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 1zlu_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKAGGSLIL ScGVSNFRIS AHTMNWVRRV PGGGLEWVAS DATA SEQUENCE ITSSTYRDYA DAVKGRFTVS RDDLEDFVYL QMRVEDTAIY YcARKGSDRF DATA SEQUENCE DAWGPGTVVT VSPASTKGPS VFPLAPSSKS TSXXXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEP 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 0.000 176.633 176.600 0.055 0.000 1.382 1 E CA 0.000 56.420 56.400 0.034 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 V N 3.292 123.236 119.914 0.050 0.000 2.472 2 V HA 0.492 4.604 4.120 -0.013 0.000 0.290 2 V C -0.385 175.771 176.094 0.104 0.000 1.037 2 V CA 0.081 62.438 62.300 0.096 0.000 0.908 2 V CB 1.324 33.119 31.823 -0.046 0.000 0.985 2 V HN 0.581 nan 8.190 nan 0.000 0.454 3 Q N 5.190 125.097 119.800 0.179 0.000 2.630 3 Q HA 0.727 5.059 4.340 -0.013 0.000 0.295 3 Q C -2.022 174.070 176.000 0.153 0.000 0.944 3 Q CA -1.033 54.855 55.803 0.141 0.000 0.766 3 Q CB 2.883 31.677 28.738 0.093 0.000 1.471 3 Q HN 0.489 nan 8.270 nan 0.000 0.416 4 L N 0.967 122.256 121.223 0.112 0.000 2.491 4 L HA 0.500 4.833 4.340 -0.013 0.000 0.267 4 L C -1.160 175.752 176.870 0.070 0.000 0.971 4 L CA -0.792 54.095 54.840 0.077 0.000 0.857 4 L CB 2.239 44.343 42.059 0.075 0.000 1.226 4 L HN 0.521 nan 8.230 nan 0.000 0.408 5 V N 3.125 123.070 119.914 0.052 0.000 2.347 5 V HA 0.461 4.573 4.120 -0.013 0.000 0.280 5 V C -0.190 175.955 176.094 0.085 0.000 1.021 5 V CA -0.199 62.145 62.300 0.073 0.000 0.847 5 V CB 1.670 33.532 31.823 0.065 0.000 0.990 5 V HN 0.733 nan 8.190 nan 0.000 0.444 6 E N 4.242 124.509 120.200 0.111 0.000 2.349 6 E HA 0.636 4.978 4.350 -0.013 0.000 0.265 6 E C -0.212 176.463 176.600 0.125 0.000 1.064 6 E CA -0.083 56.413 56.400 0.160 0.000 0.886 6 E CB 1.406 31.250 29.700 0.240 0.000 1.036 6 E HN 0.792 nan 8.360 nan 0.000 0.413 7 S N 0.203 115.977 115.700 0.124 0.000 2.533 7 S HA 0.634 5.097 4.470 -0.013 0.000 0.271 7 S C 0.269 174.890 174.600 0.036 0.000 1.143 7 S CA -0.097 58.143 58.200 0.066 0.000 0.891 7 S CB 1.392 64.622 63.200 0.050 0.000 1.105 7 S HN 1.010 nan 8.310 nan 0.000 0.468 8 G N 1.540 110.340 108.800 -0.000 0.000 2.205 8 G HA2 0.036 3.989 3.960 -0.013 0.000 0.180 8 G HA3 0.036 3.989 3.960 -0.013 0.000 0.180 8 G C 0.839 175.696 174.900 -0.071 0.000 1.004 8 G CA 0.142 45.217 45.100 -0.041 0.000 0.670 8 G HN 1.503 nan 8.290 nan 0.000 0.496 9 G N -0.248 108.522 108.800 -0.050 0.000 2.518 9 G HA2 0.644 4.596 3.960 -0.013 0.000 0.284 9 G HA3 0.644 4.596 3.960 -0.013 0.000 0.284 9 G C 1.005 175.870 174.900 -0.059 0.000 1.362 9 G CA 1.588 46.651 45.100 -0.062 0.000 1.065 9 G HN 2.041 nan 8.290 nan 0.000 0.561 10 G N -2.709 106.064 108.800 -0.046 0.000 2.384 10 G HA2 0.269 4.221 3.960 -0.013 0.000 0.668 10 G HA3 0.269 4.221 3.960 -0.013 0.000 0.668 10 G C -1.179 173.693 174.900 -0.046 0.000 1.280 10 G CA -0.533 44.541 45.100 -0.043 0.000 0.992 10 G HN 0.962 nan 8.290 nan 0.000 0.512 11 L N 0.469 121.663 121.223 -0.048 0.000 2.313 11 L HA 0.590 4.923 4.340 -0.013 0.000 0.282 11 L C 0.581 177.418 176.870 -0.054 0.000 1.092 11 L CA -0.187 54.625 54.840 -0.046 0.000 0.831 11 L CB 1.065 43.088 42.059 -0.059 0.000 1.159 11 L HN 0.644 nan 8.230 nan 0.000 0.442 12 V N 3.486 123.380 119.914 -0.034 0.000 2.735 12 V HA 0.487 4.600 4.120 -0.013 0.000 0.310 12 V C -0.042 176.058 176.094 0.010 0.000 1.061 12 V CA -1.324 60.961 62.300 -0.025 0.000 0.913 12 V CB 1.898 33.703 31.823 -0.030 0.000 1.005 12 V HN 0.544 nan 8.190 nan 0.000 0.428 13 K N 2.193 122.615 120.400 0.037 0.000 2.185 13 K HA 0.670 4.982 4.320 -0.013 0.000 0.271 13 K C 0.444 177.108 176.600 0.107 0.000 1.013 13 K CA -0.016 56.338 56.287 0.112 0.000 0.943 13 K CB 0.991 33.634 32.500 0.238 0.000 0.998 13 K HN 0.960 nan 8.250 nan 0.000 0.468 14 A N 1.283 124.171 122.820 0.112 0.000 2.555 14 A HA 0.332 4.644 4.320 -0.013 0.000 0.233 14 A C 1.372 179.006 177.584 0.083 0.000 1.060 14 A CA 0.949 53.038 52.037 0.087 0.000 0.759 14 A CB -0.829 18.219 19.000 0.080 0.000 0.995 14 A HN 0.932 nan 8.150 nan 0.000 0.506 15 G N 1.004 109.842 108.800 0.063 0.000 2.268 15 G HA2 -0.036 3.917 3.960 -0.013 0.000 0.240 15 G HA3 -0.036 3.917 3.960 -0.013 0.000 0.240 15 G C 1.104 176.032 174.900 0.046 0.000 1.010 15 G CA 0.672 45.802 45.100 0.051 0.000 0.618 15 G HN 2.030 nan 8.290 nan 0.000 0.516 16 G N -0.351 108.480 108.800 0.051 0.000 2.588 16 G HA2 0.611 4.563 3.960 -0.013 0.000 0.278 16 G HA3 0.611 4.563 3.960 -0.013 0.000 0.278 16 G C -0.030 174.866 174.900 -0.005 0.000 1.307 16 G CA 0.823 45.941 45.100 0.031 0.000 1.016 16 G HN 1.222 nan 8.290 nan 0.000 0.503 17 S N -1.334 114.345 115.700 -0.036 0.000 2.549 17 S HA 0.621 5.084 4.470 -0.013 0.000 0.280 17 S C -1.524 173.003 174.600 -0.122 0.000 1.109 17 S CA -0.480 57.669 58.200 -0.086 0.000 0.905 17 S CB 1.963 65.120 63.200 -0.072 0.000 1.081 17 S HN 0.595 nan 8.310 nan 0.000 0.477 18 L N 2.426 123.532 121.223 -0.195 0.000 2.516 18 L HA 0.615 4.947 4.340 -0.013 0.000 0.267 18 L C -1.970 174.736 176.870 -0.273 0.000 0.957 18 L CA -0.470 54.241 54.840 -0.214 0.000 0.860 18 L CB 1.226 43.139 42.059 -0.243 0.000 1.265 18 L HN 0.636 nan 8.230 nan 0.000 0.403 19 I N 5.304 125.748 120.570 -0.211 0.000 2.395 19 I HA 0.383 4.546 4.170 -0.013 0.000 0.289 19 I C -0.081 175.915 176.117 -0.201 0.000 1.023 19 I CA -0.027 61.145 61.300 -0.213 0.000 1.350 19 I CB 0.691 38.607 38.000 -0.140 0.000 1.409 19 I HN 0.369 nan 8.210 nan 0.000 0.507 20 L N 5.030 126.084 121.223 -0.283 0.000 2.344 20 L HA 0.745 5.077 4.340 -0.013 0.000 0.272 20 L C 0.381 177.237 176.870 -0.023 0.000 1.035 20 L CA -0.504 54.210 54.840 -0.210 0.000 0.807 20 L CB 1.685 43.498 42.059 -0.410 0.000 1.237 20 L HN 0.790 nan 8.230 nan 0.000 0.442 21 S N 0.587 116.351 115.700 0.107 0.000 2.667 21 S HA 0.769 5.232 4.470 -0.013 0.000 0.292 21 S C -0.998 173.726 174.600 0.207 0.000 1.126 21 S CA -0.690 57.576 58.200 0.110 0.000 0.881 21 S CB 2.127 65.306 63.200 -0.036 0.000 1.132 21 S HN 0.913 nan 8.310 nan 0.000 0.492 22 c N 1.127 119.791 118.600 0.108 0.000 3.090 22 c HA 0.889 5.452 4.570 -0.013 0.000 0.347 22 c C 0.142 174.304 174.090 0.121 0.000 1.147 22 c CA 0.420 56.816 56.329 0.112 0.000 1.305 22 c CB 0.537 43.066 42.510 0.032 0.000 1.692 22 c HN 1.412 nan 8.230 nan 0.000 0.506 23 G N 2.185 111.043 108.800 0.097 0.000 2.511 23 G HA2 0.818 4.770 3.960 -0.013 0.000 0.318 23 G HA3 0.818 4.770 3.960 -0.013 0.000 0.318 23 G C -0.864 173.966 174.900 -0.117 0.000 1.210 23 G CA -0.116 44.984 45.100 0.000 0.000 0.969 23 G HN 2.021 nan 8.290 nan 0.000 0.484 24 V N -1.943 117.812 119.914 -0.265 0.000 2.623 24 V HA 0.769 4.881 4.120 -0.013 0.000 0.304 24 V C -0.283 175.638 176.094 -0.288 0.000 1.054 24 V CA -0.869 61.246 62.300 -0.309 0.000 0.882 24 V CB 1.432 32.832 31.823 -0.705 0.000 1.002 24 V HN 0.574 nan 8.190 nan 0.000 0.424 25 S N 4.461 120.096 115.700 -0.110 0.000 2.438 25 S HA 0.634 5.096 4.470 -0.013 0.000 0.293 25 S C 0.365 174.983 174.600 0.030 0.000 1.141 25 S CA -0.228 57.934 58.200 -0.064 0.000 1.080 25 S CB 0.282 63.478 63.200 -0.006 0.000 0.978 25 S HN 1.017 nan 8.310 nan 0.000 0.479 26 N N 1.425 120.118 118.700 -0.010 0.000 3.148 26 N HA -0.125 4.607 4.740 -0.013 0.000 0.235 26 N C -0.931 174.722 175.510 0.239 0.000 1.040 26 N CA 0.901 54.010 53.050 0.099 0.000 0.920 26 N CB -1.614 36.941 38.487 0.112 0.000 1.100 26 N HN 0.704 nan 8.380 nan 0.000 0.537 27 F N -2.073 117.821 119.950 -0.094 0.000 2.843 27 F HA 0.568 5.087 4.527 -0.013 0.000 0.323 27 F C -1.269 174.449 175.800 -0.137 0.000 1.142 27 F CA -1.227 56.709 58.000 -0.107 0.000 0.925 27 F CB 0.655 39.573 39.000 -0.137 0.000 1.277 27 F HN -0.294 nan 8.300 nan 0.000 0.446 28 R N 3.562 123.998 120.500 -0.106 0.000 2.308 28 R HA 0.417 4.749 4.340 -0.013 0.000 0.305 28 R C 1.226 177.441 176.300 -0.142 0.000 1.053 28 R CA -0.178 55.790 56.100 -0.219 0.000 0.957 28 R CB 1.092 31.358 30.300 -0.057 0.000 1.022 28 R HN 1.042 nan 8.270 nan 0.000 0.461 29 I N -0.145 120.248 120.570 -0.294 0.000 2.394 29 I HA -0.236 3.927 4.170 -0.013 0.000 0.251 29 I C 1.971 178.133 176.117 0.076 0.000 1.136 29 I CA 1.645 62.891 61.300 -0.090 0.000 1.425 29 I CB -0.245 37.664 38.000 -0.152 0.000 1.079 29 I HN 0.577 nan 8.210 nan 0.000 0.425 30 S N 2.394 118.118 115.700 0.040 0.000 2.409 30 S HA -0.296 4.167 4.470 -0.013 0.000 0.237 30 S C 2.040 176.708 174.600 0.113 0.000 1.060 30 S CA 1.679 59.917 58.200 0.064 0.000 1.052 30 S CB -0.810 62.412 63.200 0.037 0.000 0.871 30 S HN 0.705 nan 8.310 nan 0.000 0.465 31 A N 0.093 123.035 122.820 0.204 0.000 2.238 31 A HA 0.339 4.651 4.320 -0.013 0.000 0.210 31 A C 0.275 177.895 177.584 0.059 0.000 1.179 31 A CA -0.106 52.006 52.037 0.126 0.000 0.827 31 A CB -0.294 18.754 19.000 0.079 0.000 0.856 31 A HN 0.702 nan 8.150 nan 0.000 0.488 32 H N -0.433 118.649 119.070 0.020 0.000 2.458 32 H HA 0.425 4.974 4.556 -0.013 0.000 0.330 32 H C -0.134 175.178 175.328 -0.027 0.000 1.111 32 H CA -0.388 55.653 56.048 -0.012 0.000 1.245 32 H CB 0.864 30.619 29.762 -0.011 0.000 1.456 32 H HN -0.020 nan 8.280 nan 0.000 0.488 33 T N 5.046 119.625 114.554 0.042 0.000 2.853 33 T HA 0.119 4.461 4.350 -0.013 0.000 0.298 33 T C 0.358 175.025 174.700 -0.056 0.000 0.978 33 T CA -0.215 61.888 62.100 0.005 0.000 1.152 33 T CB -0.110 68.746 68.868 -0.021 0.000 0.914 33 T HN 0.237 nan 8.240 nan 0.000 0.539 34 M N 3.963 123.530 119.600 -0.054 0.000 2.478 34 M HA 0.461 4.934 4.480 -0.013 0.000 0.327 34 M C 0.348 176.545 176.300 -0.171 0.000 1.187 34 M CA -0.711 54.496 55.300 -0.155 0.000 1.022 34 M CB 1.273 33.804 32.600 -0.115 0.000 1.629 34 M HN 0.514 nan 8.290 nan 0.000 0.461 35 N N 0.498 118.997 118.700 -0.334 0.000 2.455 35 N HA 0.507 5.239 4.740 -0.013 0.000 0.278 35 N C -1.814 173.494 175.510 -0.338 0.000 1.291 35 N CA -0.434 52.496 53.050 -0.199 0.000 0.780 35 N CB 2.099 40.430 38.487 -0.260 0.000 1.520 35 N HN 0.528 nan 8.380 nan 0.000 0.486 36 W N 0.545 121.886 121.300 0.068 0.000 2.666 36 W HA 0.640 5.292 4.660 -0.013 0.000 0.334 36 W C -0.223 176.406 176.519 0.183 0.000 1.051 36 W CA -0.445 56.987 57.345 0.145 0.000 1.224 36 W CB 1.353 30.922 29.460 0.180 0.000 1.405 36 W HN 0.028 nan 8.180 nan 0.000 0.513 37 V N 2.348 122.575 119.914 0.523 0.000 3.158 37 V HA 0.741 4.853 4.120 -0.013 0.000 0.311 37 V C -0.410 175.954 176.094 0.451 0.000 1.181 37 V CA -1.468 61.134 62.300 0.503 0.000 1.054 37 V CB 2.338 34.565 31.823 0.672 0.000 1.085 37 V HN 0.593 nan 8.190 nan 0.000 0.446 38 R N 0.938 121.610 120.500 0.287 0.000 2.692 38 R HA 0.674 5.007 4.340 -0.013 0.000 0.269 38 R C -1.534 174.845 176.300 0.132 0.000 1.030 38 R CA -0.990 55.130 56.100 0.034 0.000 0.882 38 R CB 2.081 31.989 30.300 -0.655 0.000 1.250 38 R HN 0.637 nan 8.270 nan 0.000 0.465 39 R N 2.150 122.713 120.500 0.105 0.000 2.409 39 R HA 0.347 4.679 4.340 -0.013 0.000 0.313 39 R C -0.561 175.769 176.300 0.049 0.000 0.953 39 R CA -0.673 55.509 56.100 0.136 0.000 0.849 39 R CB 1.851 32.295 30.300 0.239 0.000 1.171 39 R HN 0.580 nan 8.270 nan 0.000 0.458 40 V N 2.995 122.934 119.914 0.042 0.000 2.607 40 V HA 0.402 4.514 4.120 -0.013 0.000 0.289 40 V C -1.914 174.204 176.094 0.039 0.000 1.053 40 V CA -1.828 60.491 62.300 0.032 0.000 0.996 40 V CB 1.367 33.209 31.823 0.032 0.000 0.995 40 V HN 0.669 nan 8.190 nan 0.000 0.476 41 P HA -0.178 nan 4.420 nan 0.000 0.219 41 P C 1.746 179.065 177.300 0.032 0.000 1.151 41 P CA 2.275 65.397 63.100 0.037 0.000 0.850 41 P CB -0.110 31.612 31.700 0.036 0.000 0.784 42 G N -1.388 107.430 108.800 0.030 0.000 2.556 42 G HA2 -0.149 3.804 3.960 -0.013 0.000 0.220 42 G HA3 -0.149 3.804 3.960 -0.013 0.000 0.220 42 G C 1.346 176.260 174.900 0.024 0.000 1.156 42 G CA 1.738 46.853 45.100 0.026 0.000 0.766 42 G HN 0.514 nan 8.290 nan 0.000 0.583 43 G N -1.851 106.966 108.800 0.028 0.000 2.797 43 G HA2 0.154 4.107 3.960 -0.013 0.000 0.195 43 G HA3 0.154 4.107 3.960 -0.013 0.000 0.195 43 G C 0.813 175.728 174.900 0.024 0.000 1.026 43 G CA 0.307 45.422 45.100 0.024 0.000 0.759 43 G HN 1.222 nan 8.290 nan 0.000 0.475 44 G N 0.295 109.111 108.800 0.027 0.000 2.636 44 G HA2 0.552 4.504 3.960 -0.013 0.000 0.246 44 G HA3 0.552 4.504 3.960 -0.013 0.000 0.246 44 G C 0.154 175.084 174.900 0.050 0.000 1.216 44 G CA -0.131 44.986 45.100 0.029 0.000 0.854 44 G HN 0.648 nan 8.290 nan 0.000 0.572 45 L N -0.554 120.703 121.223 0.057 0.000 2.352 45 L HA 0.612 4.944 4.340 -0.013 0.000 0.269 45 L C 0.180 177.127 176.870 0.128 0.000 1.034 45 L CA -0.593 54.310 54.840 0.104 0.000 0.806 45 L CB 1.891 44.012 42.059 0.103 0.000 1.244 45 L HN 0.529 nan 8.230 nan 0.000 0.447 46 E N 0.784 121.086 120.200 0.170 0.000 2.343 46 E HA 0.119 4.461 4.350 -0.013 0.000 0.260 46 E C -1.551 175.200 176.600 0.250 0.000 0.908 46 E CA -0.657 55.847 56.400 0.172 0.000 0.814 46 E CB 1.139 30.895 29.700 0.093 0.000 1.302 46 E HN 0.450 nan 8.360 nan 0.000 0.408 47 W N 5.464 126.855 121.300 0.152 0.000 2.231 47 W HA 0.050 4.703 4.660 -0.012 0.000 0.341 47 W C -0.312 176.333 176.519 0.210 0.000 1.298 47 W CA 0.337 57.807 57.345 0.208 0.000 1.266 47 W CB 0.740 30.308 29.460 0.179 0.000 1.172 47 W HN 0.362 nan 8.180 nan 0.000 0.568 48 V N 4.395 123.967 119.914 -0.571 0.000 2.840 48 V HA 0.500 4.612 4.120 -0.013 0.000 0.234 48 V C 0.734 176.291 176.094 -0.894 0.000 1.159 48 V CA 0.909 62.940 62.300 -0.450 0.000 1.194 48 V CB -0.490 31.384 31.823 0.086 0.000 0.971 48 V HN 0.775 nan 8.190 nan 0.000 0.494 49 A N -0.551 121.756 122.820 -0.857 0.000 2.608 49 A HA 0.773 5.086 4.320 -0.013 0.000 0.292 49 A C -0.886 176.718 177.584 0.033 0.000 1.066 49 A CA 0.222 51.948 52.037 -0.517 0.000 0.676 49 A CB 1.829 20.771 19.000 -0.096 0.000 1.277 49 A HN 0.357 nan 8.150 nan 0.000 0.413 50 S N 0.586 116.406 115.700 0.199 0.000 2.572 50 S HA 0.741 5.204 4.470 -0.013 0.000 0.274 50 S C -0.857 173.831 174.600 0.148 0.000 1.150 50 S CA -0.317 58.077 58.200 0.323 0.000 0.944 50 S CB 0.912 64.434 63.200 0.537 0.000 1.071 50 S HN 1.711 nan 8.310 nan 0.000 0.479 51 I N 2.889 123.532 120.570 0.122 0.000 3.522 51 I HA 0.728 4.890 4.170 -0.013 0.000 0.292 51 I C 0.264 176.445 176.117 0.105 0.000 1.147 51 I CA -0.624 60.743 61.300 0.111 0.000 1.032 51 I CB 2.125 40.199 38.000 0.123 0.000 1.337 51 I HN 0.870 nan 8.210 nan 0.000 0.496 52 T N -0.754 113.839 114.554 0.064 0.000 2.881 52 T HA 0.319 4.661 4.350 -0.013 0.000 0.278 52 T C 0.583 175.296 174.700 0.023 0.000 0.982 52 T CA 0.247 62.374 62.100 0.045 0.000 0.989 52 T CB 1.244 70.135 68.868 0.037 0.000 1.058 52 T HN 0.766 nan 8.240 nan 0.000 0.529 53 S N 0.200 115.911 115.700 0.020 0.000 3.123 53 S HA -0.256 4.207 4.470 -0.013 0.000 0.330 53 S C 1.018 175.619 174.600 0.002 0.000 1.248 53 S CA 1.098 59.302 58.200 0.006 0.000 1.000 53 S CB -2.156 61.036 63.200 -0.013 0.000 1.049 53 S HN 1.360 nan 8.310 nan 0.000 0.658 54 S N -1.647 114.065 115.700 0.021 0.000 3.521 54 S HA -0.242 4.220 4.470 -0.013 0.000 0.328 54 S C 1.186 175.776 174.600 -0.017 0.000 1.165 54 S CA 1.161 59.379 58.200 0.030 0.000 0.941 54 S CB -1.832 61.398 63.200 0.050 0.000 0.951 54 S HN 0.811 nan 8.310 nan 0.000 0.539 55 T N -0.473 114.022 114.554 -0.098 0.000 2.867 55 T HA 0.034 4.377 4.350 -0.013 0.000 0.268 55 T C 0.407 174.867 174.700 -0.400 0.000 1.057 55 T CA 1.251 63.175 62.100 -0.293 0.000 1.136 55 T CB -0.035 68.556 68.868 -0.461 0.000 0.874 55 T HN 0.613 nan 8.240 nan 0.000 0.466 56 Y N 0.411 120.740 120.300 0.048 0.000 2.406 56 Y HA 0.559 5.102 4.550 -0.013 0.000 0.340 56 Y C 0.062 175.991 175.900 0.049 0.000 0.975 56 Y CA -1.465 56.666 58.100 0.052 0.000 1.056 56 Y CB 1.585 40.072 38.460 0.044 0.000 1.210 56 Y HN -0.244 nan 8.280 nan 0.000 0.448 57 R N 2.688 123.320 120.500 0.220 0.000 2.621 57 R HA 0.508 4.840 4.340 -0.013 0.000 0.292 57 R C -1.719 174.567 176.300 -0.023 0.000 0.969 57 R CA -0.898 55.236 56.100 0.057 0.000 0.887 57 R CB 2.188 32.529 30.300 0.069 0.000 1.180 57 R HN 0.653 nan 8.270 nan 0.000 0.450 58 D N 1.843 122.140 120.400 -0.172 0.000 2.732 58 D HA 0.340 4.972 4.640 -0.013 0.000 0.229 58 D C -1.039 175.119 176.300 -0.238 0.000 1.152 58 D CA -0.371 53.628 54.000 -0.002 0.000 0.854 58 D CB 2.376 43.352 40.800 0.293 0.000 1.590 58 D HN 0.318 nan 8.370 nan 0.000 0.468 59 Y N 0.013 120.440 120.300 0.212 0.000 2.545 59 Y HA 0.504 5.046 4.550 -0.013 0.000 0.348 59 Y C 0.387 176.241 175.900 -0.076 0.000 1.002 59 Y CA -1.141 56.902 58.100 -0.095 0.000 1.039 59 Y CB 1.615 40.053 38.460 -0.036 0.000 1.271 59 Y HN 0.402 nan 8.280 nan 0.000 0.467 60 A N 1.233 123.973 122.820 -0.134 0.000 2.425 60 A HA 0.129 4.441 4.320 -0.013 0.000 0.249 60 A C 0.766 178.385 177.584 0.059 0.000 1.084 60 A CA -0.304 51.763 52.037 0.050 0.000 0.781 60 A CB 0.071 19.052 19.000 -0.031 0.000 1.019 60 A HN 0.912 nan 8.150 nan 0.000 0.490 61 D N 2.310 122.767 120.400 0.096 0.000 2.154 61 D HA -0.249 4.383 4.640 -0.013 0.000 0.190 61 D C 2.015 178.298 176.300 -0.028 0.000 1.003 61 D CA 2.324 56.351 54.000 0.044 0.000 0.849 61 D CB -0.477 40.352 40.800 0.048 0.000 0.942 61 D HN 0.735 nan 8.370 nan 0.000 0.446 62 A N 0.124 122.916 122.820 -0.047 0.000 2.272 62 A HA -0.040 4.272 4.320 -0.013 0.000 0.213 62 A C 1.916 179.360 177.584 -0.232 0.000 1.183 62 A CA 1.686 53.662 52.037 -0.102 0.000 0.719 62 A CB -0.260 18.695 19.000 -0.075 0.000 0.771 62 A HN 0.311 nan 8.150 nan 0.000 0.484 63 V N -4.887 114.845 119.914 -0.303 0.000 3.432 63 V HA 0.349 4.461 4.120 -0.013 0.000 0.290 63 V C 0.165 176.028 176.094 -0.386 0.000 1.591 63 V CA -0.133 61.812 62.300 -0.592 0.000 1.069 63 V CB -0.715 30.383 31.823 -1.208 0.000 0.892 63 V HN 0.232 nan 8.190 nan 0.000 0.436 64 K N 1.475 121.749 120.400 -0.210 0.000 2.451 64 K HA 0.466 4.778 4.320 -0.013 0.000 0.280 64 K C 1.376 177.865 176.600 -0.186 0.000 1.020 64 K CA 1.307 57.482 56.287 -0.187 0.000 1.008 64 K CB 0.461 32.934 32.500 -0.045 0.000 0.917 64 K HN 0.948 nan 8.250 nan 0.000 0.478 65 G N 3.454 112.114 108.800 -0.233 0.000 2.179 65 G HA2 -0.308 3.645 3.960 -0.013 0.000 0.260 65 G HA3 -0.308 3.645 3.960 -0.013 0.000 0.260 65 G C 0.778 175.621 174.900 -0.096 0.000 0.977 65 G CA 0.564 45.577 45.100 -0.145 0.000 0.641 65 G HN 0.729 nan 8.290 nan 0.000 0.533 66 R N -1.594 118.858 120.500 -0.079 0.000 2.342 66 R HA 0.352 4.684 4.340 -0.013 0.000 0.204 66 R C 0.064 176.556 176.300 0.321 0.000 0.882 66 R CA 0.120 56.278 56.100 0.097 0.000 1.041 66 R CB 0.481 30.853 30.300 0.120 0.000 1.188 66 R HN 0.256 nan 8.270 nan 0.000 0.598 67 F N 0.897 120.730 119.950 -0.195 0.000 2.458 67 F HA 0.459 4.978 4.527 -0.012 0.000 0.330 67 F C 0.421 176.107 175.800 -0.190 0.000 1.082 67 F CA -0.976 56.934 58.000 -0.150 0.000 0.995 67 F CB 1.878 40.842 39.000 -0.059 0.000 1.170 67 F HN -0.291 nan 8.300 nan 0.000 0.478 68 T N 1.742 116.364 114.554 0.113 0.000 2.906 68 T HA 0.625 4.968 4.350 -0.013 0.000 0.295 68 T C -1.302 173.539 174.700 0.235 0.000 1.061 68 T CA -0.674 61.541 62.100 0.192 0.000 1.000 68 T CB 2.431 71.344 68.868 0.075 0.000 1.103 68 T HN 0.459 nan 8.240 nan 0.000 0.486 69 V N 1.255 121.374 119.914 0.342 0.000 2.876 69 V HA 0.903 5.015 4.120 -0.013 0.000 0.312 69 V C -1.123 175.122 176.094 0.251 0.000 1.085 69 V CA -0.100 62.362 62.300 0.270 0.000 0.945 69 V CB 2.194 34.176 31.823 0.266 0.000 1.017 69 V HN 0.965 nan 8.190 nan 0.000 0.428 70 S N 4.489 120.357 115.700 0.280 0.000 2.565 70 S HA 0.744 5.206 4.470 -0.013 0.000 0.269 70 S C -1.334 173.455 174.600 0.315 0.000 1.153 70 S CA -0.843 57.516 58.200 0.265 0.000 0.835 70 S CB 2.058 65.405 63.200 0.245 0.000 1.122 70 S HN 1.093 nan 8.310 nan 0.000 0.462 71 R N 0.618 121.272 120.500 0.257 0.000 2.740 71 R HA 0.752 5.084 4.340 -0.013 0.000 0.273 71 R C -2.322 174.104 176.300 0.210 0.000 0.998 71 R CA -0.714 55.512 56.100 0.210 0.000 0.900 71 R CB 1.730 32.109 30.300 0.133 0.000 1.223 71 R HN 0.500 nan 8.270 nan 0.000 0.466 72 D N 1.174 121.685 120.400 0.184 0.000 2.389 72 D HA 0.217 4.849 4.640 -0.013 0.000 0.256 72 D C -0.533 175.810 176.300 0.070 0.000 1.239 72 D CA -0.439 53.671 54.000 0.183 0.000 0.925 72 D CB 1.456 42.460 40.800 0.339 0.000 1.145 72 D HN 0.529 nan 8.370 nan 0.000 0.542 73 D N 2.929 123.354 120.400 0.041 0.000 2.183 73 D HA -0.084 4.548 4.640 -0.013 0.000 0.205 73 D C 1.974 178.258 176.300 -0.028 0.000 0.962 73 D CA -0.020 53.974 54.000 -0.010 0.000 0.849 73 D CB 0.387 41.192 40.800 0.009 0.000 0.978 73 D HN 0.363 nan 8.370 nan 0.000 0.488 74 L N 0.601 121.829 121.223 0.008 0.000 2.187 74 L HA -0.111 4.221 4.340 -0.013 0.000 0.213 74 L C 0.739 177.598 176.870 -0.019 0.000 1.100 74 L CA 1.672 56.514 54.840 0.003 0.000 0.765 74 L CB -0.036 42.039 42.059 0.028 0.000 0.904 74 L HN 0.025 nan 8.230 nan 0.000 0.437 75 E N -0.686 119.501 120.200 -0.021 0.000 3.029 75 E HA 0.049 4.392 4.350 -0.013 0.000 0.196 75 E C -0.932 175.420 176.600 -0.414 0.000 0.973 75 E CA -0.220 56.110 56.400 -0.116 0.000 1.242 75 E CB 0.553 30.284 29.700 0.052 0.000 1.056 75 E HN 0.181 nan 8.360 nan 0.000 0.469 76 D N 0.511 120.706 120.400 -0.342 0.000 3.038 76 D HA -0.221 4.411 4.640 -0.013 0.000 0.229 76 D C -0.980 174.865 176.300 -0.758 0.000 1.182 76 D CA 1.429 55.138 54.000 -0.487 0.000 0.852 76 D CB -1.099 39.395 40.800 -0.511 0.000 0.932 76 D HN 0.255 nan 8.370 nan 0.000 0.406 77 F N -1.305 118.543 119.950 -0.170 0.000 2.619 77 F HA 0.496 5.015 4.527 -0.013 0.000 0.308 77 F C 0.027 175.645 175.800 -0.302 0.000 1.097 77 F CA -1.125 56.713 58.000 -0.269 0.000 0.953 77 F CB 1.917 40.707 39.000 -0.350 0.000 1.287 77 F HN -0.207 nan 8.300 nan 0.000 0.446 78 V N 2.032 121.878 119.914 -0.113 0.000 2.588 78 V HA 0.470 4.583 4.120 -0.013 0.000 0.304 78 V C -1.291 174.811 176.094 0.014 0.000 1.042 78 V CA -1.161 61.125 62.300 -0.022 0.000 0.877 78 V CB 1.660 33.514 31.823 0.052 0.000 0.996 78 V HN 0.558 nan 8.190 nan 0.000 0.425 79 Y N 3.939 124.432 120.300 0.322 0.000 2.446 79 Y HA 0.778 5.320 4.550 -0.013 0.000 0.338 79 Y C -0.294 175.643 175.900 0.063 0.000 1.055 79 Y CA -1.010 57.201 58.100 0.186 0.000 1.101 79 Y CB 1.951 40.446 38.460 0.058 0.000 1.221 79 Y HN 0.538 nan 8.280 nan 0.000 0.460 80 L N 3.166 124.286 121.223 -0.173 0.000 2.376 80 L HA 0.479 4.811 4.340 -0.013 0.000 0.275 80 L C -0.933 175.679 176.870 -0.430 0.000 0.987 80 L CA -0.522 53.990 54.840 -0.547 0.000 0.828 80 L CB 1.495 42.710 42.059 -1.407 0.000 1.249 80 L HN 0.675 nan 8.230 nan 0.000 0.409 81 Q N 4.790 124.404 119.800 -0.310 0.000 2.215 81 Q HA 0.830 5.162 4.340 -0.013 0.000 0.256 81 Q C -1.255 174.458 176.000 -0.479 0.000 0.972 81 Q CA -0.661 54.964 55.803 -0.296 0.000 0.889 81 Q CB 2.193 30.841 28.738 -0.151 0.000 1.281 81 Q HN 0.638 nan 8.270 nan 0.000 0.456 82 M N 1.234 120.885 119.600 0.086 0.000 2.484 82 M HA 0.345 4.818 4.480 -0.013 0.000 0.292 82 M C -1.361 174.998 176.300 0.097 0.000 1.123 82 M CA -0.479 54.893 55.300 0.120 0.000 0.910 82 M CB 2.146 34.791 32.600 0.075 0.000 1.782 82 M HN 0.492 nan 8.290 nan 0.000 0.512 83 R N 0.241 120.807 120.500 0.110 0.000 2.691 83 R HA 0.647 4.979 4.340 -0.013 0.000 0.259 83 R C 0.987 177.339 176.300 0.086 0.000 1.048 83 R CA -0.760 55.389 56.100 0.081 0.000 1.086 83 R CB 1.572 31.909 30.300 0.063 0.000 1.166 83 R HN 0.519 nan 8.270 nan 0.000 0.526 84 V N 1.394 121.350 119.914 0.069 0.000 2.255 84 V HA -0.262 3.851 4.120 -0.013 0.000 0.247 84 V C 1.992 178.131 176.094 0.075 0.000 1.051 84 V CA 2.100 64.440 62.300 0.067 0.000 1.018 84 V CB -0.685 31.171 31.823 0.054 0.000 0.641 84 V HN 0.877 nan 8.190 nan 0.000 0.445 85 E N 0.324 120.565 120.200 0.067 0.000 2.533 85 E HA -0.219 4.123 4.350 -0.013 0.000 0.201 85 E C 0.677 177.335 176.600 0.096 0.000 1.097 85 E CA 1.009 57.450 56.400 0.068 0.000 0.887 85 E CB -0.466 29.262 29.700 0.048 0.000 0.855 85 E HN 0.583 nan 8.360 nan 0.000 0.540 86 D N 1.566 122.049 120.400 0.138 0.000 2.349 86 D HA -0.009 4.623 4.640 -0.013 0.000 0.224 86 D C -0.063 176.382 176.300 0.242 0.000 1.029 86 D CA 0.393 54.533 54.000 0.234 0.000 0.879 86 D CB 0.040 41.035 40.800 0.325 0.000 0.906 86 D HN 0.092 nan 8.370 nan 0.000 0.528 87 T N 1.334 115.981 114.554 0.156 0.000 2.867 87 T HA 0.449 4.791 4.350 -0.013 0.000 0.297 87 T C 0.329 175.108 174.700 0.131 0.000 0.989 87 T CA -0.053 62.132 62.100 0.141 0.000 1.159 87 T CB 1.094 70.017 68.868 0.091 0.000 0.928 87 T HN 0.165 nan 8.240 nan 0.000 0.538 88 A N 3.333 126.249 122.820 0.159 0.000 2.456 88 A HA 0.632 4.944 4.320 -0.013 0.000 0.294 88 A C -1.547 176.084 177.584 0.079 0.000 1.057 88 A CA -0.934 51.136 52.037 0.055 0.000 0.623 88 A CB 0.881 19.814 19.000 -0.111 0.000 1.338 88 A HN 0.686 nan 8.150 nan 0.000 0.464 89 I N 0.646 121.193 120.570 -0.038 0.000 2.359 89 I HA 0.418 4.580 4.170 -0.013 0.000 0.294 89 I C -1.270 174.674 176.117 -0.288 0.000 0.987 89 I CA -0.335 60.908 61.300 -0.095 0.000 1.225 89 I CB 1.261 39.138 38.000 -0.205 0.000 1.366 89 I HN 0.604 nan 8.210 nan 0.000 0.466 90 Y N 5.158 125.307 120.300 -0.251 0.000 2.341 90 Y HA 0.427 4.969 4.550 -0.013 0.000 0.337 90 Y C -0.618 175.231 175.900 -0.084 0.000 1.014 90 Y CA -0.526 57.550 58.100 -0.040 0.000 1.111 90 Y CB 1.324 39.875 38.460 0.152 0.000 1.194 90 Y HN 0.296 nan 8.280 nan 0.000 0.462 91 Y N 1.798 122.387 120.300 0.481 0.000 2.335 91 Y HA 0.446 4.989 4.550 -0.012 0.000 0.338 91 Y C 0.265 176.222 175.900 0.095 0.000 0.977 91 Y CA -1.637 56.682 58.100 0.365 0.000 1.114 91 Y CB 0.802 39.562 38.460 0.500 0.000 1.182 91 Y HN 0.673 nan 8.280 nan 0.000 0.463 92 c N 1.186 119.656 118.600 -0.217 0.000 2.601 92 c HA 0.912 5.474 4.570 -0.013 0.000 0.409 92 c C 0.422 174.279 174.090 -0.388 0.000 1.293 92 c CA -0.634 55.197 56.329 -0.830 0.000 2.101 92 c CB -0.759 41.092 42.510 -1.098 0.000 2.639 92 c HN 0.986 nan 8.230 nan 0.000 0.592 93 A N 3.610 126.098 122.820 -0.554 0.000 2.498 93 A HA 0.851 5.163 4.320 -0.013 0.000 0.298 93 A C -0.588 176.577 177.584 -0.699 0.000 1.075 93 A CA -0.768 50.820 52.037 -0.748 0.000 0.714 93 A CB 1.197 19.448 19.000 -1.249 0.000 1.299 93 A HN 0.997 nan 8.150 nan 0.000 0.407 94 R N 0.894 121.016 120.500 -0.631 0.000 2.460 94 R HA 0.475 4.807 4.340 -0.013 0.000 0.303 94 R C -0.729 175.304 176.300 -0.444 0.000 0.968 94 R CA -0.503 55.336 56.100 -0.434 0.000 0.889 94 R CB 1.182 31.293 30.300 -0.315 0.000 1.123 94 R HN 0.686 nan 8.270 nan 0.000 0.455 95 K N 3.025 123.220 120.400 -0.341 0.000 2.347 95 K HA 0.429 4.742 4.320 -0.013 0.000 0.262 95 K C -1.124 175.430 176.600 -0.078 0.000 1.052 95 K CA -0.332 55.805 56.287 -0.249 0.000 0.946 95 K CB 1.157 33.493 32.500 -0.273 0.000 1.220 95 K HN 0.832 nan 8.250 nan 0.000 0.450 96 G N 0.933 109.714 108.800 -0.032 0.000 2.495 96 G HA2 0.434 4.386 3.960 -0.013 0.000 0.294 96 G HA3 0.434 4.386 3.960 -0.013 0.000 0.294 96 G C -1.233 173.650 174.900 -0.029 0.000 1.397 96 G CA -0.236 44.833 45.100 -0.052 0.000 0.790 96 G HN 0.614 nan 8.290 nan 0.000 0.486 97 S N -1.896 113.774 115.700 -0.050 0.000 3.497 97 S HA 0.483 4.946 4.470 -0.013 0.000 0.319 97 S C 0.121 174.701 174.600 -0.034 0.000 1.195 97 S CA 0.687 58.869 58.200 -0.029 0.000 1.118 97 S CB 1.067 64.256 63.200 -0.017 0.000 1.495 97 S HN 0.433 nan 8.310 nan 0.000 0.655 98 D N 0.271 120.655 120.400 -0.026 0.000 2.144 98 D HA 0.184 4.817 4.640 -0.013 0.000 0.207 98 D C 1.546 177.832 176.300 -0.023 0.000 0.970 98 D CA 0.799 54.786 54.000 -0.021 0.000 0.853 98 D CB 0.135 40.927 40.800 -0.015 0.000 1.007 98 D HN 0.464 nan 8.370 nan 0.000 0.469 99 R N -0.640 119.844 120.500 -0.027 0.000 2.397 99 R HA 0.115 4.448 4.340 -0.013 0.000 0.241 99 R C -0.004 176.267 176.300 -0.047 0.000 0.914 99 R CA -0.346 55.736 56.100 -0.031 0.000 1.071 99 R CB 0.390 30.677 30.300 -0.022 0.000 1.116 99 R HN -0.016 nan 8.270 nan 0.000 0.524 100 F N 3.027 122.970 119.950 -0.012 0.000 2.685 100 F HA 0.002 4.522 4.527 -0.013 0.000 0.349 100 F C 1.103 176.874 175.800 -0.048 0.000 1.294 100 F CA -1.257 56.657 58.000 -0.145 0.000 1.201 100 F CB -0.417 38.399 39.000 -0.307 0.000 1.615 100 F HN 0.110 nan 8.300 nan 0.000 0.674 101 D N 0.696 121.153 120.400 0.096 0.000 2.144 101 D HA -0.043 4.590 4.640 -0.013 0.000 0.200 101 D C 0.750 177.117 176.300 0.112 0.000 0.978 101 D CA 0.702 54.766 54.000 0.105 0.000 0.833 101 D CB -0.047 40.770 40.800 0.029 0.000 0.961 101 D HN 0.258 nan 8.370 nan 0.000 0.470 102 A N -0.873 121.920 122.820 -0.045 0.000 2.337 102 A HA 0.582 4.895 4.320 -0.013 0.000 0.329 102 A C -1.490 176.032 177.584 -0.104 0.000 1.146 102 A CA -0.799 51.231 52.037 -0.012 0.000 0.800 102 A CB 0.950 19.851 19.000 -0.166 0.000 1.220 102 A HN 0.179 nan 8.150 nan 0.000 0.472 103 W N 0.812 122.106 121.300 -0.009 0.000 2.936 103 W HA 0.585 5.237 4.660 -0.013 0.000 0.338 103 W C 0.616 177.167 176.519 0.052 0.000 1.121 103 W CA -0.107 57.248 57.345 0.016 0.000 1.209 103 W CB 1.862 31.314 29.460 -0.014 0.000 1.420 103 W HN 1.024 nan 8.180 nan 0.000 0.516 104 G N 1.688 110.673 108.800 0.310 0.000 2.621 104 G HA2 0.360 4.312 3.960 -0.013 0.000 0.271 104 G HA3 0.360 4.312 3.960 -0.013 0.000 0.271 104 G C -1.668 173.443 174.900 0.352 0.000 1.236 104 G CA -0.892 44.362 45.100 0.256 0.000 0.958 104 G HN 0.316 nan 8.290 nan 0.000 0.512 105 P HA 0.153 nan 4.420 nan 0.000 0.231 105 P C 0.874 178.349 177.300 0.291 0.000 1.168 105 P CA 1.202 64.457 63.100 0.258 0.000 0.779 105 P CB 0.275 32.068 31.700 0.156 0.000 0.844 106 G N -1.077 107.856 108.800 0.222 0.000 2.690 106 G HA2 -0.021 3.932 3.960 -0.013 0.000 0.686 106 G HA3 -0.021 3.932 3.960 -0.013 0.000 0.686 106 G C -1.095 173.804 174.900 -0.001 0.000 1.277 106 G CA -0.377 44.709 45.100 -0.024 0.000 0.799 106 G HN 0.352 nan 8.290 nan 0.000 0.613 107 T N -0.368 114.180 114.554 -0.009 0.000 2.991 107 T HA 0.543 4.886 4.350 -0.013 0.000 0.303 107 T C -0.035 174.695 174.700 0.049 0.000 1.015 107 T CA -0.008 62.117 62.100 0.043 0.000 1.007 107 T CB 1.351 70.265 68.868 0.077 0.000 1.034 107 T HN 1.347 nan 8.240 nan 0.000 0.446 108 V N 5.796 125.731 119.914 0.035 0.000 2.455 108 V HA 0.336 4.448 4.120 -0.013 0.000 0.273 108 V C 0.278 176.403 176.094 0.052 0.000 1.045 108 V CA -0.402 61.929 62.300 0.052 0.000 0.976 108 V CB 1.146 32.988 31.823 0.032 0.000 0.993 108 V HN 0.704 nan 8.190 nan 0.000 0.475 109 V N 4.935 124.914 119.914 0.109 0.000 2.370 109 V HA 0.448 4.560 4.120 -0.013 0.000 0.283 109 V C 0.376 176.518 176.094 0.079 0.000 1.023 109 V CA -0.186 62.141 62.300 0.044 0.000 0.857 109 V CB 1.850 33.656 31.823 -0.028 0.000 0.985 109 V HN 0.977 nan 8.190 nan 0.000 0.443 110 T N 4.838 119.413 114.554 0.034 0.000 2.792 110 T HA 0.622 4.965 4.350 -0.013 0.000 0.280 110 T C -0.772 173.947 174.700 0.032 0.000 0.990 110 T CA -0.482 61.645 62.100 0.045 0.000 0.960 110 T CB 1.363 70.252 68.868 0.035 0.000 0.939 110 T HN 0.297 nan 8.240 nan 0.000 0.439 111 V N 5.148 125.094 119.914 0.053 0.000 2.383 111 V HA 0.538 4.651 4.120 -0.013 0.000 0.275 111 V C 0.691 176.816 176.094 0.052 0.000 1.036 111 V CA -0.752 61.578 62.300 0.051 0.000 0.889 111 V CB 1.162 33.027 31.823 0.071 0.000 0.985 111 V HN 1.033 nan 8.190 nan 0.000 0.459 112 S N 7.031 122.760 115.700 0.048 0.000 2.525 112 S HA 0.445 4.907 4.470 -0.013 0.000 0.278 112 S C -1.044 173.599 174.600 0.071 0.000 1.234 112 S CA -1.351 56.881 58.200 0.052 0.000 1.058 112 S CB 1.642 64.867 63.200 0.042 0.000 0.983 112 S HN 0.592 nan 8.310 nan 0.000 0.495 113 P HA 0.029 nan 4.420 nan 0.000 0.220 113 P C 0.326 177.682 177.300 0.094 0.000 1.148 113 P CA 0.675 63.817 63.100 0.070 0.000 0.803 113 P CB -0.303 31.431 31.700 0.057 0.000 0.782 114 A N 0.995 123.885 122.820 0.117 0.000 2.639 114 A HA 0.213 4.526 4.320 -0.013 0.000 0.295 114 A C 1.568 179.325 177.584 0.289 0.000 1.443 114 A CA 0.209 52.351 52.037 0.176 0.000 1.117 114 A CB -0.678 18.437 19.000 0.190 0.000 1.098 114 A HN 0.285 nan 8.150 nan 0.000 0.552 115 S N 1.518 117.334 115.700 0.193 0.000 2.522 115 S HA 0.097 4.559 4.470 -0.013 0.000 0.227 115 S C 0.844 175.391 174.600 -0.088 0.000 0.986 115 S CA 0.809 59.108 58.200 0.167 0.000 0.929 115 S CB -0.487 62.746 63.200 0.055 0.000 0.769 115 S HN 1.334 nan 8.310 nan 0.000 0.529 116 T N -1.527 112.938 114.554 -0.148 0.000 2.792 116 T HA 0.676 5.019 4.350 -0.013 0.000 0.303 116 T C -1.589 173.087 174.700 -0.039 0.000 1.310 116 T CA -0.954 60.794 62.100 -0.587 0.000 1.007 116 T CB 2.181 70.841 68.868 -0.347 0.000 1.335 116 T HN 0.174 nan 8.240 nan 0.000 0.504 117 K N 0.014 120.418 120.400 0.007 0.000 2.468 117 K HA 0.659 4.971 4.320 -0.013 0.000 0.252 117 K C 0.131 176.826 176.600 0.158 0.000 0.932 117 K CA -0.550 55.880 56.287 0.239 0.000 0.794 117 K CB 1.810 34.578 32.500 0.447 0.000 1.241 117 K HN 1.052 nan 8.250 nan 0.000 0.428 118 G N 3.666 112.538 108.800 0.120 0.000 2.467 118 G HA2 0.368 4.320 3.960 -0.013 0.000 0.257 118 G HA3 0.368 4.320 3.960 -0.013 0.000 0.257 118 G C -2.422 172.486 174.900 0.013 0.000 1.227 118 G CA -1.067 44.062 45.100 0.050 0.000 0.835 118 G HN 0.469 nan 8.290 nan 0.000 0.556 119 P HA 0.320 nan 4.420 nan 0.000 0.282 119 P C -0.541 176.722 177.300 -0.060 0.000 1.259 119 P CA -0.513 62.580 63.100 -0.011 0.000 0.826 119 P CB 1.691 33.324 31.700 -0.111 0.000 1.064 120 S N 0.195 115.858 115.700 -0.061 0.000 2.462 120 S HA 0.423 4.885 4.470 -0.013 0.000 0.294 120 S C -0.083 174.247 174.600 -0.451 0.000 1.144 120 S CA -0.581 57.466 58.200 -0.255 0.000 1.088 120 S CB 0.747 63.865 63.200 -0.138 0.000 1.009 120 S HN 0.189 nan 8.310 nan 0.000 0.484 121 V N 4.267 123.800 119.914 -0.635 0.000 2.513 121 V HA 0.614 4.727 4.120 -0.013 0.000 0.299 121 V C -1.055 174.570 176.094 -0.781 0.000 1.035 121 V CA -0.543 61.467 62.300 -0.484 0.000 0.889 121 V CB 0.918 32.583 31.823 -0.263 0.000 0.988 121 V HN 0.762 nan 8.190 nan 0.000 0.440 122 F N 4.799 124.771 119.950 0.036 0.000 2.576 122 F HA 0.635 5.157 4.527 -0.008 0.000 0.313 122 F C -2.484 173.354 175.800 0.065 0.000 1.078 122 F CA -2.651 55.377 58.000 0.045 0.000 0.921 122 F CB 2.441 41.469 39.000 0.046 0.000 1.232 122 F HN 0.260 nan 8.300 nan 0.000 0.459 123 P HA 0.271 nan 4.420 nan 0.000 0.291 123 P C -0.656 176.752 177.300 0.180 0.000 1.340 123 P CA -0.214 63.007 63.100 0.201 0.000 0.799 123 P CB 0.837 32.637 31.700 0.166 0.000 0.917 124 L N 2.756 124.086 121.223 0.178 0.000 2.388 124 L HA 0.211 4.543 4.340 -0.013 0.000 0.252 124 L C 1.271 178.199 176.870 0.097 0.000 1.357 124 L CA -0.489 54.428 54.840 0.129 0.000 1.214 124 L CB -0.945 41.196 42.059 0.137 0.000 1.392 124 L HN 0.354 nan 8.230 nan 0.000 0.432 125 A N 4.129 127.000 122.820 0.086 0.000 2.561 125 A HA 0.286 4.599 4.320 -0.013 0.000 0.234 125 A C -1.761 175.842 177.584 0.031 0.000 1.055 125 A CA -0.706 51.369 52.037 0.064 0.000 0.756 125 A CB -0.415 18.622 19.000 0.062 0.000 0.986 125 A HN 0.402 nan 8.150 nan 0.000 0.505 126 P HA 0.332 nan 4.420 nan 0.000 0.274 126 P C 0.030 177.333 177.300 0.006 0.000 1.231 126 P CA 0.347 63.442 63.100 -0.008 0.000 0.790 126 P CB 1.533 33.215 31.700 -0.031 0.000 0.951 127 S N -0.388 115.312 115.700 0.000 0.000 4.267 127 S HA 0.358 4.821 4.470 -0.013 0.000 0.252 127 S C 1.632 176.232 174.600 0.001 0.000 1.024 127 S CA 0.283 58.486 58.200 0.005 0.000 1.207 127 S CB -0.837 62.369 63.200 0.009 0.000 1.873 127 S HN 0.359 nan 8.310 nan 0.000 0.562 128 S N 0.740 116.441 115.700 0.002 0.000 2.653 128 S HA 0.397 4.859 4.470 -0.013 0.000 0.233 128 S C 1.244 175.843 174.600 -0.003 0.000 0.970 128 S CA 0.921 59.120 58.200 -0.000 0.000 0.947 128 S CB -1.341 61.859 63.200 0.001 0.000 0.771 128 S HN 1.243 nan 8.310 nan 0.000 0.538 129 K N 1.069 121.467 120.400 -0.005 0.000 3.358 129 K HA 0.639 4.951 4.320 -0.013 0.000 0.297 129 K C 1.334 177.926 176.600 -0.013 0.000 1.064 129 K CA 0.695 56.977 56.287 -0.008 0.000 1.144 129 K CB -1.979 30.516 32.500 -0.009 0.000 1.289 129 K HN 0.725 nan 8.250 nan 0.000 0.372 130 S N 0.692 116.386 115.700 -0.010 0.000 2.363 130 S HA 0.404 4.866 4.470 -0.013 0.000 0.184 130 S C 1.725 176.318 174.600 -0.011 0.000 1.256 130 S CA 1.749 59.943 58.200 -0.010 0.000 1.818 130 S CB -1.007 62.190 63.200 -0.005 0.000 0.781 130 S HN 2.158 nan 8.310 nan 0.000 0.371 131 T N -0.370 114.179 114.554 -0.008 0.000 2.109 131 T HA 0.477 4.819 4.350 -0.013 0.000 0.561 131 T C 1.104 175.799 174.700 -0.008 0.000 0.876 131 T CA 1.426 63.522 62.100 -0.007 0.000 2.982 131 T CB -2.617 66.247 68.868 -0.006 0.000 1.780 131 T HN 2.699 nan 8.240 nan 0.000 0.436 138 A N 1.288 124.072 122.820 -0.060 0.000 2.469 138 A HA 1.045 5.358 4.320 -0.013 0.000 0.299 138 A C -0.819 176.697 177.584 -0.113 0.000 1.098 138 A CA -0.540 51.452 52.037 -0.075 0.000 0.737 138 A CB 1.622 20.574 19.000 -0.080 0.000 1.312 138 A HN 1.405 nan 8.150 nan 0.000 0.414 139 A N 0.090 122.846 122.820 -0.106 0.000 2.354 139 A HA 0.938 5.250 4.320 -0.013 0.000 0.321 139 A C -0.954 176.539 177.584 -0.151 0.000 1.125 139 A CA -0.439 51.522 52.037 -0.128 0.000 0.799 139 A CB 0.824 19.788 19.000 -0.059 0.000 1.293 139 A HN 2.089 nan 8.150 nan 0.000 0.452 140 L N -1.950 119.153 121.223 -0.199 0.000 2.869 140 L HA 0.989 5.321 4.340 -0.013 0.000 0.265 140 L C -0.131 176.649 176.870 -0.151 0.000 1.011 140 L CA 0.135 54.880 54.840 -0.157 0.000 0.913 140 L CB 1.087 43.004 42.059 -0.237 0.000 1.490 140 L HN 1.643 nan 8.230 nan 0.000 0.410 141 G N -1.383 107.484 108.800 0.112 0.000 2.428 141 G HA2 0.569 4.522 3.960 -0.013 0.000 0.304 141 G HA3 0.569 4.522 3.960 -0.013 0.000 0.304 141 G C -2.130 173.071 174.900 0.501 0.000 1.303 141 G CA -0.263 45.068 45.100 0.385 0.000 0.825 141 G HN 0.818 nan 8.290 nan 0.000 0.484 142 c N -0.381 118.484 118.600 0.441 0.000 2.535 142 c HA 0.713 5.276 4.570 -0.013 0.000 0.319 142 c C -0.626 173.593 174.090 0.215 0.000 1.171 142 c CA -0.600 55.878 56.329 0.249 0.000 1.394 142 c CB 0.603 43.140 42.510 0.046 0.000 1.990 142 c HN 0.856 nan 8.230 nan 0.000 0.466 143 L N 5.600 126.945 121.223 0.203 0.000 2.282 143 L HA 0.796 5.129 4.340 -0.013 0.000 0.288 143 L C -0.754 176.223 176.870 0.179 0.000 1.033 143 L CA 0.208 55.179 54.840 0.219 0.000 0.807 143 L CB 1.293 43.512 42.059 0.266 0.000 1.209 143 L HN 0.469 nan 8.230 nan 0.000 0.423 144 V N 5.646 125.661 119.914 0.169 0.000 2.350 144 V HA 0.515 4.627 4.120 -0.013 0.000 0.285 144 V C -0.112 176.131 176.094 0.248 0.000 1.014 144 V CA -0.698 61.677 62.300 0.125 0.000 0.831 144 V CB 1.180 33.023 31.823 0.033 0.000 1.000 144 V HN 0.707 nan 8.190 nan 0.000 0.433 145 K N 2.945 123.480 120.400 0.225 0.000 2.397 145 K HA 0.445 4.758 4.320 -0.013 0.000 0.253 145 K C -1.245 175.491 176.600 0.226 0.000 0.932 145 K CA -0.583 55.852 56.287 0.248 0.000 0.795 145 K CB 1.475 34.148 32.500 0.289 0.000 1.159 145 K HN 0.795 nan 8.250 nan 0.000 0.424 146 D N 2.517 123.010 120.400 0.155 0.000 3.241 146 D HA -0.209 4.424 4.640 -0.013 0.000 0.248 146 D C -1.090 175.309 176.300 0.165 0.000 1.093 146 D CA 1.064 55.117 54.000 0.088 0.000 0.940 146 D CB -1.471 39.383 40.800 0.092 0.000 0.980 146 D HN 0.499 nan 8.370 nan 0.000 0.421 147 Y N -0.603 119.755 120.300 0.097 0.000 2.609 147 Y HA 0.821 5.363 4.550 -0.013 0.000 0.342 147 Y C -0.693 175.406 175.900 0.332 0.000 1.058 147 Y CA -1.734 56.398 58.100 0.053 0.000 1.055 147 Y CB 1.565 39.839 38.460 -0.311 0.000 1.292 147 Y HN 0.083 nan 8.280 nan 0.000 0.476 148 F N 0.091 120.171 119.950 0.215 0.000 2.686 148 F HA 0.935 5.455 4.527 -0.012 0.000 0.311 148 F C -3.281 172.748 175.800 0.382 0.000 1.128 148 F CA -2.527 55.657 58.000 0.306 0.000 0.946 148 F CB 1.740 40.892 39.000 0.252 0.000 1.336 148 F HN 0.392 nan 8.300 nan 0.000 0.457 149 P HA 0.219 nan 4.420 nan 0.000 0.289 149 P C -0.786 176.615 177.300 0.168 0.000 1.299 149 P CA -0.169 63.047 63.100 0.193 0.000 0.766 149 P CB 0.678 32.439 31.700 0.103 0.000 1.226 150 E N 0.069 120.174 120.200 -0.158 0.000 2.451 150 E HA 0.064 4.406 4.350 -0.013 0.000 0.256 150 E C -1.646 174.953 176.600 -0.003 0.000 1.294 150 E CA -0.938 55.416 56.400 -0.077 0.000 1.005 150 E CB -1.111 28.432 29.700 -0.262 0.000 0.990 150 E HN 0.481 nan 8.360 nan 0.000 0.505 151 P HA 0.080 nan 4.420 nan 0.000 0.275 151 P C -0.695 176.624 177.300 0.032 0.000 1.270 151 P CA -0.130 62.976 63.100 0.011 0.000 0.791 151 P CB 0.586 32.274 31.700 -0.020 0.000 1.089 152 V N -0.696 119.204 119.914 -0.023 0.000 2.851 152 V HA 0.327 4.439 4.120 -0.013 0.000 0.307 152 V C -0.520 175.521 176.094 -0.089 0.000 1.129 152 V CA -0.368 61.862 62.300 -0.116 0.000 0.932 152 V CB 2.435 34.002 31.823 -0.426 0.000 1.024 152 V HN 0.647 nan 8.190 nan 0.000 0.426 153 T N 4.426 118.922 114.554 -0.096 0.000 2.824 153 T HA 0.804 5.146 4.350 -0.013 0.000 0.280 153 T C -0.398 174.236 174.700 -0.109 0.000 0.995 153 T CA -0.457 61.595 62.100 -0.081 0.000 1.009 153 T CB 1.764 70.586 68.868 -0.075 0.000 0.955 153 T HN 0.433 nan 8.240 nan 0.000 0.452 163 S N -1.466 114.259 115.700 0.041 0.000 2.206 163 S HA -0.199 4.264 4.470 -0.013 0.000 0.241 163 S C 1.223 175.835 174.600 0.020 0.000 1.163 163 S CA 2.158 60.365 58.200 0.012 0.000 1.532 163 S CB -1.097 62.105 63.200 0.004 0.000 1.946 163 S HN 0.911 nan 8.310 nan 0.000 0.590 164 G N -0.471 108.358 108.800 0.049 0.000 3.509 164 G HA2 0.344 4.297 3.960 -0.013 0.000 0.220 164 G HA3 0.344 4.297 3.960 -0.013 0.000 0.220 164 G C 0.869 175.801 174.900 0.054 0.000 0.951 164 G CA 1.005 46.134 45.100 0.048 0.000 0.844 164 G HN 1.336 nan 8.290 nan 0.000 0.568 165 A N -0.067 122.783 122.820 0.050 0.000 1.915 165 A HA 0.171 4.484 4.320 -0.013 0.000 0.220 165 A C 1.353 178.966 177.584 0.047 0.000 1.198 165 A CA 1.887 53.947 52.037 0.038 0.000 0.647 165 A CB -0.289 18.729 19.000 0.030 0.000 0.825 165 A HN 1.269 nan 8.150 nan 0.000 0.456 166 L N 0.283 121.557 121.223 0.086 0.000 2.257 166 L HA 0.511 4.843 4.340 -0.013 0.000 0.290 166 L C 0.841 177.760 176.870 0.082 0.000 1.044 166 L CA 1.102 55.995 54.840 0.089 0.000 0.810 166 L CB 1.419 43.567 42.059 0.148 0.000 1.193 166 L HN 0.377 nan 8.230 nan 0.000 0.425 167 T N -1.320 113.249 114.554 0.024 0.000 3.098 167 T HA 0.225 4.567 4.350 -0.013 0.000 0.256 167 T C 0.732 175.397 174.700 -0.058 0.000 0.921 167 T CA 0.097 62.197 62.100 0.001 0.000 0.916 167 T CB -0.189 68.681 68.868 0.003 0.000 1.246 167 T HN 0.416 nan 8.240 nan 0.000 0.511 168 S N 1.416 117.079 115.700 -0.061 0.000 2.572 168 S HA 0.558 5.021 4.470 -0.013 0.000 0.279 168 S C 1.079 175.598 174.600 -0.135 0.000 1.341 168 S CA 0.508 58.655 58.200 -0.089 0.000 1.043 168 S CB 0.092 63.256 63.200 -0.060 0.000 0.887 168 S HN 1.227 nan 8.310 nan 0.000 0.516 172 H N 2.360 121.338 119.070 -0.153 0.000 2.800 172 H HA 0.597 5.146 4.556 -0.012 0.000 0.322 172 H C -0.568 174.521 175.328 -0.398 0.000 0.979 172 H CA -0.285 55.573 56.048 -0.316 0.000 1.277 172 H CB 2.294 31.783 29.762 -0.456 0.000 1.484 172 H HN 0.680 nan 8.280 nan 0.000 0.512 173 T N 4.510 118.957 114.554 -0.179 0.000 2.771 173 T HA 0.389 4.731 4.350 -0.013 0.000 0.281 173 T C 0.269 174.888 174.700 -0.136 0.000 0.982 173 T CA -0.543 61.496 62.100 -0.101 0.000 0.978 173 T CB 0.639 69.524 68.868 0.028 0.000 0.930 173 T HN 0.174 nan 8.240 nan 0.000 0.447 174 F N 2.704 122.728 119.950 0.123 0.000 2.397 174 F HA 0.436 4.958 4.527 -0.008 0.000 0.331 174 F C -1.827 174.029 175.800 0.093 0.000 1.090 174 F CA -2.590 55.467 58.000 0.094 0.000 1.065 174 F CB 0.608 39.655 39.000 0.079 0.000 1.184 174 F HN 0.328 nan 8.300 nan 0.000 0.499 175 P HA 0.056 nan 4.420 nan 0.000 0.265 175 P C -0.759 176.661 177.300 0.199 0.000 1.187 175 P CA -0.140 63.074 63.100 0.190 0.000 0.766 175 P CB 0.383 32.175 31.700 0.152 0.000 0.820 176 A N 2.939 125.872 122.820 0.188 0.000 2.448 176 A HA 0.268 4.580 4.320 -0.013 0.000 0.239 176 A C -0.079 177.633 177.584 0.212 0.000 1.080 176 A CA 0.062 52.235 52.037 0.227 0.000 0.779 176 A CB 0.115 19.252 19.000 0.228 0.000 1.026 176 A HN 0.413 nan 8.150 nan 0.000 0.499 177 V N 2.202 122.234 119.914 0.196 0.000 2.540 177 V HA 0.337 4.449 4.120 -0.013 0.000 0.302 177 V C -0.667 175.457 176.094 0.050 0.000 1.035 177 V CA -0.663 61.703 62.300 0.111 0.000 0.873 177 V CB 1.614 33.467 31.823 0.050 0.000 0.992 177 V HN 0.827 nan 8.190 nan 0.000 0.428 178 L N 5.827 127.021 121.223 -0.048 0.000 2.325 178 L HA 0.381 4.714 4.340 -0.013 0.000 0.284 178 L C 0.330 177.061 176.870 -0.232 0.000 1.089 178 L CA 0.599 55.242 54.840 -0.328 0.000 0.836 178 L CB 0.686 42.552 42.059 -0.321 0.000 1.184 178 L HN 0.736 nan 8.230 nan 0.000 0.444 179 Q N 1.893 121.540 119.800 -0.255 0.000 2.454 179 Q HA 0.317 4.649 4.340 -0.013 0.000 0.247 179 Q C 0.372 176.265 176.000 -0.179 0.000 1.028 179 Q CA 0.222 55.924 55.803 -0.168 0.000 0.910 179 Q CB 0.862 29.515 28.738 -0.141 0.000 1.276 179 Q HN 0.875 nan 8.270 nan 0.000 0.489 183 G N 0.835 109.495 108.800 -0.234 0.000 2.316 183 G HA2 -0.090 3.862 3.960 -0.013 0.000 0.203 183 G HA3 -0.090 3.862 3.960 -0.013 0.000 0.203 183 G C -0.395 174.272 174.900 -0.388 0.000 0.999 183 G CA -0.087 44.828 45.100 -0.307 0.000 0.649 183 G HN 0.517 nan 8.290 nan 0.000 0.489 184 L N 1.333 122.374 121.223 -0.303 0.000 2.357 184 L HA 0.708 5.040 4.340 -0.013 0.000 0.273 184 L C 0.641 177.296 176.870 -0.358 0.000 1.080 184 L CA -1.545 53.153 54.840 -0.237 0.000 0.803 184 L CB 0.093 42.089 42.059 -0.105 0.000 1.174 184 L HN 0.196 nan 8.230 nan 0.000 0.443 185 Y N -0.067 119.997 120.300 -0.394 0.000 2.340 185 Y HA 0.593 5.135 4.550 -0.012 0.000 0.327 185 Y C 0.805 176.401 175.900 -0.508 0.000 1.321 185 Y CA -0.036 57.755 58.100 -0.514 0.000 1.433 185 Y CB 1.366 39.375 38.460 -0.752 0.000 1.373 185 Y HN 0.566 nan 8.280 nan 0.000 0.538 186 S N 0.550 116.235 115.700 -0.024 0.000 2.542 186 S HA 0.720 5.183 4.470 -0.013 0.000 0.276 186 S C -2.058 172.695 174.600 0.255 0.000 1.148 186 S CA -0.686 57.608 58.200 0.156 0.000 0.886 186 S CB 0.676 63.931 63.200 0.092 0.000 1.109 186 S HN 0.559 nan 8.310 nan 0.000 0.458 187 L N 0.484 121.890 121.223 0.305 0.000 2.600 187 L HA 0.946 5.278 4.340 -0.013 0.000 0.257 187 L C -0.852 176.171 176.870 0.255 0.000 1.048 187 L CA -0.590 54.412 54.840 0.269 0.000 0.869 187 L CB 1.272 43.504 42.059 0.288 0.000 1.482 187 L HN 0.421 nan 8.230 nan 0.000 0.408 188 S N -0.276 115.612 115.700 0.313 0.000 2.542 188 S HA 0.819 5.281 4.470 -0.013 0.000 0.293 188 S C -0.811 174.029 174.600 0.400 0.000 1.089 188 S CA -0.634 57.769 58.200 0.338 0.000 0.961 188 S CB 1.699 65.096 63.200 0.329 0.000 1.062 188 S HN 0.773 nan 8.310 nan 0.000 0.483 189 S N 1.489 117.397 115.700 0.347 0.000 2.482 189 S HA 0.801 5.263 4.470 -0.013 0.000 0.303 189 S C -0.683 174.203 174.600 0.478 0.000 1.091 189 S CA -0.591 57.840 58.200 0.385 0.000 1.057 189 S CB 0.754 64.189 63.200 0.391 0.000 1.031 189 S HN 0.741 nan 8.310 nan 0.000 0.485 190 V N 2.020 122.113 119.914 0.298 0.000 3.007 190 V HA 0.980 5.092 4.120 -0.013 0.000 0.311 190 V C -0.850 175.150 176.094 -0.156 0.000 1.120 190 V CA -0.661 61.705 62.300 0.110 0.000 0.980 190 V CB 1.546 33.480 31.823 0.184 0.000 1.033 190 V HN 0.607 nan 8.190 nan 0.000 0.429 191 V N 1.992 121.659 119.914 -0.412 0.000 3.007 191 V HA 0.795 4.908 4.120 -0.013 0.000 0.311 191 V C -0.049 175.853 176.094 -0.319 0.000 1.120 191 V CA 0.225 62.262 62.300 -0.438 0.000 0.980 191 V CB 2.984 34.363 31.823 -0.741 0.000 1.033 191 V HN 1.310 nan 8.190 nan 0.000 0.429 192 T N 2.827 117.251 114.554 -0.216 0.000 2.767 192 T HA 0.731 5.074 4.350 -0.013 0.000 0.288 192 T C -0.506 174.094 174.700 -0.167 0.000 0.963 192 T CA -0.462 61.542 62.100 -0.159 0.000 1.019 192 T CB 1.226 70.046 68.868 -0.079 0.000 0.923 192 T HN 1.289 nan 8.240 nan 0.000 0.468 193 V N 0.232 120.046 119.914 -0.167 0.000 2.971 193 V HA 0.797 4.909 4.120 -0.013 0.000 0.309 193 V C -3.206 172.850 176.094 -0.063 0.000 1.130 193 V CA -2.951 59.278 62.300 -0.119 0.000 0.964 193 V CB 2.000 33.687 31.823 -0.227 0.000 1.029 193 V HN 0.602 nan 8.190 nan 0.000 0.427 194 P HA 0.420 nan 4.420 nan 0.000 0.274 194 P C 0.385 177.690 177.300 0.008 0.000 1.260 194 P CA -0.041 63.058 63.100 -0.001 0.000 0.793 194 P CB 0.783 32.490 31.700 0.013 0.000 1.048 195 S N -0.859 114.845 115.700 0.007 0.000 2.506 195 S HA -0.080 4.383 4.470 -0.013 0.000 0.230 195 S C 1.951 176.566 174.600 0.024 0.000 1.066 195 S CA 0.794 58.999 58.200 0.008 0.000 0.940 195 S CB -1.158 62.041 63.200 -0.001 0.000 0.818 195 S HN 0.645 nan 8.310 nan 0.000 0.518 196 S N 3.389 119.101 115.700 0.021 0.000 2.414 196 S HA -0.263 4.200 4.470 -0.013 0.000 0.241 196 S C 1.801 176.426 174.600 0.041 0.000 1.079 196 S CA 1.979 60.194 58.200 0.025 0.000 1.087 196 S CB -1.201 62.011 63.200 0.019 0.000 0.927 196 S HN 0.632 nan 8.310 nan 0.000 0.456 197 S N 1.310 117.047 115.700 0.061 0.000 2.607 197 S HA 0.261 4.723 4.470 -0.013 0.000 0.224 197 S C 1.582 176.269 174.600 0.145 0.000 0.969 197 S CA 0.495 58.753 58.200 0.097 0.000 0.927 197 S CB -0.638 62.647 63.200 0.141 0.000 0.772 197 S HN 0.557 nan 8.310 nan 0.000 0.533 198 L N 1.017 122.311 121.223 0.118 0.000 2.131 198 L HA 0.134 4.467 4.340 -0.013 0.000 0.206 198 L C 2.869 179.801 176.870 0.103 0.000 1.087 198 L CA 0.955 55.879 54.840 0.139 0.000 0.767 198 L CB -1.033 41.074 42.059 0.079 0.000 0.917 198 L HN 0.504 nan 8.230 nan 0.000 0.441 199 G N -0.732 108.107 108.800 0.065 0.000 2.421 199 G HA2 -0.218 3.734 3.960 -0.013 0.000 0.216 199 G HA3 -0.218 3.734 3.960 -0.013 0.000 0.216 199 G C 1.058 175.979 174.900 0.035 0.000 1.171 199 G CA 1.081 46.208 45.100 0.045 0.000 0.775 199 G HN 0.355 nan 8.290 nan 0.000 0.543 206 Y N 2.551 122.911 120.300 0.099 0.000 2.377 206 Y HA 0.820 5.363 4.550 -0.012 0.000 0.339 206 Y C 0.303 176.335 175.900 0.220 0.000 1.011 206 Y CA -1.205 57.004 58.100 0.181 0.000 1.093 206 Y CB 1.478 40.044 38.460 0.177 0.000 1.201 206 Y HN 0.438 nan 8.280 nan 0.000 0.455 207 I N 3.662 124.461 120.570 0.382 0.000 2.563 207 I HA 0.237 4.400 4.170 -0.013 0.000 0.285 207 I C -0.740 175.406 176.117 0.048 0.000 1.123 207 I CA -0.747 60.658 61.300 0.177 0.000 1.059 207 I CB 1.188 39.232 38.000 0.074 0.000 1.229 207 I HN 0.737 nan 8.210 nan 0.000 0.442 208 c N 3.216 121.650 118.600 -0.278 0.000 2.539 208 c HA 0.602 5.165 4.570 -0.013 0.000 0.392 208 c C 0.021 173.825 174.090 -0.477 0.000 1.269 208 c CA -0.472 55.315 56.329 -0.902 0.000 2.250 208 c CB -0.199 41.269 42.510 -1.738 0.000 2.584 208 c HN 0.811 nan 8.230 nan 0.000 0.589 209 N N 1.430 119.863 118.700 -0.446 0.000 2.372 209 N HA 0.635 5.367 4.740 -0.013 0.000 0.285 209 N C -1.226 174.129 175.510 -0.259 0.000 1.008 209 N CA -0.540 52.355 53.050 -0.259 0.000 0.880 209 N CB 1.976 40.365 38.487 -0.163 0.000 1.239 209 N HN 0.651 nan 8.380 nan 0.000 0.484 210 V N 1.944 121.734 119.914 -0.207 0.000 2.555 210 V HA 0.476 4.588 4.120 -0.013 0.000 0.302 210 V C -0.532 175.479 176.094 -0.138 0.000 1.038 210 V CA -0.750 61.437 62.300 -0.189 0.000 0.887 210 V CB 1.714 33.420 31.823 -0.195 0.000 0.991 210 V HN 0.692 nan 8.190 nan 0.000 0.434 211 N N 2.168 120.795 118.700 -0.122 0.000 2.346 211 N HA 0.332 5.064 4.740 -0.013 0.000 0.289 211 N C -1.423 174.046 175.510 -0.068 0.000 1.027 211 N CA -0.467 52.528 53.050 -0.090 0.000 0.864 211 N CB 1.524 39.957 38.487 -0.090 0.000 1.370 211 N HN 0.834 nan 8.380 nan 0.000 0.481 212 H N 2.369 121.339 119.070 -0.167 0.000 2.645 212 H HA 0.296 4.845 4.556 -0.012 0.000 0.257 212 H C 0.718 175.967 175.328 -0.132 0.000 1.269 212 H CA -0.297 55.640 56.048 -0.186 0.000 1.409 212 H CB 0.701 30.331 29.762 -0.219 0.000 1.434 212 H HN 0.535 nan 8.280 nan 0.000 0.505 213 K N 3.435 123.611 120.400 -0.374 0.000 2.155 213 K HA 0.024 4.336 4.320 -0.013 0.000 0.203 213 K C -0.938 175.461 176.600 -0.336 0.000 1.052 213 K CA 0.733 56.853 56.287 -0.277 0.000 0.948 213 K CB -0.123 32.270 32.500 -0.180 0.000 0.728 213 K HN 0.471 nan 8.250 nan 0.000 0.448 214 P HA -0.060 nan 4.420 nan 0.000 0.229 214 P C 0.528 177.615 177.300 -0.355 0.000 1.160 214 P CA 0.984 63.842 63.100 -0.405 0.000 0.777 214 P CB 0.281 31.735 31.700 -0.411 0.000 0.814 215 S N -2.555 112.892 115.700 -0.422 0.000 2.663 215 S HA 0.147 4.609 4.470 -0.013 0.000 0.243 215 S C 0.517 175.064 174.600 -0.089 0.000 1.009 215 S CA -0.553 57.561 58.200 -0.142 0.000 0.988 215 S CB -1.087 62.164 63.200 0.085 0.000 0.896 215 S HN -0.100 nan 8.310 nan 0.000 0.502 216 N N 1.937 120.556 118.700 -0.136 0.000 2.726 216 N HA -0.159 4.574 4.740 -0.013 0.000 0.307 216 N C -1.359 174.121 175.510 -0.049 0.000 1.207 216 N CA 1.328 54.322 53.050 -0.092 0.000 0.728 216 N CB -0.899 37.544 38.487 -0.073 0.000 1.017 216 N HN 0.570 nan 8.380 nan 0.000 0.559 217 T N 3.964 118.493 114.554 -0.042 0.000 3.829 217 T HA 0.177 4.519 4.350 -0.013 0.000 0.332 217 T C -0.750 173.931 174.700 -0.031 0.000 0.845 217 T CA -0.838 61.254 62.100 -0.014 0.000 1.010 217 T CB 0.670 69.566 68.868 0.046 0.000 1.051 217 T HN 0.257 nan 8.240 nan 0.000 0.465 218 K N 2.047 122.419 120.400 -0.047 0.000 2.164 218 K HA 0.863 5.175 4.320 -0.013 0.000 0.258 218 K C -0.915 175.643 176.600 -0.070 0.000 0.951 218 K CA -1.010 55.239 56.287 -0.064 0.000 0.844 218 K CB 2.845 35.308 32.500 -0.063 0.000 1.099 218 K HN 0.231 nan 8.250 nan 0.000 0.435 219 V N 2.259 122.118 119.914 -0.092 0.000 2.760 219 V HA 0.247 4.359 4.120 -0.013 0.000 0.309 219 V C -1.275 174.748 176.094 -0.119 0.000 1.077 219 V CA -0.886 61.354 62.300 -0.100 0.000 0.910 219 V CB 2.369 34.122 31.823 -0.116 0.000 1.008 219 V HN 0.763 nan 8.190 nan 0.000 0.424 220 D N 3.308 123.648 120.400 -0.100 0.000 2.498 220 D HA 0.541 5.174 4.640 -0.013 0.000 0.247 220 D C -0.772 175.477 176.300 -0.085 0.000 1.070 220 D CA -0.595 53.343 54.000 -0.103 0.000 0.842 220 D CB 2.812 43.569 40.800 -0.071 0.000 1.361 220 D HN 0.368 nan 8.370 nan 0.000 0.484 221 K N 1.499 121.845 120.400 -0.091 0.000 2.471 221 K HA 0.293 4.605 4.320 -0.013 0.000 0.252 221 K C -0.503 176.112 176.600 0.025 0.000 0.938 221 K CA -0.680 55.580 56.287 -0.046 0.000 0.796 221 K CB 2.118 34.574 32.500 -0.073 0.000 1.161 221 K HN 0.163 nan 8.250 nan 0.000 0.425 226 E N 3.915 124.196 120.200 0.136 0.000 2.243 226 E HA 0.818 5.161 4.350 -0.013 0.000 0.260 226 E C -2.762 173.888 176.600 0.083 0.000 0.985 226 E CA -2.245 54.222 56.400 0.112 0.000 0.858 226 E CB 1.243 30.998 29.700 0.092 0.000 1.210 226 E HN 0.386 nan 8.360 nan 0.000 0.411 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.129 63.100 0.048 0.000 0.800 227 P CB 0.000 31.724 31.700 0.039 0.000 0.726