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 2zuq_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLKL ScAASGFAFS SYDMSWVRQT PEKRLEWVAY DATA SEQUENCE ISSGGGSTYY PDTVKGRFTI SRDNAKNTLY LQMSSLKSED TAMYYcARPD DATA SEQUENCE XXXXAMDYWG QGTSVTVSSX KTTAPSVYPL APVCGDTTGS SVTLGcLVKG DATA SEQUENCE YFPEPVTLTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVT SSTWPSQSIT DATA SEQUENCE cNVAHPASST KVDKKIEPRG 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 0.000 176.540 176.600 -0.100 0.000 1.382 1 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 1 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 2 V N 2.428 122.207 119.914 -0.225 0.000 2.384 2 V HA 0.635 4.755 4.120 0.000 0.000 0.287 2 V C -1.213 174.759 176.094 -0.203 0.000 1.020 2 V CA -0.178 61.993 62.300 -0.216 0.000 0.850 2 V CB 1.417 32.915 31.823 -0.541 0.000 0.987 2 V HN 0.363 nan 8.190 nan 0.000 0.436 3 Q N 4.935 124.735 119.800 -0.000 0.000 2.413 3 Q HA 0.713 5.053 4.340 0.000 0.000 0.276 3 Q C -1.765 174.295 176.000 0.101 0.000 1.099 3 Q CA -0.877 54.934 55.803 0.014 0.000 0.814 3 Q CB 2.774 31.514 28.738 0.003 0.000 1.379 3 Q HN 0.819 nan 8.270 nan 0.000 0.436 4 L N 1.601 122.869 121.223 0.074 0.000 2.464 4 L HA 0.570 4.910 4.340 0.000 0.000 0.266 4 L C -1.059 175.845 176.870 0.058 0.000 0.965 4 L CA -0.991 53.895 54.840 0.077 0.000 0.833 4 L CB 2.224 44.325 42.059 0.068 0.000 1.296 4 L HN 0.373 nan 8.230 nan 0.000 0.405 5 V N -0.188 119.750 119.914 0.040 0.000 2.439 5 V HA 0.408 4.528 4.120 0.000 0.000 0.277 5 V C -0.134 175.990 176.094 0.050 0.000 1.008 5 V CA -0.709 61.617 62.300 0.043 0.000 0.846 5 V CB 1.039 32.877 31.823 0.026 0.000 1.031 5 V HN 0.778 nan 8.190 nan 0.000 0.441 6 E N 3.493 123.741 120.200 0.081 0.000 2.345 6 E HA 0.787 5.137 4.350 0.000 0.000 0.259 6 E C -0.183 176.491 176.600 0.123 0.000 1.117 6 E CA -0.117 56.374 56.400 0.152 0.000 0.913 6 E CB 1.904 31.769 29.700 0.275 0.000 1.057 6 E HN 1.018 nan 8.360 nan 0.000 0.432 7 S N -1.708 114.073 115.700 0.135 0.000 2.656 7 S HA 0.558 5.028 4.470 0.000 0.000 0.265 7 S C 0.011 174.635 174.600 0.039 0.000 1.110 7 S CA -0.637 57.601 58.200 0.063 0.000 0.821 7 S CB 0.665 63.887 63.200 0.036 0.000 1.099 7 S HN 1.425 nan 8.310 nan 0.000 0.471 8 G N -0.719 108.079 108.800 -0.004 0.000 2.742 8 G HA2 0.460 4.420 3.960 0.000 0.000 0.257 8 G HA3 0.460 4.420 3.960 0.000 0.000 0.257 8 G C 0.237 175.094 174.900 -0.072 0.000 1.143 8 G CA -0.130 44.952 45.100 -0.029 0.000 1.064 8 G HN 2.161 nan 8.290 nan 0.000 0.529 9 G N -1.297 107.453 108.800 -0.083 0.000 2.617 9 G HA2 0.792 4.752 3.960 0.000 0.000 0.305 9 G HA3 0.792 4.752 3.960 0.000 0.000 0.305 9 G C 0.346 175.182 174.900 -0.107 0.000 1.436 9 G CA 1.023 46.054 45.100 -0.115 0.000 1.036 9 G HN 1.420 nan 8.290 nan 0.000 0.589 10 G N 0.347 109.088 108.800 -0.099 0.000 2.844 10 G HA2 0.612 4.572 3.960 0.000 0.000 0.204 10 G HA3 0.612 4.572 3.960 0.000 0.000 0.204 10 G C -0.373 174.477 174.900 -0.083 0.000 1.815 10 G CA -0.094 44.944 45.100 -0.102 0.000 0.739 10 G HN 1.187 nan 8.290 nan 0.000 0.807 11 L N 0.532 121.727 121.223 -0.047 0.000 2.325 11 L HA 0.826 5.166 4.340 0.000 0.000 0.279 11 L C -0.694 176.176 176.870 -0.000 0.000 1.054 11 L CA -0.737 54.097 54.840 -0.010 0.000 0.804 11 L CB 1.918 44.003 42.059 0.043 0.000 1.200 11 L HN 0.346 nan 8.230 nan 0.000 0.436 12 V N 4.534 124.454 119.914 0.011 0.000 2.932 12 V HA 0.479 4.599 4.120 0.000 0.000 0.307 12 V C -1.019 175.092 176.094 0.029 0.000 1.147 12 V CA -0.822 61.480 62.300 0.004 0.000 0.951 12 V CB 2.372 34.175 31.823 -0.033 0.000 1.031 12 V HN 0.936 nan 8.190 nan 0.000 0.426 13 K N 5.877 126.293 120.400 0.027 0.000 2.202 13 K HA 0.576 4.896 4.320 0.000 0.000 0.264 13 K C -2.668 173.950 176.600 0.030 0.000 1.010 13 K CA -1.534 54.775 56.287 0.036 0.000 0.940 13 K CB 0.117 32.635 32.500 0.030 0.000 0.983 13 K HN 0.369 nan 8.250 nan 0.000 0.475 14 P HA -0.155 nan 4.420 nan 0.000 0.266 14 P C 0.793 178.106 177.300 0.021 0.000 1.180 14 P CA 1.623 64.742 63.100 0.032 0.000 0.765 14 P CB 0.247 31.967 31.700 0.032 0.000 0.806 15 G N 1.266 110.078 108.800 0.021 0.000 2.228 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.270 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.270 15 G C 0.798 175.701 174.900 0.006 0.000 0.976 15 G CA 0.373 45.480 45.100 0.013 0.000 0.636 15 G HN 0.904 nan 8.290 nan 0.000 0.542 16 G N -0.757 108.046 108.800 0.004 0.000 2.583 16 G HA2 0.550 4.510 3.960 0.000 0.000 0.275 16 G HA3 0.550 4.510 3.960 0.000 0.000 0.275 16 G C 0.152 175.032 174.900 -0.032 0.000 1.342 16 G CA 0.920 46.012 45.100 -0.013 0.000 1.030 16 G HN 1.154 nan 8.290 nan 0.000 0.520 17 S N -1.895 113.770 115.700 -0.059 0.000 2.607 17 S HA 0.706 5.176 4.470 0.000 0.000 0.273 17 S C -1.322 173.202 174.600 -0.127 0.000 1.148 17 S CA -0.337 57.804 58.200 -0.098 0.000 0.833 17 S CB 2.001 65.148 63.200 -0.088 0.000 1.130 17 S HN 1.532 nan 8.310 nan 0.000 0.470 18 L N 1.232 122.346 121.223 -0.181 0.000 4.168 18 L HA 0.463 4.803 4.340 0.000 0.000 0.240 18 L C -2.092 174.612 176.870 -0.275 0.000 1.025 18 L CA -0.305 54.416 54.840 -0.199 0.000 1.024 18 L CB 0.911 42.858 42.059 -0.186 0.000 1.660 18 L HN 0.727 nan 8.230 nan 0.000 0.427 19 K N 4.922 125.184 120.400 -0.229 0.000 2.376 19 K HA 0.866 5.187 4.320 0.000 0.000 0.257 19 K C -1.727 174.769 176.600 -0.174 0.000 0.939 19 K CA -0.697 55.449 56.287 -0.235 0.000 0.809 19 K CB 1.253 33.639 32.500 -0.191 0.000 1.121 19 K HN 0.730 nan 8.250 nan 0.000 0.425 20 L N 2.353 123.451 121.223 -0.210 0.000 2.334 20 L HA 0.577 4.917 4.340 0.000 0.000 0.273 20 L C -0.544 176.420 176.870 0.157 0.000 1.013 20 L CA -1.030 53.752 54.840 -0.096 0.000 0.816 20 L CB 2.029 43.926 42.059 -0.269 0.000 1.278 20 L HN 0.681 nan 8.230 nan 0.000 0.431 21 S N -0.142 115.717 115.700 0.265 0.000 2.532 21 S HA 0.381 4.851 4.470 0.000 0.000 0.299 21 S C -0.757 173.992 174.600 0.248 0.000 1.105 21 S CA -0.774 57.616 58.200 0.316 0.000 1.018 21 S CB 1.525 64.903 63.200 0.296 0.000 1.021 21 S HN 0.703 nan 8.310 nan 0.000 0.483 22 c N 3.979 122.699 118.600 0.201 0.000 2.281 22 c HA 0.727 5.298 4.570 0.000 0.000 0.336 22 c C 0.901 174.960 174.090 -0.051 0.000 1.217 22 c CA -0.384 55.973 56.329 0.046 0.000 1.730 22 c CB -1.670 40.755 42.510 -0.141 0.000 2.338 22 c HN 1.012 nan 8.230 nan 0.000 0.521 23 A N 5.821 128.619 122.820 -0.036 0.000 2.376 23 A HA 0.596 4.916 4.320 0.000 0.000 0.298 23 A C 0.536 178.073 177.584 -0.077 0.000 1.271 23 A CA 0.132 52.115 52.037 -0.089 0.000 0.926 23 A CB -0.072 18.895 19.000 -0.055 0.000 1.141 23 A HN 1.471 nan 8.150 nan 0.000 0.539 24 A N 2.572 125.304 122.820 -0.146 0.000 2.309 24 A HA 0.704 5.024 4.320 0.000 0.000 0.298 24 A C 0.307 177.802 177.584 -0.149 0.000 1.165 24 A CA -0.288 51.719 52.037 -0.049 0.000 0.821 24 A CB 0.674 19.726 19.000 0.087 0.000 1.102 24 A HN 1.110 nan 8.150 nan 0.000 0.500 25 S N 0.756 116.422 115.700 -0.056 0.000 2.614 25 S HA 0.553 5.023 4.470 0.000 0.000 0.259 25 S C 0.022 174.606 174.600 -0.026 0.000 1.118 25 S CA 0.324 58.465 58.200 -0.098 0.000 1.065 25 S CB 0.437 63.592 63.200 -0.075 0.000 1.121 25 S HN 2.413 nan 8.310 nan 0.000 0.458 26 G N 3.175 111.932 108.800 -0.073 0.000 2.165 26 G HA2 0.056 4.016 3.960 0.000 0.000 0.144 26 G HA3 0.056 4.016 3.960 0.000 0.000 0.144 26 G C -0.500 174.474 174.900 0.122 0.000 1.049 26 G CA 0.044 45.150 45.100 0.010 0.000 0.741 26 G HN 1.356 nan 8.290 nan 0.000 0.493 27 F N -2.297 117.630 119.950 -0.038 0.000 2.713 27 F HA 0.798 5.325 4.527 0.000 0.000 0.311 27 F C 0.156 175.987 175.800 0.050 0.000 1.141 27 F CA -1.413 56.567 58.000 -0.034 0.000 0.939 27 F CB 0.931 39.841 39.000 -0.150 0.000 1.325 27 F HN 0.609 nan 8.300 nan 0.000 0.453 28 A N 2.537 125.473 122.820 0.193 0.000 3.052 28 A HA 0.121 4.441 4.320 0.000 0.000 0.285 28 A C 0.920 178.596 177.584 0.154 0.000 1.928 28 A CA -0.007 52.122 52.037 0.154 0.000 1.453 28 A CB -1.765 17.372 19.000 0.229 0.000 0.970 28 A HN 0.883 nan 8.150 nan 0.000 0.603 29 F N 3.074 122.833 119.950 -0.319 0.000 2.043 29 F HA -0.325 4.202 4.527 0.000 0.000 0.297 29 F C 2.659 178.475 175.800 0.027 0.000 1.118 29 F CA 2.865 60.667 58.000 -0.330 0.000 1.202 29 F CB -0.242 38.495 39.000 -0.437 0.000 0.965 29 F HN 0.556 nan 8.300 nan 0.000 0.482 30 S N -0.702 115.107 115.700 0.182 0.000 2.537 30 S HA -0.130 4.340 4.470 0.000 0.000 0.240 30 S C 1.761 176.379 174.600 0.030 0.000 0.981 30 S CA 1.118 59.388 58.200 0.116 0.000 0.948 30 S CB -0.969 62.317 63.200 0.143 0.000 0.759 30 S HN 0.550 nan 8.310 nan 0.000 0.531 31 S N -1.133 114.604 115.700 0.062 0.000 2.470 31 S HA 0.282 4.753 4.470 0.000 0.000 0.222 31 S C 0.370 174.934 174.600 -0.060 0.000 1.024 31 S CA -0.497 57.716 58.200 0.021 0.000 0.931 31 S CB -0.527 62.708 63.200 0.058 0.000 0.791 31 S HN 0.520 nan 8.310 nan 0.000 0.513 32 Y N 2.484 122.745 120.300 -0.065 0.000 2.334 32 Y HA 0.517 5.067 4.550 0.000 0.000 0.325 32 Y C 0.489 176.271 175.900 -0.196 0.000 1.308 32 Y CA -0.840 57.200 58.100 -0.101 0.000 1.389 32 Y CB 0.281 38.702 38.460 -0.066 0.000 1.328 32 Y HN 0.085 nan 8.280 nan 0.000 0.532 33 D N 0.354 120.727 120.400 -0.046 0.000 2.388 33 D HA 0.445 5.085 4.640 0.000 0.000 0.254 33 D C -0.588 175.522 176.300 -0.317 0.000 1.111 33 D CA -0.111 53.760 54.000 -0.214 0.000 0.993 33 D CB 0.694 41.355 40.800 -0.231 0.000 1.118 33 D HN 0.164 nan 8.370 nan 0.000 0.502 34 M N 0.170 119.489 119.600 -0.467 0.000 2.518 34 M HA 0.442 4.922 4.480 0.000 0.000 0.300 34 M C -0.589 175.452 176.300 -0.431 0.000 1.175 34 M CA -0.900 54.165 55.300 -0.392 0.000 0.890 34 M CB 1.473 33.912 32.600 -0.268 0.000 1.710 34 M HN 0.498 nan 8.290 nan 0.000 0.453 35 S N 0.041 115.561 115.700 -0.300 0.000 2.627 35 S HA 0.824 5.294 4.470 0.000 0.000 0.283 35 S C -2.024 172.516 174.600 -0.100 0.000 1.127 35 S CA -0.730 57.451 58.200 -0.032 0.000 0.863 35 S CB 1.978 65.236 63.200 0.097 0.000 1.121 35 S HN 0.740 nan 8.310 nan 0.000 0.479 36 W N 1.285 122.707 121.300 0.203 0.000 2.521 36 W HA 0.583 5.243 4.660 0.000 0.000 0.310 36 W C -1.302 175.345 176.519 0.214 0.000 1.000 36 W CA -0.595 56.868 57.345 0.197 0.000 1.353 36 W CB 1.922 31.524 29.460 0.238 0.000 1.276 36 W HN 0.639 nan 8.180 nan 0.000 0.417 37 V N 4.797 124.970 119.914 0.432 0.000 2.483 37 V HA 0.569 4.689 4.120 0.000 0.000 0.295 37 V C 0.270 176.572 176.094 0.345 0.000 1.035 37 V CA -1.018 61.505 62.300 0.371 0.000 0.896 37 V CB 1.334 33.348 31.823 0.318 0.000 0.986 37 V HN 0.520 nan 8.190 nan 0.000 0.447 38 R N 3.402 123.951 120.500 0.081 0.000 2.828 38 R HA 0.770 5.110 4.340 0.000 0.000 0.264 38 R C -0.866 175.466 176.300 0.055 0.000 1.022 38 R CA -0.901 55.057 56.100 -0.237 0.000 1.021 38 R CB 1.950 31.689 30.300 -0.936 0.000 1.163 38 R HN 0.667 nan 8.270 nan 0.000 0.494 39 Q N 1.590 121.432 119.800 0.071 0.000 2.292 39 Q HA 0.204 4.544 4.340 0.000 0.000 0.270 39 Q C -0.830 175.211 176.000 0.070 0.000 1.024 39 Q CA -0.670 55.218 55.803 0.141 0.000 0.768 39 Q CB 2.115 31.027 28.738 0.289 0.000 1.250 39 Q HN 0.858 nan 8.270 nan 0.000 0.447 40 T N 0.717 115.305 114.554 0.056 0.000 2.701 40 T HA 0.260 4.610 4.350 0.000 0.000 0.303 40 T C -1.802 172.933 174.700 0.059 0.000 1.030 40 T CA -1.023 61.107 62.100 0.051 0.000 1.010 40 T CB 0.476 69.373 68.868 0.049 0.000 1.007 40 T HN 0.446 nan 8.240 nan 0.000 0.532 41 P HA 0.015 nan 4.420 nan 0.000 0.222 41 P C 0.911 178.246 177.300 0.059 0.000 1.147 41 P CA 0.749 63.885 63.100 0.060 0.000 0.790 41 P CB -0.017 31.724 31.700 0.068 0.000 0.780 42 E N -0.829 119.403 120.200 0.054 0.000 2.478 42 E HA -0.060 4.290 4.350 0.000 0.000 0.198 42 E C 0.669 177.295 176.600 0.044 0.000 1.046 42 E CA 0.433 56.861 56.400 0.048 0.000 0.870 42 E CB -0.393 29.333 29.700 0.043 0.000 0.818 42 E HN 0.028 nan 8.360 nan 0.000 0.527 43 K N -1.514 118.916 120.400 0.050 0.000 3.548 43 K HA -0.184 4.136 4.320 0.000 0.000 0.296 43 K C 0.163 176.789 176.600 0.043 0.000 1.324 43 K CA 0.752 57.067 56.287 0.047 0.000 0.976 43 K CB -1.328 31.192 32.500 0.034 0.000 1.294 43 K HN 0.053 nan 8.250 nan 0.000 0.464 44 R N 1.067 121.595 120.500 0.047 0.000 2.756 44 R HA 0.271 4.611 4.340 0.000 0.000 0.264 44 R C -0.430 175.909 176.300 0.065 0.000 1.026 44 R CA 0.491 56.620 56.100 0.049 0.000 1.121 44 R CB 0.317 30.645 30.300 0.047 0.000 0.999 44 R HN 0.259 nan 8.270 nan 0.000 0.449 45 L N 3.848 125.115 121.223 0.074 0.000 2.388 45 L HA 0.351 4.691 4.340 0.000 0.000 0.267 45 L C -0.602 176.354 176.870 0.143 0.000 0.995 45 L CA -0.290 54.617 54.840 0.112 0.000 0.864 45 L CB 1.429 43.550 42.059 0.103 0.000 1.216 45 L HN 0.690 nan 8.230 nan 0.000 0.430 46 E N 2.412 122.698 120.200 0.142 0.000 2.166 46 E HA 0.175 4.525 4.350 0.000 0.000 0.275 46 E C -1.233 175.507 176.600 0.233 0.000 0.941 46 E CA -0.762 55.734 56.400 0.161 0.000 0.784 46 E CB 2.133 31.883 29.700 0.084 0.000 1.115 46 E HN 0.372 nan 8.360 nan 0.000 0.399 47 W N 3.993 125.365 121.300 0.119 0.000 2.251 47 W HA 0.293 4.953 4.660 0.000 0.000 0.329 47 W C -0.441 176.188 176.519 0.182 0.000 1.234 47 W CA -0.211 57.224 57.345 0.149 0.000 1.228 47 W CB 0.701 30.233 29.460 0.120 0.000 1.135 47 W HN 0.316 nan 8.180 nan 0.000 0.576 48 V N 3.731 123.318 119.914 -0.544 0.000 3.251 48 V HA 0.502 4.623 4.120 0.000 0.000 0.239 48 V C 0.416 176.269 176.094 -0.401 0.000 1.332 48 V CA 0.724 62.792 62.300 -0.388 0.000 1.224 48 V CB 0.037 31.936 31.823 0.127 0.000 1.004 48 V HN 0.807 nan 8.190 nan 0.000 0.464 49 A N -0.980 121.745 122.820 -0.158 0.000 2.612 49 A HA 0.766 5.086 4.320 0.000 0.000 0.293 49 A C -2.262 175.680 177.584 0.595 0.000 1.075 49 A CA -0.320 51.823 52.037 0.176 0.000 0.680 49 A CB 1.534 20.785 19.000 0.418 0.000 1.279 49 A HN 0.211 nan 8.150 nan 0.000 0.411 50 Y N 0.705 121.207 120.300 0.336 0.000 2.362 50 Y HA 0.637 5.187 4.550 0.000 0.000 0.326 50 Y C -1.157 174.874 175.900 0.218 0.000 1.083 50 Y CA -0.481 57.854 58.100 0.392 0.000 1.073 50 Y CB 1.377 40.157 38.460 0.534 0.000 1.211 50 Y HN 0.853 nan 8.280 nan 0.000 0.433 51 I N 5.598 126.130 120.570 -0.064 0.000 2.493 51 I HA 0.497 4.667 4.170 0.000 0.000 0.298 51 I C -0.330 175.710 176.117 -0.129 0.000 0.998 51 I CA -0.549 60.735 61.300 -0.027 0.000 1.137 51 I CB 1.386 39.400 38.000 0.024 0.000 1.310 51 I HN 0.758 nan 8.210 nan 0.000 0.445 52 S N 4.017 119.751 115.700 0.055 0.000 2.592 52 S HA 0.072 4.542 4.470 0.000 0.000 0.271 52 S C 1.236 175.833 174.600 -0.005 0.000 1.326 52 S CA 0.047 58.298 58.200 0.085 0.000 1.024 52 S CB 1.595 64.882 63.200 0.146 0.000 0.921 52 S HN 0.814 nan 8.310 nan 0.000 0.527 53 S N 2.671 118.360 115.700 -0.018 0.000 2.406 53 S HA -0.170 4.300 4.470 0.000 0.000 0.242 53 S C 1.422 176.014 174.600 -0.014 0.000 1.079 53 S CA 1.766 59.938 58.200 -0.047 0.000 1.133 53 S CB -1.273 61.903 63.200 -0.039 0.000 1.005 53 S HN 1.203 nan 8.310 nan 0.000 0.443 54 G N -1.392 107.418 108.800 0.016 0.000 4.084 54 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 54 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 54 G C 0.895 175.820 174.900 0.043 0.000 1.303 54 G CA 0.190 45.311 45.100 0.034 0.000 1.289 54 G HN 1.172 nan 8.290 nan 0.000 0.609 55 G N -0.325 108.503 108.800 0.047 0.000 2.243 55 G HA2 -0.308 3.652 3.960 0.000 0.000 0.276 55 G HA3 -0.308 3.652 3.960 0.000 0.000 0.276 55 G C 1.434 176.356 174.900 0.037 0.000 0.997 55 G CA 0.953 46.086 45.100 0.055 0.000 0.693 55 G HN 1.022 nan 8.290 nan 0.000 0.529 56 G N 0.394 109.212 108.800 0.029 0.000 2.575 56 G HA2 0.228 4.188 3.960 0.000 0.000 0.215 56 G HA3 0.228 4.188 3.960 0.000 0.000 0.215 56 G C 1.147 176.039 174.900 -0.014 0.000 1.262 56 G CA 1.684 46.795 45.100 0.018 0.000 0.807 56 G HN 1.630 nan 8.290 nan 0.000 0.567 57 S N -0.306 115.369 115.700 -0.042 0.000 2.578 57 S HA 0.604 5.074 4.470 0.000 0.000 0.283 57 S C -0.228 174.183 174.600 -0.315 0.000 1.195 57 S CA -0.088 57.993 58.200 -0.199 0.000 1.050 57 S CB 1.761 64.825 63.200 -0.226 0.000 1.012 57 S HN 0.786 nan 8.310 nan 0.000 0.511 58 T N -0.719 113.546 114.554 -0.483 0.000 2.916 58 T HA 0.742 5.092 4.350 0.000 0.000 0.292 58 T C -1.404 172.824 174.700 -0.787 0.000 1.055 58 T CA -0.721 61.106 62.100 -0.454 0.000 1.009 58 T CB 0.708 69.458 68.868 -0.196 0.000 1.118 58 T HN 0.658 nan 8.240 nan 0.000 0.497 59 Y N -0.574 119.625 120.300 -0.169 0.000 2.553 59 Y HA 0.705 5.255 4.550 0.000 0.000 0.347 59 Y C -1.190 174.513 175.900 -0.329 0.000 1.019 59 Y CA -1.364 56.692 58.100 -0.073 0.000 1.032 59 Y CB 1.957 40.537 38.460 0.200 0.000 1.284 59 Y HN 0.744 nan 8.280 nan 0.000 0.466 60 Y N 0.963 121.463 120.300 0.335 0.000 2.544 60 Y HA 0.497 5.048 4.550 0.000 0.000 0.342 60 Y C -2.626 173.189 175.900 -0.141 0.000 1.062 60 Y CA -2.781 55.278 58.100 -0.067 0.000 1.023 60 Y CB 1.750 40.179 38.460 -0.052 0.000 1.308 60 Y HN 0.321 nan 8.280 nan 0.000 0.457 61 P HA -0.015 nan 4.420 nan 0.000 0.267 61 P C -0.077 177.214 177.300 -0.016 0.000 1.200 61 P CA 0.169 63.205 63.100 -0.107 0.000 0.772 61 P CB 1.182 32.739 31.700 -0.239 0.000 0.855 62 D N 0.810 121.231 120.400 0.035 0.000 2.271 62 D HA -0.125 4.515 4.640 0.000 0.000 0.207 62 D C 1.743 178.008 176.300 -0.058 0.000 0.983 62 D CA 1.761 55.766 54.000 0.008 0.000 0.878 62 D CB -0.513 40.304 40.800 0.027 0.000 0.920 62 D HN 0.516 nan 8.370 nan 0.000 0.479 63 T N -2.167 112.334 114.554 -0.088 0.000 3.035 63 T HA -0.054 4.296 4.350 0.000 0.000 0.268 63 T C 1.772 176.317 174.700 -0.259 0.000 1.109 63 T CA 1.073 63.092 62.100 -0.136 0.000 1.119 63 T CB -0.096 68.705 68.868 -0.112 0.000 0.900 63 T HN 0.157 nan 8.240 nan 0.000 0.503 64 V N -3.561 116.160 119.914 -0.323 0.000 3.432 64 V HA 0.435 4.555 4.120 0.000 0.000 0.298 64 V C 0.569 176.430 176.094 -0.387 0.000 1.464 64 V CA -0.924 61.048 62.300 -0.547 0.000 1.046 64 V CB -0.390 30.782 31.823 -1.084 0.000 0.887 64 V HN 0.204 nan 8.190 nan 0.000 0.441 65 K N 1.576 121.837 120.400 -0.232 0.000 2.472 65 K HA 0.349 4.670 4.320 0.000 0.000 0.280 65 K C 1.323 177.809 176.600 -0.189 0.000 1.028 65 K CA 1.436 57.600 56.287 -0.205 0.000 1.045 65 K CB 0.172 32.663 32.500 -0.015 0.000 0.902 65 K HN 0.768 nan 8.250 nan 0.000 0.478 66 G N 4.479 113.142 108.800 -0.228 0.000 2.397 66 G HA2 -0.269 3.691 3.960 0.000 0.000 0.211 66 G HA3 -0.269 3.691 3.960 0.000 0.000 0.211 66 G C 0.841 175.680 174.900 -0.101 0.000 1.077 66 G CA 0.083 45.105 45.100 -0.130 0.000 0.649 66 G HN 0.683 nan 8.290 nan 0.000 0.511 67 R N -0.626 119.822 120.500 -0.087 0.000 2.312 67 R HA 0.448 4.788 4.340 0.000 0.000 0.205 67 R C -0.176 176.359 176.300 0.391 0.000 0.904 67 R CA 0.384 56.537 56.100 0.088 0.000 1.052 67 R CB 0.397 30.731 30.300 0.056 0.000 1.014 67 R HN 0.287 nan 8.270 nan 0.000 0.503 68 F N 0.163 119.926 119.950 -0.311 0.000 2.576 68 F HA 0.367 4.894 4.527 0.000 0.000 0.313 68 F C -0.252 175.334 175.800 -0.358 0.000 1.078 68 F CA -1.303 56.517 58.000 -0.301 0.000 0.921 68 F CB 2.379 41.231 39.000 -0.246 0.000 1.232 68 F HN -0.307 nan 8.300 nan 0.000 0.459 69 T N 2.808 117.369 114.554 0.012 0.000 3.176 69 T HA 0.334 4.684 4.350 0.000 0.000 0.337 69 T C -0.509 174.333 174.700 0.237 0.000 0.957 69 T CA -0.192 61.992 62.100 0.140 0.000 1.092 69 T CB 0.838 69.725 68.868 0.031 0.000 1.018 69 T HN 0.568 nan 8.240 nan 0.000 0.473 70 I N 4.324 125.149 120.570 0.425 0.000 2.243 70 I HA 0.276 4.446 4.170 0.000 0.000 0.297 70 I C 0.572 176.863 176.117 0.291 0.000 1.161 70 I CA 0.006 61.524 61.300 0.364 0.000 1.298 70 I CB -0.224 38.012 38.000 0.394 0.000 1.475 70 I HN 0.680 nan 8.210 nan 0.000 0.561 71 S N 7.449 123.327 115.700 0.297 0.000 2.672 71 S HA 0.705 5.175 4.470 0.000 0.000 0.276 71 S C -0.174 174.637 174.600 0.351 0.000 1.207 71 S CA -0.836 57.537 58.200 0.288 0.000 1.002 71 S CB 1.724 65.076 63.200 0.254 0.000 0.998 71 S HN 0.781 nan 8.310 nan 0.000 0.542 72 R N -0.337 120.339 120.500 0.293 0.000 2.774 72 R HA 0.660 5.000 4.340 0.000 0.000 0.272 72 R C -2.335 174.101 176.300 0.226 0.000 1.000 72 R CA -0.711 55.533 56.100 0.240 0.000 0.906 72 R CB 1.478 31.937 30.300 0.265 0.000 1.227 72 R HN 0.639 nan 8.270 nan 0.000 0.468 73 D N 1.014 121.484 120.400 0.116 0.000 2.336 73 D HA 0.230 4.870 4.640 0.000 0.000 0.248 73 D C -0.784 175.480 176.300 -0.060 0.000 1.326 73 D CA -0.634 53.420 54.000 0.090 0.000 0.973 73 D CB 0.967 41.878 40.800 0.185 0.000 1.255 73 D HN 0.606 nan 8.370 nan 0.000 0.558 74 N N 2.324 121.041 118.700 0.028 0.000 2.515 74 N HA 0.119 4.859 4.740 0.000 0.000 0.191 74 N C 1.290 176.760 175.510 -0.068 0.000 1.182 74 N CA 0.470 53.506 53.050 -0.024 0.000 0.879 74 N CB 0.263 38.883 38.487 0.222 0.000 0.984 74 N HN 0.367 nan 8.380 nan 0.000 0.453 75 A N 0.981 123.769 122.820 -0.054 0.000 1.835 75 A HA 0.057 4.377 4.320 0.000 0.000 0.213 75 A C 1.668 179.192 177.584 -0.100 0.000 1.210 75 A CA 1.001 53.008 52.037 -0.050 0.000 0.605 75 A CB -0.078 18.913 19.000 -0.014 0.000 0.860 75 A HN 0.011 nan 8.150 nan 0.000 0.447 76 K N -0.262 120.070 120.400 -0.113 0.000 2.500 76 K HA 0.210 4.530 4.320 0.000 0.000 0.206 76 K C 0.010 176.439 176.600 -0.285 0.000 1.034 76 K CA 0.032 56.232 56.287 -0.145 0.000 1.179 76 K CB -0.414 32.047 32.500 -0.064 0.000 0.884 76 K HN 0.462 nan 8.250 nan 0.000 0.493 77 N N -0.280 118.146 118.700 -0.456 0.000 2.765 77 N HA -0.189 4.551 4.740 0.000 0.000 0.248 77 N C -0.700 174.191 175.510 -1.031 0.000 1.063 77 N CA 1.598 54.121 53.050 -0.878 0.000 0.862 77 N CB -1.211 36.910 38.487 -0.610 0.000 1.145 77 N HN 0.499 nan 8.380 nan 0.000 0.581 78 T N -2.038 112.110 114.554 -0.677 0.000 2.909 78 T HA 0.543 4.893 4.350 0.000 0.000 0.289 78 T C 0.257 174.601 174.700 -0.594 0.000 1.005 78 T CA -0.913 60.819 62.100 -0.612 0.000 1.084 78 T CB 1.951 70.447 68.868 -0.620 0.000 0.975 78 T HN 0.228 nan 8.240 nan 0.000 0.509 79 L N 2.137 123.149 121.223 -0.352 0.000 2.352 79 L HA 0.722 5.062 4.340 0.000 0.000 0.269 79 L C -1.711 175.039 176.870 -0.200 0.000 1.034 79 L CA -0.927 53.847 54.840 -0.110 0.000 0.806 79 L CB 0.951 43.050 42.059 0.067 0.000 1.244 79 L HN 0.764 nan 8.230 nan 0.000 0.447 80 Y N 3.612 124.144 120.300 0.387 0.000 2.477 80 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 80 Y C -0.994 175.081 175.900 0.293 0.000 0.981 80 Y CA -0.816 57.472 58.100 0.313 0.000 1.033 80 Y CB 1.920 40.456 38.460 0.127 0.000 1.245 80 Y HN 0.499 nan 8.280 nan 0.000 0.455 81 L N 3.272 124.524 121.223 0.047 0.000 2.343 81 L HA 0.500 4.840 4.340 0.000 0.000 0.278 81 L C -0.957 175.671 176.870 -0.403 0.000 0.996 81 L CA -0.510 54.065 54.840 -0.441 0.000 0.831 81 L CB 1.327 42.537 42.059 -1.414 0.000 1.232 81 L HN 0.533 nan 8.230 nan 0.000 0.413 82 Q N 5.813 125.429 119.800 -0.307 0.000 2.430 82 Q HA 0.403 4.743 4.340 0.000 0.000 0.245 82 Q C -1.107 174.591 176.000 -0.503 0.000 1.021 82 Q CA -0.177 55.428 55.803 -0.330 0.000 0.867 82 Q CB 1.196 29.819 28.738 -0.192 0.000 1.210 82 Q HN 0.675 nan 8.270 nan 0.000 0.487 83 M N 1.636 120.822 119.600 -0.689 0.000 2.180 83 M HA 0.220 4.701 4.480 0.000 0.000 0.358 83 M C 0.751 176.816 176.300 -0.392 0.000 1.233 83 M CA -0.056 54.671 55.300 -0.954 0.000 1.114 83 M CB 1.339 33.322 32.600 -1.028 0.000 1.594 83 M HN 0.589 nan 8.290 nan 0.000 0.467 84 S N 0.531 116.139 115.700 -0.154 0.000 3.565 84 S HA 0.378 4.849 4.470 0.000 0.000 0.242 84 S C 0.144 174.780 174.600 0.060 0.000 1.023 84 S CA -0.689 57.489 58.200 -0.037 0.000 1.300 84 S CB 0.288 63.471 63.200 -0.027 0.000 1.198 84 S HN 0.623 nan 8.310 nan 0.000 0.697 85 S N 1.109 116.835 115.700 0.044 0.000 3.396 85 S HA -0.106 4.364 4.470 0.000 0.000 0.135 85 S C -0.058 174.581 174.600 0.065 0.000 0.309 85 S CA 0.120 58.344 58.200 0.040 0.000 1.489 85 S CB -1.927 61.286 63.200 0.022 0.000 0.808 85 S HN 0.474 nan 8.310 nan 0.000 0.264 86 L N 2.669 123.930 121.223 0.063 0.000 2.456 86 L HA 0.088 4.428 4.340 0.000 0.000 0.277 86 L C 0.882 177.790 176.870 0.065 0.000 1.124 86 L CA 0.294 55.188 54.840 0.090 0.000 0.880 86 L CB 0.304 42.397 42.059 0.057 0.000 1.192 86 L HN 0.312 nan 8.230 nan 0.000 0.463 87 K N 1.718 122.155 120.400 0.062 0.000 2.295 87 K HA 0.086 4.406 4.320 0.000 0.000 0.270 87 K C 1.182 177.819 176.600 0.061 0.000 1.011 87 K CA 0.065 56.377 56.287 0.042 0.000 0.953 87 K CB 0.911 33.418 32.500 0.013 0.000 0.956 87 K HN 0.652 nan 8.250 nan 0.000 0.477 88 S N 0.930 116.663 115.700 0.056 0.000 2.603 88 S HA -0.088 4.382 4.470 0.000 0.000 0.229 88 S C 1.123 175.765 174.600 0.070 0.000 0.972 88 S CA 0.673 58.914 58.200 0.069 0.000 0.935 88 S CB -0.112 63.127 63.200 0.066 0.000 0.769 88 S HN 0.546 nan 8.310 nan 0.000 0.536 89 E N 1.863 122.096 120.200 0.055 0.000 2.152 89 E HA -0.044 4.306 4.350 0.000 0.000 0.192 89 E C 1.347 177.994 176.600 0.077 0.000 0.983 89 E CA 1.087 57.517 56.400 0.051 0.000 0.818 89 E CB -0.231 29.482 29.700 0.022 0.000 0.758 89 E HN 0.481 nan 8.360 nan 0.000 0.467 90 D N 0.342 120.805 120.400 0.106 0.000 2.309 90 D HA -0.074 4.566 4.640 0.000 0.000 0.212 90 D C 0.013 176.470 176.300 0.260 0.000 0.968 90 D CA 0.717 54.840 54.000 0.204 0.000 0.882 90 D CB -0.517 40.441 40.800 0.263 0.000 0.918 90 D HN 0.074 nan 8.370 nan 0.000 0.503 91 T N 1.583 116.238 114.554 0.168 0.000 2.576 91 T HA 0.293 4.643 4.350 0.000 0.000 0.251 91 T C 0.303 175.093 174.700 0.149 0.000 1.050 91 T CA 0.297 62.484 62.100 0.147 0.000 1.286 91 T CB -0.156 68.773 68.868 0.102 0.000 1.028 91 T HN 0.187 nan 8.240 nan 0.000 0.509 92 A N 3.762 126.708 122.820 0.210 0.000 2.511 92 A HA 0.744 5.064 4.320 0.000 0.000 0.293 92 A C -0.855 176.815 177.584 0.144 0.000 1.098 92 A CA -1.123 50.980 52.037 0.109 0.000 0.643 92 A CB 1.003 19.991 19.000 -0.019 0.000 1.302 92 A HN 0.626 nan 8.150 nan 0.000 0.446 93 M N 0.390 120.010 119.600 0.032 0.000 2.249 93 M HA 0.624 5.104 4.480 0.000 0.000 0.351 93 M C -1.847 174.379 176.300 -0.122 0.000 1.180 93 M CA 0.172 55.461 55.300 -0.018 0.000 1.127 93 M CB 0.123 32.670 32.600 -0.089 0.000 1.546 93 M HN 0.452 nan 8.290 nan 0.000 0.461 94 Y N 5.165 125.387 120.300 -0.130 0.000 2.575 94 Y HA 0.400 4.950 4.550 0.000 0.000 0.326 94 Y C -1.366 174.626 175.900 0.154 0.000 0.979 94 Y CA -0.309 57.841 58.100 0.082 0.000 1.286 94 Y CB 0.246 38.766 38.460 0.100 0.000 1.093 94 Y HN 0.577 nan 8.280 nan 0.000 0.501 95 Y N 1.081 121.629 120.300 0.413 0.000 2.301 95 Y HA 0.374 4.924 4.550 0.000 0.000 0.325 95 Y C 0.446 176.422 175.900 0.128 0.000 1.203 95 Y CA -0.830 57.460 58.100 0.318 0.000 1.255 95 Y CB 0.943 39.648 38.460 0.407 0.000 1.232 95 Y HN 0.508 nan 8.280 nan 0.000 0.501 96 c N 3.310 121.887 118.600 -0.038 0.000 2.281 96 c HA 0.932 5.502 4.570 0.000 0.000 0.323 96 c C -0.103 173.751 174.090 -0.393 0.000 1.270 96 c CA -0.370 55.609 56.329 -0.583 0.000 1.559 96 c CB -1.542 40.496 42.510 -0.785 0.000 2.239 96 c HN 0.902 nan 8.230 nan 0.000 0.488 97 A N 5.789 128.301 122.820 -0.513 0.000 2.350 97 A HA 0.923 5.243 4.320 0.000 0.000 0.318 97 A C -0.697 176.615 177.584 -0.454 0.000 1.132 97 A CA -0.790 50.865 52.037 -0.636 0.000 0.811 97 A CB 1.119 19.443 19.000 -1.126 0.000 1.313 97 A HN 0.950 nan 8.150 nan 0.000 0.454 98 R N 0.753 120.995 120.500 -0.430 0.000 2.476 98 R HA 0.621 4.961 4.340 0.000 0.000 0.305 98 R C -3.062 173.103 176.300 -0.225 0.000 0.965 98 R CA -1.559 54.347 56.100 -0.324 0.000 0.867 98 R CB 2.297 32.348 30.300 -0.415 0.000 1.176 98 R HN 0.538 nan 8.270 nan 0.000 0.447 99 P HA 0.455 nan 4.420 nan 0.000 0.290 99 P C -1.442 175.924 177.300 0.109 0.000 1.307 99 P CA -0.760 62.338 63.100 -0.003 0.000 0.948 99 P CB 1.630 33.361 31.700 0.051 0.000 1.312 106 M N 2.617 122.204 119.600 -0.020 0.000 2.574 106 M HA 0.072 4.552 4.480 0.000 0.000 0.349 106 M C 0.536 176.850 176.300 0.023 0.000 1.735 106 M CA 0.660 55.887 55.300 -0.123 0.000 1.178 106 M CB -0.597 31.819 32.600 -0.307 0.000 2.070 106 M HN 0.744 nan 8.290 nan 0.000 0.460 107 D N 1.732 122.035 120.400 -0.161 0.000 2.388 107 D HA -0.041 4.599 4.640 0.000 0.000 0.208 107 D C -0.408 175.566 176.300 -0.544 0.000 1.035 107 D CA 0.655 54.473 54.000 -0.304 0.000 0.875 107 D CB 0.190 40.737 40.800 -0.422 0.000 0.984 107 D HN 0.450 nan 8.370 nan 0.000 0.508 108 Y N -0.097 120.164 120.300 -0.065 0.000 2.332 108 Y HA 0.407 4.958 4.550 0.000 0.000 0.326 108 Y C -0.797 175.095 175.900 -0.013 0.000 0.978 108 Y CA -1.456 56.625 58.100 -0.032 0.000 1.205 108 Y CB 0.713 39.057 38.460 -0.193 0.000 1.131 108 Y HN -0.198 nan 8.280 nan 0.000 0.462 109 W N 1.407 122.742 121.300 0.057 0.000 2.436 109 W HA 0.646 5.306 4.660 0.000 0.000 0.347 109 W C 0.991 177.567 176.519 0.094 0.000 1.136 109 W CA -0.417 56.951 57.345 0.039 0.000 1.286 109 W CB 1.033 30.480 29.460 -0.021 0.000 1.253 109 W HN 0.644 nan 8.180 nan 0.000 0.617 110 G N 0.526 109.542 108.800 0.360 0.000 3.107 110 G HA2 0.174 4.134 3.960 0.000 0.000 0.155 110 G HA3 0.174 4.134 3.960 0.000 0.000 0.155 110 G C 0.384 175.489 174.900 0.342 0.000 1.875 110 G CA 1.072 46.336 45.100 0.273 0.000 1.004 110 G HN 0.589 nan 8.290 nan 0.000 0.480 111 Q N -2.728 117.263 119.800 0.319 0.000 1.784 111 Q HA 0.379 4.719 4.340 0.000 0.000 0.191 111 Q C 0.525 176.574 176.000 0.082 0.000 0.694 111 Q CA 0.570 56.521 55.803 0.246 0.000 0.794 111 Q CB 0.568 29.386 28.738 0.133 0.000 1.209 111 Q HN 1.869 nan 8.270 nan 0.000 0.406 112 G N 1.037 109.803 108.800 -0.057 0.000 2.712 112 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 112 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 112 G C -0.645 174.217 174.900 -0.064 0.000 1.181 112 G CA -0.304 44.628 45.100 -0.279 0.000 0.762 112 G HN 0.197 nan 8.290 nan 0.000 0.641 113 T N 0.656 115.213 114.554 0.006 0.000 2.786 113 T HA 0.642 4.993 4.350 0.000 0.000 0.283 113 T C 0.576 175.285 174.700 0.015 0.000 0.992 113 T CA 0.162 62.267 62.100 0.008 0.000 0.954 113 T CB 1.650 70.536 68.868 0.029 0.000 0.934 113 T HN 1.532 nan 8.240 nan 0.000 0.440 114 S N 2.651 118.330 115.700 -0.034 0.000 2.549 114 S HA 0.414 4.884 4.470 0.000 0.000 0.279 114 S C -0.253 174.337 174.600 -0.016 0.000 1.321 114 S CA -0.457 57.733 58.200 -0.017 0.000 1.054 114 S CB 0.037 63.188 63.200 -0.081 0.000 0.899 114 S HN 0.533 nan 8.310 nan 0.000 0.497 115 V N 4.622 124.566 119.914 0.050 0.000 2.482 115 V HA 0.537 4.657 4.120 0.000 0.000 0.295 115 V C 0.256 176.363 176.094 0.023 0.000 1.026 115 V CA -0.704 61.587 62.300 -0.016 0.000 0.856 115 V CB 1.505 33.252 31.823 -0.128 0.000 1.001 115 V HN 0.999 nan 8.190 nan 0.000 0.424 116 T N 3.969 118.507 114.554 -0.026 0.000 2.885 116 T HA 0.790 5.140 4.350 0.000 0.000 0.285 116 T C -1.099 173.618 174.700 0.028 0.000 1.019 116 T CA -0.457 61.643 62.100 -0.001 0.000 1.010 116 T CB 1.776 70.609 68.868 -0.057 0.000 1.022 116 T HN 0.381 nan 8.240 nan 0.000 0.466 117 V N 3.407 123.362 119.914 0.067 0.000 2.483 117 V HA 0.822 4.942 4.120 0.000 0.000 0.297 117 V C -0.045 176.116 176.094 0.112 0.000 1.027 117 V CA -0.508 61.839 62.300 0.079 0.000 0.855 117 V CB 1.295 33.162 31.823 0.073 0.000 0.995 117 V HN 1.095 nan 8.190 nan 0.000 0.424 118 S N 2.559 118.336 115.700 0.128 0.000 2.643 118 S HA 0.706 5.176 4.470 0.000 0.000 0.266 118 S C -0.802 173.878 174.600 0.134 0.000 1.130 118 S CA -0.368 57.933 58.200 0.168 0.000 0.817 118 S CB 2.094 65.485 63.200 0.317 0.000 1.107 118 S HN 0.733 nan 8.310 nan 0.000 0.471 122 T N 2.025 116.719 114.554 0.233 0.000 2.932 122 T HA 0.291 4.641 4.350 0.000 0.000 0.312 122 T C -0.155 174.653 174.700 0.180 0.000 1.071 122 T CA 0.627 62.881 62.100 0.256 0.000 1.128 122 T CB 0.520 69.491 68.868 0.171 0.000 0.984 122 T HN 0.472 nan 8.240 nan 0.000 0.549 123 T N 1.991 116.649 114.554 0.173 0.000 3.186 123 T HA 0.549 4.899 4.350 0.000 0.000 0.320 123 T C 0.007 174.654 174.700 -0.087 0.000 0.955 123 T CA -0.812 61.337 62.100 0.080 0.000 1.030 123 T CB 1.092 70.050 68.868 0.150 0.000 1.013 123 T HN 0.814 nan 8.240 nan 0.000 0.454 124 A N 5.199 127.932 122.820 -0.144 0.000 2.565 124 A HA 0.486 4.806 4.320 0.000 0.000 0.237 124 A C -2.068 175.403 177.584 -0.188 0.000 1.053 124 A CA -0.671 51.208 52.037 -0.263 0.000 0.755 124 A CB -0.366 18.554 19.000 -0.133 0.000 0.980 124 A HN 0.501 nan 8.150 nan 0.000 0.506 125 P HA 0.250 nan 4.420 nan 0.000 0.285 125 P C -0.596 176.652 177.300 -0.087 0.000 1.259 125 P CA -0.282 62.793 63.100 -0.040 0.000 0.794 125 P CB 1.135 32.786 31.700 -0.082 0.000 0.940 126 S N 1.319 116.965 115.700 -0.090 0.000 2.523 126 S HA 0.336 4.806 4.470 0.000 0.000 0.275 126 S C 0.124 174.392 174.600 -0.553 0.000 1.281 126 S CA -0.496 57.519 58.200 -0.308 0.000 1.050 126 S CB 0.411 63.462 63.200 -0.248 0.000 0.937 126 S HN 0.238 nan 8.310 nan 0.000 0.492 127 V N 4.689 124.233 119.914 -0.618 0.000 2.349 127 V HA 0.369 4.489 4.120 0.000 0.000 0.284 127 V C -1.449 174.378 176.094 -0.445 0.000 1.014 127 V CA -0.716 61.310 62.300 -0.457 0.000 0.826 127 V CB 0.242 31.933 31.823 -0.220 0.000 1.009 127 V HN 0.804 nan 8.190 nan 0.000 0.431 128 Y N 6.051 126.373 120.300 0.037 0.000 2.377 128 Y HA 0.648 5.198 4.550 0.000 0.000 0.339 128 Y C -2.269 173.661 175.900 0.050 0.000 1.011 128 Y CA -3.531 54.594 58.100 0.042 0.000 1.093 128 Y CB 1.441 39.928 38.460 0.046 0.000 1.201 128 Y HN 0.390 nan 8.280 nan 0.000 0.455 129 P HA 0.176 nan 4.420 nan 0.000 0.284 129 P C -0.975 176.423 177.300 0.162 0.000 1.253 129 P CA -0.391 62.804 63.100 0.158 0.000 0.800 129 P CB 1.432 33.215 31.700 0.140 0.000 0.961 130 L N 2.625 123.942 121.223 0.156 0.000 2.297 130 L HA 0.470 4.810 4.340 0.000 0.000 0.277 130 L C 0.610 177.511 176.870 0.051 0.000 1.040 130 L CA -0.786 54.120 54.840 0.110 0.000 0.867 130 L CB -0.116 42.013 42.059 0.117 0.000 1.244 130 L HN 0.409 nan 8.230 nan 0.000 0.433 131 A N 6.024 128.878 122.820 0.058 0.000 2.354 131 A HA 0.780 5.100 4.320 0.000 0.000 0.269 131 A C -1.937 175.658 177.584 0.018 0.000 1.109 131 A CA -0.861 51.198 52.037 0.036 0.000 0.800 131 A CB -0.228 18.854 19.000 0.137 0.000 1.045 131 A HN 0.521 nan 8.150 nan 0.000 0.489 132 P HA 0.259 nan 4.420 nan 0.000 0.282 132 P C 0.017 177.347 177.300 0.051 0.000 1.286 132 P CA -0.319 62.783 63.100 0.003 0.000 0.777 132 P CB -0.054 31.637 31.700 -0.016 0.000 1.184 133 V N -1.345 118.593 119.914 0.041 0.000 2.717 133 V HA -0.143 3.977 4.120 0.000 0.000 0.302 133 V C 1.673 177.806 176.094 0.064 0.000 1.097 133 V CA 0.124 62.451 62.300 0.045 0.000 1.262 133 V CB -1.832 30.012 31.823 0.035 0.000 0.846 133 V HN 0.797 nan 8.190 nan 0.000 0.485 134 C N 2.461 121.796 119.300 0.058 0.000 2.443 134 C HA 0.288 4.748 4.460 0.000 0.000 0.290 134 C C 1.535 176.558 174.990 0.055 0.000 1.476 134 C CA -0.407 58.649 59.018 0.064 0.000 1.772 134 C CB -2.298 25.474 27.740 0.053 0.000 1.714 134 C HN 1.321 nan 8.230 nan 0.000 0.562 135 G N 0.904 109.732 108.800 0.047 0.000 2.432 135 G HA2 0.280 4.240 3.960 0.000 0.000 0.239 135 G HA3 0.280 4.240 3.960 0.000 0.000 0.239 135 G C 0.362 175.292 174.900 0.050 0.000 1.291 135 G CA -0.088 45.037 45.100 0.040 0.000 0.863 135 G HN 0.475 nan 8.290 nan 0.000 0.560 136 D N 0.651 121.075 120.400 0.040 0.000 2.312 136 D HA -0.091 4.549 4.640 0.000 0.000 0.211 136 D C 1.823 178.148 176.300 0.043 0.000 0.964 136 D CA 1.079 55.103 54.000 0.041 0.000 0.877 136 D CB -0.309 40.507 40.800 0.026 0.000 0.924 136 D HN 0.585 nan 8.370 nan 0.000 0.515 137 T N 0.648 115.224 114.554 0.037 0.000 2.409 137 T HA -0.134 4.216 4.350 0.000 0.000 0.211 137 T C 0.460 175.186 174.700 0.043 0.000 1.195 137 T CA 0.138 62.259 62.100 0.035 0.000 3.342 137 T CB -1.028 67.858 68.868 0.030 0.000 0.851 137 T HN -0.120 nan 8.240 nan 0.000 0.302 138 T N 2.948 117.527 114.554 0.040 0.000 2.814 138 T HA 0.517 4.867 4.350 0.000 0.000 0.297 138 T C 1.256 175.979 174.700 0.037 0.000 0.956 138 T CA 0.064 62.192 62.100 0.047 0.000 1.123 138 T CB 0.452 69.345 68.868 0.043 0.000 0.902 138 T HN 0.733 nan 8.240 nan 0.000 0.528 139 G N 2.701 111.525 108.800 0.040 0.000 3.348 139 G HA2 0.334 4.294 3.960 0.000 0.000 0.180 139 G HA3 0.334 4.294 3.960 0.000 0.000 0.180 139 G C 0.894 175.812 174.900 0.030 0.000 1.915 139 G CA 0.536 45.654 45.100 0.030 0.000 0.937 139 G HN 0.699 nan 8.290 nan 0.000 0.564 140 S N -2.529 113.188 115.700 0.027 0.000 3.552 140 S HA 0.217 4.687 4.470 0.000 0.000 0.251 140 S C 0.497 175.112 174.600 0.025 0.000 1.119 140 S CA 0.327 58.542 58.200 0.025 0.000 0.830 140 S CB -0.006 63.205 63.200 0.018 0.000 0.946 140 S HN 0.251 nan 8.310 nan 0.000 0.470 141 S N 2.599 118.308 115.700 0.015 0.000 2.512 141 S HA 0.491 4.961 4.470 0.000 0.000 0.291 141 S C -0.585 174.012 174.600 -0.007 0.000 1.151 141 S CA -0.388 57.813 58.200 0.003 0.000 1.120 141 S CB 1.143 64.340 63.200 -0.005 0.000 1.029 141 S HN 0.362 nan 8.310 nan 0.000 0.485 142 V N 3.962 123.878 119.914 0.004 0.000 2.479 142 V HA 0.246 4.367 4.120 0.000 0.000 0.281 142 V C 0.988 177.015 176.094 -0.110 0.000 1.031 142 V CA -0.315 61.974 62.300 -0.019 0.000 1.038 142 V CB 0.492 32.349 31.823 0.058 0.000 0.981 142 V HN 0.797 nan 8.190 nan 0.000 0.478 143 T N 5.609 120.084 114.554 -0.131 0.000 2.797 143 T HA 0.767 5.117 4.350 0.000 0.000 0.279 143 T C -0.680 173.866 174.700 -0.257 0.000 0.991 143 T CA -0.689 61.298 62.100 -0.189 0.000 0.979 143 T CB 0.932 69.734 68.868 -0.109 0.000 0.943 143 T HN 0.442 nan 8.240 nan 0.000 0.444 144 L N 2.261 123.263 121.223 -0.370 0.000 2.271 144 L HA 1.010 5.350 4.340 0.000 0.000 0.265 144 L C 0.604 177.348 176.870 -0.211 0.000 1.013 144 L CA -1.454 53.169 54.840 -0.361 0.000 0.820 144 L CB 1.483 43.202 42.059 -0.566 0.000 1.352 144 L HN 0.881 nan 8.230 nan 0.000 0.443 145 G N -1.306 107.493 108.800 -0.003 0.000 2.730 145 G HA2 0.588 4.548 3.960 0.000 0.000 0.289 145 G HA3 0.588 4.548 3.960 0.000 0.000 0.289 145 G C -2.039 173.138 174.900 0.463 0.000 1.341 145 G CA -0.532 44.704 45.100 0.226 0.000 0.932 145 G HN 0.739 nan 8.290 nan 0.000 0.481 146 c N 0.372 119.259 118.600 0.477 0.000 2.535 146 c HA 0.803 5.373 4.570 0.000 0.000 0.319 146 c C -1.102 173.110 174.090 0.204 0.000 1.171 146 c CA -0.673 55.806 56.329 0.249 0.000 1.394 146 c CB 0.326 42.808 42.510 -0.047 0.000 1.990 146 c HN 0.784 nan 8.230 nan 0.000 0.466 147 L N 5.959 127.286 121.223 0.173 0.000 2.362 147 L HA 0.854 5.194 4.340 0.000 0.000 0.275 147 L C -0.897 176.057 176.870 0.139 0.000 0.998 147 L CA -0.160 54.800 54.840 0.199 0.000 0.820 147 L CB 1.999 44.214 42.059 0.260 0.000 1.270 147 L HN 0.566 nan 8.230 nan 0.000 0.415 148 V N 4.987 124.993 119.914 0.153 0.000 2.443 148 V HA 0.593 4.713 4.120 0.000 0.000 0.293 148 V C -0.474 175.759 176.094 0.232 0.000 1.021 148 V CA -0.733 61.648 62.300 0.135 0.000 0.848 148 V CB 1.554 33.470 31.823 0.156 0.000 0.998 148 V HN 0.711 nan 8.190 nan 0.000 0.424 149 K N 2.993 123.505 120.400 0.185 0.000 2.498 149 K HA 0.614 4.934 4.320 0.000 0.000 0.254 149 K C 0.239 176.931 176.600 0.152 0.000 0.933 149 K CA 0.051 56.447 56.287 0.181 0.000 0.806 149 K CB 2.119 34.783 32.500 0.274 0.000 1.301 149 K HN 1.137 nan 8.250 nan 0.000 0.432 150 G N 3.740 112.584 108.800 0.073 0.000 2.392 150 G HA2 -0.257 3.703 3.960 0.000 0.000 0.290 150 G HA3 -0.257 3.703 3.960 0.000 0.000 0.290 150 G C -1.020 173.964 174.900 0.140 0.000 1.032 150 G CA 0.932 46.072 45.100 0.067 0.000 1.269 150 G HN 0.656 nan 8.290 nan 0.000 0.511 151 Y N -1.395 118.999 120.300 0.156 0.000 2.609 151 Y HA 0.879 5.429 4.550 0.000 0.000 0.342 151 Y C -0.845 175.295 175.900 0.399 0.000 1.058 151 Y CA -3.588 54.609 58.100 0.163 0.000 1.055 151 Y CB 1.403 39.903 38.460 0.067 0.000 1.292 151 Y HN 0.444 nan 8.280 nan 0.000 0.476 152 F N 2.727 122.956 119.950 0.465 0.000 2.628 152 F HA 0.773 5.300 4.527 0.000 0.000 0.309 152 F C -3.009 173.065 175.800 0.457 0.000 1.108 152 F CA -2.048 56.225 58.000 0.455 0.000 0.971 152 F CB 2.696 41.858 39.000 0.269 0.000 1.279 152 F HN 0.426 nan 8.300 nan 0.000 0.441 153 P HA 0.286 nan 4.420 nan 0.000 0.307 153 P C -1.237 175.890 177.300 -0.288 0.000 1.307 153 P CA -0.554 62.071 63.100 -0.791 0.000 0.814 153 P CB 0.941 31.908 31.700 -1.221 0.000 1.311 154 E N 0.505 120.385 120.200 -0.534 0.000 2.436 154 E HA 0.074 4.424 4.350 0.000 0.000 0.262 154 E C -1.862 174.534 176.600 -0.340 0.000 1.063 154 E CA -0.489 55.678 56.400 -0.390 0.000 0.944 154 E CB -0.495 28.899 29.700 -0.510 0.000 0.950 154 E HN 0.376 nan 8.360 nan 0.000 0.444 155 P HA 0.248 nan 4.420 nan 0.000 0.289 155 P C -0.570 176.509 177.300 -0.369 0.000 1.300 155 P CA -0.489 62.464 63.100 -0.244 0.000 0.828 155 P CB 0.846 32.442 31.700 -0.174 0.000 1.235 156 V N -4.085 115.652 119.914 -0.295 0.000 3.204 156 V HA 0.787 4.907 4.120 0.000 0.000 0.316 156 V C -0.225 175.755 176.094 -0.189 0.000 1.160 156 V CA -0.644 61.460 62.300 -0.327 0.000 1.044 156 V CB 1.186 32.778 31.823 -0.385 0.000 1.136 156 V HN 0.479 nan 8.190 nan 0.000 0.455 157 T N 2.245 116.701 114.554 -0.164 0.000 3.009 157 T HA 0.460 4.810 4.350 0.000 0.000 0.346 157 T C -0.830 173.797 174.700 -0.122 0.000 1.092 157 T CA -0.033 61.997 62.100 -0.117 0.000 1.080 157 T CB 0.532 69.339 68.868 -0.102 0.000 1.037 157 T HN 0.676 nan 8.240 nan 0.000 0.487 158 L N 3.813 124.967 121.223 -0.115 0.000 2.264 158 L HA 0.668 5.008 4.340 0.000 0.000 0.289 158 L C 0.101 176.859 176.870 -0.187 0.000 1.044 158 L CA -0.134 54.599 54.840 -0.177 0.000 0.807 158 L CB 1.043 43.011 42.059 -0.152 0.000 1.192 158 L HN 0.516 nan 8.230 nan 0.000 0.425 159 T N 3.301 117.703 114.554 -0.255 0.000 2.841 159 T HA 0.391 4.741 4.350 0.000 0.000 0.285 159 T C -1.162 173.368 174.700 -0.284 0.000 0.991 159 T CA -0.377 61.619 62.100 -0.173 0.000 0.966 159 T CB 0.465 69.286 68.868 -0.079 0.000 0.962 159 T HN 0.464 nan 8.240 nan 0.000 0.438 160 W N 3.876 125.166 121.300 -0.016 0.000 2.335 160 W HA 0.439 5.099 4.660 0.000 0.000 0.306 160 W C 1.114 177.631 176.519 -0.004 0.000 1.216 160 W CA -0.194 57.144 57.345 -0.012 0.000 1.237 160 W CB 0.013 29.459 29.460 -0.024 0.000 1.243 160 W HN 0.845 nan 8.180 nan 0.000 0.493 161 N N 3.282 122.104 118.700 0.204 0.000 2.667 161 N HA -0.264 4.476 4.740 0.000 0.000 0.263 161 N C -0.026 175.531 175.510 0.078 0.000 1.038 161 N CA 0.757 53.886 53.050 0.133 0.000 0.749 161 N CB -0.617 37.962 38.487 0.154 0.000 0.892 161 N HN 0.611 nan 8.380 nan 0.000 0.546 162 S N -1.393 114.329 115.700 0.036 0.000 3.581 162 S HA -0.226 4.244 4.470 0.000 0.000 0.354 162 S C 1.408 176.024 174.600 0.026 0.000 1.059 162 S CA 1.580 59.790 58.200 0.018 0.000 1.060 162 S CB -1.607 61.604 63.200 0.018 0.000 0.908 162 S HN 1.200 nan 8.310 nan 0.000 0.475 163 G N -0.743 108.081 108.800 0.039 0.000 2.234 163 G HA2 -0.376 3.585 3.960 0.000 0.000 0.260 163 G HA3 -0.376 3.585 3.960 0.000 0.000 0.260 163 G C 0.929 175.862 174.900 0.056 0.000 0.987 163 G CA 0.807 45.934 45.100 0.044 0.000 0.625 163 G HN 0.877 nan 8.290 nan 0.000 0.532 164 S N -0.624 115.113 115.700 0.061 0.000 2.387 164 S HA 0.163 4.633 4.470 0.000 0.000 0.226 164 S C 0.946 175.583 174.600 0.063 0.000 1.026 164 S CA 0.751 58.984 58.200 0.055 0.000 0.972 164 S CB 0.067 63.298 63.200 0.052 0.000 0.814 164 S HN 0.348 nan 8.310 nan 0.000 0.477 165 L N 2.845 124.128 121.223 0.100 0.000 2.356 165 L HA 0.253 4.593 4.340 0.000 0.000 0.282 165 L C 0.961 177.888 176.870 0.096 0.000 1.132 165 L CA -0.018 54.875 54.840 0.089 0.000 0.923 165 L CB 0.303 42.436 42.059 0.124 0.000 1.278 165 L HN 0.202 nan 8.230 nan 0.000 0.436 166 S N -0.812 114.911 115.700 0.039 0.000 2.670 166 S HA 0.148 4.618 4.470 0.000 0.000 0.241 166 S C 0.846 175.434 174.600 -0.019 0.000 1.077 166 S CA -0.088 58.130 58.200 0.029 0.000 0.899 166 S CB 0.166 63.383 63.200 0.029 0.000 0.835 166 S HN 0.417 nan 8.310 nan 0.000 0.481 167 S N 1.562 117.242 115.700 -0.034 0.000 2.411 167 S HA 0.543 5.013 4.470 0.000 0.000 0.304 167 S C 0.503 175.042 174.600 -0.102 0.000 1.098 167 S CA 0.402 58.568 58.200 -0.057 0.000 1.068 167 S CB -0.386 62.792 63.200 -0.036 0.000 1.032 167 S HN 1.524 nan 8.310 nan 0.000 0.511 168 G N 2.682 111.391 108.800 -0.151 0.000 2.797 168 G HA2 -0.013 3.947 3.960 0.000 0.000 0.192 168 G HA3 -0.013 3.947 3.960 0.000 0.000 0.192 168 G C -0.579 174.115 174.900 -0.345 0.000 1.101 168 G CA -0.189 44.777 45.100 -0.223 0.000 0.930 168 G HN 1.532 nan 8.290 nan 0.000 0.512 169 V N 0.292 119.952 119.914 -0.424 0.000 2.851 169 V HA 0.843 4.963 4.120 0.000 0.000 0.307 169 V C -0.911 174.879 176.094 -0.506 0.000 1.129 169 V CA -0.987 61.054 62.300 -0.433 0.000 0.932 169 V CB 1.878 33.553 31.823 -0.245 0.000 1.024 169 V HN 0.574 nan 8.190 nan 0.000 0.426 170 H N 3.003 121.985 119.070 -0.148 0.000 2.529 170 H HA 0.728 5.284 4.556 0.000 0.000 0.348 170 H C -0.684 174.284 175.328 -0.600 0.000 1.079 170 H CA -0.530 55.280 56.048 -0.398 0.000 1.198 170 H CB 2.149 31.616 29.762 -0.491 0.000 1.521 170 H HN 0.694 nan 8.280 nan 0.000 0.514 171 T N 4.350 118.626 114.554 -0.463 0.000 2.934 171 T HA 0.246 4.596 4.350 0.000 0.000 0.328 171 T C -0.649 173.892 174.700 -0.265 0.000 1.068 171 T CA -0.765 61.174 62.100 -0.269 0.000 1.018 171 T CB -0.217 68.639 68.868 -0.020 0.000 1.009 171 T HN 0.253 nan 8.240 nan 0.000 0.471 172 F N 3.028 123.060 119.950 0.136 0.000 2.427 172 F HA 0.377 4.904 4.527 0.000 0.000 0.352 172 F C -1.840 174.025 175.800 0.108 0.000 1.100 172 F CA -2.944 55.120 58.000 0.107 0.000 1.191 172 F CB -0.191 38.865 39.000 0.093 0.000 1.128 172 F HN 0.253 nan 8.300 nan 0.000 0.533 173 P HA -0.038 nan 4.420 nan 0.000 0.253 173 P C -0.312 177.113 177.300 0.209 0.000 1.159 173 P CA 0.082 63.291 63.100 0.182 0.000 0.779 173 P CB -0.092 31.698 31.700 0.151 0.000 0.745 174 A N 4.017 126.974 122.820 0.228 0.000 2.587 174 A HA 0.202 4.522 4.320 0.000 0.000 0.233 174 A C 0.460 178.207 177.584 0.271 0.000 1.049 174 A CA 0.159 52.356 52.037 0.268 0.000 0.754 174 A CB -0.083 19.122 19.000 0.341 0.000 0.977 174 A HN 0.381 nan 8.150 nan 0.000 0.509 175 V N 1.728 121.746 119.914 0.173 0.000 3.093 175 V HA 0.470 4.590 4.120 0.000 0.000 0.320 175 V C 0.388 176.411 176.094 -0.119 0.000 1.093 175 V CA -0.358 61.985 62.300 0.072 0.000 1.016 175 V CB 1.554 33.396 31.823 0.031 0.000 1.096 175 V HN 0.896 nan 8.190 nan 0.000 0.452 176 L N -0.207 120.902 121.223 -0.190 0.000 3.096 176 L HA 0.531 4.871 4.340 0.000 0.000 0.247 176 L C 0.227 176.952 176.870 -0.241 0.000 1.321 176 L CA -0.610 53.995 54.840 -0.393 0.000 1.044 176 L CB -0.329 41.553 42.059 -0.295 0.000 1.434 176 L HN 0.671 nan 8.230 nan 0.000 0.533 177 Q N -1.282 118.409 119.800 -0.182 0.000 2.330 177 Q HA 0.490 4.830 4.340 0.000 0.000 0.279 177 Q C 0.952 176.866 176.000 -0.144 0.000 1.024 177 Q CA 0.448 56.176 55.803 -0.124 0.000 0.900 177 Q CB 0.853 29.542 28.738 -0.081 0.000 1.221 177 Q HN 0.402 nan 8.270 nan 0.000 0.396 178 S N 2.134 117.769 115.700 -0.109 0.000 4.157 178 S HA -0.321 4.149 4.470 0.000 0.000 0.542 178 S C -0.049 174.466 174.600 -0.141 0.000 1.864 178 S CA 1.992 60.128 58.200 -0.106 0.000 4.245 178 S CB -1.383 61.763 63.200 -0.090 0.000 0.266 178 S HN 1.069 nan 8.310 nan 0.000 0.457 179 D N 0.054 120.353 120.400 -0.168 0.000 3.285 179 D HA 0.452 5.092 4.640 0.000 0.000 0.314 179 D C -1.151 175.047 176.300 -0.170 0.000 1.601 179 D CA -0.355 53.515 54.000 -0.217 0.000 0.772 179 D CB 0.066 40.707 40.800 -0.266 0.000 1.312 179 D HN 0.240 nan 8.370 nan 0.000 0.550 180 L N 0.964 122.097 121.223 -0.151 0.000 2.386 180 L HA 0.494 4.834 4.340 0.000 0.000 0.271 180 L C -0.703 176.030 176.870 -0.229 0.000 0.993 180 L CA -0.823 53.982 54.840 -0.059 0.000 0.819 180 L CB 1.020 43.057 42.059 -0.036 0.000 1.294 180 L HN 0.102 nan 8.230 nan 0.000 0.414 181 Y N 0.829 120.932 120.300 -0.329 0.000 2.320 181 Y HA 0.548 5.098 4.550 0.000 0.000 0.324 181 Y C 0.616 176.154 175.900 -0.603 0.000 1.190 181 Y CA -0.076 57.734 58.100 -0.484 0.000 1.215 181 Y CB 1.895 39.989 38.460 -0.610 0.000 1.221 181 Y HN 0.449 nan 8.280 nan 0.000 0.486 182 T N 4.557 119.041 114.554 -0.118 0.000 2.991 182 T HA 0.548 4.898 4.350 0.000 0.000 0.303 182 T C -1.628 173.150 174.700 0.130 0.000 1.015 182 T CA -0.655 61.446 62.100 0.002 0.000 1.007 182 T CB 0.992 69.872 68.868 0.020 0.000 1.034 182 T HN 0.550 nan 8.240 nan 0.000 0.446 183 L N 2.859 124.213 121.223 0.218 0.000 2.455 183 L HA 0.824 5.164 4.340 0.000 0.000 0.264 183 L C -0.502 176.523 176.870 0.259 0.000 0.968 183 L CA -0.430 54.567 54.840 0.261 0.000 0.827 183 L CB 1.957 44.207 42.059 0.319 0.000 1.317 183 L HN 0.751 nan 8.230 nan 0.000 0.407 184 S N 2.034 117.921 115.700 0.311 0.000 2.681 184 S HA 0.786 5.256 4.470 0.000 0.000 0.299 184 S C -0.485 174.409 174.600 0.490 0.000 1.113 184 S CA -0.711 57.692 58.200 0.338 0.000 1.013 184 S CB 1.791 65.130 63.200 0.231 0.000 1.076 184 S HN 0.645 nan 8.310 nan 0.000 0.534 185 S N 1.048 117.029 115.700 0.467 0.000 2.750 185 S HA 0.552 5.022 4.470 0.000 0.000 0.276 185 S C -0.630 174.302 174.600 0.554 0.000 1.165 185 S CA -0.594 57.927 58.200 0.536 0.000 1.047 185 S CB 0.717 64.212 63.200 0.493 0.000 1.056 185 S HN 1.095 nan 8.310 nan 0.000 0.481 186 S N 3.406 119.389 115.700 0.472 0.000 2.578 186 S HA 0.826 5.296 4.470 0.000 0.000 0.283 186 S C -0.567 173.948 174.600 -0.143 0.000 1.195 186 S CA -0.562 57.759 58.200 0.202 0.000 1.050 186 S CB 1.618 65.019 63.200 0.334 0.000 1.012 186 S HN 1.045 nan 8.310 nan 0.000 0.511 187 V N 3.484 123.129 119.914 -0.448 0.000 2.610 187 V HA 0.484 4.604 4.120 0.000 0.000 0.298 187 V C -0.233 175.584 176.094 -0.461 0.000 1.067 187 V CA -0.235 61.664 62.300 -0.668 0.000 0.894 187 V CB 1.676 32.648 31.823 -1.418 0.000 1.015 187 V HN 1.163 nan 8.190 nan 0.000 0.432 188 T N 4.963 119.332 114.554 -0.308 0.000 2.788 188 T HA 0.708 5.058 4.350 0.000 0.000 0.287 188 T C -0.512 174.065 174.700 -0.204 0.000 1.007 188 T CA -0.115 61.862 62.100 -0.206 0.000 1.005 188 T CB 1.576 70.370 68.868 -0.122 0.000 1.012 188 T HN 1.045 nan 8.240 nan 0.000 0.530 189 V N 0.719 120.553 119.914 -0.133 0.000 3.002 189 V HA 0.232 4.352 4.120 0.000 0.000 0.259 189 V C -0.590 175.494 176.094 -0.017 0.000 1.748 189 V CA -1.035 61.218 62.300 -0.078 0.000 0.954 189 V CB 2.135 33.906 31.823 -0.088 0.000 1.323 189 V HN 1.087 nan 8.190 nan 0.000 0.458 190 T N 2.967 117.524 114.554 0.004 0.000 2.923 190 T HA 0.036 4.386 4.350 0.000 0.000 0.309 190 T C 1.548 176.289 174.700 0.067 0.000 1.059 190 T CA 0.777 62.894 62.100 0.028 0.000 1.133 190 T CB 0.708 69.591 68.868 0.026 0.000 1.053 190 T HN 1.336 nan 8.240 nan 0.000 0.530 191 S N 1.524 117.266 115.700 0.070 0.000 2.442 191 S HA -0.119 4.351 4.470 0.000 0.000 0.236 191 S C 2.193 176.845 174.600 0.086 0.000 1.007 191 S CA 1.155 59.416 58.200 0.102 0.000 0.965 191 S CB -0.402 62.845 63.200 0.078 0.000 0.773 191 S HN 0.539 nan 8.310 nan 0.000 0.504 192 S N 1.598 117.333 115.700 0.058 0.000 2.368 192 S HA -0.086 4.384 4.470 0.000 0.000 0.224 192 S C 2.283 176.914 174.600 0.052 0.000 1.029 192 S CA 1.788 60.013 58.200 0.041 0.000 0.988 192 S CB -0.828 62.388 63.200 0.027 0.000 0.838 192 S HN 0.947 nan 8.310 nan 0.000 0.462 193 T N -1.653 112.945 114.554 0.075 0.000 2.985 193 T HA -0.053 4.297 4.350 0.000 0.000 0.266 193 T C 0.901 175.704 174.700 0.172 0.000 1.076 193 T CA 0.368 62.523 62.100 0.093 0.000 1.135 193 T CB -0.192 68.720 68.868 0.073 0.000 0.890 193 T HN 0.450 nan 8.240 nan 0.000 0.480 194 W N 3.105 124.400 121.300 -0.008 0.000 1.645 194 W HA 0.305 4.965 4.660 0.000 0.000 0.602 194 W C -1.447 175.077 176.519 0.007 0.000 1.821 194 W CA -0.375 56.969 57.345 -0.001 0.000 2.025 194 W CB -0.644 28.812 29.460 -0.006 0.000 2.869 194 W HN -0.062 nan 8.180 nan 0.000 0.806 195 P HA -0.425 nan 4.420 nan 0.000 0.235 195 P C 1.651 178.605 177.300 -0.577 0.000 1.116 195 P CA 3.981 66.287 63.100 -1.324 0.000 0.991 195 P CB -1.108 30.045 31.700 -0.912 0.000 0.764 196 S N 0.362 115.881 115.700 -0.301 0.000 2.414 196 S HA -0.275 4.195 4.470 0.000 0.000 0.238 196 S C 1.320 175.859 174.600 -0.101 0.000 1.055 196 S CA 1.431 59.540 58.200 -0.152 0.000 1.174 196 S CB -1.607 61.543 63.200 -0.083 0.000 1.087 196 S HN 0.467 nan 8.310 nan 0.000 0.428 197 Q N 1.904 121.677 119.800 -0.045 0.000 2.288 197 Q HA 0.429 4.769 4.340 0.000 0.000 0.254 197 Q C -0.113 175.934 176.000 0.078 0.000 0.932 197 Q CA -0.341 55.477 55.803 0.025 0.000 0.902 197 Q CB 0.980 29.753 28.738 0.057 0.000 1.203 197 Q HN 0.485 nan 8.270 nan 0.000 0.415 198 S N 3.820 119.577 115.700 0.095 0.000 2.592 198 S HA 0.447 4.917 4.470 0.000 0.000 0.271 198 S C -0.410 174.331 174.600 0.236 0.000 1.326 198 S CA -0.433 57.865 58.200 0.162 0.000 1.024 198 S CB 0.315 63.583 63.200 0.114 0.000 0.921 198 S HN 0.601 nan 8.310 nan 0.000 0.527 199 I N 2.904 123.667 120.570 0.321 0.000 2.571 199 I HA 0.299 4.469 4.170 0.000 0.000 0.286 199 I C -0.297 176.008 176.117 0.313 0.000 1.134 199 I CA -0.295 61.183 61.300 0.297 0.000 1.052 199 I CB 2.374 40.525 38.000 0.251 0.000 1.237 199 I HN 0.813 nan 8.210 nan 0.000 0.435 200 T N 2.654 117.371 114.554 0.272 0.000 2.908 200 T HA 0.458 4.808 4.350 0.000 0.000 0.290 200 T C -0.625 174.127 174.700 0.088 0.000 1.034 200 T CA -0.729 61.485 62.100 0.190 0.000 1.010 200 T CB 1.730 70.657 68.868 0.098 0.000 1.068 200 T HN 0.641 nan 8.240 nan 0.000 0.481 201 c N 5.005 123.512 118.600 -0.156 0.000 2.325 201 c HA 0.570 5.140 4.570 0.000 0.000 0.347 201 c C -0.230 173.650 174.090 -0.351 0.000 1.263 201 c CA -0.725 55.231 56.329 -0.621 0.000 1.806 201 c CB -1.469 40.587 42.510 -0.755 0.000 2.405 201 c HN 0.862 nan 8.230 nan 0.000 0.537 202 N N 5.232 123.723 118.700 -0.348 0.000 2.419 202 N HA 0.484 5.224 4.740 0.000 0.000 0.277 202 N C -1.087 174.283 175.510 -0.233 0.000 1.006 202 N CA -0.317 52.603 53.050 -0.216 0.000 0.923 202 N CB 1.946 40.350 38.487 -0.139 0.000 1.140 202 N HN 0.504 nan 8.380 nan 0.000 0.488 203 V N 0.835 120.642 119.914 -0.179 0.000 2.540 203 V HA 0.672 4.792 4.120 0.000 0.000 0.302 203 V C -0.269 175.753 176.094 -0.119 0.000 1.035 203 V CA -0.907 61.296 62.300 -0.161 0.000 0.873 203 V CB 1.526 33.254 31.823 -0.157 0.000 0.992 203 V HN 0.806 nan 8.190 nan 0.000 0.428 204 A N 3.355 126.105 122.820 -0.117 0.000 2.310 204 A HA 0.541 4.861 4.320 0.000 0.000 0.304 204 A C -0.553 176.967 177.584 -0.106 0.000 1.231 204 A CA -0.472 51.509 52.037 -0.093 0.000 0.799 204 A CB 0.313 19.259 19.000 -0.089 0.000 1.162 204 A HN 0.909 nan 8.150 nan 0.000 0.486 205 H N 5.821 124.783 119.070 -0.179 0.000 2.705 205 H HA 0.255 4.811 4.556 0.000 0.000 0.291 205 H C -1.927 173.318 175.328 -0.139 0.000 1.085 205 H CA -1.454 54.471 56.048 -0.205 0.000 1.357 205 H CB 1.766 31.401 29.762 -0.211 0.000 1.419 205 H HN 0.451 nan 8.280 nan 0.000 0.462 206 P HA -0.011 nan 4.420 nan 0.000 0.216 206 P C 1.046 178.258 177.300 -0.146 0.000 1.154 206 P CA 0.654 63.649 63.100 -0.175 0.000 0.857 206 P CB 0.184 31.770 31.700 -0.190 0.000 0.787 207 A N 0.367 123.013 122.820 -0.290 0.000 2.259 207 A HA -0.010 4.310 4.320 0.000 0.000 0.212 207 A C 1.815 179.457 177.584 0.097 0.000 1.178 207 A CA 1.707 53.658 52.037 -0.143 0.000 0.734 207 A CB -1.178 17.680 19.000 -0.236 0.000 0.774 207 A HN 0.423 nan 8.150 nan 0.000 0.481 208 S N -3.086 112.755 115.700 0.234 0.000 2.733 208 S HA 0.246 4.716 4.470 0.000 0.000 0.270 208 S C 0.196 174.852 174.600 0.093 0.000 1.062 208 S CA 0.748 59.068 58.200 0.200 0.000 1.256 208 S CB -0.525 62.785 63.200 0.182 0.000 1.187 208 S HN 0.934 nan 8.310 nan 0.000 0.666 209 S N 1.017 116.758 115.700 0.067 0.000 3.416 209 S HA -0.054 4.416 4.470 0.000 0.000 0.534 209 S C -0.512 174.099 174.600 0.019 0.000 0.664 209 S CA 0.747 58.961 58.200 0.023 0.000 1.377 209 S CB -1.908 61.295 63.200 0.006 0.000 1.037 209 S HN 0.843 nan 8.310 nan 0.000 0.845 210 T N 3.095 117.658 114.554 0.015 0.000 3.335 210 T HA 0.327 4.678 4.350 0.000 0.000 0.321 210 T C -0.247 174.437 174.700 -0.026 0.000 0.960 210 T CA -0.866 61.229 62.100 -0.009 0.000 1.034 210 T CB 1.435 70.293 68.868 -0.018 0.000 1.040 210 T HN 0.424 nan 8.240 nan 0.000 0.454 211 K N 2.533 122.913 120.400 -0.034 0.000 3.045 211 K HA 0.379 4.699 4.320 0.000 0.000 0.214 211 K C -0.165 176.405 176.600 -0.050 0.000 1.213 211 K CA -0.372 55.889 56.287 -0.043 0.000 1.111 211 K CB 0.670 33.149 32.500 -0.035 0.000 1.454 211 K HN 0.384 nan 8.250 nan 0.000 0.498 212 V N 1.835 121.711 119.914 -0.063 0.000 2.479 212 V HA -0.004 4.116 4.120 0.000 0.000 0.281 212 V C 0.075 176.122 176.094 -0.078 0.000 1.031 212 V CA 0.129 62.387 62.300 -0.070 0.000 1.038 212 V CB 0.588 32.357 31.823 -0.089 0.000 0.981 212 V HN 0.369 nan 8.190 nan 0.000 0.478 213 D N 4.092 124.457 120.400 -0.058 0.000 2.217 213 D HA 0.594 5.234 4.640 0.000 0.000 0.243 213 D C -0.319 175.956 176.300 -0.040 0.000 1.054 213 D CA -0.513 53.454 54.000 -0.055 0.000 0.838 213 D CB 1.537 42.319 40.800 -0.031 0.000 1.162 213 D HN 0.299 nan 8.370 nan 0.000 0.472 214 K N 1.557 121.928 120.400 -0.047 0.000 2.579 214 K HA 0.266 4.586 4.320 0.000 0.000 0.250 214 K C -0.712 175.906 176.600 0.029 0.000 0.952 214 K CA -0.620 55.662 56.287 -0.009 0.000 0.857 214 K CB 1.387 33.873 32.500 -0.024 0.000 1.123 214 K HN 0.122 nan 8.250 nan 0.000 0.433 215 K N 3.583 124.024 120.400 0.068 0.000 2.276 215 K HA 0.289 4.609 4.320 0.000 0.000 0.283 215 K C -0.463 176.239 176.600 0.169 0.000 1.044 215 K CA -0.637 55.722 56.287 0.120 0.000 0.944 215 K CB 0.541 33.107 32.500 0.110 0.000 1.012 215 K HN 0.455 nan 8.250 nan 0.000 0.472 216 I N 5.060 125.773 120.570 0.240 0.000 2.347 216 I HA 0.021 4.192 4.170 0.000 0.000 0.294 216 I C 0.237 176.602 176.117 0.413 0.000 1.090 216 I CA 0.246 61.712 61.300 0.278 0.000 1.314 216 I CB 0.635 38.760 38.000 0.209 0.000 1.423 216 I HN 0.408 nan 8.210 nan 0.000 0.503 217 E N 7.926 128.316 120.200 0.317 0.000 2.231 217 E HA 0.420 4.770 4.350 0.000 0.000 0.277 217 E C -1.972 174.850 176.600 0.370 0.000 0.999 217 E CA -1.899 54.678 56.400 0.294 0.000 0.827 217 E CB 0.696 30.497 29.700 0.167 0.000 1.101 217 E HN 0.231 nan 8.360 nan 0.000 0.393 218 P HA 0.101 nan 4.420 nan 0.000 0.302 218 P C -0.726 176.679 177.300 0.174 0.000 1.301 218 P CA -0.022 63.250 63.100 0.287 0.000 0.770 218 P CB 0.429 32.163 31.700 0.057 0.000 1.458 219 R N -0.843 119.730 120.500 0.122 0.000 2.513 219 R HA 0.535 4.875 4.340 0.000 0.000 0.283 219 R C 0.151 176.485 176.300 0.056 0.000 1.535 219 R CA -0.224 55.930 56.100 0.089 0.000 1.315 219 R CB 0.686 31.040 30.300 0.090 0.000 1.163 219 R HN 0.447 nan 8.270 nan 0.000 0.573 220 G N 1.886 110.713 108.800 0.046 0.000 2.537 220 G HA2 0.580 4.540 3.960 0.000 0.000 0.273 220 G HA3 0.580 4.540 3.960 0.000 0.000 0.273 220 G C -1.574 173.343 174.900 0.029 0.000 1.189 220 G CA -0.680 44.438 45.100 0.030 0.000 0.881 220 G HN 0.356 nan 8.290 nan 0.000 0.535 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.112 63.100 0.020 0.000 0.800 221 P CB 0.000 31.710 31.700 0.016 0.000 0.726