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 3cfk_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGE DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.577 176.600 -0.039 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 V N 1.496 121.336 119.914 -0.124 0.000 2.715 2 V HA 0.208 4.327 4.120 -0.001 0.000 0.299 2 V C -0.180 175.889 176.094 -0.042 0.000 1.054 2 V CA 0.394 62.599 62.300 -0.158 0.000 1.077 2 V CB 0.626 32.029 31.823 -0.700 0.000 0.972 2 V HN 0.470 nan 8.190 nan 0.000 0.484 3 K N 4.854 125.275 120.400 0.036 0.000 2.427 3 K HA 0.667 4.986 4.320 -0.001 0.000 0.252 3 K C -1.392 175.252 176.600 0.074 0.000 0.931 3 K CA -0.583 55.730 56.287 0.043 0.000 0.793 3 K CB 2.216 34.724 32.500 0.013 0.000 1.211 3 K HN 0.462 nan 8.250 nan 0.000 0.426 4 L N 4.700 125.968 121.223 0.075 0.000 2.462 4 L HA 0.361 4.700 4.340 -0.001 0.000 0.255 4 L C -0.974 175.925 176.870 0.049 0.000 1.076 4 L CA -0.520 54.358 54.840 0.064 0.000 0.920 4 L CB 0.697 42.804 42.059 0.079 0.000 1.214 4 L HN 0.433 nan 8.230 nan 0.000 0.472 5 L N 2.501 123.736 121.223 0.021 0.000 2.295 5 L HA 0.311 4.650 4.340 -0.001 0.000 0.288 5 L C 0.232 177.126 176.870 0.040 0.000 1.079 5 L CA -0.357 54.502 54.840 0.031 0.000 0.830 5 L CB 0.964 43.030 42.059 0.011 0.000 1.200 5 L HN 0.508 nan 8.230 nan 0.000 0.438 6 E N 2.136 122.383 120.200 0.079 0.000 2.349 6 E HA 0.478 4.827 4.350 -0.001 0.000 0.265 6 E C -0.234 176.425 176.600 0.098 0.000 1.064 6 E CA -0.123 56.352 56.400 0.124 0.000 0.886 6 E CB 1.511 31.325 29.700 0.190 0.000 1.036 6 E HN 0.657 nan 8.360 nan 0.000 0.413 7 S N -0.389 115.376 115.700 0.109 0.000 2.643 7 S HA 0.714 5.184 4.470 -0.001 0.000 0.270 7 S C 0.483 175.117 174.600 0.058 0.000 1.166 7 S CA -0.433 57.806 58.200 0.066 0.000 0.815 7 S CB 1.468 64.695 63.200 0.045 0.000 1.139 7 S HN 0.947 nan 8.310 nan 0.000 0.472 8 G N -0.697 108.115 108.800 0.020 0.000 2.179 8 G HA2 0.093 4.053 3.960 -0.001 0.000 0.220 8 G HA3 0.093 4.053 3.960 -0.001 0.000 0.220 8 G C 0.656 175.531 174.900 -0.041 0.000 0.990 8 G CA 0.185 45.281 45.100 -0.007 0.000 0.646 8 G HN 1.506 nan 8.290 nan 0.000 0.517 9 G N -0.704 108.075 108.800 -0.035 0.000 2.588 9 G HA2 0.831 4.791 3.960 -0.001 0.000 0.278 9 G HA3 0.831 4.791 3.960 -0.001 0.000 0.278 9 G C 0.728 175.598 174.900 -0.050 0.000 1.307 9 G CA 0.986 46.055 45.100 -0.052 0.000 1.016 9 G HN 1.845 nan 8.290 nan 0.000 0.503 10 G N -1.821 106.948 108.800 -0.052 0.000 2.278 10 G HA2 0.266 4.225 3.960 -0.001 0.000 0.265 10 G HA3 0.266 4.225 3.960 -0.001 0.000 0.265 10 G C -1.222 173.648 174.900 -0.049 0.000 1.329 10 G CA -0.471 44.593 45.100 -0.060 0.000 1.017 10 G HN 0.980 nan 8.290 nan 0.000 0.472 11 L N 1.247 122.446 121.223 -0.039 0.000 2.331 11 L HA 0.683 5.022 4.340 -0.001 0.000 0.278 11 L C 0.743 177.617 176.870 0.007 0.000 1.106 11 L CA 0.745 55.582 54.840 -0.005 0.000 0.824 11 L CB 0.874 42.951 42.059 0.030 0.000 1.142 11 L HN 1.404 nan 8.230 nan 0.000 0.443 12 A N 4.611 127.443 122.820 0.019 0.000 2.454 12 A HA 0.618 4.937 4.320 -0.001 0.000 0.302 12 A C -0.982 176.623 177.584 0.035 0.000 1.079 12 A CA -0.659 51.386 52.037 0.013 0.000 0.731 12 A CB 1.256 20.249 19.000 -0.012 0.000 1.299 12 A HN 0.671 nan 8.150 nan 0.000 0.413 13 Q N 0.980 120.795 119.800 0.024 0.000 2.259 13 Q HA 0.369 4.709 4.340 -0.001 0.000 0.246 13 Q C -2.325 173.686 176.000 0.019 0.000 0.920 13 Q CA -1.691 54.130 55.803 0.030 0.000 0.895 13 Q CB 0.802 29.552 28.738 0.021 0.000 1.220 13 Q HN 0.428 nan 8.270 nan 0.000 0.439 14 P HA -0.055 nan 4.420 nan 0.000 0.265 14 P C 0.405 177.704 177.300 -0.001 0.000 1.193 14 P CA 1.044 64.153 63.100 0.014 0.000 0.765 14 P CB 0.504 32.215 31.700 0.019 0.000 0.823 15 G N 1.720 110.512 108.800 -0.013 0.000 2.320 15 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.242 15 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.242 15 G C 0.689 175.570 174.900 -0.033 0.000 1.033 15 G CA -0.034 45.052 45.100 -0.024 0.000 0.620 15 G HN 0.895 nan 8.290 nan 0.000 0.517 16 G N 0.119 108.903 108.800 -0.027 0.000 2.616 16 G HA2 0.638 4.597 3.960 -0.001 0.000 0.268 16 G HA3 0.638 4.597 3.960 -0.001 0.000 0.268 16 G C 0.441 175.311 174.900 -0.050 0.000 1.213 16 G CA 1.155 46.235 45.100 -0.034 0.000 0.926 16 G HN 1.699 nan 8.290 nan 0.000 0.523 17 S N -1.608 114.059 115.700 -0.055 0.000 2.689 17 S HA 0.818 5.288 4.470 -0.001 0.000 0.306 17 S C -1.062 173.494 174.600 -0.073 0.000 1.104 17 S CA -0.776 57.381 58.200 -0.072 0.000 0.973 17 S CB 2.039 65.195 63.200 -0.073 0.000 1.121 17 S HN 0.849 nan 8.310 nan 0.000 0.523 18 L N 0.401 121.569 121.223 -0.092 0.000 2.545 18 L HA 0.596 4.936 4.340 -0.001 0.000 0.258 18 L C -1.412 175.386 176.870 -0.120 0.000 0.942 18 L CA -0.307 54.471 54.840 -0.103 0.000 0.855 18 L CB 2.238 44.224 42.059 -0.122 0.000 1.374 18 L HN 0.985 nan 8.230 nan 0.000 0.411 19 K N 4.728 125.067 120.400 -0.101 0.000 2.483 19 K HA 0.659 4.979 4.320 -0.001 0.000 0.256 19 K C -1.541 175.016 176.600 -0.072 0.000 0.961 19 K CA -0.503 55.731 56.287 -0.088 0.000 0.873 19 K CB 0.822 33.285 32.500 -0.061 0.000 1.107 19 K HN 0.649 nan 8.250 nan 0.000 0.432 20 L N 2.778 123.918 121.223 -0.139 0.000 2.379 20 L HA 0.460 4.800 4.340 -0.001 0.000 0.269 20 L C 0.214 177.148 176.870 0.107 0.000 1.084 20 L CA -0.573 54.207 54.840 -0.099 0.000 0.802 20 L CB 1.601 43.454 42.059 -0.344 0.000 1.175 20 L HN 0.774 nan 8.230 nan 0.000 0.448 21 S N 0.603 116.445 115.700 0.237 0.000 2.618 21 S HA 0.680 5.149 4.470 -0.001 0.000 0.277 21 S C -1.155 173.590 174.600 0.242 0.000 1.138 21 S CA -0.831 57.550 58.200 0.303 0.000 0.844 21 S CB 2.084 65.484 63.200 0.334 0.000 1.127 21 S HN 0.755 nan 8.310 nan 0.000 0.474 22 c N 1.674 120.305 118.600 0.052 0.000 2.716 22 c HA 0.823 5.393 4.570 -0.001 0.000 0.366 22 c C -0.305 173.689 174.090 -0.160 0.000 1.073 22 c CA 0.253 56.570 56.329 -0.020 0.000 1.260 22 c CB 0.101 42.558 42.510 -0.089 0.000 1.755 22 c HN 1.370 nan 8.230 nan 0.000 0.475 23 A N 4.240 126.981 122.820 -0.131 0.000 2.317 23 A HA 0.923 5.242 4.320 -0.001 0.000 0.327 23 A C -0.086 177.382 177.584 -0.193 0.000 1.178 23 A CA 0.131 52.044 52.037 -0.206 0.000 0.817 23 A CB 1.063 19.978 19.000 -0.140 0.000 1.189 23 A HN 1.983 nan 8.150 nan 0.000 0.489 24 A N 1.733 124.360 122.820 -0.322 0.000 2.350 24 A HA 0.888 5.207 4.320 -0.001 0.000 0.324 24 A C 0.100 177.485 177.584 -0.331 0.000 1.118 24 A CA 0.111 51.997 52.037 -0.252 0.000 0.783 24 A CB 1.102 19.970 19.000 -0.220 0.000 1.236 24 A HN 2.111 nan 8.150 nan 0.000 0.457 25 S N -0.155 115.410 115.700 -0.226 0.000 2.638 25 S HA 0.763 5.232 4.470 -0.001 0.000 0.274 25 S C 0.483 175.008 174.600 -0.125 0.000 1.157 25 S CA 0.132 58.197 58.200 -0.226 0.000 0.826 25 S CB 1.126 64.246 63.200 -0.132 0.000 1.139 25 S HN 2.642 nan 8.310 nan 0.000 0.474 26 G N -0.031 108.711 108.800 -0.097 0.000 2.157 26 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.248 26 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.248 26 G C -0.208 174.770 174.900 0.131 0.000 0.979 26 G CA 0.635 45.743 45.100 0.014 0.000 0.650 26 G HN 1.970 nan 8.290 nan 0.000 0.529 27 F N -2.267 117.630 119.950 -0.089 0.000 2.741 27 F HA 0.696 5.223 4.527 -0.001 0.000 0.313 27 F C -0.801 175.022 175.800 0.039 0.000 1.153 27 F CA -1.845 56.117 58.000 -0.065 0.000 0.931 27 F CB 0.686 39.555 39.000 -0.218 0.000 1.335 27 F HN -0.094 nan 8.300 nan 0.000 0.460 28 D N 1.869 122.418 120.400 0.248 0.000 2.545 28 D HA 0.062 4.701 4.640 -0.001 0.000 0.227 28 D C 0.928 177.398 176.300 0.283 0.000 1.150 28 D CA -0.086 54.028 54.000 0.190 0.000 1.046 28 D CB -0.451 40.479 40.800 0.217 0.000 1.098 28 D HN 0.559 nan 8.370 nan 0.000 0.502 29 F N 3.154 122.987 119.950 -0.196 0.000 2.147 29 F HA -0.256 4.270 4.527 -0.001 0.000 0.301 29 F C 1.997 177.849 175.800 0.087 0.000 1.084 29 F CA 1.546 59.459 58.000 -0.145 0.000 1.268 29 F CB 0.157 38.927 39.000 -0.383 0.000 1.009 29 F HN 0.255 nan 8.300 nan 0.000 0.486 30 R N -0.168 120.421 120.500 0.149 0.000 2.154 30 R HA -0.199 4.140 4.340 -0.001 0.000 0.248 30 R C 2.160 178.436 176.300 -0.041 0.000 1.155 30 R CA 1.854 57.979 56.100 0.042 0.000 0.979 30 R CB -0.350 29.987 30.300 0.061 0.000 0.869 30 R HN 0.373 nan 8.270 nan 0.000 0.452 31 R N -1.375 119.146 120.500 0.036 0.000 2.280 31 R HA 0.070 4.410 4.340 -0.001 0.000 0.195 31 R C -0.121 176.081 176.300 -0.164 0.000 0.935 31 R CA 0.241 56.299 56.100 -0.070 0.000 1.033 31 R CB 0.362 30.607 30.300 -0.092 0.000 0.964 31 R HN 0.099 nan 8.270 nan 0.000 0.489 32 Y N -0.947 119.309 120.300 -0.073 0.000 2.387 32 Y HA 0.172 4.722 4.550 -0.001 0.000 0.330 32 Y C 0.012 175.857 175.900 -0.091 0.000 1.133 32 Y CA -1.252 56.848 58.100 -0.001 0.000 1.152 32 Y CB 0.695 39.191 38.460 0.060 0.000 1.215 32 Y HN -0.106 nan 8.280 nan 0.000 0.466 33 W N 3.616 124.890 121.300 -0.043 0.000 2.170 33 W HA 0.388 5.048 4.660 -0.001 0.000 0.336 33 W C -0.446 176.047 176.519 -0.043 0.000 1.283 33 W CA -0.304 56.991 57.345 -0.083 0.000 1.224 33 W CB 0.329 29.754 29.460 -0.060 0.000 1.132 33 W HN 0.124 nan 8.180 nan 0.000 0.571 34 M N 1.799 121.457 119.600 0.096 0.000 2.591 34 M HA 0.482 4.961 4.480 -0.001 0.000 0.306 34 M C -0.472 175.821 176.300 -0.011 0.000 1.190 34 M CA -0.779 54.510 55.300 -0.018 0.000 0.889 34 M CB 1.924 34.450 32.600 -0.124 0.000 1.728 34 M HN 0.282 nan 8.290 nan 0.000 0.458 35 T N 0.302 114.773 114.554 -0.139 0.000 2.903 35 T HA 0.626 4.976 4.350 -0.001 0.000 0.299 35 T C -1.607 172.892 174.700 -0.334 0.000 1.093 35 T CA -0.496 61.532 62.100 -0.121 0.000 1.002 35 T CB 1.482 70.356 68.868 0.010 0.000 1.127 35 T HN 0.558 nan 8.240 nan 0.000 0.488 36 W N 1.113 122.297 121.300 -0.193 0.000 2.573 36 W HA 0.716 5.376 4.660 0.000 0.000 0.326 36 W C -0.832 175.572 176.519 -0.192 0.000 1.049 36 W CA -0.511 56.745 57.345 -0.149 0.000 1.220 36 W CB 1.526 30.912 29.460 -0.123 0.000 1.373 36 W HN 0.380 nan 8.180 nan 0.000 0.507 37 V N 3.339 123.378 119.914 0.208 0.000 3.007 37 V HA 0.653 4.772 4.120 -0.001 0.000 0.311 37 V C -0.404 175.834 176.094 0.240 0.000 1.120 37 V CA -1.370 61.049 62.300 0.198 0.000 0.980 37 V CB 2.156 34.121 31.823 0.237 0.000 1.033 37 V HN 0.600 nan 8.190 nan 0.000 0.429 38 R N 2.338 122.889 120.500 0.085 0.000 2.837 38 R HA 0.810 5.150 4.340 -0.001 0.000 0.271 38 R C -1.298 175.010 176.300 0.013 0.000 0.993 38 R CA -0.915 55.078 56.100 -0.178 0.000 0.931 38 R CB 2.405 32.240 30.300 -0.775 0.000 1.206 38 R HN 0.649 nan 8.270 nan 0.000 0.474 39 Q N 1.870 121.654 119.800 -0.026 0.000 2.350 39 Q HA 0.441 4.780 4.340 -0.001 0.000 0.255 39 Q C -1.253 174.754 176.000 0.012 0.000 0.951 39 Q CA -0.525 55.327 55.803 0.083 0.000 0.751 39 Q CB 2.111 31.003 28.738 0.256 0.000 1.296 39 Q HN 0.854 nan 8.270 nan 0.000 0.453 40 A N 4.531 127.362 122.820 0.018 0.000 2.448 40 A HA 0.449 4.769 4.320 -0.001 0.000 0.239 40 A C -2.274 175.346 177.584 0.060 0.000 1.080 40 A CA -0.904 51.155 52.037 0.038 0.000 0.779 40 A CB -0.246 18.788 19.000 0.056 0.000 1.026 40 A HN 0.566 nan 8.150 nan 0.000 0.499 41 P HA 0.242 nan 4.420 nan 0.000 0.263 41 P C 0.867 178.214 177.300 0.079 0.000 1.195 41 P CA 1.779 64.926 63.100 0.078 0.000 0.762 41 P CB 0.434 32.194 31.700 0.099 0.000 0.799 42 G N 1.838 110.682 108.800 0.074 0.000 2.168 42 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.257 42 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.257 42 G C 0.152 175.088 174.900 0.059 0.000 0.997 42 G CA 0.302 45.442 45.100 0.067 0.000 0.708 42 G HN 0.545 nan 8.290 nan 0.000 0.520 43 K N -0.955 119.482 120.400 0.061 0.000 2.349 43 K HA 0.663 4.982 4.320 -0.001 0.000 0.243 43 K C 0.985 177.621 176.600 0.059 0.000 1.058 43 K CA -0.494 55.828 56.287 0.058 0.000 0.871 43 K CB 1.322 33.859 32.500 0.061 0.000 1.337 43 K HN 0.220 nan 8.250 nan 0.000 0.469 44 G N 0.301 109.136 108.800 0.059 0.000 2.563 44 G HA2 0.394 4.354 3.960 -0.001 0.000 0.283 44 G HA3 0.394 4.354 3.960 -0.001 0.000 0.283 44 G C -0.451 174.501 174.900 0.086 0.000 1.309 44 G CA -0.726 44.410 45.100 0.060 0.000 1.022 44 G HN 0.310 nan 8.290 nan 0.000 0.501 45 L N -0.418 120.865 121.223 0.099 0.000 2.395 45 L HA 0.436 4.776 4.340 -0.001 0.000 0.269 45 L C 0.268 177.234 176.870 0.160 0.000 1.133 45 L CA -0.169 54.763 54.840 0.154 0.000 0.812 45 L CB 1.336 43.505 42.059 0.183 0.000 1.125 45 L HN 0.541 nan 8.230 nan 0.000 0.452 46 E N 1.693 121.999 120.200 0.177 0.000 2.283 46 E HA 0.126 4.475 4.350 -0.001 0.000 0.258 46 E C -1.546 175.187 176.600 0.222 0.000 0.893 46 E CA -0.746 55.761 56.400 0.178 0.000 0.798 46 E CB 1.084 30.854 29.700 0.117 0.000 1.242 46 E HN 0.443 nan 8.360 nan 0.000 0.414 47 W N 6.523 127.867 121.300 0.074 0.000 2.308 47 W HA 0.143 4.802 4.660 -0.001 0.000 0.324 47 W C -0.029 176.512 176.519 0.037 0.000 1.387 47 W CA 0.207 57.589 57.345 0.062 0.000 1.250 47 W CB 0.430 29.926 29.460 0.060 0.000 1.257 47 W HN 0.674 nan 8.180 nan 0.000 0.554 48 I N 4.283 124.549 120.570 -0.507 0.000 2.685 48 I HA 0.359 4.528 4.170 -0.001 0.000 0.251 48 I C 1.460 177.027 176.117 -0.916 0.000 1.102 48 I CA 0.868 61.806 61.300 -0.603 0.000 1.442 48 I CB -0.370 37.286 38.000 -0.574 0.000 1.194 48 I HN 0.537 nan 8.210 nan 0.000 0.448 49 G N 0.558 108.592 108.800 -1.277 0.000 2.342 49 G HA2 0.448 4.407 3.960 -0.001 0.000 0.297 49 G HA3 0.448 4.407 3.960 -0.001 0.000 0.297 49 G C -1.933 172.581 174.900 -0.643 0.000 1.313 49 G CA -0.548 43.798 45.100 -1.257 0.000 0.830 49 G HN 0.221 nan 8.290 nan 0.000 0.506 50 E N -1.206 118.847 120.200 -0.244 0.000 2.390 50 E HA 0.773 5.123 4.350 -0.001 0.000 0.277 50 E C -1.134 175.484 176.600 0.031 0.000 0.939 50 E CA -0.944 55.520 56.400 0.106 0.000 0.769 50 E CB 2.791 32.799 29.700 0.513 0.000 1.251 50 E HN 0.688 nan 8.360 nan 0.000 0.450 51 I N 0.629 121.203 120.570 0.007 0.000 3.660 51 I HA 0.404 4.573 4.170 -0.001 0.000 0.287 51 I C -2.177 173.656 176.117 -0.472 0.000 1.142 51 I CA -2.621 58.570 61.300 -0.182 0.000 1.121 51 I CB 2.502 40.432 38.000 -0.116 0.000 1.373 51 I HN 0.374 nan 8.210 nan 0.000 0.473 52 P HA -0.024 nan 4.420 nan 0.000 0.216 52 P C -0.130 177.009 177.300 -0.268 0.000 1.156 52 P CA 1.144 64.005 63.100 -0.397 0.000 0.855 52 P CB -0.048 31.465 31.700 -0.311 0.000 0.786 53 D N -2.016 118.228 120.400 -0.261 0.000 2.342 53 D HA 0.058 4.697 4.640 -0.001 0.000 0.221 53 D C -0.077 176.140 176.300 -0.138 0.000 1.101 53 D CA -0.161 53.745 54.000 -0.157 0.000 0.837 53 D CB -0.841 39.885 40.800 -0.123 0.000 0.938 53 D HN -0.136 nan 8.370 nan 0.000 0.508 54 S N -0.928 114.661 115.700 -0.184 0.000 3.586 54 S HA -0.254 4.215 4.470 -0.001 0.000 0.309 54 S C 1.074 175.616 174.600 -0.097 0.000 1.195 54 S CA 0.895 59.021 58.200 -0.123 0.000 0.895 54 S CB -1.723 61.450 63.200 -0.045 0.000 0.983 54 S HN 0.568 nan 8.310 nan 0.000 0.563 55 R N 0.082 120.502 120.500 -0.132 0.000 2.279 55 R HA 0.143 4.483 4.340 -0.001 0.000 0.195 55 R C -0.063 176.198 176.300 -0.065 0.000 0.905 55 R CA 0.612 56.666 56.100 -0.077 0.000 1.044 55 R CB 0.469 30.728 30.300 -0.070 0.000 1.056 55 R HN 0.316 nan 8.270 nan 0.000 0.535 56 T N 1.888 116.361 114.554 -0.135 0.000 2.788 56 T HA 0.484 4.834 4.350 -0.001 0.000 0.296 56 T C -0.302 174.333 174.700 -0.109 0.000 1.009 56 T CA -0.302 61.753 62.100 -0.074 0.000 0.949 56 T CB 1.228 70.075 68.868 -0.035 0.000 0.946 56 T HN 0.020 nan 8.240 nan 0.000 0.453 57 I N 4.081 124.631 120.570 -0.033 0.000 2.466 57 I HA 0.332 4.502 4.170 -0.001 0.000 0.279 57 I C -0.378 175.664 176.117 -0.125 0.000 1.033 57 I CA -0.891 60.340 61.300 -0.116 0.000 1.123 57 I CB 1.073 39.016 38.000 -0.094 0.000 1.237 57 I HN 0.430 nan 8.210 nan 0.000 0.460 58 N N 5.533 124.189 118.700 -0.074 0.000 2.473 58 N HA 0.505 5.245 4.740 -0.001 0.000 0.291 58 N C -1.184 174.224 175.510 -0.170 0.000 1.083 58 N CA -0.305 52.790 53.050 0.075 0.000 0.951 58 N CB 1.997 40.695 38.487 0.352 0.000 1.164 58 N HN 0.327 nan 8.380 nan 0.000 0.480 59 Y N 0.056 120.463 120.300 0.178 0.000 2.570 59 Y HA 0.345 4.895 4.550 -0.000 0.000 0.345 59 Y C 0.854 176.875 175.900 0.201 0.000 1.014 59 Y CA -0.994 57.130 58.100 0.039 0.000 1.063 59 Y CB 1.350 39.867 38.460 0.095 0.000 1.272 59 Y HN 0.349 nan 8.280 nan 0.000 0.477 60 M N 3.686 123.455 119.600 0.281 0.000 2.252 60 M HA 0.198 4.678 4.480 -0.001 0.000 0.321 60 M C -2.389 174.103 176.300 0.320 0.000 1.070 60 M CA -0.987 54.532 55.300 0.365 0.000 1.143 60 M CB 0.494 33.242 32.600 0.247 0.000 1.498 60 M HN 0.309 nan 8.290 nan 0.000 0.445 61 P HA 0.171 nan 4.420 nan 0.000 0.267 61 P C -1.455 175.950 177.300 0.175 0.000 1.209 61 P CA -0.024 63.193 63.100 0.195 0.000 0.763 61 P CB 0.479 32.275 31.700 0.159 0.000 0.816 62 S N 1.871 117.650 115.700 0.130 0.000 2.683 62 S HA 0.508 4.978 4.470 -0.001 0.000 0.269 62 S C -0.805 173.806 174.600 0.018 0.000 1.165 62 S CA -1.014 57.235 58.200 0.081 0.000 0.840 62 S CB 0.347 63.613 63.200 0.110 0.000 1.169 62 S HN 0.139 nan 8.310 nan 0.000 0.490 63 L N 1.227 122.431 121.223 -0.032 0.000 2.468 63 L HA 0.470 4.809 4.340 -0.001 0.000 0.254 63 L C 0.538 177.352 176.870 -0.093 0.000 1.171 63 L CA -0.912 53.897 54.840 -0.051 0.000 0.809 63 L CB 0.346 42.372 42.059 -0.055 0.000 1.155 63 L HN 0.622 nan 8.230 nan 0.000 0.473 64 K N 1.070 121.420 120.400 -0.083 0.000 2.527 64 K HA -0.071 4.249 4.320 -0.001 0.000 0.278 64 K C -0.214 176.298 176.600 -0.148 0.000 0.981 64 K CA 0.251 56.476 56.287 -0.104 0.000 1.009 64 K CB 0.008 32.467 32.500 -0.069 0.000 0.895 64 K HN 0.560 nan 8.250 nan 0.000 0.493 65 D N 1.566 121.856 120.400 -0.183 0.000 2.733 65 D HA -0.212 4.428 4.640 -0.001 0.000 0.232 65 D C 0.837 177.001 176.300 -0.226 0.000 1.161 65 D CA 1.089 54.977 54.000 -0.187 0.000 0.653 65 D CB -0.349 40.379 40.800 -0.120 0.000 1.052 65 D HN 0.495 nan 8.370 nan 0.000 0.424 66 K N -0.149 120.062 120.400 -0.315 0.000 2.031 66 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 66 K C 0.328 176.534 176.600 -0.656 0.000 1.049 66 K CA 1.141 57.124 56.287 -0.507 0.000 0.939 66 K CB 0.168 32.295 32.500 -0.622 0.000 0.717 66 K HN 0.101 nan 8.250 nan 0.000 0.438 67 F N 0.335 120.178 119.950 -0.177 0.000 2.480 67 F HA 0.486 5.013 4.527 0.000 0.000 0.329 67 F C -0.277 175.422 175.800 -0.169 0.000 1.091 67 F CA -1.079 56.838 58.000 -0.138 0.000 0.972 67 F CB 1.410 40.385 39.000 -0.041 0.000 1.150 67 F HN -0.231 nan 8.300 nan 0.000 0.467 68 I N 4.210 124.869 120.570 0.148 0.000 2.439 68 I HA 0.390 4.560 4.170 -0.001 0.000 0.285 68 I C -0.822 175.440 176.117 0.241 0.000 1.021 68 I CA -0.401 61.009 61.300 0.183 0.000 1.091 68 I CB 1.688 39.733 38.000 0.074 0.000 1.242 68 I HN 0.417 nan 8.210 nan 0.000 0.439 69 I N 5.735 126.526 120.570 0.369 0.000 2.353 69 I HA 0.436 4.606 4.170 -0.001 0.000 0.293 69 I C 0.260 176.513 176.117 0.227 0.000 0.992 69 I CA 0.051 61.504 61.300 0.255 0.000 1.268 69 I CB 1.642 39.750 38.000 0.180 0.000 1.387 69 I HN 0.670 nan 8.210 nan 0.000 0.478 70 S N 6.330 122.192 115.700 0.271 0.000 2.685 70 S HA 0.837 5.307 4.470 -0.001 0.000 0.282 70 S C -0.847 173.954 174.600 0.334 0.000 1.159 70 S CA -1.065 57.288 58.200 0.255 0.000 0.833 70 S CB 2.590 65.927 63.200 0.228 0.000 1.151 70 S HN 0.771 nan 8.310 nan 0.000 0.485 71 R N -0.221 120.452 120.500 0.288 0.000 2.739 71 R HA 0.711 5.050 4.340 -0.001 0.000 0.271 71 R C -2.291 174.185 176.300 0.293 0.000 1.010 71 R CA -0.716 55.550 56.100 0.277 0.000 0.897 71 R CB 1.468 31.894 30.300 0.209 0.000 1.236 71 R HN 0.580 nan 8.270 nan 0.000 0.466 72 D N 0.928 121.496 120.400 0.280 0.000 2.389 72 D HA 0.232 4.872 4.640 -0.001 0.000 0.256 72 D C -0.358 176.026 176.300 0.140 0.000 1.239 72 D CA -0.555 53.576 54.000 0.218 0.000 0.925 72 D CB 1.162 42.135 40.800 0.287 0.000 1.145 72 D HN 0.533 nan 8.370 nan 0.000 0.542 73 N N 1.973 120.780 118.700 0.178 0.000 2.289 73 N HA -0.102 4.637 4.740 -0.001 0.000 0.184 73 N C 1.596 177.149 175.510 0.072 0.000 1.016 73 N CA 1.082 54.261 53.050 0.215 0.000 0.872 73 N CB 0.038 38.630 38.487 0.175 0.000 0.973 73 N HN 0.528 nan 8.380 nan 0.000 0.433 74 A N 0.508 123.350 122.820 0.036 0.000 2.014 74 A HA -0.031 4.289 4.320 -0.001 0.000 0.218 74 A C 1.754 179.310 177.584 -0.045 0.000 1.163 74 A CA 1.108 53.145 52.037 -0.001 0.000 0.652 74 A CB -0.038 18.967 19.000 0.009 0.000 0.808 74 A HN 0.173 nan 8.150 nan 0.000 0.449 75 K N -0.237 120.123 120.400 -0.067 0.000 2.399 75 K HA 0.093 4.412 4.320 -0.001 0.000 0.204 75 K C -0.439 175.989 176.600 -0.288 0.000 1.023 75 K CA -0.219 55.998 56.287 -0.117 0.000 1.127 75 K CB 0.246 32.725 32.500 -0.034 0.000 0.856 75 K HN 0.350 nan 8.250 nan 0.000 0.514 76 N N 1.638 120.080 118.700 -0.430 0.000 2.707 76 N HA -0.156 4.584 4.740 -0.001 0.000 0.253 76 N C -1.166 173.557 175.510 -1.311 0.000 0.998 76 N CA 0.982 53.413 53.050 -1.033 0.000 0.751 76 N CB -1.020 37.028 38.487 -0.732 0.000 0.920 76 N HN 0.070 nan 8.380 nan 0.000 0.539 77 S N -0.059 115.089 115.700 -0.921 0.000 2.542 77 S HA 0.709 5.178 4.470 -0.001 0.000 0.293 77 S C -0.325 173.980 174.600 -0.491 0.000 1.089 77 S CA -0.782 57.023 58.200 -0.657 0.000 0.961 77 S CB 2.763 65.674 63.200 -0.482 0.000 1.062 77 S HN 0.290 nan 8.310 nan 0.000 0.483 78 L N 2.598 123.549 121.223 -0.452 0.000 2.342 78 L HA 0.748 5.087 4.340 -0.001 0.000 0.271 78 L C -2.022 174.673 176.870 -0.292 0.000 1.008 78 L CA -0.329 54.399 54.840 -0.186 0.000 0.818 78 L CB 1.058 43.116 42.059 -0.001 0.000 1.296 78 L HN 0.669 nan 8.230 nan 0.000 0.427 79 Y N 4.294 124.850 120.300 0.426 0.000 2.512 79 Y HA 0.709 5.258 4.550 -0.001 0.000 0.348 79 Y C -1.022 175.006 175.900 0.212 0.000 0.990 79 Y CA -0.928 57.362 58.100 0.316 0.000 1.033 79 Y CB 2.020 40.564 38.460 0.140 0.000 1.259 79 Y HN 0.500 nan 8.280 nan 0.000 0.461 80 L N 2.808 124.004 121.223 -0.044 0.000 2.404 80 L HA 0.524 4.863 4.340 -0.001 0.000 0.272 80 L C -1.011 175.703 176.870 -0.259 0.000 0.980 80 L CA -0.484 54.073 54.840 -0.472 0.000 0.836 80 L CB 1.724 42.857 42.059 -1.544 0.000 1.238 80 L HN 0.752 nan 8.230 nan 0.000 0.408 81 Q N 3.718 123.460 119.800 -0.098 0.000 2.214 81 Q HA 0.864 5.204 4.340 -0.001 0.000 0.251 81 Q C -1.690 174.275 176.000 -0.058 0.000 0.936 81 Q CA -0.636 55.120 55.803 -0.078 0.000 0.894 81 Q CB 1.579 30.292 28.738 -0.042 0.000 1.252 81 Q HN 0.765 nan 8.270 nan 0.000 0.448 82 L N 2.063 123.247 121.223 -0.065 0.000 2.666 82 L HA 0.492 4.831 4.340 -0.001 0.000 0.259 82 L C -1.102 175.763 176.870 -0.009 0.000 0.919 82 L CA -0.512 54.305 54.840 -0.037 0.000 0.927 82 L CB 2.104 44.148 42.059 -0.026 0.000 1.423 82 L HN 0.646 nan 8.230 nan 0.000 0.426 83 R N 0.071 120.578 120.500 0.012 0.000 2.912 83 R HA 0.419 4.758 4.340 -0.001 0.000 0.262 83 R C 0.894 177.230 176.300 0.060 0.000 1.057 83 R CA -0.222 55.897 56.100 0.031 0.000 0.981 83 R CB 1.949 32.264 30.300 0.024 0.000 1.201 83 R HN 0.719 nan 8.270 nan 0.000 0.484 84 S N 0.150 115.889 115.700 0.065 0.000 2.419 84 S HA -0.168 4.301 4.470 -0.001 0.000 0.233 84 S C 1.152 175.810 174.600 0.096 0.000 1.016 84 S CA 1.420 59.672 58.200 0.086 0.000 0.974 84 S CB -0.139 63.111 63.200 0.082 0.000 0.786 84 S HN 0.634 nan 8.310 nan 0.000 0.492 85 E N 1.068 121.320 120.200 0.086 0.000 2.265 85 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 85 E C 1.039 177.716 176.600 0.128 0.000 0.996 85 E CA 1.170 57.629 56.400 0.097 0.000 0.832 85 E CB -0.140 29.611 29.700 0.085 0.000 0.756 85 E HN 0.662 nan 8.360 nan 0.000 0.491 86 D N 0.371 120.858 120.400 0.146 0.000 2.355 86 D HA 0.008 4.647 4.640 -0.001 0.000 0.218 86 D C 0.010 176.466 176.300 0.260 0.000 1.004 86 D CA 0.282 54.419 54.000 0.228 0.000 0.880 86 D CB 0.229 41.149 40.800 0.200 0.000 0.911 86 D HN -0.078 nan 8.370 nan 0.000 0.528 87 S N 0.730 116.537 115.700 0.178 0.000 2.498 87 S HA 0.432 4.901 4.470 -0.001 0.000 0.281 87 S C 0.311 174.997 174.600 0.145 0.000 1.265 87 S CA -0.274 58.027 58.200 0.168 0.000 1.071 87 S CB 0.996 64.275 63.200 0.132 0.000 0.894 87 S HN 0.355 nan 8.310 nan 0.000 0.491 88 A N 3.274 126.193 122.820 0.165 0.000 2.490 88 A HA 0.552 4.871 4.320 -0.001 0.000 0.292 88 A C -1.547 176.042 177.584 0.007 0.000 1.047 88 A CA -0.853 51.189 52.037 0.009 0.000 0.632 88 A CB 0.550 19.418 19.000 -0.219 0.000 1.323 88 A HN 0.614 nan 8.150 nan 0.000 0.448 89 L N 1.067 122.210 121.223 -0.133 0.000 2.305 89 L HA 0.440 4.780 4.340 -0.001 0.000 0.281 89 L C -1.280 175.308 176.870 -0.470 0.000 1.085 89 L CA -0.216 54.483 54.840 -0.235 0.000 0.813 89 L CB 0.633 42.497 42.059 -0.325 0.000 1.157 89 L HN 0.687 nan 8.230 nan 0.000 0.436 90 Y N 2.898 123.030 120.300 -0.280 0.000 2.331 90 Y HA 0.378 4.927 4.550 -0.002 0.000 0.338 90 Y C -0.645 175.220 175.900 -0.059 0.000 0.976 90 Y CA -0.500 57.550 58.100 -0.084 0.000 1.137 90 Y CB 0.977 39.461 38.460 0.040 0.000 1.172 90 Y HN 0.293 nan 8.280 nan 0.000 0.478 91 Y N 1.543 122.075 120.300 0.388 0.000 2.331 91 Y HA 0.375 4.925 4.550 -0.001 0.000 0.338 91 Y C 0.132 176.042 175.900 0.018 0.000 0.992 91 Y CA -1.096 57.156 58.100 0.254 0.000 1.121 91 Y CB 1.113 39.758 38.460 0.307 0.000 1.184 91 Y HN 0.571 nan 8.280 nan 0.000 0.469 92 c N 4.916 123.464 118.600 -0.088 0.000 2.566 92 c HA 0.672 5.241 4.570 -0.001 0.000 0.393 92 c C -0.209 173.673 174.090 -0.348 0.000 1.309 92 c CA -0.263 55.728 56.329 -0.563 0.000 1.801 92 c CB -1.634 40.622 42.510 -0.424 0.000 2.493 92 c HN 0.632 nan 8.230 nan 0.000 0.575 93 V N 7.322 126.947 119.914 -0.482 0.000 2.686 93 V HA 0.469 4.589 4.120 -0.001 0.000 0.306 93 V C -0.163 175.718 176.094 -0.356 0.000 1.065 93 V CA -0.732 61.242 62.300 -0.544 0.000 0.894 93 V CB 1.791 33.020 31.823 -0.990 0.000 1.004 93 V HN 0.872 nan 8.190 nan 0.000 0.424 94 R N 3.854 124.199 120.500 -0.259 0.000 2.308 94 R HA 0.627 4.966 4.340 -0.001 0.000 0.305 94 R C -1.093 175.157 176.300 -0.083 0.000 1.053 94 R CA -0.347 55.654 56.100 -0.165 0.000 0.957 94 R CB 1.088 31.188 30.300 -0.333 0.000 1.022 94 R HN 0.612 nan 8.270 nan 0.000 0.461 95 L N 3.896 125.158 121.223 0.065 0.000 2.280 95 L HA 0.345 4.684 4.340 -0.001 0.000 0.287 95 L C -1.215 175.822 176.870 0.279 0.000 1.023 95 L CA -0.274 54.654 54.840 0.147 0.000 0.819 95 L CB 1.476 43.669 42.059 0.223 0.000 1.212 95 L HN 0.782 nan 8.230 nan 0.000 0.420 96 D N 4.049 124.575 120.400 0.210 0.000 2.380 96 D HA 0.222 4.862 4.640 -0.001 0.000 0.230 96 D C -0.577 175.814 176.300 0.152 0.000 1.154 96 D CA -0.042 54.118 54.000 0.268 0.000 0.859 96 D CB 0.374 41.305 40.800 0.218 0.000 1.045 96 D HN 0.301 nan 8.370 nan 0.000 0.495 97 F N 2.311 122.226 119.950 -0.059 0.000 2.375 97 F HA 0.405 4.932 4.527 -0.001 0.000 0.313 97 F C 0.468 176.202 175.800 -0.110 0.000 1.176 97 F CA -0.049 57.851 58.000 -0.167 0.000 1.142 97 F CB 1.134 39.985 39.000 -0.248 0.000 1.275 97 F HN 0.279 nan 8.300 nan 0.000 0.544 98 D N 1.502 121.849 120.400 -0.087 0.000 2.484 98 D HA 0.018 4.657 4.640 -0.001 0.000 0.223 98 D C -1.087 175.156 176.300 -0.095 0.000 1.350 98 D CA -0.089 53.886 54.000 -0.041 0.000 0.940 98 D CB 0.428 41.199 40.800 -0.049 0.000 1.525 98 D HN 0.177 nan 8.370 nan 0.000 0.504 99 V N 4.078 123.978 119.914 -0.022 0.000 2.000 99 V HA 0.013 4.133 4.120 -0.001 0.000 0.257 99 V C 0.775 176.842 176.094 -0.046 0.000 1.801 99 V CA 0.786 63.060 62.300 -0.043 0.000 1.713 99 V CB -0.988 30.863 31.823 0.046 0.000 1.531 99 V HN 0.377 nan 8.190 nan 0.000 0.493 100 L N 2.440 123.689 121.223 0.043 0.000 2.335 100 L HA 0.373 4.713 4.340 -0.001 0.000 0.268 100 L C 0.963 177.927 176.870 0.155 0.000 1.037 100 L CA -0.471 54.400 54.840 0.051 0.000 0.895 100 L CB 1.188 43.309 42.059 0.102 0.000 1.266 100 L HN 0.394 nan 8.230 nan 0.000 0.439 101 D N 1.018 121.432 120.400 0.024 0.000 2.269 101 D HA -0.082 4.557 4.640 -0.001 0.000 0.220 101 D C 0.107 176.295 176.300 -0.187 0.000 0.962 101 D CA 0.859 54.810 54.000 -0.081 0.000 0.884 101 D CB 0.062 40.766 40.800 -0.160 0.000 1.023 101 D HN 0.169 nan 8.370 nan 0.000 0.484 102 Y N -0.831 119.472 120.300 0.004 0.000 2.352 102 Y HA 0.444 4.993 4.550 -0.001 0.000 0.339 102 Y C -0.730 175.197 175.900 0.045 0.000 0.992 102 Y CA -1.062 57.062 58.100 0.040 0.000 1.100 102 Y CB 1.346 39.722 38.460 -0.140 0.000 1.192 102 Y HN -0.158 nan 8.280 nan 0.000 0.458 103 W N 1.587 122.918 121.300 0.051 0.000 2.702 103 W HA 0.651 5.310 4.660 -0.002 0.000 0.331 103 W C 0.362 176.926 176.519 0.075 0.000 1.049 103 W CA -1.276 56.081 57.345 0.020 0.000 1.230 103 W CB 1.545 30.957 29.460 -0.080 0.000 1.408 103 W HN 0.688 nan 8.180 nan 0.000 0.492 104 G N 0.949 109.921 108.800 0.287 0.000 2.634 104 G HA2 0.077 4.037 3.960 -0.001 0.000 0.255 104 G HA3 0.077 4.037 3.960 -0.001 0.000 0.255 104 G C 0.394 175.512 174.900 0.364 0.000 1.205 104 G CA -0.370 44.884 45.100 0.256 0.000 0.884 104 G HN 0.629 nan 8.290 nan 0.000 0.549 105 Q N -0.382 119.582 119.800 0.272 0.000 2.297 105 Q HA 0.201 4.540 4.340 -0.001 0.000 0.204 105 Q C 1.271 177.472 176.000 0.334 0.000 0.962 105 Q CA 0.789 56.762 55.803 0.282 0.000 0.879 105 Q CB 0.060 28.898 28.738 0.167 0.000 0.947 105 Q HN 1.021 nan 8.270 nan 0.000 0.462 106 G N 0.552 109.502 108.800 0.250 0.000 2.675 106 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.686 106 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.686 106 G C -0.751 174.172 174.900 0.038 0.000 1.215 106 G CA -0.268 44.850 45.100 0.030 0.000 0.777 106 G HN 0.061 nan 8.290 nan 0.000 0.638 107 T N -0.270 114.314 114.554 0.050 0.000 2.841 107 T HA 0.694 5.044 4.350 -0.001 0.000 0.283 107 T C 0.430 175.164 174.700 0.056 0.000 1.000 107 T CA 0.547 62.681 62.100 0.056 0.000 0.977 107 T CB 1.562 70.476 68.868 0.077 0.000 0.979 107 T HN 1.419 nan 8.240 nan 0.000 0.446 108 S N 2.717 118.432 115.700 0.025 0.000 2.545 108 S HA 0.612 5.082 4.470 -0.001 0.000 0.275 108 S C -0.625 173.997 174.600 0.036 0.000 1.299 108 S CA -0.533 57.686 58.200 0.031 0.000 1.048 108 S CB 0.306 63.500 63.200 -0.011 0.000 0.938 108 S HN 0.611 nan 8.310 nan 0.000 0.496 109 V N 4.772 124.741 119.914 0.091 0.000 2.531 109 V HA 0.471 4.591 4.120 -0.001 0.000 0.301 109 V C -0.235 175.900 176.094 0.068 0.000 1.034 109 V CA -0.636 61.695 62.300 0.052 0.000 0.865 109 V CB 2.054 33.893 31.823 0.026 0.000 0.995 109 V HN 0.911 nan 8.190 nan 0.000 0.424 110 T N 4.195 118.761 114.554 0.020 0.000 2.812 110 T HA 0.524 4.874 4.350 -0.001 0.000 0.282 110 T C -0.426 174.312 174.700 0.064 0.000 0.990 110 T CA -0.405 61.717 62.100 0.037 0.000 0.960 110 T CB 1.674 70.514 68.868 -0.047 0.000 0.948 110 T HN 0.321 nan 8.240 nan 0.000 0.438 111 V N 3.267 123.239 119.914 0.098 0.000 2.333 111 V HA 0.757 4.876 4.120 -0.001 0.000 0.274 111 V C 0.135 176.309 176.094 0.134 0.000 1.028 111 V CA -0.307 62.049 62.300 0.094 0.000 0.851 111 V CB 0.953 32.822 31.823 0.077 0.000 1.000 111 V HN 0.935 nan 8.190 nan 0.000 0.456 112 S N 2.728 118.516 115.700 0.147 0.000 2.558 112 S HA 0.322 4.791 4.470 -0.001 0.000 0.277 112 S C 0.516 175.198 174.600 0.136 0.000 1.143 112 S CA 0.069 58.375 58.200 0.177 0.000 0.865 112 S CB 2.011 65.424 63.200 0.354 0.000 1.102 112 S HN 0.839 nan 8.310 nan 0.000 0.454 113 S N 1.879 117.629 115.700 0.084 0.000 2.575 113 S HA 0.477 4.946 4.470 -0.001 0.000 0.215 113 S C 0.826 175.453 174.600 0.045 0.000 0.966 113 S CA 0.154 58.389 58.200 0.057 0.000 0.911 113 S CB -0.075 63.142 63.200 0.028 0.000 0.780 113 S HN 1.084 nan 8.310 nan 0.000 0.514 114 A N 2.418 125.262 122.820 0.040 0.000 2.425 114 A HA 0.588 4.907 4.320 -0.001 0.000 0.242 114 A C 0.707 178.359 177.584 0.113 0.000 1.077 114 A CA -0.366 51.649 52.037 -0.037 0.000 0.781 114 A CB 0.152 18.932 19.000 -0.367 0.000 1.020 114 A HN 0.563 nan 8.150 nan 0.000 0.494 115 S N 0.697 116.445 115.700 0.081 0.000 2.672 115 S HA 0.562 5.031 4.470 -0.001 0.000 0.276 115 S C 0.235 175.005 174.600 0.283 0.000 1.207 115 S CA -0.503 57.789 58.200 0.154 0.000 1.002 115 S CB 0.768 64.021 63.200 0.088 0.000 0.998 115 S HN 0.717 nan 8.310 nan 0.000 0.542 116 T N 1.883 116.594 114.554 0.261 0.000 2.926 116 T HA 0.297 4.646 4.350 -0.001 0.000 0.307 116 T C -0.088 174.777 174.700 0.275 0.000 1.059 116 T CA -0.104 62.180 62.100 0.306 0.000 1.122 116 T CB 0.112 69.094 68.868 0.190 0.000 0.972 116 T HN 0.592 nan 8.240 nan 0.000 0.545 117 K N 1.178 121.782 120.400 0.340 0.000 2.565 117 K HA 0.484 4.803 4.320 -0.001 0.000 0.249 117 K C 0.057 176.792 176.600 0.225 0.000 0.958 117 K CA -0.614 55.817 56.287 0.240 0.000 0.806 117 K CB 1.533 34.153 32.500 0.200 0.000 1.194 117 K HN 0.800 nan 8.250 nan 0.000 0.434 118 G N 3.849 112.750 108.800 0.167 0.000 2.527 118 G HA2 0.296 4.255 3.960 -0.001 0.000 0.248 118 G HA3 0.296 4.255 3.960 -0.001 0.000 0.248 118 G C -2.424 172.484 174.900 0.012 0.000 1.231 118 G CA -0.830 44.332 45.100 0.103 0.000 0.838 118 G HN 0.378 nan 8.290 nan 0.000 0.570 119 P HA 0.277 nan 4.420 nan 0.000 0.281 119 P C -0.405 176.825 177.300 -0.117 0.000 1.249 119 P CA -0.455 62.611 63.100 -0.058 0.000 0.810 119 P CB 1.573 33.176 31.700 -0.161 0.000 1.008 120 S N 0.353 115.950 115.700 -0.171 0.000 2.554 120 S HA 0.382 4.851 4.470 -0.001 0.000 0.278 120 S C -0.009 174.220 174.600 -0.618 0.000 1.242 120 S CA -0.558 57.386 58.200 -0.426 0.000 1.051 120 S CB 0.634 63.521 63.200 -0.521 0.000 0.986 120 S HN 0.214 nan 8.310 nan 0.000 0.502 121 V N 4.096 123.610 119.914 -0.667 0.000 2.409 121 V HA 0.519 4.638 4.120 -0.001 0.000 0.291 121 V C -1.190 174.604 176.094 -0.499 0.000 1.020 121 V CA -0.561 61.456 62.300 -0.471 0.000 0.848 121 V CB 0.506 32.182 31.823 -0.246 0.000 0.990 121 V HN 0.711 nan 8.190 nan 0.000 0.430 122 F N 6.008 125.977 119.950 0.030 0.000 2.520 122 F HA 0.635 5.161 4.527 -0.001 0.000 0.322 122 F C -2.149 173.685 175.800 0.056 0.000 1.103 122 F CA -3.035 54.989 58.000 0.039 0.000 0.926 122 F CB 2.003 41.027 39.000 0.040 0.000 1.154 122 F HN 0.279 nan 8.300 nan 0.000 0.453 123 P HA 0.201 nan 4.420 nan 0.000 0.271 123 P C -0.822 176.584 177.300 0.177 0.000 1.216 123 P CA -0.114 63.104 63.100 0.196 0.000 0.776 123 P CB 1.159 32.957 31.700 0.163 0.000 0.881 124 L N 2.140 123.465 121.223 0.170 0.000 2.360 124 L HA 0.431 4.770 4.340 -0.001 0.000 0.265 124 L C 0.876 177.799 176.870 0.089 0.000 1.066 124 L CA -0.857 54.055 54.840 0.119 0.000 0.929 124 L CB 0.566 42.697 42.059 0.120 0.000 1.306 124 L HN 0.355 nan 8.230 nan 0.000 0.434 125 A N 5.032 127.895 122.820 0.072 0.000 2.477 125 A HA 0.521 4.840 4.320 -0.001 0.000 0.246 125 A C -2.059 175.537 177.584 0.022 0.000 1.078 125 A CA -0.765 51.305 52.037 0.055 0.000 0.770 125 A CB -0.315 18.718 19.000 0.054 0.000 1.011 125 A HN 0.391 nan 8.150 nan 0.000 0.494 126 P HA 0.366 nan 4.420 nan 0.000 0.279 126 P C -0.544 176.754 177.300 -0.004 0.000 1.252 126 P CA -0.334 62.751 63.100 -0.025 0.000 0.811 126 P CB 1.518 33.173 31.700 -0.075 0.000 1.035 127 S N -0.338 115.357 115.700 -0.008 0.000 2.557 127 S HA 0.243 4.712 4.470 -0.001 0.000 0.291 127 S C 1.252 175.851 174.600 -0.001 0.000 1.116 127 S CA -0.387 57.814 58.200 0.002 0.000 0.992 127 S CB 1.101 64.303 63.200 0.003 0.000 1.028 127 S HN 0.433 nan 8.310 nan 0.000 0.484 128 S N 3.421 119.125 115.700 0.006 0.000 2.420 128 S HA -0.107 4.362 4.470 -0.001 0.000 0.237 128 S C 1.333 175.935 174.600 0.003 0.000 1.023 128 S CA 1.620 59.823 58.200 0.006 0.000 0.991 128 S CB -0.312 62.896 63.200 0.013 0.000 0.792 128 S HN 0.780 nan 8.310 nan 0.000 0.488 129 K N 0.352 120.754 120.400 0.003 0.000 2.426 129 K HA 0.230 4.549 4.320 -0.001 0.000 0.193 129 K C 0.533 177.132 176.600 -0.001 0.000 1.028 129 K CA 0.014 56.302 56.287 0.002 0.000 1.047 129 K CB 0.331 32.833 32.500 0.003 0.000 0.821 129 K HN 0.163 nan 8.250 nan 0.000 0.513 134 S N 0.076 115.772 115.700 -0.006 0.000 2.546 134 S HA 0.663 5.132 4.470 -0.001 0.000 0.272 134 S C 0.941 175.540 174.600 -0.002 0.000 1.140 134 S CA 0.604 58.803 58.200 -0.003 0.000 0.920 134 S CB 0.897 64.096 63.200 -0.001 0.000 1.083 134 S HN 2.614 nan 8.310 nan 0.000 0.476 135 G N 2.537 111.337 108.800 0.000 0.000 2.356 135 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.296 135 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.296 135 G C 1.281 176.180 174.900 -0.001 0.000 1.022 135 G CA 0.877 45.977 45.100 0.001 0.000 0.961 135 G HN 2.221 nan 8.290 nan 0.000 0.510 136 G N -1.960 106.839 108.800 -0.002 0.000 2.168 136 G HA2 0.108 4.067 3.960 -0.001 0.000 0.257 136 G HA3 0.108 4.067 3.960 -0.001 0.000 0.257 136 G C 0.673 175.569 174.900 -0.007 0.000 0.997 136 G CA 1.635 46.733 45.100 -0.004 0.000 0.708 136 G HN 2.658 nan 8.290 nan 0.000 0.520 137 T N -2.944 111.603 114.554 -0.011 0.000 2.916 137 T HA 0.877 5.226 4.350 -0.001 0.000 0.292 137 T C -0.239 174.445 174.700 -0.028 0.000 1.055 137 T CA 0.177 62.264 62.100 -0.020 0.000 1.009 137 T CB 2.442 71.297 68.868 -0.021 0.000 1.118 137 T HN 1.691 nan 8.240 nan 0.000 0.497 138 A N 0.974 123.766 122.820 -0.047 0.000 2.324 138 A HA 0.899 5.219 4.320 -0.001 0.000 0.330 138 A C 0.061 177.586 177.584 -0.098 0.000 1.165 138 A CA -0.807 51.192 52.037 -0.063 0.000 0.813 138 A CB 0.723 19.683 19.000 -0.067 0.000 1.197 138 A HN 1.502 nan 8.150 nan 0.000 0.484 139 A N 1.639 124.407 122.820 -0.087 0.000 2.330 139 A HA 0.790 5.110 4.320 -0.001 0.000 0.327 139 A C -0.581 176.927 177.584 -0.127 0.000 1.155 139 A CA -0.452 51.524 52.037 -0.101 0.000 0.803 139 A CB 0.522 19.500 19.000 -0.038 0.000 1.208 139 A HN 1.902 nan 8.150 nan 0.000 0.477 140 L N -0.361 120.747 121.223 -0.191 0.000 2.409 140 L HA 1.090 5.429 4.340 -0.001 0.000 0.255 140 L C -0.021 176.790 176.870 -0.099 0.000 1.027 140 L CA -0.109 54.639 54.840 -0.153 0.000 0.834 140 L CB 1.620 43.521 42.059 -0.263 0.000 1.426 140 L HN 1.280 nan 8.230 nan 0.000 0.411 141 G N -1.147 107.720 108.800 0.111 0.000 2.489 141 G HA2 0.560 4.519 3.960 -0.001 0.000 0.305 141 G HA3 0.560 4.519 3.960 -0.001 0.000 0.305 141 G C -2.040 173.127 174.900 0.444 0.000 1.311 141 G CA -0.420 44.890 45.100 0.351 0.000 0.813 141 G HN 0.813 nan 8.290 nan 0.000 0.480 142 c N -0.327 118.527 118.600 0.424 0.000 2.482 142 c HA 0.675 5.244 4.570 -0.001 0.000 0.317 142 c C -0.426 173.779 174.090 0.193 0.000 1.197 142 c CA -0.569 55.898 56.329 0.230 0.000 1.432 142 c CB 0.695 43.236 42.510 0.052 0.000 2.062 142 c HN 0.744 nan 8.230 nan 0.000 0.471 143 L N 4.714 126.046 121.223 0.182 0.000 2.255 143 L HA 0.585 4.924 4.340 -0.001 0.000 0.289 143 L C -0.438 176.505 176.870 0.121 0.000 1.046 143 L CA 0.271 55.223 54.840 0.187 0.000 0.816 143 L CB 0.874 43.088 42.059 0.259 0.000 1.197 143 L HN 0.538 nan 8.230 nan 0.000 0.427 144 V N 6.116 126.094 119.914 0.105 0.000 2.304 144 V HA 0.416 4.536 4.120 -0.001 0.000 0.269 144 V C 0.134 176.332 176.094 0.173 0.000 1.036 144 V CA -0.588 61.739 62.300 0.045 0.000 0.840 144 V CB 0.697 32.513 31.823 -0.012 0.000 1.036 144 V HN 0.730 nan 8.190 nan 0.000 0.466 145 K N 3.153 123.626 120.400 0.120 0.000 2.316 145 K HA 0.462 4.781 4.320 -0.001 0.000 0.251 145 K C -0.901 175.804 176.600 0.175 0.000 0.934 145 K CA -0.547 55.853 56.287 0.189 0.000 0.802 145 K CB 1.296 33.938 32.500 0.236 0.000 1.171 145 K HN 0.576 nan 8.250 nan 0.000 0.426 146 D N 2.064 122.552 120.400 0.147 0.000 2.778 146 D HA -0.201 4.439 4.640 -0.001 0.000 0.246 146 D C -1.351 175.029 176.300 0.134 0.000 1.107 146 D CA 1.249 55.303 54.000 0.090 0.000 0.732 146 D CB -1.443 39.410 40.800 0.089 0.000 1.055 146 D HN 0.507 nan 8.370 nan 0.000 0.429 147 Y N -1.463 118.872 120.300 0.058 0.000 2.562 147 Y HA 0.818 5.368 4.550 0.000 0.000 0.343 147 Y C -0.995 175.049 175.900 0.240 0.000 1.025 147 Y CA -1.755 56.340 58.100 -0.007 0.000 1.082 147 Y CB 1.621 39.887 38.460 -0.323 0.000 1.264 147 Y HN -0.030 nan 8.280 nan 0.000 0.478 148 F N 3.577 123.658 119.950 0.218 0.000 2.654 148 F HA 0.646 5.173 4.527 0.000 0.000 0.314 148 F C -3.063 172.971 175.800 0.390 0.000 1.116 148 F CA -2.101 56.070 58.000 0.286 0.000 1.017 148 F CB 2.340 41.446 39.000 0.176 0.000 1.285 148 F HN 0.451 nan 8.300 nan 0.000 0.448 149 P HA 0.250 nan 4.420 nan 0.000 0.310 149 P C -0.925 176.331 177.300 -0.073 0.000 1.309 149 P CA -0.292 62.334 63.100 -0.791 0.000 0.769 149 P CB 1.074 32.234 31.700 -0.901 0.000 1.327 150 E N 0.136 120.172 120.200 -0.274 0.000 2.422 150 E HA 0.140 4.489 4.350 -0.001 0.000 0.260 150 E C -1.814 174.760 176.600 -0.043 0.000 1.108 150 E CA -0.716 55.610 56.400 -0.124 0.000 0.943 150 E CB -0.512 28.991 29.700 -0.329 0.000 0.961 150 E HN 0.422 nan 8.360 nan 0.000 0.443 151 P HA 0.249 nan 4.420 nan 0.000 0.288 151 P C -0.895 176.431 177.300 0.044 0.000 1.297 151 P CA -0.626 62.490 63.100 0.027 0.000 0.864 151 P CB 1.064 32.761 31.700 -0.006 0.000 1.237 152 V N -2.974 116.888 119.914 -0.086 0.000 2.628 152 V HA 0.798 4.917 4.120 -0.001 0.000 0.306 152 V C -0.072 175.965 176.094 -0.095 0.000 1.045 152 V CA -0.664 61.533 62.300 -0.171 0.000 0.905 152 V CB 0.955 32.495 31.823 -0.471 0.000 0.997 152 V HN 0.730 nan 8.190 nan 0.000 0.436 153 T N 1.337 115.844 114.554 -0.078 0.000 2.829 153 T HA 0.839 5.189 4.350 -0.001 0.000 0.282 153 T C -0.299 174.351 174.700 -0.082 0.000 0.990 153 T CA -0.552 61.515 62.100 -0.055 0.000 1.028 153 T CB 1.509 70.354 68.868 -0.039 0.000 0.951 153 T HN 0.820 nan 8.240 nan 0.000 0.460 163 S N -0.157 115.565 115.700 0.038 0.000 3.533 163 S HA -0.180 4.290 4.470 -0.001 0.000 0.347 163 S C 1.334 175.954 174.600 0.033 0.000 1.101 163 S CA 1.855 60.066 58.200 0.018 0.000 1.009 163 S CB -1.286 61.920 63.200 0.011 0.000 0.916 163 S HN 1.129 nan 8.310 nan 0.000 0.496 164 G N -0.553 108.283 108.800 0.059 0.000 2.195 164 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.246 164 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.246 164 G C 0.911 175.851 174.900 0.066 0.000 0.984 164 G CA 0.893 46.031 45.100 0.063 0.000 0.633 164 G HN 1.665 nan 8.290 nan 0.000 0.525 165 A N -0.852 122.008 122.820 0.066 0.000 2.015 165 A HA 0.483 4.803 4.320 -0.001 0.000 0.219 165 A C 1.255 178.879 177.584 0.066 0.000 1.163 165 A CA 1.749 53.819 52.037 0.055 0.000 0.646 165 A CB 0.013 19.040 19.000 0.044 0.000 0.806 165 A HN 1.320 nan 8.150 nan 0.000 0.448 166 L N 0.844 122.132 121.223 0.108 0.000 2.277 166 L HA 0.462 4.801 4.340 -0.001 0.000 0.284 166 L C 0.902 177.826 176.870 0.090 0.000 1.028 166 L CA 0.818 55.720 54.840 0.104 0.000 0.835 166 L CB 1.316 43.472 42.059 0.162 0.000 1.215 166 L HN 0.300 nan 8.230 nan 0.000 0.425 167 T N -1.209 113.364 114.554 0.031 0.000 3.028 167 T HA 0.200 4.550 4.350 -0.001 0.000 0.250 167 T C 0.804 175.469 174.700 -0.058 0.000 0.979 167 T CA 0.082 62.184 62.100 0.004 0.000 1.004 167 T CB -0.171 68.703 68.868 0.010 0.000 1.120 167 T HN 0.404 nan 8.240 nan 0.000 0.482 168 S N 1.650 117.317 115.700 -0.055 0.000 2.563 168 S HA 0.484 4.953 4.470 -0.001 0.000 0.294 168 S C 1.035 175.551 174.600 -0.139 0.000 1.279 168 S CA 0.686 58.836 58.200 -0.083 0.000 1.069 168 S CB -0.472 62.697 63.200 -0.052 0.000 0.828 168 S HN 1.215 nan 8.310 nan 0.000 0.497 172 H N 1.852 120.879 119.070 -0.072 0.000 2.823 172 H HA 0.509 5.065 4.556 -0.001 0.000 0.332 172 H C -0.601 174.655 175.328 -0.120 0.000 0.980 172 H CA -0.418 55.516 56.048 -0.190 0.000 1.286 172 H CB 2.280 31.813 29.762 -0.382 0.000 1.541 172 H HN 0.582 nan 8.280 nan 0.000 0.521 173 T N 4.922 119.488 114.554 0.020 0.000 2.733 173 T HA 0.280 4.629 4.350 -0.001 0.000 0.294 173 T C 0.398 175.087 174.700 -0.019 0.000 0.956 173 T CA -0.419 61.742 62.100 0.102 0.000 0.987 173 T CB 0.034 68.979 68.868 0.127 0.000 0.920 173 T HN 0.180 nan 8.240 nan 0.000 0.470 174 F N 3.788 123.822 119.950 0.139 0.000 2.382 174 F HA 0.364 4.890 4.527 -0.001 0.000 0.331 174 F C -1.557 174.306 175.800 0.105 0.000 1.121 174 F CA -2.321 55.743 58.000 0.107 0.000 1.183 174 F CB 0.112 39.170 39.000 0.097 0.000 1.207 174 F HN 0.346 nan 8.300 nan 0.000 0.555 175 P HA 0.073 nan 4.420 nan 0.000 0.264 175 P C -0.841 176.592 177.300 0.222 0.000 1.183 175 P CA -0.179 63.037 63.100 0.192 0.000 0.763 175 P CB 0.306 32.102 31.700 0.159 0.000 0.807 176 A N 3.108 126.052 122.820 0.207 0.000 2.445 176 A HA 0.308 4.627 4.320 -0.001 0.000 0.242 176 A C -0.012 177.722 177.584 0.249 0.000 1.075 176 A CA -0.025 52.162 52.037 0.249 0.000 0.777 176 A CB 0.114 19.263 19.000 0.248 0.000 1.013 176 A HN 0.403 nan 8.150 nan 0.000 0.493 177 V N 2.361 122.416 119.914 0.236 0.000 2.628 177 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 177 V C -0.544 175.613 176.094 0.105 0.000 1.045 177 V CA -0.605 61.791 62.300 0.161 0.000 0.905 177 V CB 1.656 33.533 31.823 0.091 0.000 0.997 177 V HN 0.816 nan 8.190 nan 0.000 0.436 178 L N 5.253 126.463 121.223 -0.021 0.000 2.257 178 L HA 0.469 4.809 4.340 -0.001 0.000 0.290 178 L C 0.167 176.917 176.870 -0.200 0.000 1.044 178 L CA 0.457 55.104 54.840 -0.321 0.000 0.810 178 L CB 1.035 42.877 42.059 -0.362 0.000 1.193 178 L HN 0.704 nan 8.230 nan 0.000 0.425 179 Q N 2.140 121.812 119.800 -0.214 0.000 2.317 179 Q HA 0.420 4.759 4.340 -0.001 0.000 0.229 179 Q C 0.495 176.418 176.000 -0.127 0.000 0.984 179 Q CA -0.367 55.360 55.803 -0.126 0.000 0.911 179 Q CB 0.876 29.556 28.738 -0.096 0.000 1.217 179 Q HN 0.842 nan 8.270 nan 0.000 0.501 183 G N 1.532 110.225 108.800 -0.179 0.000 2.176 183 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.253 183 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.253 183 G C -0.131 174.588 174.900 -0.302 0.000 0.979 183 G CA 0.347 45.299 45.100 -0.248 0.000 0.641 183 G HN 0.713 nan 8.290 nan 0.000 0.530 184 L N -0.332 120.749 121.223 -0.237 0.000 2.344 184 L HA 0.716 5.056 4.340 -0.001 0.000 0.272 184 L C 0.561 177.247 176.870 -0.307 0.000 1.035 184 L CA -1.533 53.204 54.840 -0.170 0.000 0.807 184 L CB 0.930 42.945 42.059 -0.074 0.000 1.237 184 L HN 0.071 nan 8.230 nan 0.000 0.442 185 Y N 0.063 120.181 120.300 -0.303 0.000 2.374 185 Y HA 0.491 5.041 4.550 -0.000 0.000 0.322 185 Y C 0.510 176.109 175.900 -0.501 0.000 1.275 185 Y CA 0.002 57.802 58.100 -0.500 0.000 1.307 185 Y CB 1.815 39.745 38.460 -0.884 0.000 1.282 185 Y HN 0.459 nan 8.280 nan 0.000 0.509 186 S N 1.635 117.323 115.700 -0.020 0.000 2.535 186 S HA 0.726 5.196 4.470 -0.001 0.000 0.272 186 S C -2.032 172.715 174.600 0.245 0.000 1.149 186 S CA -0.648 57.642 58.200 0.151 0.000 0.888 186 S CB 0.716 63.975 63.200 0.099 0.000 1.110 186 S HN 0.616 nan 8.310 nan 0.000 0.463 187 L N 1.937 123.342 121.223 0.303 0.000 2.469 187 L HA 1.007 5.347 4.340 -0.001 0.000 0.256 187 L C -0.895 176.107 176.870 0.220 0.000 1.006 187 L CA -0.358 54.640 54.840 0.265 0.000 0.832 187 L CB 1.759 44.001 42.059 0.306 0.000 1.421 187 L HN 0.627 nan 8.230 nan 0.000 0.410 188 S N 0.458 116.299 115.700 0.236 0.000 2.568 188 S HA 0.886 5.355 4.470 -0.001 0.000 0.293 188 S C -0.638 174.196 174.600 0.391 0.000 1.089 188 S CA -0.479 57.867 58.200 0.244 0.000 0.945 188 S CB 1.564 64.844 63.200 0.133 0.000 1.077 188 S HN 1.048 nan 8.310 nan 0.000 0.485 189 S N 0.770 116.702 115.700 0.387 0.000 2.532 189 S HA 0.761 5.230 4.470 -0.001 0.000 0.299 189 S C -0.707 174.213 174.600 0.534 0.000 1.105 189 S CA -0.485 58.008 58.200 0.488 0.000 1.018 189 S CB 0.787 64.264 63.200 0.461 0.000 1.021 189 S HN 1.588 nan 8.310 nan 0.000 0.483 190 V N 2.089 122.251 119.914 0.414 0.000 2.962 190 V HA 0.945 5.065 4.120 -0.001 0.000 0.313 190 V C -1.094 174.914 176.094 -0.142 0.000 1.099 190 V CA -0.719 61.687 62.300 0.178 0.000 0.971 190 V CB 1.677 33.649 31.823 0.248 0.000 1.028 190 V HN 0.584 nan 8.190 nan 0.000 0.430 191 V N 2.192 121.864 119.914 -0.403 0.000 2.588 191 V HA 0.732 4.851 4.120 -0.001 0.000 0.304 191 V C 0.239 176.136 176.094 -0.328 0.000 1.042 191 V CA 0.138 62.125 62.300 -0.521 0.000 0.877 191 V CB 1.984 33.271 31.823 -0.894 0.000 0.996 191 V HN 1.241 nan 8.190 nan 0.000 0.425 192 T N 1.505 115.925 114.554 -0.223 0.000 2.859 192 T HA 0.864 5.213 4.350 -0.001 0.000 0.281 192 T C -0.518 174.092 174.700 -0.151 0.000 1.005 192 T CA -0.672 61.337 62.100 -0.151 0.000 1.025 192 T CB 1.712 70.543 68.868 -0.060 0.000 0.977 192 T HN 1.077 nan 8.240 nan 0.000 0.458 193 V N -1.112 118.725 119.914 -0.128 0.000 3.007 193 V HA 0.782 4.902 4.120 -0.001 0.000 0.311 193 V C -3.209 172.858 176.094 -0.046 0.000 1.120 193 V CA -3.299 58.953 62.300 -0.079 0.000 0.980 193 V CB 1.572 33.351 31.823 -0.072 0.000 1.033 193 V HN 0.686 nan 8.190 nan 0.000 0.429 194 P HA 0.205 nan 4.420 nan 0.000 0.264 194 P C 0.973 178.269 177.300 -0.006 0.000 1.193 194 P CA 0.435 63.529 63.100 -0.010 0.000 0.763 194 P CB 0.840 32.539 31.700 -0.002 0.000 0.810 195 S N 1.806 117.502 115.700 -0.007 0.000 2.368 195 S HA -0.188 4.281 4.470 -0.001 0.000 0.226 195 S C 1.809 176.414 174.600 0.008 0.000 1.044 195 S CA 1.988 60.186 58.200 -0.004 0.000 1.062 195 S CB -0.858 62.340 63.200 -0.003 0.000 0.931 195 S HN 0.519 nan 8.310 nan 0.000 0.440 196 S N 1.281 116.987 115.700 0.010 0.000 2.507 196 S HA -0.033 4.437 4.470 -0.001 0.000 0.235 196 S C 1.875 176.491 174.600 0.025 0.000 0.988 196 S CA 0.890 59.100 58.200 0.016 0.000 0.944 196 S CB -0.271 62.936 63.200 0.012 0.000 0.762 196 S HN 0.734 nan 8.310 nan 0.000 0.526 197 S N 0.503 116.223 115.700 0.032 0.000 2.575 197 S HA 0.190 4.660 4.470 -0.001 0.000 0.215 197 S C 1.435 176.091 174.600 0.093 0.000 0.966 197 S CA -0.249 57.982 58.200 0.052 0.000 0.911 197 S CB -0.175 63.056 63.200 0.051 0.000 0.780 197 S HN 0.255 nan 8.310 nan 0.000 0.514 198 L N 2.990 124.263 121.223 0.084 0.000 1.970 198 L HA 0.151 4.491 4.340 -0.001 0.000 0.212 198 L C 2.380 179.359 176.870 0.183 0.000 1.071 198 L CA 2.324 57.241 54.840 0.128 0.000 0.751 198 L CB -1.395 40.701 42.059 0.062 0.000 0.889 198 L HN 0.451 nan 8.230 nan 0.000 0.432 199 G N -1.914 106.948 108.800 0.105 0.000 2.776 199 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.209 199 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.209 199 G C 0.829 175.756 174.900 0.045 0.000 1.145 199 G CA 0.680 45.828 45.100 0.081 0.000 0.791 199 G HN 0.410 nan 8.290 nan 0.000 0.530 206 Y N 2.049 122.426 120.300 0.129 0.000 2.326 206 Y HA 0.743 5.293 4.550 -0.001 0.000 0.331 206 Y C 0.009 176.092 175.900 0.305 0.000 0.962 206 Y CA -1.094 57.150 58.100 0.240 0.000 1.167 206 Y CB 1.017 39.601 38.460 0.208 0.000 1.148 206 Y HN 0.436 nan 8.280 nan 0.000 0.463 207 I N 4.078 124.892 120.570 0.407 0.000 2.418 207 I HA 0.371 4.540 4.170 -0.001 0.000 0.287 207 I C -0.463 175.632 176.117 -0.037 0.000 1.008 207 I CA -0.917 60.488 61.300 0.175 0.000 1.104 207 I CB 1.284 39.326 38.000 0.070 0.000 1.264 207 I HN 0.724 nan 8.210 nan 0.000 0.438 208 c N 3.340 121.662 118.600 -0.463 0.000 2.369 208 c HA 0.581 5.150 4.570 -0.001 0.000 0.358 208 c C -0.137 173.655 174.090 -0.496 0.000 1.274 208 c CA -0.741 54.972 56.329 -1.026 0.000 1.935 208 c CB -0.540 40.959 42.510 -1.686 0.000 2.431 208 c HN 0.791 nan 8.230 nan 0.000 0.545 209 N N 2.128 120.577 118.700 -0.419 0.000 2.424 209 N HA 0.601 5.341 4.740 -0.001 0.000 0.271 209 N C -1.111 174.259 175.510 -0.234 0.000 0.985 209 N CA -0.471 52.435 53.050 -0.239 0.000 0.921 209 N CB 1.814 40.209 38.487 -0.153 0.000 1.149 209 N HN 0.648 nan 8.380 nan 0.000 0.492 210 V N 2.131 121.932 119.914 -0.188 0.000 2.444 210 V HA 0.418 4.537 4.120 -0.001 0.000 0.294 210 V C -0.521 175.500 176.094 -0.121 0.000 1.022 210 V CA -0.769 61.428 62.300 -0.171 0.000 0.850 210 V CB 1.346 33.055 31.823 -0.190 0.000 0.992 210 V HN 0.661 nan 8.190 nan 0.000 0.426 211 N N 2.494 121.134 118.700 -0.101 0.000 2.321 211 N HA 0.388 5.127 4.740 -0.001 0.000 0.299 211 N C -1.040 174.453 175.510 -0.028 0.000 1.048 211 N CA -0.469 52.544 53.050 -0.062 0.000 0.836 211 N CB 1.427 39.879 38.487 -0.058 0.000 1.269 211 N HN 0.826 nan 8.380 nan 0.000 0.486 212 H N 3.525 122.517 119.070 -0.129 0.000 2.953 212 H HA 0.226 4.781 4.556 -0.001 0.000 0.290 212 H C 0.179 175.462 175.328 -0.076 0.000 1.113 212 H CA -0.289 55.679 56.048 -0.132 0.000 1.454 212 H CB 0.831 30.500 29.762 -0.156 0.000 1.525 212 H HN 0.579 nan 8.280 nan 0.000 0.505 213 K N 2.822 123.054 120.400 -0.280 0.000 2.032 213 K HA -0.083 4.237 4.320 -0.001 0.000 0.209 213 K C -1.001 175.420 176.600 -0.298 0.000 1.048 213 K CA 1.319 57.469 56.287 -0.228 0.000 0.927 213 K CB -0.680 31.727 32.500 -0.153 0.000 0.712 213 K HN 0.448 nan 8.250 nan 0.000 0.441 214 P HA -0.146 nan 4.420 nan 0.000 0.218 214 P C 1.059 178.236 177.300 -0.206 0.000 1.148 214 P CA 1.508 64.404 63.100 -0.341 0.000 0.822 214 P CB 0.049 31.514 31.700 -0.392 0.000 0.784 215 S N -3.289 112.280 115.700 -0.218 0.000 2.554 215 S HA 0.149 4.618 4.470 -0.001 0.000 0.226 215 S C 0.719 175.330 174.600 0.017 0.000 0.980 215 S CA -0.390 57.829 58.200 0.032 0.000 0.939 215 S CB -0.959 62.395 63.200 0.256 0.000 0.832 215 S HN -0.056 nan 8.310 nan 0.000 0.486 216 N N 1.643 120.316 118.700 -0.046 0.000 2.721 216 N HA -0.118 4.622 4.740 -0.001 0.000 0.249 216 N C -1.096 174.413 175.510 -0.002 0.000 1.072 216 N CA 1.267 54.300 53.050 -0.029 0.000 0.710 216 N CB -1.662 36.813 38.487 -0.020 0.000 0.993 216 N HN 0.571 nan 8.380 nan 0.000 0.547 217 T N 1.236 115.804 114.554 0.023 0.000 2.733 217 T HA 0.314 4.664 4.350 -0.001 0.000 0.294 217 T C 0.539 175.235 174.700 -0.006 0.000 0.956 217 T CA -0.200 61.914 62.100 0.024 0.000 0.987 217 T CB 1.617 70.522 68.868 0.062 0.000 0.920 217 T HN 0.008 nan 8.240 nan 0.000 0.470 218 K N 2.601 122.987 120.400 -0.024 0.000 2.376 218 K HA 0.685 5.005 4.320 -0.001 0.000 0.257 218 K C -1.261 175.308 176.600 -0.051 0.000 0.939 218 K CA -0.732 55.530 56.287 -0.041 0.000 0.809 218 K CB 2.063 34.540 32.500 -0.037 0.000 1.121 218 K HN 0.296 nan 8.250 nan 0.000 0.425 219 V N 2.843 122.713 119.914 -0.072 0.000 2.686 219 V HA 0.246 4.366 4.120 -0.001 0.000 0.306 219 V C -1.265 174.772 176.094 -0.096 0.000 1.065 219 V CA -0.988 61.264 62.300 -0.080 0.000 0.894 219 V CB 2.166 33.930 31.823 -0.099 0.000 1.004 219 V HN 0.710 nan 8.190 nan 0.000 0.424 220 D N 3.617 123.971 120.400 -0.077 0.000 2.414 220 D HA 0.442 5.081 4.640 -0.001 0.000 0.232 220 D C -0.426 175.837 176.300 -0.062 0.000 1.070 220 D CA -0.484 53.468 54.000 -0.080 0.000 0.839 220 D CB 2.128 42.896 40.800 -0.053 0.000 1.079 220 D HN 0.329 nan 8.370 nan 0.000 0.521 221 K N 1.673 122.025 120.400 -0.080 0.000 2.339 221 K HA 0.220 4.540 4.320 -0.001 0.000 0.264 221 K C -0.426 176.183 176.600 0.015 0.000 0.986 221 K CA -0.709 55.557 56.287 -0.034 0.000 0.866 221 K CB 1.154 33.624 32.500 -0.049 0.000 1.103 221 K HN 0.066 nan 8.250 nan 0.000 0.441 222 K N 3.532 123.965 120.400 0.055 0.000 2.322 222 K HA 0.230 4.550 4.320 -0.001 0.000 0.283 222 K C -0.619 176.072 176.600 0.151 0.000 1.042 222 K CA -0.491 55.861 56.287 0.109 0.000 0.958 222 K CB 0.642 33.193 32.500 0.085 0.000 0.984 222 K HN 0.359 nan 8.250 nan 0.000 0.473 227 P HA -0.087 nan 4.420 nan 0.000 0.252 227 P C -0.975 176.359 177.300 0.057 0.000 1.147 227 P CA 0.988 64.133 63.100 0.075 0.000 0.779 227 P CB 0.291 32.041 31.700 0.083 0.000 0.733 228 K N 0.000 120.426 120.400 0.044 0.000 2.780 228 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 228 K CA 0.000 56.308 56.287 0.035 0.000 0.838 228 K CB 0.000 32.523 32.500 0.038 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543