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 3c5z_1_C DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGTYG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWE PE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.091 176.117 -0.043 0.000 1.063 1 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 2 E N 3.028 123.199 120.200 -0.049 0.000 6.993 2 E HA 0.161 4.511 4.350 0.000 0.000 0.276 2 E C -0.927 175.644 176.600 -0.048 0.000 1.113 2 E CA 0.867 57.238 56.400 -0.048 0.000 1.400 2 E CB -0.623 29.054 29.700 -0.037 0.000 0.936 2 E HN 2.050 nan 8.360 nan 0.000 0.285 3 A N 4.353 127.135 122.820 -0.063 0.000 2.586 3 A HA 0.345 4.665 4.320 0.000 0.000 0.296 3 A C -0.124 177.393 177.584 -0.112 0.000 1.040 3 A CA -0.200 51.798 52.037 -0.065 0.000 0.701 3 A CB 0.997 19.967 19.000 -0.050 0.000 1.277 3 A HN 0.414 nan 8.150 nan 0.000 0.413 4 D N 0.872 121.189 120.400 -0.138 0.000 2.178 4 D HA 0.055 4.695 4.640 0.000 0.000 0.202 4 D C 0.231 176.191 176.300 -0.566 0.000 0.974 4 D CA 1.892 55.702 54.000 -0.317 0.000 0.841 4 D CB 0.031 40.659 40.800 -0.286 0.000 0.953 4 D HN 0.548 nan 8.370 nan 0.000 0.478 5 H N -1.456 117.582 119.070 -0.054 0.000 2.974 5 H HA 0.455 5.011 4.556 0.000 0.000 0.366 5 H C -1.031 174.168 175.328 -0.215 0.000 1.155 5 H CA -0.651 55.308 56.048 -0.149 0.000 1.186 5 H CB 1.869 31.625 29.762 -0.011 0.000 1.799 5 H HN -0.317 nan 8.280 nan 0.000 0.541 6 V N 1.434 121.186 119.914 -0.270 0.000 2.483 6 V HA 0.547 4.667 4.120 0.000 0.000 0.297 6 V C 0.285 176.107 176.094 -0.454 0.000 1.027 6 V CA -0.756 61.377 62.300 -0.278 0.000 0.855 6 V CB 1.975 33.666 31.823 -0.220 0.000 0.995 6 V HN 0.914 nan 8.190 nan 0.000 0.424 7 G N 2.098 110.683 108.800 -0.360 0.000 2.502 7 G HA2 0.573 4.534 3.960 0.000 0.000 0.311 7 G HA3 0.573 4.534 3.960 0.000 0.000 0.311 7 G C -0.395 173.928 174.900 -0.961 0.000 1.270 7 G CA -0.366 44.417 45.100 -0.528 0.000 0.948 7 G HN 0.560 nan 8.290 nan 0.000 0.487 8 T N 2.709 116.813 114.554 -0.751 0.000 2.743 8 T HA 0.459 4.809 4.350 0.000 0.000 0.292 8 T C -0.983 173.274 174.700 -0.738 0.000 0.972 8 T CA -0.046 61.685 62.100 -0.616 0.000 0.967 8 T CB 0.357 69.042 68.868 -0.305 0.000 0.926 8 T HN 0.374 nan 8.240 nan 0.000 0.459 9 Y N 0.104 120.100 120.300 -0.506 0.000 2.468 9 Y HA 0.581 5.131 4.550 0.000 0.000 0.342 9 Y C 1.257 176.622 175.900 -0.892 0.000 1.021 9 Y CA -1.335 56.105 58.100 -1.101 0.000 1.079 9 Y CB 1.460 39.363 38.460 -0.929 0.000 1.226 9 Y HN 0.805 nan 8.280 nan 0.000 0.460 10 G N 1.438 109.612 108.800 -1.043 0.000 2.168 10 G HA2 -0.304 3.656 3.960 0.000 0.000 0.257 10 G HA3 -0.304 3.656 3.960 0.000 0.000 0.257 10 G C -0.035 174.586 174.900 -0.465 0.000 0.997 10 G CA -0.068 44.765 45.100 -0.446 0.000 0.708 10 G HN 0.644 nan 8.290 nan 0.000 0.520 11 I N 1.783 122.060 120.570 -0.489 0.000 2.907 11 I HA 0.080 4.250 4.170 0.000 0.000 0.285 11 I C 0.530 176.519 176.117 -0.212 0.000 1.189 11 I CA 0.728 61.868 61.300 -0.268 0.000 1.376 11 I CB 0.095 37.968 38.000 -0.212 0.000 1.420 11 I HN 0.107 nan 8.210 nan 0.000 0.544 12 S N 5.839 121.532 115.700 -0.011 0.000 2.449 12 S HA 0.611 5.081 4.470 0.000 0.000 0.310 12 S C -0.218 174.485 174.600 0.172 0.000 1.096 12 S CA -0.669 57.626 58.200 0.158 0.000 1.095 12 S CB 1.994 65.352 63.200 0.264 0.000 1.007 12 S HN 0.313 nan 8.310 nan 0.000 0.474 13 V N 3.795 123.829 119.914 0.200 0.000 2.680 13 V HA 0.609 4.729 4.120 0.000 0.000 0.309 13 V C -1.332 174.909 176.094 0.244 0.000 1.052 13 V CA -0.660 61.757 62.300 0.195 0.000 0.908 13 V CB 1.730 33.624 31.823 0.119 0.000 1.001 13 V HN 0.884 nan 8.190 nan 0.000 0.431 14 Y N 3.109 123.441 120.300 0.052 0.000 2.544 14 Y HA 0.636 5.186 4.550 0.000 0.000 0.342 14 Y C -0.553 175.353 175.900 0.011 0.000 1.062 14 Y CA -0.546 57.574 58.100 0.033 0.000 1.023 14 Y CB 2.147 40.641 38.460 0.056 0.000 1.308 14 Y HN 0.741 nan 8.280 nan 0.000 0.457 15 Q N 2.167 121.810 119.800 -0.261 0.000 2.456 15 Q HA 0.774 5.114 4.340 0.000 0.000 0.284 15 Q C -1.722 174.180 176.000 -0.164 0.000 1.061 15 Q CA -1.315 54.413 55.803 -0.124 0.000 0.799 15 Q CB 2.736 31.386 28.738 -0.148 0.000 1.445 15 Q HN 0.493 nan 8.270 nan 0.000 0.411 16 S N 0.253 115.928 115.700 -0.041 0.000 2.548 16 S HA 0.744 5.214 4.470 0.000 0.000 0.286 16 S C -2.397 172.177 174.600 -0.043 0.000 1.098 16 S CA -0.868 57.316 58.200 -0.027 0.000 0.930 16 S CB 1.159 64.381 63.200 0.037 0.000 1.070 16 S HN 0.590 nan 8.310 nan 0.000 0.480 17 P HA 0.691 nan 4.420 nan 0.000 0.279 17 P C 0.628 177.899 177.300 -0.049 0.000 1.276 17 P CA 0.018 63.094 63.100 -0.040 0.000 0.801 17 P CB 0.467 32.140 31.700 -0.045 0.000 1.127 18 G N -0.687 108.088 108.800 -0.041 0.000 2.238 18 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 18 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 18 G C -0.315 174.530 174.900 -0.091 0.000 0.996 18 G CA 0.049 45.119 45.100 -0.050 0.000 0.632 18 G HN 0.597 nan 8.290 nan 0.000 0.503 19 D N -0.166 120.139 120.400 -0.158 0.000 2.812 19 D HA -0.157 4.483 4.640 0.000 0.000 0.237 19 D C 0.442 176.482 176.300 -0.434 0.000 1.162 19 D CA 1.565 55.386 54.000 -0.299 0.000 0.740 19 D CB -1.416 39.414 40.800 0.050 0.000 1.000 19 D HN 0.870 nan 8.370 nan 0.000 0.416 20 I N 0.098 120.320 120.570 -0.581 0.000 2.307 20 I HA 0.525 4.695 4.170 0.000 0.000 0.289 20 I C 1.363 177.214 176.117 -0.443 0.000 1.021 20 I CA -0.543 60.538 61.300 -0.364 0.000 1.224 20 I CB 1.745 39.600 38.000 -0.240 0.000 1.376 20 I HN 0.132 nan 8.210 nan 0.000 0.470 21 G N 4.704 113.396 108.800 -0.180 0.000 2.511 21 G HA2 0.663 4.623 3.960 0.000 0.000 0.318 21 G HA3 0.663 4.623 3.960 0.000 0.000 0.318 21 G C -1.526 173.442 174.900 0.113 0.000 1.210 21 G CA -0.451 44.688 45.100 0.066 0.000 0.969 21 G HN 0.572 nan 8.290 nan 0.000 0.484 22 Q N -0.483 119.420 119.800 0.172 0.000 2.309 22 Q HA 0.495 4.835 4.340 0.000 0.000 0.273 22 Q C -2.393 173.767 176.000 0.267 0.000 1.040 22 Q CA -0.863 55.044 55.803 0.173 0.000 0.834 22 Q CB 2.743 31.525 28.738 0.072 0.000 1.345 22 Q HN 0.606 nan 8.270 nan 0.000 0.414 23 Y N 2.438 122.844 120.300 0.177 0.000 2.346 23 Y HA 0.574 5.124 4.550 0.000 0.000 0.332 23 Y C -1.170 174.851 175.900 0.203 0.000 0.985 23 Y CA -0.072 58.148 58.100 0.200 0.000 1.112 23 Y CB 1.854 40.462 38.460 0.247 0.000 1.170 23 Y HN 0.717 nan 8.280 nan 0.000 0.447 24 T N 1.617 116.033 114.554 -0.230 0.000 2.841 24 T HA 0.668 5.018 4.350 0.000 0.000 0.296 24 T C -1.625 172.919 174.700 -0.261 0.000 1.166 24 T CA -0.737 61.262 62.100 -0.169 0.000 1.007 24 T CB 1.851 70.625 68.868 -0.157 0.000 1.253 24 T HN 0.287 nan 8.240 nan 0.000 0.511 25 F N 0.395 119.899 119.950 -0.744 0.000 2.540 25 F HA 0.663 5.190 4.527 0.000 0.000 0.317 25 F C 0.257 175.833 175.800 -0.373 0.000 1.104 25 F CA -0.814 56.795 58.000 -0.651 0.000 0.913 25 F CB 2.369 40.654 39.000 -1.191 0.000 1.170 25 F HN 0.744 nan 8.300 nan 0.000 0.450 26 E N 2.213 122.397 120.200 -0.028 0.000 2.378 26 E HA 0.597 4.947 4.350 0.000 0.000 0.265 26 E C -1.890 174.838 176.600 0.213 0.000 0.932 26 E CA -1.033 55.422 56.400 0.092 0.000 0.795 26 E CB 3.272 33.008 29.700 0.060 0.000 1.296 26 E HN 0.397 nan 8.360 nan 0.000 0.438 27 F N 1.198 121.212 119.950 0.107 0.000 2.651 27 F HA 0.190 4.717 4.527 0.000 0.000 0.329 27 F C -1.188 174.687 175.800 0.125 0.000 1.186 27 F CA -0.583 57.479 58.000 0.103 0.000 1.046 27 F CB 1.170 40.272 39.000 0.168 0.000 1.296 27 F HN 0.428 nan 8.300 nan 0.000 0.497 28 D N 4.444 124.540 120.400 -0.508 0.000 2.708 28 D HA -0.143 4.497 4.640 0.000 0.000 0.236 28 D C 1.111 177.399 176.300 -0.020 0.000 1.146 28 D CA 2.153 55.998 54.000 -0.257 0.000 0.662 28 D CB -1.067 39.646 40.800 -0.146 0.000 1.059 28 D HN 1.409 nan 8.370 nan 0.000 0.428 29 G N -0.570 108.243 108.800 0.022 0.000 2.153 29 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 29 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 29 G C -0.233 174.789 174.900 0.203 0.000 0.994 29 G CA 0.381 45.547 45.100 0.110 0.000 0.698 29 G HN 0.502 nan 8.290 nan 0.000 0.521 30 D N -0.056 120.518 120.400 0.289 0.000 2.481 30 D HA 0.349 4.989 4.640 0.000 0.000 0.244 30 D C -0.105 176.465 176.300 0.449 0.000 1.057 30 D CA -0.489 53.751 54.000 0.400 0.000 0.848 30 D CB 1.535 42.538 40.800 0.338 0.000 1.388 30 D HN 0.365 nan 8.370 nan 0.000 0.475 31 E N 2.456 122.967 120.200 0.518 0.000 2.257 31 E HA 0.073 4.423 4.350 0.000 0.000 0.278 31 E C 0.513 177.256 176.600 0.238 0.000 1.049 31 E CA -0.255 56.290 56.400 0.241 0.000 0.876 31 E CB 0.824 30.575 29.700 0.084 0.000 1.035 31 E HN 0.415 nan 8.360 nan 0.000 0.419 32 L N 5.080 126.369 121.223 0.110 0.000 2.127 32 L HA 0.098 4.438 4.340 0.000 0.000 0.203 32 L C 0.247 177.152 176.870 0.059 0.000 1.080 32 L CA 0.699 55.653 54.840 0.190 0.000 0.768 32 L CB -0.086 42.005 42.059 0.054 0.000 0.924 32 L HN 0.610 nan 8.230 nan 0.000 0.444 33 F N -2.984 116.876 119.950 -0.150 0.000 2.878 33 F HA 0.455 4.982 4.527 0.000 0.000 0.322 33 F C -1.228 174.504 175.800 -0.114 0.000 1.154 33 F CA -2.137 55.677 58.000 -0.310 0.000 0.896 33 F CB 0.470 38.810 39.000 -1.100 0.000 1.313 33 F HN -0.062 nan 8.300 nan 0.000 0.451 34 Y N -0.587 119.827 120.300 0.189 0.000 2.638 34 Y HA 0.888 5.438 4.550 0.000 0.000 0.339 34 Y C -2.012 174.075 175.900 0.310 0.000 1.084 34 Y CA -2.029 56.188 58.100 0.193 0.000 1.068 34 Y CB 1.443 39.946 38.460 0.071 0.000 1.294 34 Y HN 0.587 nan 8.280 nan 0.000 0.480 35 V N 2.354 122.506 119.914 0.397 0.000 2.384 35 V HA 0.186 4.306 4.120 0.000 0.000 0.287 35 V C -0.646 175.613 176.094 0.275 0.000 1.020 35 V CA -0.777 61.671 62.300 0.246 0.000 0.850 35 V CB 1.293 33.328 31.823 0.354 0.000 0.987 35 V HN 0.848 nan 8.190 nan 0.000 0.436 36 D N 4.684 125.165 120.400 0.135 0.000 2.338 36 D HA 0.072 4.712 4.640 0.000 0.000 0.255 36 D C 0.920 177.312 176.300 0.153 0.000 1.237 36 D CA -0.397 53.730 54.000 0.211 0.000 0.883 36 D CB 1.442 42.328 40.800 0.144 0.000 1.087 36 D HN 0.246 nan 8.370 nan 0.000 0.485 37 L N 3.665 124.990 121.223 0.171 0.000 2.191 37 L HA -0.130 4.210 4.340 0.000 0.000 0.212 37 L C 1.611 178.536 176.870 0.092 0.000 1.103 37 L CA 1.292 56.209 54.840 0.128 0.000 0.769 37 L CB -0.791 41.354 42.059 0.144 0.000 0.908 37 L HN 0.446 nan 8.230 nan 0.000 0.438 38 D N 0.071 120.526 120.400 0.091 0.000 2.232 38 D HA -0.074 4.566 4.640 0.000 0.000 0.220 38 D C 1.956 178.290 176.300 0.056 0.000 0.982 38 D CA 0.718 54.759 54.000 0.068 0.000 0.892 38 D CB -0.033 40.808 40.800 0.068 0.000 1.040 38 D HN 0.253 nan 8.370 nan 0.000 0.463 39 K N 0.854 121.291 120.400 0.062 0.000 2.442 39 K HA -0.029 4.291 4.320 0.000 0.000 0.198 39 K C 0.046 176.664 176.600 0.030 0.000 1.042 39 K CA 0.232 56.546 56.287 0.045 0.000 0.958 39 K CB -0.010 32.520 32.500 0.051 0.000 0.766 39 K HN 0.087 nan 8.250 nan 0.000 0.474 40 K N 1.831 122.252 120.400 0.036 0.000 3.278 40 K HA -0.228 4.092 4.320 0.000 0.000 0.270 40 K C -0.530 176.068 176.600 -0.004 0.000 0.955 40 K CA 1.011 57.308 56.287 0.017 0.000 0.723 40 K CB -1.571 30.932 32.500 0.005 0.000 1.382 40 K HN 0.561 nan 8.250 nan 0.000 0.461 41 E N -1.296 118.903 120.200 -0.002 0.000 2.446 41 E HA 0.444 4.794 4.350 0.000 0.000 0.276 41 E C -1.070 175.500 176.600 -0.050 0.000 0.969 41 E CA -1.149 55.236 56.400 -0.025 0.000 0.800 41 E CB 1.752 31.442 29.700 -0.016 0.000 1.341 41 E HN -0.025 nan 8.360 nan 0.000 0.460 42 T N 1.097 115.612 114.554 -0.065 0.000 2.749 42 T HA 0.356 4.707 4.350 0.000 0.000 0.287 42 T C -0.484 174.131 174.700 -0.141 0.000 0.970 42 T CA -0.546 61.472 62.100 -0.138 0.000 0.980 42 T CB 0.935 69.691 68.868 -0.186 0.000 0.924 42 T HN 0.309 nan 8.240 nan 0.000 0.456 43 V N 4.210 123.921 119.914 -0.337 0.000 2.311 43 V HA 0.303 4.423 4.120 0.000 0.000 0.275 43 V C -0.624 175.417 176.094 -0.088 0.000 1.022 43 V CA -1.186 60.959 62.300 -0.257 0.000 0.830 43 V CB 0.198 31.641 31.823 -0.634 0.000 1.012 43 V HN 0.824 nan 8.190 nan 0.000 0.452 44 W N 4.443 125.778 121.300 0.058 0.000 2.287 44 W HA 0.397 5.057 4.660 0.000 0.000 0.313 44 W C 1.375 177.997 176.519 0.172 0.000 1.267 44 W CA -0.514 56.953 57.345 0.204 0.000 1.201 44 W CB 0.974 30.541 29.460 0.178 0.000 1.196 44 W HN 0.600 nan 8.180 nan 0.000 0.536 45 M N 2.531 122.366 119.600 0.390 0.000 2.065 45 M HA -0.105 4.375 4.480 0.000 0.000 0.259 45 M C 0.386 176.766 176.300 0.133 0.000 1.069 45 M CA 1.813 57.277 55.300 0.273 0.000 1.110 45 M CB -0.168 32.599 32.600 0.278 0.000 1.328 45 M HN 0.200 nan 8.290 nan 0.000 0.405 46 L N 1.534 122.795 121.223 0.063 0.000 2.288 46 L HA 0.280 4.620 4.340 0.000 0.000 0.283 46 L C -1.624 175.210 176.870 -0.061 0.000 1.072 46 L CA -1.766 52.943 54.840 -0.219 0.000 0.862 46 L CB 0.573 42.090 42.059 -0.904 0.000 1.245 46 L HN 0.132 nan 8.230 nan 0.000 0.432 47 P HA -0.261 nan 4.420 nan 0.000 0.217 47 P C 0.852 178.126 177.300 -0.043 0.000 1.148 47 P CA 1.378 64.488 63.100 0.017 0.000 0.834 47 P CB 0.196 31.889 31.700 -0.011 0.000 0.783 48 E N -1.240 118.918 120.200 -0.070 0.000 2.333 48 E HA -0.159 4.191 4.350 0.000 0.000 0.198 48 E C 1.625 178.272 176.600 0.079 0.000 1.007 48 E CA 0.802 57.186 56.400 -0.027 0.000 0.845 48 E CB -0.851 28.835 29.700 -0.022 0.000 0.766 48 E HN 0.180 nan 8.360 nan 0.000 0.507 49 F N 1.924 121.794 119.950 -0.133 0.000 2.234 49 F HA 0.175 4.702 4.527 0.000 0.000 0.296 49 F C 2.626 177.930 175.800 -0.826 0.000 1.089 49 F CA 0.873 58.711 58.000 -0.270 0.000 1.343 49 F CB -1.087 37.959 39.000 0.075 0.000 1.040 49 F HN 0.144 nan 8.300 nan 0.000 0.498 50 G N -0.511 107.815 108.800 -0.790 0.000 2.498 50 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 50 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 50 G C 1.520 176.052 174.900 -0.614 0.000 1.119 50 G CA 0.308 44.637 45.100 -1.284 0.000 0.766 50 G HN 0.256 nan 8.290 nan 0.000 0.552 51 Q N 0.050 119.635 119.800 -0.358 0.000 2.083 51 Q HA 0.060 4.400 4.340 0.000 0.000 0.198 51 Q C 2.675 178.544 176.000 -0.217 0.000 0.969 51 Q CA 0.770 56.442 55.803 -0.218 0.000 0.838 51 Q CB -0.364 28.298 28.738 -0.127 0.000 0.900 51 Q HN 0.541 nan 8.270 nan 0.000 0.436 52 L N -0.236 120.846 121.223 -0.236 0.000 2.102 52 L HA 0.146 4.486 4.340 0.000 0.000 0.202 52 L C 1.195 177.920 176.870 -0.242 0.000 1.076 52 L CA 0.733 55.453 54.840 -0.200 0.000 0.761 52 L CB -0.270 41.690 42.059 -0.165 0.000 0.921 52 L HN -0.046 nan 8.230 nan 0.000 0.444 53 A N -0.438 122.146 122.820 -0.393 0.000 2.330 53 A HA 0.737 5.057 4.320 0.000 0.000 0.329 53 A C -0.246 177.125 177.584 -0.355 0.000 1.135 53 A CA -0.156 51.703 52.037 -0.298 0.000 0.817 53 A CB 1.275 20.178 19.000 -0.161 0.000 1.269 53 A HN 0.205 nan 8.150 nan 0.000 0.469 54 S N -0.452 115.252 115.700 0.007 0.000 2.651 54 S HA 0.852 5.322 4.470 0.000 0.000 0.279 54 S C -1.166 173.592 174.600 0.263 0.000 1.148 54 S CA -0.563 57.724 58.200 0.145 0.000 0.837 54 S CB 1.557 64.753 63.200 -0.007 0.000 1.138 54 S HN 1.708 nan 8.310 nan 0.000 0.478 55 F N 1.414 121.329 119.950 -0.058 0.000 2.722 55 F HA 0.372 4.899 4.527 0.000 0.000 0.336 55 F C -1.276 174.412 175.800 -0.187 0.000 1.216 55 F CA -0.637 57.233 58.000 -0.217 0.000 1.065 55 F CB 1.407 40.028 39.000 -0.632 0.000 1.325 55 F HN 0.782 nan 8.300 nan 0.000 0.524 56 D N 8.052 127.961 120.400 -0.818 0.000 2.401 56 D HA 0.189 4.829 4.640 0.000 0.000 0.254 56 D C -1.784 174.015 176.300 -0.835 0.000 1.192 56 D CA -1.682 51.936 54.000 -0.638 0.000 0.885 56 D CB 1.915 42.453 40.800 -0.436 0.000 1.147 56 D HN 0.320 nan 8.370 nan 0.000 0.478 57 P HA -0.192 nan 4.420 nan 0.000 0.217 57 P C 1.171 178.336 177.300 -0.226 0.000 1.148 57 P CA 1.117 64.078 63.100 -0.232 0.000 0.834 57 P CB 0.299 31.927 31.700 -0.121 0.000 0.783 58 Q N -0.371 119.283 119.800 -0.244 0.000 2.152 58 Q HA -0.137 4.204 4.340 0.000 0.000 0.206 58 Q C 2.222 178.110 176.000 -0.186 0.000 0.985 58 Q CA 2.196 57.893 55.803 -0.178 0.000 0.863 58 Q CB -1.529 27.114 28.738 -0.158 0.000 0.904 58 Q HN 0.236 nan 8.270 nan 0.000 0.422 59 G N -0.922 107.706 108.800 -0.287 0.000 2.476 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 59 G C 1.372 176.192 174.900 -0.133 0.000 1.164 59 G CA 0.836 45.859 45.100 -0.129 0.000 0.768 59 G HN 0.547 nan 8.290 nan 0.000 0.560 60 G N 0.645 109.264 108.800 -0.300 0.000 2.402 60 G HA2 -0.090 3.871 3.960 0.000 0.000 0.216 60 G HA3 -0.090 3.871 3.960 0.000 0.000 0.216 60 G C 1.845 176.512 174.900 -0.388 0.000 1.162 60 G CA 0.708 45.234 45.100 -0.956 0.000 0.777 60 G HN 0.417 nan 8.290 nan 0.000 0.539 61 L N -0.029 121.089 121.223 -0.175 0.000 2.012 61 L HA -0.191 4.149 4.340 0.000 0.000 0.210 61 L C 3.207 180.043 176.870 -0.056 0.000 1.073 61 L CA 1.509 56.307 54.840 -0.070 0.000 0.748 61 L CB -0.502 41.529 42.059 -0.047 0.000 0.891 61 L HN 0.285 nan 8.230 nan 0.000 0.431 62 Q N -0.490 119.269 119.800 -0.068 0.000 2.084 62 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 62 Q C 1.944 177.937 176.000 -0.011 0.000 0.978 62 Q CA 1.818 57.599 55.803 -0.035 0.000 0.844 62 Q CB -0.245 28.475 28.738 -0.030 0.000 0.898 62 Q HN 0.425 nan 8.270 nan 0.000 0.426 63 N N 0.201 118.897 118.700 -0.008 0.000 2.331 63 N HA -0.084 4.656 4.740 0.000 0.000 0.180 63 N C 1.399 176.963 175.510 0.089 0.000 1.019 63 N CA 0.605 53.701 53.050 0.077 0.000 0.881 63 N CB 0.128 38.739 38.487 0.206 0.000 0.972 63 N HN 0.138 nan 8.380 nan 0.000 0.435 64 I N 0.287 120.889 120.570 0.054 0.000 2.546 64 I HA -0.049 4.121 4.170 0.000 0.000 0.255 64 I C 2.024 178.117 176.117 -0.039 0.000 1.163 64 I CA 0.583 61.926 61.300 0.072 0.000 1.457 64 I CB -1.300 36.775 38.000 0.125 0.000 1.092 64 I HN 0.121 nan 8.210 nan 0.000 0.434 65 A N 0.584 123.387 122.820 -0.028 0.000 1.902 65 A HA -0.130 4.190 4.320 0.000 0.000 0.217 65 A C 2.524 180.080 177.584 -0.047 0.000 1.181 65 A CA 1.546 53.554 52.037 -0.048 0.000 0.623 65 A CB -0.800 18.183 19.000 -0.027 0.000 0.818 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 V N -0.484 119.418 119.914 -0.020 0.000 2.244 66 V HA -0.224 3.896 4.120 0.000 0.000 0.244 66 V C 2.584 178.687 176.094 0.015 0.000 1.042 66 V CA 2.000 64.301 62.300 0.002 0.000 1.006 66 V CB -0.789 31.044 31.823 0.017 0.000 0.641 66 V HN 0.357 nan 8.190 nan 0.000 0.446 67 V N 0.134 120.043 119.914 -0.008 0.000 2.392 67 V HA -0.341 3.779 4.120 0.000 0.000 0.249 67 V C 2.458 178.453 176.094 -0.165 0.000 1.059 67 V CA 2.464 64.748 62.300 -0.026 0.000 1.051 67 V CB -0.740 31.102 31.823 0.031 0.000 0.658 67 V HN 0.586 nan 8.190 nan 0.000 0.455 68 K N -0.428 119.736 120.400 -0.394 0.000 2.063 68 K HA -0.293 4.027 4.320 0.000 0.000 0.208 68 K C 2.207 178.662 176.600 -0.240 0.000 1.048 68 K CA 2.299 58.165 56.287 -0.700 0.000 0.928 68 K CB -0.286 31.779 32.500 -0.724 0.000 0.713 68 K HN 0.670 nan 8.250 nan 0.000 0.442 69 H N 0.566 119.529 119.070 -0.178 0.000 2.321 69 H HA -0.040 4.516 4.556 0.000 0.000 0.300 69 H C 1.708 177.004 175.328 -0.054 0.000 1.087 69 H CA 2.258 58.254 56.048 -0.086 0.000 1.319 69 H CB 0.007 29.733 29.762 -0.061 0.000 1.379 69 H HN 0.309 nan 8.280 nan 0.000 0.501 70 N N 0.193 118.924 118.700 0.052 0.000 2.223 70 N HA -0.130 4.611 4.740 0.000 0.000 0.185 70 N C 1.882 177.376 175.510 -0.027 0.000 1.016 70 N CA 0.987 54.051 53.050 0.023 0.000 0.863 70 N CB -0.391 38.126 38.487 0.051 0.000 0.983 70 N HN 0.346 nan 8.380 nan 0.000 0.429 71 L N 0.651 121.859 121.223 -0.025 0.000 2.056 71 L HA 0.061 4.401 4.340 0.000 0.000 0.207 71 L C 2.029 178.886 176.870 -0.023 0.000 1.078 71 L CA 1.701 56.550 54.840 0.015 0.000 0.749 71 L CB -1.106 41.009 42.059 0.093 0.000 0.901 71 L HN 0.155 nan 8.230 nan 0.000 0.433 72 G N -0.789 107.960 108.800 -0.084 0.000 2.514 72 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 72 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 72 G C 1.520 176.346 174.900 -0.123 0.000 1.198 72 G CA 1.347 46.379 45.100 -0.114 0.000 0.780 72 G HN 0.323 nan 8.290 nan 0.000 0.565 73 V N 0.966 120.771 119.914 -0.183 0.000 2.233 73 V HA -0.131 3.989 4.120 0.000 0.000 0.247 73 V C 2.844 178.907 176.094 -0.051 0.000 1.050 73 V CA 1.332 63.561 62.300 -0.118 0.000 1.010 73 V CB -0.511 31.252 31.823 -0.101 0.000 0.637 73 V HN 0.231 nan 8.190 nan 0.000 0.444 74 L N -0.087 121.117 121.223 -0.031 0.000 2.187 74 L HA -0.172 4.168 4.340 0.000 0.000 0.213 74 L C 2.528 179.396 176.870 -0.003 0.000 1.100 74 L CA 2.235 57.070 54.840 -0.008 0.000 0.765 74 L CB -1.713 40.349 42.059 0.005 0.000 0.904 74 L HN 0.456 nan 8.230 nan 0.000 0.437 75 T N -0.218 114.332 114.554 -0.006 0.000 2.674 75 T HA -0.193 4.157 4.350 0.000 0.000 0.265 75 T C 1.941 176.637 174.700 -0.006 0.000 1.039 75 T CA 1.416 63.516 62.100 0.001 0.000 1.150 75 T CB 0.045 68.914 68.868 0.002 0.000 0.864 75 T HN 0.326 nan 8.240 nan 0.000 0.427 76 K N 0.720 121.110 120.400 -0.017 0.000 2.057 76 K HA 0.029 4.349 4.320 0.000 0.000 0.206 76 K C 2.387 178.980 176.600 -0.011 0.000 1.050 76 K CA 0.749 57.027 56.287 -0.016 0.000 0.935 76 K CB -0.123 32.363 32.500 -0.024 0.000 0.715 76 K HN 0.107 nan 8.250 nan 0.000 0.439 77 R N 1.289 121.782 120.500 -0.011 0.000 2.341 77 R HA -0.070 4.270 4.340 0.000 0.000 0.213 77 R C 0.861 177.160 176.300 -0.002 0.000 1.082 77 R CA 1.477 57.574 56.100 -0.006 0.000 1.017 77 R CB 0.090 30.387 30.300 -0.005 0.000 0.860 77 R HN 0.203 nan 8.270 nan 0.000 0.473 78 S N -1.713 113.987 115.700 -0.001 0.000 2.855 78 S HA 0.154 4.624 4.470 0.000 0.000 0.249 78 S C -0.231 174.370 174.600 0.002 0.000 1.033 78 S CA -0.540 57.662 58.200 0.002 0.000 1.038 78 S CB -0.181 63.023 63.200 0.007 0.000 0.960 78 S HN 0.454 nan 8.310 nan 0.000 0.548 79 N N 1.857 120.556 118.700 -0.001 0.000 2.740 79 N HA -0.165 4.575 4.740 0.000 0.000 0.248 79 N C -0.989 174.519 175.510 -0.002 0.000 1.062 79 N CA 0.480 53.528 53.050 -0.003 0.000 0.704 79 N CB -1.578 36.907 38.487 -0.002 0.000 0.968 79 N HN 0.529 nan 8.380 nan 0.000 0.547 80 S N -0.592 115.107 115.700 -0.001 0.000 3.386 80 S HA -0.171 4.299 4.470 0.000 0.000 0.403 80 S C 0.133 174.735 174.600 0.002 0.000 0.893 80 S CA 1.007 59.206 58.200 -0.001 0.000 1.336 80 S CB -0.623 62.572 63.200 -0.007 0.000 0.925 80 S HN 0.405 nan 8.310 nan 0.000 0.589 81 T N 4.698 119.259 114.554 0.011 0.000 2.771 81 T HA 0.482 4.832 4.350 0.000 0.000 0.291 81 T C -0.992 173.725 174.700 0.027 0.000 0.954 81 T CA -0.954 61.156 62.100 0.017 0.000 1.045 81 T CB 0.802 69.683 68.868 0.021 0.000 0.917 81 T HN 0.390 nan 8.240 nan 0.000 0.484 82 P HA 0.473 nan 4.420 nan 0.000 0.274 82 P C -0.927 176.418 177.300 0.074 0.000 1.231 82 P CA -0.643 62.475 63.100 0.029 0.000 0.790 82 P CB 0.692 32.393 31.700 0.002 0.000 0.951 83 A N 1.927 124.816 122.820 0.115 0.000 2.354 83 A HA 0.429 4.749 4.320 0.000 0.000 0.269 83 A C 0.341 178.058 177.584 0.221 0.000 1.109 83 A CA -0.327 51.854 52.037 0.240 0.000 0.800 83 A CB -0.194 19.033 19.000 0.378 0.000 1.045 83 A HN 0.539 nan 8.150 nan 0.000 0.489 84 T N 3.969 118.669 114.554 0.242 0.000 2.723 84 T HA 0.147 4.497 4.350 0.000 0.000 0.297 84 T C 0.371 175.238 174.700 0.279 0.000 0.925 84 T CA -0.379 61.833 62.100 0.187 0.000 1.030 84 T CB -0.314 68.623 68.868 0.114 0.000 0.905 84 T HN 0.648 nan 8.240 nan 0.000 0.502 85 N N 3.573 122.408 118.700 0.225 0.000 2.374 85 N HA 0.091 4.832 4.740 0.000 0.000 0.241 85 N C 0.429 176.092 175.510 0.255 0.000 1.262 85 N CA 0.122 53.328 53.050 0.259 0.000 0.880 85 N CB 0.675 39.267 38.487 0.174 0.000 1.105 85 N HN 0.564 nan 8.380 nan 0.000 0.438 86 E N -0.140 120.250 120.200 0.316 0.000 2.390 86 E HA 0.633 4.983 4.350 0.000 0.000 0.249 86 E C -0.798 175.929 176.600 0.210 0.000 0.981 86 E CA -0.957 55.582 56.400 0.232 0.000 0.860 86 E CB 1.141 30.978 29.700 0.228 0.000 1.278 86 E HN 0.539 nan 8.360 nan 0.000 0.416 87 A N 2.199 125.093 122.820 0.124 0.000 2.536 87 A HA 0.435 4.755 4.320 0.000 0.000 0.329 87 A C -2.375 175.222 177.584 0.022 0.000 1.321 87 A CA -1.468 50.622 52.037 0.087 0.000 0.804 87 A CB 0.250 19.288 19.000 0.062 0.000 1.126 87 A HN 0.190 nan 8.150 nan 0.000 0.480 88 P HA 0.084 nan 4.420 nan 0.000 0.268 88 P C -0.700 176.549 177.300 -0.086 0.000 1.204 88 P CA 0.384 63.414 63.100 -0.117 0.000 0.768 88 P CB 0.798 32.341 31.700 -0.262 0.000 0.842 89 Q N 1.092 120.839 119.800 -0.088 0.000 2.235 89 Q HA 0.674 5.014 4.340 0.000 0.000 0.256 89 Q C -0.400 175.539 176.000 -0.102 0.000 0.951 89 Q CA -0.853 54.912 55.803 -0.064 0.000 0.890 89 Q CB 2.116 30.838 28.738 -0.028 0.000 1.279 89 Q HN 0.537 nan 8.270 nan 0.000 0.444 90 A N 1.279 124.061 122.820 -0.063 0.000 2.356 90 A HA 0.863 5.183 4.320 0.000 0.000 0.323 90 A C -0.867 176.737 177.584 0.034 0.000 1.119 90 A CA -0.504 51.493 52.037 -0.067 0.000 0.790 90 A CB 1.742 20.679 19.000 -0.105 0.000 1.273 90 A HN 0.613 nan 8.150 nan 0.000 0.452 91 T N 0.753 115.366 114.554 0.099 0.000 3.071 91 T HA 0.505 4.855 4.350 0.000 0.000 0.311 91 T C -1.025 173.832 174.700 0.262 0.000 1.042 91 T CA -0.365 61.863 62.100 0.213 0.000 1.028 91 T CB 1.242 70.292 68.868 0.302 0.000 1.068 91 T HN 0.583 nan 8.240 nan 0.000 0.451 92 V N 4.646 124.700 119.914 0.234 0.000 2.513 92 V HA 0.927 5.047 4.120 0.000 0.000 0.299 92 V C -0.742 175.457 176.094 0.176 0.000 1.035 92 V CA -0.800 61.563 62.300 0.105 0.000 0.889 92 V CB 0.981 32.841 31.823 0.063 0.000 0.988 92 V HN 0.919 nan 8.190 nan 0.000 0.440 93 F N 3.336 123.152 119.950 -0.224 0.000 2.744 93 F HA 0.789 5.316 4.527 0.000 0.000 0.311 93 F C -3.249 172.368 175.800 -0.304 0.000 1.144 93 F CA -2.430 55.446 58.000 -0.207 0.000 0.938 93 F CB 1.440 40.419 39.000 -0.036 0.000 1.292 93 F HN 0.317 nan 8.300 nan 0.000 0.444 94 P HA 0.197 nan 4.420 nan 0.000 0.284 94 P C -0.314 177.002 177.300 0.026 0.000 1.253 94 P CA -0.373 62.640 63.100 -0.146 0.000 0.800 94 P CB 2.492 34.225 31.700 0.056 0.000 0.961 95 K N 1.821 122.209 120.400 -0.020 0.000 2.148 95 K HA -0.025 4.295 4.320 0.000 0.000 0.204 95 K C 0.601 177.256 176.600 0.092 0.000 1.050 95 K CA 1.056 57.381 56.287 0.064 0.000 0.942 95 K CB 0.113 32.644 32.500 0.050 0.000 0.724 95 K HN 0.665 nan 8.250 nan 0.000 0.446 96 S N -0.189 115.557 115.700 0.077 0.000 2.638 96 S HA 0.432 4.902 4.470 0.000 0.000 0.274 96 S C -2.964 171.687 174.600 0.084 0.000 1.157 96 S CA -1.672 56.571 58.200 0.071 0.000 0.826 96 S CB 1.735 64.960 63.200 0.041 0.000 1.139 96 S HN -0.027 nan 8.310 nan 0.000 0.474 97 P HA 0.052 nan 4.420 nan 0.000 0.260 97 P C -0.385 176.965 177.300 0.084 0.000 1.172 97 P CA 0.007 63.159 63.100 0.086 0.000 0.760 97 P CB 0.051 31.787 31.700 0.060 0.000 0.773 98 V N 5.455 125.447 119.914 0.130 0.000 2.446 98 V HA -0.014 4.106 4.120 0.000 0.000 0.276 98 V C 0.690 176.825 176.094 0.069 0.000 1.030 98 V CA 0.404 62.784 62.300 0.133 0.000 1.033 98 V CB -0.178 31.802 31.823 0.261 0.000 0.993 98 V HN 0.351 nan 8.190 nan 0.000 0.477 99 L N 6.639 127.871 121.223 0.016 0.000 2.345 99 L HA 0.495 4.835 4.340 0.000 0.000 0.274 99 L C -0.214 176.638 176.870 -0.029 0.000 0.999 99 L CA -0.497 54.342 54.840 -0.002 0.000 0.849 99 L CB 1.399 43.452 42.059 -0.011 0.000 1.220 99 L HN 0.432 nan 8.230 nan 0.000 0.422 100 L N 3.567 124.783 121.223 -0.012 0.000 2.573 100 L HA 0.226 4.567 4.340 0.000 0.000 0.290 100 L C 1.344 178.190 176.870 -0.039 0.000 1.247 100 L CA 1.082 55.909 54.840 -0.021 0.000 0.876 100 L CB -0.242 41.816 42.059 -0.001 0.000 1.123 100 L HN 0.868 nan 8.230 nan 0.000 0.505 101 G N 1.714 110.482 108.800 -0.053 0.000 2.374 101 G HA2 -0.036 3.924 3.960 0.000 0.000 0.289 101 G HA3 -0.036 3.924 3.960 0.000 0.000 0.289 101 G C -0.291 174.569 174.900 -0.066 0.000 1.004 101 G CA 0.483 45.551 45.100 -0.052 0.000 1.292 101 G HN 0.851 nan 8.290 nan 0.000 0.502 102 Q N 0.065 119.802 119.800 -0.105 0.000 2.593 102 Q HA 0.467 4.807 4.340 0.000 0.000 0.242 102 Q C -3.011 172.889 176.000 -0.167 0.000 0.944 102 Q CA -1.118 54.622 55.803 -0.105 0.000 1.041 102 Q CB 1.556 30.247 28.738 -0.080 0.000 1.588 102 Q HN 0.146 nan 8.270 nan 0.000 0.464 103 P HA 0.227 nan 4.420 nan 0.000 0.263 103 P C -0.921 176.282 177.300 -0.162 0.000 1.195 103 P CA 0.208 63.216 63.100 -0.153 0.000 0.762 103 P CB 0.539 32.185 31.700 -0.089 0.000 0.799 104 N N 1.234 119.799 118.700 -0.226 0.000 2.853 104 N HA 0.458 5.198 4.740 0.000 0.000 0.258 104 N C -1.453 174.097 175.510 0.067 0.000 1.444 104 N CA -0.418 52.559 53.050 -0.122 0.000 0.837 104 N CB 1.847 40.208 38.487 -0.211 0.000 1.489 104 N HN 0.067 nan 8.380 nan 0.000 0.529 105 T N 1.101 115.727 114.554 0.121 0.000 2.812 105 T HA 0.420 4.770 4.350 0.000 0.000 0.282 105 T C -0.526 174.097 174.700 -0.129 0.000 0.990 105 T CA -0.457 61.676 62.100 0.056 0.000 0.960 105 T CB 1.442 70.328 68.868 0.030 0.000 0.948 105 T HN 0.277 nan 8.240 nan 0.000 0.438 106 L N 4.107 124.992 121.223 -0.564 0.000 2.292 106 L HA 0.608 4.948 4.340 0.000 0.000 0.284 106 L C -0.849 175.621 176.870 -0.667 0.000 1.065 106 L CA -0.626 53.635 54.840 -0.965 0.000 0.806 106 L CB 0.356 41.338 42.059 -1.795 0.000 1.175 106 L HN 0.620 nan 8.230 nan 0.000 0.431 107 I N 4.404 124.585 120.570 -0.648 0.000 2.404 107 I HA 0.301 4.471 4.170 0.000 0.000 0.293 107 I C -0.744 175.117 176.117 -0.426 0.000 0.992 107 I CA -0.489 60.447 61.300 -0.605 0.000 1.149 107 I CB 1.703 39.105 38.000 -0.997 0.000 1.315 107 I HN 0.532 nan 8.210 nan 0.000 0.446 108 c N 7.410 125.916 118.600 -0.158 0.000 2.301 108 c HA 0.510 5.080 4.570 0.000 0.000 0.323 108 c C -0.494 173.527 174.090 -0.116 0.000 1.265 108 c CA -0.628 55.591 56.329 -0.182 0.000 1.503 108 c CB -0.215 41.977 42.510 -0.529 0.000 2.195 108 c HN 0.639 nan 8.230 nan 0.000 0.477 109 F N 7.156 127.046 119.950 -0.100 0.000 2.385 109 F HA 0.666 5.193 4.527 0.000 0.000 0.360 109 F C -0.512 175.258 175.800 -0.050 0.000 1.122 109 F CA -0.579 57.399 58.000 -0.037 0.000 1.090 109 F CB 1.140 40.206 39.000 0.109 0.000 1.150 109 F HN 0.389 nan 8.300 nan 0.000 0.472 110 V N 6.010 125.521 119.914 -0.671 0.000 2.370 110 V HA 0.352 4.472 4.120 0.000 0.000 0.283 110 V C -0.444 175.250 176.094 -0.665 0.000 1.023 110 V CA -0.634 61.341 62.300 -0.542 0.000 0.857 110 V CB 1.148 32.774 31.823 -0.328 0.000 0.985 110 V HN 0.665 nan 8.190 nan 0.000 0.443 111 D N 3.171 123.255 120.400 -0.528 0.000 2.392 111 D HA 0.340 4.980 4.640 0.000 0.000 0.246 111 D C 0.373 176.604 176.300 -0.115 0.000 1.013 111 D CA -0.509 53.295 54.000 -0.327 0.000 0.993 111 D CB 1.352 42.003 40.800 -0.249 0.000 1.219 111 D HN 0.633 nan 8.370 nan 0.000 0.538 112 N N 0.420 119.114 118.700 -0.010 0.000 2.727 112 N HA -0.190 4.550 4.740 0.000 0.000 0.251 112 N C -1.295 174.236 175.510 0.034 0.000 1.040 112 N CA 0.405 53.472 53.050 0.028 0.000 0.712 112 N CB -1.464 37.026 38.487 0.005 0.000 0.912 112 N HN 0.356 nan 8.380 nan 0.000 0.545 113 I N 0.600 121.223 120.570 0.087 0.000 2.331 113 I HA 0.526 4.696 4.170 0.000 0.000 0.292 113 I C -0.227 176.060 176.117 0.283 0.000 0.998 113 I CA -0.664 60.650 61.300 0.023 0.000 1.267 113 I CB 0.778 38.802 38.000 0.040 0.000 1.386 113 I HN 0.192 nan 8.210 nan 0.000 0.476 114 F N 8.976 128.981 119.950 0.092 0.000 2.688 114 F HA 0.358 4.885 4.527 0.000 0.000 0.332 114 F C -2.673 173.321 175.800 0.324 0.000 1.131 114 F CA -1.203 56.929 58.000 0.220 0.000 1.113 114 F CB 1.767 40.893 39.000 0.211 0.000 1.359 114 F HN 0.225 nan 8.300 nan 0.000 0.551 115 P HA 0.213 nan 4.420 nan 0.000 0.274 115 P C -2.738 174.237 177.300 -0.543 0.000 1.260 115 P CA -1.279 61.258 63.100 -0.938 0.000 0.793 115 P CB 0.304 31.656 31.700 -0.580 0.000 1.048 116 P HA 0.141 nan 4.420 nan 0.000 0.225 116 P C -0.800 175.823 177.300 -1.128 0.000 1.813 116 P CA 0.034 62.216 63.100 -1.530 0.000 1.013 116 P CB -0.168 30.129 31.700 -2.338 0.000 1.961 117 V N 4.847 124.419 119.914 -0.569 0.000 2.555 117 V HA 0.414 4.534 4.120 0.000 0.000 0.283 117 V C -0.138 175.768 176.094 -0.313 0.000 1.020 117 V CA -0.448 61.614 62.300 -0.397 0.000 0.883 117 V CB 2.131 33.588 31.823 -0.609 0.000 1.030 117 V HN 0.323 nan 8.190 nan 0.000 0.448 118 I N 3.541 124.071 120.570 -0.066 0.000 3.195 118 I HA 0.634 4.804 4.170 0.000 0.000 0.313 118 I C -1.525 174.522 176.117 -0.117 0.000 1.237 118 I CA -0.673 60.580 61.300 -0.078 0.000 0.963 118 I CB 3.008 40.998 38.000 -0.016 0.000 1.278 118 I HN 0.478 nan 8.210 nan 0.000 0.460 119 N N 5.434 124.053 118.700 -0.135 0.000 2.448 119 N HA 0.537 5.277 4.740 0.000 0.000 0.279 119 N C -1.423 173.990 175.510 -0.161 0.000 1.025 119 N CA -0.193 52.777 53.050 -0.134 0.000 0.898 119 N CB 2.157 40.579 38.487 -0.109 0.000 1.303 119 N HN 0.383 nan 8.380 nan 0.000 0.495 120 I N 1.749 122.201 120.570 -0.196 0.000 2.382 120 I HA 0.298 4.468 4.170 0.000 0.000 0.285 120 I C 0.116 176.066 176.117 -0.278 0.000 1.007 120 I CA -0.527 60.606 61.300 -0.279 0.000 1.142 120 I CB 1.539 39.333 38.000 -0.343 0.000 1.289 120 I HN 0.365 nan 8.210 nan 0.000 0.453 121 T N 0.406 114.791 114.554 -0.281 0.000 2.907 121 T HA 0.585 4.936 4.350 0.000 0.000 0.292 121 T C -0.953 173.613 174.700 -0.222 0.000 1.043 121 T CA -0.770 61.225 62.100 -0.174 0.000 1.003 121 T CB 1.403 70.242 68.868 -0.048 0.000 1.084 121 T HN 0.340 nan 8.240 nan 0.000 0.483 122 W N 0.791 122.080 121.300 -0.018 0.000 2.415 122 W HA 0.753 5.413 4.660 0.000 0.000 0.355 122 W C -0.592 175.956 176.519 0.048 0.000 1.161 122 W CA -1.120 56.230 57.345 0.008 0.000 1.315 122 W CB 1.104 30.561 29.460 -0.005 0.000 1.261 122 W HN 0.529 nan 8.180 nan 0.000 0.636 123 L N 2.087 123.539 121.223 0.382 0.000 2.470 123 L HA 0.464 4.804 4.340 0.000 0.000 0.268 123 L C -0.372 176.624 176.870 0.210 0.000 0.964 123 L CA -1.029 53.950 54.840 0.232 0.000 0.839 123 L CB 1.966 44.117 42.059 0.153 0.000 1.276 123 L HN 0.366 nan 8.230 nan 0.000 0.403 124 R N 4.003 124.562 120.500 0.098 0.000 2.246 124 R HA 0.320 4.660 4.340 0.000 0.000 0.332 124 R C -0.214 176.031 176.300 -0.091 0.000 0.974 124 R CA -0.252 55.774 56.100 -0.124 0.000 0.837 124 R CB 0.453 30.692 30.300 -0.101 0.000 1.145 124 R HN 0.765 nan 8.270 nan 0.000 0.467 125 N N 2.618 121.254 118.700 -0.107 0.000 2.725 125 N HA -0.200 4.540 4.740 0.000 0.000 0.249 125 N C -0.875 174.641 175.510 0.009 0.000 1.103 125 N CA 1.441 54.469 53.050 -0.037 0.000 0.707 125 N CB -1.081 37.377 38.487 -0.048 0.000 1.043 125 N HN 0.807 nan 8.380 nan 0.000 0.553 126 S N -2.488 113.234 115.700 0.037 0.000 3.561 126 S HA -0.223 4.247 4.470 0.000 0.000 0.318 126 S C 1.002 175.627 174.600 0.041 0.000 1.181 126 S CA 1.645 59.874 58.200 0.049 0.000 0.916 126 S CB -0.663 62.560 63.200 0.039 0.000 0.966 126 S HN 0.548 nan 8.310 nan 0.000 0.550 127 K N 1.466 121.890 120.400 0.040 0.000 2.355 127 K HA 0.390 4.710 4.320 0.000 0.000 0.198 127 K C 0.293 176.927 176.600 0.058 0.000 1.039 127 K CA 0.853 57.164 56.287 0.040 0.000 1.075 127 K CB 0.726 33.243 32.500 0.028 0.000 0.870 127 K HN 0.627 nan 8.250 nan 0.000 0.540 128 S N -0.329 115.420 115.700 0.083 0.000 3.030 128 S HA -0.157 4.314 4.470 0.000 0.000 0.855 128 S C -0.552 174.115 174.600 0.113 0.000 0.973 128 S CA 0.302 58.565 58.200 0.106 0.000 1.342 128 S CB -0.869 62.377 63.200 0.077 0.000 0.961 128 S HN 0.166 nan 8.310 nan 0.000 0.275 129 V N 4.636 124.644 119.914 0.156 0.000 2.769 129 V HA 0.961 5.081 4.120 0.000 0.000 0.312 129 V C 0.795 176.968 176.094 0.132 0.000 1.058 129 V CA 0.350 62.732 62.300 0.137 0.000 0.952 129 V CB 1.865 33.779 31.823 0.152 0.000 1.019 129 V HN 1.972 nan 8.190 nan 0.000 0.445 130 A N 3.251 126.129 122.820 0.098 0.000 2.653 130 A HA 0.479 4.799 4.320 0.000 0.000 0.248 130 A C -0.015 177.613 177.584 0.074 0.000 1.211 130 A CA -0.216 51.875 52.037 0.090 0.000 0.991 130 A CB 0.079 19.122 19.000 0.072 0.000 1.252 130 A HN 0.727 nan 8.150 nan 0.000 0.593 131 D N -0.327 120.109 120.400 0.061 0.000 2.198 131 D HA 0.503 5.143 4.640 0.000 0.000 0.247 131 D C 0.862 177.181 176.300 0.032 0.000 1.010 131 D CA 0.896 54.924 54.000 0.047 0.000 0.880 131 D CB 1.420 42.245 40.800 0.042 0.000 1.209 131 D HN 0.551 nan 8.370 nan 0.000 0.451 132 G N 0.498 109.318 108.800 0.034 0.000 2.338 132 G HA2 -0.160 3.800 3.960 0.000 0.000 0.296 132 G HA3 -0.160 3.800 3.960 0.000 0.000 0.296 132 G C -0.289 174.626 174.900 0.025 0.000 1.040 132 G CA 0.010 45.123 45.100 0.022 0.000 1.004 132 G HN 0.362 nan 8.290 nan 0.000 0.509 133 V N 1.002 120.966 119.914 0.083 0.000 2.376 133 V HA 0.569 4.689 4.120 0.000 0.000 0.287 133 V C -0.299 175.931 176.094 0.228 0.000 1.015 133 V CA -1.180 61.204 62.300 0.139 0.000 0.834 133 V CB 1.502 33.422 31.823 0.162 0.000 1.001 133 V HN 0.436 nan 8.190 nan 0.000 0.428 134 Y N 3.893 124.275 120.300 0.136 0.000 2.409 134 Y HA 0.712 5.262 4.550 0.000 0.000 0.339 134 Y C -0.197 175.839 175.900 0.227 0.000 1.033 134 Y CA -1.129 57.058 58.100 0.144 0.000 1.094 134 Y CB 1.773 40.290 38.460 0.094 0.000 1.210 134 Y HN 0.731 nan 8.280 nan 0.000 0.456 135 E N 3.499 123.351 120.200 -0.580 0.000 2.256 135 E HA 0.372 4.722 4.350 0.000 0.000 0.268 135 E C -1.094 175.081 176.600 -0.709 0.000 0.877 135 E CA -0.793 55.320 56.400 -0.478 0.000 0.757 135 E CB 1.521 31.055 29.700 -0.277 0.000 1.183 135 E HN 0.789 nan 8.360 nan 0.000 0.418 136 T N 0.966 115.267 114.554 -0.422 0.000 2.788 136 T HA 0.395 4.745 4.350 0.000 0.000 0.280 136 T C 0.456 174.916 174.700 -0.399 0.000 0.984 136 T CA -0.586 61.352 62.100 -0.269 0.000 0.972 136 T CB 1.274 70.247 68.868 0.174 0.000 1.039 136 T HN 0.290 nan 8.240 nan 0.000 0.530 137 S N -0.031 115.401 115.700 -0.446 0.000 2.634 137 S HA 0.459 4.929 4.470 0.000 0.000 0.261 137 S C -0.275 174.004 174.600 -0.535 0.000 1.271 137 S CA -0.619 57.255 58.200 -0.544 0.000 0.985 137 S CB -0.133 62.754 63.200 -0.522 0.000 0.968 137 S HN 0.548 nan 8.310 nan 0.000 0.568 138 F N 0.960 120.714 119.950 -0.327 0.000 2.443 138 F HA 0.368 4.896 4.527 0.000 0.000 0.353 138 F C 0.059 175.717 175.800 -0.236 0.000 1.101 138 F CA -0.102 57.775 58.000 -0.206 0.000 1.226 138 F CB 0.150 38.973 39.000 -0.295 0.000 1.140 138 F HN 0.299 nan 8.300 nan 0.000 0.557 139 F N 1.975 121.920 119.950 -0.009 0.000 2.425 139 F HA 0.512 5.039 4.527 0.000 0.000 0.331 139 F C 0.083 175.869 175.800 -0.024 0.000 1.085 139 F CA -1.148 56.753 58.000 -0.165 0.000 1.028 139 F CB 1.172 39.776 39.000 -0.659 0.000 1.177 139 F HN 0.242 nan 8.300 nan 0.000 0.487 140 V N 0.782 120.799 119.914 0.172 0.000 2.881 140 V HA 0.470 4.590 4.120 0.000 0.000 0.303 140 V C -0.342 175.774 176.094 0.036 0.000 1.070 140 V CA -0.699 61.615 62.300 0.024 0.000 1.074 140 V CB 0.971 32.796 31.823 0.002 0.000 1.012 140 V HN 0.722 nan 8.190 nan 0.000 0.482 141 N N 1.934 120.590 118.700 -0.074 0.000 2.381 141 N HA 0.399 5.139 4.740 0.000 0.000 0.294 141 N C 1.019 176.433 175.510 -0.159 0.000 1.216 141 N CA -0.626 52.407 53.050 -0.028 0.000 0.803 141 N CB 2.335 40.817 38.487 -0.008 0.000 1.372 141 N HN 0.780 nan 8.380 nan 0.000 0.500 142 R N 0.013 120.405 120.500 -0.179 0.000 2.152 142 R HA -0.068 4.272 4.340 0.000 0.000 0.232 142 R C 0.097 176.003 176.300 -0.657 0.000 1.117 142 R CA 1.385 57.291 56.100 -0.322 0.000 0.981 142 R CB -0.360 29.809 30.300 -0.218 0.000 0.870 142 R HN 0.515 nan 8.270 nan 0.000 0.451 143 D N 0.154 120.254 120.400 -0.500 0.000 2.336 143 D HA -0.077 4.563 4.640 0.000 0.000 0.228 143 D C -0.309 175.691 176.300 -0.499 0.000 1.120 143 D CA -0.377 53.300 54.000 -0.539 0.000 0.839 143 D CB -0.367 40.268 40.800 -0.275 0.000 0.932 143 D HN 0.459 nan 8.370 nan 0.000 0.509 144 Y N 0.208 120.363 120.300 -0.242 0.000 4.490 144 Y HA -0.313 4.237 4.550 0.000 0.000 0.233 144 Y C 0.828 176.428 175.900 -0.500 0.000 1.101 144 Y CA 0.260 58.148 58.100 -0.353 0.000 2.010 144 Y CB -2.344 35.954 38.460 -0.271 0.000 1.622 144 Y HN 0.263 nan 8.280 nan 0.000 0.675 145 S N -0.552 114.962 115.700 -0.309 0.000 2.739 145 S HA 0.920 5.390 4.470 0.000 0.000 0.306 145 S C -0.575 173.858 174.600 -0.278 0.000 1.115 145 S CA -0.710 57.415 58.200 -0.126 0.000 0.985 145 S CB 2.065 65.288 63.200 0.038 0.000 1.133 145 S HN 0.157 nan 8.310 nan 0.000 0.541 146 F N 0.025 120.079 119.950 0.173 0.000 2.639 146 F HA 0.627 5.155 4.527 0.000 0.000 0.339 146 F C 0.543 176.461 175.800 0.196 0.000 1.071 146 F CA -0.763 57.335 58.000 0.163 0.000 0.994 146 F CB 1.418 40.502 39.000 0.140 0.000 1.341 146 F HN 0.883 nan 8.300 nan 0.000 0.498 147 H N -0.225 119.082 119.070 0.395 0.000 2.895 147 H HA 0.665 5.221 4.556 0.000 0.000 0.373 147 H C -1.894 173.567 175.328 0.221 0.000 1.174 147 H CA -1.042 55.087 56.048 0.135 0.000 1.144 147 H CB 2.783 32.529 29.762 -0.026 0.000 1.793 147 H HN 0.681 nan 8.280 nan 0.000 0.551 148 K N 2.296 122.761 120.400 0.108 0.000 2.532 148 K HA 0.387 4.707 4.320 0.000 0.000 0.265 148 K C -1.706 174.874 176.600 -0.033 0.000 0.948 148 K CA -0.805 55.486 56.287 0.007 0.000 0.842 148 K CB 2.472 34.755 32.500 -0.362 0.000 1.392 148 K HN 0.448 nan 8.250 nan 0.000 0.436 149 L N 1.533 122.755 121.223 -0.002 0.000 2.354 149 L HA 0.491 4.831 4.340 0.000 0.000 0.269 149 L C -0.342 176.362 176.870 -0.277 0.000 1.005 149 L CA -0.669 54.092 54.840 -0.131 0.000 0.819 149 L CB 1.651 43.631 42.059 -0.132 0.000 1.311 149 L HN 0.663 nan 8.230 nan 0.000 0.423 150 S N 1.496 116.990 115.700 -0.345 0.000 2.521 150 S HA 0.718 5.188 4.470 0.000 0.000 0.295 150 S C -1.339 173.186 174.600 -0.125 0.000 1.098 150 S CA -0.330 57.772 58.200 -0.164 0.000 0.999 150 S CB 0.825 63.958 63.200 -0.111 0.000 1.034 150 S HN 0.319 nan 8.310 nan 0.000 0.483 151 Y N 3.112 123.523 120.300 0.185 0.000 2.393 151 Y HA 0.603 5.153 4.550 0.000 0.000 0.341 151 Y C -0.070 175.781 175.900 -0.083 0.000 0.988 151 Y CA -0.889 57.253 58.100 0.070 0.000 1.078 151 Y CB 1.379 39.900 38.460 0.101 0.000 1.203 151 Y HN 0.441 nan 8.280 nan 0.000 0.453 152 L N 3.406 124.414 121.223 -0.358 0.000 2.372 152 L HA 0.502 4.842 4.340 0.000 0.000 0.274 152 L C -0.854 175.756 176.870 -0.433 0.000 0.988 152 L CA -0.430 53.983 54.840 -0.711 0.000 0.833 152 L CB 1.500 42.442 42.059 -1.861 0.000 1.236 152 L HN 0.681 nan 8.230 nan 0.000 0.410 153 T N 5.556 120.001 114.554 -0.181 0.000 2.794 153 T HA 0.497 4.847 4.350 0.000 0.000 0.296 153 T C -0.488 174.258 174.700 0.075 0.000 0.949 153 T CA 0.063 62.149 62.100 -0.024 0.000 1.101 153 T CB 0.352 69.211 68.868 -0.015 0.000 0.905 153 T HN 0.444 nan 8.240 nan 0.000 0.516 154 F N 1.384 121.202 119.950 -0.220 0.000 2.773 154 F HA 0.764 5.291 4.527 0.000 0.000 0.314 154 F C -2.440 173.306 175.800 -0.090 0.000 1.160 154 F CA -2.407 55.493 58.000 -0.166 0.000 0.920 154 F CB 0.482 39.293 39.000 -0.316 0.000 1.323 154 F HN 0.256 nan 8.300 nan 0.000 0.457 155 I N 3.298 123.662 120.570 -0.343 0.000 2.411 155 I HA 0.422 4.593 4.170 0.000 0.000 0.284 155 I C -2.416 173.472 176.117 -0.381 0.000 1.012 155 I CA -2.143 58.904 61.300 -0.422 0.000 1.119 155 I CB 1.621 39.529 38.000 -0.153 0.000 1.261 155 I HN 0.332 nan 8.210 nan 0.000 0.448 156 P HA 0.011 nan 4.420 nan 0.000 0.260 156 P C -0.168 177.146 177.300 0.024 0.000 1.207 156 P CA 0.199 63.226 63.100 -0.123 0.000 0.780 156 P CB 0.828 32.476 31.700 -0.086 0.000 0.789 157 S N 2.278 118.054 115.700 0.127 0.000 2.646 157 S HA 0.101 4.571 4.470 0.000 0.000 0.276 157 S C 1.249 175.894 174.600 0.076 0.000 1.222 157 S CA -0.612 57.637 58.200 0.081 0.000 1.014 157 S CB 0.774 64.026 63.200 0.086 0.000 0.991 157 S HN 0.442 nan 8.310 nan 0.000 0.533 158 D N 0.845 121.270 120.400 0.041 0.000 2.103 158 D HA -0.118 4.522 4.640 0.000 0.000 0.190 158 D C -0.396 175.920 176.300 0.027 0.000 0.997 158 D CA 1.382 55.399 54.000 0.028 0.000 0.833 158 D CB 0.005 40.815 40.800 0.016 0.000 0.961 158 D HN 0.615 nan 8.370 nan 0.000 0.447 159 D N 1.119 121.534 120.400 0.025 0.000 2.412 159 D HA 0.251 4.891 4.640 0.000 0.000 0.276 159 D C -1.281 175.024 176.300 0.009 0.000 1.196 159 D CA -0.332 53.677 54.000 0.016 0.000 0.905 159 D CB 0.832 41.637 40.800 0.008 0.000 1.081 159 D HN 0.014 nan 8.370 nan 0.000 0.502 160 D N 2.039 122.447 120.400 0.013 0.000 2.575 160 D HA 0.194 4.834 4.640 0.000 0.000 0.250 160 D C 0.272 176.513 176.300 -0.099 0.000 1.279 160 D CA -0.498 53.463 54.000 -0.065 0.000 0.925 160 D CB 1.785 42.546 40.800 -0.066 0.000 1.261 160 D HN 0.211 nan 8.370 nan 0.000 0.567 161 I N -0.260 120.246 120.570 -0.106 0.000 2.385 161 I HA 0.512 4.682 4.170 0.000 0.000 0.294 161 I C -0.856 175.180 176.117 -0.135 0.000 0.988 161 I CA -0.401 60.882 61.300 -0.029 0.000 1.265 161 I CB 0.228 38.337 38.000 0.182 0.000 1.388 161 I HN 0.161 nan 8.210 nan 0.000 0.480 162 Y N 3.210 123.589 120.300 0.132 0.000 2.496 162 Y HA 0.601 5.151 4.550 0.000 0.000 0.331 162 Y C -0.031 175.976 175.900 0.178 0.000 1.140 162 Y CA -0.376 57.830 58.100 0.176 0.000 1.166 162 Y CB 1.521 40.083 38.460 0.171 0.000 1.249 162 Y HN 0.553 nan 8.280 nan 0.000 0.479 163 D N 0.440 121.092 120.400 0.419 0.000 2.990 163 D HA 0.145 4.785 4.640 0.000 0.000 0.227 163 D C -1.600 174.814 176.300 0.190 0.000 1.249 163 D CA -0.347 53.824 54.000 0.285 0.000 0.891 163 D CB 2.452 43.391 40.800 0.231 0.000 1.647 163 D HN 0.533 nan 8.370 nan 0.000 0.530 164 c N 3.294 121.871 118.600 -0.039 0.000 2.225 164 c HA 0.379 4.949 4.570 0.000 0.000 0.328 164 c C 0.261 174.183 174.090 -0.280 0.000 1.187 164 c CA -0.556 55.493 56.329 -0.468 0.000 1.665 164 c CB -0.983 41.111 42.510 -0.693 0.000 2.253 164 c HN 0.476 nan 8.230 nan 0.000 0.497 165 K N 5.185 125.435 120.400 -0.250 0.000 2.248 165 K HA 0.606 4.926 4.320 0.000 0.000 0.281 165 K C -0.972 175.517 176.600 -0.186 0.000 1.054 165 K CA -0.323 55.875 56.287 -0.148 0.000 0.903 165 K CB 0.801 33.257 32.500 -0.073 0.000 1.077 165 K HN 0.603 nan 8.250 nan 0.000 0.474 166 V N 4.387 124.214 119.914 -0.145 0.000 2.459 166 V HA 0.305 4.426 4.120 0.000 0.000 0.295 166 V C -0.474 175.571 176.094 -0.082 0.000 1.029 166 V CA -0.729 61.486 62.300 -0.142 0.000 0.874 166 V CB 1.417 33.150 31.823 -0.150 0.000 0.985 166 V HN 0.842 nan 8.190 nan 0.000 0.438 167 E N 3.853 124.004 120.200 -0.081 0.000 2.165 167 E HA 0.525 4.875 4.350 0.000 0.000 0.266 167 E C -1.723 174.850 176.600 -0.045 0.000 0.889 167 E CA -0.593 55.776 56.400 -0.052 0.000 0.756 167 E CB 1.492 31.154 29.700 -0.063 0.000 1.131 167 E HN 0.859 nan 8.360 nan 0.000 0.411 168 H N 3.504 122.478 119.070 -0.160 0.000 2.974 168 H HA 0.200 4.756 4.556 0.000 0.000 0.366 168 H C -0.029 175.237 175.328 -0.104 0.000 1.155 168 H CA -0.630 55.275 56.048 -0.239 0.000 1.186 168 H CB 0.659 30.326 29.762 -0.159 0.000 1.799 168 H HN 0.541 nan 8.280 nan 0.000 0.541 169 W N 2.423 123.392 121.300 -0.552 0.000 2.341 169 W HA -0.046 4.614 4.660 0.000 0.000 0.283 169 W C 1.705 178.097 176.519 -0.211 0.000 1.215 169 W CA 1.528 58.664 57.345 -0.348 0.000 1.211 169 W CB -1.024 28.215 29.460 -0.370 0.000 1.131 169 W HN 0.805 nan 8.180 nan 0.000 0.552 170 G N -0.072 108.736 108.800 0.012 0.000 2.956 170 G HA2 0.244 4.204 3.960 0.000 0.000 0.207 170 G HA3 0.244 4.204 3.960 0.000 0.000 0.207 170 G C 0.167 175.149 174.900 0.136 0.000 1.162 170 G CA -0.115 45.080 45.100 0.158 0.000 0.796 170 G HN 0.014 nan 8.290 nan 0.000 0.527 171 L N -0.696 120.594 121.223 0.111 0.000 2.386 171 L HA 0.388 4.728 4.340 0.000 0.000 0.271 171 L C 0.820 177.729 176.870 0.065 0.000 0.993 171 L CA -0.748 54.141 54.840 0.081 0.000 0.819 171 L CB 2.306 44.410 42.059 0.075 0.000 1.294 171 L HN 0.019 nan 8.230 nan 0.000 0.414 172 E N 1.271 121.501 120.200 0.049 0.000 2.150 172 E HA -0.119 4.231 4.350 0.000 0.000 0.193 172 E C -0.528 176.093 176.600 0.036 0.000 0.985 172 E CA 1.060 57.484 56.400 0.039 0.000 0.814 172 E CB 0.307 30.025 29.700 0.029 0.000 0.752 172 E HN 0.613 nan 8.360 nan 0.000 0.466 173 E N -0.485 119.734 120.200 0.032 0.000 2.343 173 E HA 0.327 4.677 4.350 0.000 0.000 0.278 173 E C -2.783 173.828 176.600 0.020 0.000 0.910 173 E CA -2.492 53.922 56.400 0.024 0.000 0.757 173 E CB 0.494 30.205 29.700 0.019 0.000 1.218 173 E HN -0.243 nan 8.360 nan 0.000 0.435 174 P HA 0.005 nan 4.420 nan 0.000 0.266 174 P C -0.716 176.583 177.300 -0.001 0.000 1.180 174 P CA -0.189 62.910 63.100 -0.001 0.000 0.765 174 P CB 0.283 31.978 31.700 -0.009 0.000 0.806 175 V N 0.885 120.792 119.914 -0.012 0.000 2.417 175 V HA 0.476 4.596 4.120 0.000 0.000 0.291 175 V C -0.578 175.505 176.094 -0.017 0.000 1.024 175 V CA -0.941 61.354 62.300 -0.008 0.000 0.861 175 V CB 1.273 33.091 31.823 -0.009 0.000 0.985 175 V HN 0.131 nan 8.190 nan 0.000 0.436 176 L N 4.485 125.711 121.223 0.005 0.000 2.264 176 L HA 0.606 4.946 4.340 0.000 0.000 0.289 176 L C 0.155 177.056 176.870 0.052 0.000 1.044 176 L CA -0.184 54.670 54.840 0.022 0.000 0.807 176 L CB 1.180 43.269 42.059 0.049 0.000 1.192 176 L HN 0.759 nan 8.230 nan 0.000 0.425 177 K N 3.116 123.541 120.400 0.041 0.000 2.253 177 K HA 0.259 4.579 4.320 0.000 0.000 0.277 177 K C -0.600 176.109 176.600 0.181 0.000 1.053 177 K CA -0.216 56.123 56.287 0.085 0.000 0.892 177 K CB 0.243 32.755 32.500 0.021 0.000 1.102 177 K HN 0.526 nan 8.250 nan 0.000 0.469 178 H N 3.562 122.710 119.070 0.129 0.000 2.487 178 H HA 0.298 4.854 4.556 0.000 0.000 0.333 178 H C -1.393 174.110 175.328 0.292 0.000 1.114 178 H CA -0.429 55.729 56.048 0.183 0.000 1.310 178 H CB 0.768 30.598 29.762 0.114 0.000 1.462 178 H HN 0.745 nan 8.280 nan 0.000 0.516 179 W N 5.040 126.071 121.300 -0.448 0.000 3.129 179 W HA 0.318 4.978 4.660 0.000 0.000 0.333 179 W C -1.733 174.602 176.519 -0.307 0.000 1.141 179 W CA -0.525 56.684 57.345 -0.225 0.000 1.224 179 W CB 1.270 30.714 29.460 -0.026 0.000 1.393 179 W HN 0.606 nan 8.180 nan 0.000 0.499 180 E N 6.325 125.924 120.200 -1.001 0.000 2.340 180 E HA 0.336 4.686 4.350 0.000 0.000 0.273 180 E C -1.811 174.014 176.600 -1.290 0.000 0.891 180 E CA -2.048 53.832 56.400 -0.867 0.000 0.757 180 E CB 3.052 32.549 29.700 -0.337 0.000 1.231 180 E HN 0.255 nan 8.360 nan 0.000 0.439 181 P HA 0.005 nan 4.420 nan 0.000 0.229 181 P C -0.286 176.861 177.300 -0.256 0.000 1.160 181 P CA 0.803 63.600 63.100 -0.504 0.000 0.777 181 P CB 0.733 32.375 31.700 -0.098 0.000 0.814 182 E N 0.000 120.068 120.200 -0.221 0.000 2.725 182 E HA 0.000 4.350 4.350 0.000 0.000 0.291 182 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 182 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 182 E HN 0.000 nan 8.360 nan 0.000 0.440