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 2w99_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATSRYEPVAE IGVGAYGTVY KARDPHSGHF VALKSVRVPN GEEXXXGLPI DATA SEQUENCE STVREVALLR RLEAFEHPNV VRLMDVCATS RTDREIKVTL VFEHVDQDLR DATA SEQUENCE TYLDKAPPPG LPAETIKDLM RQFLRGLDFL HANCIVHRDL KPENILVTSG DATA SEQUENCE GTVKLADFGL ARIYSYQMAL APVVVTLWYR APEVLLQSTY ATPVDMWSVG DATA SEQUENCE CIFAEMFRRK PLFCGNSEAD QLGKIFDLIG LPPEDDWPRD VSLPRGAFPP DATA SEQUENCE RGPRPVQSVV PEMEESGAQL LLEMLTFNPH KRISAFRALQ HSYL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.615 177.584 0.052 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 T N 0.001 114.583 114.554 0.047 0.000 2.943 3 T HA 0.803 5.156 4.350 0.005 0.000 0.284 3 T C -0.337 174.403 174.700 0.068 0.000 1.015 3 T CA 0.183 62.310 62.100 0.046 0.000 1.042 3 T CB 0.801 69.682 68.868 0.021 0.000 1.055 3 T HN 1.331 nan 8.240 nan 0.000 0.500 4 S N 0.865 116.612 115.700 0.079 0.000 2.537 4 S HA 0.296 4.768 4.470 0.005 0.000 0.271 4 S C -0.283 174.315 174.600 -0.002 0.000 1.148 4 S CA -1.018 57.234 58.200 0.088 0.000 0.868 4 S CB 1.443 64.803 63.200 0.267 0.000 1.115 4 S HN 0.847 nan 8.310 nan 0.000 0.461 5 R N 1.081 121.471 120.500 -0.182 0.000 5.010 5 R HA 0.127 4.470 4.340 0.005 0.000 0.175 5 R C -1.197 174.794 176.300 -0.515 0.000 2.216 5 R CA 0.624 56.530 56.100 -0.324 0.000 1.778 5 R CB -1.050 29.007 30.300 -0.405 0.000 1.310 5 R HN 0.420 nan 8.270 nan 0.000 0.814 6 Y N -0.256 120.071 120.300 0.046 0.000 2.504 6 Y HA 0.303 4.855 4.550 0.004 0.000 0.344 6 Y C -0.255 175.683 175.900 0.065 0.000 1.023 6 Y CA -1.448 56.694 58.100 0.071 0.000 1.020 6 Y CB 1.999 40.518 38.460 0.099 0.000 1.282 6 Y HN 0.121 nan 8.280 nan 0.000 0.454 7 E N 4.697 125.036 120.200 0.232 0.000 2.092 7 E HA 0.330 4.682 4.350 0.005 0.000 0.271 7 E C -2.667 174.021 176.600 0.147 0.000 0.919 7 E CA -2.134 54.353 56.400 0.145 0.000 0.760 7 E CB 1.533 31.293 29.700 0.100 0.000 1.106 7 E HN 0.269 nan 8.360 nan 0.000 0.408 8 P HA 0.112 nan 4.420 nan 0.000 0.274 8 P C 0.220 177.575 177.300 0.092 0.000 1.256 8 P CA -0.209 62.960 63.100 0.115 0.000 0.795 8 P CB 1.265 32.997 31.700 0.054 0.000 1.038 9 V N -2.479 117.491 119.914 0.093 0.000 6.955 9 V HA 0.764 4.887 4.120 0.005 0.000 0.256 9 V C 0.677 176.806 176.094 0.057 0.000 1.615 9 V CA -0.086 62.258 62.300 0.074 0.000 0.750 9 V CB -0.270 31.612 31.823 0.099 0.000 1.819 9 V HN 0.614 nan 8.190 nan 0.000 0.345 10 A N 0.396 123.241 122.820 0.042 0.000 2.557 10 A HA 0.258 4.581 4.320 0.005 0.000 0.257 10 A C 0.322 177.941 177.584 0.057 0.000 1.148 10 A CA 1.098 53.154 52.037 0.032 0.000 0.850 10 A CB -0.657 18.347 19.000 0.006 0.000 1.089 10 A HN 0.879 nan 8.150 nan 0.000 0.525 11 E N -0.523 119.710 120.200 0.055 0.000 3.117 11 E HA 0.206 4.559 4.350 0.005 0.000 0.262 11 E C 0.181 176.813 176.600 0.053 0.000 1.202 11 E CA -0.181 56.272 56.400 0.088 0.000 0.853 11 E CB 0.754 30.514 29.700 0.099 0.000 1.426 11 E HN 0.593 nan 8.360 nan 0.000 0.387 12 I N 0.946 121.537 120.570 0.035 0.000 3.102 12 I HA -0.081 4.092 4.170 0.005 0.000 0.278 12 I C 0.389 176.513 176.117 0.011 0.000 1.316 12 I CA 1.042 62.356 61.300 0.024 0.000 1.425 12 I CB 0.174 38.201 38.000 0.045 0.000 1.073 12 I HN 0.421 nan 8.210 nan 0.000 0.503 13 G N -0.186 108.623 108.800 0.014 0.000 2.429 13 G HA2 0.410 4.372 3.960 0.005 0.000 0.300 13 G HA3 0.410 4.372 3.960 0.005 0.000 0.300 13 G C -1.474 173.430 174.900 0.007 0.000 1.598 13 G CA -0.094 45.007 45.100 0.001 0.000 0.863 13 G HN 0.248 nan 8.290 nan 0.000 0.614 14 V N -0.777 119.137 119.914 -0.000 0.000 2.604 14 V HA 1.075 5.198 4.120 0.005 0.000 0.305 14 V C 0.399 176.469 176.094 -0.039 0.000 1.043 14 V CA 0.096 62.394 62.300 -0.003 0.000 0.888 14 V CB 1.282 33.114 31.823 0.014 0.000 0.995 14 V HN 2.467 nan 8.190 nan 0.000 0.429 15 G N 1.496 110.259 108.800 -0.063 0.000 2.328 15 G HA2 0.632 4.594 3.960 0.005 0.000 0.295 15 G HA3 0.632 4.594 3.960 0.005 0.000 0.295 15 G C 0.423 175.208 174.900 -0.192 0.000 1.413 15 G CA -0.132 44.893 45.100 -0.125 0.000 0.817 15 G HN 1.714 nan 8.290 nan 0.000 0.546 16 A N -0.567 122.071 122.820 -0.302 0.000 1.925 16 A HA -0.280 4.043 4.320 0.005 0.000 0.244 16 A C 1.627 178.934 177.584 -0.462 0.000 1.963 16 A CA 2.789 54.558 52.037 -0.447 0.000 0.753 16 A CB -1.374 17.205 19.000 -0.702 0.000 0.842 16 A HN 1.150 nan 8.150 nan 0.000 0.530 17 Y N 0.292 120.408 120.300 -0.306 0.000 2.547 17 Y HA 0.390 4.942 4.550 0.005 0.000 0.325 17 Y C 1.723 177.520 175.900 -0.172 0.000 1.165 17 Y CA -0.106 57.697 58.100 -0.496 0.000 1.300 17 Y CB -0.702 37.395 38.460 -0.605 0.000 1.126 17 Y HN 0.810 nan 8.280 nan 0.000 0.513 18 G N 0.254 109.060 108.800 0.010 0.000 2.598 18 G HA2 -0.273 3.690 3.960 0.005 0.000 0.244 18 G HA3 -0.273 3.690 3.960 0.005 0.000 0.244 18 G C -0.294 174.636 174.900 0.050 0.000 1.302 18 G CA -0.479 44.661 45.100 0.066 0.000 0.903 18 G HN 0.170 nan 8.290 nan 0.000 0.575 19 T N 0.834 115.445 114.554 0.096 0.000 2.870 19 T HA 0.431 4.784 4.350 0.005 0.000 0.300 19 T C 0.960 175.655 174.700 -0.009 0.000 0.989 19 T CA 0.541 62.705 62.100 0.107 0.000 1.139 19 T CB 1.124 70.136 68.868 0.240 0.000 0.920 19 T HN 1.816 nan 8.240 nan 0.000 0.537 20 V N 2.929 122.814 119.914 -0.049 0.000 2.205 20 V HA 0.430 4.553 4.120 0.005 0.000 0.263 20 V C -0.107 175.904 176.094 -0.137 0.000 1.138 20 V CA -1.219 60.974 62.300 -0.179 0.000 1.059 20 V CB -1.652 30.105 31.823 -0.110 0.000 1.232 20 V HN 0.732 nan 8.190 nan 0.000 0.469 21 Y N 0.975 121.291 120.300 0.025 0.000 2.223 21 Y HA 0.582 5.135 4.550 0.005 0.000 0.352 21 Y C 0.508 176.391 175.900 -0.028 0.000 1.293 21 Y CA -0.752 57.351 58.100 0.006 0.000 1.601 21 Y CB 0.414 38.886 38.460 0.021 0.000 1.407 21 Y HN 0.530 nan 8.280 nan 0.000 0.639 22 K N 0.666 121.147 120.400 0.137 0.000 2.482 22 K HA 0.797 5.120 4.320 0.005 0.000 0.251 22 K C -1.735 174.895 176.600 0.050 0.000 0.936 22 K CA -0.699 55.560 56.287 -0.047 0.000 0.791 22 K CB 1.741 34.088 32.500 -0.256 0.000 1.213 22 K HN 1.010 nan 8.250 nan 0.000 0.428 23 A N 3.029 125.886 122.820 0.061 0.000 2.530 23 A HA 0.727 5.050 4.320 0.005 0.000 0.288 23 A C -1.313 176.396 177.584 0.208 0.000 1.172 23 A CA -1.082 51.045 52.037 0.151 0.000 0.733 23 A CB 1.225 20.329 19.000 0.173 0.000 1.320 23 A HN 0.930 nan 8.150 nan 0.000 0.419 24 R N 0.174 120.799 120.500 0.208 0.000 2.720 24 R HA 0.631 4.973 4.340 0.005 0.000 0.272 24 R C -1.393 175.064 176.300 0.262 0.000 0.991 24 R CA -0.581 55.614 56.100 0.158 0.000 1.010 24 R CB 1.222 31.547 30.300 0.041 0.000 1.141 24 R HN 0.453 nan 8.270 nan 0.000 0.494 25 D N 2.135 122.688 120.400 0.255 0.000 2.456 25 D HA 0.217 4.860 4.640 0.005 0.000 0.219 25 D C -1.750 174.681 176.300 0.219 0.000 1.126 25 D CA -2.578 51.639 54.000 0.362 0.000 0.890 25 D CB 1.585 42.608 40.800 0.372 0.000 1.025 25 D HN 0.294 nan 8.370 nan 0.000 0.511 26 P HA -0.195 nan 4.420 nan 0.000 0.214 26 P C 1.106 178.497 177.300 0.150 0.000 1.169 26 P CA 1.490 64.662 63.100 0.119 0.000 0.908 26 P CB -0.072 31.671 31.700 0.072 0.000 0.791 27 H N -1.832 117.241 119.070 0.006 0.000 2.533 27 H HA 0.278 4.837 4.556 0.005 0.000 0.271 27 H C 1.207 176.548 175.328 0.023 0.000 1.000 27 H CA 1.044 57.094 56.048 0.004 0.000 1.149 27 H CB -0.277 29.475 29.762 -0.017 0.000 1.375 27 H HN 0.073 nan 8.280 nan 0.000 0.582 28 S N -0.324 115.334 115.700 -0.070 0.000 2.613 28 S HA 0.243 4.716 4.470 0.005 0.000 0.235 28 S C 1.342 175.988 174.600 0.077 0.000 1.073 28 S CA 0.590 58.732 58.200 -0.096 0.000 0.899 28 S CB -0.333 62.831 63.200 -0.059 0.000 0.818 28 S HN 0.743 nan 8.310 nan 0.000 0.484 29 G N 2.351 111.205 108.800 0.091 0.000 2.324 29 G HA2 -0.153 3.810 3.960 0.005 0.000 0.292 29 G HA3 -0.153 3.810 3.960 0.005 0.000 0.292 29 G C -0.208 174.704 174.900 0.019 0.000 1.079 29 G CA 0.455 45.576 45.100 0.036 0.000 1.026 29 G HN 0.686 nan 8.290 nan 0.000 0.506 30 H N -1.814 117.200 119.070 -0.094 0.000 2.941 30 H HA 0.560 5.118 4.556 0.004 0.000 0.344 30 H C -0.302 174.951 175.328 -0.126 0.000 1.235 30 H CA -0.854 55.126 56.048 -0.113 0.000 1.149 30 H CB 1.567 31.340 29.762 0.018 0.000 1.885 30 H HN 0.098 nan 8.280 nan 0.000 0.558 31 F N 0.848 120.920 119.950 0.204 0.000 2.385 31 F HA 0.356 4.885 4.527 0.005 0.000 0.336 31 F C 0.129 176.020 175.800 0.152 0.000 1.100 31 F CA -0.466 57.626 58.000 0.153 0.000 1.116 31 F CB 1.271 40.414 39.000 0.238 0.000 1.166 31 F HN -0.044 nan 8.300 nan 0.000 0.511 32 V N 2.120 122.181 119.914 0.245 0.000 2.760 32 V HA 0.551 4.673 4.120 0.005 0.000 0.309 32 V C -0.692 175.396 176.094 -0.010 0.000 1.077 32 V CA -1.004 61.351 62.300 0.091 0.000 0.910 32 V CB 2.029 33.782 31.823 -0.117 0.000 1.008 32 V HN 0.818 nan 8.190 nan 0.000 0.424 33 A N 5.952 128.816 122.820 0.074 0.000 2.910 33 A HA 0.580 4.903 4.320 0.005 0.000 0.316 33 A C -0.100 177.502 177.584 0.029 0.000 1.493 33 A CA -0.323 51.736 52.037 0.037 0.000 1.150 33 A CB -0.447 18.633 19.000 0.133 0.000 1.159 33 A HN 0.797 nan 8.150 nan 0.000 0.526 34 L N 2.506 123.688 121.223 -0.068 0.000 2.623 34 L HA 0.080 4.423 4.340 0.005 0.000 0.281 34 L C 0.892 177.511 176.870 -0.419 0.000 1.150 34 L CA 0.261 55.028 54.840 -0.121 0.000 0.965 34 L CB -0.257 41.848 42.059 0.077 0.000 1.303 34 L HN 0.671 nan 8.230 nan 0.000 0.467 35 K N 1.654 121.985 120.400 -0.114 0.000 2.520 35 K HA 0.605 4.927 4.320 0.005 0.000 0.256 35 K C -0.084 176.508 176.600 -0.013 0.000 1.033 35 K CA -0.462 55.755 56.287 -0.117 0.000 1.007 35 K CB 1.382 33.938 32.500 0.092 0.000 1.330 35 K HN 0.460 nan 8.250 nan 0.000 0.507 36 S N -0.805 114.974 115.700 0.131 0.000 2.615 36 S HA 0.537 5.010 4.470 0.005 0.000 0.268 36 S C -2.162 172.595 174.600 0.262 0.000 1.146 36 S CA -0.703 57.606 58.200 0.182 0.000 0.818 36 S CB 1.502 64.823 63.200 0.201 0.000 1.111 36 S HN 0.364 nan 8.310 nan 0.000 0.465 37 V N 2.235 122.226 119.914 0.129 0.000 3.167 37 V HA 0.670 4.793 4.120 0.005 0.000 0.293 37 V C -1.998 174.110 176.094 0.024 0.000 1.379 37 V CA -0.710 61.612 62.300 0.036 0.000 1.019 37 V CB 2.208 33.735 31.823 -0.492 0.000 1.115 37 V HN 0.956 nan 8.190 nan 0.000 0.442 38 R N 3.211 123.759 120.500 0.080 0.000 2.393 38 R HA 0.778 5.121 4.340 0.005 0.000 0.310 38 R C -0.773 175.516 176.300 -0.019 0.000 0.968 38 R CA -0.363 55.789 56.100 0.086 0.000 0.867 38 R CB 1.601 32.031 30.300 0.217 0.000 1.124 38 R HN 0.896 nan 8.270 nan 0.000 0.450 39 V N -0.632 119.153 119.914 -0.216 0.000 3.040 39 V HA 0.684 4.806 4.120 0.005 0.000 0.312 39 V C -2.594 173.163 176.094 -0.561 0.000 1.115 39 V CA -2.815 59.180 62.300 -0.508 0.000 0.998 39 V CB 2.507 34.149 31.823 -0.301 0.000 1.042 39 V HN 0.551 nan 8.190 nan 0.000 0.433 40 P HA 0.199 nan 4.420 nan 0.000 0.280 40 P C -0.671 176.510 177.300 -0.198 0.000 1.244 40 P CA -0.011 62.845 63.100 -0.407 0.000 0.784 40 P CB 0.503 31.991 31.700 -0.354 0.000 0.913 41 N N 2.356 120.990 118.700 -0.110 0.000 2.807 41 N HA 0.121 4.864 4.740 0.005 0.000 0.259 41 N C 0.785 176.267 175.510 -0.047 0.000 1.149 41 N CA -0.409 52.599 53.050 -0.069 0.000 1.042 41 N CB 0.013 38.475 38.487 -0.042 0.000 1.367 41 N HN 0.433 nan 8.380 nan 0.000 0.516 42 G N 1.320 110.088 108.800 -0.052 0.000 2.661 42 G HA2 -0.157 3.806 3.960 0.005 0.000 0.272 42 G HA3 -0.157 3.806 3.960 0.005 0.000 0.272 42 G C 0.491 175.377 174.900 -0.023 0.000 1.296 42 G CA -0.231 44.849 45.100 -0.033 0.000 0.998 42 G HN 0.683 nan 8.290 nan 0.000 0.553 43 E N -1.201 118.990 120.200 -0.016 0.000 2.435 43 E HA 0.076 4.429 4.350 0.005 0.000 0.195 43 E C 0.727 177.318 176.600 -0.015 0.000 1.029 43 E CA 0.167 56.560 56.400 -0.012 0.000 0.865 43 E CB 0.216 29.911 29.700 -0.007 0.000 0.833 43 E HN 0.421 nan 8.360 nan 0.000 0.510 49 L N 2.447 123.642 121.223 -0.047 0.000 2.601 49 L HA 0.188 4.531 4.340 0.005 0.000 0.277 49 L C -1.863 174.970 176.870 -0.062 0.000 1.219 49 L CA -0.898 53.907 54.840 -0.059 0.000 0.915 49 L CB 0.241 42.269 42.059 -0.053 0.000 1.160 49 L HN 0.183 nan 8.230 nan 0.000 0.494 50 P HA -0.090 nan 4.420 nan 0.000 0.258 50 P C 0.883 178.148 177.300 -0.058 0.000 1.172 50 P CA -0.096 62.960 63.100 -0.074 0.000 0.762 50 P CB 0.265 31.905 31.700 -0.101 0.000 0.764 51 I N 2.012 122.555 120.570 -0.044 0.000 2.300 51 I HA -0.242 3.931 4.170 0.005 0.000 0.252 51 I C 1.696 177.790 176.117 -0.040 0.000 1.119 51 I CA 1.805 63.082 61.300 -0.038 0.000 1.384 51 I CB -1.990 35.993 38.000 -0.029 0.000 1.062 51 I HN 0.257 nan 8.210 nan 0.000 0.426 52 S N -0.503 115.174 115.700 -0.039 0.000 2.496 52 S HA -0.022 4.451 4.470 0.005 0.000 0.224 52 S C 1.920 176.493 174.600 -0.045 0.000 0.996 52 S CA 0.893 59.073 58.200 -0.034 0.000 0.927 52 S CB -0.181 63.008 63.200 -0.019 0.000 0.774 52 S HN 0.465 nan 8.310 nan 0.000 0.524 53 T N 2.496 117.014 114.554 -0.060 0.000 2.852 53 T HA -0.017 4.336 4.350 0.005 0.000 0.256 53 T C 2.293 176.950 174.700 -0.072 0.000 1.038 53 T CA 1.226 63.280 62.100 -0.077 0.000 1.141 53 T CB -0.449 68.359 68.868 -0.100 0.000 0.869 53 T HN 0.386 nan 8.240 nan 0.000 0.439 54 V N 1.831 121.707 119.914 -0.063 0.000 2.332 54 V HA -0.210 3.913 4.120 0.005 0.000 0.248 54 V C 2.285 178.345 176.094 -0.056 0.000 1.055 54 V CA 1.588 63.854 62.300 -0.057 0.000 1.038 54 V CB -0.716 31.078 31.823 -0.048 0.000 0.651 54 V HN 0.353 nan 8.190 nan 0.000 0.450 55 R N -0.237 120.231 120.500 -0.053 0.000 2.075 55 R HA -0.053 4.289 4.340 0.005 0.000 0.232 55 R C 2.478 178.739 176.300 -0.064 0.000 1.126 55 R CA 1.573 57.641 56.100 -0.053 0.000 0.963 55 R CB -0.464 29.808 30.300 -0.047 0.000 0.858 55 R HN 0.567 nan 8.270 nan 0.000 0.435 56 E N 0.716 120.877 120.200 -0.065 0.000 2.028 56 E HA -0.123 4.230 4.350 0.005 0.000 0.191 56 E C 2.265 178.809 176.600 -0.092 0.000 0.988 56 E CA 1.004 57.360 56.400 -0.073 0.000 0.799 56 E CB -0.403 29.264 29.700 -0.055 0.000 0.755 56 E HN 0.071 nan 8.360 nan 0.000 0.447 57 V N 1.909 121.771 119.914 -0.087 0.000 2.287 57 V HA -0.288 3.834 4.120 0.005 0.000 0.248 57 V C 2.489 178.523 176.094 -0.099 0.000 1.053 57 V CA 1.912 64.154 62.300 -0.097 0.000 1.027 57 V CB -0.944 30.825 31.823 -0.089 0.000 0.646 57 V HN 0.271 nan 8.190 nan 0.000 0.447 58 A N -0.352 122.420 122.820 -0.081 0.000 1.917 58 A HA -0.216 4.107 4.320 0.005 0.000 0.219 58 A C 2.213 179.751 177.584 -0.077 0.000 1.182 58 A CA 2.061 54.058 52.037 -0.068 0.000 0.633 58 A CB -0.576 18.392 19.000 -0.054 0.000 0.819 58 A HN 0.523 nan 8.150 nan 0.000 0.448 59 L N -0.732 120.433 121.223 -0.096 0.000 2.093 59 L HA -0.150 4.193 4.340 0.005 0.000 0.208 59 L C 2.484 179.257 176.870 -0.162 0.000 1.085 59 L CA 0.898 55.667 54.840 -0.118 0.000 0.755 59 L CB -0.517 41.462 42.059 -0.134 0.000 0.904 59 L HN 0.387 nan 8.230 nan 0.000 0.435 60 L N -0.608 120.498 121.223 -0.195 0.000 2.191 60 L HA -0.167 4.176 4.340 0.005 0.000 0.212 60 L C 2.810 179.578 176.870 -0.171 0.000 1.103 60 L CA 0.872 55.552 54.840 -0.268 0.000 0.769 60 L CB -0.532 41.356 42.059 -0.285 0.000 0.908 60 L HN 0.312 nan 8.230 nan 0.000 0.438 61 R N 0.119 120.552 120.500 -0.112 0.000 2.119 61 R HA -0.050 4.293 4.340 0.005 0.000 0.222 61 R C 1.464 177.762 176.300 -0.003 0.000 1.088 61 R CA 0.291 56.358 56.100 -0.055 0.000 0.984 61 R CB -0.499 29.771 30.300 -0.050 0.000 0.884 61 R HN 0.255 nan 8.270 nan 0.000 0.447 62 R N 1.679 122.173 120.500 -0.010 0.000 4.113 62 R HA 0.049 4.392 4.340 0.005 0.000 0.179 62 R C 0.361 176.709 176.300 0.080 0.000 1.781 62 R CA 0.262 56.395 56.100 0.055 0.000 1.402 62 R CB -0.424 29.893 30.300 0.029 0.000 1.375 62 R HN 0.219 nan 8.270 nan 0.000 0.786 63 L N -0.621 120.694 121.223 0.153 0.000 2.126 63 L HA -0.019 4.324 4.340 0.005 0.000 0.236 63 L C 1.615 178.694 176.870 0.349 0.000 1.151 63 L CA -0.131 54.832 54.840 0.206 0.000 1.286 63 L CB -0.243 41.813 42.059 -0.006 0.000 2.572 63 L HN 0.328 nan 8.230 nan 0.000 0.535 64 E N 1.681 122.007 120.200 0.210 0.000 2.333 64 E HA -0.190 4.163 4.350 0.005 0.000 0.200 64 E C 1.327 178.041 176.600 0.190 0.000 1.010 64 E CA 1.224 57.735 56.400 0.184 0.000 0.841 64 E CB 0.201 29.966 29.700 0.107 0.000 0.757 64 E HN 0.465 nan 8.360 nan 0.000 0.508 65 A N -0.691 122.267 122.820 0.230 0.000 2.462 65 A HA 0.183 4.506 4.320 0.005 0.000 0.261 65 A C 0.593 178.225 177.584 0.080 0.000 1.323 65 A CA -0.329 51.782 52.037 0.124 0.000 0.913 65 A CB -0.104 18.928 19.000 0.053 0.000 1.028 65 A HN 0.243 nan 8.150 nan 0.000 0.511 66 F N -0.310 119.697 119.950 0.095 0.000 2.712 66 F HA 0.171 4.701 4.527 0.005 0.000 0.297 66 F C 0.765 176.558 175.800 -0.013 0.000 1.114 66 F CA 0.420 58.456 58.000 0.060 0.000 1.305 66 F CB 0.130 39.237 39.000 0.179 0.000 1.086 66 F HN 0.402 nan 8.300 nan 0.000 0.599 67 E N -0.037 120.296 120.200 0.222 0.000 2.539 67 E HA -0.298 4.055 4.350 0.005 0.000 0.253 67 E C -0.050 176.604 176.600 0.090 0.000 1.145 67 E CA 0.228 56.705 56.400 0.128 0.000 0.738 67 E CB -2.132 27.602 29.700 0.056 0.000 1.308 67 E HN 0.337 nan 8.360 nan 0.000 0.409 68 H N 0.381 119.434 119.070 -0.028 0.000 3.001 68 H HA 0.021 4.580 4.556 0.005 0.000 0.334 68 H C -1.430 173.876 175.328 -0.036 0.000 1.034 68 H CA -1.196 54.745 56.048 -0.179 0.000 1.420 68 H CB 0.968 30.389 29.762 -0.569 0.000 1.405 68 H HN -0.068 nan 8.280 nan 0.000 0.593 69 P HA -0.110 nan 4.420 nan 0.000 0.213 69 P C 0.307 177.723 177.300 0.192 0.000 1.170 69 P CA 1.353 64.571 63.100 0.197 0.000 0.893 69 P CB 0.158 31.931 31.700 0.121 0.000 0.784 70 N N 0.208 119.035 118.700 0.213 0.000 3.091 70 N HA 0.180 4.923 4.740 0.005 0.000 0.301 70 N C -0.875 174.638 175.510 0.006 0.000 1.325 70 N CA 0.059 53.150 53.050 0.069 0.000 1.143 70 N CB 0.022 38.544 38.487 0.058 0.000 1.450 70 N HN -0.025 nan 8.380 nan 0.000 0.542 71 V N -0.103 119.856 119.914 0.076 0.000 2.969 71 V HA 0.212 4.335 4.120 0.005 0.000 0.304 71 V C 0.258 176.456 176.094 0.173 0.000 1.192 71 V CA -1.233 61.148 62.300 0.135 0.000 0.962 71 V CB 1.936 33.933 31.823 0.289 0.000 1.045 71 V HN 0.184 nan 8.190 nan 0.000 0.428 72 V N 1.675 121.647 119.914 0.095 0.000 3.003 72 V HA 0.623 4.745 4.120 0.005 0.000 0.305 72 V C 0.057 176.393 176.094 0.403 0.000 1.078 72 V CA -0.635 61.757 62.300 0.154 0.000 1.083 72 V CB 0.651 32.475 31.823 0.001 0.000 1.039 72 V HN 0.878 nan 8.190 nan 0.000 0.481 73 R N 2.449 123.163 120.500 0.357 0.000 2.338 73 R HA 0.504 4.846 4.340 0.005 0.000 0.317 73 R C -0.564 175.882 176.300 0.244 0.000 0.968 73 R CA -0.726 55.559 56.100 0.308 0.000 0.849 73 R CB 1.728 32.144 30.300 0.193 0.000 1.128 73 R HN 0.802 nan 8.270 nan 0.000 0.448 74 L N 5.027 126.304 121.223 0.089 0.000 2.536 74 L HA 0.017 4.360 4.340 0.005 0.000 0.282 74 L C 0.991 177.762 176.870 -0.165 0.000 1.147 74 L CA 0.044 54.692 54.840 -0.320 0.000 0.936 74 L CB 0.363 42.215 42.059 -0.345 0.000 1.279 74 L HN 0.773 nan 8.230 nan 0.000 0.461 75 M N 1.752 121.268 119.600 -0.140 0.000 2.236 75 M HA 0.048 4.531 4.480 0.005 0.000 0.266 75 M C 0.340 176.627 176.300 -0.021 0.000 1.070 75 M CA 1.056 56.337 55.300 -0.031 0.000 1.137 75 M CB -0.386 32.225 32.600 0.017 0.000 1.378 75 M HN 0.563 nan 8.290 nan 0.000 0.426 76 D N -1.375 118.984 120.400 -0.069 0.000 2.639 76 D HA 0.529 5.172 4.640 0.005 0.000 0.271 76 D C -1.654 174.610 176.300 -0.060 0.000 1.254 76 D CA -0.316 53.681 54.000 -0.005 0.000 0.810 76 D CB 2.396 43.281 40.800 0.141 0.000 1.351 76 D HN -0.161 nan 8.370 nan 0.000 0.427 77 V N 0.211 120.116 119.914 -0.016 0.000 3.049 77 V HA 0.626 4.749 4.120 0.005 0.000 0.309 77 V C -0.941 175.164 176.094 0.018 0.000 1.148 77 V CA -0.809 61.475 62.300 -0.026 0.000 0.990 77 V CB 2.077 33.862 31.823 -0.064 0.000 1.039 77 V HN 0.798 nan 8.190 nan 0.000 0.430 78 C N 3.217 122.533 119.300 0.026 0.000 2.716 78 C HA 0.767 5.229 4.460 0.005 0.000 0.366 78 C C 0.246 175.250 174.990 0.024 0.000 1.073 78 C CA -0.246 58.793 59.018 0.035 0.000 1.260 78 C CB 0.342 28.125 27.740 0.072 0.000 1.755 78 C HN 1.235 nan 8.230 nan 0.000 0.475 79 A N 4.821 127.645 122.820 0.007 0.000 2.437 79 A HA 0.489 4.812 4.320 0.005 0.000 0.303 79 A C 1.148 178.738 177.584 0.010 0.000 1.324 79 A CA 0.603 52.640 52.037 -0.000 0.000 0.983 79 A CB 0.195 19.185 19.000 -0.017 0.000 1.142 79 A HN 1.200 nan 8.150 nan 0.000 0.541 80 T N 0.056 114.623 114.554 0.023 0.000 2.815 80 T HA 0.060 4.412 4.350 0.005 0.000 0.244 80 T C 1.177 175.888 174.700 0.019 0.000 1.040 80 T CA 1.136 63.253 62.100 0.028 0.000 1.176 80 T CB -0.446 68.451 68.868 0.048 0.000 0.880 80 T HN 0.644 nan 8.240 nan 0.000 0.414 81 S N 1.760 117.473 115.700 0.021 0.000 2.411 81 S HA 0.403 4.876 4.470 0.005 0.000 0.294 81 S C -0.132 174.472 174.600 0.007 0.000 1.115 81 S CA -0.900 57.310 58.200 0.017 0.000 1.071 81 S CB -0.028 63.187 63.200 0.026 0.000 0.967 81 S HN 0.492 nan 8.310 nan 0.000 0.488 82 R N 3.358 123.859 120.500 0.002 0.000 2.297 82 R HA 0.473 4.816 4.340 0.005 0.000 0.308 82 R C -1.042 175.259 176.300 0.001 0.000 1.029 82 R CA -0.072 56.025 56.100 -0.004 0.000 0.929 82 R CB 0.984 31.279 30.300 -0.007 0.000 1.046 82 R HN 0.616 nan 8.270 nan 0.000 0.461 83 T N 3.793 118.346 114.554 -0.000 0.000 3.767 83 T HA 0.050 4.403 4.350 0.005 0.000 0.360 83 T C -1.749 172.953 174.700 0.004 0.000 1.181 83 T CA -0.706 61.398 62.100 0.005 0.000 1.110 83 T CB 0.616 69.492 68.868 0.013 0.000 1.201 83 T HN 0.714 nan 8.240 nan 0.000 0.474 84 D N 3.495 123.896 120.400 0.002 0.000 7.932 84 D HA -0.190 4.453 4.640 0.005 0.000 0.126 84 D C 1.162 177.468 176.300 0.011 0.000 1.199 84 D CA 1.460 55.463 54.000 0.005 0.000 0.846 84 D CB -0.084 40.721 40.800 0.009 0.000 1.666 84 D HN 0.831 nan 8.370 nan 0.000 0.958 85 R N 0.106 120.608 120.500 0.004 0.000 3.728 85 R HA -0.212 4.131 4.340 0.005 0.000 0.478 85 R C -0.674 175.632 176.300 0.010 0.000 0.932 85 R CA 1.478 57.586 56.100 0.014 0.000 1.317 85 R CB -0.782 29.543 30.300 0.041 0.000 1.987 85 R HN 0.630 nan 8.270 nan 0.000 0.509 86 E N -0.047 120.149 120.200 -0.008 0.000 2.397 86 E HA 0.297 4.650 4.350 0.005 0.000 0.293 86 E C -1.665 174.918 176.600 -0.028 0.000 0.930 86 E CA -0.364 56.023 56.400 -0.022 0.000 0.793 86 E CB 1.610 31.337 29.700 0.044 0.000 1.259 86 E HN 0.197 nan 8.360 nan 0.000 0.406 87 I N 1.889 122.424 120.570 -0.059 0.000 2.465 87 I HA 0.415 4.588 4.170 0.005 0.000 0.291 87 I C -1.256 174.841 176.117 -0.033 0.000 1.014 87 I CA -0.403 60.872 61.300 -0.041 0.000 1.093 87 I CB 1.385 39.352 38.000 -0.054 0.000 1.267 87 I HN 0.334 nan 8.210 nan 0.000 0.431 88 K N 6.518 126.917 120.400 -0.001 0.000 2.185 88 K HA 0.676 4.999 4.320 0.005 0.000 0.269 88 K C -1.748 174.861 176.600 0.016 0.000 0.987 88 K CA -0.639 55.659 56.287 0.019 0.000 0.865 88 K CB 1.303 33.835 32.500 0.053 0.000 1.090 88 K HN 0.598 nan 8.250 nan 0.000 0.450 89 V N 3.787 123.705 119.914 0.006 0.000 2.349 89 V HA 0.113 4.235 4.120 0.005 0.000 0.284 89 V C 0.053 176.167 176.094 0.033 0.000 1.014 89 V CA -0.880 61.420 62.300 0.000 0.000 0.826 89 V CB 1.179 32.974 31.823 -0.047 0.000 1.009 89 V HN 0.894 nan 8.190 nan 0.000 0.431 90 T N 6.760 121.355 114.554 0.069 0.000 2.779 90 T HA 0.408 4.761 4.350 0.005 0.000 0.296 90 T C -0.165 174.570 174.700 0.059 0.000 0.938 90 T CA -0.126 62.034 62.100 0.100 0.000 1.119 90 T CB -0.172 68.787 68.868 0.152 0.000 0.891 90 T HN 0.471 nan 8.240 nan 0.000 0.526 91 L N 6.632 127.897 121.223 0.070 0.000 2.302 91 L HA 0.363 4.706 4.340 0.005 0.000 0.285 91 L C 0.255 177.119 176.870 -0.010 0.000 1.090 91 L CA -1.023 53.815 54.840 -0.003 0.000 0.866 91 L CB 0.823 42.946 42.059 0.107 0.000 1.244 91 L HN 0.406 nan 8.230 nan 0.000 0.435 92 V N 3.512 123.362 119.914 -0.107 0.000 2.655 92 V HA 0.146 4.269 4.120 0.005 0.000 0.300 92 V C 0.027 175.988 176.094 -0.221 0.000 1.044 92 V CA 0.603 62.817 62.300 -0.142 0.000 1.095 92 V CB 0.640 32.331 31.823 -0.221 0.000 0.952 92 V HN 0.371 nan 8.190 nan 0.000 0.485 93 F N 1.071 120.989 119.950 -0.053 0.000 2.629 93 F HA 0.409 4.939 4.527 0.004 0.000 0.316 93 F C 0.360 176.190 175.800 0.051 0.000 1.081 93 F CA -0.874 57.139 58.000 0.021 0.000 0.954 93 F CB 1.648 40.663 39.000 0.026 0.000 1.337 93 F HN 0.455 nan 8.300 nan 0.000 0.474 94 E N 0.532 120.942 120.200 0.350 0.000 2.392 94 E HA -0.002 4.351 4.350 0.005 0.000 0.264 94 E C -1.402 175.362 176.600 0.272 0.000 1.024 94 E CA -0.050 56.507 56.400 0.262 0.000 0.903 94 E CB 0.502 30.334 29.700 0.221 0.000 0.963 94 E HN 0.525 nan 8.360 nan 0.000 0.432 95 H N 3.860 123.018 119.070 0.147 0.000 2.718 95 H HA 0.281 4.840 4.556 0.005 0.000 0.295 95 H C -0.932 174.435 175.328 0.064 0.000 1.051 95 H CA -0.595 55.511 56.048 0.096 0.000 1.260 95 H CB 0.283 30.120 29.762 0.125 0.000 1.403 95 H HN 0.221 nan 8.280 nan 0.000 0.488 96 V N 3.918 123.623 119.914 -0.348 0.000 3.237 96 V HA -0.072 4.051 4.120 0.005 0.000 0.305 96 V C 1.176 176.831 176.094 -0.731 0.000 1.096 96 V CA 0.591 62.661 62.300 -0.383 0.000 1.130 96 V CB 1.185 32.877 31.823 -0.219 0.000 1.048 96 V HN 0.878 nan 8.190 nan 0.000 0.484 97 D N 0.241 120.402 120.400 -0.399 0.000 2.262 97 D HA 0.066 4.709 4.640 0.005 0.000 0.212 97 D C 0.600 176.787 176.300 -0.189 0.000 0.964 97 D CA 0.796 54.607 54.000 -0.315 0.000 0.875 97 D CB 0.492 41.199 40.800 -0.156 0.000 0.996 97 D HN 0.784 nan 8.370 nan 0.000 0.497 98 Q N 0.000 119.719 119.800 -0.135 0.000 2.511 98 Q HA 0.370 4.712 4.340 0.005 0.000 0.289 98 Q C -1.378 174.582 176.000 -0.067 0.000 1.021 98 Q CA -1.029 54.732 55.803 -0.070 0.000 0.785 98 Q CB 2.055 30.784 28.738 -0.016 0.000 1.472 98 Q HN -0.058 nan 8.270 nan 0.000 0.411 99 D N 0.719 121.097 120.400 -0.037 0.000 2.494 99 D HA 0.150 4.792 4.640 0.005 0.000 0.259 99 D C 0.568 176.866 176.300 -0.004 0.000 1.109 99 D CA -0.743 53.228 54.000 -0.048 0.000 1.040 99 D CB 1.402 42.171 40.800 -0.051 0.000 1.175 99 D HN 0.532 nan 8.370 nan 0.000 0.584 100 L N 0.123 121.322 121.223 -0.040 0.000 2.275 100 L HA -0.029 4.314 4.340 0.005 0.000 0.215 100 L C 2.543 179.463 176.870 0.084 0.000 1.119 100 L CA 1.439 56.278 54.840 -0.002 0.000 0.790 100 L CB -0.608 41.391 42.059 -0.099 0.000 0.919 100 L HN 0.492 nan 8.230 nan 0.000 0.443 101 R N -1.275 119.249 120.500 0.040 0.000 2.056 101 R HA -0.106 4.237 4.340 0.005 0.000 0.227 101 R C 1.972 178.301 176.300 0.047 0.000 1.149 101 R CA 1.760 57.886 56.100 0.044 0.000 0.937 101 R CB -0.664 29.654 30.300 0.030 0.000 0.835 101 R HN 0.258 nan 8.270 nan 0.000 0.430 102 T N 0.435 115.011 114.554 0.038 0.000 2.946 102 T HA -0.216 4.137 4.350 0.005 0.000 0.270 102 T C 1.029 175.765 174.700 0.059 0.000 1.129 102 T CA 1.474 63.593 62.100 0.031 0.000 1.103 102 T CB -0.341 68.538 68.868 0.019 0.000 0.839 102 T HN 0.382 nan 8.240 nan 0.000 0.544 103 Y N 0.685 120.957 120.300 -0.046 0.000 2.262 103 Y HA 0.263 4.815 4.550 0.004 0.000 0.295 103 Y C 1.777 177.647 175.900 -0.049 0.000 1.121 103 Y CA 0.733 58.804 58.100 -0.049 0.000 1.144 103 Y CB -0.051 38.374 38.460 -0.058 0.000 1.043 103 Y HN 0.098 nan 8.280 nan 0.000 0.528 104 L N -0.037 121.181 121.223 -0.007 0.000 2.492 104 L HA -0.021 4.322 4.340 0.005 0.000 0.223 104 L C 1.140 177.953 176.870 -0.096 0.000 1.132 104 L CA 0.509 55.292 54.840 -0.096 0.000 0.850 104 L CB -0.272 41.789 42.059 0.002 0.000 0.966 104 L HN 0.205 nan 8.230 nan 0.000 0.454 105 D N 0.913 121.275 120.400 -0.065 0.000 2.214 105 D HA -0.088 4.555 4.640 0.005 0.000 0.217 105 D C 1.336 177.589 176.300 -0.077 0.000 0.973 105 D CA 0.888 54.856 54.000 -0.053 0.000 0.880 105 D CB 0.015 40.801 40.800 -0.023 0.000 1.031 105 D HN 0.229 nan 8.370 nan 0.000 0.468 106 K N 1.033 121.380 120.400 -0.088 0.000 3.256 106 K HA 0.326 4.648 4.320 0.005 0.000 0.285 106 K C -0.405 176.097 176.600 -0.164 0.000 1.086 106 K CA -0.085 56.141 56.287 -0.102 0.000 1.125 106 K CB -0.157 32.294 32.500 -0.082 0.000 1.292 106 K HN -0.121 nan 8.250 nan 0.000 0.312 107 A N 2.374 125.101 122.820 -0.156 0.000 2.366 107 A HA 0.315 4.638 4.320 0.005 0.000 0.322 107 A C -1.501 176.004 177.584 -0.131 0.000 1.397 107 A CA -1.593 50.332 52.037 -0.187 0.000 0.984 107 A CB 0.463 19.360 19.000 -0.173 0.000 1.149 107 A HN 0.361 nan 8.150 nan 0.000 0.540 108 P HA -0.020 nan 4.420 nan 0.000 0.217 108 P C -1.812 175.439 177.300 -0.081 0.000 1.150 108 P CA 0.789 63.835 63.100 -0.089 0.000 0.832 108 P CB -1.397 30.254 31.700 -0.082 0.000 0.787 109 P HA 0.086 nan 4.420 nan 0.000 0.264 109 P C -2.475 174.785 177.300 -0.066 0.000 1.193 109 P CA -0.415 62.637 63.100 -0.080 0.000 0.763 109 P CB -0.664 30.975 31.700 -0.100 0.000 0.810 110 P HA 0.231 nan 4.420 nan 0.000 0.234 110 P C 0.818 178.101 177.300 -0.027 0.000 1.799 110 P CA 0.147 63.225 63.100 -0.036 0.000 1.118 110 P CB 0.332 32.016 31.700 -0.027 0.000 1.827 111 G N 1.339 110.119 108.800 -0.034 0.000 2.345 111 G HA2 -0.233 3.730 3.960 0.005 0.000 0.218 111 G HA3 -0.233 3.730 3.960 0.005 0.000 0.218 111 G C -0.115 174.763 174.900 -0.036 0.000 1.058 111 G CA 0.127 45.217 45.100 -0.016 0.000 0.632 111 G HN 0.465 nan 8.290 nan 0.000 0.508 112 L N -0.581 120.614 121.223 -0.046 0.000 2.687 112 L HA 0.990 5.333 4.340 0.005 0.000 0.252 112 L C -2.108 174.706 176.870 -0.094 0.000 1.115 112 L CA -2.379 52.428 54.840 -0.055 0.000 0.893 112 L CB -0.757 41.292 42.059 -0.016 0.000 1.670 112 L HN 0.030 nan 8.230 nan 0.000 0.531 113 P HA 0.472 nan 4.420 nan 0.000 0.312 113 P C -0.488 176.789 177.300 -0.038 0.000 1.308 113 P CA -0.145 62.933 63.100 -0.037 0.000 0.743 113 P CB 0.771 32.457 31.700 -0.024 0.000 1.364 114 A N -0.986 121.838 122.820 0.008 0.000 2.138 114 A HA 0.073 4.396 4.320 0.005 0.000 0.203 114 A C 1.414 179.010 177.584 0.020 0.000 1.286 114 A CA 0.293 52.359 52.037 0.048 0.000 0.929 114 A CB -0.348 18.712 19.000 0.099 0.000 0.975 114 A HN 0.358 nan 8.150 nan 0.000 0.480 115 E N 0.232 120.433 120.200 0.001 0.000 2.489 115 E HA 0.042 4.394 4.350 0.005 0.000 0.193 115 E C 0.685 177.287 176.600 0.004 0.000 1.057 115 E CA 0.674 57.069 56.400 -0.007 0.000 0.866 115 E CB -0.174 29.519 29.700 -0.012 0.000 0.916 115 E HN 0.398 nan 8.360 nan 0.000 0.500 116 T N 0.391 114.951 114.554 0.009 0.000 3.107 116 T HA 0.264 4.617 4.350 0.005 0.000 0.249 116 T C 1.692 176.410 174.700 0.030 0.000 1.096 116 T CA 0.111 62.227 62.100 0.027 0.000 1.012 116 T CB 0.311 69.201 68.868 0.036 0.000 0.977 116 T HN 0.087 nan 8.240 nan 0.000 0.527 117 I N -0.177 120.404 120.570 0.018 0.000 3.345 117 I HA 0.129 4.301 4.170 0.005 0.000 0.258 117 I C 2.209 178.382 176.117 0.094 0.000 1.134 117 I CA 0.173 61.499 61.300 0.043 0.000 1.457 117 I CB 0.121 38.116 38.000 -0.008 0.000 1.425 117 I HN -0.038 nan 8.210 nan 0.000 0.461 118 K N 0.951 121.396 120.400 0.075 0.000 2.089 118 K HA -0.296 4.026 4.320 0.005 0.000 0.210 118 K C 1.594 178.203 176.600 0.015 0.000 1.048 118 K CA 2.521 58.823 56.287 0.024 0.000 0.926 118 K CB -0.302 32.133 32.500 -0.109 0.000 0.714 118 K HN 0.343 nan 8.250 nan 0.000 0.448 119 D N 0.960 121.365 120.400 0.009 0.000 2.077 119 D HA -0.181 4.462 4.640 0.005 0.000 0.196 119 D C 1.953 178.269 176.300 0.026 0.000 0.986 119 D CA 0.922 54.928 54.000 0.009 0.000 0.829 119 D CB -0.140 40.663 40.800 0.005 0.000 0.983 119 D HN 0.134 nan 8.370 nan 0.000 0.453 120 L N -0.589 120.650 121.223 0.027 0.000 2.129 120 L HA -0.193 4.150 4.340 0.005 0.000 0.212 120 L C 2.085 178.992 176.870 0.062 0.000 1.087 120 L CA 1.207 56.059 54.840 0.020 0.000 0.757 120 L CB -0.187 41.870 42.059 -0.003 0.000 0.896 120 L HN 0.234 nan 8.230 nan 0.000 0.434 121 M N -0.809 118.843 119.600 0.086 0.000 2.191 121 M HA -0.122 4.361 4.480 0.005 0.000 0.262 121 M C 2.373 178.734 176.300 0.102 0.000 1.083 121 M CA 1.380 56.755 55.300 0.126 0.000 1.154 121 M CB -0.981 31.666 32.600 0.079 0.000 1.344 121 M HN 0.257 nan 8.290 nan 0.000 0.431 122 R N 0.316 120.842 120.500 0.043 0.000 2.226 122 R HA -0.227 4.116 4.340 0.005 0.000 0.246 122 R C 2.042 178.354 176.300 0.020 0.000 1.161 122 R CA 1.668 57.773 56.100 0.009 0.000 0.997 122 R CB -0.021 30.276 30.300 -0.006 0.000 0.870 122 R HN 0.453 nan 8.270 nan 0.000 0.465 123 Q N -0.723 119.108 119.800 0.053 0.000 1.984 123 Q HA -0.153 4.190 4.340 0.005 0.000 0.196 123 Q C 1.755 177.806 176.000 0.084 0.000 0.975 123 Q CA 1.517 57.358 55.803 0.064 0.000 0.827 123 Q CB -0.265 28.508 28.738 0.059 0.000 0.894 123 Q HN 0.355 nan 8.270 nan 0.000 0.438 124 F N 1.226 121.155 119.950 -0.035 0.000 2.111 124 F HA -0.291 4.239 4.527 0.005 0.000 0.300 124 F C 1.599 177.374 175.800 -0.042 0.000 1.088 124 F CA 1.551 59.525 58.000 -0.044 0.000 1.243 124 F CB -0.349 38.620 39.000 -0.052 0.000 0.996 124 F HN 0.111 nan 8.300 nan 0.000 0.483 125 L N -0.322 120.743 121.223 -0.264 0.000 2.131 125 L HA -0.194 4.149 4.340 0.005 0.000 0.210 125 L C 2.659 179.399 176.870 -0.216 0.000 1.092 125 L CA 1.198 55.825 54.840 -0.355 0.000 0.759 125 L CB -0.561 41.388 42.059 -0.185 0.000 0.903 125 L HN 0.145 nan 8.230 nan 0.000 0.435 126 R N -0.151 120.299 120.500 -0.083 0.000 2.088 126 R HA -0.149 4.193 4.340 0.005 0.000 0.232 126 R C 2.358 178.649 176.300 -0.016 0.000 1.136 126 R CA 1.560 57.683 56.100 0.038 0.000 0.926 126 R CB -0.997 29.379 30.300 0.127 0.000 0.837 126 R HN 0.392 nan 8.270 nan 0.000 0.429 127 G N 1.740 110.463 108.800 -0.128 0.000 2.442 127 G HA2 -0.245 3.718 3.960 0.005 0.000 0.219 127 G HA3 -0.245 3.718 3.960 0.005 0.000 0.219 127 G C 1.347 176.178 174.900 -0.114 0.000 1.141 127 G CA 0.290 45.266 45.100 -0.207 0.000 0.763 127 G HN 0.130 nan 8.290 nan 0.000 0.554 128 L N 1.149 122.226 121.223 -0.244 0.000 2.027 128 L HA -0.039 4.304 4.340 0.005 0.000 0.206 128 L C 2.199 178.861 176.870 -0.347 0.000 1.074 128 L CA 2.798 57.436 54.840 -0.335 0.000 0.745 128 L CB -1.018 40.674 42.059 -0.612 0.000 0.898 128 L HN 0.323 nan 8.230 nan 0.000 0.433 129 D N -1.022 119.249 120.400 -0.216 0.000 2.144 129 D HA -0.277 4.365 4.640 0.005 0.000 0.199 129 D C 2.037 178.401 176.300 0.107 0.000 0.984 129 D CA 1.009 54.976 54.000 -0.056 0.000 0.834 129 D CB -0.128 40.735 40.800 0.105 0.000 0.955 129 D HN 0.322 nan 8.370 nan 0.000 0.465 130 F N 0.777 120.706 119.950 -0.034 0.000 2.014 130 F HA -0.092 4.438 4.527 0.005 0.000 0.295 130 F C 1.847 177.624 175.800 -0.039 0.000 1.145 130 F CA 1.078 59.071 58.000 -0.012 0.000 1.178 130 F CB -0.977 37.973 39.000 -0.083 0.000 0.972 130 F HN -0.031 nan 8.300 nan 0.000 0.476 131 L N 0.610 121.665 121.223 -0.280 0.000 2.103 131 L HA -0.314 4.029 4.340 0.005 0.000 0.215 131 L C 2.666 179.469 176.870 -0.113 0.000 1.080 131 L CA 2.167 56.827 54.840 -0.299 0.000 0.764 131 L CB -1.394 40.656 42.059 -0.015 0.000 0.890 131 L HN 0.361 nan 8.230 nan 0.000 0.435 132 H N -1.829 117.147 119.070 -0.156 0.000 2.333 132 H HA -0.066 4.492 4.556 0.005 0.000 0.302 132 H C 2.183 177.432 175.328 -0.132 0.000 1.075 132 H CA 0.740 56.723 56.048 -0.109 0.000 1.348 132 H CB 0.122 29.855 29.762 -0.049 0.000 1.393 132 H HN 0.421 nan 8.280 nan 0.000 0.509 133 A N 1.704 124.533 122.820 0.014 0.000 1.917 133 A HA -0.221 4.102 4.320 0.005 0.000 0.219 133 A C 1.795 179.305 177.584 -0.124 0.000 1.182 133 A CA 1.930 53.947 52.037 -0.034 0.000 0.633 133 A CB -0.341 18.680 19.000 0.034 0.000 0.819 133 A HN 0.402 nan 8.150 nan 0.000 0.448 134 N N -1.739 116.800 118.700 -0.268 0.000 2.449 134 N HA 0.126 4.869 4.740 0.005 0.000 0.191 134 N C 0.264 175.630 175.510 -0.239 0.000 1.161 134 N CA 0.736 53.600 53.050 -0.310 0.000 0.863 134 N CB -0.434 37.720 38.487 -0.555 0.000 0.980 134 N HN 0.492 nan 8.380 nan 0.000 0.458 135 C N -0.454 118.729 119.300 -0.194 0.000 4.761 135 C HA -0.173 4.289 4.460 0.005 0.000 0.250 135 C C 0.465 175.333 174.990 -0.205 0.000 1.232 135 C CA -0.808 58.099 59.018 -0.184 0.000 1.596 135 C CB -2.661 24.984 27.740 -0.158 0.000 1.604 135 C HN 0.375 nan 8.230 nan 0.000 0.685 136 I N 0.901 121.346 120.570 -0.209 0.000 2.428 136 I HA 0.504 4.677 4.170 0.005 0.000 0.289 136 I C 0.256 176.296 176.117 -0.128 0.000 1.019 136 I CA 0.054 61.253 61.300 -0.168 0.000 1.351 136 I CB 0.852 38.732 38.000 -0.200 0.000 1.412 136 I HN -0.035 nan 8.210 nan 0.000 0.513 137 V N 5.192 125.075 119.914 -0.051 0.000 2.588 137 V HA 0.289 4.412 4.120 0.005 0.000 0.304 137 V C -0.259 175.992 176.094 0.262 0.000 1.042 137 V CA -0.752 61.573 62.300 0.042 0.000 0.877 137 V CB 1.868 33.675 31.823 -0.026 0.000 0.996 137 V HN 0.579 nan 8.190 nan 0.000 0.425 138 H N 3.157 122.351 119.070 0.206 0.000 2.525 138 H HA 0.473 5.032 4.556 0.004 0.000 0.339 138 H C 0.544 175.966 175.328 0.157 0.000 1.109 138 H CA -0.064 56.103 56.048 0.198 0.000 1.352 138 H CB 1.741 31.617 29.762 0.191 0.000 1.461 138 H HN 0.665 nan 8.280 nan 0.000 0.533 139 R N 1.556 122.367 120.500 0.519 0.000 2.033 139 R HA 0.019 4.362 4.340 0.005 0.000 0.219 139 R C -0.044 176.321 176.300 0.107 0.000 1.223 139 R CA 0.767 56.988 56.100 0.202 0.000 0.971 139 R CB -0.009 30.341 30.300 0.084 0.000 0.855 139 R HN 0.564 nan 8.270 nan 0.000 0.452 140 D N 1.815 122.287 120.400 0.119 0.000 2.767 140 D HA 0.044 4.687 4.640 0.005 0.000 0.231 140 D C -0.754 175.239 176.300 -0.513 0.000 1.105 140 D CA -0.006 53.931 54.000 -0.105 0.000 1.024 140 D CB -0.036 40.756 40.800 -0.013 0.000 1.123 140 D HN 0.022 nan 8.370 nan 0.000 0.470 141 L N 2.088 122.974 121.223 -0.562 0.000 2.515 141 L HA 0.109 4.452 4.340 0.005 0.000 0.281 141 L C 0.156 176.744 176.870 -0.471 0.000 1.131 141 L CA 0.584 55.107 54.840 -0.529 0.000 0.905 141 L CB -0.438 41.504 42.059 -0.195 0.000 1.246 141 L HN 0.002 nan 8.230 nan 0.000 0.463 142 K N 4.542 124.670 120.400 -0.453 0.000 2.466 142 K HA 0.507 4.830 4.320 0.005 0.000 0.277 142 K C -2.245 174.143 176.600 -0.352 0.000 1.039 142 K CA -1.409 54.546 56.287 -0.553 0.000 0.904 142 K CB 1.300 33.584 32.500 -0.360 0.000 1.506 142 K HN 0.026 nan 8.250 nan 0.000 0.441 143 P HA -0.003 nan 4.420 nan 0.000 0.236 143 P C 0.026 177.269 177.300 -0.097 0.000 1.177 143 P CA 0.891 63.906 63.100 -0.142 0.000 0.773 143 P CB 0.335 32.008 31.700 -0.044 0.000 0.878 144 E N -0.212 119.931 120.200 -0.095 0.000 2.046 144 E HA -0.051 4.302 4.350 0.005 0.000 0.190 144 E C 0.652 177.196 176.600 -0.094 0.000 0.982 144 E CA 0.783 57.136 56.400 -0.079 0.000 0.800 144 E CB -0.450 29.205 29.700 -0.075 0.000 0.756 144 E HN 0.200 nan 8.360 nan 0.000 0.449 145 N N 0.770 119.404 118.700 -0.110 0.000 2.466 145 N HA 0.218 4.961 4.740 0.005 0.000 0.251 145 N C -0.701 174.754 175.510 -0.091 0.000 1.164 145 N CA 0.393 53.395 53.050 -0.081 0.000 0.888 145 N CB 0.423 38.901 38.487 -0.016 0.000 1.177 145 N HN 0.125 nan 8.380 nan 0.000 0.498 146 I N 0.745 121.246 120.570 -0.115 0.000 2.722 146 I HA 0.443 4.616 4.170 0.005 0.000 0.295 146 I C -0.892 175.150 176.117 -0.124 0.000 1.161 146 I CA -0.924 60.309 61.300 -0.112 0.000 1.032 146 I CB 2.238 40.141 38.000 -0.161 0.000 1.244 146 I HN -0.162 nan 8.210 nan 0.000 0.421 147 L N 4.937 126.085 121.223 -0.124 0.000 2.671 147 L HA 0.919 5.262 4.340 0.005 0.000 0.259 147 L C -1.269 175.515 176.870 -0.143 0.000 1.021 147 L CA -1.075 53.684 54.840 -0.134 0.000 0.871 147 L CB 2.012 43.994 42.059 -0.128 0.000 1.472 147 L HN 0.374 nan 8.230 nan 0.000 0.410 148 V N -2.855 116.971 119.914 -0.147 0.000 2.777 148 V HA 0.399 4.522 4.120 0.005 0.000 0.306 148 V C 0.186 176.222 176.094 -0.096 0.000 1.112 148 V CA 0.430 62.652 62.300 -0.130 0.000 0.917 148 V CB 1.711 33.420 31.823 -0.191 0.000 1.018 148 V HN 0.942 nan 8.190 nan 0.000 0.426 149 T N 3.063 117.570 114.554 -0.079 0.000 2.812 149 T HA 0.234 4.587 4.350 0.005 0.000 0.264 149 T C 0.757 175.438 174.700 -0.031 0.000 1.042 149 T CA 1.799 63.855 62.100 -0.073 0.000 1.140 149 T CB -0.194 68.642 68.868 -0.053 0.000 0.870 149 T HN 1.923 nan 8.240 nan 0.000 0.445 150 S N -2.871 112.821 115.700 -0.013 0.000 2.655 150 S HA 0.459 4.932 4.470 0.005 0.000 0.263 150 S C 1.033 175.640 174.600 0.011 0.000 1.091 150 S CA 0.077 58.284 58.200 0.010 0.000 0.865 150 S CB 0.275 63.485 63.200 0.016 0.000 1.146 150 S HN 0.900 nan 8.310 nan 0.000 0.482 151 G N 0.256 109.069 108.800 0.022 0.000 2.249 151 G HA2 0.218 4.181 3.960 0.005 0.000 0.273 151 G HA3 0.218 4.181 3.960 0.005 0.000 0.273 151 G C 1.658 176.565 174.900 0.013 0.000 0.995 151 G CA 1.305 46.417 45.100 0.020 0.000 0.671 151 G HN 2.693 nan 8.290 nan 0.000 0.539 152 G N -2.778 106.023 108.800 0.002 0.000 3.129 152 G HA2 0.285 4.248 3.960 0.005 0.000 0.686 152 G HA3 0.285 4.248 3.960 0.005 0.000 0.686 152 G C 0.522 175.401 174.900 -0.036 0.000 0.989 152 G CA 0.815 45.896 45.100 -0.031 0.000 0.810 152 G HN 2.058 nan 8.290 nan 0.000 0.539 153 T N -2.125 112.389 114.554 -0.066 0.000 3.705 153 T HA 0.497 4.849 4.350 0.005 0.000 0.267 153 T C 1.614 176.292 174.700 -0.037 0.000 0.954 153 T CA 1.559 63.638 62.100 -0.035 0.000 1.149 153 T CB -0.260 68.594 68.868 -0.022 0.000 1.118 153 T HN 2.796 nan 8.240 nan 0.000 0.414 154 V N 0.925 120.794 119.914 -0.076 0.000 6.413 154 V HA -0.079 4.044 4.120 0.005 0.000 0.342 154 V C -0.730 175.358 176.094 -0.010 0.000 0.454 154 V CA 0.110 62.374 62.300 -0.058 0.000 0.688 154 V CB -2.589 29.214 31.823 -0.034 0.000 0.279 154 V HN 0.651 nan 8.190 nan 0.000 1.086 155 K N 2.480 122.863 120.400 -0.028 0.000 2.278 155 K HA 0.483 4.806 4.320 0.005 0.000 0.289 155 K C 0.596 177.165 176.600 -0.052 0.000 1.080 155 K CA -0.375 55.902 56.287 -0.017 0.000 0.934 155 K CB 1.075 33.564 32.500 -0.017 0.000 1.093 155 K HN 0.751 nan 8.250 nan 0.000 0.459 156 L N 1.727 122.935 121.223 -0.024 0.000 2.499 156 L HA 0.079 4.422 4.340 0.005 0.000 0.281 156 L C 0.688 177.394 176.870 -0.273 0.000 1.234 156 L CA 0.191 55.003 54.840 -0.045 0.000 0.839 156 L CB 0.303 42.394 42.059 0.055 0.000 1.104 156 L HN 0.673 nan 8.230 nan 0.000 0.500 157 A N 0.408 123.047 122.820 -0.300 0.000 2.593 157 A HA 0.523 4.846 4.320 0.005 0.000 0.290 157 A C -0.301 177.020 177.584 -0.437 0.000 1.126 157 A CA -0.471 51.221 52.037 -0.575 0.000 0.695 157 A CB 1.271 20.045 19.000 -0.376 0.000 1.290 157 A HN 0.770 nan 8.150 nan 0.000 0.414 158 D N -0.554 119.505 120.400 -0.568 0.000 2.931 158 D HA -0.166 4.477 4.640 0.005 0.000 0.228 158 D C 0.211 176.367 176.300 -0.240 0.000 1.180 158 D CA 1.837 55.677 54.000 -0.267 0.000 0.784 158 D CB -1.777 39.024 40.800 0.002 0.000 1.093 158 D HN 0.666 nan 8.370 nan 0.000 0.421 159 F N -1.293 118.367 119.950 -0.483 0.000 2.650 159 F HA 0.335 4.864 4.527 0.004 0.000 0.355 159 F C 1.967 177.556 175.800 -0.352 0.000 1.163 159 F CA -0.415 57.184 58.000 -0.668 0.000 1.374 159 F CB -0.658 38.172 39.000 -0.284 0.000 1.065 159 F HN 0.127 nan 8.300 nan 0.000 0.616 160 G N 1.418 110.182 108.800 -0.059 0.000 3.781 160 G HA2 -0.417 3.546 3.960 0.005 0.000 0.224 160 G HA3 -0.417 3.546 3.960 0.005 0.000 0.224 160 G C 1.315 176.245 174.900 0.050 0.000 1.335 160 G CA 0.797 45.890 45.100 -0.012 0.000 1.052 160 G HN 0.830 nan 8.290 nan 0.000 0.598 161 L N 0.414 121.658 121.223 0.034 0.000 2.386 161 L HA -0.370 3.973 4.340 0.005 0.000 0.221 161 L C 3.330 180.336 176.870 0.227 0.000 1.094 161 L CA 2.631 57.511 54.840 0.066 0.000 0.825 161 L CB -1.125 40.755 42.059 -0.299 0.000 0.895 161 L HN 0.790 nan 8.230 nan 0.000 0.449 162 A N -0.295 122.651 122.820 0.210 0.000 1.903 162 A HA -0.247 4.075 4.320 0.005 0.000 0.219 162 A C 2.331 180.043 177.584 0.213 0.000 1.191 162 A CA 1.990 54.169 52.037 0.236 0.000 0.638 162 A CB -0.443 18.601 19.000 0.073 0.000 0.823 162 A HN 0.384 nan 8.150 nan 0.000 0.451 163 R N -0.435 120.177 120.500 0.187 0.000 2.070 163 R HA -0.075 4.268 4.340 0.005 0.000 0.233 163 R C 2.064 178.432 176.300 0.114 0.000 1.137 163 R CA 1.628 57.823 56.100 0.158 0.000 0.945 163 R CB -0.919 29.460 30.300 0.132 0.000 0.845 163 R HN 0.662 nan 8.270 nan 0.000 0.430 164 I N -0.316 120.302 120.570 0.080 0.000 2.423 164 I HA -0.258 3.915 4.170 0.005 0.000 0.254 164 I C 1.307 177.379 176.117 -0.075 0.000 1.151 164 I CA 1.390 62.666 61.300 -0.040 0.000 1.421 164 I CB -0.210 37.713 38.000 -0.128 0.000 1.079 164 I HN 0.106 nan 8.210 nan 0.000 0.431 165 Y N -0.137 120.227 120.300 0.107 0.000 2.485 165 Y HA 0.105 4.657 4.550 0.003 0.000 0.260 165 Y C 2.385 178.383 175.900 0.163 0.000 1.173 165 Y CA -0.085 58.113 58.100 0.163 0.000 1.252 165 Y CB 0.035 38.647 38.460 0.252 0.000 1.123 165 Y HN -0.001 nan 8.280 nan 0.000 0.524 166 S N -0.359 115.486 115.700 0.242 0.000 2.423 166 S HA -0.294 4.179 4.470 0.005 0.000 0.238 166 S C 1.434 176.157 174.600 0.206 0.000 1.028 166 S CA 1.382 59.694 58.200 0.186 0.000 1.000 166 S CB -0.507 62.780 63.200 0.145 0.000 0.797 166 S HN 0.607 nan 8.310 nan 0.000 0.487 167 Y N 2.719 123.068 120.300 0.082 0.000 2.578 167 Y HA -0.012 4.541 4.550 0.005 0.000 0.297 167 Y C 2.230 178.185 175.900 0.092 0.000 1.176 167 Y CA 0.165 58.303 58.100 0.063 0.000 1.315 167 Y CB -0.457 38.022 38.460 0.032 0.000 1.031 167 Y HN 0.439 nan 8.280 nan 0.000 0.524 168 Q N -1.152 118.755 119.800 0.177 0.000 2.049 168 Q HA -0.130 4.213 4.340 0.005 0.000 0.198 168 Q C 1.425 177.428 176.000 0.004 0.000 0.971 168 Q CA 1.095 56.975 55.803 0.128 0.000 0.833 168 Q CB -0.409 28.447 28.738 0.197 0.000 0.896 168 Q HN 0.282 nan 8.270 nan 0.000 0.434 169 M N 0.808 120.405 119.600 -0.005 0.000 2.776 169 M HA 0.076 4.559 4.480 0.005 0.000 0.233 169 M C 1.220 177.468 176.300 -0.087 0.000 1.078 169 M CA 0.713 55.990 55.300 -0.038 0.000 1.058 169 M CB -0.472 32.117 32.600 -0.019 0.000 1.611 169 M HN 0.435 nan 8.290 nan 0.000 0.541 170 A N -0.429 122.291 122.820 -0.167 0.000 2.251 170 A HA 0.140 4.463 4.320 0.005 0.000 0.209 170 A C 1.885 179.382 177.584 -0.145 0.000 1.187 170 A CA 0.266 52.168 52.037 -0.226 0.000 0.823 170 A CB -0.133 18.566 19.000 -0.501 0.000 0.846 170 A HN 0.530 nan 8.150 nan 0.000 0.486 171 L N -2.267 118.900 121.223 -0.093 0.000 2.817 171 L HA 0.403 4.746 4.340 0.005 0.000 0.248 171 L C 1.315 178.160 176.870 -0.041 0.000 1.133 171 L CA 0.758 55.568 54.840 -0.050 0.000 0.935 171 L CB 0.258 42.303 42.059 -0.022 0.000 1.266 171 L HN 0.441 nan 8.230 nan 0.000 0.535 172 A N 0.633 123.425 122.820 -0.046 0.000 2.715 172 A HA -0.170 4.153 4.320 0.005 0.000 0.301 172 A C -2.142 175.418 177.584 -0.039 0.000 1.515 172 A CA 0.958 52.971 52.037 -0.040 0.000 0.816 172 A CB -2.270 16.708 19.000 -0.036 0.000 1.004 172 A HN 0.446 nan 8.150 nan 0.000 0.483 173 P HA 0.787 nan 4.420 nan 0.000 0.341 173 P C 0.812 178.067 177.300 -0.075 0.000 1.255 173 P CA 0.468 63.537 63.100 -0.052 0.000 0.790 173 P CB 1.236 32.910 31.700 -0.044 0.000 1.437 174 V N -2.544 117.311 119.914 -0.098 0.000 4.178 174 V HA 0.062 4.185 4.120 0.005 0.000 0.173 174 V C 2.018 178.051 176.094 -0.101 0.000 1.265 174 V CA 0.197 62.445 62.300 -0.086 0.000 1.269 174 V CB -0.998 30.772 31.823 -0.088 0.000 1.466 174 V HN 0.128 nan 8.190 nan 0.000 0.573 175 V N 0.379 120.211 119.914 -0.137 0.000 2.283 175 V HA 0.056 4.179 4.120 0.005 0.000 0.239 175 V C 1.567 177.541 176.094 -0.200 0.000 1.035 175 V CA 1.407 63.609 62.300 -0.163 0.000 1.018 175 V CB -0.022 31.688 31.823 -0.190 0.000 0.658 175 V HN 0.617 nan 8.190 nan 0.000 0.459 176 V N 0.000 119.782 119.914 -0.220 0.000 5.297 176 V HA -0.220 3.902 4.120 0.005 0.000 0.298 176 V C 0.656 176.548 176.094 -0.336 0.000 0.408 176 V CA 0.783 62.952 62.300 -0.219 0.000 0.733 176 V CB -3.234 28.500 31.823 -0.150 0.000 0.584 176 V HN 0.646 nan 8.190 nan 0.000 1.394 177 T N 0.976 115.256 114.554 -0.457 0.000 4.653 177 T HA 0.121 4.474 4.350 0.005 0.000 0.236 177 T C 0.842 175.096 174.700 -0.744 0.000 0.740 177 T CA 0.361 61.944 62.100 -0.863 0.000 1.250 177 T CB -0.374 68.054 68.868 -0.733 0.000 1.403 177 T HN 0.590 nan 8.240 nan 0.000 0.813 178 L N 1.209 122.154 121.223 -0.464 0.000 3.053 178 L HA 0.116 4.459 4.340 0.005 0.000 0.244 178 L C 0.945 177.956 176.870 0.236 0.000 1.430 178 L CA -0.061 54.737 54.840 -0.071 0.000 1.143 178 L CB -0.514 41.547 42.059 0.004 0.000 1.539 178 L HN 0.705 nan 8.230 nan 0.000 0.442 179 W N -1.083 120.150 121.300 -0.113 0.000 2.576 179 W HA -0.110 4.553 4.660 0.005 0.000 0.270 179 W C 1.150 177.487 176.519 -0.303 0.000 1.255 179 W CA -0.164 56.988 57.345 -0.322 0.000 1.314 179 W CB 0.082 29.135 29.460 -0.678 0.000 1.101 179 W HN 0.378 nan 8.180 nan 0.000 0.595 180 Y N -0.576 119.921 120.300 0.330 0.000 2.430 180 Y HA 0.260 4.813 4.550 0.004 0.000 0.248 180 Y C 1.034 177.136 175.900 0.336 0.000 1.108 180 Y CA -0.669 57.615 58.100 0.308 0.000 1.264 180 Y CB -0.410 38.171 38.460 0.203 0.000 1.172 180 Y HN -0.458 nan 8.280 nan 0.000 0.520 181 R N 1.989 122.690 120.500 0.335 0.000 2.566 181 R HA 0.129 4.472 4.340 0.005 0.000 0.273 181 R C 0.424 176.806 176.300 0.137 0.000 0.981 181 R CA 0.347 56.568 56.100 0.202 0.000 1.091 181 R CB -0.142 30.206 30.300 0.080 0.000 0.924 181 R HN 0.280 nan 8.270 nan 0.000 0.411 182 A N 6.242 129.081 122.820 0.032 0.000 2.448 182 A HA 0.191 4.514 4.320 0.005 0.000 0.239 182 A C -1.306 176.006 177.584 -0.453 0.000 1.080 182 A CA -0.953 50.879 52.037 -0.342 0.000 0.779 182 A CB -0.177 18.738 19.000 -0.142 0.000 1.026 182 A HN 0.643 nan 8.150 nan 0.000 0.499 183 P HA -0.109 nan 4.420 nan 0.000 0.229 183 P C 0.293 177.454 177.300 -0.232 0.000 1.150 183 P CA 1.393 64.228 63.100 -0.442 0.000 0.765 183 P CB 0.237 31.756 31.700 -0.300 0.000 0.783 184 E N -1.437 118.619 120.200 -0.239 0.000 2.330 184 E HA 0.006 4.358 4.350 0.005 0.000 0.200 184 E C 1.928 178.462 176.600 -0.111 0.000 0.922 184 E CA 0.101 56.402 56.400 -0.166 0.000 0.935 184 E CB -1.094 28.509 29.700 -0.162 0.000 0.917 184 E HN -0.112 nan 8.360 nan 0.000 0.491 185 V N 0.695 120.550 119.914 -0.098 0.000 2.527 185 V HA -0.191 3.932 4.120 0.005 0.000 0.255 185 V C 1.179 177.240 176.094 -0.054 0.000 1.081 185 V CA 1.463 63.732 62.300 -0.052 0.000 1.092 185 V CB -0.170 31.638 31.823 -0.024 0.000 0.673 185 V HN 0.201 nan 8.190 nan 0.000 0.470 186 L N -1.824 119.356 121.223 -0.072 0.000 3.519 186 L HA 0.357 4.700 4.340 0.005 0.000 0.323 186 L C 0.856 177.679 176.870 -0.077 0.000 1.289 186 L CA 0.408 55.210 54.840 -0.063 0.000 1.039 186 L CB 0.948 42.977 42.059 -0.050 0.000 1.438 186 L HN 0.159 nan 8.230 nan 0.000 0.619 187 L N -0.998 120.166 121.223 -0.099 0.000 2.307 187 L HA 0.235 4.577 4.340 0.005 0.000 0.211 187 L C 1.156 177.976 176.870 -0.082 0.000 1.099 187 L CA 1.649 56.427 54.840 -0.104 0.000 0.816 187 L CB 0.011 41.989 42.059 -0.136 0.000 0.952 187 L HN 0.405 nan 8.230 nan 0.000 0.455 188 Q N -1.041 118.714 119.800 -0.074 0.000 3.061 188 Q HA 0.478 4.821 4.340 0.005 0.000 0.217 188 Q C -0.375 175.604 176.000 -0.034 0.000 1.149 188 Q CA 0.129 55.902 55.803 -0.051 0.000 0.397 188 Q CB 0.917 29.622 28.738 -0.054 0.000 5.498 188 Q HN 0.165 nan 8.270 nan 0.000 0.291 189 S N -0.559 115.131 115.700 -0.018 0.000 2.640 189 S HA 0.051 4.524 4.470 0.005 0.000 0.163 189 S C 0.254 174.879 174.600 0.042 0.000 0.936 189 S CA 0.152 58.355 58.200 0.004 0.000 1.081 189 S CB -0.370 62.834 63.200 0.007 0.000 1.720 189 S HN 0.604 nan 8.310 nan 0.000 0.488 190 T N -2.187 112.388 114.554 0.035 0.000 2.951 190 T HA -0.053 4.300 4.350 0.005 0.000 0.268 190 T C 0.916 175.698 174.700 0.135 0.000 1.073 190 T CA 1.080 63.211 62.100 0.050 0.000 1.134 190 T CB -0.755 68.115 68.868 0.004 0.000 0.884 190 T HN 1.151 nan 8.240 nan 0.000 0.479 191 Y N 1.752 122.040 120.300 -0.019 0.000 3.396 191 Y HA -0.247 4.306 4.550 0.005 0.000 0.214 191 Y C 0.531 176.416 175.900 -0.026 0.000 1.203 191 Y CA -0.371 57.723 58.100 -0.009 0.000 1.401 191 Y CB -1.957 36.502 38.460 -0.002 0.000 1.409 191 Y HN 0.686 nan 8.280 nan 0.000 0.594 192 A N 0.392 123.284 122.820 0.119 0.000 2.267 192 A HA 0.437 4.760 4.320 0.005 0.000 0.271 192 A C 1.514 179.097 177.584 -0.001 0.000 1.131 192 A CA 0.389 52.422 52.037 -0.006 0.000 0.818 192 A CB 0.085 19.071 19.000 -0.022 0.000 1.118 192 A HN 0.527 nan 8.150 nan 0.000 0.501 193 T N -0.700 113.805 114.554 -0.083 0.000 2.978 193 T HA 0.043 4.396 4.350 0.005 0.000 0.262 193 T C -0.834 173.889 174.700 0.038 0.000 1.063 193 T CA 1.414 63.435 62.100 -0.132 0.000 1.140 193 T CB -0.919 67.786 68.868 -0.272 0.000 0.886 193 T HN 0.440 nan 8.240 nan 0.000 0.470 194 P HA -0.063 nan 4.420 nan 0.000 0.216 194 P C 1.737 179.139 177.300 0.170 0.000 1.153 194 P CA 1.140 64.305 63.100 0.108 0.000 0.848 194 P CB -0.456 31.269 31.700 0.041 0.000 0.787 195 V N -1.993 118.001 119.914 0.133 0.000 2.660 195 V HA -0.247 3.876 4.120 0.005 0.000 0.257 195 V C 1.931 178.174 176.094 0.249 0.000 1.088 195 V CA 2.477 64.876 62.300 0.166 0.000 1.106 195 V CB -1.564 30.321 31.823 0.103 0.000 0.686 195 V HN 0.020 nan 8.190 nan 0.000 0.481 196 D N -0.582 119.965 120.400 0.245 0.000 2.277 196 D HA -0.050 4.593 4.640 0.005 0.000 0.208 196 D C 1.819 178.289 176.300 0.284 0.000 0.962 196 D CA 1.205 55.377 54.000 0.286 0.000 0.865 196 D CB 0.219 41.228 40.800 0.348 0.000 0.939 196 D HN 0.551 nan 8.370 nan 0.000 0.510 197 M N -0.770 118.997 119.600 0.278 0.000 2.287 197 M HA 0.024 4.507 4.480 0.005 0.000 0.266 197 M C 1.892 178.352 176.300 0.268 0.000 1.079 197 M CA 0.792 56.224 55.300 0.221 0.000 1.146 197 M CB -0.325 32.388 32.600 0.187 0.000 1.374 197 M HN 0.155 nan 8.290 nan 0.000 0.435 198 W N 0.759 122.147 121.300 0.147 0.000 2.315 198 W HA -0.252 4.411 4.660 0.004 0.000 0.323 198 W C 1.784 178.427 176.519 0.207 0.000 1.233 198 W CA 2.239 59.685 57.345 0.169 0.000 1.267 198 W CB -0.946 28.605 29.460 0.152 0.000 1.160 198 W HN 0.250 nan 8.180 nan 0.000 0.474 199 S N 0.801 116.737 115.700 0.393 0.000 2.461 199 S HA -0.199 4.274 4.470 0.005 0.000 0.246 199 S C 1.658 176.365 174.600 0.178 0.000 1.007 199 S CA 1.423 59.793 58.200 0.284 0.000 0.976 199 S CB -0.712 62.628 63.200 0.232 0.000 0.763 199 S HN 0.198 nan 8.310 nan 0.000 0.508 200 V N 1.654 121.696 119.914 0.214 0.000 2.255 200 V HA -0.073 4.050 4.120 0.005 0.000 0.243 200 V C 2.724 178.931 176.094 0.188 0.000 1.038 200 V CA 1.918 64.403 62.300 0.309 0.000 1.008 200 V CB -1.519 30.501 31.823 0.329 0.000 0.645 200 V HN 0.566 nan 8.190 nan 0.000 0.449 201 G N -1.030 107.821 108.800 0.084 0.000 2.448 201 G HA2 -0.252 3.711 3.960 0.005 0.000 0.219 201 G HA3 -0.252 3.711 3.960 0.005 0.000 0.219 201 G C 1.617 176.536 174.900 0.032 0.000 1.127 201 G CA 1.332 46.491 45.100 0.098 0.000 0.766 201 G HN 0.563 nan 8.290 nan 0.000 0.552 202 C N 0.427 119.712 119.300 -0.025 0.000 2.446 202 C HA 0.160 4.623 4.460 0.005 0.000 0.279 202 C C 2.564 177.669 174.990 0.191 0.000 1.366 202 C CA -0.099 58.972 59.018 0.087 0.000 1.763 202 C CB -0.598 27.311 27.740 0.281 0.000 1.929 202 C HN 0.379 nan 8.230 nan 0.000 0.509 203 I N -0.111 120.540 120.570 0.134 0.000 2.703 203 I HA -0.027 4.146 4.170 0.005 0.000 0.259 203 I C 2.285 178.474 176.117 0.121 0.000 1.151 203 I CA 1.147 62.473 61.300 0.045 0.000 1.470 203 I CB -1.197 36.670 38.000 -0.222 0.000 1.112 203 I HN 0.225 nan 8.210 nan 0.000 0.437 204 F N 2.633 122.579 119.950 -0.007 0.000 2.126 204 F HA -0.210 4.319 4.527 0.004 0.000 0.299 204 F C 2.415 178.315 175.800 0.168 0.000 1.096 204 F CA 1.478 59.525 58.000 0.078 0.000 1.255 204 F CB -0.583 38.453 39.000 0.061 0.000 0.997 204 F HN 0.033 nan 8.300 nan 0.000 0.479 205 A N -0.061 122.747 122.820 -0.020 0.000 1.854 205 A HA -0.177 4.145 4.320 0.005 0.000 0.214 205 A C 2.197 179.801 177.584 0.033 0.000 1.192 205 A CA 1.248 53.206 52.037 -0.131 0.000 0.611 205 A CB -1.180 17.690 19.000 -0.217 0.000 0.832 205 A HN 0.482 nan 8.150 nan 0.000 0.442 206 E N -0.439 119.780 120.200 0.031 0.000 2.284 206 E HA -0.257 4.096 4.350 0.005 0.000 0.200 206 E C 1.845 178.470 176.600 0.041 0.000 1.008 206 E CA 1.543 57.967 56.400 0.040 0.000 0.829 206 E CB -0.259 29.499 29.700 0.097 0.000 0.744 206 E HN 0.686 nan 8.360 nan 0.000 0.491 207 M N -0.513 119.122 119.600 0.058 0.000 2.254 207 M HA -0.049 4.434 4.480 0.005 0.000 0.265 207 M C 0.110 176.300 176.300 -0.184 0.000 1.066 207 M CA 0.859 56.122 55.300 -0.061 0.000 1.123 207 M CB 0.147 32.692 32.600 -0.091 0.000 1.388 207 M HN 0.009 nan 8.290 nan 0.000 0.425 208 F N 0.376 120.283 119.950 -0.072 0.000 2.384 208 F HA 0.312 4.842 4.527 0.005 0.000 0.359 208 F C 0.823 176.570 175.800 -0.089 0.000 1.143 208 F CA -0.557 57.395 58.000 -0.080 0.000 1.216 208 F CB 0.275 39.204 39.000 -0.119 0.000 1.512 208 F HN -0.046 nan 8.300 nan 0.000 0.573 209 R N 1.847 122.379 120.500 0.052 0.000 2.559 209 R HA 0.267 4.610 4.340 0.005 0.000 0.448 209 R C -0.092 176.192 176.300 -0.028 0.000 0.953 209 R CA -0.362 55.725 56.100 -0.021 0.000 1.086 209 R CB -0.197 30.084 30.300 -0.031 0.000 1.491 209 R HN 0.490 nan 8.270 nan 0.000 0.597 210 R N -0.970 119.520 120.500 -0.016 0.000 2.366 210 R HA 0.615 4.958 4.340 0.005 0.000 0.113 210 R C -0.341 175.949 176.300 -0.017 0.000 1.519 210 R CA -0.259 55.827 56.100 -0.024 0.000 1.310 210 R CB -0.074 30.205 30.300 -0.034 0.000 1.109 210 R HN -0.009 nan 8.270 nan 0.000 0.432 211 K N -0.271 120.111 120.400 -0.030 0.000 2.208 211 K HA 0.533 4.856 4.320 0.005 0.000 0.240 211 K C -2.645 173.928 176.600 -0.045 0.000 1.088 211 K CA -2.301 53.973 56.287 -0.022 0.000 0.902 211 K CB 0.713 33.188 32.500 -0.041 0.000 1.355 211 K HN 0.106 nan 8.250 nan 0.000 0.526 212 P HA -0.086 nan 4.420 nan 0.000 0.265 212 P C 0.294 177.477 177.300 -0.195 0.000 1.193 212 P CA 0.163 63.183 63.100 -0.132 0.000 0.765 212 P CB 0.391 31.904 31.700 -0.312 0.000 0.823 213 L N 3.256 124.364 121.223 -0.190 0.000 2.291 213 L HA 0.087 4.429 4.340 0.005 0.000 0.214 213 L C 0.270 176.833 176.870 -0.513 0.000 1.120 213 L CA 1.893 56.520 54.840 -0.354 0.000 0.799 213 L CB -0.500 41.330 42.059 -0.382 0.000 0.925 213 L HN 0.394 nan 8.230 nan 0.000 0.446 214 F N -0.478 119.374 119.950 -0.162 0.000 2.790 214 F HA 0.112 4.642 4.527 0.004 0.000 0.347 214 F C 0.930 176.565 175.800 -0.274 0.000 1.252 214 F CA -1.118 56.792 58.000 -0.149 0.000 1.109 214 F CB 0.199 39.189 39.000 -0.017 0.000 1.205 214 F HN 0.067 nan 8.300 nan 0.000 0.510 215 C N 0.028 119.096 119.300 -0.387 0.000 2.648 215 C HA 0.766 5.229 4.460 0.005 0.000 0.419 215 C C 1.060 175.543 174.990 -0.845 0.000 1.352 215 C CA 0.561 58.928 59.018 -1.084 0.000 1.816 215 C CB -0.058 26.476 27.740 -2.009 0.000 2.598 215 C HN 0.709 nan 8.230 nan 0.000 0.598 216 G N 2.132 110.464 108.800 -0.780 0.000 3.409 216 G HA2 0.414 4.377 3.960 0.005 0.000 0.168 216 G HA3 0.414 4.377 3.960 0.005 0.000 0.168 216 G C 0.048 174.941 174.900 -0.012 0.000 1.403 216 G CA 0.840 45.746 45.100 -0.324 0.000 1.195 216 G HN 0.803 nan 8.290 nan 0.000 0.751 217 N N -1.377 117.428 118.700 0.174 0.000 2.619 217 N HA -0.072 4.671 4.740 0.005 0.000 0.363 217 N C 0.402 175.995 175.510 0.139 0.000 0.551 217 N CA 0.700 53.910 53.050 0.267 0.000 1.663 217 N CB -0.322 38.274 38.487 0.181 0.000 1.417 217 N HN 0.561 nan 8.380 nan 0.000 1.873 218 S N 1.463 117.206 115.700 0.072 0.000 2.561 218 S HA -0.024 4.448 4.470 0.005 0.000 0.294 218 S C 1.011 175.620 174.600 0.015 0.000 1.294 218 S CA 0.590 58.810 58.200 0.035 0.000 1.055 218 S CB 0.672 63.885 63.200 0.021 0.000 0.819 218 S HN 0.324 nan 8.310 nan 0.000 0.503 219 E N 4.041 124.239 120.200 -0.003 0.000 2.049 219 E HA -0.097 4.256 4.350 0.005 0.000 0.198 219 E C 2.329 178.888 176.600 -0.067 0.000 1.007 219 E CA 2.045 58.425 56.400 -0.033 0.000 0.809 219 E CB -0.814 28.862 29.700 -0.039 0.000 0.749 219 E HN 0.785 nan 8.360 nan 0.000 0.450 220 A N 0.812 123.603 122.820 -0.049 0.000 1.930 220 A HA -0.211 4.112 4.320 0.005 0.000 0.217 220 A C 2.015 179.564 177.584 -0.058 0.000 1.175 220 A CA 1.791 53.796 52.037 -0.054 0.000 0.627 220 A CB -0.689 18.308 19.000 -0.005 0.000 0.815 220 A HN 0.269 nan 8.150 nan 0.000 0.443 221 D N -0.640 119.741 120.400 -0.031 0.000 2.104 221 D HA -0.246 4.397 4.640 0.005 0.000 0.194 221 D C 2.086 178.339 176.300 -0.078 0.000 0.994 221 D CA 1.911 55.894 54.000 -0.030 0.000 0.830 221 D CB -0.241 40.555 40.800 -0.006 0.000 0.959 221 D HN 0.598 nan 8.370 nan 0.000 0.452 222 Q N -0.498 119.247 119.800 -0.091 0.000 2.119 222 Q HA -0.073 4.270 4.340 0.005 0.000 0.201 222 Q C 2.445 178.259 176.000 -0.311 0.000 0.972 222 Q CA 0.740 56.450 55.803 -0.154 0.000 0.847 222 Q CB -0.216 28.482 28.738 -0.067 0.000 0.903 222 Q HN 0.413 nan 8.270 nan 0.000 0.433 223 L N -0.286 120.755 121.223 -0.303 0.000 2.012 223 L HA -0.144 4.199 4.340 0.005 0.000 0.210 223 L C 2.144 178.638 176.870 -0.626 0.000 1.073 223 L CA 1.725 56.262 54.840 -0.505 0.000 0.748 223 L CB -0.645 41.178 42.059 -0.393 0.000 0.891 223 L HN 0.460 nan 8.230 nan 0.000 0.431 224 G N -0.901 107.730 108.800 -0.282 0.000 2.394 224 G HA2 -0.267 3.695 3.960 0.005 0.000 0.215 224 G HA3 -0.267 3.695 3.960 0.005 0.000 0.215 224 G C 1.605 176.447 174.900 -0.096 0.000 1.165 224 G CA 0.670 45.725 45.100 -0.073 0.000 0.784 224 G HN 0.265 nan 8.290 nan 0.000 0.535 225 K N -0.085 120.213 120.400 -0.169 0.000 2.044 225 K HA -0.084 4.239 4.320 0.005 0.000 0.210 225 K C 2.418 178.787 176.600 -0.384 0.000 1.049 225 K CA 1.320 57.514 56.287 -0.155 0.000 0.927 225 K CB -0.266 32.144 32.500 -0.150 0.000 0.713 225 K HN 0.373 nan 8.250 nan 0.000 0.443 226 I N -0.226 119.855 120.570 -0.814 0.000 2.179 226 I HA -0.278 3.895 4.170 0.005 0.000 0.242 226 I C 1.910 177.912 176.117 -0.192 0.000 1.088 226 I CA 1.411 62.129 61.300 -0.971 0.000 1.357 226 I CB -0.299 37.242 38.000 -0.766 0.000 1.051 226 I HN 0.151 nan 8.210 nan 0.000 0.409 227 F N 1.079 120.940 119.950 -0.148 0.000 2.250 227 F HA -0.277 4.254 4.527 0.005 0.000 0.301 227 F C 2.196 178.014 175.800 0.029 0.000 1.077 227 F CA 0.589 58.560 58.000 -0.048 0.000 1.348 227 F CB -0.400 38.569 39.000 -0.051 0.000 1.040 227 F HN 0.178 nan 8.300 nan 0.000 0.509 228 D N 0.537 121.072 120.400 0.226 0.000 2.133 228 D HA -0.210 4.433 4.640 0.005 0.000 0.195 228 D C 2.157 178.578 176.300 0.201 0.000 0.997 228 D CA 1.138 55.251 54.000 0.189 0.000 0.840 228 D CB -0.423 40.482 40.800 0.175 0.000 0.947 228 D HN 0.296 nan 8.370 nan 0.000 0.452 229 L N -0.666 120.729 121.223 0.287 0.000 2.145 229 L HA 0.034 4.376 4.340 0.005 0.000 0.201 229 L C 2.075 179.078 176.870 0.222 0.000 1.075 229 L CA 0.362 55.356 54.840 0.257 0.000 0.773 229 L CB 0.075 42.350 42.059 0.361 0.000 0.936 229 L HN -0.078 nan 8.230 nan 0.000 0.451 230 I N 0.124 120.865 120.570 0.284 0.000 2.333 230 I HA 0.162 4.335 4.170 0.005 0.000 0.246 230 I C 0.720 176.958 176.117 0.202 0.000 1.106 230 I CA 1.125 62.583 61.300 0.262 0.000 1.411 230 I CB -0.015 38.199 38.000 0.355 0.000 1.082 230 I HN 0.322 nan 8.210 nan 0.000 0.420 231 G N 0.834 109.755 108.800 0.201 0.000 3.233 231 G HA2 -0.143 3.820 3.960 0.005 0.000 0.686 231 G HA3 -0.143 3.820 3.960 0.005 0.000 0.686 231 G C -0.520 174.372 174.900 -0.014 0.000 1.153 231 G CA -0.355 44.799 45.100 0.091 0.000 0.853 231 G HN 0.345 nan 8.290 nan 0.000 0.582 232 L N 4.157 125.228 121.223 -0.255 0.000 2.615 232 L HA 0.327 4.670 4.340 0.005 0.000 0.271 232 L C -1.436 175.254 176.870 -0.300 0.000 1.183 232 L CA -1.157 53.265 54.840 -0.696 0.000 0.933 232 L CB 0.547 42.181 42.059 -0.709 0.000 1.199 232 L HN 0.346 nan 8.230 nan 0.000 0.487 233 P HA 0.222 nan 4.420 nan 0.000 0.276 233 P C -2.459 174.878 177.300 0.062 0.000 1.235 233 P CA -0.991 62.203 63.100 0.158 0.000 0.772 233 P CB 0.542 32.518 31.700 0.459 0.000 0.871 234 P HA 0.210 nan 4.420 nan 0.000 0.276 234 P C -0.333 176.982 177.300 0.026 0.000 1.252 234 P CA -0.288 62.753 63.100 -0.098 0.000 0.802 234 P CB 0.770 32.427 31.700 -0.072 0.000 1.035 235 E N 0.173 120.351 120.200 -0.038 0.000 2.422 235 E HA 0.043 4.395 4.350 0.005 0.000 0.260 235 E C 0.445 177.081 176.600 0.059 0.000 1.108 235 E CA 0.469 56.905 56.400 0.060 0.000 0.943 235 E CB -0.213 29.489 29.700 0.003 0.000 0.961 235 E HN 0.311 nan 8.360 nan 0.000 0.443 236 D N 0.873 121.319 120.400 0.077 0.000 2.325 236 D HA -0.015 4.628 4.640 0.005 0.000 0.225 236 D C -0.517 175.880 176.300 0.163 0.000 1.096 236 D CA 0.174 54.235 54.000 0.101 0.000 0.844 236 D CB 0.072 40.906 40.800 0.056 0.000 0.925 236 D HN 0.258 nan 8.370 nan 0.000 0.513 237 D N 0.587 121.122 120.400 0.225 0.000 2.767 237 D HA -0.012 4.630 4.640 0.005 0.000 0.231 237 D C -0.376 176.237 176.300 0.522 0.000 1.105 237 D CA 0.219 54.388 54.000 0.282 0.000 1.024 237 D CB -0.103 40.887 40.800 0.316 0.000 1.123 237 D HN 0.294 nan 8.370 nan 0.000 0.470 238 W N 2.854 124.218 121.300 0.108 0.000 3.089 238 W HA 0.151 4.814 4.660 0.005 0.000 0.333 238 W C -2.540 174.020 176.519 0.068 0.000 1.053 238 W CA -1.115 56.318 57.345 0.147 0.000 1.257 238 W CB 1.991 31.515 29.460 0.106 0.000 1.281 238 W HN 0.051 nan 8.180 nan 0.000 0.427 239 P HA 0.607 nan 4.420 nan 0.000 0.336 239 P C -0.593 176.702 177.300 -0.009 0.000 1.288 239 P CA -0.321 62.759 63.100 -0.033 0.000 0.766 239 P CB 1.856 33.485 31.700 -0.119 0.000 1.461 240 R N -1.628 118.860 120.500 -0.020 0.000 3.084 240 R HA 0.506 4.849 4.340 0.005 0.000 0.234 240 R C -0.407 175.876 176.300 -0.029 0.000 1.433 240 R CA -0.540 55.557 56.100 -0.005 0.000 1.053 240 R CB 0.184 30.489 30.300 0.008 0.000 1.449 240 R HN 0.343 nan 8.270 nan 0.000 0.505 241 D N -1.328 119.060 120.400 -0.020 0.000 2.153 241 D HA 0.148 4.791 4.640 0.005 0.000 0.388 241 D C -1.012 175.283 176.300 -0.008 0.000 1.014 241 D CA 0.146 54.143 54.000 -0.006 0.000 0.906 241 D CB 1.206 42.005 40.800 -0.003 0.000 1.552 241 D HN 0.108 nan 8.370 nan 0.000 0.522 242 V N -0.564 119.341 119.914 -0.014 0.000 3.160 242 V HA 0.636 4.759 4.120 0.005 0.000 0.310 242 V C -0.986 175.097 176.094 -0.017 0.000 1.181 242 V CA -0.226 62.067 62.300 -0.012 0.000 1.047 242 V CB 2.016 33.835 31.823 -0.007 0.000 1.068 242 V HN 0.146 nan 8.190 nan 0.000 0.441 243 S N 2.927 118.618 115.700 -0.014 0.000 4.012 243 S HA -0.132 4.341 4.470 0.005 0.000 0.494 243 S C -0.095 174.493 174.600 -0.019 0.000 0.810 243 S CA 0.480 58.670 58.200 -0.016 0.000 1.309 243 S CB -1.424 61.765 63.200 -0.019 0.000 0.822 243 S HN 1.355 nan 8.310 nan 0.000 0.644 244 L N -1.105 120.108 121.223 -0.015 0.000 3.854 244 L HA -0.158 4.184 4.340 0.005 0.000 0.460 244 L C -1.435 175.416 176.870 -0.031 0.000 1.228 244 L CA 0.481 55.310 54.840 -0.018 0.000 0.760 244 L CB -0.665 41.387 42.059 -0.011 0.000 1.597 244 L HN 0.431 nan 8.230 nan 0.000 0.852 245 P HA 0.041 nan 4.420 nan 0.000 0.241 245 P C 0.312 177.590 177.300 -0.037 0.000 1.760 245 P CA -0.107 62.973 63.100 -0.034 0.000 1.081 245 P CB 0.158 31.845 31.700 -0.023 0.000 1.975 246 R N 1.138 121.604 120.500 -0.057 0.000 2.583 246 R HA 0.167 4.510 4.340 0.005 0.000 0.274 246 R C 1.301 177.601 176.300 0.000 0.000 0.998 246 R CA 0.658 56.692 56.100 -0.110 0.000 1.081 246 R CB 0.331 30.555 30.300 -0.126 0.000 0.940 246 R HN 0.349 nan 8.270 nan 0.000 0.413 247 G N 0.698 109.462 108.800 -0.059 0.000 2.535 247 G HA2 0.367 4.330 3.960 0.005 0.000 0.282 247 G HA3 0.367 4.330 3.960 0.005 0.000 0.282 247 G C -0.724 174.276 174.900 0.166 0.000 1.350 247 G CA -0.274 44.934 45.100 0.181 0.000 1.039 247 G HN 0.697 nan 8.290 nan 0.000 0.509 248 A N -0.677 122.203 122.820 0.099 0.000 2.476 248 A HA 0.486 4.809 4.320 0.005 0.000 0.275 248 A C 0.290 177.969 177.584 0.157 0.000 1.133 248 A CA -0.126 51.920 52.037 0.014 0.000 0.797 248 A CB -0.186 18.479 19.000 -0.559 0.000 1.081 248 A HN 0.466 nan 8.150 nan 0.000 0.510 249 F N 2.648 122.636 119.950 0.062 0.000 2.387 249 F HA 0.229 4.759 4.527 0.004 0.000 0.278 249 F C -1.383 174.418 175.800 0.003 0.000 1.010 249 F CA -0.194 57.822 58.000 0.027 0.000 1.236 249 F CB -1.239 37.793 39.000 0.054 0.000 1.137 249 F HN 0.318 nan 8.300 nan 0.000 0.604 250 P HA 0.279 nan 4.420 nan 0.000 0.292 250 P C -2.684 174.636 177.300 0.033 0.000 1.326 250 P CA -1.328 61.832 63.100 0.100 0.000 0.787 250 P CB 0.726 32.500 31.700 0.123 0.000 0.903 251 P HA 0.361 nan 4.420 nan 0.000 0.293 251 P C -0.434 176.830 177.300 -0.060 0.000 1.313 251 P CA -0.360 62.695 63.100 -0.075 0.000 0.787 251 P CB 1.717 33.372 31.700 -0.074 0.000 0.910 252 R N 1.345 121.792 120.500 -0.088 0.000 3.003 252 R HA 0.888 5.231 4.340 0.005 0.000 0.251 252 R C 0.003 176.272 176.300 -0.053 0.000 1.265 252 R CA -1.066 55.007 56.100 -0.046 0.000 1.026 252 R CB 1.060 31.360 30.300 -0.001 0.000 1.307 252 R HN 0.523 nan 8.270 nan 0.000 0.475 253 G N 0.315 109.107 108.800 -0.014 0.000 2.798 253 G HA2 0.565 4.528 3.960 0.005 0.000 0.286 253 G HA3 0.565 4.528 3.960 0.005 0.000 0.286 253 G C -2.764 172.153 174.900 0.028 0.000 1.389 253 G CA -1.315 43.783 45.100 -0.004 0.000 0.894 253 G HN 0.324 nan 8.290 nan 0.000 0.488 254 P HA 0.286 nan 4.420 nan 0.000 0.281 254 P C -0.610 176.720 177.300 0.050 0.000 1.286 254 P CA -0.239 62.894 63.100 0.055 0.000 0.772 254 P CB 1.305 33.036 31.700 0.051 0.000 0.862 255 R N 4.927 125.465 120.500 0.063 0.000 2.474 255 R HA 0.520 4.863 4.340 0.005 0.000 0.295 255 R C -2.333 173.989 176.300 0.037 0.000 0.980 255 R CA -2.143 53.986 56.100 0.048 0.000 0.934 255 R CB 0.503 30.838 30.300 0.058 0.000 1.101 255 R HN 0.246 nan 8.270 nan 0.000 0.469 256 P HA -0.074 nan 4.420 nan 0.000 0.267 256 P C 0.236 177.525 177.300 -0.018 0.000 1.200 256 P CA -0.218 62.881 63.100 -0.001 0.000 0.772 256 P CB 0.804 32.498 31.700 -0.010 0.000 0.855 257 V N 2.747 122.639 119.914 -0.037 0.000 2.231 257 V HA -0.210 3.913 4.120 0.005 0.000 0.240 257 V C 2.419 178.443 176.094 -0.115 0.000 1.039 257 V CA 1.774 64.028 62.300 -0.077 0.000 0.998 257 V CB -1.270 30.496 31.823 -0.094 0.000 0.639 257 V HN 0.645 nan 8.190 nan 0.000 0.451 258 Q N 1.915 121.642 119.800 -0.122 0.000 2.389 258 Q HA -0.237 4.105 4.340 0.005 0.000 0.213 258 Q C 2.087 178.025 176.000 -0.103 0.000 0.989 258 Q CA 2.247 57.969 55.803 -0.136 0.000 0.891 258 Q CB -1.376 27.295 28.738 -0.111 0.000 0.923 258 Q HN 0.778 nan 8.270 nan 0.000 0.455 259 S N 1.095 116.749 115.700 -0.077 0.000 2.444 259 S HA -0.183 4.289 4.470 0.005 0.000 0.225 259 S C 1.903 176.461 174.600 -0.070 0.000 1.042 259 S CA 1.645 59.810 58.200 -0.058 0.000 1.132 259 S CB -1.108 62.069 63.200 -0.038 0.000 1.099 259 S HN 0.267 nan 8.310 nan 0.000 0.417 260 V N 2.133 121.997 119.914 -0.083 0.000 3.636 260 V HA 0.296 4.419 4.120 0.005 0.000 0.279 260 V C 0.037 176.055 176.094 -0.126 0.000 1.263 260 V CA 0.580 62.822 62.300 -0.097 0.000 1.182 260 V CB -0.476 31.286 31.823 -0.101 0.000 0.955 260 V HN 0.604 nan 8.190 nan 0.000 0.443 261 V N -0.486 119.344 119.914 -0.139 0.000 2.482 261 V HA 0.680 4.803 4.120 0.005 0.000 0.295 261 V C -2.956 173.054 176.094 -0.141 0.000 1.026 261 V CA -2.265 59.938 62.300 -0.161 0.000 0.856 261 V CB 1.754 33.427 31.823 -0.250 0.000 1.001 261 V HN 0.192 nan 8.190 nan 0.000 0.424 262 P HA 0.621 nan 4.420 nan 0.000 0.262 262 P C -0.864 176.441 177.300 0.009 0.000 1.579 262 P CA 0.028 63.101 63.100 -0.045 0.000 1.111 262 P CB 1.113 32.801 31.700 -0.021 0.000 1.386 263 E N 3.118 123.297 120.200 -0.036 0.000 2.343 263 E HA 0.328 4.680 4.350 0.005 0.000 0.286 263 E C -0.531 175.932 176.600 -0.230 0.000 0.915 263 E CA -0.710 55.609 56.400 -0.134 0.000 0.784 263 E CB 1.280 30.939 29.700 -0.069 0.000 1.251 263 E HN 0.147 nan 8.360 nan 0.000 0.407 264 M N 2.219 121.608 119.600 -0.352 0.000 2.248 264 M HA 0.147 4.629 4.480 0.005 0.000 0.337 264 M C 0.680 176.876 176.300 -0.172 0.000 1.121 264 M CA 0.613 55.666 55.300 -0.410 0.000 1.155 264 M CB 0.278 32.592 32.600 -0.477 0.000 1.514 264 M HN 0.659 nan 8.290 nan 0.000 0.452 265 E N 1.402 121.568 120.200 -0.057 0.000 3.136 265 E HA -0.030 4.323 4.350 0.005 0.000 0.271 265 E C 0.981 177.595 176.600 0.023 0.000 1.454 265 E CA -0.334 56.108 56.400 0.070 0.000 1.194 265 E CB 0.672 30.547 29.700 0.291 0.000 1.175 265 E HN 0.506 nan 8.360 nan 0.000 0.726 266 E N -0.056 120.180 120.200 0.061 0.000 2.033 266 E HA -0.180 4.173 4.350 0.005 0.000 0.199 266 E C 2.033 178.651 176.600 0.030 0.000 1.011 266 E CA 1.742 58.165 56.400 0.038 0.000 0.815 266 E CB -0.497 29.232 29.700 0.048 0.000 0.755 266 E HN 0.262 nan 8.360 nan 0.000 0.451 267 S N 0.361 116.103 115.700 0.070 0.000 2.404 267 S HA 0.057 4.529 4.470 0.005 0.000 0.223 267 S C 2.114 176.639 174.600 -0.125 0.000 1.040 267 S CA 0.601 58.834 58.200 0.056 0.000 0.957 267 S CB -0.401 62.860 63.200 0.101 0.000 0.826 267 S HN 0.477 nan 8.310 nan 0.000 0.491 268 G N 1.884 110.410 108.800 -0.457 0.000 2.550 268 G HA2 -0.228 3.735 3.960 0.005 0.000 0.222 268 G HA3 -0.228 3.735 3.960 0.005 0.000 0.222 268 G C 1.436 176.096 174.900 -0.401 0.000 1.113 268 G CA 1.232 45.787 45.100 -0.908 0.000 0.748 268 G HN 0.584 nan 8.290 nan 0.000 0.585 269 A N -0.174 122.499 122.820 -0.246 0.000 1.855 269 A HA 0.023 4.346 4.320 0.005 0.000 0.213 269 A C 2.410 179.948 177.584 -0.076 0.000 1.195 269 A CA 1.695 53.632 52.037 -0.167 0.000 0.610 269 A CB -0.301 18.627 19.000 -0.120 0.000 0.837 269 A HN 0.314 nan 8.150 nan 0.000 0.444 270 Q N -0.764 119.021 119.800 -0.024 0.000 2.167 270 Q HA -0.120 4.223 4.340 0.005 0.000 0.202 270 Q C 2.008 178.026 176.000 0.030 0.000 0.970 270 Q CA 1.122 56.944 55.803 0.033 0.000 0.855 270 Q CB -0.535 28.255 28.738 0.087 0.000 0.911 270 Q HN 0.540 nan 8.270 nan 0.000 0.438 271 L N 0.585 121.831 121.223 0.038 0.000 2.023 271 L HA -0.090 4.253 4.340 0.005 0.000 0.205 271 L C 2.063 178.937 176.870 0.007 0.000 1.073 271 L CA 1.152 55.968 54.840 -0.040 0.000 0.745 271 L CB -0.910 41.180 42.059 0.051 0.000 0.900 271 L HN 0.176 nan 8.230 nan 0.000 0.435 272 L N -0.824 120.465 121.223 0.110 0.000 2.261 272 L HA -0.195 4.147 4.340 0.005 0.000 0.216 272 L C 2.147 179.037 176.870 0.032 0.000 1.114 272 L CA 1.646 56.570 54.840 0.141 0.000 0.777 272 L CB -0.684 41.413 42.059 0.064 0.000 0.910 272 L HN 0.312 nan 8.230 nan 0.000 0.440 273 L N -1.179 120.057 121.223 0.021 0.000 2.068 273 L HA -0.154 4.188 4.340 0.005 0.000 0.204 273 L C 2.469 179.380 176.870 0.069 0.000 1.076 273 L CA 1.174 56.043 54.840 0.048 0.000 0.753 273 L CB -0.353 41.733 42.059 0.045 0.000 0.910 273 L HN 0.271 nan 8.230 nan 0.000 0.439 274 E N -0.199 120.019 120.200 0.029 0.000 2.070 274 E HA -0.285 4.068 4.350 0.005 0.000 0.197 274 E C 2.272 178.906 176.600 0.056 0.000 1.004 274 E CA 1.606 58.019 56.400 0.023 0.000 0.805 274 E CB -0.127 29.531 29.700 -0.069 0.000 0.744 274 E HN 0.399 nan 8.360 nan 0.000 0.451 275 M N 0.356 119.975 119.600 0.032 0.000 2.115 275 M HA -0.195 4.288 4.480 0.005 0.000 0.258 275 M C 1.285 177.656 176.300 0.118 0.000 1.071 275 M CA 1.387 56.720 55.300 0.055 0.000 1.100 275 M CB -0.409 32.206 32.600 0.026 0.000 1.292 275 M HN 0.084 nan 8.290 nan 0.000 0.415 276 L N 1.294 122.546 121.223 0.049 0.000 2.648 276 L HA 0.151 4.494 4.340 0.005 0.000 0.238 276 L C -0.131 177.003 176.870 0.439 0.000 1.316 276 L CA -0.455 54.429 54.840 0.074 0.000 1.241 276 L CB -1.035 40.785 42.059 -0.397 0.000 1.499 276 L HN 0.148 nan 8.230 nan 0.000 0.411 277 T N -0.419 114.400 114.554 0.443 0.000 2.899 277 T HA 0.082 4.435 4.350 0.005 0.000 0.284 277 T C 0.696 175.703 174.700 0.511 0.000 1.004 277 T CA -0.328 62.016 62.100 0.407 0.000 1.043 277 T CB 1.712 70.733 68.868 0.256 0.000 1.013 277 T HN 0.224 nan 8.240 nan 0.000 0.518 278 F N 1.870 121.959 119.950 0.232 0.000 2.149 278 F HA 0.131 4.661 4.527 0.004 0.000 0.294 278 F C 1.253 177.077 175.800 0.040 0.000 1.095 278 F CA 0.440 58.485 58.000 0.076 0.000 1.276 278 F CB -0.303 38.767 39.000 0.116 0.000 1.023 278 F HN 0.425 nan 8.300 nan 0.000 0.480 279 N N 2.207 120.886 118.700 -0.035 0.000 2.427 279 N HA 0.026 4.769 4.740 0.005 0.000 0.269 279 N C -2.124 173.384 175.510 -0.003 0.000 1.235 279 N CA -1.508 51.468 53.050 -0.123 0.000 0.934 279 N CB 0.984 39.482 38.487 0.018 0.000 1.121 279 N HN 0.027 nan 8.380 nan 0.000 0.480 280 P HA -0.052 nan 4.420 nan 0.000 0.222 280 P C 0.341 177.683 177.300 0.070 0.000 1.147 280 P CA 1.150 64.274 63.100 0.039 0.000 0.790 280 P CB 0.280 31.977 31.700 -0.005 0.000 0.780 281 H N 0.644 119.699 119.070 -0.025 0.000 2.294 281 H HA -0.012 4.547 4.556 0.005 0.000 0.306 281 H C 1.538 176.879 175.328 0.022 0.000 1.065 281 H CA 1.370 57.417 56.048 -0.002 0.000 1.343 281 H CB -0.728 29.028 29.762 -0.010 0.000 1.396 281 H HN 0.197 nan 8.280 nan 0.000 0.506 282 K N 1.260 121.759 120.400 0.166 0.000 2.591 282 K HA 0.065 4.388 4.320 0.005 0.000 0.197 282 K C 1.066 177.729 176.600 0.106 0.000 1.026 282 K CA -0.030 56.325 56.287 0.114 0.000 1.127 282 K CB 0.595 33.157 32.500 0.103 0.000 0.871 282 K HN -0.011 nan 8.250 nan 0.000 0.507 283 R N 1.131 121.696 120.500 0.108 0.000 2.951 283 R HA 0.262 4.605 4.340 0.005 0.000 0.141 283 R C 0.068 176.419 176.300 0.085 0.000 0.691 283 R CA 0.243 56.414 56.100 0.117 0.000 1.548 283 R CB 0.116 30.489 30.300 0.122 0.000 0.559 283 R HN 0.339 nan 8.270 nan 0.000 0.572 284 I N -0.501 120.117 120.570 0.080 0.000 2.740 284 I HA 0.298 4.470 4.170 0.005 0.000 0.303 284 I C -0.869 175.280 176.117 0.053 0.000 1.044 284 I CA -0.703 60.623 61.300 0.044 0.000 1.064 284 I CB 2.308 40.312 38.000 0.008 0.000 1.249 284 I HN 0.552 nan 8.210 nan 0.000 0.433 285 S N 4.067 119.796 115.700 0.048 0.000 2.586 285 S HA 0.333 4.806 4.470 0.005 0.000 0.274 285 S C 0.962 175.595 174.600 0.055 0.000 1.281 285 S CA -0.166 58.077 58.200 0.072 0.000 1.035 285 S CB 1.729 64.991 63.200 0.103 0.000 0.962 285 S HN 0.742 nan 8.310 nan 0.000 0.512 286 A N 1.593 124.443 122.820 0.051 0.000 2.070 286 A HA -0.046 4.277 4.320 0.005 0.000 0.220 286 A C 1.448 179.054 177.584 0.037 0.000 1.159 286 A CA 1.341 53.356 52.037 -0.036 0.000 0.656 286 A CB -0.466 18.422 19.000 -0.187 0.000 0.800 286 A HN 0.773 nan 8.150 nan 0.000 0.453 287 F N -0.386 119.539 119.950 -0.043 0.000 2.399 287 F HA 0.174 4.704 4.527 0.005 0.000 0.282 287 F C 2.233 178.031 175.800 -0.003 0.000 1.027 287 F CA 0.600 58.589 58.000 -0.019 0.000 1.333 287 F CB -0.122 38.880 39.000 0.003 0.000 1.132 287 F HN 0.038 nan 8.300 nan 0.000 0.590 288 R N 0.490 121.049 120.500 0.098 0.000 2.105 288 R HA -0.158 4.184 4.340 0.005 0.000 0.239 288 R C 2.350 178.610 176.300 -0.066 0.000 1.135 288 R CA 1.313 57.420 56.100 0.011 0.000 0.967 288 R CB -0.874 29.468 30.300 0.070 0.000 0.861 288 R HN 0.380 nan 8.270 nan 0.000 0.442 289 A N 1.359 124.138 122.820 -0.068 0.000 1.865 289 A HA -0.149 4.174 4.320 0.005 0.000 0.217 289 A C 2.024 179.552 177.584 -0.093 0.000 1.191 289 A CA 1.074 53.058 52.037 -0.089 0.000 0.623 289 A CB -0.623 18.322 19.000 -0.091 0.000 0.826 289 A HN 0.308 nan 8.150 nan 0.000 0.444 290 L N -0.109 121.012 121.223 -0.169 0.000 2.784 290 L HA -0.116 4.227 4.340 0.005 0.000 0.247 290 L C 0.977 177.704 176.870 -0.238 0.000 1.162 290 L CA 1.111 55.828 54.840 -0.206 0.000 0.881 290 L CB -0.285 41.623 42.059 -0.253 0.000 1.032 290 L HN 0.764 nan 8.230 nan 0.000 0.446 291 Q N -2.521 117.169 119.800 -0.183 0.000 2.155 291 Q HA 0.124 4.467 4.340 0.005 0.000 0.278 291 Q C -0.125 175.884 176.000 0.016 0.000 0.851 291 Q CA -0.365 55.362 55.803 -0.127 0.000 1.052 291 Q CB -0.181 28.416 28.738 -0.235 0.000 1.307 291 Q HN 0.370 nan 8.270 nan 0.000 0.403 292 H N 0.348 119.391 119.070 -0.045 0.000 2.544 292 H HA 0.226 4.785 4.556 0.005 0.000 0.365 292 H C 0.533 175.888 175.328 0.045 0.000 1.268 292 H CA 0.261 56.316 56.048 0.011 0.000 1.400 292 H CB 1.425 31.209 29.762 0.037 0.000 1.538 292 H HN 0.258 nan 8.280 nan 0.000 0.597 293 S N 1.860 117.283 115.700 -0.462 0.000 2.392 293 S HA -0.259 4.213 4.470 0.005 0.000 0.232 293 S C 1.679 176.191 174.600 -0.146 0.000 1.041 293 S CA 1.385 59.394 58.200 -0.318 0.000 1.026 293 S CB -0.464 62.498 63.200 -0.397 0.000 0.845 293 S HN 0.621 nan 8.310 nan 0.000 0.465 294 Y N 2.222 122.355 120.300 -0.278 0.000 2.403 294 Y HA 0.055 4.608 4.550 0.005 0.000 0.291 294 Y C 0.864 176.761 175.900 -0.005 0.000 1.143 294 Y CA 0.063 58.135 58.100 -0.047 0.000 1.257 294 Y CB -0.467 38.054 38.460 0.102 0.000 0.984 294 Y HN 0.095 nan 8.280 nan 0.000 0.550 295 L N 0.000 121.244 121.223 0.035 0.000 2.949 295 L HA 0.000 4.343 4.340 0.005 0.000 0.249 295 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 295 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502