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 1qci_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 0.000 176.138 176.094 0.074 0.000 1.182 1 V CA 0.000 62.352 62.300 0.086 0.000 1.235 1 V CB 0.000 31.897 31.823 0.123 0.000 1.184 2 N N 6.032 124.776 118.700 0.074 0.000 2.443 2 N HA 0.310 nan 4.740 nan 0.000 0.295 2 N C -1.422 174.140 175.510 0.086 0.000 1.076 2 N CA -0.787 52.305 53.050 0.070 0.000 0.919 2 N CB 2.172 40.694 38.487 0.059 0.000 1.176 2 N HN 0.317 8.742 8.380 0.076 0.000 0.487 3 T N -0.284 114.322 114.554 0.086 0.000 2.797 3 T HA 0.448 nan 4.350 nan 0.000 0.279 3 T C -0.255 174.515 174.700 0.116 0.000 0.991 3 T CA -1.842 60.320 62.100 0.103 0.000 0.979 3 T CB 1.040 69.964 68.868 0.094 0.000 0.943 3 T HN 0.185 8.470 8.240 0.076 0.000 0.444 4 I N 8.310 128.973 120.570 0.156 0.000 2.315 4 I HA 0.315 nan 4.170 nan 0.000 0.291 4 I C -1.038 175.200 176.117 0.202 0.000 1.006 4 I CA -2.145 59.279 61.300 0.207 0.000 1.265 4 I CB 0.416 38.598 38.000 0.303 0.000 1.387 4 I HN 0.880 9.082 8.210 0.166 0.108 0.475 5 I N 6.478 127.146 120.570 0.163 0.000 2.336 5 I HA 0.316 nan 4.170 nan 0.000 0.292 5 I C -1.489 174.688 176.117 0.099 0.000 0.991 5 I CA -1.010 60.351 61.300 0.102 0.000 1.227 5 I CB 1.036 39.075 38.000 0.066 0.000 1.366 5 I HN 0.217 8.523 8.210 0.160 0.000 0.466 6 Y N 9.905 130.099 120.300 -0.177 0.000 2.329 6 Y HA 0.229 nan 4.550 nan 0.000 0.328 6 Y C -2.774 173.022 175.900 -0.174 0.000 0.992 6 Y CA -1.493 56.428 58.100 -0.299 0.000 1.151 6 Y CB 3.539 41.424 38.460 -0.957 0.000 1.150 6 Y HN 0.876 9.152 8.280 -0.007 0.000 0.450 7 N N 7.758 126.074 118.700 -0.641 0.000 2.401 7 N HA -0.013 nan 4.740 nan 0.000 0.255 7 N C -0.168 174.881 175.510 -0.769 0.000 1.110 7 N CA -0.257 52.490 53.050 -0.504 0.000 0.949 7 N CB 0.026 38.346 38.487 -0.278 0.000 1.110 7 N HN 0.230 8.310 8.380 -0.500 0.000 0.490 8 V N 4.374 123.986 119.914 -0.503 0.000 2.446 8 V HA -0.024 nan 4.120 nan 0.000 0.244 8 V C 0.936 176.927 176.094 -0.172 0.000 1.039 8 V CA 2.221 64.336 62.300 -0.309 0.000 1.045 8 V CB 0.063 31.834 31.823 -0.087 0.000 0.681 8 V HN 0.133 8.009 8.190 -0.341 0.109 0.459 9 G N -3.090 105.625 108.800 -0.142 0.000 2.479 9 G HA2 -0.231 nan 3.960 nan 0.000 0.220 9 G HA3 -0.231 nan 3.960 nan 0.000 0.220 9 G C -0.551 174.304 174.900 -0.074 0.000 1.115 9 G CA 0.893 45.938 45.100 -0.092 0.000 0.757 9 G HN -0.491 7.756 8.290 -0.155 -0.050 0.560 10 S N -0.148 115.498 115.700 -0.090 0.000 2.609 10 S HA 0.191 nan 4.470 nan 0.000 0.250 10 S C -1.923 172.659 174.600 -0.029 0.000 1.112 10 S CA -0.439 57.737 58.200 -0.041 0.000 1.102 10 S CB 0.659 63.838 63.200 -0.035 0.000 1.124 10 S HN -0.739 7.581 8.310 -0.145 -0.097 0.460 11 T N 0.586 115.178 114.554 0.064 0.000 2.671 11 T HA 0.357 nan 4.350 nan 0.000 0.300 11 T C -2.150 172.723 174.700 0.288 0.000 1.238 11 T CA -1.177 61.025 62.100 0.169 0.000 1.020 11 T CB 2.802 71.835 68.868 0.275 0.000 1.503 11 T HN -0.054 8.237 8.240 0.085 0.000 0.497 12 T N -3.170 111.531 114.554 0.246 0.000 2.838 12 T HA 0.427 nan 4.350 nan 0.000 0.292 12 T C 0.755 175.226 174.700 -0.383 0.000 1.113 12 T CA -1.794 60.320 62.100 0.023 0.000 1.008 12 T CB 2.140 71.007 68.868 -0.002 0.000 1.259 12 T HN -0.339 8.052 8.240 0.251 0.000 0.520 13 I N -3.725 116.376 120.570 -0.782 0.000 2.493 13 I HA -0.207 nan 4.170 nan 0.000 0.254 13 I C 1.687 177.664 176.117 -0.234 0.000 1.160 13 I CA 2.541 63.337 61.300 -0.840 0.000 1.445 13 I CB 0.089 37.714 38.000 -0.626 0.000 1.086 13 I HN 0.215 8.081 8.210 -0.573 0.000 0.433 14 S N 1.001 116.624 115.700 -0.128 0.000 2.387 14 S HA -0.311 nan 4.470 nan 0.000 0.226 14 S C 1.729 176.368 174.600 0.066 0.000 1.026 14 S CA 3.243 61.431 58.200 -0.019 0.000 0.972 14 S CB -0.508 62.684 63.200 -0.014 0.000 0.814 14 S HN -0.469 7.710 8.310 -0.161 0.034 0.477 15 K N 1.164 121.638 120.400 0.124 0.000 2.103 15 K HA -0.299 nan 4.320 nan 0.000 0.204 15 K C 2.120 178.961 176.600 0.403 0.000 1.052 15 K CA 3.036 59.471 56.287 0.248 0.000 0.945 15 K CB -0.009 32.646 32.500 0.259 0.000 0.722 15 K HN -0.658 7.542 8.250 0.079 0.097 0.443 16 Y N 0.391 120.862 120.300 0.286 0.000 2.181 16 Y HA -0.487 nan 4.550 nan 0.000 0.288 16 Y C 1.029 176.998 175.900 0.115 0.000 1.146 16 Y CA 3.483 61.731 58.100 0.247 0.000 1.164 16 Y CB -0.018 38.617 38.460 0.291 0.000 0.982 16 Y HN -0.283 8.235 8.280 0.396 0.000 0.515 17 A N -2.240 120.638 122.820 0.097 0.000 1.933 17 A HA -0.380 nan 4.320 nan 0.000 0.218 17 A C 2.226 179.771 177.584 -0.064 0.000 1.175 17 A CA 3.321 55.341 52.037 -0.027 0.000 0.628 17 A CB -0.971 18.037 19.000 0.013 0.000 0.814 17 A HN -0.163 8.088 8.150 0.168 0.000 0.444 18 T N 2.760 117.328 114.554 0.024 0.000 2.777 18 T HA -0.255 nan 4.350 nan 0.000 0.266 18 T C 1.620 176.340 174.700 0.035 0.000 1.040 18 T CA 4.643 66.766 62.100 0.039 0.000 1.141 18 T CB -0.482 68.444 68.868 0.097 0.000 0.868 18 T HN -0.611 7.594 8.240 0.078 0.081 0.444 19 F N 2.982 122.887 119.950 -0.075 0.000 2.046 19 F HA -0.395 nan 4.527 nan 0.000 0.297 19 F C 0.727 176.402 175.800 -0.208 0.000 1.123 19 F CA 2.165 60.090 58.000 -0.125 0.000 1.199 19 F CB -0.290 38.546 39.000 -0.274 0.000 0.972 19 F HN -0.111 8.318 8.300 0.214 0.000 0.474 20 L N -2.578 118.102 121.223 -0.906 0.000 2.127 20 L HA -0.582 nan 4.340 nan 0.000 0.211 20 L C 2.077 178.668 176.870 -0.464 0.000 1.089 20 L CA 3.003 57.310 54.840 -0.888 0.000 0.757 20 L CB -1.036 40.611 42.059 -0.686 0.000 0.899 20 L HN -0.053 7.768 8.230 -0.681 0.000 0.434 21 N N -0.928 117.601 118.700 -0.285 0.000 2.142 21 N HA -0.313 nan 4.740 nan 0.000 0.186 21 N C 2.017 177.453 175.510 -0.123 0.000 1.023 21 N CA 3.408 56.365 53.050 -0.155 0.000 0.852 21 N CB -0.214 38.221 38.487 -0.085 0.000 0.998 21 N HN -0.341 7.767 8.380 -0.266 0.112 0.424 22 D N 0.488 120.820 120.400 -0.113 0.000 2.117 22 D HA -0.216 nan 4.640 nan 0.000 0.198 22 D C 2.343 178.594 176.300 -0.081 0.000 0.982 22 D CA 3.215 57.185 54.000 -0.051 0.000 0.828 22 D CB -0.160 40.655 40.800 0.025 0.000 0.967 22 D HN -0.082 8.123 8.370 -0.128 0.088 0.464 23 L N -0.015 121.094 121.223 -0.190 0.000 2.017 23 L HA -0.336 nan 4.340 nan 0.000 0.208 23 L C 1.559 178.349 176.870 -0.134 0.000 1.073 23 L CA 3.104 57.833 54.840 -0.185 0.000 0.745 23 L CB -0.214 41.608 42.059 -0.394 0.000 0.894 23 L HN -0.031 8.013 8.230 -0.309 0.000 0.432 24 R N -1.977 118.425 120.500 -0.164 0.000 2.081 24 R HA -0.476 nan 4.340 nan 0.000 0.235 24 R C 2.521 178.791 176.300 -0.050 0.000 1.131 24 R CA 4.343 60.382 56.100 -0.102 0.000 0.960 24 R CB -0.540 29.696 30.300 -0.107 0.000 0.856 24 R HN 0.154 8.287 8.270 -0.228 0.000 0.436 25 N N -1.544 117.127 118.700 -0.047 0.000 2.396 25 N HA -0.223 nan 4.740 nan 0.000 0.180 25 N C 1.437 176.943 175.510 -0.007 0.000 1.028 25 N CA 2.499 55.537 53.050 -0.020 0.000 0.893 25 N CB -0.107 38.370 38.487 -0.016 0.000 0.967 25 N HN -0.404 7.935 8.380 -0.069 0.000 0.440 26 E N -0.262 119.933 120.200 -0.009 0.000 2.086 26 E HA -0.066 nan 4.350 nan 0.000 0.190 26 E C 0.598 177.206 176.600 0.014 0.000 0.975 26 E CA 1.583 57.989 56.400 0.009 0.000 0.813 26 E CB -0.119 29.593 29.700 0.021 0.000 0.768 26 E HN -0.319 7.877 8.360 -0.026 0.149 0.457 27 A N -1.720 121.106 122.820 0.009 0.000 1.897 27 A HA -0.117 nan 4.320 nan 0.000 0.215 27 A C 0.629 178.232 177.584 0.030 0.000 1.181 27 A CA 1.495 53.547 52.037 0.025 0.000 0.620 27 A CB 0.255 19.269 19.000 0.024 0.000 0.821 27 A HN 0.044 8.189 8.150 -0.007 0.000 0.443 28 K N -0.695 119.721 120.400 0.027 0.000 2.397 28 K HA -0.219 nan 4.320 nan 0.000 0.265 28 K C -0.544 176.075 176.600 0.031 0.000 0.982 28 K CA 0.147 56.458 56.287 0.039 0.000 0.931 28 K CB 0.128 32.647 32.500 0.032 0.000 0.943 28 K HN -0.443 7.815 8.250 0.013 0.000 0.501 29 D N 2.213 122.638 120.400 0.042 0.000 2.308 29 D HA 0.128 nan 4.640 nan 0.000 0.251 29 D C -0.690 175.625 176.300 0.025 0.000 1.127 29 D CA -2.102 51.916 54.000 0.030 0.000 0.876 29 D CB 0.984 41.814 40.800 0.051 0.000 1.176 29 D HN -0.301 8.105 8.370 0.061 0.000 0.446 30 P HA -0.176 nan 4.420 nan 0.000 0.217 30 P C -0.573 176.735 177.300 0.014 0.000 1.148 30 P CA 1.807 64.914 63.100 0.012 0.000 0.834 30 P CB 0.406 32.109 31.700 0.006 0.000 0.783 31 S N -6.215 109.496 115.700 0.019 0.000 2.663 31 S HA 0.053 nan 4.470 nan 0.000 0.247 31 S C 0.136 174.752 174.600 0.026 0.000 1.074 31 S CA -0.188 58.022 58.200 0.018 0.000 0.955 31 S CB 1.446 64.654 63.200 0.013 0.000 0.901 31 S HN -0.509 8.053 8.310 0.022 -0.239 0.505 32 L N 4.598 125.847 121.223 0.044 0.000 2.584 32 L HA -0.159 nan 4.340 nan 0.000 0.272 32 L C -1.380 175.522 176.870 0.053 0.000 1.195 32 L CA 1.524 56.402 54.840 0.063 0.000 0.920 32 L CB 0.102 42.226 42.059 0.108 0.000 1.173 32 L HN -0.422 8.150 8.230 0.045 -0.315 0.489 33 K N 2.981 123.403 120.400 0.037 0.000 2.589 33 K HA 0.474 nan 4.320 nan 0.000 0.265 33 K C -1.920 174.680 176.600 -0.000 0.000 0.935 33 K CA -0.737 55.568 56.287 0.030 0.000 0.850 33 K CB 3.652 36.166 32.500 0.022 0.000 1.372 33 K HN -0.121 8.146 8.250 0.029 0.000 0.420 34 c N 2.827 121.439 118.600 0.020 0.000 2.396 34 c HA 0.375 nan 4.570 nan 0.000 0.321 34 c C -0.057 174.081 174.090 0.080 0.000 1.233 34 c CA -0.382 55.932 56.329 -0.025 0.000 1.440 34 c CB 0.583 43.116 42.510 0.039 0.000 2.110 34 c HN 0.575 8.839 8.230 0.057 0.000 0.473 35 Y N 2.279 122.569 120.300 -0.018 0.000 3.589 35 Y HA -0.524 nan 4.550 nan 0.000 0.218 35 Y C 0.409 176.315 175.900 0.009 0.000 1.234 35 Y CA 1.107 59.203 58.100 -0.006 0.000 1.576 35 Y CB -3.027 35.430 38.460 -0.005 0.000 1.487 35 Y HN 1.262 9.113 8.280 -0.384 0.199 0.616 36 G N -3.607 105.244 108.800 0.085 0.000 2.184 36 G HA2 -0.498 nan 3.960 nan 0.000 0.264 36 G HA3 -0.498 nan 3.960 nan 0.000 0.264 36 G C -0.571 174.375 174.900 0.076 0.000 0.975 36 G CA 0.118 45.261 45.100 0.071 0.000 0.642 36 G HN 0.178 8.368 8.290 0.021 0.112 0.536 37 I N 1.803 122.429 120.570 0.093 0.000 2.321 37 I HA 0.221 nan 4.170 nan 0.000 0.291 37 I C -1.962 174.197 176.117 0.072 0.000 0.998 37 I CA -3.173 58.180 61.300 0.087 0.000 1.227 37 I CB 0.960 39.025 38.000 0.109 0.000 1.368 37 I HN -0.323 7.758 8.210 0.111 0.195 0.466 38 P HA 0.070 nan 4.420 nan 0.000 0.268 38 P C -1.882 175.462 177.300 0.074 0.000 1.205 38 P CA -0.462 62.672 63.100 0.056 0.000 0.771 38 P CB 0.459 32.185 31.700 0.043 0.000 0.858 39 M N 1.805 121.452 119.600 0.079 0.000 2.508 39 M HA 0.619 nan 4.480 nan 0.000 0.327 39 M C -1.361 175.014 176.300 0.125 0.000 1.160 39 M CA -1.575 53.784 55.300 0.098 0.000 0.980 39 M CB 3.591 36.242 32.600 0.085 0.000 1.693 39 M HN 0.251 8.483 8.290 0.071 0.100 0.452 40 L N 4.816 126.135 121.223 0.160 0.000 2.476 40 L HA 0.080 nan 4.340 nan 0.000 0.264 40 L C -1.620 175.351 176.870 0.169 0.000 1.224 40 L CA -0.799 54.141 54.840 0.166 0.000 0.821 40 L CB -1.475 40.715 42.059 0.219 0.000 1.101 40 L HN 0.293 8.620 8.230 0.162 0.000 0.488 41 P HA 0.052 nan 4.420 nan 0.000 0.278 41 P C -1.894 175.183 177.300 -0.372 0.000 1.258 41 P CA -1.044 62.018 63.100 -0.063 0.000 0.811 41 P CB 0.876 32.528 31.700 -0.079 0.000 1.063 42 N N -1.051 117.248 118.700 -0.669 0.000 2.416 42 N HA -0.200 nan 4.740 nan 0.000 0.246 42 N C 1.912 177.109 175.510 -0.523 0.000 1.260 42 N CA 0.891 53.281 53.050 -1.101 0.000 0.897 42 N CB 1.514 39.593 38.487 -0.681 0.000 1.110 42 N HN 0.242 8.382 8.380 -0.401 0.000 0.439 43 T N 4.715 119.013 114.554 -0.427 0.000 2.977 43 T HA -0.191 nan 4.350 nan 0.000 0.271 43 T C 1.506 176.089 174.700 -0.196 0.000 1.105 43 T CA 2.801 64.757 62.100 -0.240 0.000 1.116 43 T CB -0.321 68.450 68.868 -0.163 0.000 0.878 43 T HN 0.436 8.370 8.240 -0.509 0.000 0.509 44 N N -0.306 118.276 118.700 -0.197 0.000 2.463 44 N HA 0.003 nan 4.740 nan 0.000 0.181 44 N C 0.206 175.635 175.510 -0.135 0.000 1.078 44 N CA 1.228 54.193 53.050 -0.142 0.000 0.902 44 N CB 0.727 39.145 38.487 -0.115 0.000 0.970 44 N HN -0.210 8.280 8.380 -0.245 -0.256 0.451 45 T N 3.510 117.968 114.554 -0.159 0.000 2.907 45 T HA -0.008 nan 4.350 nan 0.000 0.298 45 T C -0.912 173.709 174.700 -0.132 0.000 1.017 45 T CA 1.662 63.685 62.100 -0.128 0.000 1.118 45 T CB 0.419 69.214 68.868 -0.123 0.000 0.948 45 T HN -0.565 7.398 8.240 -0.198 0.158 0.531 46 N N 3.365 122.005 118.700 -0.100 0.000 2.361 46 N HA 0.448 nan 4.740 nan 0.000 0.302 46 N C -0.935 174.536 175.510 -0.066 0.000 1.074 46 N CA -2.146 50.846 53.050 -0.097 0.000 0.850 46 N CB 2.050 40.492 38.487 -0.074 0.000 1.228 46 N HN 0.127 8.459 8.380 -0.080 0.000 0.491 47 P HA 0.166 nan 4.420 nan 0.000 0.274 47 P C -0.643 176.548 177.300 -0.180 0.000 1.256 47 P CA -0.561 62.485 63.100 -0.090 0.000 0.795 47 P CB 1.054 32.738 31.700 -0.025 0.000 1.038 48 K N -2.579 117.599 120.400 -0.369 0.000 2.361 48 K HA 0.099 nan 4.320 nan 0.000 0.194 48 K C -0.464 175.726 176.600 -0.683 0.000 1.032 48 K CA 1.046 56.966 56.287 -0.612 0.000 1.048 48 K CB 1.392 33.338 32.500 -0.925 0.000 0.842 48 K HN 0.460 8.486 8.250 -0.373 0.000 0.526 49 Y N -3.977 116.337 120.300 0.024 0.000 2.665 49 Y HA 0.660 nan 4.550 nan 0.000 0.336 49 Y C -1.822 174.104 175.900 0.044 0.000 1.085 49 Y CA -1.880 56.244 58.100 0.041 0.000 1.096 49 Y CB 2.716 41.203 38.460 0.043 0.000 1.301 49 Y HN -0.805 7.302 8.280 -0.209 0.047 0.493 50 V N -1.087 118.978 119.914 0.253 0.000 2.852 50 V HA 0.435 nan 4.120 nan 0.000 0.300 50 V C -2.466 173.723 176.094 0.158 0.000 1.205 50 V CA -0.725 61.672 62.300 0.162 0.000 0.940 50 V CB 3.746 35.639 31.823 0.116 0.000 1.047 50 V HN 0.038 8.412 8.190 0.308 0.000 0.429 51 L N 8.529 129.835 121.223 0.138 0.000 2.360 51 L HA 0.844 nan 4.340 nan 0.000 0.271 51 L C -1.455 175.507 176.870 0.154 0.000 1.057 51 L CA -1.679 53.241 54.840 0.134 0.000 0.803 51 L CB 2.410 44.536 42.059 0.112 0.000 1.207 51 L HN 0.260 8.566 8.230 0.128 0.000 0.445 52 V N 3.047 123.061 119.914 0.167 0.000 2.419 52 V HA 0.261 nan 4.120 nan 0.000 0.287 52 V C -1.962 174.223 176.094 0.152 0.000 1.017 52 V CA -1.008 61.414 62.300 0.203 0.000 0.844 52 V CB 1.689 33.674 31.823 0.269 0.000 1.011 52 V HN 0.749 9.033 8.190 0.157 0.000 0.429 53 E N 8.305 128.578 120.200 0.121 0.000 2.152 53 E HA 0.488 nan 4.350 nan 0.000 0.285 53 E C -1.584 175.044 176.600 0.046 0.000 1.043 53 E CA -1.450 55.000 56.400 0.084 0.000 0.839 53 E CB 1.716 31.457 29.700 0.069 0.000 1.069 53 E HN 0.684 9.024 8.360 0.131 0.098 0.399 54 L N 7.427 128.679 121.223 0.049 0.000 2.259 54 L HA 0.264 nan 4.340 nan 0.000 0.288 54 L C -1.153 175.707 176.870 -0.017 0.000 1.051 54 L CA -1.166 53.689 54.840 0.024 0.000 0.824 54 L CB -0.156 41.953 42.059 0.084 0.000 1.206 54 L HN 0.790 9.064 8.230 0.073 0.000 0.429 55 Q N 4.551 124.309 119.800 -0.070 0.000 2.441 55 Q HA 0.233 nan 4.340 nan 0.000 0.234 55 Q C 0.126 176.068 176.000 -0.097 0.000 1.078 55 Q CA -0.872 54.885 55.803 -0.077 0.000 0.907 55 Q CB -0.042 28.646 28.738 -0.084 0.000 1.269 55 Q HN 0.461 8.667 8.270 -0.107 0.000 0.502 56 G N 3.487 112.244 108.800 -0.072 0.000 2.535 56 G HA2 0.286 nan 3.960 nan 0.000 0.282 56 G HA3 0.286 nan 3.960 nan 0.000 0.282 56 G C -0.994 173.865 174.900 -0.067 0.000 1.350 56 G CA -1.092 43.964 45.100 -0.072 0.000 1.039 56 G HN 0.289 8.543 8.290 -0.060 0.000 0.509 57 S N 0.151 115.814 115.700 -0.061 0.000 2.617 57 S HA 0.048 nan 4.470 nan 0.000 0.269 57 S C 0.294 174.868 174.600 -0.044 0.000 1.292 57 S CA 0.469 58.639 58.200 -0.051 0.000 1.010 57 S CB 0.810 63.983 63.200 -0.046 0.000 0.944 57 S HN 0.070 8.629 8.310 -0.061 -0.286 0.536 58 N N -0.558 118.121 118.700 -0.036 0.000 2.747 58 N HA -0.312 nan 4.740 nan 0.000 0.249 58 N C -0.712 174.781 175.510 -0.029 0.000 1.107 58 N CA 1.061 54.093 53.050 -0.030 0.000 0.707 58 N CB -1.181 37.289 38.487 -0.029 0.000 1.054 58 N HN 0.451 8.810 8.380 -0.035 0.000 0.555 59 K N -3.879 116.503 120.400 -0.030 0.000 3.096 59 K HA -0.375 nan 4.320 nan 0.000 0.266 59 K C -1.386 175.199 176.600 -0.025 0.000 1.043 59 K CA 1.237 57.508 56.287 -0.025 0.000 0.758 59 K CB -0.968 31.522 32.500 -0.018 0.000 1.260 59 K HN 0.265 8.472 8.250 -0.033 0.023 0.481 60 K N -0.596 119.782 120.400 -0.037 0.000 2.339 60 K HA 0.341 nan 4.320 nan 0.000 0.264 60 K C -1.293 175.275 176.600 -0.053 0.000 0.986 60 K CA -1.721 54.538 56.287 -0.046 0.000 0.866 60 K CB 1.028 33.488 32.500 -0.067 0.000 1.103 60 K HN -0.633 7.591 8.250 -0.043 0.000 0.441 61 T N 5.000 119.532 114.554 -0.037 0.000 2.916 61 T HA 0.673 nan 4.350 nan 0.000 0.292 61 T C -1.757 172.927 174.700 -0.028 0.000 1.055 61 T CA -0.710 61.373 62.100 -0.028 0.000 1.009 61 T CB 2.749 71.617 68.868 -0.000 0.000 1.118 61 T HN -0.189 8.039 8.240 -0.021 0.000 0.497 62 I N 1.449 122.011 120.570 -0.013 0.000 2.610 62 I HA 0.339 nan 4.170 nan 0.000 0.289 62 I C -1.653 174.525 176.117 0.102 0.000 1.163 62 I CA -0.701 60.610 61.300 0.018 0.000 1.044 62 I CB 4.718 42.625 38.000 -0.154 0.000 1.251 62 I HN 0.216 8.426 8.210 -0.001 0.000 0.424 63 T N 8.642 123.290 114.554 0.157 0.000 2.767 63 T HA 0.616 nan 4.350 nan 0.000 0.284 63 T C -1.245 173.584 174.700 0.216 0.000 0.973 63 T CA -0.559 61.638 62.100 0.161 0.000 0.996 63 T CB 0.581 69.527 68.868 0.131 0.000 0.927 63 T HN 0.711 8.953 8.240 0.179 0.106 0.456 64 L N 6.161 127.504 121.223 0.199 0.000 2.307 64 L HA 0.706 nan 4.340 nan 0.000 0.282 64 L C -1.791 175.178 176.870 0.166 0.000 1.051 64 L CA -1.029 53.935 54.840 0.207 0.000 0.804 64 L CB 1.901 44.071 42.059 0.185 0.000 1.197 64 L HN 1.021 9.250 8.230 0.176 0.106 0.431 65 M N 5.149 124.839 119.600 0.150 0.000 2.149 65 M HA 0.590 nan 4.480 nan 0.000 0.342 65 M C -2.123 174.258 176.300 0.134 0.000 1.068 65 M CA -0.860 54.500 55.300 0.100 0.000 0.991 65 M CB 1.734 34.339 32.600 0.008 0.000 1.596 65 M HN 0.680 9.074 8.290 0.173 0.000 0.439 66 L N 5.075 126.396 121.223 0.163 0.000 2.362 66 L HA 0.714 nan 4.340 nan 0.000 0.271 66 L C -2.083 174.959 176.870 0.287 0.000 1.002 66 L CA -1.359 53.601 54.840 0.200 0.000 0.818 66 L CB 2.491 44.646 42.059 0.159 0.000 1.298 66 L HN 0.665 8.993 8.230 0.163 0.000 0.420 67 R N 1.605 122.292 120.500 0.313 0.000 2.234 67 R HA 0.209 nan 4.340 nan 0.000 0.324 67 R C 0.740 177.164 176.300 0.206 0.000 1.054 67 R CA -0.004 56.303 56.100 0.345 0.000 0.912 67 R CB 0.898 31.377 30.300 0.298 0.000 1.030 67 R HN 0.283 8.725 8.270 0.287 0.000 0.455 68 R N 8.483 129.055 120.500 0.121 0.000 2.096 68 R HA -0.377 nan 4.340 nan 0.000 0.235 68 R C 1.452 177.806 176.300 0.090 0.000 1.127 68 R CA 3.098 59.245 56.100 0.079 0.000 0.968 68 R CB -0.360 29.949 30.300 0.014 0.000 0.861 68 R HN 0.672 8.992 8.270 0.083 0.000 0.440 69 N N -2.007 116.723 118.700 0.050 0.000 2.094 69 N HA -0.291 nan 4.740 nan 0.000 0.191 69 N C -0.249 175.366 175.510 0.174 0.000 1.023 69 N CA 3.033 56.114 53.050 0.051 0.000 0.857 69 N CB 0.438 38.909 38.487 -0.028 0.000 1.013 69 N HN 0.348 8.735 8.380 0.011 0.000 0.426 70 N N -4.594 114.251 118.700 0.240 0.000 2.116 70 N HA 0.054 nan 4.740 nan 0.000 0.230 70 N C -0.115 175.717 175.510 0.537 0.000 1.326 70 N CA -1.211 52.106 53.050 0.445 0.000 0.867 70 N CB 0.993 39.654 38.487 0.289 0.000 1.174 70 N HN -0.793 7.695 8.380 0.202 0.013 0.506 71 L N -3.441 117.976 121.223 0.324 0.000 4.429 71 L HA -0.538 nan 4.340 nan 0.000 0.422 71 L C -1.060 175.925 176.870 0.190 0.000 1.149 71 L CA 1.546 56.495 54.840 0.182 0.000 0.972 71 L CB -1.879 40.177 42.059 -0.005 0.000 2.059 71 L HN -0.033 8.358 8.230 0.269 0.000 0.870 72 Y N -1.946 118.402 120.300 0.081 0.000 2.397 72 Y HA -0.186 nan 4.550 nan 0.000 0.335 72 Y C 0.329 176.288 175.900 0.099 0.000 1.213 72 Y CA 0.433 58.569 58.100 0.061 0.000 1.391 72 Y CB 1.380 39.876 38.460 0.060 0.000 1.293 72 Y HN -0.731 8.115 8.280 0.561 -0.229 0.557 73 V N 4.374 124.394 119.914 0.177 0.000 2.389 73 V HA 0.025 nan 4.120 nan 0.000 0.264 73 V C -0.235 176.104 176.094 0.409 0.000 1.049 73 V CA 0.265 62.715 62.300 0.251 0.000 0.932 73 V CB -0.731 31.232 31.823 0.234 0.000 1.011 73 V HN 0.459 8.664 8.190 0.024 0.000 0.475 74 M N 5.489 125.289 119.600 0.332 0.000 2.476 74 M HA 0.106 nan 4.480 nan 0.000 0.262 74 M C -0.069 176.419 176.300 0.313 0.000 1.111 74 M CA 2.172 57.673 55.300 0.336 0.000 1.127 74 M CB 1.147 33.835 32.600 0.148 0.000 1.376 74 M HN 0.570 9.007 8.290 0.245 0.000 0.465 75 G N -6.342 102.574 108.800 0.194 0.000 2.315 75 G HA2 0.295 nan 3.960 nan 0.000 0.294 75 G HA3 0.295 nan 3.960 nan 0.000 0.294 75 G C -3.190 171.793 174.900 0.138 0.000 1.300 75 G CA 0.481 45.593 45.100 0.020 0.000 0.843 75 G HN -0.846 7.576 8.290 0.221 0.000 0.527 76 Y N -5.058 115.250 120.300 0.014 0.000 2.655 76 Y HA 0.964 nan 4.550 nan 0.000 0.336 76 Y C -2.917 173.067 175.900 0.141 0.000 1.154 76 Y CA -2.619 55.516 58.100 0.058 0.000 1.055 76 Y CB 3.335 41.824 38.460 0.047 0.000 1.295 76 Y HN 0.199 8.296 8.280 -0.306 0.000 0.465 77 S N -1.381 114.478 115.700 0.266 0.000 2.627 77 S HA 0.775 nan 4.470 nan 0.000 0.283 77 S C -1.796 172.960 174.600 0.261 0.000 1.127 77 S CA -1.822 56.518 58.200 0.234 0.000 0.863 77 S CB 2.926 66.232 63.200 0.175 0.000 1.121 77 S HN 0.694 9.103 8.310 0.339 0.105 0.479 78 D N -2.350 118.190 120.400 0.235 0.000 2.753 78 D HA 0.482 nan 4.640 nan 0.000 0.224 78 D C -2.987 173.428 176.300 0.192 0.000 1.213 78 D CA -2.150 51.961 54.000 0.185 0.000 0.833 78 D CB 1.874 42.776 40.800 0.169 0.000 1.607 78 D HN 0.217 8.730 8.370 0.239 0.000 0.463 79 P HA 0.166 nan 4.420 nan 0.000 0.267 79 P C -2.209 175.236 177.300 0.242 0.000 1.209 79 P CA 0.554 63.746 63.100 0.153 0.000 0.763 79 P CB 0.134 31.888 31.700 0.089 0.000 0.816 80 F N 4.899 124.873 119.950 0.040 0.000 2.563 80 F HA 0.268 nan 4.527 nan 0.000 0.316 80 F C -0.987 174.824 175.800 0.019 0.000 1.076 80 F CA -1.833 56.187 58.000 0.034 0.000 0.921 80 F CB 4.075 43.096 39.000 0.034 0.000 1.209 80 F HN 0.176 8.527 8.300 0.259 0.104 0.462 81 E N 1.411 121.132 120.200 -0.800 0.000 3.500 81 E HA -0.560 nan 4.350 nan 0.000 0.337 81 E C -0.075 176.391 176.600 -0.224 0.000 1.533 81 E CA 2.001 58.060 56.400 -0.569 0.000 1.949 81 E CB -0.339 29.032 29.700 -0.547 0.000 1.853 81 E HN 0.171 7.730 8.360 -1.335 0.000 0.459 82 T N -2.797 111.671 114.554 -0.143 0.000 2.571 82 T HA -0.208 nan 4.350 nan 0.000 0.255 82 T C 0.393 175.074 174.700 -0.033 0.000 1.100 82 T CA 2.604 64.661 62.100 -0.072 0.000 1.199 82 T CB -0.200 68.637 68.868 -0.051 0.000 0.870 82 T HN 0.219 8.369 8.240 -0.150 0.000 0.399 83 N N -0.081 118.614 118.700 -0.009 0.000 2.433 83 N HA 0.096 nan 4.740 nan 0.000 0.270 83 N C -1.129 174.406 175.510 0.043 0.000 1.354 83 N CA -0.243 52.817 53.050 0.016 0.000 0.889 83 N CB 0.968 39.462 38.487 0.013 0.000 1.285 83 N HN 0.016 8.390 8.380 -0.010 0.000 0.503 84 K N 0.102 120.540 120.400 0.063 0.000 2.087 84 K HA 0.208 nan 4.320 nan 0.000 0.255 84 K C -1.598 175.094 176.600 0.154 0.000 0.988 84 K CA -0.895 55.464 56.287 0.119 0.000 0.915 84 K CB 2.161 34.767 32.500 0.177 0.000 1.043 84 K HN -0.443 7.764 8.250 0.038 0.065 0.457 85 c N 2.313 121.002 118.600 0.150 0.000 2.356 85 c HA 0.442 nan 4.570 nan 0.000 0.324 85 c C -1.425 172.750 174.090 0.141 0.000 1.167 85 c CA -1.969 54.449 56.329 0.148 0.000 1.420 85 c CB 0.118 42.701 42.510 0.122 0.000 2.036 85 c HN 0.333 8.646 8.230 0.138 0.000 0.435 86 R N 10.081 130.633 120.500 0.086 0.000 2.202 86 R HA 0.589 nan 4.340 nan 0.000 0.334 86 R C -1.707 174.492 176.300 -0.167 0.000 1.036 86 R CA -1.092 54.910 56.100 -0.164 0.000 0.878 86 R CB 1.952 32.026 30.300 -0.375 0.000 1.067 86 R HN 0.324 8.684 8.270 0.150 0.000 0.457 87 Y N 4.435 124.562 120.300 -0.289 0.000 2.361 87 Y HA 0.674 nan 4.550 nan 0.000 0.332 87 Y C -1.827 173.770 175.900 -0.504 0.000 1.101 87 Y CA -3.003 54.948 58.100 -0.249 0.000 1.137 87 Y CB 1.954 40.319 38.460 -0.158 0.000 1.207 87 Y HN 0.881 8.793 8.280 -0.613 0.000 0.463 88 H N 1.468 120.284 119.070 -0.423 0.000 2.860 88 H HA 0.340 nan 4.556 nan 0.000 0.312 88 H C -1.407 173.687 175.328 -0.390 0.000 0.995 88 H CA -1.644 54.073 56.048 -0.551 0.000 1.311 88 H CB 1.804 30.974 29.762 -0.986 0.000 1.478 88 H HN 0.630 8.856 8.280 -0.090 0.000 0.508 89 I N 1.847 122.340 120.570 -0.128 0.000 2.440 89 I HA 0.227 nan 4.170 nan 0.000 0.294 89 I C -0.683 175.387 176.117 -0.078 0.000 0.995 89 I CA -1.142 60.125 61.300 -0.055 0.000 1.306 89 I CB 1.398 39.417 38.000 0.031 0.000 1.407 89 I HN 0.546 8.671 8.210 -0.143 0.000 0.501 90 F N 5.422 125.364 119.950 -0.013 0.000 2.484 90 F HA -0.119 nan 4.527 nan 0.000 0.360 90 F C 1.063 176.848 175.800 -0.024 0.000 1.101 90 F CA 0.876 58.860 58.000 -0.028 0.000 1.251 90 F CB 0.199 39.218 39.000 0.031 0.000 1.132 90 F HN 0.257 8.644 8.300 0.146 0.000 0.570 91 N N 4.402 123.241 118.700 0.231 0.000 2.184 91 N HA -0.383 nan 4.740 nan 0.000 0.190 91 N C 0.046 175.627 175.510 0.118 0.000 1.011 91 N CA 3.077 56.203 53.050 0.128 0.000 0.867 91 N CB 0.363 38.928 38.487 0.130 0.000 0.993 91 N HN -0.044 8.504 8.380 0.279 0.000 0.433 92 D N -4.523 115.958 120.400 0.135 0.000 2.319 92 D HA -0.067 nan 4.640 nan 0.000 0.230 92 D C -0.172 176.174 176.300 0.078 0.000 1.094 92 D CA -0.701 53.345 54.000 0.077 0.000 0.856 92 D CB -0.675 40.140 40.800 0.025 0.000 0.915 92 D HN 0.079 8.528 8.370 0.191 0.036 0.517 93 I N 2.188 122.822 120.570 0.107 0.000 2.353 93 I HA 0.154 nan 4.170 nan 0.000 0.293 93 I C -0.841 175.312 176.117 0.059 0.000 0.992 93 I CA -1.034 60.319 61.300 0.088 0.000 1.268 93 I CB -0.057 38.007 38.000 0.106 0.000 1.387 93 I HN -0.207 7.906 8.210 0.129 0.175 0.478 94 S N 5.887 121.614 115.700 0.045 0.000 2.599 94 S HA 0.269 nan 4.470 nan 0.000 0.294 94 S C 0.007 174.625 174.600 0.029 0.000 1.094 94 S CA -1.129 57.091 58.200 0.033 0.000 0.931 94 S CB 3.101 66.317 63.200 0.026 0.000 1.093 94 S HN 0.397 8.734 8.310 0.046 0.000 0.488 95 G N 1.660 110.473 108.800 0.022 0.000 2.583 95 G HA2 -0.395 nan 3.960 nan 0.000 0.292 95 G HA3 -0.395 nan 3.960 nan 0.000 0.292 95 G C 1.265 176.177 174.900 0.019 0.000 1.203 95 G CA 0.943 46.054 45.100 0.019 0.000 0.987 95 G HN 0.259 8.561 8.290 0.021 0.000 0.554 96 T N -1.258 113.310 114.554 0.023 0.000 2.833 96 T HA -0.267 nan 4.350 nan 0.000 0.269 96 T C 1.858 176.580 174.700 0.037 0.000 1.054 96 T CA 2.733 64.848 62.100 0.025 0.000 1.135 96 T CB -0.309 68.576 68.868 0.029 0.000 0.869 96 T HN 0.090 8.344 8.240 0.022 0.000 0.466 97 E N 1.220 121.453 120.200 0.055 0.000 2.209 97 E HA -0.366 nan 4.350 nan 0.000 0.196 97 E C 2.233 178.837 176.600 0.006 0.000 0.993 97 E CA 2.993 59.435 56.400 0.070 0.000 0.819 97 E CB -0.413 29.345 29.700 0.097 0.000 0.745 97 E HN -0.278 8.090 8.360 0.051 0.023 0.477 98 R N -2.321 118.184 120.500 0.007 0.000 2.115 98 R HA -0.268 nan 4.340 nan 0.000 0.230 98 R C 2.500 178.772 176.300 -0.046 0.000 1.111 98 R CA 3.094 59.189 56.100 -0.007 0.000 0.976 98 R CB -0.133 30.174 30.300 0.011 0.000 0.870 98 R HN -0.598 7.549 8.270 0.019 0.134 0.445 99 Q N -0.408 119.366 119.800 -0.043 0.000 2.137 99 Q HA -0.154 nan 4.340 nan 0.000 0.198 99 Q C 1.838 177.781 176.000 -0.095 0.000 0.960 99 Q CA 2.593 58.352 55.803 -0.073 0.000 0.847 99 Q CB -0.650 28.063 28.738 -0.041 0.000 0.915 99 Q HN -0.435 7.702 8.270 -0.018 0.123 0.448 100 D N 0.725 121.088 120.400 -0.061 0.000 2.123 100 D HA -0.283 nan 4.640 nan 0.000 0.196 100 D C 2.646 178.821 176.300 -0.209 0.000 0.992 100 D CA 3.538 57.492 54.000 -0.077 0.000 0.833 100 D CB -0.300 40.511 40.800 0.019 0.000 0.954 100 D HN -0.133 8.145 8.370 -0.027 0.076 0.455 101 V N -0.383 119.396 119.914 -0.225 0.000 2.295 101 V HA -0.388 nan 4.120 nan 0.000 0.246 101 V C 1.756 177.715 176.094 -0.225 0.000 1.049 101 V CA 4.269 66.436 62.300 -0.222 0.000 1.024 101 V CB -0.541 31.206 31.823 -0.127 0.000 0.648 101 V HN -0.097 7.993 8.190 -0.167 0.000 0.447 102 E N -1.235 118.778 120.200 -0.312 0.000 2.031 102 E HA -0.418 nan 4.350 nan 0.000 0.193 102 E C 2.067 178.400 176.600 -0.445 0.000 0.994 102 E CA 3.474 59.485 56.400 -0.648 0.000 0.800 102 E CB 0.067 29.303 29.700 -0.772 0.000 0.752 102 E HN -0.547 7.668 8.360 -0.242 0.000 0.447 103 T N -5.403 108.990 114.554 -0.268 0.000 3.023 103 T HA -0.019 nan 4.350 nan 0.000 0.266 103 T C 1.853 176.490 174.700 -0.106 0.000 1.093 103 T CA 2.712 64.714 62.100 -0.165 0.000 1.129 103 T CB -0.411 68.395 68.868 -0.103 0.000 0.899 103 T HN 0.046 8.145 8.240 -0.236 0.000 0.491 104 T N 2.288 116.776 114.554 -0.109 0.000 2.851 104 T HA -0.043 nan 4.350 nan 0.000 0.262 104 T C 1.170 175.845 174.700 -0.042 0.000 1.043 104 T CA 2.492 64.557 62.100 -0.058 0.000 1.140 104 T CB -0.043 68.773 68.868 -0.086 0.000 0.872 104 T HN -0.144 7.974 8.240 -0.151 0.031 0.446 105 L N -0.992 120.192 121.223 -0.065 0.000 2.044 105 L HA -0.114 nan 4.340 nan 0.000 0.205 105 L C 0.305 177.178 176.870 0.006 0.000 1.075 105 L CA 2.738 57.573 54.840 -0.009 0.000 0.747 105 L CB 1.010 43.078 42.059 0.015 0.000 0.903 105 L HN -0.420 7.741 8.230 -0.115 0.000 0.435 106 c N -0.982 117.594 118.600 -0.040 0.000 2.566 106 c HA 0.384 nan 4.570 nan 0.000 0.300 106 c C -1.756 172.310 174.090 -0.041 0.000 1.147 106 c CA -2.543 53.778 56.329 -0.013 0.000 1.644 106 c CB -2.277 40.248 42.510 0.024 0.000 1.691 106 c HN -0.408 7.755 8.230 -0.112 0.000 0.440 107 P HA -0.233 nan 4.420 nan 0.000 0.220 107 P C -0.590 176.702 177.300 -0.014 0.000 1.144 107 P CA 1.227 64.316 63.100 -0.018 0.000 0.800 107 P CB 0.095 31.795 31.700 0.001 0.000 0.772 108 N N -2.399 116.299 118.700 -0.002 0.000 2.521 108 N HA 0.055 nan 4.740 nan 0.000 0.236 108 N C 0.047 175.558 175.510 0.002 0.000 1.067 108 N CA -1.532 51.521 53.050 0.005 0.000 0.939 108 N CB 0.376 38.874 38.487 0.018 0.000 1.201 108 N HN -0.530 7.796 8.380 0.004 0.057 0.511 109 A N 7.144 129.959 122.820 -0.009 0.000 2.024 109 A HA -0.247 nan 4.320 nan 0.000 0.220 109 A C 0.820 178.409 177.584 0.009 0.000 1.164 109 A CA 2.514 54.545 52.037 -0.011 0.000 0.643 109 A CB -0.346 18.645 19.000 -0.015 0.000 0.806 109 A HN 0.541 8.685 8.150 -0.011 0.000 0.451 110 N N -3.509 115.199 118.700 0.014 0.000 2.354 110 N HA -0.145 nan 4.740 nan 0.000 0.179 110 N C 0.630 176.159 175.510 0.031 0.000 1.021 110 N CA 1.821 54.882 53.050 0.020 0.000 0.887 110 N CB 0.264 38.760 38.487 0.015 0.000 0.974 110 N HN 0.120 8.465 8.380 0.010 0.041 0.437 111 S N -2.241 113.483 115.700 0.039 0.000 2.578 111 S HA 0.156 nan 4.470 nan 0.000 0.231 111 S C -0.855 173.795 174.600 0.083 0.000 0.994 111 S CA -0.060 58.173 58.200 0.054 0.000 0.956 111 S CB 1.156 64.385 63.200 0.048 0.000 0.870 111 S HN -0.523 7.879 8.310 0.034 -0.072 0.494 112 R N 0.222 120.780 120.500 0.096 0.000 2.357 112 R HA 0.351 nan 4.340 nan 0.000 0.296 112 R C -1.387 175.023 176.300 0.183 0.000 1.052 112 R CA -0.772 55.429 56.100 0.168 0.000 0.988 112 R CB 1.040 31.450 30.300 0.182 0.000 1.025 112 R HN -0.693 7.621 8.270 0.073 0.000 0.469 113 V N 4.625 124.600 119.914 0.102 0.000 2.715 113 V HA 0.397 nan 4.120 nan 0.000 0.310 113 V C -1.712 174.048 176.094 -0.557 0.000 1.054 113 V CA -1.650 60.589 62.300 -0.102 0.000 0.928 113 V CB 3.605 35.387 31.823 -0.068 0.000 1.007 113 V HN 0.704 8.843 8.190 0.106 0.115 0.437 114 S N 2.609 117.899 115.700 -0.684 0.000 2.509 114 S HA 0.689 nan 4.470 nan 0.000 0.297 114 S C -1.013 173.124 174.600 -0.771 0.000 1.118 114 S CA -0.607 56.914 58.200 -1.131 0.000 1.074 114 S CB 1.176 63.921 63.200 -0.759 0.000 1.038 114 S HN 0.128 8.207 8.310 -0.385 0.000 0.498 115 K N 6.557 126.428 120.400 -0.880 0.000 2.896 115 K HA 0.109 nan 4.320 nan 0.000 0.228 115 K C -1.769 174.508 176.600 -0.539 0.000 1.151 115 K CA -0.184 55.702 56.287 -0.667 0.000 1.035 115 K CB 1.736 33.783 32.500 -0.756 0.000 1.263 115 K HN 0.600 8.195 8.250 -1.092 0.000 0.574 116 N N 2.225 120.706 118.700 -0.364 0.000 2.395 116 N HA -0.125 nan 4.740 nan 0.000 0.246 116 N C 0.118 175.495 175.510 -0.222 0.000 1.246 116 N CA 1.503 54.404 53.050 -0.248 0.000 0.879 116 N CB 0.905 39.292 38.487 -0.166 0.000 1.098 116 N HN 0.094 8.270 8.380 -0.340 0.000 0.444 117 I N 2.289 122.702 120.570 -0.263 0.000 2.294 117 I HA -0.037 nan 4.170 nan 0.000 0.295 117 I C -0.138 175.729 176.117 -0.416 0.000 1.098 117 I CA -0.359 60.673 61.300 -0.447 0.000 1.277 117 I CB -0.342 37.269 38.000 -0.649 0.000 1.434 117 I HN 0.249 8.314 8.210 -0.242 0.000 0.498 118 N N 9.612 128.120 118.700 -0.320 0.000 2.542 118 N HA -0.107 nan 4.740 nan 0.000 0.234 118 N C -1.795 173.807 175.510 0.153 0.000 1.257 118 N CA 0.714 53.730 53.050 -0.057 0.000 0.883 118 N CB -0.915 37.599 38.487 0.044 0.000 1.197 118 N HN 0.458 8.668 8.380 -0.282 0.000 0.488 119 F N -6.151 113.901 119.950 0.169 0.000 2.741 119 F HA 0.219 nan 4.527 nan 0.000 0.311 119 F C -2.641 173.313 175.800 0.257 0.000 1.149 119 F CA -2.212 55.893 58.000 0.176 0.000 0.930 119 F CB 1.457 40.554 39.000 0.161 0.000 1.312 119 F HN -0.469 7.536 8.300 -0.307 0.110 0.450 120 D N -1.381 119.249 120.400 0.383 0.000 2.433 120 D HA 0.077 nan 4.640 nan 0.000 0.255 120 D C -0.738 175.555 176.300 -0.011 0.000 1.226 120 D CA -0.809 53.286 54.000 0.158 0.000 1.015 120 D CB 1.142 41.978 40.800 0.060 0.000 1.091 120 D HN 0.001 8.583 8.370 0.354 0.000 0.527 121 S N -3.633 111.727 115.700 -0.566 0.000 2.605 121 S HA -0.061 nan 4.470 nan 0.000 0.217 121 S C 0.198 174.548 174.600 -0.416 0.000 0.958 121 S CA -0.003 57.670 58.200 -0.878 0.000 0.919 121 S CB 0.799 63.116 63.200 -1.471 0.000 0.780 121 S HN -0.202 8.078 8.310 -0.481 -0.259 0.507 122 R N 2.140 122.519 120.500 -0.202 0.000 2.491 122 R HA -0.082 nan 4.340 nan 0.000 0.283 122 R C 0.960 177.198 176.300 -0.104 0.000 1.072 122 R CA 0.170 56.184 56.100 -0.143 0.000 1.048 122 R CB 0.494 30.782 30.300 -0.020 0.000 0.983 122 R HN -0.928 7.397 8.270 -0.129 -0.132 0.450 123 Y N 4.265 124.560 120.300 -0.008 0.000 2.151 123 Y HA -0.321 nan 4.550 nan 0.000 0.284 123 Y C -0.032 175.864 175.900 -0.005 0.000 1.166 123 Y CA 5.252 63.347 58.100 -0.009 0.000 1.163 123 Y CB -2.738 35.716 38.460 -0.010 0.000 0.974 123 Y HN 0.700 8.849 8.280 -0.218 0.000 0.511 124 P HA -0.148 nan 4.420 nan 0.000 0.218 124 P C 1.506 178.835 177.300 0.048 0.000 1.149 124 P CA 3.746 66.897 63.100 0.086 0.000 0.817 124 P CB -0.555 31.187 31.700 0.070 0.000 0.785 125 T N 1.383 115.963 114.554 0.043 0.000 2.770 125 T HA -0.176 nan 4.350 nan 0.000 0.263 125 T C 2.149 176.820 174.700 -0.048 0.000 1.039 125 T CA 4.851 66.959 62.100 0.013 0.000 1.142 125 T CB -0.407 68.499 68.868 0.063 0.000 0.868 125 T HN -0.549 7.619 8.240 0.052 0.103 0.435 126 L N 0.845 122.072 121.223 0.007 0.000 2.017 126 L HA -0.521 nan 4.340 nan 0.000 0.208 126 L C 1.914 178.771 176.870 -0.021 0.000 1.073 126 L CA 3.662 58.499 54.840 -0.005 0.000 0.745 126 L CB -0.549 41.581 42.059 0.118 0.000 0.894 126 L HN 0.002 8.262 8.230 0.050 0.000 0.432 127 E N -1.453 118.764 120.200 0.028 0.000 2.085 127 E HA -0.451 nan 4.350 nan 0.000 0.194 127 E C 2.549 179.134 176.600 -0.024 0.000 0.994 127 E CA 3.412 59.817 56.400 0.008 0.000 0.801 127 E CB -0.469 29.245 29.700 0.024 0.000 0.743 127 E HN 0.436 8.731 8.360 0.069 0.106 0.453 128 S N -0.454 115.226 115.700 -0.033 0.000 2.368 128 S HA -0.252 nan 4.470 nan 0.000 0.225 128 S C 2.167 176.718 174.600 -0.081 0.000 1.030 128 S CA 2.894 61.066 58.200 -0.046 0.000 0.999 128 S CB -0.159 63.019 63.200 -0.037 0.000 0.844 128 S HN -0.290 8.008 8.310 -0.020 0.000 0.459 129 K N -0.323 119.984 120.400 -0.155 0.000 2.097 129 K HA -0.138 nan 4.320 nan 0.000 0.205 129 K C 1.562 178.090 176.600 -0.119 0.000 1.050 129 K CA 1.796 57.953 56.287 -0.218 0.000 0.938 129 K CB -0.101 32.081 32.500 -0.530 0.000 0.718 129 K HN -0.162 7.907 8.250 -0.173 0.077 0.442 130 A N -3.621 119.149 122.820 -0.084 0.000 2.119 130 A HA -0.026 nan 4.320 nan 0.000 0.217 130 A C 0.075 177.643 177.584 -0.026 0.000 1.153 130 A CA 1.049 53.065 52.037 -0.036 0.000 0.692 130 A CB 0.603 19.591 19.000 -0.020 0.000 0.799 130 A HN 0.059 8.050 8.150 -0.092 0.104 0.458 131 G N -4.008 104.773 108.800 -0.032 0.000 2.149 131 G HA2 -0.274 nan 3.960 nan 0.000 0.235 131 G HA3 -0.274 nan 3.960 nan 0.000 0.235 131 G C -0.370 174.520 174.900 -0.017 0.000 1.018 131 G CA 0.103 45.190 45.100 -0.021 0.000 0.728 131 G HN -0.585 7.506 8.290 -0.044 0.173 0.508 132 V N -7.068 112.834 119.914 -0.019 0.000 3.046 132 V HA 0.654 nan 4.120 nan 0.000 0.316 132 V C -1.392 174.693 176.094 -0.015 0.000 1.104 132 V CA -2.824 59.465 62.300 -0.018 0.000 1.006 132 V CB 2.358 34.167 31.823 -0.023 0.000 1.058 132 V HN -0.495 7.682 8.190 -0.022 0.000 0.440 133 K N -0.127 120.265 120.400 -0.014 0.000 2.262 133 K HA 0.069 nan 4.320 nan 0.000 0.200 133 K C 0.115 176.707 176.600 -0.013 0.000 1.049 133 K CA 1.063 57.344 56.287 -0.011 0.000 0.979 133 K CB 0.904 33.398 32.500 -0.009 0.000 0.773 133 K HN 0.117 8.554 8.250 -0.016 -0.197 0.474 134 S N -3.822 111.864 115.700 -0.023 0.000 2.537 134 S HA 0.299 nan 4.470 nan 0.000 0.270 134 S C -0.201 174.366 174.600 -0.054 0.000 1.142 134 S CA -1.792 56.385 58.200 -0.037 0.000 0.870 134 S CB 1.906 65.083 63.200 -0.038 0.000 1.112 134 S HN -0.530 7.943 8.310 -0.025 -0.177 0.466 135 R N 5.296 125.746 120.500 -0.082 0.000 2.328 135 R HA -0.150 nan 4.340 nan 0.000 0.207 135 R C 1.345 177.576 176.300 -0.116 0.000 1.056 135 R CA 2.581 58.617 56.100 -0.106 0.000 1.016 135 R CB -0.429 29.768 30.300 -0.172 0.000 0.872 135 R HN 0.326 8.757 8.270 -0.094 -0.218 0.471 136 S N 1.508 117.150 115.700 -0.096 0.000 2.447 136 S HA -0.146 nan 4.470 nan 0.000 0.233 136 S C 1.085 175.642 174.600 -0.071 0.000 1.006 136 S CA 2.509 60.660 58.200 -0.081 0.000 0.957 136 S CB -0.416 62.751 63.200 -0.054 0.000 0.773 136 S HN -0.358 7.819 8.310 -0.086 0.082 0.507 137 Q N -1.500 118.263 119.800 -0.062 0.000 2.432 137 Q HA -0.024 nan 4.340 nan 0.000 0.205 137 Q C -0.718 175.245 176.000 -0.063 0.000 0.945 137 Q CA 0.487 56.259 55.803 -0.051 0.000 0.924 137 Q CB 0.724 29.439 28.738 -0.038 0.000 1.016 137 Q HN -0.393 7.688 8.270 -0.061 0.153 0.503 138 V N 0.311 120.175 119.914 -0.083 0.000 2.333 138 V HA 0.063 nan 4.120 nan 0.000 0.274 138 V C -0.991 175.014 176.094 -0.148 0.000 1.028 138 V CA -0.998 61.246 62.300 -0.094 0.000 0.851 138 V CB -0.429 31.346 31.823 -0.080 0.000 1.000 138 V HN -0.670 7.265 8.190 -0.090 0.201 0.456 139 Q N 5.666 125.378 119.800 -0.147 0.000 2.352 139 Q HA -0.012 nan 4.340 nan 0.000 0.260 139 Q C -0.883 174.946 176.000 -0.285 0.000 0.976 139 Q CA 0.487 56.157 55.803 -0.222 0.000 0.881 139 Q CB 0.875 29.526 28.738 -0.144 0.000 1.235 139 Q HN 0.133 8.339 8.270 -0.107 0.000 0.419 140 L N 1.023 121.931 121.223 -0.525 0.000 2.358 140 L HA 0.747 nan 4.340 nan 0.000 0.268 140 L C -1.312 175.343 176.870 -0.358 0.000 1.032 140 L CA -1.111 53.425 54.840 -0.506 0.000 0.805 140 L CB 2.303 43.903 42.059 -0.765 0.000 1.253 140 L HN 0.667 8.438 8.230 -0.766 0.000 0.452 141 G N -3.826 104.887 108.800 -0.146 0.000 2.368 141 G HA2 0.016 nan 3.960 nan 0.000 0.303 141 G HA3 0.016 nan 3.960 nan 0.000 0.303 141 G C -0.210 174.625 174.900 -0.109 0.000 1.590 141 G CA -0.009 45.064 45.100 -0.046 0.000 0.938 141 G HN -0.548 7.661 8.290 -0.135 0.000 0.675 142 I N 1.958 122.397 120.570 -0.219 0.000 2.179 142 I HA -0.463 nan 4.170 nan 0.000 0.242 142 I C 1.345 177.377 176.117 -0.142 0.000 1.088 142 I CA 2.641 63.794 61.300 -0.246 0.000 1.357 142 I CB -0.500 37.177 38.000 -0.538 0.000 1.051 142 I HN 0.797 8.833 8.210 -0.289 0.000 0.409 143 Q N -0.977 118.741 119.800 -0.136 0.000 2.224 143 Q HA -0.280 nan 4.340 nan 0.000 0.203 143 Q C 2.533 178.497 176.000 -0.060 0.000 0.970 143 Q CA 3.033 58.784 55.803 -0.087 0.000 0.865 143 Q CB -1.639 27.054 28.738 -0.075 0.000 0.922 143 Q HN 0.422 8.593 8.270 -0.165 0.000 0.445 144 I N 0.665 121.198 120.570 -0.061 0.000 2.233 144 I HA -0.291 nan 4.170 nan 0.000 0.243 144 I C 1.786 177.890 176.117 -0.021 0.000 1.093 144 I CA 3.035 64.307 61.300 -0.046 0.000 1.380 144 I CB -0.345 37.616 38.000 -0.065 0.000 1.067 144 I HN -0.882 7.156 8.210 -0.077 0.126 0.413 145 L N -0.085 121.129 121.223 -0.015 0.000 2.046 145 L HA -0.441 nan 4.340 nan 0.000 0.208 145 L C 1.436 178.332 176.870 0.044 0.000 1.077 145 L CA 3.455 58.319 54.840 0.039 0.000 0.747 145 L CB -0.562 41.527 42.059 0.050 0.000 0.896 145 L HN 0.029 8.236 8.230 -0.039 0.000 0.432 146 D N -1.947 118.452 120.400 -0.003 0.000 2.104 146 D HA -0.348 nan 4.640 nan 0.000 0.194 146 D C 2.447 178.724 176.300 -0.039 0.000 0.994 146 D CA 3.417 57.401 54.000 -0.026 0.000 0.830 146 D CB -0.242 40.530 40.800 -0.047 0.000 0.959 146 D HN -0.106 8.251 8.370 -0.021 0.000 0.452 147 S N -1.236 114.443 115.700 -0.035 0.000 2.382 147 S HA -0.249 nan 4.470 nan 0.000 0.228 147 S C 2.821 177.391 174.600 -0.050 0.000 1.027 147 S CA 3.388 61.563 58.200 -0.041 0.000 0.991 147 S CB -0.203 62.977 63.200 -0.033 0.000 0.823 147 S HN -0.183 7.927 8.310 -0.031 0.181 0.469 148 N N 2.152 120.839 118.700 -0.022 0.000 2.270 148 N HA -0.200 nan 4.740 nan 0.000 0.181 148 N C 2.069 177.461 175.510 -0.197 0.000 1.016 148 N CA 2.873 55.909 53.050 -0.023 0.000 0.870 148 N CB 0.213 38.788 38.487 0.145 0.000 0.979 148 N HN -0.134 8.159 8.380 0.006 0.091 0.431 149 I N -0.239 120.222 120.570 -0.182 0.000 2.226 149 I HA -0.450 nan 4.170 nan 0.000 0.245 149 I C 1.456 177.398 176.117 -0.292 0.000 1.100 149 I CA 3.928 65.018 61.300 -0.348 0.000 1.374 149 I CB -0.229 37.670 38.000 -0.169 0.000 1.057 149 I HN -0.097 8.077 8.210 -0.060 0.000 0.413 150 G N -2.392 106.304 108.800 -0.174 0.000 2.471 150 G HA2 -0.269 nan 3.960 nan 0.000 0.219 150 G HA3 -0.269 nan 3.960 nan 0.000 0.219 150 G C 0.294 175.113 174.900 -0.135 0.000 1.125 150 G CA 1.530 46.552 45.100 -0.130 0.000 0.775 150 G HN -0.283 7.926 8.290 -0.134 0.000 0.548 151 K N -1.942 118.353 120.400 -0.174 0.000 2.418 151 K HA -0.024 nan 4.320 nan 0.000 0.195 151 K C 0.164 176.605 176.600 -0.266 0.000 1.035 151 K CA 1.317 57.510 56.287 -0.157 0.000 1.003 151 K CB 0.255 32.679 32.500 -0.127 0.000 0.793 151 K HN -0.707 7.278 8.250 -0.193 0.150 0.494 152 I N -3.784 116.525 120.570 -0.435 0.000 3.673 152 I HA 0.009 nan 4.170 nan 0.000 0.281 152 I C 0.224 176.139 176.117 -0.337 0.000 1.182 152 I CA 0.510 61.400 61.300 -0.684 0.000 1.391 152 I CB 2.193 39.536 38.000 -1.094 0.000 1.383 152 I HN -0.689 7.110 8.210 -0.413 0.163 0.456 153 S N 0.606 116.138 115.700 -0.280 0.000 2.555 153 S HA -0.323 nan 4.470 nan 0.000 0.293 153 S C 1.126 175.749 174.600 0.039 0.000 1.248 153 S CA 2.403 60.544 58.200 -0.098 0.000 1.096 153 S CB -0.027 63.103 63.200 -0.117 0.000 0.881 153 S HN 0.129 8.213 8.310 -0.377 0.000 0.498 154 G N 5.945 114.859 108.800 0.191 0.000 2.189 154 G HA2 -0.470 nan 3.960 nan 0.000 0.267 154 G HA3 -0.470 nan 3.960 nan 0.000 0.267 154 G C -1.396 173.696 174.900 0.319 0.000 0.975 154 G CA 0.791 46.062 45.100 0.284 0.000 0.644 154 G HN 0.340 9.113 8.290 0.226 -0.347 0.537 155 V N -2.293 117.802 119.914 0.302 0.000 2.432 155 V HA 0.366 nan 4.120 nan 0.000 0.275 155 V C 0.497 176.868 176.094 0.462 0.000 1.043 155 V CA -1.571 60.915 62.300 0.310 0.000 0.925 155 V CB 0.389 32.337 31.823 0.209 0.000 0.985 155 V HN -0.525 7.629 8.190 0.229 0.173 0.466 156 M N 6.336 126.181 119.600 0.408 0.000 2.399 156 M HA -0.340 nan 4.480 nan 0.000 0.263 156 M C 0.123 176.500 176.300 0.128 0.000 1.067 156 M CA 3.688 59.202 55.300 0.355 0.000 1.084 156 M CB -0.577 32.165 32.600 0.238 0.000 1.252 156 M HN 0.629 9.101 8.290 0.303 0.000 0.454 157 S N -0.197 115.553 115.700 0.084 0.000 2.578 157 S HA 0.293 nan 4.470 nan 0.000 0.301 157 S C -1.516 173.123 174.600 0.065 0.000 1.091 157 S CA -0.697 57.455 58.200 -0.081 0.000 1.032 157 S CB 0.839 64.007 63.200 -0.054 0.000 1.064 157 S HN -0.202 8.184 8.310 0.127 0.000 0.508 158 F N -2.672 117.306 119.950 0.047 0.000 2.635 158 F HA 0.184 nan 4.527 nan 0.000 0.314 158 F C -0.851 174.990 175.800 0.067 0.000 1.119 158 F CA -1.225 56.805 58.000 0.050 0.000 1.000 158 F CB 1.466 40.492 39.000 0.044 0.000 1.278 158 F HN -0.487 7.466 8.300 -0.578 0.000 0.446 159 T N 4.382 119.084 114.554 0.247 0.000 2.856 159 T HA -0.117 nan 4.350 nan 0.000 0.329 159 T C 0.882 175.743 174.700 0.268 0.000 1.094 159 T CA 0.480 62.688 62.100 0.180 0.000 1.112 159 T CB 0.598 69.545 68.868 0.132 0.000 1.009 159 T HN 0.492 8.874 8.240 0.235 0.000 0.550 160 E N 3.387 123.712 120.200 0.208 0.000 2.204 160 E HA -0.270 nan 4.350 nan 0.000 0.194 160 E C 2.280 178.977 176.600 0.162 0.000 0.989 160 E CA 2.777 59.342 56.400 0.275 0.000 0.824 160 E CB 0.044 29.861 29.700 0.195 0.000 0.756 160 E HN 0.305 8.751 8.360 0.143 0.000 0.477 161 K N -0.484 119.979 120.400 0.104 0.000 2.001 161 K HA -0.152 nan 4.320 nan 0.000 0.208 161 K C 1.961 178.621 176.600 0.101 0.000 1.048 161 K CA 3.668 59.990 56.287 0.059 0.000 0.932 161 K CB -0.265 32.261 32.500 0.043 0.000 0.715 161 K HN 0.107 8.393 8.250 0.105 0.027 0.437 162 T N 1.457 116.096 114.554 0.141 0.000 2.720 162 T HA -0.271 nan 4.350 nan 0.000 0.268 162 T C 2.012 176.801 174.700 0.148 0.000 1.037 162 T CA 4.349 66.524 62.100 0.126 0.000 1.144 162 T CB -0.777 68.177 68.868 0.144 0.000 0.864 162 T HN -0.041 8.292 8.240 0.154 0.000 0.444 163 E N 1.231 121.600 120.200 0.281 0.000 2.047 163 E HA -0.366 nan 4.350 nan 0.000 0.191 163 E C 1.718 178.534 176.600 0.360 0.000 0.987 163 E CA 2.969 59.579 56.400 0.350 0.000 0.799 163 E CB -0.091 29.997 29.700 0.648 0.000 0.752 163 E HN -0.341 8.234 8.360 0.365 0.004 0.449 164 A N -0.787 122.215 122.820 0.302 0.000 1.933 164 A HA -0.297 nan 4.320 nan 0.000 0.218 164 A C 2.312 179.966 177.584 0.116 0.000 1.175 164 A CA 3.263 55.411 52.037 0.185 0.000 0.628 164 A CB -0.927 18.050 19.000 -0.038 0.000 0.814 164 A HN 0.080 8.280 8.150 0.266 0.110 0.444 165 E N -0.782 119.473 120.200 0.092 0.000 2.077 165 E HA -0.369 nan 4.350 nan 0.000 0.193 165 E C 2.159 178.788 176.600 0.048 0.000 0.989 165 E CA 2.755 59.185 56.400 0.051 0.000 0.800 165 E CB -0.095 29.630 29.700 0.041 0.000 0.746 165 E HN -0.258 8.164 8.360 0.103 0.000 0.452 166 F N 1.654 121.574 119.950 -0.050 0.000 2.075 166 F HA -0.337 nan 4.527 nan 0.000 0.297 166 F C 1.292 177.051 175.800 -0.070 0.000 1.113 166 F CA 3.100 61.034 58.000 -0.109 0.000 1.218 166 F CB 0.161 39.023 39.000 -0.229 0.000 0.984 166 F HN -0.578 7.845 8.300 0.206 0.000 0.472 167 L N -1.285 119.726 121.223 -0.353 0.000 2.042 167 L HA -0.374 nan 4.340 nan 0.000 0.210 167 L C 2.457 179.225 176.870 -0.171 0.000 1.076 167 L CA 2.787 57.433 54.840 -0.324 0.000 0.749 167 L CB -1.594 40.547 42.059 0.136 0.000 0.893 167 L HN 0.017 8.260 8.230 0.021 0.000 0.432 168 L N -1.517 119.681 121.223 -0.042 0.000 1.989 168 L HA -0.492 nan 4.340 nan 0.000 0.211 168 L C 2.368 179.213 176.870 -0.041 0.000 1.071 168 L CA 3.757 58.615 54.840 0.030 0.000 0.749 168 L CB -0.539 41.541 42.059 0.035 0.000 0.890 168 L HN 0.142 8.261 8.230 -0.010 0.104 0.431 169 V N -1.639 118.206 119.914 -0.115 0.000 2.295 169 V HA -0.481 nan 4.120 nan 0.000 0.246 169 V C 1.842 177.855 176.094 -0.136 0.000 1.049 169 V CA 4.256 66.484 62.300 -0.120 0.000 1.024 169 V CB -1.122 30.640 31.823 -0.101 0.000 0.648 169 V HN -0.277 7.841 8.190 -0.120 0.000 0.447 170 A N -0.495 122.143 122.820 -0.304 0.000 1.898 170 A HA -0.306 nan 4.320 nan 0.000 0.216 170 A C 2.058 179.560 177.584 -0.136 0.000 1.181 170 A CA 3.421 55.279 52.037 -0.299 0.000 0.620 170 A CB -0.668 17.875 19.000 -0.762 0.000 0.819 170 A HN 0.208 8.080 8.150 -0.463 0.000 0.442 171 I N -1.924 118.568 120.570 -0.129 0.000 2.226 171 I HA -0.628 nan 4.170 nan 0.000 0.245 171 I C 2.052 178.180 176.117 0.018 0.000 1.100 171 I CA 4.172 65.447 61.300 -0.042 0.000 1.374 171 I CB -0.112 37.864 38.000 -0.041 0.000 1.057 171 I HN 0.186 8.283 8.210 -0.189 0.000 0.413 172 Q N -1.038 118.790 119.800 0.048 0.000 2.083 172 Q HA -0.312 nan 4.340 nan 0.000 0.198 172 Q C 2.820 178.874 176.000 0.092 0.000 0.969 172 Q CA 3.193 59.039 55.803 0.071 0.000 0.838 172 Q CB 0.159 28.915 28.738 0.029 0.000 0.900 172 Q HN -0.543 7.741 8.270 0.023 0.000 0.436 173 M N -2.629 117.028 119.600 0.094 0.000 2.492 173 M HA -0.256 nan 4.480 nan 0.000 0.262 173 M C 1.337 177.788 176.300 0.252 0.000 1.090 173 M CA 3.021 58.442 55.300 0.200 0.000 1.110 173 M CB 0.171 32.876 32.600 0.176 0.000 1.407 173 M HN -0.050 8.267 8.290 0.044 0.000 0.470 174 V N -1.352 118.652 119.914 0.149 0.000 2.784 174 V HA -0.040 nan 4.120 nan 0.000 0.231 174 V C 1.509 177.607 176.094 0.006 0.000 1.128 174 V CA 3.191 65.577 62.300 0.144 0.000 1.178 174 V CB 0.305 32.237 31.823 0.181 0.000 0.943 174 V HN -0.093 8.111 8.190 0.091 0.042 0.500 175 S N 0.686 116.373 115.700 -0.021 0.000 2.345 175 S HA -0.247 nan 4.470 nan 0.000 0.220 175 S C 1.968 176.475 174.600 -0.156 0.000 1.031 175 S CA 3.973 62.108 58.200 -0.109 0.000 0.996 175 S CB -0.317 62.801 63.200 -0.136 0.000 0.882 175 S HN -0.281 8.029 8.310 0.000 0.000 0.445 176 E N 0.557 120.720 120.200 -0.062 0.000 2.106 176 E HA -0.279 nan 4.350 nan 0.000 0.192 176 E C 2.316 178.962 176.600 0.076 0.000 0.984 176 E CA 2.603 59.012 56.400 0.014 0.000 0.806 176 E CB -0.510 29.263 29.700 0.121 0.000 0.750 176 E HN -0.240 8.111 8.360 -0.016 0.000 0.458 177 A N -0.996 121.864 122.820 0.067 0.000 1.898 177 A HA -0.171 nan 4.320 nan 0.000 0.216 177 A C 1.983 179.543 177.584 -0.040 0.000 1.181 177 A CA 2.894 54.984 52.037 0.089 0.000 0.620 177 A CB -0.990 18.105 19.000 0.157 0.000 0.819 177 A HN -0.385 7.801 8.150 0.061 0.000 0.442 178 A N -1.972 120.755 122.820 -0.155 0.000 1.930 178 A HA -0.270 nan 4.320 nan 0.000 0.217 178 A C 2.603 180.057 177.584 -0.218 0.000 1.175 178 A CA 2.806 54.708 52.037 -0.225 0.000 0.627 178 A CB -0.751 18.091 19.000 -0.263 0.000 0.815 178 A HN -0.392 7.671 8.150 -0.144 0.000 0.443 179 R N -2.327 117.978 120.500 -0.325 0.000 2.073 179 R HA -0.160 nan 4.340 nan 0.000 0.229 179 R C 0.529 176.491 176.300 -0.564 0.000 1.120 179 R CA 3.081 58.830 56.100 -0.585 0.000 0.967 179 R CB 0.871 30.459 30.300 -1.188 0.000 0.862 179 R HN -0.516 7.559 8.270 -0.302 0.014 0.436 180 F N -3.373 116.558 119.950 -0.033 0.000 2.449 180 F HA 0.303 nan 4.527 nan 0.000 0.342 180 F C -0.205 175.649 175.800 0.090 0.000 1.127 180 F CA -1.828 56.216 58.000 0.072 0.000 0.975 180 F CB 1.140 40.210 39.000 0.118 0.000 1.146 180 F HN -0.157 8.128 8.300 -0.025 0.000 0.444 181 K N 5.276 125.847 120.400 0.285 0.000 2.097 181 K HA -0.367 nan 4.320 nan 0.000 0.206 181 K C 1.810 178.538 176.600 0.213 0.000 1.049 181 K CA 2.696 59.098 56.287 0.192 0.000 0.933 181 K CB -0.402 32.198 32.500 0.166 0.000 0.717 181 K HN 0.297 8.726 8.250 0.298 0.000 0.442 182 Y N 0.361 120.766 120.300 0.176 0.000 2.181 182 Y HA -0.376 nan 4.550 nan 0.000 0.288 182 Y C 1.826 177.791 175.900 0.109 0.000 1.146 182 Y CA 3.837 62.006 58.100 0.114 0.000 1.164 182 Y CB -0.050 38.463 38.460 0.088 0.000 0.982 182 Y HN -0.713 7.831 8.280 0.463 0.014 0.515 183 I N -2.814 117.910 120.570 0.257 0.000 2.315 183 I HA -0.567 nan 4.170 nan 0.000 0.248 183 I C 1.740 177.938 176.117 0.136 0.000 1.117 183 I CA 3.377 64.785 61.300 0.181 0.000 1.404 183 I CB -0.525 37.639 38.000 0.273 0.000 1.071 183 I HN -0.212 8.166 8.210 0.417 0.082 0.419 184 E N 0.852 121.148 120.200 0.161 0.000 2.051 184 E HA -0.449 nan 4.350 nan 0.000 0.192 184 E C 2.355 179.032 176.600 0.129 0.000 0.991 184 E CA 3.779 60.308 56.400 0.214 0.000 0.799 184 E CB -0.223 29.561 29.700 0.141 0.000 0.748 184 E HN -0.303 8.086 8.360 0.177 0.077 0.449 185 N N -0.504 118.195 118.700 -0.001 0.000 2.223 185 N HA -0.271 nan 4.740 nan 0.000 0.185 185 N C 2.678 178.065 175.510 -0.206 0.000 1.016 185 N CA 2.832 55.823 53.050 -0.098 0.000 0.863 185 N CB -0.602 37.804 38.487 -0.136 0.000 0.983 185 N HN -0.109 8.273 8.380 0.004 0.000 0.429 186 Q N -0.245 119.382 119.800 -0.289 0.000 2.084 186 Q HA -0.202 nan 4.340 nan 0.000 0.202 186 Q C 2.511 178.230 176.000 -0.468 0.000 0.978 186 Q CA 2.864 58.433 55.803 -0.390 0.000 0.844 186 Q CB -0.173 28.401 28.738 -0.273 0.000 0.898 186 Q HN -0.232 7.764 8.270 -0.271 0.111 0.426 187 V N 0.150 119.966 119.914 -0.163 0.000 2.358 187 V HA -0.340 nan 4.120 nan 0.000 0.246 187 V C 0.974 177.026 176.094 -0.070 0.000 1.047 187 V CA 3.831 66.079 62.300 -0.087 0.000 1.035 187 V CB -0.755 31.078 31.823 0.018 0.000 0.658 187 V HN -0.411 7.682 8.190 -0.024 0.083 0.452 188 K N -3.727 116.655 120.400 -0.030 0.000 2.097 188 K HA -0.168 nan 4.320 nan 0.000 0.205 188 K C 3.162 179.730 176.600 -0.053 0.000 1.050 188 K CA 2.543 58.825 56.287 -0.009 0.000 0.938 188 K CB -0.108 32.367 32.500 -0.040 0.000 0.718 188 K HN -0.276 7.888 8.250 -0.023 0.073 0.442 189 T N 0.079 114.542 114.554 -0.153 0.000 2.915 189 T HA -0.109 nan 4.350 nan 0.000 0.269 189 T C 1.030 175.625 174.700 -0.176 0.000 1.071 189 T CA 3.354 65.354 62.100 -0.167 0.000 1.132 189 T CB -0.325 68.411 68.868 -0.219 0.000 0.878 189 T HN -0.085 8.036 8.240 -0.200 0.000 0.479 190 N N -1.226 117.306 118.700 -0.280 0.000 2.338 190 N HA 0.294 nan 4.740 nan 0.000 0.251 190 N C -0.185 175.279 175.510 -0.076 0.000 1.199 190 N CA -0.314 52.584 53.050 -0.253 0.000 0.879 190 N CB 0.595 38.718 38.487 -0.606 0.000 1.159 190 N HN -0.512 7.526 8.380 -0.364 0.123 0.514 191 F N 2.434 122.289 119.950 -0.157 0.000 2.154 191 F HA -0.414 nan 4.527 nan 0.000 0.301 191 F C -0.438 175.338 175.800 -0.041 0.000 1.087 191 F CA 4.483 62.423 58.000 -0.101 0.000 1.274 191 F CB 0.341 39.284 39.000 -0.095 0.000 1.009 191 F HN -0.810 7.391 8.300 0.117 0.169 0.485 192 N N -3.655 115.079 118.700 0.057 0.000 2.268 192 N HA -0.007 nan 4.740 nan 0.000 0.204 192 N C -1.042 174.455 175.510 -0.020 0.000 1.124 192 N CA 0.102 53.155 53.050 0.005 0.000 0.838 192 N CB 0.315 38.839 38.487 0.061 0.000 0.994 192 N HN 0.198 8.615 8.380 0.100 0.023 0.489 193 R N -2.677 117.815 120.500 -0.013 0.000 2.781 193 R HA 0.246 nan 4.340 nan 0.000 0.268 193 R C -2.094 174.251 176.300 0.077 0.000 1.047 193 R CA -1.659 54.451 56.100 0.017 0.000 0.925 193 R CB 1.574 31.890 30.300 0.028 0.000 1.246 193 R HN -0.366 7.722 8.270 -0.015 0.173 0.456 194 A N -1.061 121.804 122.820 0.075 0.000 2.316 194 A HA 0.472 nan 4.320 nan 0.000 0.284 194 A C -1.682 176.022 177.584 0.199 0.000 1.115 194 A CA -0.484 51.605 52.037 0.086 0.000 0.812 194 A CB 0.857 19.857 19.000 0.001 0.000 1.064 194 A HN 0.217 8.392 8.150 0.042 0.000 0.489 195 F N -1.150 118.771 119.950 -0.047 0.000 2.645 195 F HA 0.356 nan 4.527 nan 0.000 0.310 195 F C -2.661 173.118 175.800 -0.035 0.000 1.102 195 F CA -1.616 56.361 58.000 -0.038 0.000 0.952 195 F CB 2.594 41.571 39.000 -0.039 0.000 1.326 195 F HN 0.618 8.825 8.300 -0.155 0.000 0.456 196 N N 1.170 119.879 118.700 0.014 0.000 2.434 196 N HA 0.371 nan 4.740 nan 0.000 0.272 196 N C -2.111 173.398 175.510 -0.001 0.000 1.040 196 N CA -2.547 50.453 53.050 -0.084 0.000 0.956 196 N CB 0.127 38.602 38.487 -0.019 0.000 1.108 196 N HN 0.358 8.831 8.380 0.156 0.000 0.481 197 P HA -0.001 nan 4.420 nan 0.000 0.267 197 P C -2.126 175.207 177.300 0.056 0.000 1.209 197 P CA 0.036 63.147 63.100 0.018 0.000 0.763 197 P CB 0.730 32.381 31.700 -0.083 0.000 0.816 198 N N 4.875 123.650 118.700 0.125 0.000 2.408 198 N HA 0.095 nan 4.740 nan 0.000 0.260 198 N C -0.714 174.830 175.510 0.057 0.000 1.242 198 N CA -1.755 51.350 53.050 0.091 0.000 0.959 198 N CB -0.871 37.688 38.487 0.120 0.000 1.201 198 N HN -0.062 8.435 8.380 0.195 0.000 0.511 199 P HA -0.344 nan 4.420 nan 0.000 0.218 199 P C 1.106 178.409 177.300 0.004 0.000 1.146 199 P CA 3.182 66.289 63.100 0.011 0.000 0.820 199 P CB 0.138 31.846 31.700 0.012 0.000 0.778 200 K N -1.740 118.665 120.400 0.009 0.000 2.116 200 K HA -0.135 nan 4.320 nan 0.000 0.203 200 K C 2.149 178.706 176.600 -0.072 0.000 1.052 200 K CA 3.105 59.352 56.287 -0.067 0.000 0.952 200 K CB 0.168 32.532 32.500 -0.226 0.000 0.729 200 K HN -0.304 8.128 8.250 0.042 -0.157 0.446 201 V N -1.374 118.593 119.914 0.088 0.000 2.307 201 V HA -0.310 nan 4.120 nan 0.000 0.245 201 V C 1.484 177.553 176.094 -0.042 0.000 1.045 201 V CA 3.606 65.963 62.300 0.096 0.000 1.024 201 V CB -0.936 31.005 31.823 0.196 0.000 0.651 201 V HN -0.279 8.285 8.190 0.159 -0.278 0.449 202 L N -1.285 119.909 121.223 -0.049 0.000 2.083 202 L HA -0.468 nan 4.340 nan 0.000 0.209 202 L C 2.254 179.076 176.870 -0.080 0.000 1.083 202 L CA 3.277 58.056 54.840 -0.101 0.000 0.752 202 L CB -1.198 40.796 42.059 -0.108 0.000 0.899 202 L HN -0.200 8.021 8.230 -0.015 0.000 0.433 203 N N -0.772 117.889 118.700 -0.065 0.000 2.142 203 N HA -0.250 nan 4.740 nan 0.000 0.186 203 N C 2.385 177.845 175.510 -0.083 0.000 1.023 203 N CA 3.118 56.138 53.050 -0.050 0.000 0.852 203 N CB -0.012 38.456 38.487 -0.032 0.000 0.998 203 N HN -0.565 7.781 8.380 -0.056 0.000 0.424 204 L N -0.367 120.733 121.223 -0.206 0.000 2.042 204 L HA -0.355 nan 4.340 nan 0.000 0.210 204 L C 2.573 179.288 176.870 -0.258 0.000 1.076 204 L CA 3.217 57.772 54.840 -0.475 0.000 0.749 204 L CB -0.428 41.058 42.059 -0.954 0.000 0.893 204 L HN -0.011 8.102 8.230 -0.196 0.000 0.432 205 Q N -1.504 118.246 119.800 -0.084 0.000 2.050 205 Q HA -0.341 nan 4.340 nan 0.000 0.202 205 Q C 2.879 179.045 176.000 0.277 0.000 0.980 205 Q CA 3.287 59.206 55.803 0.192 0.000 0.840 205 Q CB -0.206 28.591 28.738 0.098 0.000 0.898 205 Q HN -0.151 8.025 8.270 -0.147 0.006 0.424 206 E N -1.944 118.356 120.200 0.166 0.000 2.427 206 E HA -0.136 nan 4.350 nan 0.000 0.196 206 E C 1.330 178.041 176.600 0.184 0.000 1.028 206 E CA 2.230 58.737 56.400 0.179 0.000 0.864 206 E CB 0.139 29.899 29.700 0.100 0.000 0.813 206 E HN -0.345 7.980 8.360 0.072 0.078 0.514 207 T N -5.440 109.231 114.554 0.195 0.000 3.132 207 T HA 0.410 nan 4.350 nan 0.000 0.274 207 T C 0.562 175.434 174.700 0.287 0.000 1.011 207 T CA -1.503 60.699 62.100 0.170 0.000 0.899 207 T CB -0.918 67.986 68.868 0.060 0.000 1.089 207 T HN -0.214 7.974 8.240 0.188 0.164 0.543 208 W N 3.358 124.811 121.300 0.256 0.000 2.321 208 W HA -0.436 nan 4.660 nan 0.000 0.306 208 W C 0.783 177.393 176.519 0.151 0.000 1.217 208 W CA 4.595 62.132 57.345 0.321 0.000 1.257 208 W CB -0.413 29.247 29.460 0.333 0.000 1.145 208 W HN -0.765 7.772 8.180 0.596 0.000 0.509 209 G N -3.505 105.327 108.800 0.054 0.000 2.421 209 G HA2 -0.441 nan 3.960 nan 0.000 0.216 209 G HA3 -0.441 nan 3.960 nan 0.000 0.216 209 G C 0.923 175.733 174.900 -0.150 0.000 1.171 209 G CA 1.853 46.844 45.100 -0.182 0.000 0.775 209 G HN 0.589 9.035 8.290 0.277 0.011 0.543 210 K N 1.624 122.000 120.400 -0.041 0.000 2.057 210 K HA -0.328 nan 4.320 nan 0.000 0.207 210 K C 2.510 179.077 176.600 -0.055 0.000 1.049 210 K CA 3.074 59.335 56.287 -0.043 0.000 0.931 210 K CB -0.255 32.237 32.500 -0.015 0.000 0.714 210 K HN -0.390 7.875 8.250 0.024 0.000 0.440 211 I N 0.130 120.687 120.570 -0.022 0.000 2.163 211 I HA -0.596 nan 4.170 nan 0.000 0.243 211 I C 1.844 177.931 176.117 -0.051 0.000 1.085 211 I CA 4.060 65.357 61.300 -0.006 0.000 1.347 211 I CB -0.344 37.733 38.000 0.130 0.000 1.044 211 I HN 0.294 8.520 8.210 0.026 0.000 0.408 212 S N -0.217 115.389 115.700 -0.157 0.000 2.370 212 S HA -0.353 nan 4.470 nan 0.000 0.226 212 S C 2.626 177.150 174.600 -0.127 0.000 1.033 212 S CA 4.298 62.369 58.200 -0.214 0.000 1.011 212 S CB -0.513 62.386 63.200 -0.502 0.000 0.852 212 S HN 0.009 8.189 8.310 -0.216 0.000 0.457 213 T N 4.161 118.629 114.554 -0.142 0.000 2.737 213 T HA -0.220 nan 4.350 nan 0.000 0.265 213 T C 1.550 176.244 174.700 -0.010 0.000 1.038 213 T CA 4.676 66.722 62.100 -0.090 0.000 1.144 213 T CB -0.474 68.330 68.868 -0.107 0.000 0.866 213 T HN -0.322 7.813 8.240 -0.174 0.000 0.434 214 A N 1.688 124.489 122.820 -0.030 0.000 1.902 214 A HA -0.261 nan 4.320 nan 0.000 0.217 214 A C 1.968 179.550 177.584 -0.004 0.000 1.181 214 A CA 3.191 55.214 52.037 -0.024 0.000 0.623 214 A CB -0.823 18.145 19.000 -0.052 0.000 0.818 214 A HN -0.009 8.109 8.150 -0.053 0.000 0.443 215 I N -3.265 117.310 120.570 0.009 0.000 2.286 215 I HA -0.519 nan 4.170 nan 0.000 0.245 215 I C 2.627 178.836 176.117 0.155 0.000 1.104 215 I CA 3.806 65.131 61.300 0.042 0.000 1.397 215 I CB -0.082 37.950 38.000 0.053 0.000 1.072 215 I HN -0.013 8.195 8.210 -0.003 0.000 0.417 216 H N 1.411 120.498 119.070 0.029 0.000 2.352 216 H HA -0.371 nan 4.556 nan 0.000 0.299 216 H C 1.459 176.805 175.328 0.030 0.000 1.097 216 H CA 4.031 60.086 56.048 0.011 0.000 1.311 216 H CB 0.317 30.028 29.762 -0.085 0.000 1.377 216 H HN -0.078 8.292 8.280 0.150 0.000 0.504 217 D N -3.069 117.390 120.400 0.098 0.000 2.349 217 D HA -0.070 nan 4.640 nan 0.000 0.224 217 D C -0.815 175.506 176.300 0.035 0.000 1.029 217 D CA 0.360 54.389 54.000 0.049 0.000 0.879 217 D CB -0.170 40.670 40.800 0.068 0.000 0.906 217 D HN -0.128 8.326 8.370 0.140 0.000 0.528 218 A N -0.844 122.020 122.820 0.073 0.000 2.498 218 A HA -0.092 nan 4.320 nan 0.000 0.239 218 A C -0.471 177.200 177.584 0.145 0.000 1.068 218 A CA 0.539 52.614 52.037 0.063 0.000 0.766 218 A CB 0.525 19.488 19.000 -0.062 0.000 1.003 218 A HN -0.788 7.236 8.150 0.095 0.183 0.497 219 K N 2.647 123.094 120.400 0.079 0.000 2.293 219 K HA 0.146 nan 4.320 nan 0.000 0.267 219 K C 0.028 176.689 176.600 0.101 0.000 1.010 219 K CA -2.143 54.196 56.287 0.088 0.000 0.875 219 K CB 0.647 33.167 32.500 0.033 0.000 1.106 219 K HN 0.004 8.271 8.250 0.029 0.000 0.450 220 N N 4.551 123.356 118.700 0.176 0.000 2.721 220 N HA -0.401 nan 4.740 nan 0.000 0.249 220 N C -0.251 175.316 175.510 0.096 0.000 1.072 220 N CA 1.111 54.253 53.050 0.155 0.000 0.710 220 N CB -1.691 36.838 38.487 0.071 0.000 0.993 220 N HN 0.640 9.142 8.380 0.203 0.000 0.547 221 G N -7.650 101.159 108.800 0.015 0.000 2.176 221 G HA2 -0.387 nan 3.960 nan 0.000 0.253 221 G HA3 -0.387 nan 3.960 nan 0.000 0.253 221 G C -1.158 173.617 174.900 -0.209 0.000 0.979 221 G CA 0.122 45.043 45.100 -0.297 0.000 0.641 221 G HN -0.030 8.364 8.290 0.208 0.020 0.530 222 V N 1.973 121.823 119.914 -0.107 0.000 2.370 222 V HA 0.349 nan 4.120 nan 0.000 0.279 222 V C -0.448 175.601 176.094 -0.075 0.000 1.029 222 V CA -1.345 60.909 62.300 -0.077 0.000 0.870 222 V CB 0.446 32.249 31.823 -0.035 0.000 0.984 222 V HN -0.412 7.558 8.190 -0.050 0.190 0.451 223 L N 9.208 130.378 121.223 -0.087 0.000 2.506 223 L HA 0.001 nan 4.340 nan 0.000 0.281 223 L C -0.429 176.413 176.870 -0.047 0.000 1.228 223 L CA -0.847 53.948 54.840 -0.074 0.000 0.850 223 L CB -1.300 40.708 42.059 -0.085 0.000 1.110 223 L HN -0.338 7.836 8.230 -0.094 0.000 0.496 224 P HA -0.158 nan 4.420 nan 0.000 0.216 224 P C -1.371 175.912 177.300 -0.028 0.000 1.153 224 P CA 1.993 65.079 63.100 -0.024 0.000 0.858 224 P CB 0.249 31.939 31.700 -0.018 0.000 0.789 225 K N -3.803 116.574 120.400 -0.037 0.000 2.556 225 K HA 0.254 nan 4.320 nan 0.000 0.274 225 K C -2.715 173.854 176.600 -0.052 0.000 0.966 225 K CA -2.836 53.428 56.287 -0.038 0.000 0.865 225 K CB 0.277 32.758 32.500 -0.032 0.000 1.444 225 K HN -0.782 7.433 8.250 -0.043 0.009 0.433 226 P HA -0.083 nan 4.420 nan 0.000 0.262 226 P C -1.327 175.922 177.300 -0.085 0.000 1.182 226 P CA 0.179 63.240 63.100 -0.065 0.000 0.761 226 P CB 0.249 31.920 31.700 -0.048 0.000 0.795 227 L N 5.780 126.927 121.223 -0.126 0.000 2.287 227 L HA 0.371 nan 4.340 nan 0.000 0.287 227 L C -1.819 174.928 176.870 -0.204 0.000 1.022 227 L CA -1.293 53.453 54.840 -0.157 0.000 0.814 227 L CB 2.563 44.510 42.059 -0.187 0.000 1.217 227 L HN 0.436 8.584 8.230 -0.138 0.000 0.420 228 E N 6.257 126.365 120.200 -0.153 0.000 2.001 228 E HA 0.309 nan 4.350 nan 0.000 0.279 228 E C -0.932 175.571 176.600 -0.162 0.000 1.045 228 E CA -0.214 56.102 56.400 -0.140 0.000 0.833 228 E CB -0.245 29.413 29.700 -0.070 0.000 1.077 228 E HN 0.320 8.611 8.360 -0.116 0.000 0.397 229 L N 3.001 124.066 121.223 -0.263 0.000 2.585 229 L HA 0.328 nan 4.340 nan 0.000 0.260 229 L C -1.662 175.225 176.870 0.029 0.000 1.085 229 L CA -1.369 53.337 54.840 -0.223 0.000 0.913 229 L CB 2.884 44.584 42.059 -0.598 0.000 1.638 229 L HN 0.519 8.436 8.230 -0.374 0.089 0.531 230 V N -4.059 115.962 119.914 0.179 0.000 2.808 230 V HA 0.484 nan 4.120 nan 0.000 0.308 230 V C -2.119 174.148 176.094 0.289 0.000 1.099 230 V CA -2.656 59.781 62.300 0.230 0.000 0.920 230 V CB 3.253 35.129 31.823 0.088 0.000 1.014 230 V HN -0.034 8.240 8.190 0.141 0.000 0.425 231 D N 3.004 123.493 120.400 0.149 0.000 2.447 231 D HA 0.182 nan 4.640 nan 0.000 0.265 231 D C 1.461 177.719 176.300 -0.069 0.000 1.250 231 D CA -1.527 52.415 54.000 -0.097 0.000 1.046 231 D CB 1.164 41.791 40.800 -0.289 0.000 1.095 231 D HN 0.023 8.478 8.370 0.142 0.000 0.555 232 A N -2.267 120.494 122.820 -0.100 0.000 1.978 232 A HA -0.204 nan 4.320 nan 0.000 0.220 232 A C 1.102 178.687 177.584 0.002 0.000 1.170 232 A CA 2.893 54.928 52.037 -0.003 0.000 0.636 232 A CB -0.523 18.512 19.000 0.059 0.000 0.810 232 A HN 0.369 8.413 8.150 -0.177 0.000 0.448 233 S N -2.118 113.569 115.700 -0.021 0.000 2.436 233 S HA -0.115 nan 4.470 nan 0.000 0.228 233 S C 1.273 175.873 174.600 -0.001 0.000 1.014 233 S CA 1.283 59.476 58.200 -0.011 0.000 0.950 233 S CB 0.941 64.128 63.200 -0.022 0.000 0.784 233 S HN -0.597 7.812 8.310 -0.049 -0.129 0.504 234 G N -0.612 108.190 108.800 0.002 0.000 2.159 234 G HA2 -0.310 nan 3.960 nan 0.000 0.170 234 G HA3 -0.310 nan 3.960 nan 0.000 0.170 234 G C -1.114 173.798 174.900 0.021 0.000 1.007 234 G CA -0.394 44.713 45.100 0.013 0.000 0.672 234 G HN -0.521 7.820 8.290 -0.006 -0.055 0.507 235 A N 0.571 123.403 122.820 0.020 0.000 2.316 235 A HA 0.190 nan 4.320 nan 0.000 0.284 235 A C -0.934 176.695 177.584 0.075 0.000 1.115 235 A CA -0.955 51.102 52.037 0.032 0.000 0.812 235 A CB 1.419 20.428 19.000 0.015 0.000 1.064 235 A HN -0.443 7.962 8.150 0.006 -0.251 0.489 236 K N 2.041 122.487 120.400 0.076 0.000 2.414 236 K HA -0.078 nan 4.320 nan 0.000 0.272 236 K C -1.014 175.704 176.600 0.196 0.000 0.993 236 K CA 0.958 57.307 56.287 0.104 0.000 0.964 236 K CB 0.674 33.210 32.500 0.060 0.000 0.925 236 K HN 0.231 8.513 8.250 0.053 0.000 0.487 237 W N 7.435 128.713 121.300 -0.035 0.000 2.664 237 W HA 0.217 nan 4.660 nan 0.000 0.314 237 W C -2.650 173.849 176.519 -0.034 0.000 1.010 237 W CA -2.333 54.989 57.345 -0.038 0.000 1.306 237 W CB 1.396 30.823 29.460 -0.055 0.000 1.254 237 W HN 0.694 8.906 8.180 0.175 0.073 0.404 238 I N 7.722 128.336 120.570 0.073 0.000 2.322 238 I HA 0.276 nan 4.170 nan 0.000 0.292 238 I C -0.497 175.548 176.117 -0.119 0.000 1.060 238 I CA -1.870 59.384 61.300 -0.076 0.000 1.309 238 I CB -1.191 36.805 38.000 -0.006 0.000 1.415 238 I HN 0.000 8.326 8.210 0.193 0.000 0.492 239 V N 8.487 128.218 119.914 -0.305 0.000 2.439 239 V HA 0.191 nan 4.120 nan 0.000 0.282 239 V C -0.401 175.616 176.094 -0.130 0.000 1.039 239 V CA -0.899 61.261 62.300 -0.234 0.000 0.913 239 V CB 0.539 32.114 31.823 -0.414 0.000 0.983 239 V HN 0.837 8.794 8.190 -0.388 0.000 0.460 240 L N 4.398 125.583 121.223 -0.064 0.000 2.717 240 L HA 0.302 nan 4.340 nan 0.000 0.239 240 L C -0.156 176.676 176.870 -0.064 0.000 1.086 240 L CA 0.452 55.259 54.840 -0.056 0.000 0.897 240 L CB 1.549 43.591 42.059 -0.027 0.000 1.214 240 L HN -0.346 8.282 8.230 -0.028 -0.415 0.508 241 R N -3.388 117.074 120.500 -0.063 0.000 2.837 241 R HA 0.348 nan 4.340 nan 0.000 0.271 241 R C 1.167 177.400 176.300 -0.111 0.000 0.993 241 R CA -1.519 54.528 56.100 -0.088 0.000 0.931 241 R CB 2.465 32.729 30.300 -0.061 0.000 1.206 241 R HN -0.729 7.616 8.270 -0.044 -0.102 0.474 242 V N -1.335 118.461 119.914 -0.196 0.000 2.407 242 V HA -0.345 nan 4.120 nan 0.000 0.248 242 V C 0.880 176.913 176.094 -0.103 0.000 1.055 242 V CA 3.930 66.096 62.300 -0.223 0.000 1.049 242 V CB -0.618 30.894 31.823 -0.519 0.000 0.662 242 V HN 0.494 8.427 8.190 -0.248 0.108 0.455 243 D N -0.309 120.043 120.400 -0.080 0.000 2.221 243 D HA -0.223 nan 4.640 nan 0.000 0.204 243 D C 1.668 177.993 176.300 0.043 0.000 0.982 243 D CA 2.902 56.897 54.000 -0.009 0.000 0.857 243 D CB -0.509 40.289 40.800 -0.004 0.000 0.934 243 D HN 0.424 8.716 8.370 -0.115 0.010 0.475 244 E N -3.540 116.692 120.200 0.053 0.000 2.230 244 E HA -0.164 nan 4.350 nan 0.000 0.192 244 E C 0.514 177.249 176.600 0.224 0.000 0.987 244 E CA 1.595 58.081 56.400 0.143 0.000 0.841 244 E CB 0.711 30.501 29.700 0.150 0.000 0.783 244 E HN -0.544 7.663 8.360 0.011 0.159 0.481 245 I N -2.548 118.096 120.570 0.123 0.000 3.790 245 I HA 0.089 nan 4.170 nan 0.000 0.305 245 I C 0.501 176.716 176.117 0.163 0.000 1.253 245 I CA -1.031 60.355 61.300 0.144 0.000 1.355 245 I CB 1.641 39.640 38.000 -0.002 0.000 1.137 245 I HN -0.489 7.643 8.210 0.052 0.109 0.435 246 K N 1.746 122.213 120.400 0.111 0.000 2.089 246 K HA -0.269 nan 4.320 nan 0.000 0.210 246 K C -0.710 175.979 176.600 0.149 0.000 1.048 246 K CA 5.775 62.133 56.287 0.118 0.000 0.926 246 K CB -1.899 30.648 32.500 0.078 0.000 0.714 246 K HN 0.168 8.460 8.250 0.070 0.000 0.448 247 P HA -0.180 nan 4.420 nan 0.000 0.218 247 P C 0.195 177.613 177.300 0.197 0.000 1.146 247 P CA 2.203 65.392 63.100 0.148 0.000 0.813 247 P CB -0.397 31.380 31.700 0.129 0.000 0.778 248 D N -4.260 116.291 120.400 0.252 0.000 2.350 248 D HA 0.117 nan 4.640 nan 0.000 0.213 248 D C -0.736 175.832 176.300 0.445 0.000 1.031 248 D CA 0.843 55.045 54.000 0.336 0.000 0.861 248 D CB 1.266 42.246 40.800 0.300 0.000 0.926 248 D HN -0.111 8.371 8.370 0.245 0.035 0.520 249 V N -0.410 119.717 119.914 0.355 0.000 2.417 249 V HA 0.327 nan 4.120 nan 0.000 0.291 249 V C -1.056 175.131 176.094 0.155 0.000 1.024 249 V CA -1.155 61.330 62.300 0.309 0.000 0.861 249 V CB 0.889 32.885 31.823 0.288 0.000 0.985 249 V HN -0.388 7.790 8.190 0.275 0.177 0.436 250 A N 7.865 130.728 122.820 0.072 0.000 1.942 250 A HA 0.317 nan 4.320 nan 0.000 0.209 250 A C -0.655 176.945 177.584 0.025 0.000 1.214 250 A CA 1.428 53.486 52.037 0.034 0.000 0.686 250 A CB 1.633 20.630 19.000 -0.005 0.000 0.871 250 A HN 0.795 8.856 8.150 0.018 0.099 0.460 251 L N -3.029 118.200 121.223 0.011 0.000 2.401 251 L HA 0.383 nan 4.340 nan 0.000 0.266 251 L C -1.661 175.365 176.870 0.261 0.000 0.991 251 L CA -1.282 53.616 54.840 0.096 0.000 0.818 251 L CB 3.783 45.883 42.059 0.068 0.000 1.321 251 L HN -0.366 7.823 8.230 -0.068 0.000 0.413 252 L N 0.476 121.819 121.223 0.200 0.000 2.325 252 L HA 0.353 nan 4.340 nan 0.000 0.279 252 L C -1.156 175.717 176.870 0.005 0.000 1.054 252 L CA -1.484 53.406 54.840 0.084 0.000 0.804 252 L CB 1.400 43.466 42.059 0.012 0.000 1.200 252 L HN 0.494 8.811 8.230 0.146 0.000 0.436 253 N N 1.398 119.766 118.700 -0.553 0.000 2.482 253 N HA -0.072 nan 4.740 nan 0.000 0.260 253 N C -1.173 174.174 175.510 -0.273 0.000 1.236 253 N CA 0.074 52.715 53.050 -0.682 0.000 0.938 253 N CB 0.936 38.599 38.487 -1.374 0.000 1.128 253 N HN -0.022 7.818 8.380 -0.900 0.000 0.448 254 Y N 4.808 125.001 120.300 -0.178 0.000 2.721 254 Y HA -0.254 nan 4.550 nan 0.000 0.329 254 Y C -0.994 174.779 175.900 -0.211 0.000 1.211 254 Y CA 1.751 59.769 58.100 -0.138 0.000 1.512 254 Y CB 0.390 38.799 38.460 -0.085 0.000 1.249 254 Y HN -0.410 7.922 8.280 0.086 0.000 0.549 255 V N 9.096 128.344 119.914 -1.110 0.000 2.482 255 V HA 0.175 nan 4.120 nan 0.000 0.295 255 V C -0.322 174.997 176.094 -1.291 0.000 1.026 255 V CA -0.876 60.800 62.300 -1.040 0.000 0.856 255 V CB 2.648 33.963 31.823 -0.847 0.000 1.001 255 V HN -0.380 7.191 8.190 -1.032 0.000 0.424 256 G N 4.807 113.040 108.800 -0.945 0.000 2.554 256 G HA2 0.048 nan 3.960 nan 0.000 0.238 256 G HA3 0.048 nan 3.960 nan 0.000 0.238 256 G C -0.876 173.834 174.900 -0.317 0.000 1.259 256 G CA 0.178 44.975 45.100 -0.504 0.000 0.843 256 G HN 0.288 8.147 8.290 -0.717 0.000 0.582 257 G N -0.697 108.064 108.800 -0.065 0.000 2.710 257 G HA2 -0.252 nan 3.960 nan 0.000 0.668 257 G HA3 -0.252 nan 3.960 nan 0.000 0.668 257 G C -1.619 173.405 174.900 0.206 0.000 1.320 257 G CA -0.894 44.256 45.100 0.083 0.000 0.860 257 G HN -0.237 8.040 8.290 -0.022 0.000 0.538 258 S N -1.599 114.166 115.700 0.108 0.000 2.617 258 S HA 0.212 nan 4.470 nan 0.000 0.269 258 S C -0.614 173.859 174.600 -0.211 0.000 1.292 258 S CA -0.104 58.097 58.200 0.003 0.000 1.010 258 S CB 1.332 64.514 63.200 -0.030 0.000 0.944 258 S HN 0.150 8.504 8.310 0.073 0.000 0.536 259 c N -2.314 116.104 118.600 -0.303 0.000 3.318 259 c HA 0.236 nan 4.570 nan 0.000 0.322 259 c C -1.414 172.470 174.090 -0.343 0.000 1.398 259 c CA -1.792 54.247 56.329 -0.484 0.000 1.339 259 c CB 3.701 45.759 42.510 -0.753 0.000 1.668 259 c HN -0.133 7.988 8.230 -0.181 0.000 0.462 260 Q N 1.596 121.129 119.800 -0.445 0.000 2.324 260 Q HA 0.113 nan 4.340 nan 0.000 0.257 260 Q C 1.221 176.880 176.000 -0.568 0.000 1.080 260 Q CA -0.140 55.347 55.803 -0.526 0.000 0.907 260 Q CB 0.877 29.174 28.738 -0.736 0.000 1.274 260 Q HN 0.520 8.516 8.270 -0.457 0.000 0.434 261 T N 2.727 117.092 114.554 -0.314 0.000 2.803 261 T HA -0.213 nan 4.350 nan 0.000 0.269 261 T C 0.102 174.695 174.700 -0.179 0.000 1.052 261 T CA 2.220 64.197 62.100 -0.204 0.000 1.136 261 T CB -0.180 68.620 68.868 -0.114 0.000 0.864 261 T HN 0.421 8.513 8.240 -0.247 0.000 0.467 262 T N 0.000 114.434 114.554 -0.201 0.000 3.816 262 T HA 0.000 nan 4.350 nan 0.000 0.228 262 T CA 0.000 62.042 62.100 -0.096 0.000 1.349 262 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 262 T HN 0.000 8.074 8.240 -0.241 0.022 0.658