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 2brr_1_Y DATA FIRST_RESID 1 DATA SEQUENCE AVQLEQSGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLKWMGW DATA SEQUENCE ITYTGEPTYA DDFKERFAFS LETSASAAYL QLKNEDTATY FcARDYYGSM DATA SEQUENCE DYWGQGTTVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPRGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.055 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 V N 3.549 123.383 119.914 -0.134 0.000 2.427 2 V HA 0.407 4.527 4.120 0.000 0.000 0.268 2 V C 0.185 176.177 176.094 -0.170 0.000 1.046 2 V CA 0.397 62.535 62.300 -0.271 0.000 0.970 2 V CB 0.781 32.077 31.823 -0.880 0.000 1.001 2 V HN 0.839 nan 8.190 nan 0.000 0.476 3 Q N 5.242 125.010 119.800 -0.053 0.000 2.347 3 Q HA 0.603 4.943 4.340 0.000 0.000 0.271 3 Q C -1.377 174.652 176.000 0.048 0.000 1.064 3 Q CA -0.706 55.106 55.803 0.014 0.000 0.800 3 Q CB 3.025 31.771 28.738 0.014 0.000 1.304 3 Q HN 0.599 nan 8.270 nan 0.000 0.438 4 L N 2.546 123.816 121.223 0.077 0.000 2.295 4 L HA 0.423 4.763 4.340 0.000 0.000 0.281 4 L C -0.496 176.411 176.870 0.062 0.000 1.018 4 L CA -0.363 54.518 54.840 0.068 0.000 0.841 4 L CB 0.984 43.083 42.059 0.066 0.000 1.218 4 L HN 0.549 nan 8.230 nan 0.000 0.424 5 E N 3.423 123.643 120.200 0.033 0.000 2.109 5 E HA 0.340 4.690 4.350 0.000 0.000 0.278 5 E C -0.826 175.795 176.600 0.036 0.000 0.954 5 E CA -0.455 55.966 56.400 0.036 0.000 0.779 5 E CB 1.708 31.417 29.700 0.015 0.000 1.093 5 E HN 0.487 nan 8.360 nan 0.000 0.401 6 Q N 1.178 121.017 119.800 0.065 0.000 2.193 6 Q HA 0.331 4.671 4.340 0.000 0.000 0.246 6 Q C -0.019 176.022 176.000 0.070 0.000 0.959 6 Q CA -0.772 55.082 55.803 0.085 0.000 0.904 6 Q CB 1.498 30.313 28.738 0.129 0.000 1.238 6 Q HN 0.610 nan 8.270 nan 0.000 0.469 7 S N -0.220 115.529 115.700 0.080 0.000 2.589 7 S HA 0.377 4.847 4.470 0.000 0.000 0.265 7 S C 0.531 175.160 174.600 0.047 0.000 1.342 7 S CA -0.579 57.657 58.200 0.060 0.000 1.005 7 S CB 0.573 63.814 63.200 0.069 0.000 0.909 7 S HN 0.709 nan 8.310 nan 0.000 0.555 8 G N 0.690 109.506 108.800 0.026 0.000 2.684 8 G HA2 0.454 4.414 3.960 0.000 0.000 0.255 8 G HA3 0.454 4.414 3.960 0.000 0.000 0.255 8 G C -2.495 172.408 174.900 0.005 0.000 1.219 8 G CA -1.410 43.695 45.100 0.008 0.000 0.901 8 G HN 0.660 nan 8.290 nan 0.000 0.548 9 P HA 0.134 nan 4.420 nan 0.000 0.267 9 P C -0.615 176.670 177.300 -0.025 0.000 1.200 9 P CA 0.348 63.436 63.100 -0.019 0.000 0.772 9 P CB 0.972 32.643 31.700 -0.047 0.000 0.855 10 E N 1.220 121.413 120.200 -0.012 0.000 2.266 10 E HA 0.437 4.787 4.350 0.000 0.000 0.268 10 E C -0.958 175.633 176.600 -0.015 0.000 0.879 10 E CA -0.958 55.434 56.400 -0.013 0.000 0.762 10 E CB 2.431 32.132 29.700 0.000 0.000 1.199 10 E HN 0.264 nan 8.360 nan 0.000 0.422 11 L N 2.548 123.759 121.223 -0.019 0.000 2.325 11 L HA 0.459 4.799 4.340 0.000 0.000 0.281 11 L C -1.163 175.722 176.870 0.025 0.000 1.004 11 L CA -0.260 54.579 54.840 -0.001 0.000 0.823 11 L CB 0.789 42.834 42.059 -0.024 0.000 1.236 11 L HN 0.248 nan 8.230 nan 0.000 0.415 12 K N 4.040 124.466 120.400 0.044 0.000 2.443 12 K HA 0.508 4.828 4.320 0.000 0.000 0.251 12 K C -1.025 175.608 176.600 0.054 0.000 0.972 12 K CA -0.865 55.443 56.287 0.036 0.000 0.833 12 K CB 2.312 34.818 32.500 0.010 0.000 1.317 12 K HN 0.548 nan 8.250 nan 0.000 0.441 13 K N 2.088 122.512 120.400 0.039 0.000 2.118 13 K HA 0.301 4.621 4.320 0.000 0.000 0.264 13 K C -2.240 174.374 176.600 0.024 0.000 1.000 13 K CA -1.732 54.579 56.287 0.041 0.000 0.929 13 K CB 0.344 32.863 32.500 0.031 0.000 1.021 13 K HN 0.306 nan 8.250 nan 0.000 0.463 14 P HA -0.130 nan 4.420 nan 0.000 0.265 14 P C 0.665 177.961 177.300 -0.005 0.000 1.187 14 P CA 0.829 63.937 63.100 0.013 0.000 0.766 14 P CB 0.449 32.160 31.700 0.017 0.000 0.820 15 G N 1.528 110.316 108.800 -0.021 0.000 2.234 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 15 G C 0.236 175.110 174.900 -0.044 0.000 0.987 15 G CA 0.155 45.234 45.100 -0.035 0.000 0.625 15 G HN 0.588 nan 8.290 nan 0.000 0.532 16 E N 0.106 120.284 120.200 -0.037 0.000 2.620 16 E HA 0.539 4.890 4.350 0.000 0.000 0.255 16 E C -0.079 176.480 176.600 -0.068 0.000 1.346 16 E CA 0.170 56.544 56.400 -0.044 0.000 1.013 16 E CB 0.472 30.156 29.700 -0.027 0.000 1.131 16 E HN 0.143 nan 8.360 nan 0.000 0.608 17 T N 0.519 115.030 114.554 -0.072 0.000 2.856 17 T HA 0.420 4.770 4.350 0.000 0.000 0.283 17 T C -1.142 173.506 174.700 -0.086 0.000 1.008 17 T CA -0.568 61.473 62.100 -0.098 0.000 0.997 17 T CB 1.603 70.413 68.868 -0.097 0.000 0.992 17 T HN 0.149 nan 8.240 nan 0.000 0.454 18 V N 2.805 122.653 119.914 -0.110 0.000 2.735 18 V HA 0.747 4.867 4.120 0.000 0.000 0.310 18 V C -1.112 174.915 176.094 -0.111 0.000 1.061 18 V CA -0.782 61.461 62.300 -0.095 0.000 0.913 18 V CB 1.903 33.672 31.823 -0.090 0.000 1.005 18 V HN 0.802 nan 8.190 nan 0.000 0.428 19 K N 5.974 126.332 120.400 -0.071 0.000 2.507 19 K HA 0.626 4.946 4.320 0.000 0.000 0.252 19 K C -1.516 175.093 176.600 0.014 0.000 0.943 19 K CA -0.556 55.705 56.287 -0.043 0.000 0.808 19 K CB 1.545 34.027 32.500 -0.031 0.000 1.142 19 K HN 0.691 nan 8.250 nan 0.000 0.426 20 I N 2.946 123.517 120.570 0.001 0.000 2.412 20 I HA 0.240 4.410 4.170 0.000 0.000 0.296 20 I C 0.140 176.364 176.117 0.179 0.000 0.987 20 I CA -0.598 60.738 61.300 0.060 0.000 1.180 20 I CB 2.019 40.016 38.000 -0.005 0.000 1.340 20 I HN 0.628 nan 8.210 nan 0.000 0.455 21 S N 4.286 120.098 115.700 0.186 0.000 2.638 21 S HA 0.601 5.071 4.470 0.000 0.000 0.298 21 S C -0.715 173.945 174.600 0.100 0.000 1.111 21 S CA -0.732 57.501 58.200 0.054 0.000 1.027 21 S CB 1.923 65.122 63.200 -0.000 0.000 1.064 21 S HN 0.759 nan 8.310 nan 0.000 0.525 22 c N 2.759 121.350 118.600 -0.016 0.000 2.478 22 c HA 0.560 5.130 4.570 0.000 0.000 0.334 22 c C -0.778 173.245 174.090 -0.112 0.000 1.106 22 c CA -0.599 55.724 56.329 -0.011 0.000 1.363 22 c CB -0.602 41.872 42.510 -0.060 0.000 1.941 22 c HN 0.981 nan 8.230 nan 0.000 0.436 23 K N 4.515 124.856 120.400 -0.097 0.000 2.253 23 K HA 0.622 4.942 4.320 0.000 0.000 0.277 23 K C 0.091 176.632 176.600 -0.098 0.000 1.053 23 K CA 0.067 56.268 56.287 -0.143 0.000 0.892 23 K CB 1.530 33.961 32.500 -0.115 0.000 1.102 23 K HN 0.774 nan 8.250 nan 0.000 0.469 24 A N 2.253 124.987 122.820 -0.143 0.000 2.306 24 A HA 0.611 4.931 4.320 0.000 0.000 0.314 24 A C -0.232 177.249 177.584 -0.172 0.000 1.164 24 A CA -0.463 51.537 52.037 -0.062 0.000 0.822 24 A CB 0.687 19.739 19.000 0.087 0.000 1.130 24 A HN 0.729 nan 8.150 nan 0.000 0.496 25 S N -0.183 115.450 115.700 -0.112 0.000 2.607 25 S HA 0.751 5.221 4.470 0.000 0.000 0.273 25 S C 0.449 175.005 174.600 -0.072 0.000 1.148 25 S CA 0.029 58.146 58.200 -0.137 0.000 0.833 25 S CB 1.191 64.341 63.200 -0.083 0.000 1.130 25 S HN 2.578 nan 8.310 nan 0.000 0.470 26 G N -0.163 108.593 108.800 -0.073 0.000 2.176 26 G HA2 -0.139 3.821 3.960 0.000 0.000 0.253 26 G HA3 -0.139 3.821 3.960 0.000 0.000 0.253 26 G C -0.276 174.666 174.900 0.071 0.000 0.979 26 G CA 0.949 46.045 45.100 -0.008 0.000 0.641 26 G HN 2.080 nan 8.290 nan 0.000 0.530 27 Y N -2.265 117.986 120.300 -0.082 0.000 2.689 27 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 27 Y C -0.083 175.849 175.900 0.053 0.000 1.208 27 Y CA -0.894 57.176 58.100 -0.050 0.000 1.055 27 Y CB 0.355 38.700 38.460 -0.192 0.000 1.304 27 Y HN 0.128 nan 8.280 nan 0.000 0.455 28 T N 3.729 118.404 114.554 0.201 0.000 2.743 28 T HA 0.062 4.412 4.350 0.000 0.000 0.290 28 T C 0.518 175.336 174.700 0.197 0.000 0.908 28 T CA -0.001 62.185 62.100 0.142 0.000 1.092 28 T CB -0.241 68.734 68.868 0.177 0.000 0.882 28 T HN 0.640 nan 8.240 nan 0.000 0.531 29 F N 4.004 123.836 119.950 -0.196 0.000 2.126 29 F HA -0.173 4.354 4.527 0.000 0.000 0.299 29 F C 2.498 178.390 175.800 0.154 0.000 1.096 29 F CA 1.883 59.784 58.000 -0.166 0.000 1.255 29 F CB -0.545 38.327 39.000 -0.214 0.000 0.997 29 F HN 0.595 nan 8.300 nan 0.000 0.479 30 T N -2.448 112.168 114.554 0.104 0.000 3.160 30 T HA -0.023 4.327 4.350 0.000 0.000 0.257 30 T C 1.309 176.094 174.700 0.142 0.000 1.147 30 T CA 0.809 62.946 62.100 0.061 0.000 1.064 30 T CB -0.505 68.423 68.868 0.100 0.000 0.949 30 T HN 0.208 nan 8.240 nan 0.000 0.526 31 N N 0.183 118.951 118.700 0.113 0.000 2.299 31 N HA 0.189 4.929 4.740 0.000 0.000 0.187 31 N C -1.067 174.145 175.510 -0.497 0.000 1.099 31 N CA 0.100 53.057 53.050 -0.155 0.000 0.867 31 N CB 0.277 38.619 38.487 -0.242 0.000 0.974 31 N HN 0.516 nan 8.380 nan 0.000 0.477 32 Y N -0.362 119.908 120.300 -0.051 0.000 2.406 32 Y HA 0.559 5.109 4.550 0.000 0.000 0.340 32 Y C 0.921 176.836 175.900 0.025 0.000 0.975 32 Y CA -1.553 56.528 58.100 -0.031 0.000 1.056 32 Y CB 1.280 39.710 38.460 -0.051 0.000 1.210 32 Y HN -0.180 nan 8.280 nan 0.000 0.448 33 G N 1.882 110.844 108.800 0.270 0.000 2.544 33 G HA2 0.343 4.303 3.960 0.000 0.000 0.242 33 G HA3 0.343 4.303 3.960 0.000 0.000 0.242 33 G C -0.744 174.254 174.900 0.163 0.000 1.247 33 G CA -0.379 44.916 45.100 0.324 0.000 0.840 33 G HN 0.471 nan 8.290 nan 0.000 0.578 34 M N 1.835 121.497 119.600 0.104 0.000 2.227 34 M HA 0.330 4.810 4.480 0.000 0.000 0.335 34 M C -0.381 175.807 176.300 -0.186 0.000 1.053 34 M CA -0.924 54.306 55.300 -0.117 0.000 0.973 34 M CB 1.036 33.529 32.600 -0.177 0.000 1.623 34 M HN 0.488 nan 8.290 nan 0.000 0.434 35 N N 3.290 121.799 118.700 -0.319 0.000 2.466 35 N HA 0.426 5.166 4.740 0.000 0.000 0.294 35 N C -1.704 173.417 175.510 -0.649 0.000 1.129 35 N CA -0.183 52.692 53.050 -0.293 0.000 0.931 35 N CB 1.286 39.732 38.487 -0.069 0.000 1.193 35 N HN 0.624 nan 8.380 nan 0.000 0.500 36 W N 0.572 121.609 121.300 -0.439 0.000 2.587 36 W HA 0.516 5.176 4.660 0.000 0.000 0.324 36 W C -0.625 175.770 176.519 -0.206 0.000 1.040 36 W CA -0.635 56.526 57.345 -0.307 0.000 1.222 36 W CB 1.382 30.617 29.460 -0.375 0.000 1.381 36 W HN -0.028 nan 8.180 nan 0.000 0.483 37 V N 3.423 123.489 119.914 0.254 0.000 2.577 37 V HA 0.379 4.499 4.120 0.000 0.000 0.303 37 V C -0.355 175.944 176.094 0.342 0.000 1.042 37 V CA -1.524 60.949 62.300 0.288 0.000 0.872 37 V CB 1.646 33.715 31.823 0.409 0.000 0.998 37 V HN 0.436 nan 8.190 nan 0.000 0.423 38 K N 3.722 124.223 120.400 0.169 0.000 2.159 38 K HA 0.618 4.938 4.320 0.000 0.000 0.266 38 K C -0.702 175.945 176.600 0.078 0.000 0.975 38 K CA -0.541 55.731 56.287 -0.025 0.000 0.865 38 K CB 1.462 33.949 32.500 -0.023 0.000 1.087 38 K HN 0.769 nan 8.250 nan 0.000 0.446 39 Q N 3.324 123.115 119.800 -0.016 0.000 2.397 39 Q HA 0.378 4.718 4.340 0.000 0.000 0.260 39 Q C -1.389 174.605 176.000 -0.010 0.000 1.002 39 Q CA -0.604 55.249 55.803 0.083 0.000 0.716 39 Q CB 1.662 30.551 28.738 0.251 0.000 1.258 39 Q HN 0.792 nan 8.270 nan 0.000 0.477 40 A N 4.608 127.441 122.820 0.022 0.000 2.425 40 A HA 0.434 4.754 4.320 0.000 0.000 0.242 40 A C -2.255 175.357 177.584 0.047 0.000 1.077 40 A CA -1.000 51.056 52.037 0.031 0.000 0.781 40 A CB -0.212 18.828 19.000 0.067 0.000 1.020 40 A HN 0.602 nan 8.150 nan 0.000 0.494 41 P HA 0.225 nan 4.420 nan 0.000 0.262 41 P C 0.880 178.219 177.300 0.064 0.000 1.199 41 P CA 1.889 65.025 63.100 0.060 0.000 0.763 41 P CB 0.354 32.098 31.700 0.074 0.000 0.790 42 G N 1.697 110.534 108.800 0.062 0.000 2.148 42 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 42 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 42 G C 0.251 175.185 174.900 0.056 0.000 0.981 42 G CA 0.057 45.192 45.100 0.058 0.000 0.670 42 G HN 0.480 nan 8.290 nan 0.000 0.528 43 K N -0.344 120.094 120.400 0.063 0.000 2.312 43 K HA 0.755 5.075 4.320 0.000 0.000 0.236 43 K C 0.987 177.630 176.600 0.072 0.000 1.079 43 K CA -0.093 56.233 56.287 0.066 0.000 0.900 43 K CB 0.603 33.147 32.500 0.073 0.000 1.297 43 K HN 0.327 nan 8.250 nan 0.000 0.498 44 G N 0.058 108.904 108.800 0.077 0.000 2.525 44 G HA2 0.484 4.444 3.960 0.000 0.000 0.287 44 G HA3 0.484 4.444 3.960 0.000 0.000 0.287 44 G C -0.416 174.554 174.900 0.116 0.000 1.350 44 G CA -0.729 44.420 45.100 0.081 0.000 1.039 44 G HN 0.269 nan 8.290 nan 0.000 0.513 45 L N -0.248 121.049 121.223 0.123 0.000 2.326 45 L HA 0.501 4.841 4.340 0.000 0.000 0.278 45 L C 0.099 177.099 176.870 0.216 0.000 1.092 45 L CA -0.561 54.390 54.840 0.185 0.000 0.810 45 L CB 1.447 43.613 42.059 0.178 0.000 1.153 45 L HN 0.415 nan 8.230 nan 0.000 0.439 46 K N 2.421 122.976 120.400 0.258 0.000 2.507 46 K HA 0.233 4.553 4.320 0.000 0.000 0.252 46 K C -1.466 175.320 176.600 0.310 0.000 0.943 46 K CA -0.455 56.008 56.287 0.295 0.000 0.808 46 K CB 1.063 33.753 32.500 0.317 0.000 1.142 46 K HN 0.420 nan 8.250 nan 0.000 0.426 47 W N 7.175 128.563 121.300 0.148 0.000 2.356 47 W HA 0.188 4.848 4.660 0.000 0.000 0.311 47 W C 0.173 176.727 176.519 0.058 0.000 1.328 47 W CA -0.109 57.299 57.345 0.104 0.000 1.251 47 W CB 0.612 30.137 29.460 0.108 0.000 1.280 47 W HN 0.750 nan 8.180 nan 0.000 0.524 48 M N 5.000 124.284 119.600 -0.527 0.000 2.501 48 M HA 0.274 4.754 4.480 0.000 0.000 0.261 48 M C 1.103 177.053 176.300 -0.584 0.000 1.129 48 M CA 1.156 55.998 55.300 -0.764 0.000 1.126 48 M CB -0.077 32.083 32.600 -0.734 0.000 1.359 48 M HN 0.633 nan 8.290 nan 0.000 0.471 49 G N -0.017 107.941 108.800 -1.402 0.000 2.346 49 G HA2 0.115 4.075 3.960 0.000 0.000 0.294 49 G HA3 0.115 4.075 3.960 0.000 0.000 0.294 49 G C -2.485 172.059 174.900 -0.594 0.000 1.294 49 G CA -0.619 43.794 45.100 -1.145 0.000 0.962 49 G HN 0.361 nan 8.290 nan 0.000 0.508 50 W N -0.686 120.456 121.300 -0.264 0.000 3.075 50 W HA 0.843 5.503 4.660 0.000 0.000 0.334 50 W C -0.983 175.503 176.519 -0.054 0.000 1.243 50 W CA -1.076 56.153 57.345 -0.194 0.000 1.170 50 W CB 0.776 30.293 29.460 0.093 0.000 1.452 50 W HN 0.931 nan 8.180 nan 0.000 0.572 51 I N 0.830 121.335 120.570 -0.109 0.000 4.442 51 I HA 0.598 4.768 4.170 0.000 0.000 0.209 51 I C 1.048 177.074 176.117 -0.153 0.000 1.016 51 I CA 0.109 61.280 61.300 -0.215 0.000 1.579 51 I CB 1.921 39.944 38.000 0.038 0.000 1.300 51 I HN 0.608 nan 8.210 nan 0.000 0.409 52 T N -3.088 111.497 114.554 0.052 0.000 3.259 52 T HA 0.089 4.439 4.350 0.000 0.000 0.287 52 T C 0.749 175.478 174.700 0.049 0.000 0.874 52 T CA -0.139 61.923 62.100 -0.064 0.000 0.878 52 T CB -0.455 68.148 68.868 -0.442 0.000 1.223 52 T HN 0.575 nan 8.240 nan 0.000 0.630 53 Y N 2.961 123.259 120.300 -0.004 0.000 2.347 53 Y HA 0.120 4.670 4.550 0.000 0.000 0.294 53 Y C 2.627 178.544 175.900 0.027 0.000 1.117 53 Y CA 1.817 59.928 58.100 0.017 0.000 1.184 53 Y CB 0.524 38.995 38.460 0.018 0.000 1.047 53 Y HN 0.408 nan 8.280 nan 0.000 0.546 54 T N -4.810 109.862 114.554 0.196 0.000 2.990 54 T HA 0.320 4.670 4.350 0.000 0.000 0.249 54 T C 1.682 176.414 174.700 0.052 0.000 1.039 54 T CA 0.586 62.757 62.100 0.118 0.000 1.036 54 T CB 0.166 69.106 68.868 0.121 0.000 0.994 54 T HN 0.451 nan 8.240 nan 0.000 0.489 55 G N 1.569 110.395 108.800 0.042 0.000 2.176 55 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 55 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 55 G C -0.120 174.776 174.900 -0.005 0.000 0.979 55 G CA 0.273 45.397 45.100 0.039 0.000 0.641 55 G HN 0.901 nan 8.290 nan 0.000 0.530 56 E N 2.086 122.250 120.200 -0.060 0.000 2.299 56 E HA 0.404 4.754 4.350 0.000 0.000 0.272 56 E C -2.124 174.314 176.600 -0.270 0.000 1.043 56 E CA -1.546 54.779 56.400 -0.125 0.000 0.895 56 E CB 0.944 30.573 29.700 -0.120 0.000 1.011 56 E HN 0.273 nan 8.360 nan 0.000 0.432 57 P HA 0.232 nan 4.420 nan 0.000 0.290 57 P C -1.253 175.716 177.300 -0.553 0.000 1.275 57 P CA -0.630 62.252 63.100 -0.363 0.000 0.841 57 P CB 1.735 33.269 31.700 -0.277 0.000 1.042 58 T N 2.702 116.866 114.554 -0.650 0.000 2.809 58 T HA 0.459 4.809 4.350 0.000 0.000 0.284 58 T C -0.834 173.642 174.700 -0.373 0.000 0.992 58 T CA -0.100 61.758 62.100 -0.402 0.000 0.957 58 T CB 0.220 68.992 68.868 -0.160 0.000 0.942 58 T HN 0.149 nan 8.240 nan 0.000 0.439 59 Y N 1.390 121.724 120.300 0.057 0.000 2.360 59 Y HA 0.636 5.186 4.550 0.000 0.000 0.337 59 Y C 0.676 176.656 175.900 0.133 0.000 1.039 59 Y CA -1.199 56.911 58.100 0.017 0.000 1.109 59 Y CB 0.969 39.384 38.460 -0.076 0.000 1.201 59 Y HN 0.788 nan 8.280 nan 0.000 0.458 60 A N 1.609 124.600 122.820 0.284 0.000 2.386 60 A HA 0.126 4.446 4.320 0.000 0.000 0.248 60 A C 0.856 178.649 177.584 0.348 0.000 1.082 60 A CA -0.390 51.890 52.037 0.404 0.000 0.789 60 A CB 0.180 19.473 19.000 0.488 0.000 1.025 60 A HN 0.871 nan 8.150 nan 0.000 0.490 61 D N 0.197 120.763 120.400 0.276 0.000 2.228 61 D HA -0.113 4.527 4.640 0.000 0.000 0.203 61 D C 0.646 176.984 176.300 0.064 0.000 0.988 61 D CA 1.527 55.625 54.000 0.162 0.000 0.864 61 D CB 0.076 40.957 40.800 0.135 0.000 0.928 61 D HN 0.571 nan 8.370 nan 0.000 0.469 62 D N -1.206 119.193 120.400 -0.001 0.000 2.340 62 D HA 0.014 4.654 4.640 0.000 0.000 0.220 62 D C 0.238 176.114 176.300 -0.707 0.000 1.039 62 D CA 0.145 53.941 54.000 -0.341 0.000 0.866 62 D CB 0.213 40.726 40.800 -0.478 0.000 0.913 62 D HN 0.269 nan 8.370 nan 0.000 0.523 63 F N -0.032 119.860 119.950 -0.096 0.000 2.835 63 F HA 0.266 4.793 4.527 0.000 0.000 0.342 63 F C 1.435 177.166 175.800 -0.115 0.000 1.202 63 F CA -0.387 57.427 58.000 -0.310 0.000 1.240 63 F CB 0.676 39.331 39.000 -0.575 0.000 1.005 63 F HN -0.342 nan 8.300 nan 0.000 0.507 64 K N 0.151 120.584 120.400 0.056 0.000 2.437 64 K HA 0.105 4.425 4.320 0.000 0.000 0.198 64 K C 0.527 177.082 176.600 -0.076 0.000 1.024 64 K CA 0.353 56.621 56.287 -0.032 0.000 1.148 64 K CB 0.407 32.932 32.500 0.042 0.000 0.860 64 K HN 0.343 nan 8.250 nan 0.000 0.515 65 E N 0.289 120.501 120.200 0.021 0.000 2.176 65 E HA 0.104 4.454 4.350 0.000 0.000 0.194 65 E C 0.879 177.413 176.600 -0.109 0.000 0.947 65 E CA 0.559 56.947 56.400 -0.020 0.000 0.960 65 E CB 0.311 30.029 29.700 0.030 0.000 1.002 65 E HN -0.009 nan 8.360 nan 0.000 0.479 66 R N -0.293 120.123 120.500 -0.140 0.000 2.596 66 R HA 0.318 4.658 4.340 0.000 0.000 0.369 66 R C -0.804 175.106 176.300 -0.650 0.000 1.042 66 R CA -0.211 55.647 56.100 -0.403 0.000 1.120 66 R CB 0.504 30.508 30.300 -0.493 0.000 1.353 66 R HN 0.027 nan 8.270 nan 0.000 0.564 67 F N 0.870 120.628 119.950 -0.321 0.000 2.458 67 F HA 0.612 5.139 4.527 0.000 0.000 0.336 67 F C 0.156 175.607 175.800 -0.582 0.000 1.114 67 F CA -1.179 56.591 58.000 -0.384 0.000 0.987 67 F CB 1.897 40.725 39.000 -0.287 0.000 1.130 67 F HN -0.131 nan 8.300 nan 0.000 0.458 68 A N 3.742 126.431 122.820 -0.219 0.000 2.357 68 A HA 0.770 5.090 4.320 0.000 0.000 0.295 68 A C -1.550 176.069 177.584 0.058 0.000 1.121 68 A CA -0.494 51.472 52.037 -0.118 0.000 0.742 68 A CB 0.325 19.270 19.000 -0.091 0.000 1.181 68 A HN 0.461 nan 8.150 nan 0.000 0.454 69 F N 1.860 121.951 119.950 0.235 0.000 2.394 69 F HA 0.711 5.238 4.527 0.000 0.000 0.340 69 F C 1.067 176.956 175.800 0.148 0.000 1.105 69 F CA -0.620 57.451 58.000 0.119 0.000 1.124 69 F CB 1.736 40.793 39.000 0.095 0.000 1.145 69 F HN 0.665 nan 8.300 nan 0.000 0.505 70 S N 2.577 118.524 115.700 0.411 0.000 2.705 70 S HA 0.927 5.397 4.470 0.000 0.000 0.280 70 S C -1.368 173.499 174.600 0.445 0.000 1.174 70 S CA -0.986 57.412 58.200 0.331 0.000 0.823 70 S CB 1.998 65.324 63.200 0.210 0.000 1.162 70 S HN 0.485 nan 8.310 nan 0.000 0.487 71 L N 0.308 121.763 121.223 0.388 0.000 2.376 71 L HA 0.685 5.025 4.340 0.000 0.000 0.258 71 L C -0.813 176.286 176.870 0.381 0.000 1.013 71 L CA -0.541 54.559 54.840 0.433 0.000 0.822 71 L CB 2.256 44.535 42.059 0.368 0.000 1.388 71 L HN 0.929 nan 8.230 nan 0.000 0.413 72 E N 0.016 120.436 120.200 0.366 0.000 2.518 72 E HA 0.155 4.505 4.350 0.000 0.000 0.240 72 E C 0.336 176.969 176.600 0.056 0.000 0.996 72 E CA -0.147 56.377 56.400 0.206 0.000 0.768 72 E CB 1.221 31.073 29.700 0.253 0.000 1.329 72 E HN 0.754 nan 8.360 nan 0.000 0.408 73 T N -0.254 114.357 114.554 0.096 0.000 2.915 73 T HA -0.165 4.185 4.350 0.000 0.000 0.269 73 T C 1.812 176.488 174.700 -0.040 0.000 1.071 73 T CA 1.382 63.535 62.100 0.088 0.000 1.132 73 T CB -0.183 68.805 68.868 0.201 0.000 0.878 73 T HN 0.297 nan 8.240 nan 0.000 0.479 74 S N 1.876 117.558 115.700 -0.029 0.000 2.419 74 S HA 0.208 4.678 4.470 0.000 0.000 0.233 74 S C 2.128 176.672 174.600 -0.093 0.000 1.016 74 S CA 0.536 58.708 58.200 -0.047 0.000 0.974 74 S CB -0.606 62.579 63.200 -0.025 0.000 0.786 74 S HN 0.753 nan 8.310 nan 0.000 0.492 75 A N 0.405 123.148 122.820 -0.128 0.000 2.348 75 A HA 0.611 4.932 4.320 0.000 0.000 0.224 75 A C 1.003 178.385 177.584 -0.335 0.000 1.227 75 A CA 0.242 52.181 52.037 -0.163 0.000 0.885 75 A CB -0.385 18.567 19.000 -0.079 0.000 0.933 75 A HN 0.583 nan 8.150 nan 0.000 0.506 76 S N -1.084 114.284 115.700 -0.552 0.000 3.631 76 S HA -0.112 4.358 4.470 0.000 0.000 0.366 76 S C 0.185 174.022 174.600 -1.272 0.000 0.993 76 S CA 0.594 58.093 58.200 -1.169 0.000 1.167 76 S CB -1.894 60.907 63.200 -0.664 0.000 0.909 76 S HN 1.722 nan 8.310 nan 0.000 0.478 77 A N 0.114 122.315 122.820 -1.033 0.000 2.386 77 A HA 0.922 5.242 4.320 0.000 0.000 0.311 77 A C -0.126 177.251 177.584 -0.345 0.000 1.068 77 A CA 0.014 51.686 52.037 -0.608 0.000 0.743 77 A CB 1.798 20.527 19.000 -0.451 0.000 1.258 77 A HN 1.324 nan 8.150 nan 0.000 0.429 78 A N 0.973 123.657 122.820 -0.225 0.000 2.374 78 A HA 0.837 5.157 4.320 0.000 0.000 0.317 78 A C -1.467 176.072 177.584 -0.075 0.000 1.094 78 A CA -0.393 51.716 52.037 0.120 0.000 0.765 78 A CB 0.777 19.984 19.000 0.345 0.000 1.268 78 A HN 0.819 nan 8.150 nan 0.000 0.438 79 Y N 0.371 120.925 120.300 0.423 0.000 2.499 79 Y HA 0.610 5.160 4.550 0.000 0.000 0.347 79 Y C -0.457 175.442 175.900 -0.001 0.000 0.987 79 Y CA -0.930 57.310 58.100 0.232 0.000 1.044 79 Y CB 2.236 40.762 38.460 0.110 0.000 1.245 79 Y HN 0.579 nan 8.280 nan 0.000 0.461 80 L N 3.519 124.582 121.223 -0.267 0.000 2.319 80 L HA 0.526 4.866 4.340 0.000 0.000 0.281 80 L C -0.768 175.952 176.870 -0.251 0.000 1.005 80 L CA -0.563 53.928 54.840 -0.581 0.000 0.828 80 L CB 1.438 42.633 42.059 -1.440 0.000 1.227 80 L HN 0.789 nan 8.230 nan 0.000 0.415 81 Q N 4.250 123.969 119.800 -0.136 0.000 2.248 81 Q HA 0.851 5.191 4.340 0.000 0.000 0.263 81 Q C -1.897 173.970 176.000 -0.222 0.000 1.007 81 Q CA -0.743 54.969 55.803 -0.153 0.000 0.877 81 Q CB 1.784 30.455 28.738 -0.112 0.000 1.315 81 Q HN 0.801 nan 8.270 nan 0.000 0.454 82 L N 1.769 122.932 121.223 -0.099 0.000 2.549 82 L HA 0.522 4.862 4.340 0.000 0.000 0.259 82 L C -1.270 175.588 176.870 -0.021 0.000 0.934 82 L CA -0.671 54.129 54.840 -0.067 0.000 0.865 82 L CB 2.592 44.628 42.059 -0.038 0.000 1.352 82 L HN 0.637 nan 8.230 nan 0.000 0.410 83 K N 0.814 121.220 120.400 0.011 0.000 2.238 83 K HA 0.444 4.765 4.320 0.000 0.000 0.239 83 K C 0.415 177.059 176.600 0.073 0.000 0.987 83 K CA -0.697 55.613 56.287 0.038 0.000 0.857 83 K CB 1.681 34.206 32.500 0.043 0.000 1.154 83 K HN 0.438 nan 8.250 nan 0.000 0.439 84 N N 1.346 120.089 118.700 0.071 0.000 2.205 84 N HA -0.235 4.506 4.740 0.000 0.000 0.186 84 N C 1.265 176.843 175.510 0.112 0.000 1.015 84 N CA 1.216 54.320 53.050 0.090 0.000 0.862 84 N CB 0.119 38.650 38.487 0.074 0.000 0.986 84 N HN 0.627 nan 8.380 nan 0.000 0.429 85 E N 0.903 121.169 120.200 0.111 0.000 2.409 85 E HA -0.179 4.172 4.350 0.000 0.000 0.198 85 E C 0.264 176.980 176.600 0.195 0.000 1.024 85 E CA 0.930 57.409 56.400 0.131 0.000 0.861 85 E CB 0.052 29.818 29.700 0.109 0.000 0.788 85 E HN 0.338 nan 8.360 nan 0.000 0.521 86 D N 1.299 121.833 120.400 0.224 0.000 2.363 86 D HA -0.024 4.616 4.640 0.000 0.000 0.220 86 D C 0.003 176.510 176.300 0.344 0.000 0.994 86 D CA 0.534 54.740 54.000 0.343 0.000 0.890 86 D CB -0.049 40.913 40.800 0.269 0.000 0.906 86 D HN 0.054 nan 8.370 nan 0.000 0.530 87 T N 1.561 116.250 114.554 0.225 0.000 2.765 87 T HA 0.426 4.776 4.350 0.000 0.000 0.284 87 T C 0.246 175.029 174.700 0.138 0.000 0.946 87 T CA 0.069 62.281 62.100 0.188 0.000 1.185 87 T CB 0.486 69.447 68.868 0.155 0.000 0.887 87 T HN 0.166 nan 8.240 nan 0.000 0.532 88 A N 3.429 126.310 122.820 0.102 0.000 2.490 88 A HA 0.624 4.944 4.320 0.000 0.000 0.292 88 A C -0.386 177.103 177.584 -0.158 0.000 1.047 88 A CA -1.022 50.961 52.037 -0.091 0.000 0.632 88 A CB 0.772 19.588 19.000 -0.306 0.000 1.323 88 A HN 0.505 nan 8.150 nan 0.000 0.448 89 T N 1.235 115.630 114.554 -0.264 0.000 2.799 89 T HA 0.604 4.955 4.350 0.000 0.000 0.286 89 T C -1.299 173.075 174.700 -0.542 0.000 0.973 89 T CA 0.491 62.403 62.100 -0.314 0.000 1.035 89 T CB 0.069 68.745 68.868 -0.320 0.000 0.932 89 T HN 0.339 nan 8.240 nan 0.000 0.469 90 Y N 2.113 122.302 120.300 -0.185 0.000 2.352 90 Y HA 0.583 5.133 4.550 0.000 0.000 0.339 90 Y C -0.380 175.470 175.900 -0.083 0.000 0.992 90 Y CA -1.202 56.893 58.100 -0.008 0.000 1.100 90 Y CB 0.984 39.531 38.460 0.144 0.000 1.192 90 Y HN 0.534 nan 8.280 nan 0.000 0.458 91 F N 2.114 122.306 119.950 0.404 0.000 2.480 91 F HA 0.570 5.097 4.527 0.000 0.000 0.329 91 F C 0.053 175.885 175.800 0.054 0.000 1.091 91 F CA -1.274 56.894 58.000 0.280 0.000 0.972 91 F CB 1.132 40.365 39.000 0.390 0.000 1.150 91 F HN 0.523 nan 8.300 nan 0.000 0.467 92 c N 1.335 119.873 118.600 -0.103 0.000 2.365 92 c HA 0.975 5.545 4.570 0.000 0.000 0.351 92 c C -0.191 173.609 174.090 -0.483 0.000 1.240 92 c CA -0.706 55.168 56.329 -0.759 0.000 2.062 92 c CB 0.118 41.919 42.510 -1.183 0.000 2.387 92 c HN 1.065 nan 8.230 nan 0.000 0.537 93 A N 3.479 125.903 122.820 -0.660 0.000 2.437 93 A HA 0.730 5.050 4.320 0.000 0.000 0.293 93 A C -0.429 176.857 177.584 -0.495 0.000 1.038 93 A CA -0.560 51.017 52.037 -0.767 0.000 0.708 93 A CB 0.898 18.933 19.000 -1.609 0.000 1.251 93 A HN 1.048 nan 8.150 nan 0.000 0.409 94 R N 1.602 121.907 120.500 -0.326 0.000 2.539 94 R HA 0.233 4.573 4.340 0.000 0.000 0.275 94 R C -0.968 175.279 176.300 -0.089 0.000 1.077 94 R CA -0.504 55.492 56.100 -0.172 0.000 1.097 94 R CB 0.443 30.613 30.300 -0.217 0.000 1.018 94 R HN 0.728 nan 8.270 nan 0.000 0.483 95 D N 2.365 122.797 120.400 0.052 0.000 2.493 95 D HA -0.095 4.545 4.640 0.000 0.000 0.240 95 D C -0.691 175.810 176.300 0.335 0.000 1.142 95 D CA 0.589 54.683 54.000 0.156 0.000 0.872 95 D CB 0.256 41.233 40.800 0.294 0.000 1.173 95 D HN 0.295 nan 8.370 nan 0.000 0.467 96 Y N 3.050 123.385 120.300 0.058 0.000 2.316 96 Y HA 0.255 4.805 4.550 0.000 0.000 0.331 96 Y C -1.145 174.797 175.900 0.069 0.000 1.083 96 Y CA -0.654 57.499 58.100 0.090 0.000 1.206 96 Y CB 0.099 38.551 38.460 -0.014 0.000 1.195 96 Y HN 0.259 nan 8.280 nan 0.000 0.497 97 Y N 3.238 123.447 120.300 -0.152 0.000 2.524 97 Y HA 0.590 5.140 4.550 0.000 0.000 0.344 97 Y C 0.756 176.376 175.900 -0.467 0.000 1.012 97 Y CA -0.279 57.656 58.100 -0.274 0.000 1.068 97 Y CB 1.989 40.402 38.460 -0.079 0.000 1.249 97 Y HN 0.754 nan 8.280 nan 0.000 0.468 98 G N -0.163 108.487 108.800 -0.250 0.000 2.624 98 G HA2 0.157 4.117 3.960 0.000 0.000 0.217 98 G HA3 0.157 4.117 3.960 0.000 0.000 0.217 98 G C 0.311 175.205 174.900 -0.011 0.000 1.506 98 G CA -0.072 44.924 45.100 -0.173 0.000 1.072 98 G HN 0.652 nan 8.290 nan 0.000 0.568 99 S N -0.583 115.109 115.700 -0.013 0.000 3.009 99 S HA 0.156 4.626 4.470 0.000 0.000 0.243 99 S C 0.670 175.281 174.600 0.018 0.000 1.012 99 S CA -0.045 58.162 58.200 0.012 0.000 1.113 99 S CB -0.848 62.353 63.200 0.001 0.000 0.827 99 S HN 0.295 nan 8.310 nan 0.000 0.495 100 M N 3.017 122.635 119.600 0.029 0.000 2.156 100 M HA 0.208 4.688 4.480 0.000 0.000 0.345 100 M C 0.764 177.072 176.300 0.012 0.000 1.398 100 M CA -0.474 54.783 55.300 -0.071 0.000 1.148 100 M CB 0.923 33.318 32.600 -0.343 0.000 1.663 100 M HN 0.333 nan 8.290 nan 0.000 0.464 101 D N 2.111 122.462 120.400 -0.080 0.000 2.269 101 D HA -0.070 4.570 4.640 0.000 0.000 0.220 101 D C -0.267 175.849 176.300 -0.308 0.000 0.962 101 D CA 1.172 55.010 54.000 -0.270 0.000 0.884 101 D CB -0.074 40.441 40.800 -0.475 0.000 1.023 101 D HN 0.414 nan 8.370 nan 0.000 0.484 102 Y N -0.872 119.382 120.300 -0.076 0.000 2.341 102 Y HA 0.447 4.997 4.550 0.000 0.000 0.337 102 Y C -0.651 175.236 175.900 -0.021 0.000 1.014 102 Y CA -1.071 57.023 58.100 -0.011 0.000 1.111 102 Y CB 1.294 39.679 38.460 -0.124 0.000 1.194 102 Y HN -0.158 nan 8.280 nan 0.000 0.462 103 W N 1.275 122.580 121.300 0.009 0.000 2.736 103 W HA 0.655 5.315 4.660 0.000 0.000 0.335 103 W C 0.376 176.932 176.519 0.062 0.000 1.059 103 W CA -1.279 56.059 57.345 -0.011 0.000 1.226 103 W CB 1.436 30.825 29.460 -0.119 0.000 1.416 103 W HN 0.695 nan 8.180 nan 0.000 0.505 104 G N 1.588 110.558 108.800 0.283 0.000 2.684 104 G HA2 0.147 4.108 3.960 0.000 0.000 0.255 104 G HA3 0.147 4.108 3.960 0.000 0.000 0.255 104 G C 0.727 175.857 174.900 0.382 0.000 1.219 104 G CA -0.334 44.921 45.100 0.258 0.000 0.901 104 G HN 0.557 nan 8.290 nan 0.000 0.548 105 Q N -0.069 119.895 119.800 0.273 0.000 2.451 105 Q HA 0.235 4.575 4.340 0.000 0.000 0.206 105 Q C 0.852 177.029 176.000 0.296 0.000 0.947 105 Q CA 0.974 56.937 55.803 0.266 0.000 0.937 105 Q CB -0.310 28.518 28.738 0.150 0.000 1.025 105 Q HN 1.816 nan 8.270 nan 0.000 0.511 106 G N 0.250 109.188 108.800 0.231 0.000 2.690 106 G HA2 -0.148 3.812 3.960 0.000 0.000 0.686 106 G HA3 -0.148 3.812 3.960 0.000 0.000 0.686 106 G C -0.925 173.939 174.900 -0.059 0.000 1.277 106 G CA -0.253 44.757 45.100 -0.151 0.000 0.799 106 G HN 0.216 nan 8.290 nan 0.000 0.613 107 T N 1.749 116.271 114.554 -0.052 0.000 2.847 107 T HA 0.620 4.970 4.350 0.000 0.000 0.291 107 T C 0.249 174.984 174.700 0.057 0.000 0.998 107 T CA -0.135 61.992 62.100 0.045 0.000 0.967 107 T CB 1.563 70.507 68.868 0.127 0.000 0.954 107 T HN 0.771 nan 8.240 nan 0.000 0.441 108 T N 3.325 117.893 114.554 0.024 0.000 2.794 108 T HA 0.434 4.785 4.350 0.000 0.000 0.296 108 T C 0.129 174.880 174.700 0.085 0.000 0.949 108 T CA -0.335 61.786 62.100 0.036 0.000 1.101 108 T CB 0.512 69.375 68.868 -0.009 0.000 0.905 108 T HN 0.310 nan 8.240 nan 0.000 0.516 109 V N 4.235 124.248 119.914 0.164 0.000 2.459 109 V HA 0.455 4.575 4.120 0.000 0.000 0.295 109 V C 0.308 176.480 176.094 0.129 0.000 1.029 109 V CA -0.730 61.663 62.300 0.153 0.000 0.874 109 V CB 1.952 33.911 31.823 0.226 0.000 0.985 109 V HN 0.918 nan 8.190 nan 0.000 0.438 110 T N 4.276 118.879 114.554 0.081 0.000 2.786 110 T HA 0.512 4.862 4.350 0.000 0.000 0.283 110 T C -0.395 174.377 174.700 0.119 0.000 0.992 110 T CA -0.349 61.809 62.100 0.095 0.000 0.954 110 T CB 1.514 70.394 68.868 0.020 0.000 0.934 110 T HN 0.335 nan 8.240 nan 0.000 0.440 111 V N 3.415 123.417 119.914 0.147 0.000 2.347 111 V HA 0.769 4.890 4.120 0.000 0.000 0.280 111 V C 0.072 176.261 176.094 0.159 0.000 1.021 111 V CA -0.322 62.055 62.300 0.129 0.000 0.847 111 V CB 1.144 33.029 31.823 0.105 0.000 0.990 111 V HN 0.935 nan 8.190 nan 0.000 0.444 112 S N 2.962 118.760 115.700 0.164 0.000 2.558 112 S HA 0.331 4.801 4.470 0.000 0.000 0.277 112 S C 0.442 175.122 174.600 0.133 0.000 1.143 112 S CA -0.287 58.019 58.200 0.177 0.000 0.865 112 S CB 2.193 65.605 63.200 0.354 0.000 1.102 112 S HN 0.545 nan 8.310 nan 0.000 0.454 113 S N 1.748 117.492 115.700 0.073 0.000 2.593 113 S HA 0.351 4.821 4.470 0.000 0.000 0.217 113 S C 0.845 175.471 174.600 0.044 0.000 0.966 113 S CA 0.341 58.571 58.200 0.050 0.000 0.914 113 S CB -0.114 63.098 63.200 0.020 0.000 0.776 113 S HN 0.948 nan 8.310 nan 0.000 0.523 114 A N 2.107 124.946 122.820 0.031 0.000 2.445 114 A HA 0.311 4.631 4.320 0.000 0.000 0.242 114 A C 0.445 178.107 177.584 0.129 0.000 1.075 114 A CA -0.170 51.854 52.037 -0.020 0.000 0.777 114 A CB 0.267 19.068 19.000 -0.332 0.000 1.013 114 A HN 0.337 nan 8.150 nan 0.000 0.493 115 K N 0.497 120.954 120.400 0.095 0.000 2.230 115 K HA 0.242 4.562 4.320 0.000 0.000 0.253 115 K C -0.064 176.698 176.600 0.269 0.000 1.008 115 K CA 0.138 56.513 56.287 0.147 0.000 0.910 115 K CB 0.304 32.858 32.500 0.090 0.000 0.994 115 K HN 0.682 nan 8.250 nan 0.000 0.495 116 T N 1.930 116.629 114.554 0.240 0.000 2.832 116 T HA 0.120 4.470 4.350 0.000 0.000 0.296 116 T C -0.289 174.566 174.700 0.258 0.000 0.968 116 T CA -0.088 62.186 62.100 0.290 0.000 1.107 116 T CB 0.594 69.578 68.868 0.194 0.000 0.916 116 T HN 0.385 nan 8.240 nan 0.000 0.517 117 T N 3.060 117.802 114.554 0.313 0.000 2.786 117 T HA 0.599 4.950 4.350 0.000 0.000 0.283 117 T C 0.239 175.039 174.700 0.167 0.000 0.992 117 T CA -0.673 61.550 62.100 0.206 0.000 0.954 117 T CB 1.274 70.239 68.868 0.162 0.000 0.934 117 T HN 0.731 nan 8.240 nan 0.000 0.440 118 A N 5.663 128.556 122.820 0.123 0.000 2.425 118 A HA 0.592 4.912 4.320 0.000 0.000 0.249 118 A C -2.036 175.528 177.584 -0.034 0.000 1.084 118 A CA -1.284 50.777 52.037 0.041 0.000 0.781 118 A CB -0.215 18.835 19.000 0.083 0.000 1.019 118 A HN 0.542 nan 8.150 nan 0.000 0.490 119 P HA 0.174 nan 4.420 nan 0.000 0.274 119 P C -0.388 176.849 177.300 -0.105 0.000 1.231 119 P CA -0.142 62.922 63.100 -0.059 0.000 0.790 119 P CB 0.880 32.476 31.700 -0.174 0.000 0.951 120 S N 0.519 116.140 115.700 -0.131 0.000 2.584 120 S HA 0.360 4.830 4.470 0.000 0.000 0.273 120 S C 0.030 174.326 174.600 -0.507 0.000 1.311 120 S CA -0.496 57.503 58.200 -0.336 0.000 1.034 120 S CB 0.565 63.544 63.200 -0.368 0.000 0.939 120 S HN 0.253 nan 8.310 nan 0.000 0.513 121 V N 3.811 123.354 119.914 -0.620 0.000 2.482 121 V HA 0.428 4.548 4.120 0.000 0.000 0.295 121 V C -1.584 174.243 176.094 -0.445 0.000 1.026 121 V CA -0.671 61.365 62.300 -0.439 0.000 0.856 121 V CB 0.773 32.453 31.823 -0.237 0.000 1.001 121 V HN 0.793 nan 8.190 nan 0.000 0.424 122 Y N 5.772 126.080 120.300 0.014 0.000 2.446 122 Y HA 0.662 5.212 4.550 0.000 0.000 0.345 122 Y C -2.357 173.567 175.900 0.041 0.000 0.984 122 Y CA -3.149 54.968 58.100 0.030 0.000 1.058 122 Y CB 2.260 40.742 38.460 0.037 0.000 1.220 122 Y HN 0.399 nan 8.280 nan 0.000 0.455 123 P HA 0.373 nan 4.420 nan 0.000 0.282 123 P C -1.118 176.276 177.300 0.156 0.000 1.249 123 P CA -0.346 62.856 63.100 0.171 0.000 0.806 123 P CB 1.601 33.395 31.700 0.157 0.000 0.984 124 L N 1.974 123.281 121.223 0.139 0.000 2.342 124 L HA 0.758 5.098 4.340 0.000 0.000 0.276 124 L C 0.020 176.906 176.870 0.026 0.000 0.997 124 L CA -0.604 54.290 54.840 0.089 0.000 0.838 124 L CB 1.654 43.773 42.059 0.100 0.000 1.224 124 L HN 0.420 nan 8.230 nan 0.000 0.416 125 A N 4.457 127.292 122.820 0.026 0.000 2.475 125 A HA 0.937 5.257 4.320 0.000 0.000 0.301 125 A C -2.666 174.941 177.584 0.039 0.000 1.059 125 A CA -1.269 50.760 52.037 -0.014 0.000 0.710 125 A CB 1.416 20.473 19.000 0.095 0.000 1.288 125 A HN 0.451 nan 8.150 nan 0.000 0.408 126 P HA 0.289 nan 4.420 nan 0.000 0.268 126 P C 0.314 177.676 177.300 0.103 0.000 1.205 126 P CA -0.018 63.123 63.100 0.068 0.000 0.771 126 P CB 0.374 32.124 31.700 0.082 0.000 0.858 127 V N 0.340 120.297 119.914 0.071 0.000 2.681 127 V HA -0.098 4.022 4.120 0.000 0.000 0.306 127 V C 0.932 177.074 176.094 0.081 0.000 1.077 127 V CA -0.524 61.816 62.300 0.067 0.000 1.224 127 V CB -1.655 30.194 31.823 0.043 0.000 0.879 127 V HN 0.932 nan 8.190 nan 0.000 0.494 128 C N 2.561 121.909 119.300 0.081 0.000 4.297 128 C HA -0.127 4.333 4.460 0.000 0.000 0.290 128 C C 1.828 176.871 174.990 0.088 0.000 1.444 128 C CA 0.904 59.964 59.018 0.070 0.000 1.982 128 C CB -2.639 25.128 27.740 0.044 0.000 1.276 128 C HN 2.803 nan 8.230 nan 0.000 0.797 129 G N 0.168 109.068 108.800 0.166 0.000 2.225 129 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 129 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 129 G C -0.332 174.673 174.900 0.175 0.000 1.024 129 G CA 0.551 45.799 45.100 0.246 0.000 0.784 129 G HN 0.749 nan 8.290 nan 0.000 0.507 130 D N 1.375 121.851 120.400 0.125 0.000 2.520 130 D HA 0.345 4.985 4.640 0.000 0.000 0.243 130 D C 1.557 177.917 176.300 0.100 0.000 1.160 130 D CA 1.265 55.317 54.000 0.086 0.000 0.877 130 D CB 0.638 41.475 40.800 0.063 0.000 1.150 130 D HN 0.554 nan 8.370 nan 0.000 0.494 131 T N -0.816 113.787 114.554 0.083 0.000 2.860 131 T HA 0.287 4.637 4.350 0.000 0.000 0.299 131 T C 0.709 175.444 174.700 0.058 0.000 1.045 131 T CA -0.789 61.360 62.100 0.083 0.000 1.071 131 T CB 1.274 70.181 68.868 0.065 0.000 0.985 131 T HN 0.259 nan 8.240 nan 0.000 0.537 132 T N 0.450 115.036 114.554 0.052 0.000 3.585 132 T HA 0.556 4.906 4.350 0.000 0.000 0.252 132 T C 0.871 175.588 174.700 0.028 0.000 1.382 132 T CA 0.605 62.725 62.100 0.034 0.000 1.584 132 T CB -1.231 67.653 68.868 0.027 0.000 0.892 132 T HN 1.593 nan 8.240 nan 0.000 0.671 133 G N 2.305 111.122 108.800 0.028 0.000 2.509 133 G HA2 -0.326 3.634 3.960 0.000 0.000 0.259 133 G HA3 -0.326 3.634 3.960 0.000 0.000 0.259 133 G C 1.165 176.080 174.900 0.026 0.000 1.169 133 G CA 0.642 45.756 45.100 0.023 0.000 0.953 133 G HN 1.518 nan 8.290 nan 0.000 0.563 134 S N -0.629 115.083 115.700 0.021 0.000 2.527 134 S HA 0.516 4.986 4.470 0.000 0.000 0.222 134 S C 1.004 175.618 174.600 0.023 0.000 0.985 134 S CA 1.552 59.764 58.200 0.020 0.000 0.921 134 S CB 0.109 63.317 63.200 0.014 0.000 0.772 134 S HN 1.292 nan 8.310 nan 0.000 0.529 135 S N -0.063 115.650 115.700 0.022 0.000 2.599 135 S HA 0.755 5.225 4.470 0.000 0.000 0.294 135 S C -1.319 173.296 174.600 0.024 0.000 1.094 135 S CA -0.604 57.606 58.200 0.017 0.000 0.931 135 S CB 2.053 65.253 63.200 -0.000 0.000 1.093 135 S HN 0.338 nan 8.310 nan 0.000 0.488 136 V N 2.037 121.958 119.914 0.012 0.000 2.760 136 V HA 0.688 4.808 4.120 0.000 0.000 0.309 136 V C -0.979 175.053 176.094 -0.102 0.000 1.077 136 V CA -0.150 62.148 62.300 -0.005 0.000 0.910 136 V CB 2.110 33.990 31.823 0.096 0.000 1.008 136 V HN 0.886 nan 8.190 nan 0.000 0.424 137 T N 8.135 122.617 114.554 -0.121 0.000 2.771 137 T HA 0.667 5.017 4.350 0.000 0.000 0.281 137 T C -0.383 174.164 174.700 -0.254 0.000 0.982 137 T CA -0.166 61.833 62.100 -0.170 0.000 0.978 137 T CB 0.912 69.731 68.868 -0.080 0.000 0.930 137 T HN 0.568 nan 8.240 nan 0.000 0.447 138 L N 1.719 122.720 121.223 -0.369 0.000 2.286 138 L HA 0.960 5.300 4.340 0.000 0.000 0.265 138 L C 0.677 177.425 176.870 -0.202 0.000 1.012 138 L CA -1.012 53.599 54.840 -0.381 0.000 0.818 138 L CB 1.997 43.687 42.059 -0.615 0.000 1.337 138 L HN 0.777 nan 8.230 nan 0.000 0.438 139 G N -1.054 107.769 108.800 0.039 0.000 2.727 139 G HA2 0.550 4.510 3.960 0.000 0.000 0.289 139 G HA3 0.550 4.510 3.960 0.000 0.000 0.289 139 G C -2.244 172.944 174.900 0.481 0.000 1.418 139 G CA -0.400 44.886 45.100 0.311 0.000 0.818 139 G HN 0.640 nan 8.290 nan 0.000 0.486 140 c N 0.288 119.139 118.600 0.418 0.000 2.551 140 c HA 0.725 5.295 4.570 0.000 0.000 0.332 140 c C -1.148 173.036 174.090 0.158 0.000 1.139 140 c CA -0.715 55.723 56.329 0.182 0.000 1.328 140 c CB 0.244 42.673 42.510 -0.135 0.000 1.903 140 c HN 0.810 nan 8.230 nan 0.000 0.459 141 L N 7.028 128.342 121.223 0.152 0.000 2.287 141 L HA 0.746 5.086 4.340 0.000 0.000 0.287 141 L C -0.735 176.197 176.870 0.102 0.000 1.022 141 L CA 0.058 55.004 54.840 0.177 0.000 0.814 141 L CB 1.583 43.799 42.059 0.262 0.000 1.217 141 L HN 0.521 nan 8.230 nan 0.000 0.420 142 V N 5.751 125.722 119.914 0.095 0.000 2.293 142 V HA 0.449 4.569 4.120 0.000 0.000 0.275 142 V C -0.110 176.093 176.094 0.183 0.000 1.021 142 V CA -0.646 61.677 62.300 0.039 0.000 0.815 142 V CB 0.952 32.760 31.823 -0.025 0.000 1.025 142 V HN 0.725 nan 8.190 nan 0.000 0.448 143 K N 3.382 123.854 120.400 0.120 0.000 2.376 143 K HA 0.635 4.955 4.320 0.000 0.000 0.257 143 K C 0.394 177.085 176.600 0.151 0.000 0.939 143 K CA 0.087 56.479 56.287 0.175 0.000 0.809 143 K CB 1.575 34.211 32.500 0.226 0.000 1.121 143 K HN 0.945 nan 8.250 nan 0.000 0.425 144 G N 4.101 112.977 108.800 0.128 0.000 2.545 144 G HA2 -0.235 3.725 3.960 0.000 0.000 0.279 144 G HA3 -0.235 3.725 3.960 0.000 0.000 0.279 144 G C -1.096 173.872 174.900 0.114 0.000 1.131 144 G CA 0.425 45.563 45.100 0.064 0.000 1.100 144 G HN 0.639 nan 8.290 nan 0.000 0.525 145 Y N -1.330 118.999 120.300 0.048 0.000 2.570 145 Y HA 0.899 5.449 4.550 0.000 0.000 0.345 145 Y C -0.725 175.334 175.900 0.265 0.000 1.014 145 Y CA -3.276 54.814 58.100 -0.016 0.000 1.063 145 Y CB 1.683 39.943 38.460 -0.333 0.000 1.272 145 Y HN 0.655 nan 8.280 nan 0.000 0.477 146 F N 3.567 123.645 119.950 0.214 0.000 2.654 146 F HA 0.636 5.163 4.527 0.000 0.000 0.314 146 F C -3.070 172.976 175.800 0.409 0.000 1.116 146 F CA -2.105 56.082 58.000 0.311 0.000 1.017 146 F CB 2.316 41.414 39.000 0.165 0.000 1.285 146 F HN 0.450 nan 8.300 nan 0.000 0.448 147 P HA 0.224 nan 4.420 nan 0.000 0.282 147 P C -0.993 176.279 177.300 -0.046 0.000 1.287 147 P CA -0.246 62.317 63.100 -0.894 0.000 0.792 147 P CB 1.056 32.250 31.700 -0.844 0.000 1.163 148 E N 0.521 120.609 120.200 -0.186 0.000 2.408 148 E HA 0.147 4.497 4.350 0.000 0.000 0.259 148 E C -1.736 174.824 176.600 -0.065 0.000 1.110 148 E CA -1.106 55.241 56.400 -0.087 0.000 0.929 148 E CB -0.349 29.164 29.700 -0.310 0.000 0.971 148 E HN 0.448 nan 8.360 nan 0.000 0.438 149 P HA 0.200 nan 4.420 nan 0.000 0.286 149 P C -0.916 176.398 177.300 0.024 0.000 1.292 149 P CA -0.534 62.566 63.100 0.001 0.000 0.842 149 P CB 1.063 32.743 31.700 -0.034 0.000 1.207 150 V N -3.489 116.377 119.914 -0.080 0.000 2.919 150 V HA 0.743 4.863 4.120 0.000 0.000 0.316 150 V C -0.326 175.694 176.094 -0.123 0.000 1.077 150 V CA -0.556 61.637 62.300 -0.179 0.000 0.977 150 V CB 1.337 32.863 31.823 -0.495 0.000 1.039 150 V HN 0.497 nan 8.190 nan 0.000 0.441 151 T N 4.456 118.939 114.554 -0.119 0.000 2.779 151 T HA 0.646 4.996 4.350 0.000 0.000 0.280 151 T C -0.622 173.998 174.700 -0.134 0.000 0.987 151 T CA -0.145 61.895 62.100 -0.100 0.000 0.966 151 T CB 1.145 69.968 68.868 -0.076 0.000 0.933 151 T HN 0.833 nan 8.240 nan 0.000 0.442 152 L N 4.182 125.324 121.223 -0.134 0.000 2.362 152 L HA 0.773 5.113 4.340 0.000 0.000 0.275 152 L C -0.084 176.671 176.870 -0.192 0.000 0.998 152 L CA -0.297 54.423 54.840 -0.201 0.000 0.820 152 L CB 1.561 43.491 42.059 -0.214 0.000 1.270 152 L HN 0.830 nan 8.230 nan 0.000 0.415 153 T N -0.607 113.792 114.554 -0.258 0.000 2.916 153 T HA 0.574 4.924 4.350 0.000 0.000 0.292 153 T C -1.315 173.187 174.700 -0.330 0.000 1.064 153 T CA -0.627 61.367 62.100 -0.175 0.000 1.011 153 T CB 1.270 70.095 68.868 -0.071 0.000 1.152 153 T HN 0.539 nan 8.240 nan 0.000 0.510 154 W N 1.054 122.340 121.300 -0.022 0.000 2.532 154 W HA 0.510 5.170 4.660 0.000 0.000 0.321 154 W C 0.035 176.549 176.519 -0.009 0.000 1.037 154 W CA -0.447 56.887 57.345 -0.018 0.000 1.220 154 W CB 0.979 30.422 29.460 -0.028 0.000 1.361 154 W HN 0.807 nan 8.180 nan 0.000 0.468 155 N N 1.948 120.775 118.700 0.211 0.000 2.710 155 N HA -0.260 4.480 4.740 0.000 0.000 0.249 155 N C 0.266 175.822 175.510 0.077 0.000 1.059 155 N CA 1.791 54.918 53.050 0.129 0.000 0.720 155 N CB -1.655 36.915 38.487 0.139 0.000 0.983 155 N HN 0.522 nan 8.380 nan 0.000 0.544 156 S N -3.586 112.140 115.700 0.043 0.000 3.361 156 S HA -0.130 4.340 4.470 0.000 0.000 0.288 156 S C 1.256 175.870 174.600 0.025 0.000 1.269 156 S CA 1.617 59.826 58.200 0.016 0.000 0.976 156 S CB -1.521 61.688 63.200 0.014 0.000 1.162 156 S HN 1.708 nan 8.310 nan 0.000 0.643 157 G N -0.189 108.640 108.800 0.050 0.000 2.176 157 G HA2 -0.296 3.664 3.960 0.000 0.000 0.232 157 G HA3 -0.296 3.664 3.960 0.000 0.000 0.232 157 G C 0.831 175.763 174.900 0.054 0.000 0.986 157 G CA 0.902 46.033 45.100 0.051 0.000 0.643 157 G HN 1.672 nan 8.290 nan 0.000 0.522 158 S N -1.103 114.632 115.700 0.059 0.000 2.489 158 S HA 0.403 4.873 4.470 0.000 0.000 0.228 158 S C 0.879 175.511 174.600 0.052 0.000 0.995 158 S CA 0.982 59.211 58.200 0.048 0.000 0.934 158 S CB 0.303 63.529 63.200 0.044 0.000 0.771 158 S HN 0.913 nan 8.310 nan 0.000 0.522 159 L N 2.879 124.152 121.223 0.083 0.000 2.283 159 L HA 0.555 4.895 4.340 0.000 0.000 0.281 159 L C 0.668 177.579 176.870 0.068 0.000 1.033 159 L CA -0.116 54.764 54.840 0.066 0.000 0.848 159 L CB 1.097 43.212 42.059 0.094 0.000 1.226 159 L HN 0.320 nan 8.230 nan 0.000 0.429 160 S N 0.113 115.823 115.700 0.016 0.000 2.670 160 S HA 0.264 4.734 4.470 0.000 0.000 0.241 160 S C 0.779 175.352 174.600 -0.045 0.000 1.077 160 S CA -0.202 58.002 58.200 0.007 0.000 0.899 160 S CB 0.057 63.262 63.200 0.007 0.000 0.835 160 S HN 0.444 nan 8.310 nan 0.000 0.481 161 S N 1.243 116.907 115.700 -0.061 0.000 2.580 161 S HA 0.539 5.009 4.470 0.000 0.000 0.274 161 S C 1.104 175.618 174.600 -0.143 0.000 1.329 161 S CA 0.353 58.498 58.200 -0.091 0.000 1.036 161 S CB 0.617 63.777 63.200 -0.067 0.000 0.919 161 S HN 1.276 nan 8.310 nan 0.000 0.515 162 G N 1.036 109.727 108.800 -0.182 0.000 2.198 162 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 162 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 162 G C -0.097 174.606 174.900 -0.327 0.000 1.025 162 G CA 0.137 45.097 45.100 -0.234 0.000 0.769 162 G HN 0.641 nan 8.290 nan 0.000 0.507 163 V N 1.372 121.071 119.914 -0.358 0.000 2.547 163 V HA 0.624 4.744 4.120 0.000 0.000 0.299 163 V C -0.015 175.796 176.094 -0.472 0.000 1.040 163 V CA -0.937 61.176 62.300 -0.311 0.000 0.913 163 V CB 1.793 33.552 31.823 -0.106 0.000 0.992 163 V HN 0.376 nan 8.190 nan 0.000 0.449 164 H N 1.882 120.880 119.070 -0.121 0.000 2.906 164 H HA 0.388 4.944 4.556 0.000 0.000 0.324 164 H C -0.636 174.439 175.328 -0.421 0.000 0.973 164 H CA -0.391 55.461 56.048 -0.328 0.000 1.321 164 H CB 1.975 31.469 29.762 -0.447 0.000 1.535 164 H HN 0.545 nan 8.280 nan 0.000 0.518 165 T N 4.906 119.317 114.554 -0.238 0.000 2.749 165 T HA 0.296 4.646 4.350 0.000 0.000 0.287 165 T C 0.225 174.773 174.700 -0.252 0.000 0.970 165 T CA -0.495 61.528 62.100 -0.128 0.000 0.980 165 T CB 0.095 68.973 68.868 0.017 0.000 0.924 165 T HN 0.173 nan 8.240 nan 0.000 0.456 166 F N 3.935 123.961 119.950 0.127 0.000 2.396 166 F HA 0.380 4.907 4.527 0.000 0.000 0.343 166 F C -1.698 174.161 175.800 0.098 0.000 1.104 166 F CA -2.513 55.548 58.000 0.102 0.000 1.161 166 F CB 0.092 39.148 39.000 0.092 0.000 1.146 166 F HN 0.336 nan 8.300 nan 0.000 0.522 167 P HA 0.073 nan 4.420 nan 0.000 0.266 167 P C -0.727 176.696 177.300 0.204 0.000 1.193 167 P CA -0.179 63.023 63.100 0.171 0.000 0.770 167 P CB 0.434 32.218 31.700 0.139 0.000 0.836 168 A N 2.550 125.484 122.820 0.191 0.000 2.445 168 A HA 0.437 4.757 4.320 0.000 0.000 0.242 168 A C 0.326 178.057 177.584 0.245 0.000 1.075 168 A CA -0.085 52.096 52.037 0.240 0.000 0.777 168 A CB -0.232 18.902 19.000 0.224 0.000 1.013 168 A HN 0.471 nan 8.150 nan 0.000 0.493 169 V N 0.214 120.258 119.914 0.217 0.000 3.113 169 V HA 0.716 4.836 4.120 0.000 0.000 0.316 169 V C -0.282 175.853 176.094 0.068 0.000 1.125 169 V CA -1.076 61.312 62.300 0.145 0.000 1.026 169 V CB 1.594 33.466 31.823 0.081 0.000 1.080 169 V HN 0.693 nan 8.190 nan 0.000 0.444 170 L N 2.608 123.809 121.223 -0.037 0.000 2.259 170 L HA 0.532 4.872 4.340 0.000 0.000 0.288 170 L C 0.011 176.807 176.870 -0.124 0.000 1.051 170 L CA 0.191 54.914 54.840 -0.195 0.000 0.824 170 L CB 0.906 42.826 42.059 -0.231 0.000 1.206 170 L HN 0.851 nan 8.230 nan 0.000 0.429 171 Q N 2.354 122.079 119.800 -0.125 0.000 2.333 171 Q HA 0.265 4.605 4.340 0.000 0.000 0.268 171 Q C 0.037 175.982 176.000 -0.092 0.000 1.007 171 Q CA -0.460 55.298 55.803 -0.076 0.000 0.810 171 Q CB 1.510 30.229 28.738 -0.031 0.000 1.264 171 Q HN 0.635 nan 8.270 nan 0.000 0.452 172 S N 4.158 119.811 115.700 -0.078 0.000 3.614 172 S HA -0.179 4.291 4.470 0.000 0.000 0.360 172 S C -0.414 174.116 174.600 -0.117 0.000 1.023 172 S CA 1.048 59.201 58.200 -0.077 0.000 1.114 172 S CB -1.189 61.981 63.200 -0.049 0.000 0.907 172 S HN 1.029 nan 8.310 nan 0.000 0.470 173 D N -1.869 118.436 120.400 -0.158 0.000 3.079 173 D HA -0.191 4.449 4.640 0.000 0.000 0.214 173 D C -0.022 176.095 176.300 -0.305 0.000 1.145 173 D CA 1.685 55.551 54.000 -0.223 0.000 0.958 173 D CB -1.241 39.444 40.800 -0.192 0.000 1.117 173 D HN 0.634 nan 8.370 nan 0.000 0.416 174 L N -1.125 119.928 121.223 -0.284 0.000 2.283 174 L HA 0.517 4.857 4.340 0.000 0.000 0.259 174 L C -0.034 176.578 176.870 -0.430 0.000 1.027 174 L CA -1.228 53.431 54.840 -0.303 0.000 0.828 174 L CB 1.073 43.054 42.059 -0.129 0.000 1.380 174 L HN -0.243 nan 8.230 nan 0.000 0.425 175 Y N -0.318 119.769 120.300 -0.354 0.000 2.299 175 Y HA 0.397 4.947 4.550 0.000 0.000 0.326 175 Y C 0.249 175.870 175.900 -0.465 0.000 1.164 175 Y CA -0.196 57.586 58.100 -0.530 0.000 1.234 175 Y CB 1.484 39.356 38.460 -0.980 0.000 1.219 175 Y HN 0.324 nan 8.280 nan 0.000 0.497 176 T N 5.361 119.925 114.554 0.017 0.000 2.848 176 T HA 0.634 4.984 4.350 0.000 0.000 0.285 176 T C -1.107 173.741 174.700 0.246 0.000 0.995 176 T CA -0.694 61.501 62.100 0.158 0.000 0.970 176 T CB 0.796 69.728 68.868 0.106 0.000 0.976 176 T HN 0.471 nan 8.240 nan 0.000 0.441 177 L N 0.733 122.154 121.223 0.330 0.000 2.277 177 L HA 1.051 5.391 4.340 0.000 0.000 0.254 177 L C -0.372 176.640 176.870 0.237 0.000 1.044 177 L CA -0.923 54.084 54.840 0.278 0.000 0.842 177 L CB 1.705 43.942 42.059 0.296 0.000 1.422 177 L HN 0.631 nan 8.230 nan 0.000 0.422 178 S N -0.664 115.204 115.700 0.281 0.000 2.595 178 S HA 0.888 5.358 4.470 0.000 0.000 0.281 178 S C -0.752 174.115 174.600 0.444 0.000 1.117 178 S CA -0.354 58.025 58.200 0.299 0.000 0.873 178 S CB 1.382 64.715 63.200 0.220 0.000 1.108 178 S HN 1.156 nan 8.310 nan 0.000 0.477 179 S N 0.708 116.661 115.700 0.422 0.000 2.541 179 S HA 0.790 5.260 4.470 0.000 0.000 0.280 179 S C -0.766 174.173 174.600 0.564 0.000 1.112 179 S CA -0.377 58.119 58.200 0.492 0.000 0.925 179 S CB 1.411 64.870 63.200 0.432 0.000 1.067 179 S HN 1.474 nan 8.310 nan 0.000 0.479 180 S N 2.401 118.364 115.700 0.439 0.000 2.537 180 S HA 0.837 5.308 4.470 0.000 0.000 0.301 180 S C -0.821 173.692 174.600 -0.143 0.000 1.092 180 S CA -0.695 57.624 58.200 0.199 0.000 1.048 180 S CB 1.511 64.873 63.200 0.270 0.000 1.053 180 S HN 1.030 nan 8.310 nan 0.000 0.501 181 V N 1.924 121.522 119.914 -0.526 0.000 2.709 181 V HA 0.731 4.851 4.120 0.000 0.000 0.308 181 V C -0.994 174.826 176.094 -0.457 0.000 1.062 181 V CA -0.140 61.724 62.300 -0.726 0.000 0.901 181 V CB 2.255 33.170 31.823 -1.514 0.000 1.003 181 V HN 1.139 nan 8.190 nan 0.000 0.425 182 T N 6.197 120.565 114.554 -0.310 0.000 2.792 182 T HA 0.703 5.053 4.350 0.000 0.000 0.280 182 T C -0.466 174.132 174.700 -0.170 0.000 0.990 182 T CA -0.273 61.707 62.100 -0.199 0.000 0.960 182 T CB 1.343 70.147 68.868 -0.106 0.000 0.939 182 T HN 1.082 nan 8.240 nan 0.000 0.439 183 V N 0.404 120.238 119.914 -0.132 0.000 3.158 183 V HA 0.879 4.999 4.120 0.000 0.000 0.311 183 V C 0.248 176.332 176.094 -0.017 0.000 1.181 183 V CA -1.300 60.958 62.300 -0.071 0.000 1.054 183 V CB 1.374 33.164 31.823 -0.056 0.000 1.085 183 V HN 0.889 nan 8.190 nan 0.000 0.446 184 T N -1.116 113.443 114.554 0.008 0.000 2.918 184 T HA 0.231 4.581 4.350 0.000 0.000 0.302 184 T C 1.158 175.896 174.700 0.062 0.000 1.045 184 T CA 0.523 62.639 62.100 0.027 0.000 1.114 184 T CB 0.964 69.845 68.868 0.022 0.000 0.965 184 T HN 0.841 nan 8.240 nan 0.000 0.540 185 S N 1.532 117.270 115.700 0.064 0.000 2.402 185 S HA -0.158 4.312 4.470 0.000 0.000 0.233 185 S C 2.239 176.887 174.600 0.080 0.000 1.030 185 S CA 1.609 59.863 58.200 0.090 0.000 1.003 185 S CB -0.657 62.580 63.200 0.062 0.000 0.813 185 S HN 0.976 nan 8.310 nan 0.000 0.477 186 S N 0.006 115.738 115.700 0.053 0.000 2.561 186 S HA 0.023 4.493 4.470 0.000 0.000 0.225 186 S C 1.535 176.162 174.600 0.045 0.000 0.977 186 S CA 0.787 59.008 58.200 0.035 0.000 0.926 186 S CB -0.362 62.851 63.200 0.022 0.000 0.769 186 S HN 0.419 nan 8.310 nan 0.000 0.533 187 T N 0.155 114.756 114.554 0.080 0.000 2.894 187 T HA 0.124 4.474 4.350 0.000 0.000 0.258 187 T C -0.125 174.676 174.700 0.168 0.000 1.043 187 T CA 0.561 62.722 62.100 0.103 0.000 1.141 187 T CB -0.094 68.834 68.868 0.100 0.000 0.873 187 T HN 0.686 nan 8.240 nan 0.000 0.449 188 W N 2.780 124.076 121.300 -0.008 0.000 2.785 188 W HA 0.442 5.102 4.660 0.000 0.000 0.333 188 W C -2.380 174.140 176.519 0.002 0.000 1.062 188 W CA -2.240 55.104 57.345 -0.001 0.000 1.233 188 W CB 1.662 31.117 29.460 -0.008 0.000 1.413 188 W HN -0.188 nan 8.180 nan 0.000 0.489 189 P HA -0.051 nan 4.420 nan 0.000 0.253 189 P C 1.193 178.212 177.300 -0.469 0.000 1.260 189 P CA 0.983 63.333 63.100 -1.250 0.000 0.800 189 P CB 0.144 31.025 31.700 -1.365 0.000 1.162 190 S N -1.015 114.545 115.700 -0.233 0.000 2.399 190 S HA -0.139 4.331 4.470 0.000 0.000 0.231 190 S C 0.977 175.545 174.600 -0.053 0.000 1.022 190 S CA 0.608 58.739 58.200 -0.115 0.000 0.983 190 S CB -0.697 62.465 63.200 -0.062 0.000 0.803 190 S HN 0.294 nan 8.310 nan 0.000 0.480 191 Q N 0.639 120.437 119.800 -0.003 0.000 2.351 191 Q HA 0.567 4.907 4.340 0.000 0.000 0.273 191 Q C -0.984 175.093 176.000 0.128 0.000 1.077 191 Q CA -0.607 55.230 55.803 0.057 0.000 0.843 191 Q CB 1.812 30.596 28.738 0.076 0.000 1.367 191 Q HN 0.213 nan 8.270 nan 0.000 0.449 192 S N 1.424 117.200 115.700 0.127 0.000 2.510 192 S HA 0.356 4.826 4.470 0.000 0.000 0.279 192 S C -0.495 174.245 174.600 0.232 0.000 1.284 192 S CA -0.306 57.997 58.200 0.172 0.000 1.059 192 S CB -0.022 63.247 63.200 0.115 0.000 0.901 192 S HN 0.382 nan 8.310 nan 0.000 0.491 193 I N 4.430 125.193 120.570 0.323 0.000 2.466 193 I HA 0.335 4.505 4.170 0.000 0.000 0.289 193 I C -0.432 175.865 176.117 0.300 0.000 1.026 193 I CA -0.492 60.982 61.300 0.290 0.000 1.078 193 I CB 2.339 40.458 38.000 0.197 0.000 1.249 193 I HN 0.466 nan 8.210 nan 0.000 0.429 194 T N 4.415 119.143 114.554 0.291 0.000 2.921 194 T HA 0.298 4.648 4.350 0.000 0.000 0.297 194 T C -0.442 174.302 174.700 0.073 0.000 1.013 194 T CA -0.489 61.716 62.100 0.175 0.000 0.990 194 T CB 1.315 70.242 68.868 0.097 0.000 1.023 194 T HN 0.744 nan 8.240 nan 0.000 0.447 195 c N 3.132 121.607 118.600 -0.209 0.000 2.388 195 c HA 0.754 5.324 4.570 0.000 0.000 0.362 195 c C -0.024 173.829 174.090 -0.395 0.000 1.266 195 c CA -1.132 54.764 56.329 -0.722 0.000 2.028 195 c CB -1.056 40.671 42.510 -1.306 0.000 2.440 195 c HN 0.892 nan 8.230 nan 0.000 0.547 196 N N 1.722 120.197 118.700 -0.374 0.000 2.417 196 N HA 0.613 5.354 4.740 0.000 0.000 0.274 196 N C -1.206 174.160 175.510 -0.240 0.000 0.987 196 N CA -0.546 52.368 53.050 -0.227 0.000 0.912 196 N CB 1.871 40.271 38.487 -0.146 0.000 1.177 196 N HN 0.634 nan 8.380 nan 0.000 0.490 197 V N 1.091 120.887 119.914 -0.196 0.000 2.444 197 V HA 0.774 4.894 4.120 0.000 0.000 0.294 197 V C -0.355 175.657 176.094 -0.137 0.000 1.022 197 V CA -0.844 61.342 62.300 -0.191 0.000 0.850 197 V CB 1.197 32.894 31.823 -0.211 0.000 0.992 197 V HN 0.809 nan 8.190 nan 0.000 0.426 198 A N 3.276 126.024 122.820 -0.121 0.000 2.318 198 A HA 0.669 4.989 4.320 0.000 0.000 0.324 198 A C -0.548 177.008 177.584 -0.046 0.000 1.170 198 A CA -0.481 51.510 52.037 -0.076 0.000 0.810 198 A CB 0.624 19.581 19.000 -0.071 0.000 1.198 198 A HN 0.971 nan 8.150 nan 0.000 0.484 199 H N 5.605 124.592 119.070 -0.138 0.000 2.736 199 H HA 0.263 4.819 4.556 0.000 0.000 0.271 199 H C -2.021 173.260 175.328 -0.078 0.000 1.184 199 H CA -1.996 53.972 56.048 -0.133 0.000 1.378 199 H CB 1.612 31.296 29.762 -0.130 0.000 1.428 199 H HN 0.470 nan 8.280 nan 0.000 0.500 200 P HA -0.148 nan 4.420 nan 0.000 0.218 200 P C 1.380 178.504 177.300 -0.293 0.000 1.148 200 P CA 1.256 64.222 63.100 -0.222 0.000 0.822 200 P CB 0.225 31.829 31.700 -0.160 0.000 0.784 201 A N 0.787 123.291 122.820 -0.527 0.000 1.978 201 A HA -0.154 4.166 4.320 0.000 0.000 0.220 201 A C 2.165 179.612 177.584 -0.229 0.000 1.170 201 A CA 2.364 54.164 52.037 -0.394 0.000 0.636 201 A CB -1.306 17.425 19.000 -0.449 0.000 0.810 201 A HN 0.422 nan 8.150 nan 0.000 0.448 202 S N -2.115 113.452 115.700 -0.222 0.000 2.554 202 S HA 0.295 4.765 4.470 0.000 0.000 0.226 202 S C 0.511 175.113 174.600 0.003 0.000 0.980 202 S CA 0.631 58.844 58.200 0.022 0.000 0.939 202 S CB -0.211 63.131 63.200 0.237 0.000 0.832 202 S HN 0.778 nan 8.310 nan 0.000 0.486 203 S N 1.691 117.358 115.700 -0.054 0.000 3.614 203 S HA -0.145 4.325 4.470 0.000 0.000 0.360 203 S C 0.379 174.972 174.600 -0.011 0.000 1.023 203 S CA 0.996 59.174 58.200 -0.037 0.000 1.114 203 S CB -2.635 60.551 63.200 -0.025 0.000 0.907 203 S HN 1.084 nan 8.310 nan 0.000 0.470 204 T N -1.332 113.225 114.554 0.006 0.000 2.895 204 T HA 0.733 5.083 4.350 0.000 0.000 0.283 204 T C -0.684 174.009 174.700 -0.011 0.000 1.014 204 T CA -0.891 61.216 62.100 0.012 0.000 1.037 204 T CB 2.028 70.918 68.868 0.037 0.000 1.006 204 T HN 0.252 nan 8.240 nan 0.000 0.468 205 K N 1.891 122.276 120.400 -0.024 0.000 2.601 205 K HA 0.592 4.912 4.320 0.000 0.000 0.249 205 K C -1.558 175.013 176.600 -0.047 0.000 0.966 205 K CA -0.774 55.487 56.287 -0.042 0.000 0.827 205 K CB 2.524 35.001 32.500 -0.039 0.000 1.178 205 K HN 0.473 nan 8.250 nan 0.000 0.437 206 V N 2.535 122.408 119.914 -0.068 0.000 2.555 206 V HA 0.322 4.442 4.120 0.000 0.000 0.302 206 V C -0.768 175.276 176.094 -0.084 0.000 1.038 206 V CA -0.880 61.377 62.300 -0.072 0.000 0.887 206 V CB 1.931 33.699 31.823 -0.093 0.000 0.991 206 V HN 0.674 nan 8.190 nan 0.000 0.434 207 D N 3.544 123.908 120.400 -0.060 0.000 2.256 207 D HA 0.474 5.114 4.640 0.000 0.000 0.240 207 D C -0.411 175.865 176.300 -0.041 0.000 1.062 207 D CA -0.542 53.424 54.000 -0.056 0.000 0.832 207 D CB 2.201 42.985 40.800 -0.027 0.000 1.135 207 D HN 0.360 nan 8.370 nan 0.000 0.484 208 K N 1.906 122.275 120.400 -0.052 0.000 2.507 208 K HA 0.198 4.518 4.320 0.000 0.000 0.253 208 K C -0.638 175.987 176.600 0.040 0.000 0.969 208 K CA -0.691 55.591 56.287 -0.009 0.000 0.908 208 K CB 0.893 33.377 32.500 -0.027 0.000 1.127 208 K HN 0.116 nan 8.250 nan 0.000 0.437 209 K N 5.122 125.569 120.400 0.078 0.000 2.368 209 K HA 0.178 4.498 4.320 0.000 0.000 0.282 209 K C -0.273 176.436 176.600 0.183 0.000 1.035 209 K CA -0.470 55.899 56.287 0.136 0.000 0.973 209 K CB 0.462 33.037 32.500 0.125 0.000 0.957 209 K HN 0.527 nan 8.250 nan 0.000 0.474 210 I N 5.064 125.788 120.570 0.255 0.000 2.337 210 I HA 0.139 4.309 4.170 0.000 0.000 0.291 210 I C 0.272 176.669 176.117 0.466 0.000 1.046 210 I CA 0.052 61.525 61.300 0.288 0.000 1.324 210 I CB 0.678 38.782 38.000 0.173 0.000 1.409 210 I HN 0.625 nan 8.210 nan 0.000 0.494 211 E N 7.976 128.400 120.200 0.373 0.000 2.207 211 E HA 0.488 4.838 4.350 0.000 0.000 0.270 211 E C -2.380 174.444 176.600 0.373 0.000 0.927 211 E CA -1.775 54.824 56.400 0.332 0.000 0.799 211 E CB 1.910 31.715 29.700 0.176 0.000 1.172 211 E HN 0.281 nan 8.360 nan 0.000 0.404 212 P HA 0.297 nan 4.420 nan 0.000 0.281 212 P C -0.732 176.641 177.300 0.122 0.000 1.252 212 P CA -0.238 62.986 63.100 0.207 0.000 0.778 212 P CB 0.872 32.554 31.700 -0.031 0.000 0.895 213 R N 1.430 122.006 120.500 0.127 0.000 2.621 213 R HA 0.702 5.042 4.340 0.000 0.000 0.284 213 R C 0.249 176.588 176.300 0.065 0.000 0.998 213 R CA -0.720 55.429 56.100 0.082 0.000 0.895 213 R CB 2.575 32.925 30.300 0.083 0.000 1.195 213 R HN 0.585 nan 8.270 nan 0.000 0.450 214 G N -0.043 108.783 108.800 0.044 0.000 2.938 214 G HA2 0.821 4.781 3.960 0.000 0.000 0.258 214 G HA3 0.821 4.781 3.960 0.000 0.000 0.258 214 G C -0.405 174.512 174.900 0.027 0.000 1.356 214 G CA -0.457 44.664 45.100 0.035 0.000 1.052 214 G HN 0.802 nan 8.290 nan 0.000 0.550 215 G N 0.000 108.813 108.800 0.021 0.000 5.446 215 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 215 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 215 G CA 0.000 45.110 45.100 0.016 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925