 nan 8.280 nan 0.000 0.488 198 L N -0.416 120.809 121.223 0.004 0.000 2.261 198 L HA -0.190 4.150 4.340 -0.000 0.000 0.216 198 L C 2.346 178.923 176.870 -0.489 0.000 1.114 198 L CA 1.546 56.245 54.840 -0.235 0.000 0.777 198 L CB -0.625 41.290 42.059 -0.240 0.000 0.910 198 L HN 0.429 nan 8.230 nan 0.000 0.440 199 T N -0.306 114.042 114.554 -0.344 0.000 2.698 199 T HA -0.111 4.239 4.350 -0.000 0.000 0.260 199 T C 1.579 176.150 174.700 -0.216 0.000 1.044 199 T CA 1.139 63.025 62.100 -0.358 0.000 1.149 199 T CB -0.263 68.374 68.868 -0.384 0.000 0.864 199 T HN 0.082 nan 8.240 nan 0.000 0.419 200 F N 1.035 120.917 119.950 -0.113 0.000 2.236 200 F HA -0.027 4.500 4.527 -0.000 0.000 0.302 200 F C 1.984 177.702 175.800 -0.137 0.000 1.073 200 F CA 0.330 58.276 58.000 -0.090 0.000 1.336 200 F CB -0.756 38.213 39.000 -0.050 0.000 1.040 200 F HN 0.087 nan 8.300 nan 0.000 0.507 201 L N -0.259 120.973 121.223 0.015 0.000 2.007 201 L HA -0.170 4.169 4.340 -0.000 0.000 0.205 201 L C 2.260 179.165 176.870 0.058 0.000 1.073 201 L CA 1.828 56.657 54.840 -0.018 0.000 0.744 201 L CB -0.900 41.173 42.059 0.024 0.000 0.898 201 L HN 0.169 nan 8.230 nan 0.000 0.435 202 H N -0.751 118.288 119.070 -0.053 0.000 2.566 202 H HA -0.089 4.467 4.556 -0.000 0.000 0.285 202 H C 1.119 176.414 175.328 -0.055 0.000 1.041 202 H CA 0.291 56.312 56.048 -0.046 0.000 1.207 202 H CB 0.216 29.954 29.762 -0.041 0.000 1.353 202 H HN 0.466 nan 8.280 nan 0.000 0.604 203 E N 0.136 120.364 120.200 0.046 0.000 2.442 203 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 203 E C 1.783 178.353 176.600 -0.050 0.000 1.030 203 E CA 0.676 57.081 56.400 0.007 0.000 0.869 203 E CB 0.575 30.296 29.700 0.035 0.000 0.857 203 E HN 0.541 nan 8.360 nan 0.000 0.505 204 S N -1.730 113.891 115.700 -0.131 0.000 2.692 204 S HA 0.397 4.867 4.470 -0.000 0.000 0.269 204 S C 0.961 175.498 174.600 -0.104 0.000 1.080 204 S CA 0.257 58.341 58.200 -0.195 0.000 1.058 204 S CB 1.360 64.231 63.200 -0.547 0.000 0.982 204 S HN 0.267 nan 8.310 nan 0.000 0.534 205 G N 1.256 110.013 108.800 -0.072 0.000 2.712 205 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.683 205 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.683 205 G C -0.531 174.462 174.900 0.156 0.000 1.320 205 G CA -0.523 44.599 45.100 0.036 0.000 0.847 205 G HN 0.755 nan 8.290 nan 0.000 0.553 206 S N -0.014 115.797 115.700 0.184 0.000 2.562 206 S HA 0.305 4.775 4.470 -0.000 0.000 0.281 206 S C 0.893 175.660 174.600 0.278 0.000 1.333 206 S CA 0.023 58.400 58.200 0.296 0.000 1.052 206 S CB 0.900 64.189 63.200 0.149 0.000 0.884 206 S HN 0.804 nan 8.310 nan 0.000 0.506 207 N N 1.431 120.360 118.700 0.383 0.000 2.513 207 N HA 0.149 4.889 4.740 -0.000 0.000 0.274 207 N C -0.546 174.979 175.510 0.025 0.000 1.189 207 N CA -0.502 52.648 53.050 0.166 0.000 0.975 207 N CB 0.406 38.899 38.487 0.009 0.000 1.157 207 N HN 0.733 nan 8.380 nan 0.000 0.465 208 N N 2.167 120.797 118.700 -0.118 0.000 2.319 208 N HA 0.409 5.149 4.740 -0.000 0.000 0.305 208 N C -2.174 173.203 175.510 -0.223 0.000 1.103 208 N CA -1.675 51.136 53.050 -0.398 0.000 0.815 208 N CB 1.838 40.147 38.487 -0.297 0.000 1.288 208 N HN 0.277 nan 8.380 nan 0.000 0.493 209 P HA -0.245 nan 4.420 nan 0.000 0.219 209 P C 0.984 178.365 177.300 0.134 0.000 1.149 209 P CA 1.396 64.551 63.100 0.092 0.000 0.835 209 P CB 0.295 32.028 31.700 0.054 0.000 0.778 210 L N -2.306 118.905 121.223 -0.020 0.000 2.209 210 L HA 0.138 4.477 4.340 -0.000 0.000 0.207 210 L C 1.660 178.495 176.870 -0.057 0.000 1.094 210 L CA 1.021 55.813 54.840 -0.080 0.000 0.790 210 L CB -1.020 41.054 42.059 0.025 0.000 0.932 210 L HN 0.120 nan 8.230 nan 0.000 0.447 211 G N 1.643 110.435 108.800 -0.012 0.000 2.171 211 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.238 211 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.238 211 G C 0.017 174.925 174.900 0.014 0.000 1.039 211 G CA 0.388 45.481 45.100 -0.012 0.000 0.759 211 G HN 0.448 nan 8.290 nan 0.000 0.501 212 I N -3.185 117.399 120.570 0.025 0.000 2.769 212 I HA 0.785 4.955 4.170 -0.000 0.000 0.298 212 I C 0.494 176.626 176.117 0.025 0.000 1.128 212 I CA -0.834 60.489 61.300 0.037 0.000 1.031 212 I CB 1.927 39.968 38.000 0.068 0.000 1.235 212 I HN 0.332 nan 8.210 nan 0.000 0.423 213 S N 3.124 118.841 115.700 0.027 0.000 3.332 213 S HA -0.074 4.396 4.470 -0.000 0.000 0.395 213 S C 0.963 175.573 174.600 0.018 0.000 1.180 213 S CA 0.624 58.839 58.200 0.026 0.000 0.985 213 S CB 0.040 63.255 63.200 0.026 0.000 0.694 213 S HN 0.748 nan 8.310 nan 0.000 0.502 214 S N 3.747 119.456 115.700 0.015 0.000 2.503 214 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 214 S C 1.201 175.806 174.600 0.009 0.000 0.999 214 S CA 0.246 58.447 58.200 0.001 0.000 0.914 214 S CB -0.168 63.024 63.200 -0.013 0.000 0.782 214 S HN 0.820 nan 8.310 nan 0.000 0.520 215 D N 2.742 123.153 120.400 0.018 0.000 2.220 215 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 215 D C 2.055 178.365 176.300 0.016 0.000 1.001 215 D CA 1.704 55.715 54.000 0.020 0.000 0.875 215 D CB -0.557 40.256 40.800 0.022 0.000 0.921 215 D HN 0.558 nan 8.370 nan 0.000 0.454 216 S N -0.919 114.789 115.700 0.013 0.000 2.469 216 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 216 S C 0.551 175.155 174.600 0.007 0.000 0.998 216 S CA 0.852 59.058 58.200 0.010 0.000 0.957 216 S CB 0.231 63.437 63.200 0.010 0.000 0.764 216 S HN 0.156 nan 8.310 nan 0.000 0.514 217 D N 0.182 120.585 120.400 0.005 0.000 2.668 217 D HA 0.273 4.913 4.640 -0.000 0.000 0.234 217 D C -1.348 174.953 176.300 0.002 0.000 1.349 217 D CA -0.212 53.787 54.000 -0.001 0.000 0.889 217 D CB 0.326 41.118 40.800 -0.014 0.000 1.520 217 D HN 0.158 nan 8.370 nan 0.000 0.521 218 K N 2.109 122.522 120.400 0.021 0.000 2.203 218 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 218 K C 0.185 176.831 176.600 0.076 0.000 0.944 218 K CA -1.023 55.290 56.287 0.044 0.000 0.829 218 K CB 2.228 34.758 32.500 0.050 0.000 1.125 218 K HN 0.403 nan 8.250 nan 0.000 0.430 219 I N -1.050 119.595 120.570 0.125 0.000 2.797 219 I HA 0.545 4.715 4.170 -0.000 0.000 0.307 219 I C -2.519 173.770 176.117 0.286 0.000 1.033 219 I CA -3.049 58.378 61.300 0.211 0.000 1.071 219 I CB 1.933 40.029 38.000 0.161 0.000 1.255 219 I HN 0.357 nan 8.210 nan 0.000 0.445 220 P HA 0.024 nan 4.420 nan 0.000 0.276 220 P C 0.470 177.958 177.300 0.313 0.000 1.235 220 P CA 0.010 63.252 63.100 0.237 0.000 0.772 220 P CB 0.838 32.615 31.700 0.129 0.000 0.871 221 F N 3.477 123.582 119.950 0.257 0.000 2.141 221 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 221 F C 1.074 177.047 175.800 0.289 0.000 1.079 221 F CA 1.754 59.958 58.000 0.339 0.000 1.264 221 F CB -0.354 38.785 39.000 0.231 0.000 1.011 221 F HN 0.439 nan 8.300 nan 0.000 0.487 222 H N 0.586 119.806 119.070 0.250 0.000 2.466 222 H HA 0.304 4.860 4.556 -0.000 0.000 0.338 222 H C -1.896 173.376 175.328 -0.093 0.000 1.091 222 H CA -2.473 53.643 56.048 0.114 0.000 1.207 222 H CB 1.643 31.539 29.762 0.223 0.000 1.466 222 H HN -0.171 nan 8.280 nan 0.000 0.493 223 P HA -0.042 nan 4.420 nan 0.000 0.257 223 P C 0.704 177.814 177.300 -0.316 0.000 1.241 223 P CA 0.473 63.105 63.100 -0.781 0.000 0.816 223 P CB 0.320 31.516 31.700 -0.841 0.000 1.150 224 Y N 0.202 120.282 120.300 -0.366 0.000 1.977 224 Y HA -0.283 4.267 4.550 -0.000 0.000 0.264 224 Y C 2.381 177.901 175.900 -0.633 0.000 1.167 224 Y CA 1.608 59.390 58.100 -0.530 0.000 1.102 224 Y CB -1.246 36.806 38.460 -0.680 0.000 0.948 224 Y HN -0.077 nan 8.280 nan 0.000 0.489 225 Y N -0.770 119.365 120.300 -0.275 0.000 2.490 225 Y HA -0.136 4.414 4.550 -0.000 0.000 0.285 225 Y C 2.657 178.135 175.900 -0.705 0.000 1.117 225 Y CA 0.479 58.246 58.100 -0.554 0.000 1.262 225 Y CB -0.188 37.830 38.460 -0.738 0.000 1.043 225 Y HN 0.155 nan 8.280 nan 0.000 0.553 226 S N -0.228 115.106 115.700 -0.610 0.000 2.355 226 S HA -0.212 4.258 4.470 -0.000 0.000 0.222 226 S C 1.792 176.386 174.600 -0.010 0.000 1.031 226 S CA 1.026 59.186 58.200 -0.066 0.000 0.993 226 S CB -1.101 62.320 63.200 0.368 0.000 0.859 226 S HN 0.344 nan 8.310 nan 0.000 0.453 227 F N 2.280 122.173 119.950 -0.094 0.000 2.075 227 F HA 0.029 4.556 4.527 -0.000 0.000 0.297 227 F C 2.740 178.508 175.800 -0.053 0.000 1.113 227 F CA 1.712 59.674 58.000 -0.063 0.000 1.218 227 F CB -0.293 38.642 39.000 -0.108 0.000 0.984 227 F HN 0.151 nan 8.300 nan 0.000 0.472 228 K N 0.387 120.848 120.400 0.103 0.000 2.020 228 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 228 K C 1.762 178.388 176.600 0.043 0.000 1.050 228 K CA 2.182 58.501 56.287 0.052 0.000 0.929 228 K CB -0.346 32.180 32.500 0.044 0.000 0.714 228 K HN 0.107 nan 8.250 nan 0.000 0.443 229 D N 0.703 121.135 120.400 0.053 0.000 2.126 229 D HA -0.203 4.437 4.640 -0.000 0.000 0.190 229 D C 1.895 178.217 176.300 0.036 0.000 1.001 229 D CA 1.439 55.479 54.000 0.067 0.000 0.841 229 D CB -0.237 40.655 40.800 0.153 0.000 0.949 229 D HN 0.319 nan 8.370 nan 0.000 0.446 230 I N 0.166 120.741 120.570 0.008 0.000 2.286 230 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 230 I C 2.340 178.456 176.117 -0.001 0.000 1.115 230 I CA 0.369 61.660 61.300 -0.015 0.000 1.392 230 I CB -0.149 37.795 38.000 -0.092 0.000 1.065 230 I HN 0.040 nan 8.210 nan 0.000 0.418 231 L N 1.362 122.589 121.223 0.006 0.000 1.994 231 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 231 L C 2.408 179.287 176.870 0.015 0.000 1.071 231 L CA 2.336 57.187 54.840 0.019 0.000 0.745 231 L CB -1.356 40.720 42.059 0.029 0.000 0.892 231 L HN 0.173 nan 8.230 nan 0.000 0.431 232 G N -0.095 108.702 108.800 -0.005 0.000 2.513 232 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.219 232 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.219 232 G C 1.618 176.530 174.900 0.020 0.000 1.160 232 G CA 1.232 46.310 45.100 -0.038 0.000 0.767 232 G HN 0.472 nan 8.290 nan 0.000 0.571 233 L N 1.542 122.793 121.223 0.047 0.000 1.971 233 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 233 L C 3.221 180.165 176.870 0.123 0.000 1.072 233 L CA 3.331 58.235 54.840 0.106 0.000 0.758 233 L CB -1.254 40.850 42.059 0.076 0.000 0.889 233 L HN 0.403 nan 8.230 nan 0.000 0.433 234 T N -2.271 112.329 114.554 0.076 0.000 2.720 234 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 234 T C 1.957 176.716 174.700 0.098 0.000 1.037 234 T CA 1.711 63.855 62.100 0.073 0.000 1.144 234 T CB -1.034 67.861 68.868 0.045 0.000 0.864 234 T HN 0.425 nan 8.240 nan 0.000 0.444 235 L N -0.648 120.627 121.223 0.088 0.000 2.549 235 L HA 0.056 4.396 4.340 -0.000 0.000 0.229 235 L C 2.410 179.372 176.870 0.153 0.000 1.158 235 L CA 0.500 55.395 54.840 0.092 0.000 0.842 235 L CB -0.634 41.455 42.059 0.050 0.000 0.952 235 L HN 0.314 nan 8.230 nan 0.000 0.452 236 M N -1.783 117.955 119.600 0.229 0.000 3.058 236 M HA 0.046 4.526 4.480 -0.000 0.000 0.242 236 M C 1.980 178.550 176.300 0.451 0.000 1.512 236 M CA 0.584 56.123 55.300 0.399 0.000 1.274 236 M CB -0.877 32.052 32.600 0.547 0.000 1.179 236 M HN 0.054 nan 8.290 nan 0.000 0.573 237 L N 1.258 122.674 121.223 0.322 0.000 2.171 237 L HA -0.251 4.088 4.340 -0.000 0.000 0.216 237 L C 2.249 179.213 176.870 0.156 0.000 1.084 237 L CA 1.864 56.793 54.840 0.148 0.000 0.771 237 L CB -0.969 41.123 42.059 0.054 0.000 0.890 237 L HN 0.375 nan 8.230 nan 0.000 0.437 238 T N -0.358 114.293 114.554 0.162 0.000 2.569 238 T HA -0.142 4.208 4.350 -0.000 0.000 0.263 238 T C -0.266 174.540 174.700 0.175 0.000 1.074 238 T CA 2.093 64.274 62.100 0.135 0.000 1.176 238 T CB -1.051 67.889 68.868 0.122 0.000 0.863 238 T HN 0.252 nan 8.240 nan 0.000 0.410 239 P HA -0.048 nan 4.420 nan 0.000 0.216 239 P C 1.345 178.832 177.300 0.312 0.000 1.150 239 P CA 0.884 64.129 63.100 0.241 0.000 0.837 239 P CB -0.207 31.634 31.700 0.235 0.000 0.786 240 F N 0.155 120.217 119.950 0.187 0.000 2.065 240 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 240 F C 1.837 177.686 175.800 0.082 0.000 1.112 240 F CA 1.305 59.396 58.000 0.151 0.000 1.212 240 F CB -0.463 38.506 39.000 -0.051 0.000 0.975 240 F HN -0.227 nan 8.300 nan 0.000 0.476 241 L N -0.287 120.849 121.223 -0.145 0.000 2.027 241 L HA -0.194 4.145 4.340 -0.000 0.000 0.206 241 L C 2.464 179.308 176.870 -0.043 0.000 1.074 241 L CA 1.746 56.425 54.840 -0.270 0.000 0.745 241 L CB -1.330 40.600 42.059 -0.215 0.000 0.898 241 L HN 0.194 nan 8.230 nan 0.000 0.433 242 T N 1.014 115.633 114.554 0.109 0.000 2.685 242 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 242 T C 1.757 176.639 174.700 0.304 0.000 1.034 242 T CA 2.157 64.420 62.100 0.271 0.000 1.149 242 T CB -0.248 68.772 68.868 0.254 0.000 0.860 242 T HN 0.300 nan 8.240 nan 0.000 0.449 243 L N 0.885 122.247 121.223 0.231 0.000 2.095 243 L HA 0.406 4.746 4.340 -0.000 0.000 0.204 243 L C 2.379 179.365 176.870 0.192 0.000 1.080 243 L CA 1.819 56.797 54.840 0.229 0.000 0.759 243 L CB -1.087 41.116 42.059 0.239 0.000 0.914 243 L HN 0.078 nan 8.230 nan 0.000 0.439 244 A N -0.755 122.149 122.820 0.141 0.000 2.209 244 A HA 0.119 4.439 4.320 -0.000 0.000 0.212 244 A C 2.119 179.721 177.584 0.032 0.000 1.158 244 A CA 1.293 53.384 52.037 0.090 0.000 0.742 244 A CB -0.594 18.399 19.000 -0.012 0.000 0.790 244 A HN 0.531 nan 8.150 nan 0.000 0.472 245 L N -3.139 118.059 121.223 -0.042 0.000 2.749 245 L HA 0.286 4.626 4.340 -0.000 0.000 0.242 245 L C 1.192 177.862 176.870 -0.332 0.000 1.103 245 L CA 0.546 55.259 54.840 -0.212 0.000 0.906 245 L CB 0.205 42.018 42.059 -0.411 0.000 1.228 245 L HN 0.496 nan 8.230 nan 0.000 0.517 246 F N -2.088 117.902 119.950 0.066 0.000 2.740 246 F HA 0.156 4.683 4.527 -0.000 0.000 0.304 246 F C 1.654 177.484 175.800 0.050 0.000 1.098 246 F CA 0.079 58.108 58.000 0.049 0.000 1.258 246 F CB 0.842 39.868 39.000 0.043 0.000 1.061 246 F HN -0.174 nan 8.300 nan 0.000 0.598 247 S N -0.478 115.363 115.700 0.234 0.000 2.901 247 S HA 0.284 4.754 4.470 -0.000 0.000 0.248 247 S C -1.897 172.796 174.600 0.155 0.000 1.021 247 S CA -1.128 57.174 58.200 0.169 0.000 1.090 247 S CB -0.456 62.839 63.200 0.158 0.000 1.039 247 S HN -0.154 nan 8.310 nan 0.000 0.514 248 P HA -0.251 nan 4.420 nan 0.000 0.224 248 P C 0.607 178.023 177.300 0.193 0.000 1.031 248 P CA 1.838 65.042 63.100 0.173 0.000 1.031 248 P CB -0.064 31.732 31.700 0.159 0.000 0.742 249 N N -1.325 117.476 118.700 0.169 0.000 2.370 249 N HA 0.005 4.745 4.740 -0.000 0.000 0.198 249 N C 1.467 177.066 175.510 0.148 0.000 1.156 249 N CA -0.069 53.086 53.050 0.176 0.000 0.839 249 N CB -0.346 38.222 38.487 0.135 0.000 0.989 249 N HN 0.110 nan 8.380 nan 0.000 0.468 250 L N 1.020 122.329 121.223 0.143 0.000 2.051 250 L HA -0.176 4.164 4.340 -0.000 0.000 0.214 250 L C 1.817 178.772 176.870 0.142 0.000 1.076 250 L CA 1.689 56.603 54.840 0.125 0.000 0.758 250 L CB -0.448 41.686 42.059 0.125 0.000 0.890 250 L HN 0.114 nan 8.230 nan 0.000 0.433 251 L N -0.875 120.459 121.223 0.185 0.000 2.049 251 L HA 0.119 4.459 4.340 -0.000 0.000 0.203 251 L C 1.487 178.484 176.870 0.211 0.000 1.074 251 L CA 0.499 55.471 54.840 0.221 0.000 0.749 251 L CB -1.293 40.952 42.059 0.309 0.000 0.907 251 L HN 0.367 nan 8.230 nan 0.000 0.439 252 G N 0.840 109.777 108.800 0.227 0.000 2.343 252 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.254 252 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.254 252 G C -0.512 174.518 174.900 0.217 0.000 1.277 252 G CA -0.296 44.948 45.100 0.240 0.000 0.909 252 G HN 0.094 nan 8.290 nan 0.000 0.502 253 D N 2.812 123.337 120.400 0.207 0.000 2.423 253 D HA 0.046 4.686 4.640 -0.000 0.000 0.238 253 D C -0.725 175.698 176.300 0.206 0.000 1.142 253 D CA -1.463 52.643 54.000 0.177 0.000 0.884 253 D CB 1.809 42.695 40.800 0.144 0.000 1.199 253 D HN 0.185 nan 8.370 nan 0.000 0.438 254 P HA -0.072 nan 4.420 nan 0.000 0.219 254 P C 0.687 178.114 177.300 0.213 0.000 1.154 254 P CA 0.669 63.837 63.100 0.114 0.000 0.826 254 P CB 0.225 31.917 31.700 -0.013 0.000 0.795 255 E N 0.238 120.513 120.200 0.125 0.000 2.394 255 E HA -0.196 4.153 4.350 -0.000 0.000 0.202 255 E C 0.934 177.632 176.600 0.164 0.000 1.029 255 E CA 0.793 57.251 56.400 0.097 0.000 0.855 255 E CB -1.054 28.643 29.700 -0.005 0.000 0.770 255 E HN 0.293 nan 8.360 nan 0.000 0.527 256 N N -0.613 118.241 118.700 0.256 0.000 2.313 256 N HA 0.057 4.797 4.740 -0.000 0.000 0.207 256 N C -0.266 175.433 175.510 0.315 0.000 1.141 256 N CA -0.016 53.169 53.050 0.225 0.000 0.830 256 N CB -0.028 38.548 38.487 0.149 0.000 1.008 256 N HN 0.010 nan 8.380 nan 0.000 0.481 257 F N -0.995 119.061 119.950 0.176 0.000 2.661 257 F HA 0.331 4.858 4.527 -0.000 0.000 0.306 257 F C 0.392 176.298 175.800 0.177 0.000 1.094 257 F CA -0.030 58.129 58.000 0.265 0.000 1.254 257 F CB 0.760 39.862 39.000 0.170 0.000 1.040 257 F HN -0.261 nan 8.300 nan 0.000 0.562 258 T N 2.371 117.030 114.554 0.174 0.000 2.842 258 T HA 0.295 4.644 4.350 -0.000 0.000 0.308 258 T C -2.582 171.961 174.700 -0.261 0.000 1.041 258 T CA -1.772 60.294 62.100 -0.057 0.000 0.964 258 T CB 1.344 70.214 68.868 0.002 0.000 0.972 258 T HN -0.302 nan 8.240 nan 0.000 0.460 259 P HA 0.034 nan 4.420 nan 0.000 0.259 259 P C -0.307 176.801 177.300 -0.320 0.000 1.163 259 P CA -0.011 62.678 63.100 -0.686 0.000 0.760 259 P CB 0.233 31.506 31.700 -0.711 0.000 0.762 260 A N 3.864 126.506 122.820 -0.296 0.000 2.587 260 A HA 0.029 4.349 4.320 -0.000 0.000 0.233 260 A C 0.589 177.935 177.584 -0.396 0.000 1.049 260 A CA 0.650 52.427 52.037 -0.433 0.000 0.754 260 A CB -0.637 17.806 19.000 -0.930 0.000 0.977 260 A HN 0.656 nan 8.150 nan 0.000 0.509 261 N N 2.017 120.477 118.700 -0.400 0.000 2.607 261 N HA 0.429 5.169 4.740 -0.000 0.000 0.271 261 N C -2.451 172.850 175.510 -0.349 0.000 1.142 261 N CA -1.555 51.313 53.050 -0.304 0.000 0.810 261 N CB 1.650 40.066 38.487 -0.119 0.000 1.306 261 N HN 0.124 nan 8.380 nan 0.000 0.536 262 P HA -0.102 nan 4.420 nan 0.000 0.222 262 P C 0.827 178.122 177.300 -0.008 0.000 1.142 262 P CA 0.982 63.702 63.100 -0.634 0.000 0.788 262 P CB 0.293 31.652 31.700 -0.569 0.000 0.767 263 L N -2.401 118.824 121.223 0.004 0.000 2.209 263 L HA 0.033 4.373 4.340 -0.000 0.000 0.207 263 L C 0.826 177.762 176.870 0.110 0.000 1.094 263 L CA 0.537 55.415 54.840 0.063 0.000 0.790 263 L CB -0.236 41.823 42.059 0.001 0.000 0.932 263 L HN -0.217 nan 8.230 nan 0.000 0.447 264 V N -0.395 119.592 119.914 0.122 0.000 2.555 264 V HA 0.288 4.408 4.120 -0.000 0.000 0.302 264 V C -0.112 175.935 176.094 -0.079 0.000 1.038 264 V CA -0.485 61.828 62.300 0.023 0.000 0.887 264 V CB 1.837 33.648 31.823 -0.019 0.000 0.991 264 V HN 0.026 nan 8.190 nan 0.000 0.434 265 T N 6.657 120.966 114.554 -0.407 0.000 2.829 265 T HA 0.451 4.801 4.350 -0.000 0.000 0.282 265 T C -2.460 171.877 174.700 -0.605 0.000 0.990 265 T CA -0.970 60.530 62.100 -1.000 0.000 1.028 265 T CB 1.600 69.853 68.868 -1.026 0.000 0.951 265 T HN 0.449 nan 8.240 nan 0.000 0.460 266 P HA 0.169 nan 4.420 nan 0.000 0.269 266 P C -1.808 175.353 177.300 -0.233 0.000 1.209 266 P CA -1.185 61.719 63.100 -0.326 0.000 0.776 266 P CB 0.150 31.678 31.700 -0.287 0.000 0.876 267 P HA -0.175 nan 4.420 nan 0.000 0.215 267 P C 0.046 177.406 177.300 0.100 0.000 1.163 267 P CA 1.799 64.921 63.100 0.037 0.000 0.894 267 P CB -0.222 31.583 31.700 0.174 0.000 0.791 268 H N -2.205 116.840 119.070 -0.041 0.000 2.589 268 H HA 0.489 5.045 4.556 -0.000 0.000 0.351 268 H C -0.817 174.515 175.328 0.007 0.000 1.074 268 H CA -1.222 54.821 56.048 -0.007 0.000 1.203 268 H CB 0.934 30.707 29.762 0.018 0.000 1.558 268 H HN -0.037 nan 8.280 nan 0.000 0.522 269 I N 4.268 124.865 120.570 0.045 0.000 2.328 269 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 269 I C -0.484 175.688 176.117 0.092 0.000 1.012 269 I CA -0.413 60.895 61.300 0.014 0.000 1.195 269 I CB 0.915 38.948 38.000 0.056 0.000 1.350 269 I HN 0.564 nan 8.210 nan 0.000 0.464 270 K N 7.524 127.926 120.400 0.003 0.000 2.535 270 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 270 K C -3.084 173.417 176.600 -0.164 0.000 0.942 270 K CA -1.492 54.780 56.287 -0.025 0.000 0.798 270 K CB 2.442 35.052 32.500 0.183 0.000 1.267 270 K HN 0.104 nan 8.250 nan 0.000 0.434 271 P HA 0.030 nan 4.420 nan 0.000 0.288 271 P C -0.731 176.344 177.300 -0.375 0.000 1.291 271 P CA -0.210 62.666 63.100 -0.373 0.000 0.766 271 P CB 0.423 31.911 31.700 -0.352 0.000 1.242 272 E N -0.147 119.662 120.200 -0.651 0.000 2.343 272 E HA 0.001 4.350 4.350 -0.000 0.000 0.269 272 E C 1.651 177.746 176.600 -0.843 0.000 1.047 272 E CA -0.283 55.627 56.400 -0.816 0.000 0.874 272 E CB 0.223 29.084 29.700 -1.398 0.000 1.033 272 E HN 0.638 nan 8.360 nan 0.000 0.409 273 W N 4.305 125.348 121.300 -0.428 0.000 2.257 273 W HA -0.366 4.294 4.660 -0.000 0.000 0.325 273 W C 1.304 177.707 176.519 -0.193 0.000 1.296 273 W CA 1.814 59.029 57.345 -0.217 0.000 1.297 273 W CB -1.397 28.022 29.460 -0.070 0.000 1.131 273 W HN 0.669 nan 8.180 nan 0.000 0.492 274 Y N -2.315 117.304 120.300 -1.135 0.000 2.716 274 Y HA 0.133 4.683 4.550 -0.000 0.000 0.302 274 Y C 1.703 177.359 175.900 -0.407 0.000 1.160 274 Y CA 0.618 58.097 58.100 -1.034 0.000 1.362 274 Y CB -1.833 35.368 38.460 -2.099 0.000 0.988 274 Y HN -0.014 nan 8.280 nan 0.000 0.546 275 F N -1.083 118.649 119.950 -0.362 0.000 2.728 275 F HA 0.198 4.725 4.527 -0.000 0.000 0.314 275 F C 1.774 177.410 175.800 -0.274 0.000 1.094 275 F CA -0.372 57.467 58.000 -0.267 0.000 1.217 275 F CB 0.354 39.139 39.000 -0.358 0.000 1.056 275 F HN 0.010 nan 8.300 nan 0.000 0.577 276 L N 0.405 121.651 121.223 0.037 0.000 1.971 276 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 276 L C 2.650 179.537 176.870 0.027 0.000 1.072 276 L CA 2.162 57.050 54.840 0.078 0.000 0.758 276 L CB -1.075 41.063 42.059 0.133 0.000 0.889 276 L HN 0.294 nan 8.230 nan 0.000 0.433 277 F N 0.732 120.713 119.950 0.051 0.000 2.085 277 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 277 F C 2.370 178.159 175.800 -0.018 0.000 1.096 277 F CA 1.320 59.311 58.000 -0.015 0.000 1.227 277 F CB -1.149 37.808 39.000 -0.072 0.000 0.983 277 F HN -0.009 nan 8.300 nan 0.000 0.482 278 A N -0.287 121.635 122.820 -1.498 0.000 1.898 278 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 278 A C 2.185 179.564 177.584 -0.341 0.000 1.181 278 A CA 1.369 52.789 52.037 -1.028 0.000 0.620 278 A CB -1.682 16.672 19.000 -1.076 0.000 0.819 278 A HN 0.616 nan 8.150 nan 0.000 0.442 279 Y N 0.886 120.958 120.300 -0.380 0.000 2.114 279 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 279 Y C 2.762 178.553 175.900 -0.181 0.000 1.165 279 Y CA 1.032 58.992 58.100 -0.233 0.000 1.148 279 Y CB -0.991 37.364 38.460 -0.174 0.000 0.972 279 Y HN 0.321 nan 8.280 nan 0.000 0.504 280 A N 0.142 122.867 122.820 -0.159 0.000 1.908 280 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 280 A C 2.416 179.902 177.584 -0.163 0.000 1.181 280 A CA 2.128 54.039 52.037 -0.210 0.000 0.627 280 A CB -1.142 17.777 19.000 -0.135 0.000 0.818 280 A HN 0.548 nan 8.150 nan 0.000 0.445 281 I N -0.996 119.507 120.570 -0.112 0.000 2.353 281 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 281 I C 2.407 178.477 176.117 -0.078 0.000 1.119 281 I CA 0.953 62.221 61.300 -0.053 0.000 1.417 281 I CB -0.320 37.698 38.000 0.029 0.000 1.078 281 I HN 0.410 nan 8.210 nan 0.000 0.421 282 L N 1.469 122.632 121.223 -0.100 0.000 1.989 282 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 282 L C 2.483 179.283 176.870 -0.117 0.000 1.071 282 L CA 1.928 56.717 54.840 -0.085 0.000 0.749 282 L CB -0.633 41.394 42.059 -0.054 0.000 0.890 282 L HN 0.087 nan 8.230 nan 0.000 0.431 283 R N -0.513 119.865 120.500 -0.204 0.000 2.316 283 R HA -0.043 4.297 4.340 -0.000 0.000 0.202 283 R C 2.327 178.536 176.300 -0.152 0.000 1.029 283 R CA 0.898 56.865 56.100 -0.221 0.000 1.018 283 R CB -0.418 29.652 30.300 -0.384 0.000 0.888 283 R HN 0.707 nan 8.270 nan 0.000 0.471 284 S N 0.631 116.257 115.700 -0.124 0.000 2.387 284 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 284 S C 1.052 175.610 174.600 -0.069 0.000 1.026 284 S CA 0.361 58.509 58.200 -0.088 0.000 0.972 284 S CB -0.024 63.134 63.200 -0.070 0.000 0.814 284 S HN 0.114 nan 8.310 nan 0.000 0.477 285 I N 4.310 124.838 120.570 -0.071 0.000 2.337 285 I HA 0.286 4.456 4.170 -0.000 0.000 0.291 285 I C -2.338 173.750 176.117 -0.048 0.000 1.046 285 I CA -2.222 59.043 61.300 -0.058 0.000 1.324 285 I CB 1.227 39.190 38.000 -0.062 0.000 1.409 285 I HN 0.158 nan 8.210 nan 0.000 0.494 286 P HA 0.182 nan 4.420 nan 0.000 0.274 286 P C -0.778 176.510 177.300 -0.019 0.000 1.504 286 P CA -0.148 62.936 63.100 -0.027 0.000 1.011 286 P CB 0.514 32.202 31.700 -0.021 0.000 1.366 287 N N 3.758 122.448 118.700 -0.017 0.000 4.924 287 N HA -0.056 4.684 4.740 -0.000 0.000 0.141 287 N C 0.778 176.282 175.510 -0.010 0.000 1.288 287 N CA -0.128 52.916 53.050 -0.010 0.000 1.069 287 N CB 0.139 38.618 38.487 -0.013 0.000 1.664 287 N HN 0.055 nan 8.380 nan 0.000 0.902 288 K N 0.571 120.968 120.400 -0.004 0.000 2.128 288 K HA -0.267 4.052 4.320 -0.000 0.000 0.220 288 K C 1.734 178.330 176.600 -0.006 0.000 1.049 288 K CA 2.308 58.593 56.287 -0.003 0.000 0.948 288 K CB -0.044 32.459 32.500 0.005 0.000 0.742 288 K HN 0.404 nan 8.250 nan 0.000 0.465 289 L N 0.505 121.724 121.223 -0.006 0.000 1.989 289 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 289 L C 2.252 179.116 176.870 -0.008 0.000 1.071 289 L CA 2.397 57.233 54.840 -0.008 0.000 0.749 289 L CB -1.090 40.959 42.059 -0.016 0.000 0.890 289 L HN 0.283 nan 8.230 nan 0.000 0.431 290 G N -1.194 107.597 108.800 -0.016 0.000 2.459 290 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 290 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 290 G C 1.543 176.427 174.900 -0.026 0.000 1.183 290 G CA 0.642 45.728 45.100 -0.023 0.000 0.776 290 G HN 0.615 nan 8.290 nan 0.000 0.552 291 G N 0.229 109.012 108.800 -0.029 0.000 2.469 291 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 291 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 291 G C 1.784 176.674 174.900 -0.016 0.000 1.136 291 G CA 1.233 46.313 45.100 -0.033 0.000 0.759 291 G HN 0.346 nan 8.290 nan 0.000 0.562 292 V N 1.035 120.947 119.914 -0.004 0.000 2.237 292 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 292 V C 2.962 179.074 176.094 0.031 0.000 1.046 292 V CA 1.841 64.149 62.300 0.013 0.000 1.007 292 V CB -0.551 31.292 31.823 0.033 0.000 0.638 292 V HN 0.393 nan 8.190 nan 0.000 0.445 293 L N 0.118 121.359 121.223 0.030 0.000 1.997 293 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 293 L C 2.763 179.680 176.870 0.079 0.000 1.074 293 L CA 1.960 56.829 54.840 0.049 0.000 0.763 293 L CB -1.087 40.989 42.059 0.029 0.000 0.890 293 L HN 0.399 nan 8.230 nan 0.000 0.434 294 A N 0.026 122.870 122.820 0.039 0.000 1.917 294 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 294 A C 2.252 179.944 177.584 0.181 0.000 1.182 294 A CA 2.110 54.184 52.037 0.062 0.000 0.633 294 A CB -0.770 18.197 19.000 -0.055 0.000 0.819 294 A HN 0.364 nan 8.150 nan 0.000 0.448 295 L N -0.339 120.935 121.223 0.085 0.000 1.970 295 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 295 L C 2.727 179.659 176.870 0.104 0.000 1.071 295 L CA 2.387 57.260 54.840 0.055 0.000 0.751 295 L CB -0.919 41.125 42.059 -0.025 0.000 0.889 295 L HN 0.386 nan 8.230 nan 0.000 0.432 296 A N -0.064 122.814 122.820 0.097 0.000 1.848 296 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 296 A C 2.463 180.150 177.584 0.171 0.000 1.220 296 A CA 2.857 54.962 52.037 0.114 0.000 0.645 296 A CB -1.683 17.380 19.000 0.104 0.000 0.842 296 A HN 0.673 nan 8.150 nan 0.000 0.451 297 A N -0.166 122.788 122.820 0.224 0.000 2.032 297 A HA -0.144 4.176 4.320 -0.000 0.000 0.221 297 A C 2.454 180.221 177.584 0.305 0.000 1.165 297 A CA 2.648 54.863 52.037 0.297 0.000 0.645 297 A CB -1.146 18.098 19.000 0.407 0.000 0.807 297 A HN 1.334 nan 8.150 nan 0.000 0.453 298 S N -1.270 114.662 115.700 0.387 0.000 2.419 298 S HA -0.085 4.385 4.470 -0.000 0.000 0.235 298 S C 1.574 176.316 174.600 0.236 0.000 1.019 298 S CA 1.693 60.081 58.200 0.314 0.000 0.982 298 S CB -0.285 63.108 63.200 0.323 0.000 0.789 298 S HN 0.301 nan 8.310 nan 0.000 0.490 299 V N 0.317 120.355 119.914 0.206 0.000 3.151 299 V HA 0.316 4.436 4.120 -0.000 0.000 0.241 299 V C 2.190 178.312 176.094 0.047 0.000 1.173 299 V CA 0.397 62.793 62.300 0.160 0.000 1.154 299 V CB -0.144 31.789 31.823 0.183 0.000 0.898 299 V HN 0.421 nan 8.190 nan 0.000 0.473 300 L N -0.158 121.116 121.223 0.085 0.000 2.079 300 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 300 L C 2.430 179.353 176.870 0.089 0.000 1.081 300 L CA 1.609 56.507 54.840 0.096 0.000 0.752 300 L CB -0.598 41.583 42.059 0.203 0.000 0.896 300 L HN 0.377 nan 8.230 nan 0.000 0.433 301 I N 0.356 120.977 120.570 0.086 0.000 2.182 301 I HA -0.379 3.791 4.170 -0.000 0.000 0.248 301 I C 2.311 178.447 176.117 0.032 0.000 1.073 301 I CA 1.694 63.023 61.300 0.050 0.000 1.335 301 I CB -0.232 37.721 38.000 -0.079 0.000 1.031 301 I HN 0.128 nan 8.210 nan 0.000 0.420 302 L N -0.666 120.539 121.223 -0.030 0.000 2.054 302 L HA -0.344 3.996 4.340 -0.000 0.000 0.220 302 L C 2.571 179.526 176.870 0.142 0.000 1.081 302 L CA 2.248 57.087 54.840 -0.001 0.000 0.780 302 L CB -0.998 40.938 42.059 -0.206 0.000 0.893 302 L HN 0.272 nan 8.230 nan 0.000 0.438 303 F N -0.468 119.570 119.950 0.148 0.000 2.192 303 F HA -0.293 4.234 4.527 -0.000 0.000 0.301 303 F C 2.396 178.233 175.800 0.061 0.000 1.079 303 F CA 0.855 58.942 58.000 0.145 0.000 1.303 303 F CB -0.233 38.830 39.000 0.105 0.000 1.024 303 F HN 0.061 nan 8.300 nan 0.000 0.494 304 L N -0.664 120.698 121.223 0.231 0.000 2.072 304 L HA -0.226 4.114 4.340 -0.000 0.000 0.205 304 L C 2.400 179.224 176.870 -0.078 0.000 1.079 304 L CA 0.422 55.344 54.840 0.136 0.000 0.752 304 L CB -0.622 41.519 42.059 0.137 0.000 0.906 304 L HN 0.089 nan 8.230 nan 0.000 0.436 305 I N 0.242 120.708 120.570 -0.173 0.000 2.267 305 I HA -0.320 3.850 4.170 -0.000 0.000 0.239 305 I C 0.013 175.723 176.117 -0.677 0.000 0.984 305 I CA 2.444 63.451 61.300 -0.487 0.000 1.272 305 I CB -2.641 34.964 38.000 -0.658 0.000 0.976 305 I HN 0.189 nan 8.210 nan 0.000 0.407 306 P HA -0.176 nan 4.420 nan 0.000 0.214 306 P C 1.715 178.859 177.300 -0.261 0.000 1.163 306 P CA 1.514 64.299 63.100 -0.526 0.000 0.889 306 P CB -0.232 31.074 31.700 -0.656 0.000 0.790 307 F N -1.682 118.238 119.950 -0.049 0.000 2.771 307 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 307 F C 1.364 177.151 175.800 -0.021 0.000 1.177 307 F CA 0.621 58.612 58.000 -0.015 0.000 1.450 307 F CB -1.166 37.836 39.000 0.004 0.000 1.114 307 F HN -0.099 nan 8.300 nan 0.000 0.587 308 L N -0.677 120.576 121.223 0.049 0.000 3.154 308 L HA 0.223 4.563 4.340 -0.000 0.000 0.266 308 L C -0.207 176.674 176.870 0.018 0.000 1.300 308 L CA -0.063 54.787 54.840 0.017 0.000 1.028 308 L CB -0.074 41.952 42.059 -0.056 0.000 1.412 308 L HN 0.105 nan 8.230 nan 0.000 0.564 309 H N 0.464 119.513 119.070 -0.035 0.000 2.511 309 H HA 0.326 4.882 4.556 -0.000 0.000 0.328 309 H C 0.202 175.538 175.328 0.014 0.000 1.044 309 H CA -0.672 55.374 56.048 -0.003 0.000 1.212 309 H CB 1.194 31.009 29.762 0.089 0.000 1.428 309 H HN -0.016 nan 8.280 nan 0.000 0.483 310 K N 2.774 123.394 120.400 0.367 0.000 2.425 310 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 310 K C 0.544 177.255 176.600 0.187 0.000 1.128 310 K CA -0.089 56.309 56.287 0.185 0.000 1.000 310 K CB 0.955 33.523 32.500 0.114 0.000 0.961 310 K HN 0.357 nan 8.250 nan 0.000 0.555 311 S N 1.583 117.491 115.700 0.347 0.000 2.572 311 S HA 0.066 4.536 4.470 -0.000 0.000 0.279 311 S C 1.147 175.815 174.600 0.114 0.000 1.341 311 S CA -0.081 58.241 58.200 0.203 0.000 1.043 311 S CB 0.639 63.938 63.200 0.164 0.000 0.887 311 S HN 0.015 nan 8.310 nan 0.000 0.516 312 K N 2.202 122.608 120.400 0.011 0.000 2.432 312 K HA 0.060 4.380 4.320 -0.000 0.000 0.196 312 K C 0.432 176.988 176.600 -0.075 0.000 1.038 312 K CA 0.720 56.937 56.287 -0.117 0.000 0.986 312 K CB 0.048 32.376 32.500 -0.286 0.000 0.782 312 K HN 0.674 nan 8.250 nan 0.000 0.485 313 Q N -0.430 119.391 119.800 0.035 0.000 2.241 313 Q HA 0.305 4.645 4.340 -0.000 0.000 0.262 313 Q C 0.839 176.890 176.000 0.086 0.000 1.014 313 Q CA -0.522 55.311 55.803 0.051 0.000 0.885 313 Q CB 2.151 30.942 28.738 0.088 0.000 1.311 313 Q HN -0.073 nan 8.270 nan 0.000 0.461 314 R N 0.198 120.707 120.500 0.015 0.000 2.051 314 R HA 0.036 4.376 4.340 -0.000 0.000 0.218 314 R C 0.597 176.767 176.300 -0.216 0.000 1.188 314 R CA 1.185 57.268 56.100 -0.029 0.000 0.992 314 R CB 0.042 30.293 30.300 -0.081 0.000 0.883 314 R HN 0.815 nan 8.270 nan 0.000 0.444 315 T N -1.415 113.002 114.554 -0.229 0.000 2.904 315 T HA 0.161 4.511 4.350 -0.000 0.000 0.290 315 T C 1.139 175.526 174.700 -0.522 0.000 1.018 315 T CA -0.492 61.370 62.100 -0.395 0.000 1.075 315 T CB 1.219 69.927 68.868 -0.265 0.000 0.986 315 T HN 0.173 nan 8.240 nan 0.000 0.523 316 M N 0.916 119.994 119.600 -0.871 0.000 2.619 316 M HA 0.005 4.485 4.480 -0.000 0.000 0.251 316 M C 2.179 178.088 176.300 -0.652 0.000 1.106 316 M CA 0.374 55.178 55.300 -0.827 0.000 1.086 316 M CB -0.821 31.020 32.600 -1.265 0.000 1.465 316 M HN 0.787 nan 8.290 nan 0.000 0.506 317 T N 1.234 115.387 114.554 -0.668 0.000 2.653 317 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 317 T C 0.952 175.496 174.700 -0.260 0.000 1.037 317 T CA 1.622 63.438 62.100 -0.475 0.000 1.159 317 T CB -0.511 67.903 68.868 -0.756 0.000 0.859 317 T HN 0.472 nan 8.240 nan 0.000 0.449 318 F N 1.212 121.116 119.950 -0.076 0.000 2.819 318 F HA 0.366 4.893 4.527 -0.000 0.000 0.294 318 F C 0.768 176.544 175.800 -0.039 0.000 1.166 318 F CA -0.715 57.267 58.000 -0.031 0.000 1.374 318 F CB 0.177 39.172 39.000 -0.009 0.000 0.956 318 F HN -0.200 nan 8.300 nan 0.000 0.509 319 R N 1.196 121.730 120.500 0.056 0.000 2.718 319 R HA 0.150 4.490 4.340 -0.000 0.000 0.266 319 R C -2.188 174.118 176.300 0.010 0.000 1.776 319 R CA -1.376 54.738 56.100 0.024 0.000 1.567 319 R CB 0.665 30.944 30.300 -0.036 0.000 1.336 319 R HN -0.049 nan 8.270 nan 0.000 0.619 320 P HA -0.264 nan 4.420 nan 0.000 0.215 320 P C 1.290 178.631 177.300 0.069 0.000 1.163 320 P CA 1.331 64.475 63.100 0.074 0.000 0.894 320 P CB 0.405 32.150 31.700 0.076 0.000 0.791 321 L N -0.282 120.971 121.223 0.050 0.000 1.978 321 L HA -0.215 4.125 4.340 -0.000 0.000 0.218 321 L C 2.896 179.787 176.870 0.036 0.000 1.075 321 L CA 2.279 57.142 54.840 0.039 0.000 0.767 321 L CB -1.359 40.716 42.059 0.026 0.000 0.890 321 L HN 0.040 nan 8.230 nan 0.000 0.434 322 S N -0.881 114.839 115.700 0.034 0.000 2.365 322 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 322 S C 1.835 176.504 174.600 0.115 0.000 1.039 322 S CA 1.517 59.763 58.200 0.077 0.000 1.033 322 S CB -0.339 62.898 63.200 0.063 0.000 0.887 322 S HN 0.415 nan 8.310 nan 0.000 0.447 323 Q N 0.185 120.020 119.800 0.058 0.000 2.012 323 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 323 Q C 2.674 178.852 176.000 0.296 0.000 1.009 323 Q CA 2.121 58.008 55.803 0.140 0.000 0.866 323 Q CB -0.960 27.897 28.738 0.200 0.000 0.945 323 Q HN 0.826 nan 8.270 nan 0.000 0.414 324 T N -0.185 114.533 114.554 0.274 0.000 2.759 324 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 324 T C 1.832 176.642 174.700 0.183 0.000 1.042 324 T CA 1.195 63.474 62.100 0.297 0.000 1.140 324 T CB -0.339 68.636 68.868 0.178 0.000 0.864 324 T HN 0.131 nan 8.240 nan 0.000 0.455 325 L N 0.503 121.749 121.223 0.038 0.000 2.079 325 L HA 0.116 4.455 4.340 -0.000 0.000 0.210 325 L C 2.168 178.957 176.870 -0.135 0.000 1.081 325 L CA 1.518 56.251 54.840 -0.179 0.000 0.752 325 L CB -1.289 40.496 42.059 -0.456 0.000 0.896 325 L HN 0.431 nan 8.230 nan 0.000 0.433 326 F N -1.267 118.651 119.950 -0.053 0.000 2.102 326 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 326 F C 1.916 177.627 175.800 -0.149 0.000 1.105 326 F CA 1.781 59.806 58.000 0.040 0.000 1.239 326 F CB -0.571 38.367 39.000 -0.104 0.000 0.991 326 F HN 0.100 nan 8.300 nan 0.000 0.474 327 W N -0.102 121.375 121.300 0.295 0.000 2.425 327 W HA -0.096 4.564 4.660 -0.000 0.000 0.277 327 W C 2.122 178.623 176.519 -0.030 0.000 1.231 327 W CA 0.310 57.718 57.345 0.105 0.000 1.248 327 W CB -0.433 29.138 29.460 0.185 0.000 1.117 327 W HN 0.097 nan 8.180 nan 0.000 0.568 328 L N 0.064 121.390 121.223 0.172 0.000 2.046 328 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 328 L C 2.328 179.202 176.870 0.007 0.000 1.077 328 L CA 1.502 56.386 54.840 0.073 0.000 0.747 328 L CB -1.084 40.982 42.059 0.013 0.000 0.896 328 L HN 0.029 nan 8.230 nan 0.000 0.432 329 L N -1.457 119.716 121.223 -0.082 0.000 1.994 329 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 329 L C 2.360 179.162 176.870 -0.114 0.000 1.071 329 L CA 1.864 56.639 54.840 -0.107 0.000 0.745 329 L CB -0.750 41.216 42.059 -0.156 0.000 0.892 329 L HN 0.077 nan 8.230 nan 0.000 0.431 330 V N 0.576 120.341 119.914 -0.248 0.000 2.219 330 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 330 V C 2.849 178.939 176.094 -0.007 0.000 1.053 330 V CA 2.076 64.272 62.300 -0.173 0.000 1.009 330 V CB -1.726 30.036 31.823 -0.103 0.000 0.636 330 V HN 0.639 nan 8.190 nan 0.000 0.445 331 A N 0.306 123.168 122.820 0.070 0.000 1.986 331 A HA -0.328 3.992 4.320 -0.000 0.000 0.220 331 A C 2.041 179.663 177.584 0.063 0.000 1.171 331 A CA 2.393 54.472 52.037 0.071 0.000 0.640 331 A CB -0.993 18.056 19.000 0.081 0.000 0.811 331 A HN 0.625 nan 8.150 nan 0.000 0.451 332 N N -0.227 118.510 118.700 0.062 0.000 2.289 332 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 332 N C 1.408 176.982 175.510 0.106 0.000 1.016 332 N CA 1.349 54.457 53.050 0.097 0.000 0.872 332 N CB -0.365 38.188 38.487 0.110 0.000 0.973 332 N HN 0.553 nan 8.380 nan 0.000 0.433 333 L N -0.551 120.705 121.223 0.056 0.000 2.127 333 L HA 0.002 4.342 4.340 -0.000 0.000 0.203 333 L C 2.224 179.121 176.870 0.045 0.000 1.080 333 L CA 0.358 55.202 54.840 0.006 0.000 0.768 333 L CB -0.416 41.575 42.059 -0.115 0.000 0.924 333 L HN 0.160 nan 8.230 nan 0.000 0.444 334 L N 0.027 121.277 121.223 0.044 0.000 1.978 334 L HA -0.321 4.019 4.340 -0.000 0.000 0.218 334 L C 2.525 179.483 176.870 0.146 0.000 1.075 334 L CA 1.789 56.671 54.840 0.071 0.000 0.767 334 L CB -0.396 41.691 42.059 0.046 0.000 0.890 334 L HN 0.194 nan 8.230 nan 0.000 0.434 335 I N -0.599 120.068 120.570 0.162 0.000 2.091 335 I HA -0.398 3.772 4.170 -0.000 0.000 0.239 335 I C 2.466 178.733 176.117 0.250 0.000 1.061 335 I CA 1.645 63.111 61.300 0.278 0.000 1.317 335 I CB -0.449 37.691 38.000 0.233 0.000 1.031 335 I HN 0.235 nan 8.210 nan 0.000 0.401 336 L N 0.045 121.360 121.223 0.152 0.000 2.051 336 L HA -0.278 4.062 4.340 -0.000 0.000 0.214 336 L C 2.668 179.595 176.870 0.095 0.000 1.076 336 L CA 1.808 56.706 54.840 0.096 0.000 0.758 336 L CB -1.009 41.113 42.059 0.105 0.000 0.890 336 L HN 0.343 nan 8.230 nan 0.000 0.433 337 T N -1.262 113.387 114.554 0.159 0.000 2.595 337 T HA -0.283 4.067 4.350 -0.000 0.000 0.264 337 T C 1.268 176.048 174.700 0.135 0.000 1.058 337 T CA 1.889 64.093 62.100 0.172 0.000 1.166 337 T CB -0.522 68.461 68.868 0.192 0.000 0.863 337 T HN 0.555 nan 8.240 nan 0.000 0.415 338 W N 2.357 123.648 121.300 -0.016 0.000 2.317 338 W HA -0.179 4.481 4.660 -0.000 0.000 0.318 338 W C 1.694 178.116 176.519 -0.162 0.000 1.227 338 W CA 0.827 58.128 57.345 -0.073 0.000 1.269 338 W CB -0.792 28.627 29.460 -0.069 0.000 1.155 338 W HN 0.095 nan 8.180 nan 0.000 0.484 339 I N 1.482 121.740 120.570 -0.521 0.000 2.399 339 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 339 I C 2.442 178.203 176.117 -0.593 0.000 1.146 339 I CA 1.868 62.656 61.300 -0.853 0.000 1.412 339 I CB -2.151 35.572 38.000 -0.461 0.000 1.076 339 I HN 0.313 nan 8.210 nan 0.000 0.432 340 G N 0.231 108.845 108.800 -0.311 0.000 2.511 340 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 340 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 340 G C 1.505 176.335 174.900 -0.117 0.000 1.133 340 G CA 0.751 45.742 45.100 -0.182 0.000 0.792 340 G HN 0.544 nan 8.290 nan 0.000 0.539 341 S N -0.470 115.130 115.700 -0.165 0.000 2.631 341 S HA 0.278 4.748 4.470 -0.000 0.000 0.217 341 S C 0.619 175.095 174.600 -0.207 0.000 0.958 341 S CA -0.163 57.987 58.200 -0.084 0.000 0.920 341 S CB 0.202 63.407 63.200 0.009 0.000 0.776 341 S HN 0.210 nan 8.310 nan 0.000 0.517 342 Q N 1.761 121.294 119.800 -0.445 0.000 2.351 342 Q HA 0.555 4.895 4.340 -0.000 0.000 0.273 342 Q C -2.610 173.221 176.000 -0.282 0.000 1.077 342 Q CA -2.316 53.161 55.803 -0.543 0.000 0.843 342 Q CB 1.354 29.142 28.738 -1.583 0.000 1.367 342 Q HN 0.176 nan 8.270 nan 0.000 0.449 343 P HA 0.053 nan 4.420 nan 0.000 0.288 343 P C 0.072 177.412 177.300 0.065 0.000 1.291 343 P CA -0.214 62.913 63.100 0.044 0.000 0.766 343 P CB 0.409 32.165 31.700 0.094 0.000 1.242 344 V N -3.384 116.552 119.914 0.036 0.000 2.615 344 V HA 0.450 4.570 4.120 -0.000 0.000 0.308 344 V C 0.034 176.152 176.094 0.040 0.000 1.257 344 V CA -0.215 62.096 62.300 0.019 0.000 1.454 344 V CB -1.093 30.715 31.823 -0.026 0.000 1.537 344 V HN 0.322 nan 8.190 nan 0.000 0.566 345 E N 0.073 120.316 120.200 0.072 0.000 2.336 345 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 345 E C -0.830 175.753 176.600 -0.028 0.000 0.906 345 E CA -1.098 55.310 56.400 0.014 0.000 0.781 345 E CB 1.938 31.622 29.700 -0.028 0.000 1.261 345 E HN 0.659 nan 8.360 nan 0.000 0.436 346 H N 2.482 121.486 119.070 -0.110 0.000 2.948 346 H HA 0.017 4.573 4.556 -0.000 0.000 0.351 346 H C -1.437 173.719 175.328 -0.287 0.000 1.079 346 H CA -0.704 55.269 56.048 -0.125 0.000 1.407 346 H CB 0.911 30.620 29.762 -0.088 0.000 1.373 346 H HN 0.314 nan 8.280 nan 0.000 0.605 347 P HA -0.103 nan 4.420 nan 0.000 0.226 347 P C 1.383 178.492 177.300 -0.317 0.000 1.161 347 P CA 0.852 63.389 63.100 -0.938 0.000 0.804 347 P CB 0.209 31.547 31.700 -0.602 0.000 0.829 348 F N 0.796 120.592 119.950 -0.256 0.000 2.080 348 F HA -0.326 4.201 4.527 -0.000 0.000 0.289 348 F C 2.534 178.207 175.800 -0.212 0.000 1.101 348 F CA 0.911 58.748 58.000 -0.272 0.000 1.267 348 F CB -1.226 37.606 39.000 -0.279 0.000 0.943 348 F HN -0.195 nan 8.300 nan 0.000 0.508 349 I N -0.384 120.227 120.570 0.068 0.000 2.113 349 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 349 I C 2.402 178.524 176.117 0.008 0.000 1.064 349 I CA 1.577 62.887 61.300 0.016 0.000 1.320 349 I CB -0.483 37.538 38.000 0.034 0.000 1.028 349 I HN 0.167 nan 8.210 nan 0.000 0.406 350 I N 1.014 121.595 120.570 0.018 0.000 2.179 350 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 350 I C 2.296 178.424 176.117 0.020 0.000 1.088 350 I CA 1.660 62.977 61.300 0.029 0.000 1.357 350 I CB -0.228 37.807 38.000 0.057 0.000 1.051 350 I HN 0.090 nan 8.210 nan 0.000 0.409 351 I N 0.136 120.713 120.570 0.012 0.000 2.208 351 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 351 I C 2.541 178.673 176.117 0.026 0.000 1.097 351 I CA 1.398 62.727 61.300 0.049 0.000 1.363 351 I CB -1.363 36.696 38.000 0.097 0.000 1.051 351 I HN 0.372 nan 8.210 nan 0.000 0.413 352 G N 0.407 109.194 108.800 -0.022 0.000 2.511 352 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 352 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 352 G C 1.518 176.411 174.900 -0.011 0.000 1.218 352 G CA 0.742 45.812 45.100 -0.050 0.000 0.788 352 G HN 0.391 nan 8.290 nan 0.000 0.560 353 Q N -0.638 119.157 119.800 -0.009 0.000 2.112 353 Q HA -0.128 4.211 4.340 -0.000 0.000 0.206 353 Q C 2.789 178.805 176.000 0.027 0.000 0.987 353 Q CA 1.589 57.392 55.803 -0.000 0.000 0.858 353 Q CB -0.237 28.500 28.738 -0.002 0.000 0.905 353 Q HN 0.357 nan 8.270 nan 0.000 0.420 354 M N 0.082 119.705 119.600 0.040 0.000 2.084 354 M HA -0.168 4.312 4.480 -0.000 0.000 0.259 354 M C 2.417 178.769 176.300 0.087 0.000 1.072 354 M CA 1.808 57.143 55.300 0.059 0.000 1.107 354 M CB -1.450 31.187 32.600 0.061 0.000 1.299 354 M HN 0.312 nan 8.290 nan 0.000 0.413 355 A N 0.639 123.516 122.820 0.094 0.000 1.896 355 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 355 A C 2.469 180.163 177.584 0.183 0.000 1.206 355 A CA 3.030 55.144 52.037 0.128 0.000 0.647 355 A CB -1.197 17.871 19.000 0.113 0.000 0.828 355 A HN 0.595 nan 8.150 nan 0.000 0.455 356 S N -0.460 115.336 115.700 0.160 0.000 2.356 356 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 356 S C 1.840 176.618 174.600 0.296 0.000 1.032 356 S CA 1.430 59.777 58.200 0.245 0.000 1.005 356 S CB -0.595 62.674 63.200 0.115 0.000 0.867 356 S HN 0.431 nan 8.310 nan 0.000 0.449 357 L N 2.413 123.723 121.223 0.145 0.000 2.043 357 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 357 L C 2.522 179.500 176.870 0.180 0.000 1.075 357 L CA 2.084 56.992 54.840 0.114 0.000 0.752 357 L CB -0.847 41.246 42.059 0.057 0.000 0.891 357 L HN 0.479 nan 8.230 nan 0.000 0.432 358 S N -2.287 113.520 115.700 0.178 0.000 2.436 358 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 358 S C 2.081 176.793 174.600 0.187 0.000 1.014 358 S CA 0.744 59.032 58.200 0.146 0.000 0.950 358 S CB -1.039 62.225 63.200 0.107 0.000 0.784 358 S HN 0.551 nan 8.310 nan 0.000 0.504 359 Y N 1.972 122.375 120.300 0.172 0.000 2.070 359 Y HA -0.116 4.434 4.550 -0.000 0.000 0.280 359 Y C 1.765 177.745 175.900 0.134 0.000 1.148 359 Y CA 1.686 59.873 58.100 0.144 0.000 1.125 359 Y CB -0.781 37.796 38.460 0.196 0.000 0.975 359 Y HN 0.231 nan 8.280 nan 0.000 0.492 360 F N 0.200 120.192 119.950 0.071 0.000 2.102 360 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 360 F C 2.552 178.316 175.800 -0.059 0.000 1.105 360 F CA 1.968 59.951 58.000 -0.028 0.000 1.239 360 F CB -1.392 37.667 39.000 0.098 0.000 0.991 360 F HN -0.028 nan 8.300 nan 0.000 0.474 361 T N 0.901 115.566 114.554 0.186 0.000 2.685 361 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 361 T C 2.181 176.884 174.700 0.004 0.000 1.034 361 T CA 1.787 63.937 62.100 0.083 0.000 1.149 361 T CB -0.620 68.289 68.868 0.068 0.000 0.860 361 T HN 0.175 nan 8.240 nan 0.000 0.449 362 I N 0.530 121.069 120.570 -0.051 0.000 2.090 362 I HA -0.140 4.029 4.170 -0.000 0.000 0.236 362 I C 2.272 178.380 176.117 -0.014 0.000 1.064 362 I CA 1.399 62.625 61.300 -0.123 0.000 1.324 362 I CB -0.309 37.581 38.000 -0.182 0.000 1.044 362 I HN 0.194 nan 8.210 nan 0.000 0.399 363 L N 0.003 121.200 121.223 -0.044 0.000 2.265 363 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 363 L C 2.246 179.110 176.870 -0.010 0.000 1.117 363 L CA 0.999 55.830 54.840 -0.015 0.000 0.782 363 L CB -0.366 41.522 42.059 -0.284 0.000 0.914 363 L HN 0.337 nan 8.230 nan 0.000 0.441 364 L N -1.383 119.840 121.223 0.001 0.000 2.286 364 L HA 0.043 4.383 4.340 -0.000 0.000 0.203 364 L C 2.045 178.944 176.870 0.047 0.000 1.068 364 L CA 0.723 55.586 54.840 0.038 0.000 0.811 364 L CB 0.175 42.279 42.059 0.076 0.000 0.989 364 L HN 0.154 nan 8.230 nan 0.000 0.467 365 I N -1.779 118.813 120.570 0.037 0.000 3.366 365 I HA -0.065 4.105 4.170 -0.000 0.000 0.267 365 I C 2.026 178.150 176.117 0.012 0.000 1.149 365 I CA -0.076 61.242 61.300 0.029 0.000 1.436 365 I CB 0.219 38.233 38.000 0.024 0.000 1.379 365 I HN 0.001 nan 8.210 nan 0.000 0.460 366 L N 0.874 122.079 121.223 -0.031 0.000 1.932 366 L HA -0.219 4.121 4.340 -0.000 0.000 0.217 366 L C 2.615 179.449 176.870 -0.059 0.000 1.077 366 L CA 2.300 57.085 54.840 -0.091 0.000 0.765 366 L CB -1.419 40.515 42.059 -0.207 0.000 0.888 366 L HN 0.193 nan 8.230 nan 0.000 0.433 367 F N 0.716 120.632 119.950 -0.056 0.000 2.063 367 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 367 F C 0.085 175.853 175.800 -0.054 0.000 1.099 367 F CA 2.294 60.251 58.000 -0.071 0.000 1.220 367 F CB -1.580 37.352 39.000 -0.114 0.000 0.972 367 F HN 0.270 nan 8.300 nan 0.000 0.487 368 P HA -0.074 nan 4.420 nan 0.000 0.218 368 P C 1.400 178.748 177.300 0.080 0.000 1.152 368 P CA 1.737 64.900 63.100 0.105 0.000 0.826 368 P CB -0.176 31.570 31.700 0.077 0.000 0.790 369 T N 1.004 115.592 114.554 0.058 0.000 2.732 369 T HA -0.041 4.309 4.350 -0.000 0.000 0.261 369 T C 1.879 176.600 174.700 0.036 0.000 1.040 369 T CA 0.967 63.090 62.100 0.038 0.000 1.145 369 T CB -0.591 68.289 68.868 0.020 0.000 0.866 369 T HN -0.072 nan 8.240 nan 0.000 0.427 370 I N 1.817 122.401 120.570 0.022 0.000 2.530 370 I HA -0.090 4.080 4.170 -0.000 0.000 0.257 370 I C 2.654 178.799 176.117 0.047 0.000 1.179 370 I CA 0.942 62.252 61.300 0.017 0.000 1.440 370 I CB -1.903 36.084 38.000 -0.021 0.000 1.087 370 I HN 0.293 nan 8.210 nan 0.000 0.440 371 G N 0.488 109.332 108.800 0.074 0.000 2.434 371 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 371 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 371 G C 1.658 176.603 174.900 0.075 0.000 1.202 371 G CA 1.258 46.409 45.100 0.084 0.000 0.788 371 G HN 0.307 nan 8.290 nan 0.000 0.539 372 T N 1.395 115.990 114.554 0.068 0.000 2.580 372 T HA -0.206 4.144 4.350 -0.000 0.000 0.265 372 T C 2.271 177.004 174.700 0.055 0.000 1.063 372 T CA 1.494 63.629 62.100 0.059 0.000 1.170 372 T CB -0.483 68.414 68.868 0.048 0.000 0.863 372 T HN 0.138 nan 8.240 nan 0.000 0.418 373 L N 1.278 122.528 121.223 0.045 0.000 2.051 373 L HA -0.150 4.190 4.340 -0.000 0.000 0.214 373 L C 2.323 179.220 176.870 0.045 0.000 1.076 373 L CA 2.029 56.892 54.840 0.038 0.000 0.758 373 L CB -0.716 41.360 42.059 0.028 0.000 0.890 373 L HN 0.319 nan 8.230 nan 0.000 0.433 374 E N -0.610 119.620 120.200 0.051 0.000 2.023 374 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 374 E C 2.020 178.666 176.600 0.077 0.000 1.003 374 E CA 1.461 57.896 56.400 0.058 0.000 0.809 374 E CB -0.122 29.614 29.700 0.060 0.000 0.755 374 E HN 0.566 nan 8.360 nan 0.000 0.449 375 N N 0.692 119.447 118.700 0.092 0.000 2.069 375 N HA -0.225 4.515 4.740 -0.000 0.000 0.196 375 N C 1.568 177.157 175.510 0.133 0.000 1.024 375 N CA 1.441 54.570 53.050 0.131 0.000 0.869 375 N CB -0.215 38.338 38.487 0.110 0.000 1.035 375 N HN 0.195 nan 8.380 nan 0.000 0.434 376 K N 0.206 120.657 120.400 0.085 0.000 2.283 376 K HA 0.049 4.369 4.320 -0.000 0.000 0.202 376 K C 1.959 178.581 176.600 0.036 0.000 1.048 376 K CA 0.693 57.017 56.287 0.061 0.000 0.948 376 K CB -0.051 32.475 32.500 0.044 0.000 0.742 376 K HN 0.223 nan 8.250 nan 0.000 0.458 377 M N 0.293 119.915 119.600 0.037 0.000 2.492 377 M HA -0.053 4.427 4.480 -0.000 0.000 0.262 377 M C 1.536 177.835 176.300 -0.002 0.000 1.090 377 M CA 1.077 56.387 55.300 0.017 0.000 1.110 377 M CB 0.103 32.717 32.600 0.022 0.000 1.407 377 M HN 0.088 nan 8.290 nan 0.000 0.470 378 L N -0.397 120.834 121.223 0.013 0.000 2.492 378 L HA 0.029 4.369 4.340 -0.000 0.000 0.223 378 L C 0.534 177.300 176.870 -0.175 0.000 1.132 378 L CA 0.059 54.869 54.840 -0.050 0.000 0.850 378 L CB -0.288 41.810 42.059 0.065 0.000 0.966 378 L HN 0.434 nan 8.230 nan 0.000 0.454 379 N N -1.533 117.116 118.700 -0.085 0.000 2.861 379 N HA -0.243 4.497 4.740 -0.000 0.000 0.247 379 N C -0.439 175.007 175.510 -0.106 0.000 1.117 379 N CA 0.412 53.405 53.050 -0.096 0.000 0.703 379 N CB -1.501 36.907 38.487 -0.132 0.000 1.052 379 N HN 0.337 nan 8.380 nan 0.000 0.555 380 Y N 0.000 120.303 120.300 0.005 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 380 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758