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 1qcg_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.137 176.094 0.072 0.000 1.182 1 V CA 0.000 62.352 62.300 0.086 0.000 1.235 1 V CB 0.000 31.900 31.823 0.128 0.000 1.184 2 N N 5.517 124.259 118.700 0.070 0.000 2.466 2 N HA 0.331 nan 4.740 nan 0.000 0.294 2 N C -1.568 173.992 175.510 0.083 0.000 1.129 2 N CA -0.952 52.138 53.050 0.066 0.000 0.931 2 N CB 2.489 41.008 38.487 0.053 0.000 1.193 2 N HN 0.343 8.765 8.380 0.070 0.000 0.500 3 T N -1.211 113.395 114.554 0.086 0.000 2.829 3 T HA 0.500 nan 4.350 nan 0.000 0.280 3 T C -0.389 174.383 174.700 0.121 0.000 0.999 3 T CA -1.779 60.385 62.100 0.107 0.000 0.983 3 T CB 1.388 70.318 68.868 0.103 0.000 0.968 3 T HN 0.148 8.434 8.240 0.077 0.000 0.446 4 I N 7.855 128.523 120.570 0.162 0.000 2.321 4 I HA 0.313 nan 4.170 nan 0.000 0.291 4 I C -0.965 175.303 176.117 0.251 0.000 0.998 4 I CA -2.294 59.135 61.300 0.216 0.000 1.227 4 I CB 0.455 38.613 38.000 0.264 0.000 1.368 4 I HN 0.843 9.052 8.210 0.172 0.104 0.466 5 I N 7.240 127.934 120.570 0.206 0.000 2.315 5 I HA 0.162 nan 4.170 nan 0.000 0.291 5 I C -1.399 174.829 176.117 0.185 0.000 1.006 5 I CA -0.662 60.733 61.300 0.159 0.000 1.265 5 I CB 0.423 38.485 38.000 0.104 0.000 1.387 5 I HN 0.243 8.564 8.210 0.185 0.000 0.475 6 Y N 10.449 130.697 120.300 -0.086 0.000 2.326 6 Y HA 0.202 nan 4.550 nan 0.000 0.331 6 Y C -2.674 173.139 175.900 -0.144 0.000 0.962 6 Y CA -1.895 56.063 58.100 -0.237 0.000 1.167 6 Y CB 2.961 40.911 38.460 -0.850 0.000 1.148 6 Y HN 0.896 9.235 8.280 0.098 0.000 0.463 7 N N 8.247 126.634 118.700 -0.521 0.000 2.415 7 N HA 0.013 nan 4.740 nan 0.000 0.250 7 N C 0.426 175.483 175.510 -0.754 0.000 1.127 7 N CA -0.525 52.252 53.050 -0.455 0.000 0.945 7 N CB -0.075 38.271 38.487 -0.235 0.000 1.196 7 N HN 0.452 8.623 8.380 -0.349 0.000 0.499 8 V N 5.396 124.957 119.914 -0.587 0.000 2.379 8 V HA -0.215 nan 4.120 nan 0.000 0.245 8 V C 0.796 176.746 176.094 -0.240 0.000 1.044 8 V CA 3.009 65.049 62.300 -0.434 0.000 1.036 8 V CB -0.358 31.355 31.823 -0.184 0.000 0.664 8 V HN 0.323 8.174 8.190 -0.406 0.095 0.453 9 G N -3.182 105.511 108.800 -0.178 0.000 2.450 9 G HA2 -0.234 nan 3.960 nan 0.000 0.220 9 G HA3 -0.234 nan 3.960 nan 0.000 0.220 9 G C -0.494 174.352 174.900 -0.089 0.000 1.130 9 G CA 0.914 45.947 45.100 -0.113 0.000 0.760 9 G HN -0.489 7.725 8.290 -0.184 -0.034 0.557 10 S N -0.045 115.594 115.700 -0.101 0.000 2.721 10 S HA 0.280 nan 4.470 nan 0.000 0.264 10 S C -1.639 172.945 174.600 -0.028 0.000 1.161 10 S CA -0.791 57.381 58.200 -0.046 0.000 1.113 10 S CB 0.523 63.703 63.200 -0.034 0.000 1.079 10 S HN -0.503 7.934 8.310 -0.154 -0.219 0.479 11 T N 2.668 117.260 114.554 0.062 0.000 2.681 11 T HA 0.481 nan 4.350 nan 0.000 0.296 11 T C -1.900 172.975 174.700 0.291 0.000 1.157 11 T CA -0.902 61.308 62.100 0.184 0.000 1.025 11 T CB 2.608 71.674 68.868 0.330 0.000 1.441 11 T HN -0.114 8.172 8.240 0.077 0.000 0.504 12 T N -3.140 111.568 114.554 0.256 0.000 2.841 12 T HA 0.411 nan 4.350 nan 0.000 0.296 12 T C -0.232 174.190 174.700 -0.462 0.000 1.166 12 T CA -1.722 60.380 62.100 0.005 0.000 1.007 12 T CB 2.786 71.649 68.868 -0.008 0.000 1.253 12 T HN -0.107 8.295 8.240 0.271 0.000 0.511 13 I N -3.220 116.819 120.570 -0.886 0.000 2.614 13 I HA -0.280 nan 4.170 nan 0.000 0.258 13 I C 1.412 177.373 176.117 -0.259 0.000 1.189 13 I CA 2.439 63.193 61.300 -0.911 0.000 1.462 13 I CB -0.080 37.547 38.000 -0.621 0.000 1.092 13 I HN 0.089 7.919 8.210 -0.634 0.000 0.442 14 S N 1.104 116.716 115.700 -0.146 0.000 2.387 14 S HA -0.227 nan 4.470 nan 0.000 0.226 14 S C 1.503 176.133 174.600 0.050 0.000 1.026 14 S CA 3.282 61.463 58.200 -0.031 0.000 0.972 14 S CB -0.563 62.625 63.200 -0.021 0.000 0.814 14 S HN -0.140 8.025 8.310 -0.178 0.038 0.477 15 K N 1.405 121.870 120.400 0.107 0.000 2.217 15 K HA -0.232 nan 4.320 nan 0.000 0.202 15 K C 2.329 179.151 176.600 0.371 0.000 1.051 15 K CA 2.911 59.337 56.287 0.231 0.000 0.952 15 K CB 0.032 32.685 32.500 0.255 0.000 0.736 15 K HN -0.557 7.638 8.250 0.062 0.092 0.453 16 Y N 0.651 121.086 120.300 0.226 0.000 2.163 16 Y HA -0.450 nan 4.550 nan 0.000 0.288 16 Y C 0.886 176.856 175.900 0.117 0.000 1.136 16 Y CA 3.149 61.374 58.100 0.208 0.000 1.147 16 Y CB -0.105 38.522 38.460 0.279 0.000 0.987 16 Y HN -0.261 8.104 8.280 0.315 0.104 0.509 17 A N -2.044 120.799 122.820 0.039 0.000 1.902 17 A HA -0.397 nan 4.320 nan 0.000 0.217 17 A C 2.189 179.724 177.584 -0.081 0.000 1.181 17 A CA 3.369 55.365 52.037 -0.068 0.000 0.623 17 A CB -0.944 18.050 19.000 -0.010 0.000 0.818 17 A HN -0.222 8.007 8.150 0.131 0.000 0.443 18 T N 2.549 117.107 114.554 0.007 0.000 2.821 18 T HA -0.257 nan 4.350 nan 0.000 0.267 18 T C 1.666 176.377 174.700 0.019 0.000 1.046 18 T CA 4.609 66.724 62.100 0.025 0.000 1.139 18 T CB -0.540 68.378 68.868 0.083 0.000 0.871 18 T HN -0.385 7.810 8.240 0.057 0.079 0.454 19 F N 3.030 122.909 119.950 -0.119 0.000 2.046 19 F HA -0.377 nan 4.527 nan 0.000 0.297 19 F C 0.794 176.454 175.800 -0.234 0.000 1.123 19 F CA 2.230 60.121 58.000 -0.181 0.000 1.199 19 F CB -0.210 38.531 39.000 -0.432 0.000 0.972 19 F HN -0.395 7.917 8.300 0.167 0.089 0.474 20 L N -2.107 118.635 121.223 -0.802 0.000 2.083 20 L HA -0.574 nan 4.340 nan 0.000 0.209 20 L C 2.029 178.636 176.870 -0.439 0.000 1.083 20 L CA 3.058 57.419 54.840 -0.798 0.000 0.752 20 L CB -0.830 40.865 42.059 -0.607 0.000 0.899 20 L HN -0.110 7.787 8.230 -0.555 0.000 0.433 21 N N -1.002 117.534 118.700 -0.274 0.000 2.188 21 N HA -0.315 nan 4.740 nan 0.000 0.184 21 N C 2.102 177.528 175.510 -0.140 0.000 1.018 21 N CA 3.411 56.366 53.050 -0.159 0.000 0.858 21 N CB -0.196 38.237 38.487 -0.091 0.000 0.989 21 N HN -0.232 7.903 8.380 -0.251 0.094 0.426 22 D N 0.168 120.481 120.400 -0.146 0.000 2.149 22 D HA -0.191 nan 4.640 nan 0.000 0.201 22 D C 2.314 178.539 176.300 -0.126 0.000 0.972 22 D CA 3.164 57.111 54.000 -0.088 0.000 0.835 22 D CB -0.116 40.674 40.800 -0.016 0.000 0.966 22 D HN -0.208 7.967 8.370 -0.166 0.095 0.476 23 L N -0.171 120.893 121.223 -0.264 0.000 2.093 23 L HA -0.243 nan 4.340 nan 0.000 0.208 23 L C 1.584 178.354 176.870 -0.168 0.000 1.085 23 L CA 2.792 57.481 54.840 -0.251 0.000 0.755 23 L CB -0.145 41.624 42.059 -0.484 0.000 0.904 23 L HN -0.141 7.764 8.230 -0.403 0.084 0.435 24 R N -1.556 118.835 120.500 -0.181 0.000 2.092 24 R HA -0.406 nan 4.340 nan 0.000 0.231 24 R C 2.502 178.765 176.300 -0.062 0.000 1.119 24 R CA 4.233 60.266 56.100 -0.111 0.000 0.970 24 R CB -0.494 29.740 30.300 -0.111 0.000 0.864 24 R HN 0.234 8.361 8.270 -0.237 0.000 0.440 25 N N -0.847 117.816 118.700 -0.063 0.000 2.309 25 N HA -0.255 nan 4.740 nan 0.000 0.182 25 N C 1.400 176.898 175.510 -0.020 0.000 1.018 25 N CA 2.467 55.497 53.050 -0.033 0.000 0.876 25 N CB -0.087 38.383 38.487 -0.030 0.000 0.972 25 N HN -0.324 8.004 8.380 -0.087 0.000 0.434 26 E N -0.828 119.358 120.200 -0.024 0.000 2.190 26 E HA -0.032 nan 4.350 nan 0.000 0.191 26 E C 0.205 176.804 176.600 -0.002 0.000 0.978 26 E CA 1.165 57.561 56.400 -0.006 0.000 0.839 26 E CB -0.109 29.593 29.700 0.003 0.000 0.787 26 E HN -0.476 7.732 8.360 -0.043 0.126 0.473 27 A N -1.807 121.008 122.820 -0.008 0.000 1.898 27 A HA -0.077 nan 4.320 nan 0.000 0.214 27 A C 0.427 178.020 177.584 0.014 0.000 1.183 27 A CA 1.296 53.337 52.037 0.007 0.000 0.622 27 A CB 0.381 19.384 19.000 0.004 0.000 0.824 27 A HN -0.333 7.802 8.150 -0.026 0.000 0.444 28 K N -0.356 120.052 120.400 0.013 0.000 2.440 28 K HA -0.170 nan 4.320 nan 0.000 0.270 28 K C -0.485 176.126 176.600 0.018 0.000 0.980 28 K CA -0.033 56.270 56.287 0.027 0.000 0.953 28 K CB 0.138 32.651 32.500 0.022 0.000 0.925 28 K HN -0.439 7.811 8.250 -0.001 0.000 0.497 29 D N 3.041 123.459 120.400 0.029 0.000 2.372 29 D HA 0.063 nan 4.640 nan 0.000 0.243 29 D C -0.787 175.522 176.300 0.015 0.000 1.121 29 D CA -1.864 52.146 54.000 0.016 0.000 0.898 29 D CB 0.811 41.632 40.800 0.035 0.000 1.202 29 D HN -0.183 8.216 8.370 0.049 0.000 0.428 30 P HA -0.100 nan 4.420 nan 0.000 0.219 30 P C -0.655 176.650 177.300 0.009 0.000 1.146 30 P CA 1.783 64.886 63.100 0.005 0.000 0.808 30 P CB 0.340 32.040 31.700 -0.001 0.000 0.779 31 S N -6.158 109.551 115.700 0.014 0.000 2.653 31 S HA 0.063 nan 4.470 nan 0.000 0.259 31 S C 0.024 174.638 174.600 0.022 0.000 1.076 31 S CA -0.292 57.916 58.200 0.014 0.000 1.051 31 S CB 1.459 64.664 63.200 0.009 0.000 0.994 31 S HN -0.306 8.305 8.310 0.016 -0.292 0.552 32 L N 4.771 126.018 121.223 0.040 0.000 2.462 32 L HA -0.095 nan 4.340 nan 0.000 0.272 32 L C -1.206 175.696 176.870 0.053 0.000 1.166 32 L CA 1.208 56.085 54.840 0.061 0.000 0.880 32 L CB 0.053 42.178 42.059 0.110 0.000 1.142 32 L HN -0.367 8.201 8.230 0.040 -0.314 0.473 33 K N 1.349 121.771 120.400 0.037 0.000 2.639 33 K HA 0.524 nan 4.320 nan 0.000 0.279 33 K C -1.776 174.822 176.600 -0.003 0.000 0.976 33 K CA -0.960 55.345 56.287 0.030 0.000 0.861 33 K CB 3.716 36.230 32.500 0.023 0.000 1.436 33 K HN -0.322 7.943 8.250 0.026 0.000 0.400 34 c N 0.902 119.513 118.600 0.018 0.000 2.431 34 c HA 0.339 nan 4.570 nan 0.000 0.321 34 c C -0.085 174.060 174.090 0.091 0.000 1.202 34 c CA -0.155 56.162 56.329 -0.021 0.000 1.398 34 c CB 0.912 43.442 42.510 0.034 0.000 2.047 34 c HN 0.358 8.621 8.230 0.055 0.000 0.465 35 Y N 1.924 122.205 120.300 -0.032 0.000 3.929 35 Y HA -0.511 nan 4.550 nan 0.000 0.225 35 Y C 0.275 176.174 175.900 -0.001 0.000 1.200 35 Y CA 1.012 59.102 58.100 -0.018 0.000 1.791 35 Y CB -2.940 35.511 38.460 -0.016 0.000 1.561 35 Y HN 1.226 9.061 8.280 -0.408 0.201 0.657 36 G N -3.794 105.040 108.800 0.057 0.000 2.162 36 G HA2 -0.480 nan 3.960 nan 0.000 0.260 36 G HA3 -0.480 nan 3.960 nan 0.000 0.260 36 G C -0.386 174.552 174.900 0.063 0.000 0.976 36 G CA 0.102 45.233 45.100 0.052 0.000 0.655 36 G HN 0.197 8.351 8.290 -0.007 0.131 0.533 37 I N 1.785 122.404 120.570 0.082 0.000 2.321 37 I HA 0.225 nan 4.170 nan 0.000 0.291 37 I C -1.930 174.226 176.117 0.066 0.000 0.998 37 I CA -3.188 58.159 61.300 0.079 0.000 1.227 37 I CB 0.973 39.032 38.000 0.099 0.000 1.368 37 I HN -0.437 7.649 8.210 0.099 0.183 0.466 38 P HA 0.067 nan 4.420 nan 0.000 0.269 38 P C -1.874 175.470 177.300 0.073 0.000 1.209 38 P CA -0.286 62.846 63.100 0.053 0.000 0.776 38 P CB 0.457 32.180 31.700 0.039 0.000 0.876 39 M N 1.320 120.968 119.600 0.081 0.000 2.598 39 M HA 0.687 nan 4.480 nan 0.000 0.317 39 M C -1.514 174.862 176.300 0.126 0.000 1.179 39 M CA -1.575 53.788 55.300 0.106 0.000 0.936 39 M CB 4.025 36.686 32.600 0.102 0.000 1.713 39 M HN 0.338 8.671 8.290 0.072 0.000 0.460 40 L N 3.765 125.086 121.223 0.163 0.000 2.464 40 L HA 0.161 nan 4.340 nan 0.000 0.264 40 L C -1.608 175.343 176.870 0.135 0.000 1.199 40 L CA -1.200 53.730 54.840 0.150 0.000 0.818 40 L CB -1.543 40.637 42.059 0.202 0.000 1.102 40 L HN 0.273 8.608 8.230 0.175 0.000 0.473 41 P HA 0.021 nan 4.420 nan 0.000 0.276 41 P C -1.780 175.249 177.300 -0.451 0.000 1.252 41 P CA -0.967 62.059 63.100 -0.124 0.000 0.802 41 P CB 0.783 32.415 31.700 -0.113 0.000 1.035 42 N N -0.663 117.600 118.700 -0.728 0.000 2.441 42 N HA -0.208 nan 4.740 nan 0.000 0.251 42 N C 1.894 177.081 175.510 -0.537 0.000 1.242 42 N CA 0.884 53.270 53.050 -1.107 0.000 0.898 42 N CB 1.717 39.809 38.487 -0.657 0.000 1.100 42 N HN 0.150 8.259 8.380 -0.451 0.000 0.443 43 T N 4.397 118.693 114.554 -0.430 0.000 2.802 43 T HA -0.275 nan 4.350 nan 0.000 0.269 43 T C 1.185 175.763 174.700 -0.203 0.000 1.062 43 T CA 3.334 65.287 62.100 -0.245 0.000 1.133 43 T CB -0.158 68.614 68.868 -0.160 0.000 0.852 43 T HN 0.467 8.408 8.240 -0.499 0.000 0.485 44 N N -2.055 116.531 118.700 -0.189 0.000 2.268 44 N HA 0.078 nan 4.740 nan 0.000 0.204 44 N C 0.268 175.695 175.510 -0.139 0.000 1.124 44 N CA -0.656 52.309 53.050 -0.143 0.000 0.838 44 N CB -0.025 38.401 38.487 -0.101 0.000 0.994 44 N HN -0.344 8.209 8.380 -0.214 -0.301 0.489 45 T N 4.189 118.642 114.554 -0.167 0.000 2.869 45 T HA 0.003 nan 4.350 nan 0.000 0.295 45 T C -0.881 173.735 174.700 -0.139 0.000 0.987 45 T CA 1.314 63.332 62.100 -0.136 0.000 1.109 45 T CB 0.427 69.212 68.868 -0.139 0.000 0.932 45 T HN -0.303 7.745 8.240 -0.207 0.067 0.518 46 N N 3.757 122.394 118.700 -0.106 0.000 2.405 46 N HA 0.415 nan 4.740 nan 0.000 0.299 46 N C -1.191 174.275 175.510 -0.074 0.000 1.075 46 N CA -2.477 50.512 53.050 -0.103 0.000 0.884 46 N CB 1.300 39.743 38.487 -0.074 0.000 1.194 46 N HN 0.159 8.488 8.380 -0.085 0.000 0.491 47 P HA 0.185 nan 4.420 nan 0.000 0.274 47 P C -0.384 176.796 177.300 -0.201 0.000 1.237 47 P CA -0.635 62.407 63.100 -0.097 0.000 0.793 47 P CB 1.075 32.759 31.700 -0.026 0.000 0.977 48 K N -1.308 118.845 120.400 -0.412 0.000 2.426 48 K HA 0.027 nan 4.320 nan 0.000 0.193 48 K C -0.448 175.676 176.600 -0.792 0.000 1.028 48 K CA 1.429 57.296 56.287 -0.700 0.000 1.047 48 K CB 0.957 32.835 32.500 -1.037 0.000 0.821 48 K HN 0.525 8.535 8.250 -0.399 0.000 0.513 49 Y N -4.397 115.911 120.300 0.013 0.000 2.634 49 Y HA 0.636 nan 4.550 nan 0.000 0.340 49 Y C -1.932 173.988 175.900 0.034 0.000 1.058 49 Y CA -1.841 56.277 58.100 0.030 0.000 1.081 49 Y CB 2.664 41.145 38.460 0.035 0.000 1.295 49 Y HN -0.809 7.281 8.280 -0.228 0.054 0.487 50 V N -1.014 119.042 119.914 0.235 0.000 2.777 50 V HA 0.530 nan 4.120 nan 0.000 0.306 50 V C -2.483 173.703 176.094 0.153 0.000 1.112 50 V CA -1.096 61.294 62.300 0.149 0.000 0.917 50 V CB 3.791 35.673 31.823 0.099 0.000 1.018 50 V HN 0.221 8.584 8.190 0.288 0.000 0.426 51 L N 8.354 129.658 121.223 0.135 0.000 2.334 51 L HA 0.850 nan 4.340 nan 0.000 0.275 51 L C -1.508 175.457 176.870 0.158 0.000 1.036 51 L CA -1.825 53.097 54.840 0.137 0.000 0.807 51 L CB 2.613 44.742 42.059 0.117 0.000 1.231 51 L HN 0.547 8.851 8.230 0.124 0.000 0.438 52 V N 3.382 123.404 119.914 0.180 0.000 2.380 52 V HA 0.256 nan 4.120 nan 0.000 0.286 52 V C -1.840 174.369 176.094 0.191 0.000 1.015 52 V CA -1.209 61.229 62.300 0.231 0.000 0.834 52 V CB 1.244 33.240 31.823 0.289 0.000 1.009 52 V HN 0.798 9.091 8.190 0.171 0.000 0.428 53 E N 8.304 128.603 120.200 0.166 0.000 2.105 53 E HA 0.386 nan 4.350 nan 0.000 0.285 53 E C -1.399 175.257 176.600 0.093 0.000 1.055 53 E CA -1.304 55.168 56.400 0.121 0.000 0.843 53 E CB 1.316 31.076 29.700 0.099 0.000 1.067 53 E HN 0.439 8.809 8.360 0.178 0.097 0.398 54 L N 7.545 128.818 121.223 0.084 0.000 2.270 54 L HA 0.244 nan 4.340 nan 0.000 0.286 54 L C -1.142 175.725 176.870 -0.004 0.000 1.059 54 L CA -1.192 53.676 54.840 0.047 0.000 0.839 54 L CB -0.441 41.678 42.059 0.100 0.000 1.221 54 L HN 0.704 8.996 8.230 0.103 0.000 0.431 55 Q N 4.416 124.182 119.800 -0.057 0.000 2.361 55 Q HA 0.240 nan 4.340 nan 0.000 0.250 55 Q C -0.070 175.869 176.000 -0.101 0.000 1.023 55 Q CA -0.653 55.109 55.803 -0.069 0.000 0.915 55 Q CB 0.122 28.818 28.738 -0.069 0.000 1.238 55 Q HN 0.412 8.631 8.270 -0.084 0.000 0.451 56 G N 2.938 111.693 108.800 -0.075 0.000 2.535 56 G HA2 0.367 nan 3.960 nan 0.000 0.303 56 G HA3 0.367 nan 3.960 nan 0.000 0.303 56 G C -1.239 173.619 174.900 -0.070 0.000 1.237 56 G CA -1.678 43.374 45.100 -0.080 0.000 0.986 56 G HN 0.514 8.769 8.290 -0.059 0.000 0.494 57 S N 1.688 117.349 115.700 -0.066 0.000 2.584 57 S HA -0.086 nan 4.470 nan 0.000 0.270 57 S C 0.277 174.851 174.600 -0.044 0.000 1.346 57 S CA 1.440 59.608 58.200 -0.053 0.000 1.018 57 S CB 0.628 63.798 63.200 -0.049 0.000 0.899 57 S HN 0.167 8.947 8.310 -0.069 -0.511 0.542 58 N N -0.495 118.184 118.700 -0.035 0.000 2.758 58 N HA -0.292 nan 4.740 nan 0.000 0.248 58 N C -0.801 174.693 175.510 -0.026 0.000 1.076 58 N CA 0.920 53.953 53.050 -0.028 0.000 0.696 58 N CB -1.436 37.035 38.487 -0.028 0.000 0.979 58 N HN 0.382 8.742 8.380 -0.034 0.000 0.550 59 K N -7.918 112.466 120.400 -0.026 0.000 3.016 59 K HA -0.408 nan 4.320 nan 0.000 0.262 59 K C -1.191 175.397 176.600 -0.020 0.000 1.043 59 K CA 1.271 57.546 56.287 -0.020 0.000 0.761 59 K CB -1.470 31.022 32.500 -0.013 0.000 1.230 59 K HN 0.377 8.609 8.250 -0.029 0.000 0.485 60 K N -0.421 119.959 120.400 -0.033 0.000 2.263 60 K HA 0.315 nan 4.320 nan 0.000 0.272 60 K C -1.083 175.488 176.600 -0.048 0.000 1.033 60 K CA -1.667 54.595 56.287 -0.042 0.000 0.884 60 K CB 0.532 32.994 32.500 -0.063 0.000 1.107 60 K HN -0.694 7.502 8.250 -0.039 0.030 0.460 61 T N 5.639 120.175 114.554 -0.031 0.000 2.893 61 T HA 0.700 nan 4.350 nan 0.000 0.291 61 T C -1.852 172.839 174.700 -0.015 0.000 1.028 61 T CA -0.567 61.522 62.100 -0.018 0.000 0.995 61 T CB 2.778 71.652 68.868 0.010 0.000 1.051 61 T HN -0.090 8.140 8.240 -0.015 0.000 0.470 62 I N 2.536 123.105 120.570 -0.003 0.000 2.607 62 I HA 0.414 nan 4.170 nan 0.000 0.290 62 I C -1.863 174.326 176.117 0.119 0.000 1.129 62 I CA -0.713 60.604 61.300 0.028 0.000 1.042 62 I CB 4.214 42.130 38.000 -0.140 0.000 1.242 62 I HN 0.275 8.491 8.210 0.009 0.000 0.421 63 T N 8.451 123.111 114.554 0.176 0.000 2.771 63 T HA 0.612 nan 4.350 nan 0.000 0.281 63 T C -1.220 173.622 174.700 0.237 0.000 0.982 63 T CA -0.554 61.655 62.100 0.181 0.000 0.978 63 T CB 0.701 69.658 68.868 0.148 0.000 0.930 63 T HN 0.779 9.032 8.240 0.202 0.108 0.447 64 L N 6.093 127.447 121.223 0.219 0.000 2.334 64 L HA 0.747 nan 4.340 nan 0.000 0.277 64 L C -1.665 175.314 176.870 0.182 0.000 1.075 64 L CA -1.151 53.825 54.840 0.227 0.000 0.804 64 L CB 1.678 43.854 42.059 0.195 0.000 1.174 64 L HN 0.923 9.173 8.230 0.198 0.098 0.438 65 M N 4.406 124.107 119.600 0.168 0.000 2.167 65 M HA 0.637 nan 4.480 nan 0.000 0.333 65 M C -2.178 174.212 176.300 0.150 0.000 1.030 65 M CA -0.974 54.396 55.300 0.118 0.000 0.963 65 M CB 1.851 34.468 32.600 0.029 0.000 1.589 65 M HN 0.471 8.877 8.290 0.194 0.000 0.431 66 L N 5.096 126.424 121.223 0.174 0.000 2.342 66 L HA 0.761 nan 4.340 nan 0.000 0.271 66 L C -2.026 175.012 176.870 0.280 0.000 1.008 66 L CA -1.560 53.401 54.840 0.203 0.000 0.818 66 L CB 2.344 44.499 42.059 0.159 0.000 1.296 66 L HN 0.868 9.201 8.230 0.172 0.000 0.427 67 R N 1.211 121.885 120.500 0.291 0.000 2.234 67 R HA 0.258 nan 4.340 nan 0.000 0.324 67 R C 0.776 177.171 176.300 0.158 0.000 1.054 67 R CA -0.236 56.044 56.100 0.300 0.000 0.912 67 R CB 0.974 31.422 30.300 0.246 0.000 1.030 67 R HN 0.094 8.523 8.270 0.264 0.000 0.455 68 R N 8.477 129.021 120.500 0.072 0.000 2.105 68 R HA -0.393 nan 4.340 nan 0.000 0.239 68 R C 1.436 177.766 176.300 0.049 0.000 1.135 68 R CA 3.164 59.288 56.100 0.040 0.000 0.967 68 R CB -0.370 29.916 30.300 -0.023 0.000 0.861 68 R HN 0.794 8.973 8.270 0.027 0.107 0.442 69 N N -2.123 116.579 118.700 0.005 0.000 2.149 69 N HA -0.270 nan 4.740 nan 0.000 0.188 69 N C -0.207 175.379 175.510 0.126 0.000 1.019 69 N CA 2.976 56.029 53.050 0.005 0.000 0.857 69 N CB 0.478 38.918 38.487 -0.078 0.000 0.997 69 N HN 0.322 8.663 8.380 -0.036 0.017 0.426 70 N N -4.340 114.459 118.700 0.166 0.000 2.118 70 N HA 0.065 nan 4.740 nan 0.000 0.226 70 N C -0.179 175.619 175.510 0.481 0.000 1.305 70 N CA -1.133 52.127 53.050 0.349 0.000 0.890 70 N CB 1.048 39.550 38.487 0.026 0.000 1.118 70 N HN -0.763 7.690 8.380 0.122 0.000 0.511 71 L N -3.455 117.941 121.223 0.289 0.000 4.429 71 L HA -0.595 nan 4.340 nan 0.000 0.422 71 L C -1.373 175.641 176.870 0.239 0.000 1.149 71 L CA 1.471 56.421 54.840 0.185 0.000 0.972 71 L CB -2.002 40.059 42.059 0.003 0.000 2.059 71 L HN 0.203 8.567 8.230 0.224 0.000 0.870 72 Y N -2.155 118.177 120.300 0.052 0.000 2.346 72 Y HA -0.190 nan 4.550 nan 0.000 0.330 72 Y C 0.140 176.085 175.900 0.075 0.000 1.178 72 Y CA -0.016 58.102 58.100 0.029 0.000 1.331 72 Y CB 0.992 39.469 38.460 0.027 0.000 1.253 72 Y HN -0.759 8.039 8.280 0.519 -0.206 0.529 73 V N 4.284 124.307 119.914 0.182 0.000 2.455 73 V HA -0.056 nan 4.120 nan 0.000 0.273 73 V C -0.372 175.952 176.094 0.384 0.000 1.045 73 V CA 0.393 62.846 62.300 0.256 0.000 0.976 73 V CB -0.659 31.322 31.823 0.264 0.000 0.993 73 V HN 0.493 8.713 8.190 0.050 0.000 0.475 74 M N 6.372 126.171 119.600 0.331 0.000 2.510 74 M HA 0.160 nan 4.480 nan 0.000 0.256 74 M C -0.259 176.247 176.300 0.343 0.000 1.132 74 M CA 1.617 57.115 55.300 0.331 0.000 1.105 74 M CB 1.340 34.032 32.600 0.153 0.000 1.375 74 M HN 0.857 9.299 8.290 0.254 0.000 0.477 75 G N -5.643 103.300 108.800 0.238 0.000 2.327 75 G HA2 0.194 nan 3.960 nan 0.000 0.291 75 G HA3 0.194 nan 3.960 nan 0.000 0.291 75 G C -3.185 171.801 174.900 0.143 0.000 1.290 75 G CA 0.434 45.548 45.100 0.024 0.000 0.857 75 G HN -0.847 7.569 8.290 0.267 0.035 0.520 76 Y N -5.137 115.180 120.300 0.028 0.000 2.670 76 Y HA 0.907 nan 4.550 nan 0.000 0.334 76 Y C -2.872 173.127 175.900 0.165 0.000 1.185 76 Y CA -2.390 55.757 58.100 0.078 0.000 1.053 76 Y CB 3.213 41.713 38.460 0.067 0.000 1.298 76 Y HN 0.379 8.434 8.280 -0.375 0.000 0.459 77 S N -1.016 114.866 115.700 0.303 0.000 2.599 77 S HA 0.778 nan 4.470 nan 0.000 0.294 77 S C -1.669 173.103 174.600 0.288 0.000 1.094 77 S CA -1.862 56.495 58.200 0.262 0.000 0.931 77 S CB 2.766 66.078 63.200 0.186 0.000 1.093 77 S HN 0.759 9.173 8.310 0.354 0.108 0.488 78 D N -1.673 118.877 120.400 0.251 0.000 2.857 78 D HA 0.495 nan 4.640 nan 0.000 0.227 78 D C -2.922 173.495 176.300 0.195 0.000 1.192 78 D CA -2.242 51.875 54.000 0.195 0.000 0.857 78 D CB 1.996 42.905 40.800 0.182 0.000 1.645 78 D HN 0.364 8.879 8.370 0.242 0.000 0.482 79 P HA 0.143 nan 4.420 nan 0.000 0.267 79 P C -2.140 175.303 177.300 0.239 0.000 1.209 79 P CA 0.510 63.703 63.100 0.154 0.000 0.763 79 P CB 0.030 31.786 31.700 0.093 0.000 0.816 80 F N 5.494 125.469 119.950 0.041 0.000 2.546 80 F HA 0.251 nan 4.527 nan 0.000 0.320 80 F C -1.183 174.628 175.800 0.018 0.000 1.076 80 F CA -2.420 55.600 58.000 0.034 0.000 0.928 80 F CB 3.646 42.665 39.000 0.031 0.000 1.189 80 F HN 0.293 8.644 8.300 0.266 0.109 0.465 81 E N 2.317 121.989 120.200 -0.879 0.000 3.500 81 E HA -0.572 nan 4.350 nan 0.000 0.337 81 E C 0.188 176.623 176.600 -0.275 0.000 1.533 81 E CA 1.733 57.722 56.400 -0.685 0.000 1.949 81 E CB -0.714 28.515 29.700 -0.785 0.000 1.853 81 E HN 0.413 8.061 8.360 -1.187 0.000 0.459 82 T N 1.962 116.396 114.554 -0.199 0.000 2.413 82 T HA -0.242 nan 4.350 nan 0.000 0.244 82 T C -0.039 174.626 174.700 -0.059 0.000 1.300 82 T CA 2.285 64.323 62.100 -0.103 0.000 1.251 82 T CB -0.047 68.777 68.868 -0.074 0.000 0.865 82 T HN 0.339 8.446 8.240 -0.222 0.000 0.395 83 N N -1.072 117.610 118.700 -0.031 0.000 2.475 83 N HA 0.132 nan 4.740 nan 0.000 0.272 83 N C -1.722 173.805 175.510 0.029 0.000 1.482 83 N CA -1.116 51.934 53.050 0.001 0.000 0.863 83 N CB 0.311 38.799 38.487 0.002 0.000 1.400 83 N HN -0.132 8.229 8.380 -0.032 0.000 0.489 84 K N 0.065 120.491 120.400 0.042 0.000 2.090 84 K HA 0.360 nan 4.320 nan 0.000 0.250 84 K C -1.463 175.222 176.600 0.141 0.000 1.004 84 K CA -0.843 55.502 56.287 0.096 0.000 0.919 84 K CB 1.912 34.491 32.500 0.132 0.000 1.045 84 K HN -0.341 7.915 8.250 0.010 0.000 0.471 85 c N 1.858 120.544 118.600 0.143 0.000 2.293 85 c HA 0.468 nan 4.570 nan 0.000 0.323 85 c C -1.556 172.623 174.090 0.149 0.000 1.240 85 c CA -2.246 54.173 56.329 0.150 0.000 1.497 85 c CB -0.093 42.493 42.510 0.127 0.000 2.171 85 c HN 0.282 8.591 8.230 0.131 0.000 0.465 86 R N 9.913 130.479 120.500 0.110 0.000 2.207 86 R HA 0.593 nan 4.340 nan 0.000 0.334 86 R C -1.757 174.464 176.300 -0.132 0.000 1.013 86 R CA -1.201 54.826 56.100 -0.122 0.000 0.858 86 R CB 1.862 31.980 30.300 -0.303 0.000 1.094 86 R HN 0.417 8.787 8.270 0.167 0.000 0.457 87 Y N 4.562 124.709 120.300 -0.254 0.000 2.361 87 Y HA 0.660 nan 4.550 nan 0.000 0.332 87 Y C -1.890 173.739 175.900 -0.453 0.000 1.101 87 Y CA -2.916 55.048 58.100 -0.226 0.000 1.137 87 Y CB 2.026 40.401 38.460 -0.143 0.000 1.207 87 Y HN 0.861 8.829 8.280 -0.521 0.000 0.463 88 H N 1.969 120.814 119.070 -0.374 0.000 2.800 88 H HA 0.347 nan 4.556 nan 0.000 0.322 88 H C -1.382 173.715 175.328 -0.385 0.000 0.979 88 H CA -1.535 54.192 56.048 -0.535 0.000 1.277 88 H CB 2.091 31.238 29.762 -1.024 0.000 1.484 88 H HN 0.784 9.016 8.280 -0.079 0.000 0.512 89 I N 2.012 122.513 120.570 -0.115 0.000 2.385 89 I HA 0.219 nan 4.170 nan 0.000 0.294 89 I C -0.639 175.432 176.117 -0.077 0.000 0.988 89 I CA -1.405 59.865 61.300 -0.050 0.000 1.265 89 I CB 1.460 39.483 38.000 0.039 0.000 1.388 89 I HN 0.553 8.686 8.210 -0.127 0.000 0.480 90 F N 5.833 125.764 119.950 -0.032 0.000 2.518 90 F HA -0.193 nan 4.527 nan 0.000 0.359 90 F C 1.050 176.824 175.800 -0.043 0.000 1.118 90 F CA 1.516 59.482 58.000 -0.057 0.000 1.287 90 F CB 0.206 39.204 39.000 -0.004 0.000 1.132 90 F HN 0.150 8.541 8.300 0.151 0.000 0.587 91 N N 3.259 122.084 118.700 0.209 0.000 2.334 91 N HA -0.319 nan 4.740 nan 0.000 0.187 91 N C -0.387 175.190 175.510 0.112 0.000 1.016 91 N CA 2.522 55.643 53.050 0.119 0.000 0.879 91 N CB 0.314 38.873 38.487 0.119 0.000 0.965 91 N HN -0.033 8.495 8.380 0.247 0.000 0.438 92 D N -4.552 115.924 120.400 0.126 0.000 2.336 92 D HA -0.042 nan 4.640 nan 0.000 0.228 92 D C -0.226 176.123 176.300 0.081 0.000 1.120 92 D CA -0.942 53.105 54.000 0.077 0.000 0.839 92 D CB -0.655 40.164 40.800 0.032 0.000 0.932 92 D HN 0.061 8.493 8.370 0.176 0.043 0.509 93 I N 2.302 122.935 120.570 0.104 0.000 2.336 93 I HA 0.190 nan 4.170 nan 0.000 0.292 93 I C -0.726 175.427 176.117 0.060 0.000 0.991 93 I CA -0.838 60.514 61.300 0.087 0.000 1.227 93 I CB 0.018 38.078 38.000 0.101 0.000 1.366 93 I HN -0.247 7.962 8.210 0.122 0.075 0.466 94 S N 6.360 122.089 115.700 0.048 0.000 2.709 94 S HA 0.334 nan 4.470 nan 0.000 0.302 94 S C -0.353 174.266 174.600 0.031 0.000 1.127 94 S CA -1.461 56.761 58.200 0.036 0.000 0.905 94 S CB 2.883 66.102 63.200 0.032 0.000 1.151 94 S HN 0.207 8.547 8.310 0.049 0.000 0.510 95 G N 0.529 109.343 108.800 0.024 0.000 2.596 95 G HA2 -0.332 nan 3.960 nan 0.000 0.295 95 G HA3 -0.332 nan 3.960 nan 0.000 0.295 95 G C 1.113 176.024 174.900 0.019 0.000 1.240 95 G CA 1.318 46.430 45.100 0.020 0.000 0.985 95 G HN 0.021 8.325 8.290 0.023 0.000 0.555 96 T N -1.825 112.742 114.554 0.022 0.000 2.915 96 T HA -0.265 nan 4.350 nan 0.000 0.269 96 T C 1.894 176.612 174.700 0.030 0.000 1.071 96 T CA 2.720 64.833 62.100 0.023 0.000 1.132 96 T CB -0.311 68.573 68.868 0.028 0.000 0.878 96 T HN 0.104 8.358 8.240 0.023 0.000 0.479 97 E N 1.141 121.369 120.200 0.046 0.000 2.265 97 E HA -0.345 nan 4.350 nan 0.000 0.196 97 E C 2.210 178.804 176.600 -0.009 0.000 0.996 97 E CA 2.754 59.185 56.400 0.052 0.000 0.832 97 E CB -0.426 29.324 29.700 0.085 0.000 0.756 97 E HN -0.327 8.032 8.360 0.046 0.029 0.491 98 R N -1.897 118.602 120.500 -0.002 0.000 2.073 98 R HA -0.271 nan 4.340 nan 0.000 0.229 98 R C 2.411 178.678 176.300 -0.056 0.000 1.120 98 R CA 3.463 59.554 56.100 -0.014 0.000 0.967 98 R CB -0.062 30.244 30.300 0.010 0.000 0.862 98 R HN -0.560 7.573 8.270 0.012 0.144 0.436 99 Q N -0.936 118.831 119.800 -0.054 0.000 2.311 99 Q HA -0.178 nan 4.340 nan 0.000 0.203 99 Q C 1.859 177.786 176.000 -0.122 0.000 0.954 99 Q CA 2.655 58.405 55.803 -0.089 0.000 0.885 99 Q CB -0.842 27.864 28.738 -0.053 0.000 0.963 99 Q HN -0.426 7.827 8.270 -0.028 0.000 0.471 100 D N 0.600 120.941 120.400 -0.098 0.000 2.144 100 D HA -0.211 nan 4.640 nan 0.000 0.200 100 D C 2.462 178.613 176.300 -0.248 0.000 0.978 100 D CA 3.495 57.416 54.000 -0.132 0.000 0.833 100 D CB -0.187 40.562 40.800 -0.084 0.000 0.961 100 D HN -0.323 7.881 8.370 -0.064 0.127 0.470 101 V N -0.288 119.480 119.914 -0.243 0.000 2.358 101 V HA -0.374 nan 4.120 nan 0.000 0.246 101 V C 1.735 177.666 176.094 -0.271 0.000 1.047 101 V CA 4.115 66.274 62.300 -0.235 0.000 1.035 101 V CB -0.548 31.200 31.823 -0.126 0.000 0.658 101 V HN -0.302 7.689 8.190 -0.183 0.089 0.452 102 E N -1.058 118.910 120.200 -0.388 0.000 2.031 102 E HA -0.405 nan 4.350 nan 0.000 0.193 102 E C 2.088 178.392 176.600 -0.493 0.000 0.994 102 E CA 3.557 59.495 56.400 -0.770 0.000 0.800 102 E CB 0.061 29.295 29.700 -0.778 0.000 0.752 102 E HN -0.504 7.679 8.360 -0.296 0.000 0.447 103 T N -5.541 108.838 114.554 -0.292 0.000 2.951 103 T HA -0.026 nan 4.350 nan 0.000 0.268 103 T C 1.782 176.411 174.700 -0.119 0.000 1.073 103 T CA 2.665 64.660 62.100 -0.175 0.000 1.134 103 T CB -0.406 68.396 68.868 -0.110 0.000 0.884 103 T HN 0.034 8.117 8.240 -0.262 0.000 0.479 104 T N 2.353 116.829 114.554 -0.131 0.000 2.809 104 T HA -0.047 nan 4.350 nan 0.000 0.260 104 T C 1.204 175.872 174.700 -0.054 0.000 1.039 104 T CA 2.400 64.453 62.100 -0.078 0.000 1.141 104 T CB -0.025 68.773 68.868 -0.116 0.000 0.869 104 T HN -0.234 7.899 8.240 -0.179 0.000 0.437 105 L N -0.912 120.264 121.223 -0.077 0.000 2.027 105 L HA -0.159 nan 4.340 nan 0.000 0.206 105 L C 0.158 177.030 176.870 0.003 0.000 1.074 105 L CA 2.853 57.684 54.840 -0.014 0.000 0.745 105 L CB 0.982 43.047 42.059 0.011 0.000 0.898 105 L HN -0.405 7.746 8.230 -0.132 0.000 0.433 106 c N -1.428 117.144 118.600 -0.047 0.000 2.439 106 c HA 0.373 nan 4.570 nan 0.000 0.298 106 c C -1.571 172.493 174.090 -0.043 0.000 1.094 106 c CA -2.760 53.562 56.329 -0.013 0.000 1.609 106 c CB -1.823 40.706 42.510 0.032 0.000 1.723 106 c HN -0.396 7.757 8.230 -0.127 0.000 0.423 107 P HA -0.173 nan 4.420 nan 0.000 0.222 107 P C -0.891 176.402 177.300 -0.012 0.000 1.147 107 P CA 1.238 64.326 63.100 -0.020 0.000 0.790 107 P CB 0.209 31.907 31.700 -0.003 0.000 0.780 108 N N -1.385 117.316 118.700 0.002 0.000 2.415 108 N HA -0.001 nan 4.740 nan 0.000 0.246 108 N C 0.205 175.721 175.510 0.009 0.000 1.078 108 N CA -1.171 51.884 53.050 0.009 0.000 0.942 108 N CB 0.020 38.519 38.487 0.020 0.000 1.140 108 N HN -0.626 7.720 8.380 0.009 0.039 0.501 109 A N 6.929 129.749 122.820 0.000 0.000 2.067 109 A HA -0.110 nan 4.320 nan 0.000 0.219 109 A C 0.548 178.143 177.584 0.018 0.000 1.158 109 A CA 2.047 54.084 52.037 0.002 0.000 0.661 109 A CB -0.145 18.851 19.000 -0.007 0.000 0.801 109 A HN 0.553 8.702 8.150 -0.003 0.000 0.452 110 N N -2.233 116.478 118.700 0.018 0.000 2.409 110 N HA -0.170 nan 4.740 nan 0.000 0.179 110 N C 0.893 176.421 175.510 0.030 0.000 1.032 110 N CA 1.617 54.679 53.050 0.021 0.000 0.898 110 N CB 0.798 39.294 38.487 0.015 0.000 0.971 110 N HN -0.180 8.404 8.380 0.014 -0.195 0.441 111 S N -3.043 112.680 115.700 0.039 0.000 2.730 111 S HA 0.215 nan 4.470 nan 0.000 0.244 111 S C -0.862 173.785 174.600 0.078 0.000 1.022 111 S CA -0.660 57.569 58.200 0.050 0.000 1.014 111 S CB 1.676 64.902 63.200 0.042 0.000 0.963 111 S HN -0.633 7.815 8.310 0.036 -0.116 0.540 112 R N -0.175 120.382 120.500 0.095 0.000 2.457 112 R HA 0.569 nan 4.340 nan 0.000 0.284 112 R C -1.827 174.570 176.300 0.163 0.000 1.024 112 R CA -0.859 55.338 56.100 0.162 0.000 1.025 112 R CB 1.927 32.346 30.300 0.198 0.000 1.063 112 R HN -0.701 7.615 8.270 0.077 0.000 0.493 113 V N 2.138 122.113 119.914 0.103 0.000 2.925 113 V HA 0.453 nan 4.120 nan 0.000 0.311 113 V C -2.167 173.588 176.094 -0.566 0.000 1.104 113 V CA -2.015 60.227 62.300 -0.096 0.000 0.954 113 V CB 4.097 35.901 31.823 -0.033 0.000 1.022 113 V HN 0.897 9.161 8.190 0.123 0.000 0.427 114 S N 5.384 120.660 115.700 -0.707 0.000 2.525 114 S HA 0.717 nan 4.470 nan 0.000 0.290 114 S C -1.007 173.147 174.600 -0.744 0.000 1.152 114 S CA -0.511 57.020 58.200 -1.116 0.000 1.072 114 S CB 0.813 63.538 63.200 -0.792 0.000 1.027 114 S HN 0.187 8.260 8.310 -0.396 0.000 0.500 115 K N 6.245 126.138 120.400 -0.844 0.000 2.790 115 K HA 0.162 nan 4.320 nan 0.000 0.253 115 K C -1.712 174.588 176.600 -0.500 0.000 1.082 115 K CA -0.240 55.660 56.287 -0.644 0.000 1.067 115 K CB 2.329 34.379 32.500 -0.749 0.000 1.284 115 K HN 0.562 8.189 8.250 -1.039 0.000 0.529 116 N N 3.028 121.540 118.700 -0.314 0.000 2.374 116 N HA -0.089 nan 4.740 nan 0.000 0.241 116 N C 0.016 175.424 175.510 -0.169 0.000 1.262 116 N CA 1.112 54.038 53.050 -0.206 0.000 0.880 116 N CB 0.853 39.258 38.487 -0.137 0.000 1.105 116 N HN 0.170 8.374 8.380 -0.293 0.000 0.438 117 I N 1.881 122.310 120.570 -0.236 0.000 2.291 117 I HA -0.047 nan 4.170 nan 0.000 0.290 117 I C -0.977 174.913 176.117 -0.378 0.000 1.050 117 I CA -0.656 60.389 61.300 -0.425 0.000 1.245 117 I CB -0.252 37.329 38.000 -0.699 0.000 1.405 117 I HN -0.015 8.060 8.210 -0.225 0.000 0.478 118 N N 5.554 124.107 118.700 -0.245 0.000 2.535 118 N HA -0.194 nan 4.740 nan 0.000 0.203 118 N C -1.743 173.874 175.510 0.180 0.000 1.301 118 N CA 1.326 54.377 53.050 0.001 0.000 0.859 118 N CB -0.150 38.401 38.487 0.106 0.000 1.055 118 N HN 0.267 8.538 8.380 -0.182 0.000 0.457 119 F N -8.313 111.741 119.950 0.173 0.000 2.668 119 F HA 0.238 nan 4.527 nan 0.000 0.309 119 F C -1.977 173.984 175.800 0.268 0.000 1.117 119 F CA -3.425 54.683 58.000 0.180 0.000 0.951 119 F CB 2.812 41.909 39.000 0.161 0.000 1.323 119 F HN -0.957 6.912 8.300 -0.533 0.112 0.451 120 D N -1.472 119.136 120.400 0.348 0.000 2.398 120 D HA 0.015 nan 4.640 nan 0.000 0.247 120 D C 0.349 176.663 176.300 0.022 0.000 1.227 120 D CA -0.808 53.283 54.000 0.152 0.000 0.980 120 D CB 1.058 41.899 40.800 0.069 0.000 1.106 120 D HN -0.180 8.390 8.370 0.334 0.000 0.493 121 S N -2.272 113.128 115.700 -0.500 0.000 2.631 121 S HA -0.097 nan 4.470 nan 0.000 0.217 121 S C 0.497 174.872 174.600 -0.375 0.000 0.958 121 S CA 0.650 58.397 58.200 -0.756 0.000 0.920 121 S CB 0.731 63.084 63.200 -1.413 0.000 0.776 121 S HN -0.027 8.346 8.310 -0.482 -0.352 0.517 122 R N 2.137 122.531 120.500 -0.177 0.000 2.623 122 R HA -0.161 nan 4.340 nan 0.000 0.271 122 R C 0.462 176.721 176.300 -0.067 0.000 1.043 122 R CA 0.484 56.513 56.100 -0.119 0.000 1.083 122 R CB 0.250 30.547 30.300 -0.004 0.000 0.974 122 R HN -0.692 7.699 8.270 -0.107 -0.185 0.436 123 Y N 4.445 124.732 120.300 -0.021 0.000 2.151 123 Y HA -0.262 nan 4.550 nan 0.000 0.284 123 Y C -0.090 175.807 175.900 -0.005 0.000 1.166 123 Y CA 4.604 62.694 58.100 -0.016 0.000 1.163 123 Y CB -2.610 35.838 38.460 -0.020 0.000 0.974 123 Y HN 0.669 8.886 8.280 -0.106 0.000 0.511 124 P HA -0.139 nan 4.420 nan 0.000 0.220 124 P C 1.341 178.677 177.300 0.059 0.000 1.148 124 P CA 3.539 66.693 63.100 0.090 0.000 0.803 124 P CB -0.574 31.170 31.700 0.072 0.000 0.782 125 T N 1.336 115.928 114.554 0.064 0.000 2.770 125 T HA -0.149 nan 4.350 nan 0.000 0.263 125 T C 2.016 176.709 174.700 -0.012 0.000 1.039 125 T CA 4.773 66.898 62.100 0.042 0.000 1.142 125 T CB -0.306 68.626 68.868 0.108 0.000 0.868 125 T HN -0.486 7.667 8.240 0.074 0.131 0.435 126 L N 0.854 122.111 121.223 0.058 0.000 2.083 126 L HA -0.487 nan 4.340 nan 0.000 0.209 126 L C 1.960 178.833 176.870 0.005 0.000 1.083 126 L CA 3.703 58.574 54.840 0.052 0.000 0.752 126 L CB -0.398 41.762 42.059 0.169 0.000 0.899 126 L HN 0.046 8.334 8.230 0.098 0.000 0.433 127 E N -1.430 118.792 120.200 0.036 0.000 2.106 127 E HA -0.385 nan 4.350 nan 0.000 0.192 127 E C 2.440 179.025 176.600 -0.025 0.000 0.984 127 E CA 3.359 59.763 56.400 0.008 0.000 0.806 127 E CB -0.442 29.268 29.700 0.017 0.000 0.750 127 E HN 0.374 8.765 8.360 0.074 0.014 0.458 128 S N -0.331 115.347 115.700 -0.036 0.000 2.368 128 S HA -0.217 nan 4.470 nan 0.000 0.224 128 S C 2.456 177.001 174.600 -0.092 0.000 1.029 128 S CA 3.159 61.328 58.200 -0.051 0.000 0.988 128 S CB -0.220 62.955 63.200 -0.042 0.000 0.838 128 S HN -0.506 7.692 8.310 -0.022 0.099 0.462 129 K N 0.971 121.268 120.400 -0.171 0.000 2.097 129 K HA -0.207 nan 4.320 nan 0.000 0.205 129 K C 1.543 178.063 176.600 -0.133 0.000 1.050 129 K CA 1.858 57.997 56.287 -0.247 0.000 0.938 129 K CB -0.367 31.779 32.500 -0.591 0.000 0.718 129 K HN -0.002 8.138 8.250 -0.182 0.000 0.442 130 A N -4.594 118.173 122.820 -0.089 0.000 2.235 130 A HA 0.082 nan 4.320 nan 0.000 0.208 130 A C -0.013 177.552 177.584 -0.032 0.000 1.172 130 A CA 0.067 52.080 52.037 -0.041 0.000 0.786 130 A CB 0.534 19.520 19.000 -0.023 0.000 0.804 130 A HN -0.217 7.862 8.150 -0.093 0.015 0.479 131 G N -2.593 106.184 108.800 -0.038 0.000 2.246 131 G HA2 -0.376 nan 3.960 nan 0.000 0.273 131 G HA3 -0.376 nan 3.960 nan 0.000 0.273 131 G C -1.146 173.740 174.900 -0.022 0.000 1.055 131 G CA 0.511 45.595 45.100 -0.027 0.000 0.851 131 G HN -0.544 7.507 8.290 -0.052 0.208 0.500 132 V N -7.015 112.885 119.914 -0.024 0.000 3.001 132 V HA 0.449 nan 4.120 nan 0.000 0.314 132 V C -1.897 174.185 176.094 -0.020 0.000 1.099 132 V CA -2.397 59.889 62.300 -0.023 0.000 0.989 132 V CB 2.115 33.920 31.823 -0.028 0.000 1.040 132 V HN -0.258 7.916 8.190 -0.027 0.000 0.434 133 K N 0.126 120.514 120.400 -0.019 0.000 2.243 133 K HA 0.027 nan 4.320 nan 0.000 0.201 133 K C -0.295 176.293 176.600 -0.020 0.000 1.051 133 K CA 1.462 57.739 56.287 -0.015 0.000 0.970 133 K CB 0.642 33.134 32.500 -0.013 0.000 0.755 133 K HN 0.240 8.477 8.250 -0.020 0.000 0.465 134 S N -5.308 110.374 115.700 -0.030 0.000 2.541 134 S HA 0.366 nan 4.470 nan 0.000 0.271 134 S C 0.154 174.717 174.600 -0.062 0.000 1.133 134 S CA -2.496 55.677 58.200 -0.046 0.000 0.876 134 S CB 1.814 64.986 63.200 -0.046 0.000 1.105 134 S HN -0.832 7.438 8.310 -0.030 0.021 0.470 135 R N 5.213 125.658 120.500 -0.093 0.000 2.339 135 R HA -0.067 nan 4.340 nan 0.000 0.199 135 R C 1.265 177.492 176.300 -0.121 0.000 1.018 135 R CA 2.223 58.256 56.100 -0.113 0.000 1.036 135 R CB -0.394 29.800 30.300 -0.177 0.000 0.899 135 R HN 0.380 8.794 8.270 -0.109 -0.209 0.473 136 S N 0.560 116.199 115.700 -0.101 0.000 2.453 136 S HA -0.142 nan 4.470 nan 0.000 0.231 136 S C 1.208 175.763 174.600 -0.076 0.000 1.005 136 S CA 2.252 60.400 58.200 -0.087 0.000 0.949 136 S CB -0.212 62.951 63.200 -0.061 0.000 0.774 136 S HN -0.261 7.911 8.310 -0.092 0.083 0.510 137 Q N -1.019 118.742 119.800 -0.066 0.000 2.435 137 Q HA -0.037 nan 4.340 nan 0.000 0.207 137 Q C -0.949 175.012 176.000 -0.066 0.000 0.956 137 Q CA 0.655 56.425 55.803 -0.055 0.000 0.917 137 Q CB 0.752 29.465 28.738 -0.042 0.000 0.997 137 Q HN -0.493 7.589 8.270 -0.065 0.148 0.497 138 V N 0.165 120.027 119.914 -0.085 0.000 2.318 138 V HA 0.067 nan 4.120 nan 0.000 0.271 138 V C -0.962 175.045 176.094 -0.146 0.000 1.030 138 V CA -0.994 61.249 62.300 -0.095 0.000 0.844 138 V CB -0.572 31.203 31.823 -0.081 0.000 1.015 138 V HN -0.776 7.174 8.190 -0.091 0.185 0.460 139 Q N 5.541 125.251 119.800 -0.149 0.000 2.392 139 Q HA -0.030 nan 4.340 nan 0.000 0.262 139 Q C -0.904 174.922 176.000 -0.291 0.000 1.003 139 Q CA 0.479 56.147 55.803 -0.227 0.000 0.888 139 Q CB 0.913 29.558 28.738 -0.156 0.000 1.260 139 Q HN 0.111 8.315 8.270 -0.111 0.000 0.435 140 L N 0.164 121.073 121.223 -0.522 0.000 2.365 140 L HA 0.736 nan 4.340 nan 0.000 0.267 140 L C -1.241 175.393 176.870 -0.393 0.000 1.033 140 L CA -1.097 53.438 54.840 -0.508 0.000 0.802 140 L CB 2.405 44.013 42.059 -0.753 0.000 1.267 140 L HN 0.613 8.392 8.230 -0.752 0.000 0.457 141 G N -4.013 104.673 108.800 -0.191 0.000 2.352 141 G HA2 -0.015 nan 3.960 nan 0.000 0.303 141 G HA3 -0.015 nan 3.960 nan 0.000 0.303 141 G C -0.072 174.748 174.900 -0.133 0.000 1.593 141 G CA -0.155 44.895 45.100 -0.083 0.000 0.963 141 G HN -0.560 7.628 8.290 -0.171 0.000 0.685 142 I N 1.936 122.363 120.570 -0.238 0.000 2.127 142 I HA -0.501 nan 4.170 nan 0.000 0.241 142 I C 1.335 177.354 176.117 -0.164 0.000 1.075 142 I CA 2.678 63.816 61.300 -0.270 0.000 1.334 142 I CB -0.712 36.954 38.000 -0.557 0.000 1.040 142 I HN 0.836 8.865 8.210 -0.303 0.000 0.405 143 Q N -1.870 117.836 119.800 -0.156 0.000 2.224 143 Q HA -0.262 nan 4.340 nan 0.000 0.203 143 Q C 2.510 178.465 176.000 -0.075 0.000 0.970 143 Q CA 2.929 58.670 55.803 -0.103 0.000 0.865 143 Q CB -1.564 27.121 28.738 -0.089 0.000 0.922 143 Q HN 0.502 8.660 8.270 -0.187 0.000 0.445 144 I N 0.172 120.696 120.570 -0.077 0.000 2.353 144 I HA -0.291 nan 4.170 nan 0.000 0.248 144 I C 1.694 177.788 176.117 -0.038 0.000 1.119 144 I CA 2.720 63.984 61.300 -0.061 0.000 1.417 144 I CB -0.286 37.665 38.000 -0.081 0.000 1.078 144 I HN -0.823 7.217 8.210 -0.093 0.114 0.421 145 L N 0.351 121.552 121.223 -0.037 0.000 2.017 145 L HA -0.433 nan 4.340 nan 0.000 0.208 145 L C 1.293 178.178 176.870 0.025 0.000 1.073 145 L CA 3.425 58.273 54.840 0.013 0.000 0.745 145 L CB -0.686 41.386 42.059 0.021 0.000 0.894 145 L HN 0.098 8.205 8.230 -0.062 0.085 0.432 146 D N -1.698 118.689 120.400 -0.021 0.000 2.116 146 D HA -0.417 nan 4.640 nan 0.000 0.193 146 D C 2.520 178.794 176.300 -0.044 0.000 0.998 146 D CA 3.486 57.462 54.000 -0.041 0.000 0.836 146 D CB -0.407 40.355 40.800 -0.063 0.000 0.951 146 D HN -0.032 8.313 8.370 -0.042 0.000 0.449 147 S N -1.281 114.394 115.700 -0.040 0.000 2.382 147 S HA -0.282 nan 4.470 nan 0.000 0.228 147 S C 2.263 176.834 174.600 -0.049 0.000 1.027 147 S CA 3.146 61.320 58.200 -0.043 0.000 0.991 147 S CB 0.095 63.272 63.200 -0.037 0.000 0.823 147 S HN -0.337 7.949 8.310 -0.040 0.000 0.469 148 N N 1.427 120.117 118.700 -0.016 0.000 2.270 148 N HA -0.251 nan 4.740 nan 0.000 0.181 148 N C 2.307 177.721 175.510 -0.160 0.000 1.016 148 N CA 3.038 56.086 53.050 -0.003 0.000 0.870 148 N CB 0.169 38.750 38.487 0.157 0.000 0.979 148 N HN -0.488 7.805 8.380 0.006 0.090 0.431 149 I N 0.058 120.538 120.570 -0.150 0.000 2.179 149 I HA -0.492 nan 4.170 nan 0.000 0.242 149 I C 1.474 177.406 176.117 -0.308 0.000 1.088 149 I CA 4.099 65.189 61.300 -0.350 0.000 1.357 149 I CB -0.133 37.775 38.000 -0.154 0.000 1.051 149 I HN 0.138 8.331 8.210 -0.028 0.000 0.409 150 G N -2.862 105.833 108.800 -0.175 0.000 2.471 150 G HA2 -0.291 nan 3.960 nan 0.000 0.219 150 G HA3 -0.291 nan 3.960 nan 0.000 0.219 150 G C 0.850 175.670 174.900 -0.133 0.000 1.125 150 G CA 1.937 46.960 45.100 -0.129 0.000 0.775 150 G HN -0.229 7.982 8.290 -0.131 0.000 0.548 151 K N -1.741 118.555 120.400 -0.174 0.000 2.365 151 K HA -0.028 nan 4.320 nan 0.000 0.197 151 K C 0.077 176.518 176.600 -0.266 0.000 1.042 151 K CA 1.910 58.104 56.287 -0.156 0.000 0.987 151 K CB 0.059 32.482 32.500 -0.129 0.000 0.779 151 K HN -0.837 7.128 8.250 -0.194 0.169 0.484 152 I N -3.519 116.780 120.570 -0.450 0.000 3.136 152 I HA 0.097 nan 4.170 nan 0.000 0.262 152 I C 0.836 176.751 176.117 -0.337 0.000 1.132 152 I CA -0.561 60.314 61.300 -0.709 0.000 1.450 152 I CB 1.048 38.388 38.000 -1.101 0.000 1.315 152 I HN -0.529 7.254 8.210 -0.438 0.163 0.460 153 S N -0.309 115.218 115.700 -0.287 0.000 2.596 153 S HA -0.351 nan 4.470 nan 0.000 0.298 153 S C 0.984 175.617 174.600 0.055 0.000 1.255 153 S CA 2.419 60.564 58.200 -0.092 0.000 1.083 153 S CB 0.046 63.177 63.200 -0.116 0.000 0.837 153 S HN 0.124 8.189 8.310 -0.409 0.000 0.499 154 G N 6.267 115.194 108.800 0.211 0.000 2.220 154 G HA2 -0.488 nan 3.960 nan 0.000 0.269 154 G HA3 -0.488 nan 3.960 nan 0.000 0.269 154 G C -1.355 173.789 174.900 0.408 0.000 0.977 154 G CA 0.850 46.149 45.100 0.332 0.000 0.634 154 G HN 0.351 9.117 8.290 0.236 -0.335 0.539 155 V N -1.271 118.845 119.914 0.337 0.000 2.432 155 V HA 0.287 nan 4.120 nan 0.000 0.271 155 V C 0.231 176.594 176.094 0.448 0.000 1.046 155 V CA -1.484 61.028 62.300 0.354 0.000 0.945 155 V CB 0.201 32.178 31.823 0.257 0.000 0.992 155 V HN -0.462 7.679 8.190 0.242 0.194 0.471 156 M N 8.660 128.512 119.600 0.420 0.000 2.115 156 M HA -0.291 nan 4.480 nan 0.000 0.258 156 M C -0.156 176.128 176.300 -0.028 0.000 1.071 156 M CA 3.421 58.886 55.300 0.274 0.000 1.100 156 M CB 0.276 33.036 32.600 0.267 0.000 1.292 156 M HN 0.610 9.128 8.290 0.380 0.000 0.415 157 S N -1.770 113.927 115.700 -0.004 0.000 2.482 157 S HA 0.250 nan 4.470 nan 0.000 0.303 157 S C -1.299 173.295 174.600 -0.010 0.000 1.091 157 S CA -1.015 57.088 58.200 -0.163 0.000 1.057 157 S CB 0.670 63.821 63.200 -0.082 0.000 1.031 157 S HN -0.334 8.030 8.310 0.089 0.000 0.485 158 F N -0.346 119.624 119.950 0.033 0.000 2.641 158 F HA 0.299 nan 4.527 nan 0.000 0.308 158 F C -1.381 174.450 175.800 0.052 0.000 1.105 158 F CA -1.741 56.281 58.000 0.036 0.000 0.964 158 F CB 1.487 40.504 39.000 0.028 0.000 1.294 158 F HN -0.107 7.784 8.300 -0.682 0.000 0.442 159 T N 2.681 117.396 114.554 0.269 0.000 2.860 159 T HA 0.089 nan 4.350 nan 0.000 0.299 159 T C 0.906 175.767 174.700 0.267 0.000 1.045 159 T CA -1.075 61.136 62.100 0.186 0.000 1.071 159 T CB 1.492 70.431 68.868 0.119 0.000 0.985 159 T HN 0.462 8.857 8.240 0.258 0.000 0.537 160 E N 4.676 124.998 120.200 0.204 0.000 2.153 160 E HA -0.307 nan 4.350 nan 0.000 0.194 160 E C 1.819 178.499 176.600 0.132 0.000 0.988 160 E CA 3.335 59.879 56.400 0.240 0.000 0.811 160 E CB 0.024 29.805 29.700 0.134 0.000 0.746 160 E HN 0.458 8.903 8.360 0.141 0.000 0.466 161 K N -0.949 119.499 120.400 0.079 0.000 2.057 161 K HA -0.202 nan 4.320 nan 0.000 0.206 161 K C 1.821 178.467 176.600 0.077 0.000 1.050 161 K CA 3.978 60.289 56.287 0.040 0.000 0.935 161 K CB -0.465 32.052 32.500 0.027 0.000 0.715 161 K HN 0.031 8.307 8.250 0.084 0.024 0.439 162 T N 1.483 116.106 114.554 0.115 0.000 2.708 162 T HA -0.249 nan 4.350 nan 0.000 0.266 162 T C 1.964 176.728 174.700 0.106 0.000 1.037 162 T CA 4.289 66.446 62.100 0.095 0.000 1.146 162 T CB -0.719 68.214 68.868 0.108 0.000 0.865 162 T HN -0.120 8.120 8.240 0.137 0.083 0.435 163 E N 1.286 121.609 120.200 0.206 0.000 2.077 163 E HA -0.368 nan 4.350 nan 0.000 0.193 163 E C 1.767 178.555 176.600 0.313 0.000 0.989 163 E CA 2.972 59.526 56.400 0.257 0.000 0.800 163 E CB -0.069 29.931 29.700 0.499 0.000 0.746 163 E HN -0.344 8.190 8.360 0.289 0.000 0.452 164 A N -0.977 122.006 122.820 0.271 0.000 1.933 164 A HA -0.264 nan 4.320 nan 0.000 0.218 164 A C 2.338 179.988 177.584 0.109 0.000 1.175 164 A CA 3.301 55.451 52.037 0.189 0.000 0.628 164 A CB -0.840 18.153 19.000 -0.011 0.000 0.814 164 A HN 0.143 8.326 8.150 0.227 0.103 0.444 165 E N -0.847 119.401 120.200 0.079 0.000 2.106 165 E HA -0.321 nan 4.350 nan 0.000 0.192 165 E C 2.213 178.827 176.600 0.025 0.000 0.984 165 E CA 2.553 58.974 56.400 0.035 0.000 0.806 165 E CB -0.107 29.609 29.700 0.026 0.000 0.750 165 E HN -0.426 7.987 8.360 0.090 0.000 0.458 166 F N 2.059 121.970 119.950 -0.065 0.000 2.102 166 F HA -0.301 nan 4.527 nan 0.000 0.298 166 F C 1.142 176.888 175.800 -0.090 0.000 1.105 166 F CA 3.002 60.925 58.000 -0.128 0.000 1.239 166 F CB 0.199 39.049 39.000 -0.251 0.000 0.991 166 F HN -0.521 7.888 8.300 0.181 0.000 0.474 167 L N -1.068 119.927 121.223 -0.379 0.000 2.042 167 L HA -0.356 nan 4.340 nan 0.000 0.210 167 L C 2.327 179.091 176.870 -0.176 0.000 1.076 167 L CA 2.836 57.480 54.840 -0.326 0.000 0.749 167 L CB -1.359 40.776 42.059 0.126 0.000 0.893 167 L HN 0.132 8.357 8.230 -0.008 0.000 0.432 168 L N -1.762 119.431 121.223 -0.050 0.000 2.012 168 L HA -0.484 nan 4.340 nan 0.000 0.210 168 L C 2.369 179.208 176.870 -0.051 0.000 1.073 168 L CA 3.694 58.546 54.840 0.019 0.000 0.748 168 L CB -0.559 41.516 42.059 0.027 0.000 0.891 168 L HN 0.071 8.182 8.230 -0.020 0.108 0.431 169 V N -1.570 118.267 119.914 -0.128 0.000 2.307 169 V HA -0.470 nan 4.120 nan 0.000 0.245 169 V C 1.869 177.875 176.094 -0.147 0.000 1.045 169 V CA 4.197 66.416 62.300 -0.134 0.000 1.024 169 V CB -1.049 30.702 31.823 -0.120 0.000 0.651 169 V HN -0.255 7.852 8.190 -0.138 0.000 0.449 170 A N -0.672 121.962 122.820 -0.310 0.000 1.902 170 A HA -0.326 nan 4.320 nan 0.000 0.217 170 A C 2.031 179.540 177.584 -0.124 0.000 1.181 170 A CA 3.343 55.209 52.037 -0.285 0.000 0.623 170 A CB -0.705 17.882 19.000 -0.687 0.000 0.818 170 A HN 0.038 7.899 8.150 -0.481 0.000 0.443 171 I N -1.841 118.656 120.570 -0.121 0.000 2.179 171 I HA -0.639 nan 4.170 nan 0.000 0.242 171 I C 2.113 178.246 176.117 0.026 0.000 1.088 171 I CA 4.234 65.515 61.300 -0.032 0.000 1.357 171 I CB -0.081 37.901 38.000 -0.031 0.000 1.051 171 I HN 0.095 8.194 8.210 -0.185 0.000 0.409 172 Q N -1.542 118.289 119.800 0.051 0.000 2.123 172 Q HA -0.302 nan 4.340 nan 0.000 0.199 172 Q C 2.824 178.884 176.000 0.100 0.000 0.966 172 Q CA 3.065 58.914 55.803 0.078 0.000 0.845 172 Q CB 0.117 28.877 28.738 0.035 0.000 0.907 172 Q HN -0.607 7.678 8.270 0.025 0.000 0.439 173 M N -2.142 117.518 119.600 0.100 0.000 2.558 173 M HA -0.174 nan 4.480 nan 0.000 0.255 173 M C 1.664 178.130 176.300 0.277 0.000 1.113 173 M CA 3.084 58.509 55.300 0.208 0.000 1.097 173 M CB 0.412 33.116 32.600 0.175 0.000 1.426 173 M HN -0.139 8.180 8.290 0.048 0.000 0.488 174 V N 0.314 120.335 119.914 0.179 0.000 2.784 174 V HA -0.110 nan 4.120 nan 0.000 0.231 174 V C 1.783 177.903 176.094 0.044 0.000 1.128 174 V CA 3.746 66.156 62.300 0.184 0.000 1.178 174 V CB -0.080 31.872 31.823 0.215 0.000 0.943 174 V HN 0.104 8.221 8.190 0.113 0.141 0.500 175 S N 0.720 116.427 115.700 0.012 0.000 2.345 175 S HA -0.257 nan 4.470 nan 0.000 0.220 175 S C 2.178 176.712 174.600 -0.110 0.000 1.031 175 S CA 4.105 62.263 58.200 -0.069 0.000 0.996 175 S CB -0.356 62.789 63.200 -0.091 0.000 0.882 175 S HN -0.197 8.130 8.310 0.029 0.000 0.445 176 E N 0.070 120.257 120.200 -0.022 0.000 2.106 176 E HA -0.241 nan 4.350 nan 0.000 0.192 176 E C 2.180 178.856 176.600 0.128 0.000 0.984 176 E CA 2.677 59.115 56.400 0.064 0.000 0.806 176 E CB -0.522 29.267 29.700 0.148 0.000 0.750 176 E HN -0.201 8.167 8.360 0.014 0.000 0.458 177 A N -0.980 121.905 122.820 0.107 0.000 1.930 177 A HA -0.178 nan 4.320 nan 0.000 0.217 177 A C 1.866 179.447 177.584 -0.004 0.000 1.175 177 A CA 2.820 54.929 52.037 0.120 0.000 0.627 177 A CB -1.013 18.098 19.000 0.186 0.000 0.815 177 A HN -0.439 7.770 8.150 0.099 0.000 0.443 178 A N -1.913 120.843 122.820 -0.106 0.000 1.898 178 A HA -0.286 nan 4.320 nan 0.000 0.216 178 A C 2.634 180.111 177.584 -0.177 0.000 1.181 178 A CA 2.876 54.802 52.037 -0.184 0.000 0.620 178 A CB -0.772 18.096 19.000 -0.219 0.000 0.819 178 A HN -0.296 7.800 8.150 -0.091 0.000 0.442 179 R N -2.157 118.180 120.500 -0.272 0.000 2.075 179 R HA -0.194 nan 4.340 nan 0.000 0.232 179 R C 0.765 176.760 176.300 -0.510 0.000 1.126 179 R CA 3.174 58.960 56.100 -0.523 0.000 0.963 179 R CB 0.785 30.422 30.300 -1.106 0.000 0.858 179 R HN -0.500 7.620 8.270 -0.250 0.000 0.435 180 F N -3.570 116.378 119.950 -0.004 0.000 2.426 180 F HA 0.313 nan 4.527 nan 0.000 0.348 180 F C -0.120 175.742 175.800 0.103 0.000 1.124 180 F CA -1.541 56.516 58.000 0.094 0.000 1.008 180 F CB 0.958 40.043 39.000 0.142 0.000 1.139 180 F HN -0.050 8.282 8.300 0.054 0.000 0.452 181 K N 5.032 125.606 120.400 0.291 0.000 2.057 181 K HA -0.358 nan 4.320 nan 0.000 0.207 181 K C 1.832 178.564 176.600 0.221 0.000 1.049 181 K CA 2.680 59.086 56.287 0.198 0.000 0.931 181 K CB -0.370 32.231 32.500 0.169 0.000 0.714 181 K HN 0.396 8.744 8.250 0.298 0.081 0.440 182 Y N 0.408 120.818 120.300 0.184 0.000 2.114 182 Y HA -0.410 nan 4.550 nan 0.000 0.282 182 Y C 1.993 177.962 175.900 0.115 0.000 1.165 182 Y CA 3.798 61.971 58.100 0.123 0.000 1.148 182 Y CB -0.214 38.306 38.460 0.100 0.000 0.972 182 Y HN -0.710 7.844 8.280 0.470 0.008 0.504 183 I N -3.010 117.681 120.570 0.202 0.000 2.315 183 I HA -0.579 nan 4.170 nan 0.000 0.248 183 I C 1.749 177.943 176.117 0.128 0.000 1.117 183 I CA 3.443 64.826 61.300 0.140 0.000 1.404 183 I CB -0.481 37.669 38.000 0.249 0.000 1.071 183 I HN -0.242 8.203 8.210 0.391 0.000 0.419 184 E N 0.766 121.063 120.200 0.161 0.000 2.051 184 E HA -0.447 nan 4.350 nan 0.000 0.192 184 E C 2.294 178.985 176.600 0.150 0.000 0.991 184 E CA 3.765 60.299 56.400 0.223 0.000 0.799 184 E CB -0.232 29.548 29.700 0.133 0.000 0.748 184 E HN -0.409 7.977 8.360 0.174 0.079 0.449 185 N N -0.370 118.338 118.700 0.013 0.000 2.223 185 N HA -0.282 nan 4.740 nan 0.000 0.185 185 N C 2.600 177.995 175.510 -0.190 0.000 1.016 185 N CA 2.795 55.798 53.050 -0.079 0.000 0.863 185 N CB -0.756 37.665 38.487 -0.110 0.000 0.983 185 N HN 0.076 8.465 8.380 0.015 0.000 0.429 186 Q N -0.245 119.387 119.800 -0.281 0.000 2.079 186 Q HA -0.194 nan 4.340 nan 0.000 0.200 186 Q C 2.495 178.204 176.000 -0.484 0.000 0.974 186 Q CA 2.948 58.513 55.803 -0.396 0.000 0.840 186 Q CB -0.133 28.434 28.738 -0.286 0.000 0.898 186 Q HN -0.268 7.724 8.270 -0.258 0.124 0.430 187 V N 0.243 120.071 119.914 -0.144 0.000 2.358 187 V HA -0.354 nan 4.120 nan 0.000 0.246 187 V C 1.053 177.125 176.094 -0.036 0.000 1.047 187 V CA 3.899 66.169 62.300 -0.050 0.000 1.035 187 V CB -0.743 31.133 31.823 0.088 0.000 0.658 187 V HN -0.398 7.799 8.190 0.011 0.000 0.452 188 K N -3.647 116.771 120.400 0.029 0.000 2.097 188 K HA -0.185 nan 4.320 nan 0.000 0.206 188 K C 3.184 179.774 176.600 -0.017 0.000 1.049 188 K CA 2.540 58.860 56.287 0.055 0.000 0.933 188 K CB -0.141 32.372 32.500 0.023 0.000 0.717 188 K HN -0.186 8.089 8.250 0.041 0.000 0.442 189 T N 0.405 114.881 114.554 -0.130 0.000 2.867 189 T HA -0.134 nan 4.350 nan 0.000 0.268 189 T C 1.088 175.687 174.700 -0.169 0.000 1.057 189 T CA 3.532 65.537 62.100 -0.157 0.000 1.136 189 T CB -0.257 68.480 68.868 -0.218 0.000 0.874 189 T HN -0.287 7.848 8.240 -0.175 0.000 0.466 190 N N -1.018 117.510 118.700 -0.285 0.000 2.389 190 N HA 0.286 nan 4.740 nan 0.000 0.260 190 N C -0.093 175.377 175.510 -0.067 0.000 1.191 190 N CA -0.375 52.530 53.050 -0.242 0.000 0.885 190 N CB 0.261 38.415 38.487 -0.554 0.000 1.162 190 N HN -0.469 7.566 8.380 -0.394 0.108 0.512 191 F N 2.289 122.152 119.950 -0.144 0.000 2.192 191 F HA -0.397 nan 4.527 nan 0.000 0.301 191 F C -0.555 175.219 175.800 -0.043 0.000 1.079 191 F CA 4.114 62.057 58.000 -0.096 0.000 1.303 191 F CB 0.316 39.266 39.000 -0.084 0.000 1.024 191 F HN -0.860 7.358 8.300 0.130 0.160 0.494 192 N N -3.738 114.985 118.700 0.039 0.000 2.235 192 N HA 0.028 nan 4.740 nan 0.000 0.209 192 N C -1.191 174.302 175.510 -0.029 0.000 1.122 192 N CA 0.040 53.084 53.050 -0.010 0.000 0.845 192 N CB 0.422 38.943 38.487 0.056 0.000 1.004 192 N HN 0.190 8.597 8.380 0.088 0.026 0.499 193 R N -2.430 118.058 120.500 -0.021 0.000 2.810 193 R HA 0.319 nan 4.340 nan 0.000 0.266 193 R C -2.258 174.082 176.300 0.067 0.000 1.061 193 R CA -1.818 54.289 56.100 0.011 0.000 0.943 193 R CB 1.823 32.138 30.300 0.025 0.000 1.237 193 R HN -0.331 7.753 8.270 -0.024 0.172 0.459 194 A N -1.448 121.412 122.820 0.067 0.000 2.293 194 A HA 0.622 nan 4.320 nan 0.000 0.302 194 A C -1.599 176.100 177.584 0.193 0.000 1.119 194 A CA -0.886 51.194 52.037 0.073 0.000 0.823 194 A CB 0.973 19.966 19.000 -0.011 0.000 1.097 194 A HN 0.140 8.313 8.150 0.038 0.000 0.491 195 F N -1.731 118.186 119.950 -0.055 0.000 2.641 195 F HA 0.335 nan 4.527 nan 0.000 0.308 195 F C -2.600 173.175 175.800 -0.042 0.000 1.105 195 F CA -1.429 56.544 58.000 -0.045 0.000 0.964 195 F CB 2.505 41.477 39.000 -0.047 0.000 1.294 195 F HN 0.458 8.649 8.300 -0.181 0.000 0.442 196 N N 2.202 120.910 118.700 0.014 0.000 2.472 196 N HA 0.281 nan 4.740 nan 0.000 0.277 196 N C -2.244 173.256 175.510 -0.015 0.000 1.081 196 N CA -2.123 50.878 53.050 -0.082 0.000 0.973 196 N CB 0.331 38.808 38.487 -0.017 0.000 1.105 196 N HN 0.307 8.771 8.380 0.141 0.000 0.470 197 P HA -0.022 nan 4.420 nan 0.000 0.267 197 P C -1.732 175.596 177.300 0.047 0.000 1.209 197 P CA 0.074 63.170 63.100 -0.006 0.000 0.763 197 P CB 0.463 32.101 31.700 -0.103 0.000 0.816 198 N N 5.390 124.162 118.700 0.120 0.000 2.317 198 N HA 0.027 nan 4.740 nan 0.000 0.245 198 N C -0.595 174.946 175.510 0.051 0.000 1.294 198 N CA -1.510 51.593 53.050 0.088 0.000 0.924 198 N CB -1.054 37.505 38.487 0.119 0.000 1.186 198 N HN -0.082 8.413 8.380 0.192 0.000 0.495 199 P HA -0.271 nan 4.420 nan 0.000 0.218 199 P C 1.211 178.511 177.300 0.000 0.000 1.148 199 P CA 3.088 66.191 63.100 0.006 0.000 0.822 199 P CB 0.169 31.871 31.700 0.004 0.000 0.784 200 K N -1.341 119.061 120.400 0.004 0.000 2.103 200 K HA -0.161 nan 4.320 nan 0.000 0.204 200 K C 2.278 178.850 176.600 -0.046 0.000 1.052 200 K CA 3.093 59.340 56.287 -0.066 0.000 0.945 200 K CB 0.043 32.390 32.500 -0.255 0.000 0.722 200 K HN -0.436 7.925 8.250 0.030 -0.093 0.443 201 V N -2.246 117.730 119.914 0.103 0.000 2.358 201 V HA -0.265 nan 4.120 nan 0.000 0.246 201 V C 1.596 177.658 176.094 -0.052 0.000 1.047 201 V CA 3.486 65.842 62.300 0.094 0.000 1.035 201 V CB -0.955 30.971 31.823 0.171 0.000 0.658 201 V HN 0.032 8.623 8.190 0.154 -0.309 0.452 202 L N -1.004 120.184 121.223 -0.058 0.000 2.093 202 L HA -0.422 nan 4.340 nan 0.000 0.208 202 L C 2.217 179.037 176.870 -0.084 0.000 1.085 202 L CA 3.128 57.902 54.840 -0.111 0.000 0.755 202 L CB -1.151 40.838 42.059 -0.117 0.000 0.904 202 L HN -0.352 7.864 8.230 -0.023 0.000 0.435 203 N N -0.513 118.151 118.700 -0.060 0.000 2.084 203 N HA -0.254 nan 4.740 nan 0.000 0.190 203 N C 2.579 178.054 175.510 -0.057 0.000 1.030 203 N CA 3.158 56.188 53.050 -0.033 0.000 0.849 203 N CB -0.056 38.429 38.487 -0.004 0.000 1.012 203 N HN -0.409 7.940 8.380 -0.051 0.000 0.423 204 L N 0.084 121.197 121.223 -0.183 0.000 2.043 204 L HA -0.412 nan 4.340 nan 0.000 0.212 204 L C 1.780 178.478 176.870 -0.287 0.000 1.075 204 L CA 3.308 57.878 54.840 -0.450 0.000 0.752 204 L CB -0.313 41.151 42.059 -0.993 0.000 0.891 204 L HN -0.206 7.917 8.230 -0.178 0.000 0.432 205 Q N -2.527 117.186 119.800 -0.145 0.000 2.084 205 Q HA -0.362 nan 4.340 nan 0.000 0.202 205 Q C 3.141 179.307 176.000 0.276 0.000 0.978 205 Q CA 3.081 58.980 55.803 0.160 0.000 0.844 205 Q CB -0.225 28.568 28.738 0.092 0.000 0.898 205 Q HN -0.459 7.687 8.270 -0.196 0.006 0.426 206 E N -3.051 117.251 120.200 0.170 0.000 2.427 206 E HA -0.067 nan 4.350 nan 0.000 0.196 206 E C 1.073 177.792 176.600 0.197 0.000 1.028 206 E CA 1.702 58.214 56.400 0.186 0.000 0.864 206 E CB 0.289 30.052 29.700 0.104 0.000 0.813 206 E HN -0.400 7.917 8.360 0.072 0.087 0.514 207 T N -6.158 108.525 114.554 0.215 0.000 3.132 207 T HA 0.442 nan 4.350 nan 0.000 0.274 207 T C 0.427 175.310 174.700 0.306 0.000 1.011 207 T CA -1.140 61.074 62.100 0.191 0.000 0.899 207 T CB 0.193 69.116 68.868 0.092 0.000 1.089 207 T HN -0.193 8.010 8.240 0.210 0.163 0.543 208 W N 3.660 125.125 121.300 0.276 0.000 2.317 208 W HA -0.448 nan 4.660 nan 0.000 0.318 208 W C 0.783 177.402 176.519 0.166 0.000 1.227 208 W CA 4.647 62.198 57.345 0.344 0.000 1.269 208 W CB -0.491 29.194 29.460 0.376 0.000 1.155 208 W HN -0.458 8.032 8.180 0.612 0.058 0.484 209 G N -4.226 104.588 108.800 0.023 0.000 2.422 209 G HA2 -0.468 nan 3.960 nan 0.000 0.218 209 G HA3 -0.468 nan 3.960 nan 0.000 0.218 209 G C 1.062 175.857 174.900 -0.175 0.000 1.146 209 G CA 1.728 46.677 45.100 -0.252 0.000 0.769 209 G HN 0.537 9.015 8.290 0.313 0.000 0.547 210 K N 1.430 121.803 120.400 -0.045 0.000 2.002 210 K HA -0.256 nan 4.320 nan 0.000 0.209 210 K C 2.186 178.750 176.600 -0.060 0.000 1.048 210 K CA 2.667 58.930 56.287 -0.041 0.000 0.930 210 K CB -0.094 32.406 32.500 -0.000 0.000 0.714 210 K HN -0.502 7.755 8.250 0.031 0.012 0.438 211 I N -0.647 119.907 120.570 -0.026 0.000 2.163 211 I HA -0.561 nan 4.170 nan 0.000 0.243 211 I C 2.008 178.081 176.117 -0.073 0.000 1.085 211 I CA 3.871 65.160 61.300 -0.019 0.000 1.347 211 I CB -0.139 37.928 38.000 0.111 0.000 1.044 211 I HN 0.343 8.570 8.210 0.028 0.000 0.408 212 S N -0.112 115.478 115.700 -0.183 0.000 2.368 212 S HA -0.309 nan 4.470 nan 0.000 0.225 212 S C 2.249 176.764 174.600 -0.141 0.000 1.030 212 S CA 4.366 62.426 58.200 -0.232 0.000 0.999 212 S CB -0.562 62.325 63.200 -0.522 0.000 0.844 212 S HN 0.082 8.245 8.310 -0.246 0.000 0.459 213 T N 4.898 119.360 114.554 -0.153 0.000 2.737 213 T HA -0.252 nan 4.350 nan 0.000 0.265 213 T C 1.601 176.286 174.700 -0.025 0.000 1.038 213 T CA 4.700 66.739 62.100 -0.102 0.000 1.144 213 T CB -0.560 68.238 68.868 -0.117 0.000 0.866 213 T HN -0.169 7.961 8.240 -0.184 0.000 0.434 214 A N 1.557 124.350 122.820 -0.046 0.000 1.940 214 A HA -0.264 nan 4.320 nan 0.000 0.219 214 A C 1.987 179.552 177.584 -0.032 0.000 1.176 214 A CA 3.222 55.233 52.037 -0.042 0.000 0.631 214 A CB -0.895 18.063 19.000 -0.069 0.000 0.814 214 A HN 0.092 8.202 8.150 -0.068 0.000 0.446 215 I N -3.148 117.408 120.570 -0.023 0.000 2.286 215 I HA -0.542 nan 4.170 nan 0.000 0.245 215 I C 1.098 177.289 176.117 0.123 0.000 1.104 215 I CA 3.788 65.083 61.300 -0.008 0.000 1.397 215 I CB -0.159 37.846 38.000 0.008 0.000 1.072 215 I HN -0.263 7.917 8.210 -0.031 0.011 0.417 216 H N -1.215 117.865 119.070 0.017 0.000 2.353 216 H HA -0.345 nan 4.556 nan 0.000 0.300 216 H C 1.682 177.029 175.328 0.031 0.000 1.090 216 H CA 3.584 59.639 56.048 0.012 0.000 1.327 216 H CB 0.642 30.353 29.762 -0.085 0.000 1.383 216 H HN -0.358 8.003 8.280 0.134 0.000 0.508 217 D N -1.335 119.142 120.400 0.128 0.000 2.323 217 D HA -0.100 nan 4.640 nan 0.000 0.209 217 D C 0.026 176.351 176.300 0.041 0.000 0.973 217 D CA 0.880 54.927 54.000 0.078 0.000 0.874 217 D CB -0.074 40.770 40.800 0.073 0.000 0.930 217 D HN -0.165 8.293 8.370 0.146 0.000 0.521 218 A N -0.169 122.684 122.820 0.054 0.000 2.567 218 A HA -0.185 nan 4.320 nan 0.000 0.240 218 A C -0.755 176.905 177.584 0.126 0.000 1.053 218 A CA 1.062 53.118 52.037 0.032 0.000 0.755 218 A CB 0.397 19.319 19.000 -0.130 0.000 0.978 218 A HN -0.604 7.425 8.150 0.060 0.157 0.507 219 K N 4.933 125.373 120.400 0.067 0.000 2.293 219 K HA 0.215 nan 4.320 nan 0.000 0.267 219 K C -0.214 176.438 176.600 0.087 0.000 1.010 219 K CA -2.293 54.038 56.287 0.074 0.000 0.875 219 K CB 0.197 32.713 32.500 0.026 0.000 1.106 219 K HN 0.142 8.403 8.250 0.020 0.000 0.450 220 N N 3.570 122.353 118.700 0.138 0.000 2.721 220 N HA -0.378 nan 4.740 nan 0.000 0.249 220 N C 0.016 175.594 175.510 0.114 0.000 1.072 220 N CA 0.901 54.025 53.050 0.124 0.000 0.710 220 N CB -1.686 36.833 38.487 0.055 0.000 0.993 220 N HN 1.133 9.602 8.380 0.148 0.000 0.547 221 G N -7.781 101.097 108.800 0.129 0.000 2.199 221 G HA2 -0.396 nan 3.960 nan 0.000 0.254 221 G HA3 -0.396 nan 3.960 nan 0.000 0.254 221 G C -1.209 173.582 174.900 -0.181 0.000 0.982 221 G CA 0.183 45.193 45.100 -0.151 0.000 0.632 221 G HN 0.003 8.472 8.290 0.329 0.019 0.529 222 V N 2.402 122.263 119.914 -0.088 0.000 2.383 222 V HA 0.341 nan 4.120 nan 0.000 0.275 222 V C 0.006 176.048 176.094 -0.087 0.000 1.036 222 V CA -0.975 61.278 62.300 -0.080 0.000 0.889 222 V CB 0.158 31.958 31.823 -0.039 0.000 0.985 222 V HN -0.432 7.542 8.190 -0.028 0.199 0.459 223 L N 10.205 131.365 121.223 -0.105 0.000 2.485 223 L HA -0.003 nan 4.340 nan 0.000 0.275 223 L C -0.940 175.893 176.870 -0.061 0.000 1.207 223 L CA -1.498 53.285 54.840 -0.094 0.000 0.855 223 L CB -1.389 40.604 42.059 -0.110 0.000 1.114 223 L HN -0.134 8.028 8.230 -0.114 0.000 0.485 224 P HA -0.217 nan 4.420 nan 0.000 0.216 224 P C -0.733 176.546 177.300 -0.035 0.000 1.154 224 P CA 1.839 64.921 63.100 -0.031 0.000 0.865 224 P CB 0.465 32.151 31.700 -0.024 0.000 0.789 225 K N -3.929 116.444 120.400 -0.045 0.000 2.508 225 K HA 0.327 nan 4.320 nan 0.000 0.260 225 K C -2.667 173.896 176.600 -0.060 0.000 0.949 225 K CA -2.688 53.572 56.287 -0.045 0.000 0.834 225 K CB 1.804 34.280 32.500 -0.039 0.000 1.365 225 K HN -0.709 7.500 8.250 -0.051 0.009 0.437 226 P HA 0.052 nan 4.420 nan 0.000 0.267 226 P C -1.784 175.462 177.300 -0.089 0.000 1.205 226 P CA 0.204 63.259 63.100 -0.075 0.000 0.765 226 P CB 0.376 32.041 31.700 -0.058 0.000 0.828 227 L N 6.144 127.290 121.223 -0.128 0.000 2.265 227 L HA 0.350 nan 4.340 nan 0.000 0.289 227 L C -1.778 174.983 176.870 -0.181 0.000 1.033 227 L CA -1.285 53.468 54.840 -0.144 0.000 0.814 227 L CB 2.257 44.215 42.059 -0.169 0.000 1.203 227 L HN 0.369 8.509 8.230 -0.149 0.000 0.423 228 E N 6.115 126.240 120.200 -0.125 0.000 2.194 228 E HA 0.416 nan 4.350 nan 0.000 0.284 228 E C -0.842 175.691 176.600 -0.111 0.000 1.035 228 E CA -0.096 56.239 56.400 -0.108 0.000 0.836 228 E CB 0.243 29.913 29.700 -0.050 0.000 1.070 228 E HN 0.330 8.635 8.360 -0.092 0.000 0.401 229 L N 2.475 123.615 121.223 -0.138 0.000 2.242 229 L HA 0.467 nan 4.340 nan 0.000 0.261 229 L C -1.637 175.304 176.870 0.118 0.000 1.052 229 L CA -1.642 53.158 54.840 -0.067 0.000 0.972 229 L CB 3.992 45.888 42.059 -0.272 0.000 1.562 229 L HN 0.555 8.568 8.230 -0.164 0.118 0.509 230 V N -2.417 117.632 119.914 0.226 0.000 2.733 230 V HA 0.452 nan 4.120 nan 0.000 0.306 230 V C -2.175 174.035 176.094 0.193 0.000 1.084 230 V CA -2.415 60.007 62.300 0.203 0.000 0.905 230 V CB 2.946 34.819 31.823 0.083 0.000 1.010 230 V HN 0.046 8.369 8.190 0.221 0.000 0.424 231 D N 3.910 124.348 120.400 0.062 0.000 2.447 231 D HA 0.152 nan 4.640 nan 0.000 0.265 231 D C 1.566 177.790 176.300 -0.128 0.000 1.250 231 D CA -1.332 52.553 54.000 -0.192 0.000 1.046 231 D CB 1.001 41.572 40.800 -0.383 0.000 1.095 231 D HN -0.026 8.395 8.370 0.085 0.000 0.555 232 A N -2.322 120.403 122.820 -0.157 0.000 2.024 232 A HA -0.156 nan 4.320 nan 0.000 0.220 232 A C 1.012 178.585 177.584 -0.018 0.000 1.164 232 A CA 2.757 54.773 52.037 -0.035 0.000 0.643 232 A CB -0.556 18.459 19.000 0.026 0.000 0.806 232 A HN 0.382 8.379 8.150 -0.255 0.000 0.451 233 S N -3.063 112.611 115.700 -0.043 0.000 2.528 233 S HA -0.059 nan 4.470 nan 0.000 0.219 233 S C 0.882 175.473 174.600 -0.014 0.000 0.985 233 S CA 0.707 58.892 58.200 -0.025 0.000 0.914 233 S CB 1.245 64.425 63.200 -0.033 0.000 0.776 233 S HN -0.562 7.845 8.310 -0.076 -0.143 0.526 234 G N 1.410 110.202 108.800 -0.014 0.000 2.176 234 G HA2 -0.373 nan 3.960 nan 0.000 0.232 234 G HA3 -0.373 nan 3.960 nan 0.000 0.232 234 G C -0.966 173.940 174.900 0.011 0.000 0.986 234 G CA -0.219 44.881 45.100 0.001 0.000 0.643 234 G HN -0.283 7.919 8.290 -0.026 0.072 0.522 235 A N 0.529 123.353 122.820 0.007 0.000 2.351 235 A HA 0.087 nan 4.320 nan 0.000 0.257 235 A C -0.787 176.837 177.584 0.066 0.000 1.087 235 A CA -0.621 51.430 52.037 0.023 0.000 0.798 235 A CB 1.224 20.228 19.000 0.006 0.000 1.033 235 A HN -0.445 7.872 8.150 -0.012 -0.174 0.488 236 K N 1.909 122.352 120.400 0.071 0.000 2.447 236 K HA -0.121 nan 4.320 nan 0.000 0.281 236 K C -1.081 175.630 176.600 0.185 0.000 1.031 236 K CA 0.656 57.003 56.287 0.100 0.000 1.019 236 K CB 0.486 33.022 32.500 0.060 0.000 0.918 236 K HN 0.229 8.508 8.250 0.050 0.000 0.476 237 W N 8.553 129.833 121.300 -0.034 0.000 2.466 237 W HA 0.243 nan 4.660 nan 0.000 0.303 237 W C -2.309 174.191 176.519 -0.032 0.000 0.999 237 W CA -2.937 54.385 57.345 -0.037 0.000 1.437 237 W CB 0.855 30.282 29.460 -0.055 0.000 1.274 237 W HN 0.795 9.003 8.180 0.228 0.109 0.417 238 I N 7.982 128.561 120.570 0.015 0.000 2.322 238 I HA 0.253 nan 4.170 nan 0.000 0.292 238 I C -0.540 175.443 176.117 -0.223 0.000 1.060 238 I CA -1.724 59.499 61.300 -0.127 0.000 1.309 238 I CB -1.129 36.848 38.000 -0.038 0.000 1.415 238 I HN 0.142 8.439 8.210 0.145 0.000 0.492 239 V N 8.542 128.225 119.914 -0.385 0.000 2.481 239 V HA 0.195 nan 4.120 nan 0.000 0.286 239 V C -0.132 175.846 176.094 -0.193 0.000 1.042 239 V CA -0.931 61.163 62.300 -0.344 0.000 0.928 239 V CB 1.477 32.977 31.823 -0.538 0.000 0.986 239 V HN 0.679 8.621 8.190 -0.414 0.000 0.462 240 L N 3.587 124.735 121.223 -0.125 0.000 2.685 240 L HA 0.338 nan 4.340 nan 0.000 0.235 240 L C 0.065 176.877 176.870 -0.098 0.000 1.070 240 L CA 0.265 55.049 54.840 -0.094 0.000 0.888 240 L CB 1.468 43.493 42.059 -0.057 0.000 1.203 240 L HN -0.529 8.037 8.230 -0.102 -0.397 0.499 241 R N -2.408 118.032 120.500 -0.099 0.000 2.854 241 R HA 0.431 nan 4.340 nan 0.000 0.271 241 R C 1.580 177.791 176.300 -0.148 0.000 0.996 241 R CA -1.181 54.850 56.100 -0.114 0.000 0.961 241 R CB 2.285 32.540 30.300 -0.074 0.000 1.182 241 R HN -0.659 7.733 8.270 -0.090 -0.177 0.479 242 V N -1.107 118.670 119.914 -0.227 0.000 2.427 242 V HA -0.312 nan 4.120 nan 0.000 0.248 242 V C 0.853 176.868 176.094 -0.131 0.000 1.051 242 V CA 3.851 65.991 62.300 -0.267 0.000 1.048 242 V CB -0.639 30.826 31.823 -0.596 0.000 0.666 242 V HN 0.654 8.685 8.190 -0.266 0.000 0.456 243 D N -1.348 118.997 120.400 -0.092 0.000 2.309 243 D HA -0.192 nan 4.640 nan 0.000 0.212 243 D C 2.012 178.332 176.300 0.033 0.000 0.968 243 D CA 2.783 56.775 54.000 -0.013 0.000 0.882 243 D CB -0.510 40.289 40.800 -0.001 0.000 0.918 243 D HN 0.491 8.776 8.370 -0.120 0.013 0.503 244 E N -2.741 117.474 120.200 0.026 0.000 2.385 244 E HA -0.113 nan 4.350 nan 0.000 0.194 244 E C 0.240 176.944 176.600 0.173 0.000 1.013 244 E CA 1.236 57.699 56.400 0.104 0.000 0.866 244 E CB 0.699 30.440 29.700 0.069 0.000 0.832 244 E HN -0.546 7.626 8.360 -0.024 0.174 0.500 245 I N -3.311 117.303 120.570 0.073 0.000 4.592 245 I HA 0.111 nan 4.170 nan 0.000 0.329 245 I C 0.316 176.518 176.117 0.141 0.000 1.309 245 I CA -0.933 60.428 61.300 0.101 0.000 1.243 245 I CB 2.112 40.067 38.000 -0.075 0.000 1.241 245 I HN -0.512 7.559 8.210 0.015 0.148 0.434 246 K N 2.019 122.474 120.400 0.093 0.000 2.152 246 K HA -0.147 nan 4.320 nan 0.000 0.206 246 K C -0.645 176.038 176.600 0.138 0.000 1.048 246 K CA 5.223 61.572 56.287 0.103 0.000 0.933 246 K CB -1.692 30.846 32.500 0.063 0.000 0.721 246 K HN 0.019 8.301 8.250 0.052 0.000 0.447 247 P HA -0.140 nan 4.420 nan 0.000 0.220 247 P C 0.017 177.434 177.300 0.196 0.000 1.148 247 P CA 2.015 65.204 63.100 0.148 0.000 0.803 247 P CB -0.358 31.423 31.700 0.135 0.000 0.782 248 D N -3.839 116.712 120.400 0.251 0.000 2.333 248 D HA 0.066 nan 4.640 nan 0.000 0.208 248 D C -0.693 175.858 176.300 0.419 0.000 0.984 248 D CA 1.052 55.256 54.000 0.341 0.000 0.873 248 D CB 1.072 42.075 40.800 0.339 0.000 0.935 248 D HN -0.241 8.144 8.370 0.245 0.131 0.521 249 V N -0.376 119.730 119.914 0.320 0.000 2.394 249 V HA 0.251 nan 4.120 nan 0.000 0.282 249 V C -0.851 175.320 176.094 0.129 0.000 1.031 249 V CA -0.932 61.515 62.300 0.245 0.000 0.881 249 V CB 0.547 32.498 31.823 0.213 0.000 0.982 249 V HN -0.644 7.538 8.190 0.256 0.162 0.451 250 A N 8.065 130.919 122.820 0.056 0.000 1.901 250 A HA 0.272 nan 4.320 nan 0.000 0.210 250 A C -0.613 176.985 177.584 0.023 0.000 1.208 250 A CA 1.600 53.654 52.037 0.028 0.000 0.644 250 A CB 1.470 20.466 19.000 -0.008 0.000 0.863 250 A HN 0.883 8.934 8.150 0.005 0.102 0.454 251 L N -3.594 117.638 121.223 0.014 0.000 2.388 251 L HA 0.373 nan 4.340 nan 0.000 0.264 251 L C -1.691 175.321 176.870 0.237 0.000 0.998 251 L CA -1.282 53.615 54.840 0.094 0.000 0.817 251 L CB 4.009 46.114 42.059 0.077 0.000 1.338 251 L HN -0.426 7.770 8.230 -0.057 0.000 0.414 252 L N -0.070 121.268 121.223 0.192 0.000 2.325 252 L HA 0.373 nan 4.340 nan 0.000 0.278 252 L C -1.196 175.699 176.870 0.041 0.000 1.023 252 L CA -1.545 53.350 54.840 0.093 0.000 0.811 252 L CB 1.746 43.816 42.059 0.019 0.000 1.249 252 L HN 0.496 8.813 8.230 0.144 0.000 0.431 253 N N 1.515 119.939 118.700 -0.461 0.000 2.381 253 N HA -0.124 nan 4.740 nan 0.000 0.241 253 N C -1.143 174.249 175.510 -0.196 0.000 1.279 253 N CA 0.307 53.023 53.050 -0.556 0.000 0.896 253 N CB 0.900 38.605 38.487 -1.303 0.000 1.118 253 N HN -0.184 7.656 8.380 -0.899 0.000 0.438 254 Y N 3.492 123.697 120.300 -0.158 0.000 2.526 254 Y HA -0.212 nan 4.550 nan 0.000 0.330 254 Y C -0.852 174.930 175.900 -0.195 0.000 1.156 254 Y CA 1.624 59.648 58.100 -0.125 0.000 1.419 254 Y CB 0.514 38.924 38.460 -0.084 0.000 1.250 254 Y HN -0.463 7.886 8.280 0.114 0.000 0.540 255 V N 9.731 129.063 119.914 -0.971 0.000 2.524 255 V HA 0.164 nan 4.120 nan 0.000 0.297 255 V C -0.944 174.407 176.094 -1.238 0.000 1.035 255 V CA -1.087 60.634 62.300 -0.965 0.000 0.867 255 V CB 2.645 33.992 31.823 -0.792 0.000 1.004 255 V HN -0.408 7.247 8.190 -0.893 0.000 0.426 256 G N 3.206 111.416 108.800 -0.984 0.000 2.491 256 G HA2 -0.002 nan 3.960 nan 0.000 0.242 256 G HA3 -0.002 nan 3.960 nan 0.000 0.242 256 G C -0.747 173.934 174.900 -0.366 0.000 1.266 256 G CA 0.210 44.968 45.100 -0.569 0.000 0.844 256 G HN 0.192 8.012 8.290 -0.783 0.000 0.571 257 G N -0.246 108.503 108.800 -0.084 0.000 2.555 257 G HA2 -0.230 nan 3.960 nan 0.000 0.686 257 G HA3 -0.230 nan 3.960 nan 0.000 0.686 257 G C -2.014 173.018 174.900 0.220 0.000 1.275 257 G CA -0.965 44.189 45.100 0.090 0.000 0.871 257 G HN -0.179 8.081 8.290 -0.050 0.000 0.603 258 S N -2.086 113.673 115.700 0.098 0.000 2.632 258 S HA 0.266 nan 4.470 nan 0.000 0.267 258 S C -0.659 173.821 174.600 -0.199 0.000 1.276 258 S CA -0.411 57.782 58.200 -0.011 0.000 0.998 258 S CB 1.164 64.344 63.200 -0.032 0.000 0.953 258 S HN 0.079 8.431 8.310 0.070 0.000 0.547 259 c N -1.299 117.130 118.600 -0.286 0.000 3.332 259 c HA 0.261 nan 4.570 nan 0.000 0.329 259 c C -1.262 172.631 174.090 -0.329 0.000 1.434 259 c CA -1.846 54.221 56.329 -0.437 0.000 1.314 259 c CB 3.689 45.771 42.510 -0.712 0.000 1.664 259 c HN -0.017 8.101 8.230 -0.187 0.000 0.457 260 Q N 1.399 120.947 119.800 -0.421 0.000 2.325 260 Q HA 0.100 nan 4.340 nan 0.000 0.256 260 Q C 1.292 176.922 176.000 -0.616 0.000 1.142 260 Q CA -0.168 55.306 55.803 -0.547 0.000 0.902 260 Q CB -0.037 28.200 28.738 -0.835 0.000 1.350 260 Q HN 0.554 8.585 8.270 -0.399 0.000 0.449 261 T N 1.472 115.817 114.554 -0.347 0.000 2.995 261 T HA -0.092 nan 4.350 nan 0.000 0.269 261 T C 0.128 174.710 174.700 -0.197 0.000 1.091 261 T CA 1.560 63.523 62.100 -0.229 0.000 1.128 261 T CB 0.161 68.950 68.868 -0.130 0.000 0.891 261 T HN 0.320 8.396 8.240 -0.273 0.000 0.492 262 T N 0.000 114.413 114.554 -0.234 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.024 62.100 -0.127 0.000 1.349 262 T CB 0.000 68.821 68.868 -0.078 0.000 0.612 262 T HN 0.000 8.149 8.240 -0.294 -0.086 0.658