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 1lo0_1_Y DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFSFR NYGMSWVRQT PEKRLEWVAS DATA SEQUENCE ISYXXXGGLI YYPDSIKGRF TISRDIAQNI LYLQMSSLRS EDTAMYHcIR DATA SEQUENCE GDSVWFTFWG QGTLVTVSAA KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST QVDKKIEPRG P 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 0.000 176.575 176.600 -0.042 0.000 1.382 1 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 V N 3.237 123.085 119.914 -0.109 0.000 2.617 2 V HA 0.079 4.199 4.120 0.000 0.000 0.304 2 V C 0.294 176.339 176.094 -0.082 0.000 1.040 2 V CA 0.655 62.897 62.300 -0.097 0.000 1.149 2 V CB 0.593 32.151 31.823 -0.441 0.000 0.914 2 V HN 0.691 nan 8.190 nan 0.000 0.487 3 K N 5.003 125.512 120.400 0.181 0.000 2.525 3 K HA 0.670 4.990 4.320 0.000 0.000 0.254 3 K C -1.879 174.953 176.600 0.386 0.000 0.934 3 K CA -0.786 55.671 56.287 0.282 0.000 0.802 3 K CB 1.817 34.404 32.500 0.145 0.000 1.295 3 K HN 0.581 nan 8.250 nan 0.000 0.433 4 L N 4.049 125.522 121.223 0.417 0.000 2.441 4 L HA 0.484 4.824 4.340 0.000 0.000 0.270 4 L C -1.220 175.747 176.870 0.160 0.000 0.973 4 L CA -1.113 53.890 54.840 0.272 0.000 0.842 4 L CB 2.121 44.320 42.059 0.233 0.000 1.239 4 L HN 0.307 nan 8.230 nan 0.000 0.406 5 V N 2.230 122.215 119.914 0.119 0.000 2.409 5 V HA 0.319 4.439 4.120 0.000 0.000 0.290 5 V C -0.424 175.731 176.094 0.103 0.000 1.017 5 V CA -0.758 61.601 62.300 0.099 0.000 0.841 5 V CB 1.730 33.603 31.823 0.084 0.000 1.003 5 V HN 0.643 nan 8.190 nan 0.000 0.426 6 E N 2.836 123.109 120.200 0.121 0.000 2.283 6 E HA 0.651 5.001 4.350 0.000 0.000 0.278 6 E C 0.073 176.757 176.600 0.139 0.000 1.027 6 E CA -0.138 56.374 56.400 0.187 0.000 0.843 6 E CB 1.405 31.260 29.700 0.258 0.000 1.062 6 E HN 0.831 nan 8.360 nan 0.000 0.401 7 S N 0.528 116.314 115.700 0.142 0.000 2.661 7 S HA 0.805 5.275 4.470 0.000 0.000 0.285 7 S C 0.778 175.413 174.600 0.058 0.000 1.138 7 S CA -0.400 57.851 58.200 0.085 0.000 0.855 7 S CB 1.789 65.034 63.200 0.075 0.000 1.136 7 S HN 0.863 nan 8.310 nan 0.000 0.484 8 G N -0.155 108.658 108.800 0.022 0.000 2.254 8 G HA2 -0.036 3.925 3.960 0.000 0.000 0.225 8 G HA3 -0.036 3.925 3.960 0.000 0.000 0.225 8 G C 0.688 175.553 174.900 -0.058 0.000 1.003 8 G CA 0.064 45.153 45.100 -0.020 0.000 0.622 8 G HN 1.596 nan 8.290 nan 0.000 0.507 9 G N 0.258 109.030 108.800 -0.047 0.000 2.559 9 G HA2 0.645 4.605 3.960 0.000 0.000 0.235 9 G HA3 0.645 4.605 3.960 0.000 0.000 0.235 9 G C 0.630 175.510 174.900 -0.033 0.000 1.266 9 G CA 1.287 46.353 45.100 -0.056 0.000 0.847 9 G HN 1.809 nan 8.290 nan 0.000 0.583 10 G N -0.501 108.282 108.800 -0.028 0.000 2.317 10 G HA2 0.475 4.435 3.960 0.000 0.000 0.293 10 G HA3 0.475 4.435 3.960 0.000 0.000 0.293 10 G C -1.449 173.460 174.900 0.015 0.000 1.287 10 G CA -0.614 44.484 45.100 -0.005 0.000 0.850 10 G HN 1.154 nan 8.290 nan 0.000 0.515 11 L N 0.417 121.666 121.223 0.043 0.000 2.380 11 L HA 0.794 5.134 4.340 0.000 0.000 0.273 11 L C -0.023 176.880 176.870 0.055 0.000 1.138 11 L CA -0.421 54.472 54.840 0.089 0.000 0.832 11 L CB 1.329 43.479 42.059 0.152 0.000 1.124 11 L HN 1.083 nan 8.230 nan 0.000 0.454 12 V N 5.645 125.594 119.914 0.057 0.000 2.777 12 V HA 0.433 4.553 4.120 0.000 0.000 0.306 12 V C -0.808 175.301 176.094 0.025 0.000 1.112 12 V CA -0.847 61.465 62.300 0.019 0.000 0.917 12 V CB 2.039 33.849 31.823 -0.021 0.000 1.018 12 V HN 0.926 nan 8.190 nan 0.000 0.426 13 K N 6.000 126.403 120.400 0.007 0.000 2.295 13 K HA 0.489 4.809 4.320 0.000 0.000 0.270 13 K C -2.668 173.929 176.600 -0.005 0.000 1.011 13 K CA -1.385 54.899 56.287 -0.006 0.000 0.953 13 K CB 0.134 32.624 32.500 -0.017 0.000 0.956 13 K HN 0.411 nan 8.250 nan 0.000 0.477 14 P HA -0.085 nan 4.420 nan 0.000 0.266 14 P C 0.732 178.030 177.300 -0.005 0.000 1.193 14 P CA 1.209 64.309 63.100 -0.000 0.000 0.770 14 P CB 0.451 32.147 31.700 -0.008 0.000 0.836 15 G N 1.124 109.926 108.800 0.003 0.000 2.245 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 15 G C 0.749 175.643 174.900 -0.010 0.000 0.985 15 G CA 0.156 45.255 45.100 -0.002 0.000 0.625 15 G HN 0.908 nan 8.290 nan 0.000 0.536 16 G N -0.334 108.457 108.800 -0.015 0.000 2.684 16 G HA2 0.508 4.468 3.960 0.000 0.000 0.255 16 G HA3 0.508 4.468 3.960 0.000 0.000 0.255 16 G C 0.152 175.023 174.900 -0.048 0.000 1.219 16 G CA 0.877 45.960 45.100 -0.029 0.000 0.901 16 G HN 0.903 nan 8.290 nan 0.000 0.548 17 S N -1.255 114.405 115.700 -0.066 0.000 2.607 17 S HA 0.709 5.179 4.470 0.000 0.000 0.303 17 S C -1.053 173.470 174.600 -0.128 0.000 1.086 17 S CA -0.416 57.722 58.200 -0.102 0.000 0.995 17 S CB 1.734 64.881 63.200 -0.088 0.000 1.084 17 S HN 0.676 nan 8.310 nan 0.000 0.507 18 L N 1.927 123.037 121.223 -0.189 0.000 2.545 18 L HA 0.544 4.884 4.340 0.000 0.000 0.258 18 L C -1.568 175.150 176.870 -0.254 0.000 0.942 18 L CA -0.310 54.407 54.840 -0.205 0.000 0.855 18 L CB 1.794 43.712 42.059 -0.236 0.000 1.374 18 L HN 0.574 nan 8.230 nan 0.000 0.411 19 K N 5.111 125.397 120.400 -0.190 0.000 2.358 19 K HA 0.603 4.923 4.320 0.000 0.000 0.260 19 K C -1.626 174.888 176.600 -0.144 0.000 0.956 19 K CA -0.556 55.629 56.287 -0.171 0.000 0.834 19 K CB 1.001 33.443 32.500 -0.097 0.000 1.102 19 K HN 0.763 nan 8.250 nan 0.000 0.431 20 L N 2.118 123.210 121.223 -0.218 0.000 2.334 20 L HA 0.442 4.782 4.340 0.000 0.000 0.275 20 L C 0.007 176.930 176.870 0.089 0.000 1.036 20 L CA -0.747 53.987 54.840 -0.177 0.000 0.807 20 L CB 1.890 43.637 42.059 -0.520 0.000 1.231 20 L HN 0.588 nan 8.230 nan 0.000 0.438 21 S N 0.377 116.195 115.700 0.196 0.000 2.568 21 S HA 0.538 5.008 4.470 0.000 0.000 0.293 21 S C -1.251 173.511 174.600 0.270 0.000 1.089 21 S CA -0.583 57.757 58.200 0.234 0.000 0.945 21 S CB 2.175 65.491 63.200 0.192 0.000 1.077 21 S HN 0.706 nan 8.310 nan 0.000 0.485 22 c N 2.809 121.497 118.600 0.147 0.000 2.571 22 c HA 0.766 5.336 4.570 0.000 0.000 0.343 22 c C -0.111 174.005 174.090 0.044 0.000 1.082 22 c CA -0.441 55.955 56.329 0.111 0.000 1.339 22 c CB -0.985 41.530 42.510 0.009 0.000 1.893 22 c HN 0.984 nan 8.230 nan 0.000 0.445 23 A N 4.787 127.631 122.820 0.039 0.000 2.302 23 A HA 0.750 5.070 4.320 0.000 0.000 0.295 23 A C 0.461 178.053 177.584 0.014 0.000 1.235 23 A CA 0.332 52.366 52.037 -0.005 0.000 0.876 23 A CB 0.380 19.376 19.000 -0.006 0.000 1.133 23 A HN 1.716 nan 8.150 nan 0.000 0.533 24 A N 2.525 125.311 122.820 -0.057 0.000 2.269 24 A HA 0.865 5.185 4.320 0.000 0.000 0.319 24 A C 0.276 177.694 177.584 -0.277 0.000 1.110 24 A CA -0.363 51.617 52.037 -0.093 0.000 0.847 24 A CB 0.795 19.708 19.000 -0.145 0.000 1.161 24 A HN 1.103 nan 8.150 nan 0.000 0.497 25 S N -1.631 113.920 115.700 -0.249 0.000 2.547 25 S HA 0.630 5.100 4.470 0.000 0.000 0.270 25 S C 0.417 174.945 174.600 -0.120 0.000 1.150 25 S CA 0.141 58.212 58.200 -0.216 0.000 0.850 25 S CB 1.600 64.757 63.200 -0.070 0.000 1.118 25 S HN 2.459 nan 8.310 nan 0.000 0.461 26 G N 0.704 109.440 108.800 -0.108 0.000 2.176 26 G HA2 -0.194 3.766 3.960 0.000 0.000 0.253 26 G HA3 -0.194 3.766 3.960 0.000 0.000 0.253 26 G C -0.192 174.788 174.900 0.133 0.000 0.979 26 G CA 0.850 45.966 45.100 0.027 0.000 0.641 26 G HN 1.531 nan 8.290 nan 0.000 0.530 27 F N -1.282 118.636 119.950 -0.055 0.000 2.779 27 F HA 0.848 5.375 4.527 0.000 0.000 0.316 27 F C -0.504 175.324 175.800 0.048 0.000 1.164 27 F CA -1.049 56.956 58.000 0.009 0.000 0.924 27 F CB 1.069 39.981 39.000 -0.146 0.000 1.348 27 F HN 0.518 nan 8.300 nan 0.000 0.467 28 S N 0.350 116.206 115.700 0.260 0.000 2.503 28 S HA 0.545 5.016 4.470 0.000 0.000 0.301 28 S C 0.035 174.960 174.600 0.542 0.000 1.087 28 S CA -0.565 57.725 58.200 0.149 0.000 1.042 28 S CB 0.672 63.955 63.200 0.139 0.000 1.043 28 S HN 0.551 nan 8.310 nan 0.000 0.489 29 F N 2.556 122.625 119.950 0.199 0.000 2.451 29 F HA 0.185 4.712 4.527 0.000 0.000 0.299 29 F C 2.306 178.261 175.800 0.258 0.000 1.101 29 F CA 0.503 58.662 58.000 0.266 0.000 1.436 29 F CB -0.567 38.523 39.000 0.150 0.000 1.074 29 F HN 0.614 nan 8.300 nan 0.000 0.553 30 R N 0.009 120.748 120.500 0.398 0.000 2.236 30 R HA 0.000 4.341 4.340 0.000 0.000 0.208 30 R C 1.242 177.734 176.300 0.320 0.000 1.036 30 R CA 0.538 56.824 56.100 0.309 0.000 1.001 30 R CB 0.016 30.442 30.300 0.210 0.000 0.896 30 R HN 0.169 nan 8.270 nan 0.000 0.464 31 N N -1.110 117.763 118.700 0.288 0.000 2.220 31 N HA 0.039 4.779 4.740 0.000 0.000 0.195 31 N C -0.930 174.448 175.510 -0.220 0.000 1.123 31 N CA 0.411 53.465 53.050 0.005 0.000 0.874 31 N CB 0.866 39.321 38.487 -0.054 0.000 0.995 31 N HN 0.029 nan 8.380 nan 0.000 0.498 32 Y N -0.489 119.948 120.300 0.229 0.000 2.562 32 Y HA 0.536 5.087 4.550 0.000 0.000 0.345 32 Y C 0.578 176.549 175.900 0.119 0.000 1.045 32 Y CA -1.313 56.862 58.100 0.124 0.000 1.028 32 Y CB 1.444 39.941 38.460 0.061 0.000 1.297 32 Y HN -0.204 nan 8.280 nan 0.000 0.463 33 G N 2.623 111.535 108.800 0.188 0.000 2.338 33 G HA2 0.557 4.517 3.960 0.000 0.000 0.298 33 G HA3 0.557 4.517 3.960 0.000 0.000 0.298 33 G C -0.781 174.140 174.900 0.035 0.000 1.140 33 G CA -0.588 44.560 45.100 0.081 0.000 0.860 33 G HN 0.276 nan 8.290 nan 0.000 0.470 34 M N 1.022 120.612 119.600 -0.017 0.000 2.508 34 M HA 0.589 5.069 4.480 0.000 0.000 0.327 34 M C -0.104 176.204 176.300 0.012 0.000 1.160 34 M CA -0.734 54.505 55.300 -0.102 0.000 0.980 34 M CB 1.635 34.025 32.600 -0.350 0.000 1.693 34 M HN 0.412 nan 8.290 nan 0.000 0.452 35 S N 0.441 116.121 115.700 -0.032 0.000 2.651 35 S HA 0.719 5.189 4.470 0.000 0.000 0.279 35 S C -1.944 172.565 174.600 -0.153 0.000 1.148 35 S CA -0.746 57.536 58.200 0.137 0.000 0.837 35 S CB 1.796 65.308 63.200 0.519 0.000 1.138 35 S HN 0.661 nan 8.310 nan 0.000 0.478 36 W N 0.983 122.352 121.300 0.114 0.000 2.683 36 W HA 0.705 5.366 4.660 0.000 0.000 0.329 36 W C -1.172 175.331 176.519 -0.027 0.000 1.037 36 W CA -0.490 56.888 57.345 0.056 0.000 1.232 36 W CB 1.578 31.131 29.460 0.156 0.000 1.390 36 W HN 0.356 nan 8.180 nan 0.000 0.465 37 V N 4.330 124.298 119.914 0.089 0.000 2.709 37 V HA 0.590 4.710 4.120 0.000 0.000 0.308 37 V C -0.325 175.816 176.094 0.079 0.000 1.062 37 V CA -1.272 60.983 62.300 -0.076 0.000 0.901 37 V CB 2.009 33.482 31.823 -0.583 0.000 1.003 37 V HN 0.578 nan 8.190 nan 0.000 0.425 38 R N 3.130 123.613 120.500 -0.029 0.000 2.778 38 R HA 0.801 5.141 4.340 0.000 0.000 0.277 38 R C -0.902 175.390 176.300 -0.014 0.000 0.977 38 R CA -0.898 55.099 56.100 -0.172 0.000 0.950 38 R CB 2.208 32.049 30.300 -0.765 0.000 1.165 38 R HN 0.645 nan 8.270 nan 0.000 0.474 39 Q N 1.957 121.782 119.800 0.041 0.000 2.341 39 Q HA 0.229 4.569 4.340 0.000 0.000 0.268 39 Q C -0.802 175.216 176.000 0.030 0.000 1.013 39 Q CA -0.668 55.173 55.803 0.063 0.000 0.798 39 Q CB 1.867 30.678 28.738 0.120 0.000 1.253 39 Q HN 0.823 nan 8.270 nan 0.000 0.457 40 T N 1.140 115.707 114.554 0.023 0.000 2.828 40 T HA 0.275 4.625 4.350 0.000 0.000 0.290 40 T C -1.840 172.890 174.700 0.051 0.000 1.019 40 T CA -1.369 60.752 62.100 0.035 0.000 1.031 40 T CB 0.665 69.552 68.868 0.033 0.000 1.001 40 T HN 0.442 nan 8.240 nan 0.000 0.531 41 P HA -0.102 nan 4.420 nan 0.000 0.217 41 P C 0.961 178.296 177.300 0.058 0.000 1.148 41 P CA 1.063 64.205 63.100 0.071 0.000 0.834 41 P CB -0.029 31.724 31.700 0.089 0.000 0.783 42 E N -0.918 119.312 120.200 0.049 0.000 2.511 42 E HA -0.039 4.311 4.350 0.000 0.000 0.196 42 E C 0.492 177.111 176.600 0.033 0.000 1.066 42 E CA 0.350 56.774 56.400 0.040 0.000 0.871 42 E CB -0.486 29.235 29.700 0.035 0.000 0.863 42 E HN 0.037 nan 8.360 nan 0.000 0.520 43 K N -0.386 120.034 120.400 0.033 0.000 3.379 43 K HA -0.220 4.100 4.320 0.000 0.000 0.300 43 K C -0.075 176.536 176.600 0.019 0.000 1.302 43 K CA 0.437 56.738 56.287 0.024 0.000 0.877 43 K CB -1.915 30.594 32.500 0.015 0.000 1.343 43 K HN 0.274 nan 8.250 nan 0.000 0.488 44 R N 1.172 121.687 120.500 0.025 0.000 2.308 44 R HA 0.381 4.721 4.340 0.000 0.000 0.305 44 R C 0.002 176.321 176.300 0.032 0.000 1.053 44 R CA -0.416 55.700 56.100 0.026 0.000 0.957 44 R CB 0.533 30.849 30.300 0.027 0.000 1.022 44 R HN 0.085 nan 8.270 nan 0.000 0.461 45 L N 4.333 125.581 121.223 0.042 0.000 2.292 45 L HA 0.335 4.675 4.340 0.000 0.000 0.284 45 L C -0.203 176.711 176.870 0.075 0.000 1.065 45 L CA -0.068 54.812 54.840 0.067 0.000 0.806 45 L CB 1.419 43.536 42.059 0.096 0.000 1.175 45 L HN 0.671 nan 8.230 nan 0.000 0.431 46 E N 2.314 122.554 120.200 0.067 0.000 2.256 46 E HA 0.146 4.496 4.350 0.000 0.000 0.268 46 E C -1.572 175.099 176.600 0.119 0.000 0.877 46 E CA -0.772 55.679 56.400 0.085 0.000 0.757 46 E CB 2.211 31.932 29.700 0.036 0.000 1.183 46 E HN 0.405 nan 8.360 nan 0.000 0.418 47 W N 4.607 125.891 121.300 -0.027 0.000 2.266 47 W HA 0.207 4.867 4.660 0.000 0.000 0.317 47 W C -0.309 176.248 176.519 0.063 0.000 1.310 47 W CA -0.111 57.223 57.345 -0.019 0.000 1.207 47 W CB 0.656 30.127 29.460 0.018 0.000 1.199 47 W HN 0.366 nan 8.180 nan 0.000 0.544 48 V N 4.806 124.586 119.914 -0.224 0.000 2.627 48 V HA 0.507 4.627 4.120 0.000 0.000 0.239 48 V C 0.834 176.628 176.094 -0.499 0.000 1.077 48 V CA 1.022 63.200 62.300 -0.203 0.000 1.103 48 V CB -0.920 31.038 31.823 0.225 0.000 0.802 48 V HN 0.774 nan 8.190 nan 0.000 0.482 49 A N -0.224 122.360 122.820 -0.394 0.000 2.567 49 A HA 0.721 5.041 4.320 0.000 0.000 0.291 49 A C -0.847 176.917 177.584 0.299 0.000 1.048 49 A CA 0.207 52.101 52.037 -0.238 0.000 0.661 49 A CB 1.276 20.319 19.000 0.071 0.000 1.288 49 A HN 0.591 nan 8.150 nan 0.000 0.424 50 S N -0.197 115.740 115.700 0.395 0.000 2.556 50 S HA 0.816 5.286 4.470 0.000 0.000 0.271 50 S C -1.004 173.793 174.600 0.329 0.000 1.135 50 S CA -0.482 58.017 58.200 0.499 0.000 0.858 50 S CB 1.578 65.272 63.200 0.823 0.000 1.114 50 S HN 1.900 nan 8.310 nan 0.000 0.468 51 I N 2.322 123.029 120.570 0.229 0.000 2.512 51 I HA 0.497 4.667 4.170 0.000 0.000 0.287 51 I C 0.000 176.186 176.117 0.115 0.000 1.069 51 I CA -0.342 61.038 61.300 0.133 0.000 1.056 51 I CB 1.941 39.973 38.000 0.053 0.000 1.229 51 I HN 1.021 nan 8.210 nan 0.000 0.429 52 S N 6.136 121.914 115.700 0.132 0.000 2.593 52 S HA 0.239 4.709 4.470 0.000 0.000 0.269 52 S C 0.169 174.754 174.600 -0.025 0.000 1.334 52 S CA -0.394 57.847 58.200 0.069 0.000 1.015 52 S CB 0.627 63.865 63.200 0.063 0.000 0.912 52 S HN 0.616 nan 8.310 nan 0.000 0.541 58 G N -0.312 108.380 108.800 -0.180 0.000 2.238 58 G HA2 -0.143 3.818 3.960 0.000 0.000 0.217 58 G HA3 -0.143 3.818 3.960 0.000 0.000 0.217 58 G C 0.305 175.161 174.900 -0.073 0.000 0.996 58 G CA 0.052 45.106 45.100 -0.077 0.000 0.632 58 G HN 0.741 nan 8.290 nan 0.000 0.503 59 L N 1.573 122.741 121.223 -0.092 0.000 2.525 59 L HA 0.459 4.799 4.340 0.000 0.000 0.278 59 L C 0.934 177.681 176.870 -0.205 0.000 1.218 59 L CA 0.720 55.477 54.840 -0.138 0.000 0.878 59 L CB 0.538 42.565 42.059 -0.053 0.000 1.127 59 L HN 0.240 nan 8.230 nan 0.000 0.492 60 I N 3.261 123.577 120.570 -0.423 0.000 2.474 60 I HA 0.375 4.545 4.170 0.000 0.000 0.294 60 I C -1.027 174.645 176.117 -0.742 0.000 1.005 60 I CA -0.743 60.303 61.300 -0.423 0.000 1.113 60 I CB 1.464 39.307 38.000 -0.263 0.000 1.289 60 I HN 0.391 nan 8.210 nan 0.000 0.436 61 Y N 4.888 125.112 120.300 -0.128 0.000 2.477 61 Y HA 0.616 5.166 4.550 0.000 0.000 0.347 61 Y C -0.956 174.796 175.900 -0.248 0.000 0.981 61 Y CA -0.889 57.239 58.100 0.047 0.000 1.033 61 Y CB 1.731 40.453 38.460 0.437 0.000 1.245 61 Y HN 0.318 nan 8.280 nan 0.000 0.455 62 Y N 1.933 122.324 120.300 0.152 0.000 2.562 62 Y HA 0.577 5.127 4.550 0.000 0.000 0.345 62 Y C -2.551 173.212 175.900 -0.227 0.000 1.045 62 Y CA -2.426 55.504 58.100 -0.284 0.000 1.028 62 Y CB 2.246 40.616 38.460 -0.150 0.000 1.297 62 Y HN 0.349 nan 8.280 nan 0.000 0.463 63 P HA 0.162 nan 4.420 nan 0.000 0.282 63 P C -0.382 176.919 177.300 0.002 0.000 1.259 63 P CA -0.314 62.796 63.100 0.016 0.000 0.826 63 P CB 1.510 33.197 31.700 -0.020 0.000 1.064 64 D N 0.047 120.468 120.400 0.036 0.000 2.311 64 D HA -0.126 4.514 4.640 0.000 0.000 0.212 64 D C 1.824 178.084 176.300 -0.068 0.000 0.972 64 D CA 1.495 55.492 54.000 -0.005 0.000 0.887 64 D CB -0.199 40.609 40.800 0.014 0.000 0.915 64 D HN 0.434 nan 8.370 nan 0.000 0.497 65 S N -0.324 115.324 115.700 -0.087 0.000 2.406 65 S HA -0.082 4.388 4.470 0.000 0.000 0.228 65 S C 1.827 176.272 174.600 -0.258 0.000 1.020 65 S CA 0.366 58.483 58.200 -0.139 0.000 0.965 65 S CB 0.026 63.158 63.200 -0.114 0.000 0.798 65 S HN 0.056 nan 8.310 nan 0.000 0.488 66 I N 1.132 121.518 120.570 -0.307 0.000 3.526 66 I HA 0.302 4.472 4.170 0.000 0.000 0.294 66 I C 0.953 176.817 176.117 -0.422 0.000 1.229 66 I CA -0.323 60.680 61.300 -0.496 0.000 1.408 66 I CB -0.206 37.523 38.000 -0.452 0.000 1.127 66 I HN 0.202 nan 8.210 nan 0.000 0.439 67 K N 0.873 121.090 120.400 -0.305 0.000 2.491 67 K HA 0.167 4.487 4.320 0.000 0.000 0.279 67 K C 1.208 177.635 176.600 -0.288 0.000 1.026 67 K CA 1.168 57.249 56.287 -0.343 0.000 1.070 67 K CB -0.082 32.347 32.500 -0.119 0.000 0.887 67 K HN 0.413 nan 8.250 nan 0.000 0.481 68 G N 4.363 112.965 108.800 -0.331 0.000 2.358 68 G HA2 -0.311 3.649 3.960 0.000 0.000 0.224 68 G HA3 -0.311 3.649 3.960 0.000 0.000 0.224 68 G C 1.016 175.832 174.900 -0.141 0.000 1.073 68 G CA 0.321 45.307 45.100 -0.190 0.000 0.635 68 G HN 0.693 nan 8.290 nan 0.000 0.509 69 R N -0.809 119.608 120.500 -0.139 0.000 2.105 69 R HA 0.368 4.708 4.340 0.000 0.000 0.214 69 R C 0.402 176.872 176.300 0.283 0.000 1.091 69 R CA 0.648 56.764 56.100 0.026 0.000 1.007 69 R CB 0.107 30.392 30.300 -0.025 0.000 0.912 69 R HN 0.291 nan 8.270 nan 0.000 0.450 70 F N 0.683 120.481 119.950 -0.253 0.000 2.458 70 F HA 0.395 4.922 4.527 0.000 0.000 0.330 70 F C 0.142 175.786 175.800 -0.259 0.000 1.082 70 F CA -1.173 56.698 58.000 -0.215 0.000 0.995 70 F CB 1.952 40.864 39.000 -0.147 0.000 1.170 70 F HN -0.295 nan 8.300 nan 0.000 0.478 71 T N 4.534 119.136 114.554 0.080 0.000 2.890 71 T HA 0.531 4.881 4.350 0.000 0.000 0.295 71 T C -0.333 174.516 174.700 0.247 0.000 0.993 71 T CA -0.497 61.703 62.100 0.167 0.000 0.979 71 T CB 0.855 69.762 68.868 0.065 0.000 0.967 71 T HN 0.449 nan 8.240 nan 0.000 0.441 72 I N 1.405 122.224 120.570 0.415 0.000 2.428 72 I HA 0.892 5.062 4.170 0.000 0.000 0.296 72 I C 0.101 176.377 176.117 0.265 0.000 0.985 72 I CA -0.526 60.973 61.300 0.332 0.000 1.260 72 I CB 1.524 39.721 38.000 0.329 0.000 1.389 72 I HN 0.667 nan 8.210 nan 0.000 0.484 73 S N 4.562 120.439 115.700 0.294 0.000 2.643 73 S HA 0.784 5.254 4.470 0.000 0.000 0.270 73 S C -0.900 173.904 174.600 0.340 0.000 1.166 73 S CA -1.175 57.183 58.200 0.263 0.000 0.815 73 S CB 2.215 65.551 63.200 0.226 0.000 1.139 73 S HN 1.062 nan 8.310 nan 0.000 0.472 74 R N -0.147 120.547 120.500 0.324 0.000 2.668 74 R HA 0.617 4.957 4.340 0.000 0.000 0.272 74 R C -2.244 174.297 176.300 0.401 0.000 1.019 74 R CA -0.695 55.625 56.100 0.366 0.000 0.894 74 R CB 1.498 31.937 30.300 0.231 0.000 1.228 74 R HN 0.578 nan 8.270 nan 0.000 0.460 75 D N 3.583 124.239 120.400 0.427 0.000 2.473 75 D HA 0.252 4.892 4.640 0.000 0.000 0.226 75 D C 1.022 177.438 176.300 0.194 0.000 1.089 75 D CA -0.550 53.632 54.000 0.303 0.000 0.883 75 D CB 0.902 41.896 40.800 0.324 0.000 1.029 75 D HN 0.666 nan 8.370 nan 0.000 0.517 76 I N 2.221 122.911 120.570 0.199 0.000 2.226 76 I HA -0.273 3.897 4.170 0.000 0.000 0.245 76 I C 2.399 178.492 176.117 -0.039 0.000 1.100 76 I CA 1.008 62.380 61.300 0.119 0.000 1.374 76 I CB -0.068 38.025 38.000 0.156 0.000 1.057 76 I HN 0.371 nan 8.210 nan 0.000 0.413 77 A N 0.212 123.032 122.820 -0.000 0.000 1.858 77 A HA -0.243 4.077 4.320 0.000 0.000 0.216 77 A C 2.198 179.735 177.584 -0.079 0.000 1.190 77 A CA 1.574 53.592 52.037 -0.030 0.000 0.617 77 A CB -0.590 18.413 19.000 0.004 0.000 0.827 77 A HN 0.481 nan 8.150 nan 0.000 0.443 78 Q N -1.558 118.204 119.800 -0.063 0.000 2.403 78 Q HA 0.043 4.383 4.340 0.000 0.000 0.203 78 Q C -0.331 175.545 176.000 -0.208 0.000 0.932 78 Q CA 0.073 55.823 55.803 -0.088 0.000 0.945 78 Q CB 0.096 28.829 28.738 -0.008 0.000 1.045 78 Q HN 0.676 nan 8.270 nan 0.000 0.511 79 N N 0.714 119.199 118.700 -0.360 0.000 2.696 79 N HA -0.180 4.560 4.740 0.000 0.000 0.256 79 N C -1.724 173.427 175.510 -0.599 0.000 1.031 79 N CA 0.526 53.069 53.050 -0.843 0.000 0.730 79 N CB -0.810 37.170 38.487 -0.844 0.000 0.894 79 N HN 0.235 nan 8.380 nan 0.000 0.544 80 I N 0.563 121.012 120.570 -0.202 0.000 2.447 80 I HA 0.335 4.505 4.170 0.000 0.000 0.287 80 I C -0.223 175.889 176.117 -0.008 0.000 1.023 80 I CA -0.998 60.236 61.300 -0.110 0.000 1.083 80 I CB 1.573 39.400 38.000 -0.289 0.000 1.245 80 I HN 0.032 nan 8.210 nan 0.000 0.434 81 L N 7.290 128.549 121.223 0.061 0.000 2.334 81 L HA 0.542 4.882 4.340 0.000 0.000 0.277 81 L C -1.352 175.488 176.870 -0.050 0.000 1.075 81 L CA 0.170 55.020 54.840 0.017 0.000 0.804 81 L CB 0.670 42.674 42.059 -0.091 0.000 1.174 81 L HN 0.322 nan 8.230 nan 0.000 0.438 82 Y N 4.404 124.947 120.300 0.405 0.000 2.524 82 Y HA 0.691 5.241 4.550 0.000 0.000 0.344 82 Y C -0.865 175.202 175.900 0.279 0.000 1.012 82 Y CA -0.901 57.398 58.100 0.332 0.000 1.068 82 Y CB 1.889 40.449 38.460 0.167 0.000 1.249 82 Y HN 0.454 nan 8.280 nan 0.000 0.468 83 L N 2.880 124.153 121.223 0.083 0.000 2.518 83 L HA 0.422 4.762 4.340 0.000 0.000 0.262 83 L C -1.446 175.208 176.870 -0.359 0.000 0.982 83 L CA -0.635 54.001 54.840 -0.341 0.000 0.873 83 L CB 1.250 42.573 42.059 -1.226 0.000 1.198 83 L HN 0.528 nan 8.230 nan 0.000 0.427 84 Q N 5.585 125.249 119.800 -0.227 0.000 2.314 84 Q HA 0.453 4.793 4.340 0.000 0.000 0.257 84 Q C -0.942 174.806 176.000 -0.420 0.000 0.975 84 Q CA 0.166 55.817 55.803 -0.253 0.000 0.933 84 Q CB 1.676 30.337 28.738 -0.129 0.000 1.195 84 Q HN 0.666 nan 8.270 nan 0.000 0.426 85 M N 1.700 120.964 119.600 -0.560 0.000 2.294 85 M HA 0.386 4.866 4.480 0.000 0.000 0.335 85 M C -0.176 175.925 176.300 -0.332 0.000 1.079 85 M CA -0.389 54.426 55.300 -0.809 0.000 0.982 85 M CB 1.982 33.907 32.600 -1.125 0.000 1.651 85 M HN 0.640 nan 8.290 nan 0.000 0.437 86 S N 0.195 115.837 115.700 -0.097 0.000 2.671 86 S HA 0.667 5.138 4.470 0.000 0.000 0.277 86 S C -0.141 174.515 174.600 0.094 0.000 1.165 86 S CA -0.656 57.538 58.200 -0.010 0.000 0.822 86 S CB 1.662 64.848 63.200 -0.023 0.000 1.150 86 S HN 0.751 nan 8.310 nan 0.000 0.479 87 S N -0.268 115.457 115.700 0.043 0.000 3.641 87 S HA -0.137 4.333 4.470 0.000 0.000 0.346 87 S C 0.078 174.723 174.600 0.075 0.000 1.074 87 S CA 0.532 58.757 58.200 0.042 0.000 1.026 87 S CB -2.161 61.056 63.200 0.028 0.000 0.908 87 S HN 0.702 nan 8.310 nan 0.000 0.479 88 L N 0.933 122.203 121.223 0.079 0.000 2.455 88 L HA 0.317 4.658 4.340 0.000 0.000 0.272 88 L C 0.899 177.807 176.870 0.063 0.000 1.174 88 L CA 0.447 55.347 54.840 0.100 0.000 0.869 88 L CB 0.356 42.447 42.059 0.052 0.000 1.130 88 L HN 0.237 nan 8.230 nan 0.000 0.474 89 R N 0.363 120.909 120.500 0.075 0.000 2.892 89 R HA 0.265 4.605 4.340 0.000 0.000 0.265 89 R C 1.109 177.447 176.300 0.064 0.000 1.025 89 R CA -0.206 55.923 56.100 0.048 0.000 0.982 89 R CB 1.540 31.856 30.300 0.027 0.000 1.185 89 R HN 0.657 nan 8.270 nan 0.000 0.484 90 S N 0.108 115.836 115.700 0.046 0.000 2.400 90 S HA -0.200 4.271 4.470 0.000 0.000 0.232 90 S C 1.015 175.658 174.600 0.072 0.000 1.025 90 S CA 1.517 59.751 58.200 0.057 0.000 0.993 90 S CB -0.261 62.958 63.200 0.032 0.000 0.808 90 S HN 0.628 nan 8.310 nan 0.000 0.478 91 E N 1.576 121.811 120.200 0.058 0.000 2.338 91 E HA -0.005 4.345 4.350 0.000 0.000 0.197 91 E C 1.052 177.707 176.600 0.092 0.000 1.007 91 E CA 0.930 57.365 56.400 0.058 0.000 0.849 91 E CB -0.260 29.457 29.700 0.029 0.000 0.774 91 E HN 0.562 nan 8.360 nan 0.000 0.506 92 D N 0.203 120.684 120.400 0.135 0.000 2.349 92 D HA -0.013 4.627 4.640 0.000 0.000 0.224 92 D C -0.141 176.337 176.300 0.296 0.000 1.029 92 D CA 0.433 54.581 54.000 0.247 0.000 0.879 92 D CB 0.033 41.015 40.800 0.302 0.000 0.906 92 D HN 0.016 nan 8.370 nan 0.000 0.528 93 T N 1.476 116.149 114.554 0.199 0.000 2.751 93 T HA 0.476 4.826 4.350 0.000 0.000 0.290 93 T C 0.191 175.004 174.700 0.188 0.000 0.919 93 T CA -0.033 62.185 62.100 0.198 0.000 1.136 93 T CB 0.760 69.720 68.868 0.153 0.000 0.875 93 T HN 0.126 nan 8.240 nan 0.000 0.532 94 A N 3.961 126.929 122.820 0.247 0.000 2.483 94 A HA 0.703 5.023 4.320 0.000 0.000 0.294 94 A C -1.288 176.399 177.584 0.172 0.000 1.077 94 A CA -1.004 51.105 52.037 0.120 0.000 0.633 94 A CB 0.976 19.928 19.000 -0.079 0.000 1.318 94 A HN 0.648 nan 8.150 nan 0.000 0.455 95 M N 0.986 120.624 119.600 0.064 0.000 2.144 95 M HA 0.658 5.138 4.480 0.000 0.000 0.356 95 M C -1.929 174.369 176.300 -0.004 0.000 1.217 95 M CA -0.132 55.211 55.300 0.072 0.000 1.087 95 M CB -0.072 32.559 32.600 0.052 0.000 1.609 95 M HN 0.456 nan 8.290 nan 0.000 0.467 96 Y N 4.739 125.036 120.300 -0.004 0.000 2.328 96 Y HA 0.461 5.011 4.550 0.000 0.000 0.337 96 Y C -0.135 175.858 175.900 0.155 0.000 1.008 96 Y CA -0.320 57.871 58.100 0.151 0.000 1.129 96 Y CB 0.871 39.385 38.460 0.091 0.000 1.185 96 Y HN 0.554 nan 8.280 nan 0.000 0.476 97 H N 2.198 121.531 119.070 0.439 0.000 2.495 97 H HA 0.447 5.003 4.556 0.000 0.000 0.348 97 H C -0.605 174.695 175.328 -0.047 0.000 1.113 97 H CA -1.034 55.155 56.048 0.235 0.000 1.195 97 H CB 1.428 31.307 29.762 0.195 0.000 1.521 97 H HN 0.748 nan 8.280 nan 0.000 0.509 98 c N 3.018 121.416 118.600 -0.336 0.000 2.398 98 c HA 0.787 5.357 4.570 0.000 0.000 0.364 98 c C 0.509 174.323 174.090 -0.460 0.000 1.219 98 c CA -0.823 54.977 56.329 -0.881 0.000 2.312 98 c CB -0.590 41.271 42.510 -1.082 0.000 2.428 98 c HN 0.633 nan 8.230 nan 0.000 0.564 99 I N 1.040 121.341 120.570 -0.449 0.000 2.722 99 I HA 0.521 4.691 4.170 0.000 0.000 0.295 99 I C -0.300 175.711 176.117 -0.176 0.000 1.161 99 I CA -0.652 60.431 61.300 -0.362 0.000 1.032 99 I CB 1.667 39.314 38.000 -0.590 0.000 1.244 99 I HN 0.721 nan 8.210 nan 0.000 0.421 100 R N 3.138 123.570 120.500 -0.113 0.000 2.295 100 R HA 0.713 5.053 4.340 0.000 0.000 0.324 100 R C -0.460 175.790 176.300 -0.083 0.000 0.968 100 R CA -0.286 55.718 56.100 -0.160 0.000 0.837 100 R CB 1.660 31.673 30.300 -0.477 0.000 1.133 100 R HN 0.935 nan 8.270 nan 0.000 0.450 101 G N 1.947 110.726 108.800 -0.035 0.000 2.644 101 G HA2 0.304 4.264 3.960 0.000 0.000 0.307 101 G HA3 0.304 4.264 3.960 0.000 0.000 0.307 101 G C -1.377 173.529 174.900 0.010 0.000 1.250 101 G CA -0.605 44.470 45.100 -0.041 0.000 0.996 101 G HN 0.571 nan 8.290 nan 0.000 0.489 102 D N 0.023 120.381 120.400 -0.070 0.000 2.349 102 D HA 0.371 5.011 4.640 0.000 0.000 0.232 102 D C 0.592 176.751 176.300 -0.234 0.000 1.071 102 D CA -0.227 53.723 54.000 -0.083 0.000 0.832 102 D CB 1.600 42.367 40.800 -0.055 0.000 1.086 102 D HN 0.138 nan 8.370 nan 0.000 0.504 103 S N 1.136 116.691 115.700 -0.242 0.000 3.121 103 S HA -0.071 4.399 4.470 0.000 0.000 0.253 103 S C 0.383 174.814 174.600 -0.283 0.000 1.025 103 S CA -0.120 57.914 58.200 -0.276 0.000 1.145 103 S CB -0.927 62.139 63.200 -0.224 0.000 0.917 103 S HN 0.383 nan 8.310 nan 0.000 0.530 104 V N 0.626 120.410 119.914 -0.215 0.000 3.202 104 V HA -0.262 3.858 4.120 0.000 0.000 0.258 104 V C 1.392 177.313 176.094 -0.288 0.000 1.750 104 V CA 0.845 63.048 62.300 -0.161 0.000 1.639 104 V CB -0.441 31.352 31.823 -0.051 0.000 0.838 104 V HN 0.701 nan 8.190 nan 0.000 0.434 105 W N 3.389 124.446 121.300 -0.405 0.000 2.380 105 W HA 0.082 4.742 4.660 0.000 0.000 0.317 105 W C 1.348 177.448 176.519 -0.698 0.000 1.196 105 W CA 0.917 57.810 57.345 -0.753 0.000 1.307 105 W CB -0.092 28.535 29.460 -1.388 0.000 1.157 105 W HN 0.600 nan 8.180 nan 0.000 0.483 106 F N 0.163 120.214 119.950 0.169 0.000 2.438 106 F HA 0.252 4.779 4.527 0.000 0.000 0.315 106 F C 1.106 177.002 175.800 0.161 0.000 1.258 106 F CA -0.520 57.485 58.000 0.008 0.000 1.180 106 F CB -0.018 38.916 39.000 -0.110 0.000 1.412 106 F HN -0.306 nan 8.300 nan 0.000 0.544 107 T N -0.004 114.674 114.554 0.206 0.000 2.746 107 T HA -0.202 4.148 4.350 0.000 0.000 0.267 107 T C -0.046 174.870 174.700 0.361 0.000 1.039 107 T CA 1.405 63.639 62.100 0.223 0.000 1.142 107 T CB -0.073 68.861 68.868 0.110 0.000 0.866 107 T HN 0.263 nan 8.240 nan 0.000 0.444 108 F N 0.786 120.811 119.950 0.125 0.000 2.536 108 F HA 0.515 5.042 4.527 0.000 0.000 0.322 108 F C -2.065 173.844 175.800 0.182 0.000 1.144 108 F CA -2.381 55.714 58.000 0.158 0.000 0.924 108 F CB 1.148 40.137 39.000 -0.019 0.000 1.181 108 F HN -0.027 nan 8.300 nan 0.000 0.438 109 W N 4.465 125.326 121.300 -0.732 0.000 2.512 109 W HA 0.694 5.354 4.660 0.000 0.000 0.335 109 W C 0.458 176.520 176.519 -0.761 0.000 1.088 109 W CA -0.977 56.023 57.345 -0.575 0.000 1.236 109 W CB 1.272 30.524 29.460 -0.348 0.000 1.307 109 W HN 0.808 nan 8.180 nan 0.000 0.567 110 G N 0.827 109.557 108.800 -0.116 0.000 2.580 110 G HA2 0.300 4.260 3.960 0.000 0.000 0.278 110 G HA3 0.300 4.260 3.960 0.000 0.000 0.278 110 G C 0.140 175.155 174.900 0.192 0.000 1.212 110 G CA -0.467 44.614 45.100 -0.031 0.000 0.939 110 G HN 0.490 nan 8.290 nan 0.000 0.513 111 Q N -0.418 119.465 119.800 0.137 0.000 2.297 111 Q HA 0.341 4.681 4.340 0.000 0.000 0.204 111 Q C 1.298 177.342 176.000 0.074 0.000 0.962 111 Q CA 0.635 56.530 55.803 0.154 0.000 0.879 111 Q CB -0.314 28.477 28.738 0.089 0.000 0.947 111 Q HN 1.377 nan 8.270 nan 0.000 0.462 112 G N -0.660 108.118 108.800 -0.037 0.000 2.699 112 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 112 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 112 G C -0.802 174.057 174.900 -0.068 0.000 1.301 112 G CA -0.393 44.536 45.100 -0.285 0.000 0.816 112 G HN 0.225 nan 8.290 nan 0.000 0.595 113 T N -0.027 114.533 114.554 0.009 0.000 2.841 113 T HA 0.558 4.908 4.350 0.000 0.000 0.285 113 T C -0.230 174.518 174.700 0.081 0.000 0.991 113 T CA -0.401 61.731 62.100 0.054 0.000 0.966 113 T CB 1.115 70.031 68.868 0.080 0.000 0.962 113 T HN 1.528 nan 8.240 nan 0.000 0.438 114 L N 6.839 128.097 121.223 0.058 0.000 2.313 114 L HA 0.609 4.949 4.340 0.000 0.000 0.282 114 L C -0.835 176.083 176.870 0.079 0.000 1.092 114 L CA 0.122 55.014 54.840 0.086 0.000 0.831 114 L CB 0.631 42.721 42.059 0.051 0.000 1.159 114 L HN 0.453 nan 8.230 nan 0.000 0.442 115 V N 4.664 124.663 119.914 0.141 0.000 2.384 115 V HA 0.473 4.593 4.120 0.000 0.000 0.287 115 V C 0.009 176.175 176.094 0.121 0.000 1.020 115 V CA -0.430 61.909 62.300 0.064 0.000 0.850 115 V CB 1.572 33.352 31.823 -0.071 0.000 0.987 115 V HN 0.849 nan 8.190 nan 0.000 0.436 116 T N 4.521 119.131 114.554 0.093 0.000 2.864 116 T HA 0.387 4.737 4.350 0.000 0.000 0.310 116 T C -0.290 174.493 174.700 0.138 0.000 1.040 116 T CA -0.329 61.853 62.100 0.137 0.000 0.977 116 T CB 1.247 70.205 68.868 0.150 0.000 0.976 116 T HN 0.303 nan 8.240 nan 0.000 0.459 117 V N 3.498 123.489 119.914 0.129 0.000 2.408 117 V HA 0.698 4.818 4.120 0.000 0.000 0.267 117 V C 0.353 176.510 176.094 0.104 0.000 1.047 117 V CA -0.089 62.269 62.300 0.098 0.000 0.937 117 V CB 0.974 32.847 31.823 0.082 0.000 0.999 117 V HN 0.905 nan 8.190 nan 0.000 0.472 118 S N 3.145 118.895 115.700 0.082 0.000 2.565 118 S HA 0.641 5.111 4.470 0.000 0.000 0.274 118 S C 0.456 175.009 174.600 -0.077 0.000 1.144 118 S CA 0.234 58.445 58.200 0.017 0.000 0.849 118 S CB 1.884 65.142 63.200 0.097 0.000 1.103 118 S HN 0.871 nan 8.310 nan 0.000 0.455 119 A N 2.170 124.901 122.820 -0.149 0.000 2.081 119 A HA 0.691 5.012 4.320 0.000 0.000 0.214 119 A C 1.223 178.640 177.584 -0.278 0.000 1.158 119 A CA 0.859 52.800 52.037 -0.160 0.000 0.724 119 A CB -0.854 18.072 19.000 -0.122 0.000 0.826 119 A HN 1.494 nan 8.150 nan 0.000 0.463 120 A N 0.056 122.568 122.820 -0.512 0.000 2.547 120 A HA 0.387 4.707 4.320 0.000 0.000 0.233 120 A C 0.229 177.394 177.584 -0.699 0.000 1.067 120 A CA 0.488 52.043 52.037 -0.803 0.000 0.763 120 A CB 0.025 18.085 19.000 -1.567 0.000 1.007 120 A HN 0.282 nan 8.150 nan 0.000 0.506 121 K N 0.058 120.228 120.400 -0.382 0.000 2.267 121 K HA 0.496 4.816 4.320 0.000 0.000 0.246 121 K C -0.282 176.408 176.600 0.150 0.000 0.954 121 K CA -0.279 55.964 56.287 -0.074 0.000 0.824 121 K CB 1.478 33.959 32.500 -0.032 0.000 1.167 121 K HN 0.620 nan 8.250 nan 0.000 0.431 122 T N 2.506 117.228 114.554 0.280 0.000 2.709 122 T HA 0.031 4.381 4.350 0.000 0.000 0.269 122 T C -0.385 174.482 174.700 0.278 0.000 1.008 122 T CA 0.728 63.039 62.100 0.351 0.000 1.194 122 T CB -0.399 68.600 68.868 0.219 0.000 0.986 122 T HN 0.412 nan 8.240 nan 0.000 0.508 123 T N 3.301 118.066 114.554 0.351 0.000 2.841 123 T HA 0.605 4.955 4.350 0.000 0.000 0.285 123 T C 0.310 175.150 174.700 0.234 0.000 0.991 123 T CA -0.714 61.528 62.100 0.236 0.000 0.966 123 T CB 1.470 70.448 68.868 0.183 0.000 0.962 123 T HN 0.730 nan 8.240 nan 0.000 0.438 124 A N 5.350 128.280 122.820 0.184 0.000 2.425 124 A HA 0.619 4.939 4.320 0.000 0.000 0.242 124 A C -2.089 175.515 177.584 0.033 0.000 1.077 124 A CA -1.135 50.991 52.037 0.148 0.000 0.781 124 A CB -0.231 18.838 19.000 0.115 0.000 1.020 124 A HN 0.545 nan 8.150 nan 0.000 0.494 125 P HA 0.238 nan 4.420 nan 0.000 0.276 125 P C -0.686 176.550 177.300 -0.107 0.000 1.244 125 P CA -0.314 62.749 63.100 -0.062 0.000 0.801 125 P CB 1.109 32.675 31.700 -0.223 0.000 1.006 126 S N 0.629 116.248 115.700 -0.135 0.000 2.420 126 S HA 0.314 4.784 4.470 0.000 0.000 0.313 126 S C 0.001 174.247 174.600 -0.590 0.000 1.079 126 S CA -0.561 57.423 58.200 -0.361 0.000 1.104 126 S CB 0.313 63.356 63.200 -0.260 0.000 0.969 126 S HN 0.178 nan 8.310 nan 0.000 0.471 127 V N 5.320 124.875 119.914 -0.598 0.000 2.347 127 V HA 0.407 4.527 4.120 0.000 0.000 0.280 127 V C -1.161 174.642 176.094 -0.485 0.000 1.021 127 V CA -0.595 61.437 62.300 -0.447 0.000 0.847 127 V CB 0.084 31.755 31.823 -0.255 0.000 0.990 127 V HN 0.738 nan 8.190 nan 0.000 0.444 128 Y N 6.158 126.462 120.300 0.006 0.000 2.429 128 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 128 Y C -2.190 173.729 175.900 0.032 0.000 1.004 128 Y CA -3.258 54.855 58.100 0.022 0.000 1.075 128 Y CB 1.979 40.456 38.460 0.029 0.000 1.214 128 Y HN 0.406 nan 8.280 nan 0.000 0.455 129 P HA 0.236 nan 4.420 nan 0.000 0.287 129 P C -0.957 176.432 177.300 0.149 0.000 1.294 129 P CA -0.100 63.096 63.100 0.160 0.000 0.776 129 P CB 1.148 32.937 31.700 0.148 0.000 0.889 130 L N 3.310 124.615 121.223 0.136 0.000 2.287 130 L HA 0.489 4.829 4.340 0.000 0.000 0.280 130 L C 0.846 177.730 176.870 0.024 0.000 1.055 130 L CA -0.678 54.214 54.840 0.087 0.000 0.863 130 L CB 0.838 42.951 42.059 0.090 0.000 1.245 130 L HN 0.366 nan 8.230 nan 0.000 0.432 131 A N 5.359 128.204 122.820 0.041 0.000 2.304 131 A HA 0.762 5.082 4.320 0.000 0.000 0.301 131 A C -2.353 175.252 177.584 0.034 0.000 1.132 131 A CA -1.400 50.655 52.037 0.030 0.000 0.819 131 A CB 0.356 19.453 19.000 0.163 0.000 1.094 131 A HN 0.375 nan 8.150 nan 0.000 0.492 132 P HA 0.283 nan 4.420 nan 0.000 0.272 132 P C -0.215 177.132 177.300 0.079 0.000 1.230 132 P CA -0.274 62.853 63.100 0.046 0.000 0.788 132 P CB 0.541 32.275 31.700 0.056 0.000 0.949 133 V N -0.193 119.754 119.914 0.054 0.000 2.686 133 V HA 0.091 4.211 4.120 0.000 0.000 0.295 133 V C 1.704 177.832 176.094 0.057 0.000 1.057 133 V CA -0.398 61.932 62.300 0.050 0.000 1.012 133 V CB 0.221 32.062 31.823 0.030 0.000 1.006 133 V HN 0.946 nan 8.190 nan 0.000 0.477 134 C N 2.748 122.080 119.300 0.053 0.000 2.397 134 C HA -0.053 4.407 4.460 0.000 0.000 0.286 134 C C 2.466 177.480 174.990 0.041 0.000 1.308 134 C CA 1.263 60.310 59.018 0.049 0.000 1.805 134 C CB -1.994 25.767 27.740 0.036 0.000 1.952 134 C HN 1.184 nan 8.230 nan 0.000 0.518 135 G N -0.161 108.659 108.800 0.034 0.000 2.408 135 G HA2 -0.057 3.903 3.960 0.000 0.000 0.215 135 G HA3 -0.057 3.903 3.960 0.000 0.000 0.215 135 G C 1.375 176.293 174.900 0.029 0.000 1.156 135 G CA 0.966 46.082 45.100 0.027 0.000 0.793 135 G HN 0.580 nan 8.290 nan 0.000 0.535 136 D N 0.608 121.028 120.400 0.034 0.000 2.269 136 D HA -0.065 4.575 4.640 0.000 0.000 0.208 136 D C 2.501 178.829 176.300 0.048 0.000 0.963 136 D CA 1.397 55.417 54.000 0.034 0.000 0.864 136 D CB -0.149 40.667 40.800 0.027 0.000 0.936 136 D HN 0.452 nan 8.370 nan 0.000 0.505 137 T N -1.282 113.312 114.554 0.067 0.000 3.317 137 T HA 0.005 4.355 4.350 0.000 0.000 0.250 137 T C 1.223 175.960 174.700 0.062 0.000 1.106 137 T CA 0.193 62.346 62.100 0.088 0.000 0.986 137 T CB -0.550 68.395 68.868 0.127 0.000 1.010 137 T HN -0.005 nan 8.240 nan 0.000 0.560 138 T N -1.728 112.852 114.554 0.043 0.000 3.273 138 T HA 0.570 4.920 4.350 0.000 0.000 0.254 138 T C 0.854 175.570 174.700 0.027 0.000 1.002 138 T CA -0.351 61.768 62.100 0.031 0.000 0.913 138 T CB 0.198 69.080 68.868 0.023 0.000 1.056 138 T HN 0.455 nan 8.240 nan 0.000 0.576 139 G N 0.826 109.645 108.800 0.033 0.000 3.175 139 G HA2 0.486 4.446 3.960 0.000 0.000 0.255 139 G HA3 0.486 4.446 3.960 0.000 0.000 0.255 139 G C 0.765 175.683 174.900 0.029 0.000 1.352 139 G CA -0.132 44.984 45.100 0.027 0.000 1.037 139 G HN 0.229 nan 8.290 nan 0.000 0.556 140 S N -1.542 114.172 115.700 0.024 0.000 2.470 140 S HA 0.255 4.725 4.470 0.000 0.000 0.225 140 S C 0.982 175.600 174.600 0.029 0.000 1.006 140 S CA 0.708 58.922 58.200 0.024 0.000 0.934 140 S CB 0.022 63.232 63.200 0.017 0.000 0.778 140 S HN 0.367 nan 8.310 nan 0.000 0.517 141 S N -0.063 115.654 115.700 0.029 0.000 2.677 141 S HA 0.791 5.261 4.470 0.000 0.000 0.304 141 S C -1.273 173.349 174.600 0.037 0.000 1.108 141 S CA -0.571 57.645 58.200 0.027 0.000 0.944 141 S CB 2.009 65.216 63.200 0.011 0.000 1.127 141 S HN 0.387 nan 8.310 nan 0.000 0.511 142 V N 1.588 121.518 119.914 0.028 0.000 2.808 142 V HA 0.639 4.759 4.120 0.000 0.000 0.308 142 V C -1.192 174.855 176.094 -0.079 0.000 1.099 142 V CA -0.195 62.117 62.300 0.020 0.000 0.920 142 V CB 2.135 34.041 31.823 0.138 0.000 1.014 142 V HN 0.895 nan 8.190 nan 0.000 0.425 143 T N 8.098 122.592 114.554 -0.099 0.000 2.771 143 T HA 0.663 5.013 4.350 0.000 0.000 0.281 143 T C -0.382 174.178 174.700 -0.234 0.000 0.982 143 T CA -0.208 61.803 62.100 -0.147 0.000 0.978 143 T CB 0.884 69.714 68.868 -0.064 0.000 0.930 143 T HN 0.567 nan 8.240 nan 0.000 0.447 144 L N 1.808 122.820 121.223 -0.353 0.000 2.303 144 L HA 0.933 5.274 4.340 0.000 0.000 0.266 144 L C 0.691 177.443 176.870 -0.198 0.000 1.011 144 L CA -1.069 53.536 54.840 -0.392 0.000 0.818 144 L CB 1.928 43.590 42.059 -0.663 0.000 1.326 144 L HN 0.757 nan 8.230 nan 0.000 0.435 145 G N -0.898 107.903 108.800 0.001 0.000 2.798 145 G HA2 0.585 4.546 3.960 0.000 0.000 0.286 145 G HA3 0.585 4.546 3.960 0.000 0.000 0.286 145 G C -2.116 173.020 174.900 0.394 0.000 1.389 145 G CA -0.411 44.820 45.100 0.218 0.000 0.894 145 G HN 0.634 nan 8.290 nan 0.000 0.488 146 c N 0.422 119.234 118.600 0.353 0.000 2.716 146 c HA 0.619 5.189 4.570 0.000 0.000 0.366 146 c C -1.177 172.995 174.090 0.138 0.000 1.073 146 c CA -0.743 55.701 56.329 0.191 0.000 1.260 146 c CB 0.203 42.697 42.510 -0.027 0.000 1.755 146 c HN 0.823 nan 8.230 nan 0.000 0.475 147 L N 7.222 128.524 121.223 0.131 0.000 2.265 147 L HA 0.710 5.050 4.340 0.000 0.000 0.289 147 L C -0.587 176.326 176.870 0.073 0.000 1.033 147 L CA 0.160 55.087 54.840 0.145 0.000 0.814 147 L CB 1.360 43.558 42.059 0.232 0.000 1.203 147 L HN 0.525 nan 8.230 nan 0.000 0.423 148 V N 5.815 125.765 119.914 0.060 0.000 2.277 148 V HA 0.403 4.523 4.120 0.000 0.000 0.269 148 V C 0.164 176.346 176.094 0.147 0.000 1.036 148 V CA -0.652 61.650 62.300 0.004 0.000 0.821 148 V CB 0.570 32.344 31.823 -0.082 0.000 1.052 148 V HN 0.741 nan 8.190 nan 0.000 0.462 149 K N 3.063 123.534 120.400 0.118 0.000 2.156 149 K HA 0.623 4.943 4.320 0.000 0.000 0.250 149 K C 0.922 177.627 176.600 0.175 0.000 0.955 149 K CA 0.094 56.488 56.287 0.177 0.000 0.855 149 K CB 1.545 34.170 32.500 0.208 0.000 1.101 149 K HN 0.862 nan 8.250 nan 0.000 0.434 150 G N 3.158 112.042 108.800 0.140 0.000 2.393 150 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 150 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 150 G C -0.583 174.395 174.900 0.130 0.000 0.990 150 G CA 1.205 46.359 45.100 0.091 0.000 1.118 150 G HN 0.635 nan 8.290 nan 0.000 0.513 151 Y N -2.019 118.307 120.300 0.043 0.000 2.534 151 Y HA 0.877 5.427 4.550 0.000 0.000 0.329 151 Y C -0.415 175.603 175.900 0.197 0.000 1.154 151 Y CA -3.203 54.877 58.100 -0.033 0.000 1.192 151 Y CB 1.466 39.723 38.460 -0.338 0.000 1.275 151 Y HN 0.412 nan 8.280 nan 0.000 0.491 152 F N 3.355 123.402 119.950 0.163 0.000 2.652 152 F HA 0.536 5.063 4.527 0.000 0.000 0.320 152 F C -3.019 173.013 175.800 0.386 0.000 1.115 152 F CA -2.000 56.149 58.000 0.248 0.000 1.053 152 F CB 2.068 41.152 39.000 0.140 0.000 1.297 152 F HN 0.467 nan 8.300 nan 0.000 0.471 153 P HA 0.262 nan 4.420 nan 0.000 0.332 153 P C -1.106 176.104 177.300 -0.150 0.000 1.298 153 P CA -0.224 62.343 63.100 -0.889 0.000 0.755 153 P CB 1.256 32.413 31.700 -0.905 0.000 1.465 154 E N -0.181 119.787 120.200 -0.388 0.000 2.283 154 E HA 0.375 4.725 4.350 0.000 0.000 0.267 154 E C -1.801 174.741 176.600 -0.096 0.000 1.045 154 E CA -1.755 54.518 56.400 -0.212 0.000 0.884 154 E CB 0.589 29.918 29.700 -0.617 0.000 1.106 154 E HN 0.374 nan 8.360 nan 0.000 0.408 155 P HA 0.346 nan 4.420 nan 0.000 0.319 155 P C -1.237 176.072 177.300 0.016 0.000 1.291 155 P CA -0.535 62.568 63.100 0.005 0.000 0.817 155 P CB 1.122 32.794 31.700 -0.047 0.000 1.349 156 V N -4.115 115.714 119.914 -0.143 0.000 3.074 156 V HA 0.853 4.973 4.120 0.000 0.000 0.314 156 V C -0.483 175.511 176.094 -0.167 0.000 1.117 156 V CA -0.787 61.373 62.300 -0.234 0.000 1.014 156 V CB 1.171 32.616 31.823 -0.630 0.000 1.057 156 V HN 0.786 nan 8.190 nan 0.000 0.438 157 T N 1.095 115.558 114.554 -0.151 0.000 2.815 157 T HA 0.724 5.074 4.350 0.000 0.000 0.289 157 T C -0.862 173.742 174.700 -0.160 0.000 1.000 157 T CA -0.360 61.664 62.100 -0.127 0.000 0.958 157 T CB 1.215 70.026 68.868 -0.095 0.000 0.944 157 T HN 1.033 nan 8.240 nan 0.000 0.442 158 L N 4.038 125.160 121.223 -0.168 0.000 2.341 158 L HA 0.802 5.142 4.340 0.000 0.000 0.278 158 L C -0.193 176.530 176.870 -0.244 0.000 1.005 158 L CA -0.260 54.436 54.840 -0.240 0.000 0.818 158 L CB 1.831 43.738 42.059 -0.253 0.000 1.259 158 L HN 1.096 nan 8.230 nan 0.000 0.418 159 T N -0.740 113.623 114.554 -0.318 0.000 2.864 159 T HA 0.570 4.920 4.350 0.000 0.000 0.289 159 T C -1.373 173.085 174.700 -0.403 0.000 1.082 159 T CA -0.674 61.284 62.100 -0.237 0.000 1.009 159 T CB 1.244 70.053 68.868 -0.099 0.000 1.234 159 T HN 0.543 nan 8.240 nan 0.000 0.526 160 W N 0.860 122.142 121.300 -0.028 0.000 2.538 160 W HA 0.556 5.216 4.660 0.000 0.000 0.322 160 W C -0.053 176.458 176.519 -0.013 0.000 1.028 160 W CA -0.378 56.953 57.345 -0.023 0.000 1.228 160 W CB 0.993 30.434 29.460 -0.032 0.000 1.356 160 W HN 0.814 nan 8.180 nan 0.000 0.452 161 N N 1.893 120.718 118.700 0.209 0.000 2.727 161 N HA -0.247 4.493 4.740 0.000 0.000 0.249 161 N C 0.349 175.904 175.510 0.076 0.000 1.048 161 N CA 1.681 54.811 53.050 0.134 0.000 0.714 161 N CB -1.616 36.959 38.487 0.146 0.000 0.959 161 N HN 0.513 nan 8.380 nan 0.000 0.544 162 S N -3.283 112.438 115.700 0.036 0.000 3.380 162 S HA -0.173 4.297 4.470 0.000 0.000 0.300 162 S C 1.311 175.921 174.600 0.016 0.000 1.255 162 S CA 1.858 60.063 58.200 0.008 0.000 0.963 162 S CB -1.431 61.775 63.200 0.010 0.000 1.106 162 S HN 1.693 nan 8.310 nan 0.000 0.629 163 G N -0.969 107.857 108.800 0.043 0.000 2.201 163 G HA2 -0.281 3.679 3.960 0.000 0.000 0.212 163 G HA3 -0.281 3.679 3.960 0.000 0.000 0.212 163 G C 0.781 175.713 174.900 0.054 0.000 0.994 163 G CA 0.649 45.776 45.100 0.044 0.000 0.644 163 G HN 0.839 nan 8.290 nan 0.000 0.508 164 S N -0.561 115.176 115.700 0.060 0.000 2.368 164 S HA 0.051 4.521 4.470 0.000 0.000 0.225 164 S C 0.988 175.623 174.600 0.058 0.000 1.030 164 S CA 1.179 59.410 58.200 0.053 0.000 0.999 164 S CB 0.014 63.248 63.200 0.056 0.000 0.844 164 S HN 0.606 nan 8.310 nan 0.000 0.459 165 L N 2.695 123.975 121.223 0.095 0.000 2.302 165 L HA 0.322 4.662 4.340 0.000 0.000 0.285 165 L C 0.813 177.732 176.870 0.082 0.000 1.090 165 L CA -0.144 54.744 54.840 0.080 0.000 0.866 165 L CB 0.200 42.327 42.059 0.114 0.000 1.244 165 L HN 0.135 nan 8.230 nan 0.000 0.435 166 S N 0.384 116.101 115.700 0.028 0.000 2.591 166 S HA 0.160 4.630 4.470 0.000 0.000 0.235 166 S C 0.786 175.365 174.600 -0.034 0.000 1.074 166 S CA 0.278 58.487 58.200 0.014 0.000 0.925 166 S CB -0.249 62.955 63.200 0.007 0.000 0.818 166 S HN 0.619 nan 8.310 nan 0.000 0.535 167 S N 0.886 116.554 115.700 -0.053 0.000 2.617 167 S HA 0.580 5.050 4.470 0.000 0.000 0.269 167 S C 1.136 175.656 174.600 -0.133 0.000 1.292 167 S CA -0.005 58.144 58.200 -0.085 0.000 1.010 167 S CB 0.381 63.544 63.200 -0.062 0.000 0.944 167 S HN 1.557 nan 8.310 nan 0.000 0.536 168 G N -0.245 108.454 108.800 -0.168 0.000 2.221 168 G HA2 -0.171 3.789 3.960 0.000 0.000 0.265 168 G HA3 -0.171 3.789 3.960 0.000 0.000 0.265 168 G C -0.141 174.579 174.900 -0.300 0.000 1.041 168 G CA 0.191 45.167 45.100 -0.207 0.000 0.807 168 G HN 1.074 nan 8.290 nan 0.000 0.502 169 V N -0.531 119.166 119.914 -0.362 0.000 2.715 169 V HA 0.745 4.865 4.120 0.000 0.000 0.310 169 V C -0.119 175.675 176.094 -0.499 0.000 1.054 169 V CA -0.947 61.165 62.300 -0.313 0.000 0.928 169 V CB 2.047 33.809 31.823 -0.102 0.000 1.007 169 V HN 0.418 nan 8.190 nan 0.000 0.437 170 H N 0.502 119.521 119.070 -0.085 0.000 3.078 170 H HA 0.457 5.013 4.556 0.000 0.000 0.319 170 H C -0.638 174.482 175.328 -0.347 0.000 0.995 170 H CA -0.328 55.538 56.048 -0.303 0.000 1.417 170 H CB 1.489 30.998 29.762 -0.421 0.000 1.598 170 H HN 0.596 nan 8.280 nan 0.000 0.515 171 T N 4.548 118.988 114.554 -0.190 0.000 2.781 171 T HA 0.245 4.595 4.350 0.000 0.000 0.305 171 T C -0.123 174.479 174.700 -0.163 0.000 1.001 171 T CA -0.602 61.468 62.100 -0.050 0.000 0.950 171 T CB -0.192 68.690 68.868 0.023 0.000 0.955 171 T HN 0.216 nan 8.240 nan 0.000 0.471 172 F N 3.648 123.666 119.950 0.114 0.000 2.418 172 F HA 0.353 4.880 4.527 0.000 0.000 0.341 172 F C -1.684 174.166 175.800 0.083 0.000 1.120 172 F CA -2.544 55.511 58.000 0.091 0.000 1.232 172 F CB -0.281 38.768 39.000 0.082 0.000 1.175 172 F HN 0.318 nan 8.300 nan 0.000 0.569 173 P HA 0.079 nan 4.420 nan 0.000 0.264 173 P C -0.809 176.605 177.300 0.189 0.000 1.183 173 P CA -0.059 63.139 63.100 0.162 0.000 0.763 173 P CB 0.412 32.193 31.700 0.135 0.000 0.807 174 A N 3.029 125.953 122.820 0.173 0.000 2.425 174 A HA 0.473 4.793 4.320 0.000 0.000 0.249 174 A C 0.201 177.927 177.584 0.237 0.000 1.084 174 A CA -0.076 52.094 52.037 0.222 0.000 0.781 174 A CB -0.121 19.007 19.000 0.212 0.000 1.019 174 A HN 0.467 nan 8.150 nan 0.000 0.490 175 V N 0.451 120.500 119.914 0.224 0.000 3.001 175 V HA 0.624 4.744 4.120 0.000 0.000 0.314 175 V C -0.474 175.654 176.094 0.057 0.000 1.099 175 V CA -1.306 61.085 62.300 0.151 0.000 0.989 175 V CB 1.692 33.566 31.823 0.085 0.000 1.040 175 V HN 0.650 nan 8.190 nan 0.000 0.434 176 L N 3.505 124.684 121.223 -0.073 0.000 2.325 176 L HA 0.310 4.650 4.340 0.000 0.000 0.284 176 L C 1.550 178.338 176.870 -0.136 0.000 1.089 176 L CA 0.614 55.301 54.840 -0.255 0.000 0.836 176 L CB 0.808 42.707 42.059 -0.266 0.000 1.184 176 L HN 1.127 nan 8.230 nan 0.000 0.444 177 Q N 2.367 122.089 119.800 -0.130 0.000 2.269 177 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 177 Q C 0.071 176.026 176.000 -0.076 0.000 0.946 177 Q CA 0.763 56.525 55.803 -0.068 0.000 0.877 177 Q CB 0.401 29.116 28.738 -0.037 0.000 0.963 177 Q HN 0.643 nan 8.270 nan 0.000 0.472 178 S N -0.576 115.056 115.700 -0.113 0.000 3.033 178 S HA 0.159 4.629 4.470 0.000 0.000 0.138 178 S C -0.976 173.543 174.600 -0.135 0.000 0.720 178 S CA -0.180 57.959 58.200 -0.101 0.000 0.812 178 S CB -0.461 62.699 63.200 -0.068 0.000 1.509 178 S HN 0.271 nan 8.310 nan 0.000 0.561 179 D N 0.126 120.420 120.400 -0.176 0.000 3.059 179 D HA -0.152 4.488 4.640 0.000 0.000 0.213 179 D C -0.147 176.017 176.300 -0.227 0.000 1.144 179 D CA 1.874 55.749 54.000 -0.209 0.000 0.975 179 D CB -1.097 39.588 40.800 -0.192 0.000 1.125 179 D HN 0.772 nan 8.370 nan 0.000 0.412 180 L N -0.507 120.576 121.223 -0.233 0.000 2.388 180 L HA 0.474 4.814 4.340 0.000 0.000 0.264 180 L C -0.261 176.399 176.870 -0.350 0.000 0.998 180 L CA -1.092 53.644 54.840 -0.175 0.000 0.817 180 L CB 1.557 43.577 42.059 -0.066 0.000 1.338 180 L HN -0.214 nan 8.230 nan 0.000 0.414 181 Y N 0.202 120.305 120.300 -0.329 0.000 2.320 181 Y HA 0.494 5.044 4.550 0.000 0.000 0.324 181 Y C 0.543 176.214 175.900 -0.382 0.000 1.190 181 Y CA -0.177 57.605 58.100 -0.531 0.000 1.215 181 Y CB 1.885 39.673 38.460 -1.120 0.000 1.221 181 Y HN 0.363 nan 8.280 nan 0.000 0.486 182 T N 4.613 119.205 114.554 0.063 0.000 2.921 182 T HA 0.646 4.996 4.350 0.000 0.000 0.297 182 T C -1.685 173.163 174.700 0.247 0.000 1.013 182 T CA -0.624 61.587 62.100 0.184 0.000 0.990 182 T CB 0.544 69.478 68.868 0.110 0.000 1.023 182 T HN 0.667 nan 8.240 nan 0.000 0.447 183 L N 3.701 125.100 121.223 0.294 0.000 2.359 183 L HA 0.962 5.302 4.340 0.000 0.000 0.256 183 L C -1.111 175.876 176.870 0.194 0.000 1.026 183 L CA -0.496 54.493 54.840 0.248 0.000 0.828 183 L CB 2.225 44.445 42.059 0.268 0.000 1.406 183 L HN 0.814 nan 8.230 nan 0.000 0.413 184 S N 0.936 116.774 115.700 0.230 0.000 2.556 184 S HA 0.739 5.209 4.470 0.000 0.000 0.271 184 S C -1.187 173.645 174.600 0.387 0.000 1.135 184 S CA -0.588 57.755 58.200 0.239 0.000 0.858 184 S CB 1.757 65.060 63.200 0.171 0.000 1.114 184 S HN 0.770 nan 8.310 nan 0.000 0.468 185 S N 0.798 116.719 115.700 0.368 0.000 2.548 185 S HA 0.851 5.321 4.470 0.000 0.000 0.286 185 S C -0.948 173.986 174.600 0.558 0.000 1.098 185 S CA -0.280 58.202 58.200 0.469 0.000 0.930 185 S CB 1.416 64.862 63.200 0.409 0.000 1.070 185 S HN 1.639 nan 8.310 nan 0.000 0.480 186 S N 2.194 118.172 115.700 0.463 0.000 2.538 186 S HA 0.782 5.252 4.470 0.000 0.000 0.288 186 S C -1.132 173.437 174.600 -0.052 0.000 1.108 186 S CA -0.710 57.630 58.200 0.233 0.000 0.971 186 S CB 1.427 64.805 63.200 0.296 0.000 1.041 186 S HN 0.901 nan 8.310 nan 0.000 0.483 187 V N 2.519 122.163 119.914 -0.449 0.000 2.588 187 V HA 0.760 4.880 4.120 0.000 0.000 0.304 187 V C -0.939 174.906 176.094 -0.414 0.000 1.042 187 V CA -0.069 61.852 62.300 -0.632 0.000 0.877 187 V CB 2.147 33.160 31.823 -1.350 0.000 0.996 187 V HN 1.128 nan 8.190 nan 0.000 0.425 188 T N 6.467 120.865 114.554 -0.260 0.000 2.792 188 T HA 0.703 5.054 4.350 0.000 0.000 0.280 188 T C -0.421 174.194 174.700 -0.143 0.000 0.990 188 T CA -0.264 61.738 62.100 -0.162 0.000 0.960 188 T CB 1.331 70.161 68.868 -0.064 0.000 0.939 188 T HN 1.092 nan 8.240 nan 0.000 0.439 189 V N 0.496 120.344 119.914 -0.109 0.000 3.167 189 V HA 0.770 4.890 4.120 0.000 0.000 0.310 189 V C 0.065 176.158 176.094 -0.002 0.000 1.207 189 V CA -1.061 61.206 62.300 -0.056 0.000 1.059 189 V CB 1.452 33.246 31.823 -0.048 0.000 1.079 189 V HN 0.718 nan 8.190 nan 0.000 0.446 190 T N 1.062 115.628 114.554 0.019 0.000 2.860 190 T HA 0.198 4.548 4.350 0.000 0.000 0.299 190 T C 1.330 176.073 174.700 0.071 0.000 1.045 190 T CA 0.530 62.651 62.100 0.035 0.000 1.071 190 T CB 1.127 70.011 68.868 0.027 0.000 0.985 190 T HN 0.881 nan 8.240 nan 0.000 0.537 191 S N 1.225 116.965 115.700 0.067 0.000 2.447 191 S HA -0.098 4.372 4.470 0.000 0.000 0.233 191 S C 2.262 176.902 174.600 0.067 0.000 1.006 191 S CA 1.029 59.282 58.200 0.088 0.000 0.957 191 S CB -0.243 62.993 63.200 0.060 0.000 0.773 191 S HN 0.864 nan 8.310 nan 0.000 0.507 192 S N 0.388 116.116 115.700 0.047 0.000 2.528 192 S HA 0.044 4.514 4.470 0.000 0.000 0.219 192 S C 1.558 176.181 174.600 0.038 0.000 0.985 192 S CA 0.505 58.721 58.200 0.026 0.000 0.914 192 S CB -0.403 62.806 63.200 0.016 0.000 0.776 192 S HN 0.353 nan 8.310 nan 0.000 0.526 193 T N 0.380 114.978 114.554 0.074 0.000 2.896 193 T HA 0.125 4.475 4.350 0.000 0.000 0.263 193 T C -0.166 174.637 174.700 0.171 0.000 1.050 193 T CA 0.732 62.891 62.100 0.098 0.000 1.140 193 T CB -0.114 68.810 68.868 0.093 0.000 0.877 193 T HN 0.703 nan 8.240 nan 0.000 0.457 194 W N 1.937 123.228 121.300 -0.015 0.000 3.138 194 W HA 0.416 5.076 4.660 0.000 0.000 0.331 194 W C -2.498 174.019 176.519 -0.004 0.000 1.166 194 W CA -2.154 55.186 57.345 -0.008 0.000 1.212 194 W CB 1.595 31.044 29.460 -0.019 0.000 1.399 194 W HN -0.259 nan 8.180 nan 0.000 0.514 195 P HA -0.043 nan 4.420 nan 0.000 0.245 195 P C 0.940 177.952 177.300 -0.481 0.000 1.212 195 P CA 0.852 63.140 63.100 -1.353 0.000 0.774 195 P CB 0.313 31.185 31.700 -1.379 0.000 0.999 196 S N -0.343 115.200 115.700 -0.262 0.000 2.407 196 S HA -0.176 4.294 4.470 0.000 0.000 0.235 196 S C 0.967 175.533 174.600 -0.058 0.000 1.036 196 S CA 1.256 59.384 58.200 -0.120 0.000 1.013 196 S CB -0.474 62.690 63.200 -0.061 0.000 0.820 196 S HN 0.445 nan 8.310 nan 0.000 0.476 197 Q N 0.199 119.994 119.800 -0.009 0.000 2.397 197 Q HA 0.494 4.834 4.340 0.000 0.000 0.275 197 Q C -0.752 175.324 176.000 0.127 0.000 1.090 197 Q CA -0.404 55.430 55.803 0.052 0.000 0.809 197 Q CB 1.971 30.751 28.738 0.070 0.000 1.362 197 Q HN 0.131 nan 8.270 nan 0.000 0.431 198 S N 1.880 117.651 115.700 0.120 0.000 2.546 198 S HA 0.223 4.693 4.470 0.000 0.000 0.290 198 S C -0.392 174.345 174.600 0.229 0.000 1.290 198 S CA 0.059 58.361 58.200 0.170 0.000 1.069 198 S CB -0.052 63.217 63.200 0.115 0.000 0.846 198 S HN 0.448 nan 8.310 nan 0.000 0.495 199 I N 4.693 125.449 120.570 0.309 0.000 2.497 199 I HA 0.266 4.436 4.170 0.000 0.000 0.284 199 I C -0.445 175.848 176.117 0.293 0.000 1.060 199 I CA -0.402 61.062 61.300 0.274 0.000 1.071 199 I CB 2.248 40.352 38.000 0.173 0.000 1.216 199 I HN 0.515 nan 8.210 nan 0.000 0.442 200 T N 4.068 118.794 114.554 0.286 0.000 2.863 200 T HA 0.260 4.610 4.350 0.000 0.000 0.285 200 T C -0.810 173.969 174.700 0.132 0.000 1.009 200 T CA -0.418 61.804 62.100 0.203 0.000 0.989 200 T CB 1.999 70.930 68.868 0.104 0.000 1.004 200 T HN 0.599 nan 8.240 nan 0.000 0.455 201 c N 4.605 123.132 118.600 -0.120 0.000 2.307 201 c HA 0.527 5.097 4.570 0.000 0.000 0.340 201 c C -0.424 173.443 174.090 -0.370 0.000 1.275 201 c CA -0.824 55.124 56.329 -0.636 0.000 1.811 201 c CB -1.065 40.991 42.510 -0.756 0.000 2.372 201 c HN 0.793 nan 8.230 nan 0.000 0.531 202 N N 5.461 123.931 118.700 -0.384 0.000 2.476 202 N HA 0.413 5.154 4.740 0.000 0.000 0.257 202 N C -1.179 174.179 175.510 -0.252 0.000 0.970 202 N CA -0.260 52.649 53.050 -0.235 0.000 0.938 202 N CB 1.891 40.284 38.487 -0.156 0.000 1.144 202 N HN 0.479 nan 8.380 nan 0.000 0.500 203 V N 1.027 120.813 119.914 -0.214 0.000 2.448 203 V HA 0.729 4.849 4.120 0.000 0.000 0.295 203 V C 0.050 176.053 176.094 -0.153 0.000 1.025 203 V CA -0.814 61.361 62.300 -0.208 0.000 0.859 203 V CB 1.359 33.041 31.823 -0.234 0.000 0.988 203 V HN 0.748 nan 8.190 nan 0.000 0.431 204 A N 2.945 125.683 122.820 -0.138 0.000 2.356 204 A HA 0.855 5.175 4.320 0.000 0.000 0.323 204 A C -0.936 176.616 177.584 -0.053 0.000 1.119 204 A CA -0.496 51.489 52.037 -0.087 0.000 0.790 204 A CB 1.277 20.229 19.000 -0.080 0.000 1.273 204 A HN 1.043 nan 8.150 nan 0.000 0.452 205 H N 2.363 121.346 119.070 -0.144 0.000 2.852 205 H HA 0.354 4.910 4.556 0.000 0.000 0.274 205 H C -2.297 172.982 175.328 -0.082 0.000 1.321 205 H CA -1.695 54.268 56.048 -0.143 0.000 1.582 205 H CB 1.268 30.946 29.762 -0.141 0.000 1.699 205 H HN 0.314 nan 8.280 nan 0.000 0.546 206 P HA -0.271 nan 4.420 nan 0.000 0.218 206 P C 1.345 178.458 177.300 -0.311 0.000 1.154 206 P CA 2.080 65.049 63.100 -0.219 0.000 0.872 206 P CB 0.142 31.753 31.700 -0.148 0.000 0.790 207 A N 0.395 122.889 122.820 -0.542 0.000 1.978 207 A HA -0.152 4.168 4.320 0.000 0.000 0.220 207 A C 2.194 179.596 177.584 -0.303 0.000 1.170 207 A CA 2.365 54.147 52.037 -0.425 0.000 0.636 207 A CB -1.219 17.522 19.000 -0.433 0.000 0.810 207 A HN 0.448 nan 8.150 nan 0.000 0.448 208 S N -2.543 112.933 115.700 -0.374 0.000 2.578 208 S HA 0.315 4.785 4.470 0.000 0.000 0.231 208 S C 0.456 175.034 174.600 -0.038 0.000 0.994 208 S CA 0.730 58.895 58.200 -0.058 0.000 0.956 208 S CB -0.249 63.062 63.200 0.185 0.000 0.870 208 S HN 0.807 nan 8.310 nan 0.000 0.494 209 S N 0.777 116.423 115.700 -0.091 0.000 3.682 209 S HA -0.129 4.341 4.470 0.000 0.000 0.354 209 S C 0.048 174.633 174.600 -0.026 0.000 1.034 209 S CA 0.909 59.076 58.200 -0.054 0.000 1.084 209 S CB -2.366 60.814 63.200 -0.033 0.000 0.903 209 S HN 0.746 nan 8.310 nan 0.000 0.470 210 T N 1.850 116.396 114.554 -0.013 0.000 2.795 210 T HA 0.594 4.944 4.350 0.000 0.000 0.282 210 T C -0.076 174.613 174.700 -0.018 0.000 0.980 210 T CA -0.375 61.731 62.100 0.010 0.000 1.012 210 T CB 1.511 70.422 68.868 0.072 0.000 0.936 210 T HN 0.298 nan 8.240 nan 0.000 0.457 211 Q N 3.163 122.945 119.800 -0.031 0.000 2.961 211 Q HA 0.463 4.803 4.340 0.000 0.000 0.223 211 Q C -1.207 174.762 176.000 -0.051 0.000 0.859 211 Q CA -0.648 55.126 55.803 -0.048 0.000 0.771 211 Q CB 0.566 29.279 28.738 -0.043 0.000 1.389 211 Q HN 0.595 nan 8.270 nan 0.000 0.460 212 V N -0.170 119.702 119.914 -0.071 0.000 2.769 212 V HA 0.888 5.008 4.120 0.000 0.000 0.312 212 V C -0.901 175.141 176.094 -0.087 0.000 1.058 212 V CA -0.493 61.764 62.300 -0.072 0.000 0.952 212 V CB 2.292 34.063 31.823 -0.086 0.000 1.019 212 V HN 0.549 nan 8.190 nan 0.000 0.445 213 D N 2.466 122.827 120.400 -0.065 0.000 2.649 213 D HA 0.568 5.209 4.640 0.000 0.000 0.249 213 D C -0.848 175.428 176.300 -0.041 0.000 1.112 213 D CA -0.355 53.608 54.000 -0.061 0.000 0.850 213 D CB 2.021 42.801 40.800 -0.033 0.000 1.399 213 D HN 0.533 nan 8.370 nan 0.000 0.503 214 K N 1.650 122.023 120.400 -0.046 0.000 2.502 214 K HA 0.291 4.611 4.320 0.000 0.000 0.254 214 K C -0.410 176.220 176.600 0.051 0.000 0.947 214 K CA -0.643 55.644 56.287 0.000 0.000 0.834 214 K CB 2.713 35.203 32.500 -0.016 0.000 1.112 214 K HN 0.280 nan 8.250 nan 0.000 0.427 215 K N 3.121 123.575 120.400 0.091 0.000 2.201 215 K HA 0.295 4.615 4.320 0.000 0.000 0.278 215 K C -0.338 176.377 176.600 0.192 0.000 1.027 215 K CA -0.660 55.717 56.287 0.149 0.000 0.909 215 K CB 0.559 33.142 32.500 0.139 0.000 1.062 215 K HN 0.311 nan 8.250 nan 0.000 0.465 216 I N 4.950 125.670 120.570 0.250 0.000 2.347 216 I HA 0.071 4.241 4.170 0.000 0.000 0.294 216 I C 0.085 176.486 176.117 0.474 0.000 1.090 216 I CA 0.254 61.709 61.300 0.259 0.000 1.314 216 I CB 0.695 38.731 38.000 0.060 0.000 1.423 216 I HN 0.489 nan 8.210 nan 0.000 0.503 217 E N 7.767 128.191 120.200 0.373 0.000 2.214 217 E HA 0.461 4.812 4.350 0.000 0.000 0.274 217 E C -2.266 174.582 176.600 0.412 0.000 0.977 217 E CA -2.240 54.374 56.400 0.357 0.000 0.827 217 E CB 0.739 30.549 29.700 0.183 0.000 1.130 217 E HN 0.205 nan 8.360 nan 0.000 0.394 218 P HA 0.066 nan 4.420 nan 0.000 0.266 218 P C 0.174 177.572 177.300 0.163 0.000 1.195 218 P CA 0.199 63.436 63.100 0.229 0.000 0.768 218 P CB 0.707 32.353 31.700 -0.090 0.000 0.838 219 R N 1.295 121.893 120.500 0.163 0.000 2.828 219 R HA 0.576 4.916 4.340 0.000 0.000 0.270 219 R C 0.365 176.703 176.300 0.063 0.000 1.244 219 R CA 0.260 56.422 56.100 0.104 0.000 1.143 219 R CB -0.398 29.959 30.300 0.094 0.000 1.128 219 R HN 0.784 nan 8.270 nan 0.000 0.587 220 G N 0.956 109.784 108.800 0.047 0.000 2.719 220 G HA2 -0.119 3.841 3.960 0.000 0.000 0.686 220 G HA3 -0.119 3.841 3.960 0.000 0.000 0.686 220 G C -2.241 172.674 174.900 0.024 0.000 1.201 220 G CA -1.109 44.010 45.100 0.031 0.000 0.768 220 G HN 0.471 nan 8.290 nan 0.000 0.629 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.108 63.100 0.014 0.000 0.800 221 P CB 0.000 31.707 31.700 0.011 0.000 0.726