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 2hjo_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT LXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF HTAAGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 175.001 174.900 0.168 0.000 0.946 4 G CA 0.000 45.140 45.100 0.067 0.000 0.502 5 E N 1.425 121.687 120.200 0.104 0.000 2.160 5 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 5 E C 2.129 178.831 176.600 0.170 0.000 0.991 5 E CA 1.775 58.262 56.400 0.146 0.000 0.810 5 E CB -0.131 29.584 29.700 0.027 0.000 0.742 5 E HN 0.726 nan 8.360 nan 0.000 0.466 6 E N 0.427 120.669 120.200 0.069 0.000 2.267 6 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 6 E C 1.959 178.545 176.600 -0.022 0.000 0.998 6 E CA 0.876 57.288 56.400 0.020 0.000 0.830 6 E CB -0.344 29.342 29.700 -0.022 0.000 0.751 6 E HN 0.376 nan 8.360 nan 0.000 0.491 7 L N -0.471 120.714 121.223 -0.062 0.000 2.465 7 L HA 0.039 4.378 4.340 -0.002 0.000 0.224 7 L C 0.992 177.633 176.870 -0.382 0.000 1.145 7 L CA 0.504 55.143 54.840 -0.334 0.000 0.834 7 L CB -0.036 41.646 42.059 -0.629 0.000 0.944 7 L HN 0.122 nan 8.230 nan 0.000 0.451 8 F N -1.603 118.367 119.950 0.033 0.000 2.683 8 F HA 0.051 4.577 4.527 -0.002 0.000 0.306 8 F C 2.167 178.017 175.800 0.083 0.000 1.102 8 F CA 0.092 58.142 58.000 0.084 0.000 1.244 8 F CB -0.034 38.978 39.000 0.021 0.000 1.029 8 F HN -0.019 nan 8.300 nan 0.000 0.545 9 T N -2.671 111.978 114.554 0.159 0.000 3.072 9 T HA 0.255 4.604 4.350 -0.002 0.000 0.266 9 T C 1.182 175.949 174.700 0.112 0.000 1.127 9 T CA 0.734 62.901 62.100 0.112 0.000 1.107 9 T CB -0.163 68.742 68.868 0.061 0.000 0.910 9 T HN 0.196 nan 8.240 nan 0.000 0.513 10 G N 0.469 109.343 108.800 0.123 0.000 3.209 10 G HA2 0.567 4.526 3.960 -0.002 0.000 0.236 10 G HA3 0.567 4.526 3.960 -0.002 0.000 0.236 10 G C -1.130 173.871 174.900 0.169 0.000 1.329 10 G CA -0.756 44.421 45.100 0.128 0.000 1.015 10 G HN 0.206 nan 8.290 nan 0.000 0.571 11 V N 0.355 120.350 119.914 0.135 0.000 2.488 11 V HA 0.388 4.506 4.120 -0.002 0.000 0.277 11 V C -0.103 176.061 176.094 0.116 0.000 1.046 11 V CA -0.302 62.072 62.300 0.124 0.000 0.986 11 V CB 1.005 32.872 31.823 0.074 0.000 0.989 11 V HN 0.364 nan 8.190 nan 0.000 0.475 12 V N 7.793 127.799 119.914 0.152 0.000 2.448 12 V HA 0.404 4.523 4.120 -0.002 0.000 0.295 12 V C -2.260 173.877 176.094 0.072 0.000 1.025 12 V CA -1.990 60.415 62.300 0.176 0.000 0.859 12 V CB 2.011 34.064 31.823 0.383 0.000 0.988 12 V HN 0.735 nan 8.190 nan 0.000 0.431 13 P HA 0.382 nan 4.420 nan 0.000 0.271 13 P C -0.825 176.467 177.300 -0.013 0.000 1.218 13 P CA 0.060 63.156 63.100 -0.008 0.000 0.780 13 P CB 0.738 32.441 31.700 0.004 0.000 0.901 14 I N 2.221 122.748 120.570 -0.071 0.000 2.545 14 I HA 0.444 4.613 4.170 -0.002 0.000 0.292 14 I C -0.413 175.666 176.117 -0.063 0.000 1.040 14 I CA -0.968 60.292 61.300 -0.066 0.000 1.068 14 I CB 2.018 39.938 38.000 -0.132 0.000 1.251 14 I HN 0.139 nan 8.210 nan 0.000 0.424 15 L N 6.811 128.017 121.223 -0.030 0.000 2.386 15 L HA 0.716 5.054 4.340 -0.002 0.000 0.271 15 L C -1.152 175.735 176.870 0.028 0.000 0.993 15 L CA -0.472 54.359 54.840 -0.015 0.000 0.819 15 L CB 2.027 44.080 42.059 -0.009 0.000 1.294 15 L HN 0.320 nan 8.230 nan 0.000 0.414 16 V N 3.590 123.543 119.914 0.065 0.000 2.588 16 V HA 0.652 4.771 4.120 -0.002 0.000 0.304 16 V C -0.912 175.267 176.094 0.142 0.000 1.042 16 V CA -0.666 61.721 62.300 0.144 0.000 0.877 16 V CB 1.850 33.860 31.823 0.312 0.000 0.996 16 V HN 0.654 nan 8.190 nan 0.000 0.425 17 E N 4.173 124.440 120.200 0.112 0.000 2.241 17 E HA 0.541 4.890 4.350 -0.002 0.000 0.263 17 E C -1.369 175.272 176.600 0.069 0.000 0.882 17 E CA -0.424 56.029 56.400 0.089 0.000 0.769 17 E CB 3.087 32.819 29.700 0.053 0.000 1.185 17 E HN 0.643 nan 8.360 nan 0.000 0.415 18 L N 2.422 123.683 121.223 0.064 0.000 2.365 18 L HA 0.531 4.869 4.340 -0.002 0.000 0.273 18 L C -1.246 175.575 176.870 -0.082 0.000 1.000 18 L CA -0.563 54.278 54.840 0.001 0.000 0.819 18 L CB 1.565 43.639 42.059 0.025 0.000 1.284 18 L HN 0.207 nan 8.230 nan 0.000 0.418 19 D N 3.707 124.016 120.400 -0.152 0.000 2.375 19 D HA 0.663 5.302 4.640 -0.002 0.000 0.247 19 D C -0.385 175.663 176.300 -0.419 0.000 1.061 19 D CA -0.050 53.797 54.000 -0.256 0.000 0.834 19 D CB 2.213 42.917 40.800 -0.160 0.000 1.247 19 D HN 0.758 nan 8.370 nan 0.000 0.489 20 G N 0.404 108.723 108.800 -0.802 0.000 2.574 20 G HA2 0.498 4.457 3.960 -0.002 0.000 0.299 20 G HA3 0.498 4.457 3.960 -0.002 0.000 0.299 20 G C -1.529 172.950 174.900 -0.702 0.000 1.298 20 G CA -0.514 44.004 45.100 -0.971 0.000 0.952 20 G HN 0.290 nan 8.290 nan 0.000 0.477 21 D N 0.237 120.454 120.400 -0.305 0.000 2.478 21 D HA 0.384 5.023 4.640 -0.002 0.000 0.240 21 D C -1.268 175.075 176.300 0.072 0.000 1.364 21 D CA -0.258 53.711 54.000 -0.053 0.000 0.987 21 D CB 1.818 42.587 40.800 -0.051 0.000 1.328 21 D HN 0.187 nan 8.370 nan 0.000 0.584 22 V N 4.631 124.662 119.914 0.196 0.000 2.376 22 V HA 0.316 4.435 4.120 -0.002 0.000 0.287 22 V C 0.266 176.490 176.094 0.217 0.000 1.015 22 V CA -0.793 61.616 62.300 0.183 0.000 0.834 22 V CB 1.099 32.960 31.823 0.063 0.000 1.001 22 V HN 0.667 nan 8.190 nan 0.000 0.428 23 N N 4.152 122.981 118.700 0.216 0.000 2.721 23 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 23 N C 1.175 176.683 175.510 -0.003 0.000 1.072 23 N CA 1.841 54.986 53.050 0.159 0.000 0.710 23 N CB -1.051 37.572 38.487 0.227 0.000 0.993 23 N HN 1.434 nan 8.380 nan 0.000 0.547 24 G N -1.935 106.862 108.800 -0.005 0.000 2.199 24 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.254 24 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.254 24 G C -0.256 174.571 174.900 -0.122 0.000 0.982 24 G CA 0.333 45.380 45.100 -0.089 0.000 0.632 24 G HN 0.661 nan 8.290 nan 0.000 0.529 25 H N 1.697 120.803 119.070 0.061 0.000 2.934 25 H HA 0.331 4.886 4.556 -0.002 0.000 0.273 25 H C 0.531 175.956 175.328 0.161 0.000 1.121 25 H CA 0.269 56.365 56.048 0.079 0.000 1.451 25 H CB 0.497 30.285 29.762 0.044 0.000 1.469 25 H HN 0.346 nan 8.280 nan 0.000 0.476 26 K N 3.870 124.392 120.400 0.203 0.000 2.143 26 K HA 0.413 4.732 4.320 -0.002 0.000 0.272 26 K C -0.350 176.388 176.600 0.230 0.000 1.001 26 K CA -0.424 55.936 56.287 0.121 0.000 0.915 26 K CB 1.234 33.746 32.500 0.020 0.000 1.047 26 K HN 0.434 nan 8.250 nan 0.000 0.458 27 F N -2.395 117.536 119.950 -0.033 0.000 2.741 27 F HA 0.552 5.078 4.527 -0.002 0.000 0.311 27 F C -1.223 174.554 175.800 -0.038 0.000 1.149 27 F CA -1.012 56.963 58.000 -0.042 0.000 0.930 27 F CB 1.361 40.310 39.000 -0.084 0.000 1.312 27 F HN 0.247 nan 8.300 nan 0.000 0.450 28 S N 0.853 116.602 115.700 0.082 0.000 2.548 28 S HA 0.837 5.306 4.470 -0.002 0.000 0.286 28 S C -1.449 173.263 174.600 0.187 0.000 1.098 28 S CA -0.778 57.445 58.200 0.039 0.000 0.930 28 S CB 2.116 65.330 63.200 0.023 0.000 1.070 28 S HN 0.650 nan 8.310 nan 0.000 0.480 29 V N 1.738 121.759 119.914 0.178 0.000 2.709 29 V HA 0.731 4.850 4.120 -0.002 0.000 0.308 29 V C -0.373 175.871 176.094 0.251 0.000 1.062 29 V CA -0.584 61.885 62.300 0.282 0.000 0.901 29 V CB 2.077 34.108 31.823 0.347 0.000 1.003 29 V HN 0.827 nan 8.190 nan 0.000 0.425 30 S N 2.469 118.332 115.700 0.272 0.000 2.482 30 S HA 0.888 5.357 4.470 -0.002 0.000 0.303 30 S C -0.183 174.557 174.600 0.233 0.000 1.091 30 S CA 0.041 58.365 58.200 0.207 0.000 1.057 30 S CB 1.514 64.788 63.200 0.123 0.000 1.031 30 S HN 1.217 nan 8.310 nan 0.000 0.485 31 G N 2.474 111.365 108.800 0.152 0.000 2.563 31 G HA2 0.689 4.648 3.960 -0.002 0.000 0.302 31 G HA3 0.689 4.648 3.960 -0.002 0.000 0.302 31 G C -1.780 173.001 174.900 -0.198 0.000 1.301 31 G CA -0.680 44.323 45.100 -0.161 0.000 0.965 31 G HN 0.654 nan 8.290 nan 0.000 0.480 32 E N -0.513 119.493 120.200 -0.323 0.000 2.331 32 E HA 0.681 5.030 4.350 -0.002 0.000 0.275 32 E C -0.045 176.395 176.600 -0.267 0.000 0.895 32 E CA -0.732 55.537 56.400 -0.217 0.000 0.753 32 E CB 2.691 32.307 29.700 -0.139 0.000 1.216 32 E HN 0.948 nan 8.360 nan 0.000 0.434 33 G N 1.561 110.237 108.800 -0.208 0.000 2.435 33 G HA2 0.359 4.318 3.960 -0.002 0.000 0.228 33 G HA3 0.359 4.318 3.960 -0.002 0.000 0.228 33 G C -1.643 173.149 174.900 -0.181 0.000 1.198 33 G CA -0.539 44.440 45.100 -0.202 0.000 0.948 33 G HN 0.590 nan 8.290 nan 0.000 0.487 34 E N -1.265 118.807 120.200 -0.214 0.000 2.392 34 E HA 0.619 4.968 4.350 -0.002 0.000 0.279 34 E C -0.654 175.735 176.600 -0.352 0.000 0.964 34 E CA -0.847 55.419 56.400 -0.223 0.000 0.777 34 E CB 1.839 31.464 29.700 -0.126 0.000 1.249 34 E HN 1.234 nan 8.360 nan 0.000 0.449 35 G N 0.701 109.212 108.800 -0.482 0.000 2.542 35 G HA2 0.472 4.431 3.960 -0.002 0.000 0.311 35 G HA3 0.472 4.431 3.960 -0.002 0.000 0.311 35 G C -1.557 173.286 174.900 -0.094 0.000 1.298 35 G CA -0.497 44.189 45.100 -0.689 0.000 0.973 35 G HN 0.439 nan 8.290 nan 0.000 0.487 36 D N 1.327 121.787 120.400 0.100 0.000 2.378 36 D HA 0.445 5.084 4.640 -0.002 0.000 0.265 36 D C 1.161 177.670 176.300 0.348 0.000 1.229 36 D CA -0.133 54.038 54.000 0.284 0.000 0.914 36 D CB 1.270 42.242 40.800 0.286 0.000 1.140 36 D HN 0.368 nan 8.370 nan 0.000 0.516 37 A N 2.016 125.096 122.820 0.433 0.000 2.019 37 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 37 A C 2.003 179.666 177.584 0.132 0.000 1.164 37 A CA 1.481 53.702 52.037 0.307 0.000 0.644 37 A CB -0.321 18.823 19.000 0.240 0.000 0.805 37 A HN 0.513 nan 8.150 nan 0.000 0.449 38 T N -1.092 113.479 114.554 0.028 0.000 2.778 38 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 38 T C 0.992 175.412 174.700 -0.466 0.000 1.050 38 T CA 1.915 63.843 62.100 -0.287 0.000 1.137 38 T CB -0.408 68.155 68.868 -0.508 0.000 0.860 38 T HN 0.696 nan 8.240 nan 0.000 0.468 39 Y N -0.279 120.118 120.300 0.161 0.000 2.531 39 Y HA 0.458 5.007 4.550 -0.002 0.000 0.249 39 Y C 1.680 177.731 175.900 0.251 0.000 1.168 39 Y CA -0.630 57.581 58.100 0.185 0.000 1.226 39 Y CB -0.048 38.530 38.460 0.197 0.000 1.177 39 Y HN 0.210 nan 8.280 nan 0.000 0.527 40 G N 1.459 110.434 108.800 0.292 0.000 2.283 40 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.280 40 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.280 40 G C 0.152 175.215 174.900 0.271 0.000 1.029 40 G CA 0.563 45.832 45.100 0.283 0.000 0.840 40 G HN 0.386 nan 8.290 nan 0.000 0.505 41 K N -0.317 120.195 120.400 0.188 0.000 2.221 41 K HA 0.761 5.080 4.320 -0.002 0.000 0.258 41 K C -0.074 176.421 176.600 -0.175 0.000 0.944 41 K CA -0.969 55.247 56.287 -0.119 0.000 0.823 41 K CB 0.760 33.252 32.500 -0.013 0.000 1.113 41 K HN 0.160 nan 8.250 nan 0.000 0.431 42 L N 2.854 123.901 121.223 -0.293 0.000 2.381 42 L HA 0.511 4.849 4.340 -0.002 0.000 0.268 42 L C -0.669 176.049 176.870 -0.253 0.000 0.997 42 L CA -0.924 53.757 54.840 -0.265 0.000 0.818 42 L CB 2.327 44.280 42.059 -0.178 0.000 1.310 42 L HN 0.778 nan 8.230 nan 0.000 0.416 43 T N 0.877 115.299 114.554 -0.219 0.000 2.881 43 T HA 0.815 5.164 4.350 -0.002 0.000 0.291 43 T C -0.807 173.778 174.700 -0.191 0.000 0.990 43 T CA -0.622 61.372 62.100 -0.176 0.000 0.976 43 T CB 1.493 70.273 68.868 -0.148 0.000 0.970 43 T HN 0.255 nan 8.240 nan 0.000 0.438 44 L N 1.590 122.695 121.223 -0.196 0.000 2.424 44 L HA 0.709 5.048 4.340 -0.002 0.000 0.258 44 L C -0.542 176.107 176.870 -0.369 0.000 0.995 44 L CA -0.861 53.772 54.840 -0.346 0.000 0.821 44 L CB 2.682 44.433 42.059 -0.513 0.000 1.383 44 L HN 0.731 nan 8.230 nan 0.000 0.410 45 K N 1.184 121.294 120.400 -0.484 0.000 2.345 45 K HA 0.696 5.015 4.320 -0.002 0.000 0.255 45 K C -1.790 174.483 176.600 -0.545 0.000 0.934 45 K CA -0.380 55.694 56.287 -0.356 0.000 0.801 45 K CB 1.112 33.504 32.500 -0.180 0.000 1.137 45 K HN 0.358 nan 8.250 nan 0.000 0.424 46 F N 4.292 124.197 119.950 -0.074 0.000 2.480 46 F HA 0.531 5.057 4.527 -0.001 0.000 0.329 46 F C 0.008 175.814 175.800 0.010 0.000 1.091 46 F CA -0.856 57.135 58.000 -0.016 0.000 0.972 46 F CB 1.465 40.466 39.000 0.003 0.000 1.150 46 F HN 0.215 nan 8.300 nan 0.000 0.467 47 I N 2.109 122.887 120.570 0.347 0.000 2.545 47 I HA 0.243 4.412 4.170 -0.002 0.000 0.292 47 I C -0.880 175.518 176.117 0.469 0.000 1.040 47 I CA -0.813 60.697 61.300 0.349 0.000 1.068 47 I CB 1.940 40.051 38.000 0.185 0.000 1.251 47 I HN 0.588 nan 8.210 nan 0.000 0.424 48 C N 5.114 124.727 119.300 0.521 0.000 2.540 48 C HA 0.175 4.634 4.460 -0.002 0.000 0.377 48 C C 1.814 176.935 174.990 0.218 0.000 1.274 48 C CA -0.048 59.171 59.018 0.334 0.000 1.718 48 C CB -0.833 27.038 27.740 0.219 0.000 2.391 48 C HN 0.967 nan 8.230 nan 0.000 0.565 49 T N 0.745 115.408 114.554 0.181 0.000 3.100 49 T HA -0.048 4.300 4.350 -0.002 0.000 0.253 49 T C 1.240 175.999 174.700 0.099 0.000 1.118 49 T CA 1.165 63.341 62.100 0.125 0.000 1.058 49 T CB -0.324 68.607 68.868 0.105 0.000 0.953 49 T HN 0.835 nan 8.240 nan 0.000 0.515 50 T N -2.463 112.155 114.554 0.108 0.000 3.069 50 T HA 0.627 4.976 4.350 -0.002 0.000 0.252 50 T C 1.262 176.004 174.700 0.071 0.000 1.053 50 T CA 0.234 62.385 62.100 0.085 0.000 0.964 50 T CB 0.301 69.229 68.868 0.100 0.000 1.005 50 T HN 0.776 nan 8.240 nan 0.000 0.532 51 G N 1.214 110.058 108.800 0.073 0.000 2.181 51 G HA2 0.055 4.013 3.960 -0.002 0.000 0.098 51 G HA3 0.055 4.013 3.960 -0.002 0.000 0.098 51 G C -1.468 173.454 174.900 0.038 0.000 1.237 51 G CA -0.755 44.374 45.100 0.049 0.000 1.238 51 G HN 0.447 nan 8.290 nan 0.000 0.468 52 K N 0.358 120.754 120.400 -0.008 0.000 2.205 52 K HA 0.593 4.912 4.320 -0.002 0.000 0.279 52 K C -0.230 176.280 176.600 -0.150 0.000 1.027 52 K CA -0.628 55.622 56.287 -0.061 0.000 0.932 52 K CB 1.118 33.565 32.500 -0.089 0.000 1.032 52 K HN 0.418 nan 8.250 nan 0.000 0.466 53 L N 7.134 128.202 121.223 -0.259 0.000 2.410 53 L HA 0.147 4.486 4.340 -0.002 0.000 0.273 53 L C -1.684 174.897 176.870 -0.481 0.000 1.152 53 L CA -1.006 53.513 54.840 -0.534 0.000 0.855 53 L CB 0.901 42.449 42.059 -0.851 0.000 1.129 53 L HN 0.639 nan 8.230 nan 0.000 0.463 54 P HA 0.030 nan 4.420 nan 0.000 0.249 54 P C -0.462 176.581 177.300 -0.428 0.000 1.229 54 P CA 0.403 63.244 63.100 -0.432 0.000 0.788 54 P CB 0.131 31.545 31.700 -0.478 0.000 1.072 55 V N -4.944 114.633 119.914 -0.562 0.000 3.102 55 V HA 0.720 4.839 4.120 -0.002 0.000 0.312 55 V C -3.220 172.589 176.094 -0.475 0.000 1.135 55 V CA -3.334 58.594 62.300 -0.621 0.000 1.022 55 V CB 1.489 32.977 31.823 -0.559 0.000 1.056 55 V HN -0.347 nan 8.190 nan 0.000 0.436 56 P HA 0.242 nan 4.420 nan 0.000 0.275 56 P C -0.132 177.114 177.300 -0.090 0.000 1.227 56 P CA 0.139 63.146 63.100 -0.155 0.000 0.781 56 P CB 0.465 32.093 31.700 -0.120 0.000 0.906 57 W N 4.118 125.451 121.300 0.055 0.000 2.321 57 W HA -0.163 4.496 4.660 -0.002 0.000 0.306 57 W C -0.647 175.918 176.519 0.076 0.000 1.217 57 W CA 1.517 58.907 57.345 0.076 0.000 1.257 57 W CB -2.393 27.191 29.460 0.206 0.000 1.145 57 W HN 0.545 nan 8.180 nan 0.000 0.509 58 P HA -0.198 nan 4.420 nan 0.000 0.218 58 P C 1.608 179.122 177.300 0.357 0.000 1.148 58 P CA 2.783 66.094 63.100 0.351 0.000 0.822 58 P CB -0.591 31.302 31.700 0.321 0.000 0.784 59 T N -3.534 111.091 114.554 0.119 0.000 3.007 59 T HA -0.055 4.294 4.350 -0.002 0.000 0.270 59 T C 1.471 176.455 174.700 0.474 0.000 1.107 59 T CA 0.917 63.161 62.100 0.239 0.000 1.118 59 T CB -0.987 67.921 68.868 0.068 0.000 0.889 59 T HN 0.087 nan 8.240 nan 0.000 0.506 60 L N 0.183 121.593 121.223 0.311 0.000 2.616 60 L HA 0.254 4.592 4.340 -0.002 0.000 0.229 60 L C 2.475 179.452 176.870 0.177 0.000 1.110 60 L CA -0.149 54.831 54.840 0.233 0.000 0.884 60 L CB -0.084 42.034 42.059 0.097 0.000 1.115 60 L HN 0.112 nan 8.230 nan 0.000 0.481 61 V N 0.672 120.702 119.914 0.194 0.000 2.252 61 V HA -0.334 3.785 4.120 -0.002 0.000 0.249 61 V C 2.799 178.953 176.094 0.100 0.000 1.056 61 V CA 2.810 65.123 62.300 0.022 0.000 1.022 61 V CB -0.953 30.729 31.823 -0.234 0.000 0.641 61 V HN 0.675 nan 8.190 nan 0.000 0.445 62 T N -3.100 111.620 114.554 0.277 0.000 2.833 62 T HA -0.206 4.143 4.350 -0.002 0.000 0.269 62 T C 1.747 176.612 174.700 0.274 0.000 1.054 62 T CA 1.978 64.266 62.100 0.313 0.000 1.135 62 T CB -0.691 68.471 68.868 0.490 0.000 0.869 62 T HN 0.471 nan 8.240 nan 0.000 0.466 63 T N 2.027 116.735 114.554 0.256 0.000 2.777 63 T HA 0.224 4.573 4.350 -0.002 0.000 0.266 63 T C 1.032 175.811 174.700 0.132 0.000 1.040 63 T CA 0.489 62.706 62.100 0.194 0.000 1.141 63 T CB -0.435 68.533 68.868 0.166 0.000 0.868 63 T HN 0.312 nan 8.240 nan 0.000 0.444 69 Q N 0.406 120.070 119.800 -0.227 0.000 2.500 69 Q HA -0.069 4.270 4.340 -0.002 0.000 0.213 69 Q C 2.125 177.699 176.000 -0.710 0.000 0.974 69 Q CA 1.654 57.053 55.803 -0.673 0.000 0.918 69 Q CB 0.001 28.053 28.738 -1.144 0.000 0.980 69 Q HN 1.129 nan 8.270 nan 0.000 0.505 70 C N -1.311 117.766 119.300 -0.372 0.000 2.430 70 C HA -0.040 4.419 4.460 -0.002 0.000 0.288 70 C C 1.604 176.130 174.990 -0.773 0.000 1.448 70 C CA -0.181 58.550 59.018 -0.478 0.000 1.784 70 C CB -1.389 26.110 27.740 -0.400 0.000 1.776 70 C HN 0.258 nan 8.230 nan 0.000 0.547 71 F N 1.975 121.779 119.950 -0.243 0.000 2.732 71 F HA 0.232 4.758 4.527 -0.002 0.000 0.303 71 F C 1.552 177.296 175.800 -0.093 0.000 1.110 71 F CA -0.065 57.859 58.000 -0.126 0.000 1.355 71 F CB -0.430 38.543 39.000 -0.045 0.000 1.081 71 F HN 0.036 nan 8.300 nan 0.000 0.565 72 S N 0.839 116.521 115.700 -0.030 0.000 2.568 72 S HA 0.091 4.560 4.470 -0.002 0.000 0.282 72 S C 0.514 175.185 174.600 0.118 0.000 1.338 72 S CA -0.563 57.669 58.200 0.054 0.000 1.045 72 S CB 0.573 63.790 63.200 0.029 0.000 0.873 72 S HN 0.267 nan 8.310 nan 0.000 0.516 73 R N 1.875 122.431 120.500 0.093 0.000 2.210 73 R HA 0.178 4.517 4.340 -0.002 0.000 0.338 73 R C -1.540 174.758 176.300 -0.003 0.000 1.062 73 R CA -0.173 55.970 56.100 0.071 0.000 0.902 73 R CB 0.104 30.438 30.300 0.057 0.000 1.050 73 R HN 0.571 nan 8.270 nan 0.000 0.461 74 Y N 6.238 126.512 120.300 -0.044 0.000 2.341 74 Y HA 0.284 4.832 4.550 -0.002 0.000 0.340 74 Y C -1.708 174.134 175.900 -0.097 0.000 0.997 74 Y CA -2.221 55.832 58.100 -0.079 0.000 1.149 74 Y CB 1.294 39.707 38.460 -0.077 0.000 1.171 74 Y HN 0.600 nan 8.280 nan 0.000 0.494 75 P HA -0.075 nan 4.420 nan 0.000 0.266 75 P C 0.449 177.720 177.300 -0.049 0.000 1.193 75 P CA 0.300 63.362 63.100 -0.063 0.000 0.770 75 P CB 0.827 32.435 31.700 -0.153 0.000 0.836 76 D N 1.318 121.736 120.400 0.030 0.000 2.133 76 D HA -0.279 4.360 4.640 -0.002 0.000 0.192 76 D C 1.542 177.871 176.300 0.049 0.000 1.001 76 D CA 1.443 55.469 54.000 0.045 0.000 0.844 76 D CB -0.218 40.622 40.800 0.067 0.000 0.944 76 D HN 0.582 nan 8.370 nan 0.000 0.447 77 H N -0.610 118.483 119.070 0.039 0.000 2.545 77 H HA -0.012 4.543 4.556 -0.002 0.000 0.282 77 H C 1.232 176.608 175.328 0.081 0.000 1.020 77 H CA 0.709 56.784 56.048 0.045 0.000 1.243 77 H CB -0.320 29.459 29.762 0.028 0.000 1.377 77 H HN 0.345 nan 8.280 nan 0.000 0.581 78 M N 0.237 119.649 119.600 -0.312 0.000 2.346 78 M HA 0.145 4.624 4.480 -0.002 0.000 0.280 78 M C 1.483 177.847 176.300 0.106 0.000 1.075 78 M CA -0.078 55.172 55.300 -0.084 0.000 0.989 78 M CB 0.642 33.098 32.600 -0.240 0.000 1.447 78 M HN 0.019 nan 8.290 nan 0.000 0.511 79 K N 0.526 120.941 120.400 0.026 0.000 2.280 79 K HA -0.097 4.222 4.320 -0.002 0.000 0.202 79 K C 1.566 178.081 176.600 -0.141 0.000 1.047 79 K CA 0.806 57.067 56.287 -0.043 0.000 0.942 79 K CB 0.130 32.610 32.500 -0.033 0.000 0.739 79 K HN 0.292 nan 8.250 nan 0.000 0.457 80 Q N -0.117 119.595 119.800 -0.146 0.000 2.515 80 Q HA -0.080 4.259 4.340 -0.002 0.000 0.212 80 Q C 0.693 176.388 176.000 -0.509 0.000 0.970 80 Q CA 0.988 56.609 55.803 -0.303 0.000 0.941 80 Q CB 0.104 28.662 28.738 -0.300 0.000 0.998 80 Q HN 0.519 nan 8.270 nan 0.000 0.518 81 H N -1.022 117.943 119.070 -0.175 0.000 2.542 81 H HA 0.114 4.669 4.556 -0.002 0.000 0.283 81 H C -0.293 174.838 175.328 -0.327 0.000 1.059 81 H CA -0.179 55.756 56.048 -0.188 0.000 1.162 81 H CB 0.826 30.447 29.762 -0.235 0.000 1.539 81 H HN 0.087 nan 8.280 nan 0.000 0.543 82 D N 1.056 121.135 120.400 -0.535 0.000 2.522 82 D HA -0.051 4.588 4.640 -0.002 0.000 0.218 82 D C 1.068 177.152 176.300 -0.359 0.000 1.149 82 D CA -0.517 52.982 54.000 -0.836 0.000 0.981 82 D CB -0.432 39.718 40.800 -1.083 0.000 1.041 82 D HN 0.090 nan 8.370 nan 0.000 0.518 83 F N 3.169 122.882 119.950 -0.395 0.000 2.095 83 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 83 F C 1.235 176.842 175.800 -0.321 0.000 1.104 83 F CA 1.552 59.316 58.000 -0.394 0.000 1.232 83 F CB -0.250 38.425 39.000 -0.541 0.000 0.987 83 F HN 0.220 nan 8.300 nan 0.000 0.475 84 F N 1.058 120.896 119.950 -0.187 0.000 2.095 84 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 84 F C 2.392 178.079 175.800 -0.187 0.000 1.104 84 F CA 1.951 59.829 58.000 -0.204 0.000 1.232 84 F CB -1.024 37.934 39.000 -0.069 0.000 0.987 84 F HN -0.116 nan 8.300 nan 0.000 0.475 85 K N 0.094 120.427 120.400 -0.111 0.000 2.155 85 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 85 K C 2.230 178.790 176.600 -0.066 0.000 1.052 85 K CA 1.341 57.535 56.287 -0.154 0.000 0.948 85 K CB -0.387 31.926 32.500 -0.311 0.000 0.728 85 K HN 0.317 nan 8.250 nan 0.000 0.448 86 S N 0.856 116.437 115.700 -0.197 0.000 2.447 86 S HA -0.055 4.414 4.470 -0.002 0.000 0.233 86 S C 2.060 176.547 174.600 -0.189 0.000 1.006 86 S CA 0.848 58.935 58.200 -0.188 0.000 0.957 86 S CB -0.072 62.986 63.200 -0.237 0.000 0.773 86 S HN 0.260 nan 8.310 nan 0.000 0.507 87 A N 1.036 123.697 122.820 -0.264 0.000 2.169 87 A HA 0.399 4.718 4.320 -0.002 0.000 0.212 87 A C 1.025 178.613 177.584 0.006 0.000 1.153 87 A CA 0.163 52.098 52.037 -0.170 0.000 0.756 87 A CB -0.325 18.532 19.000 -0.237 0.000 0.813 87 A HN 0.491 nan 8.150 nan 0.000 0.471 88 M N 0.074 119.721 119.600 0.079 0.000 2.255 88 M HA 0.218 4.697 4.480 -0.002 0.000 0.336 88 M C -1.604 174.750 176.300 0.090 0.000 1.135 88 M CA -2.333 53.075 55.300 0.180 0.000 1.145 88 M CB 0.135 32.986 32.600 0.419 0.000 1.473 88 M HN -0.012 nan 8.290 nan 0.000 0.462 89 P HA 0.023 nan 4.420 nan 0.000 0.245 89 P C 0.373 177.760 177.300 0.145 0.000 1.206 89 P CA 0.834 64.037 63.100 0.171 0.000 0.781 89 P CB 0.329 32.035 31.700 0.010 0.000 0.994 90 E N 0.542 120.786 120.200 0.073 0.000 2.153 90 E HA 0.145 4.493 4.350 -0.002 0.000 0.194 90 E C 1.392 178.016 176.600 0.041 0.000 0.988 90 E CA 1.297 57.728 56.400 0.051 0.000 0.811 90 E CB -0.684 29.037 29.700 0.036 0.000 0.746 90 E HN 0.359 nan 8.360 nan 0.000 0.466 91 G N -0.678 108.144 108.800 0.037 0.000 2.610 91 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.304 91 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.304 91 G C -1.161 173.770 174.900 0.052 0.000 1.309 91 G CA -0.540 44.534 45.100 -0.042 0.000 0.906 91 G HN 0.265 nan 8.290 nan 0.000 0.521 92 Y N -2.992 117.366 120.300 0.098 0.000 2.588 92 Y HA 0.759 5.309 4.550 -0.002 0.000 0.343 92 Y C -0.128 175.861 175.900 0.148 0.000 1.065 92 Y CA -1.650 56.543 58.100 0.154 0.000 1.038 92 Y CB 1.177 39.797 38.460 0.267 0.000 1.297 92 Y HN 0.718 nan 8.280 nan 0.000 0.467 93 V N 2.751 122.891 119.914 0.377 0.000 2.432 93 V HA 0.329 4.448 4.120 -0.002 0.000 0.275 93 V C -0.422 175.890 176.094 0.363 0.000 1.043 93 V CA -0.453 62.014 62.300 0.279 0.000 0.925 93 V CB 1.122 33.050 31.823 0.176 0.000 0.985 93 V HN 0.842 nan 8.190 nan 0.000 0.466 94 Q N 3.957 123.962 119.800 0.343 0.000 2.341 94 Q HA 0.466 4.805 4.340 -0.002 0.000 0.268 94 Q C -0.841 175.279 176.000 0.200 0.000 1.013 94 Q CA -0.433 55.554 55.803 0.307 0.000 0.798 94 Q CB 1.353 30.330 28.738 0.398 0.000 1.253 94 Q HN 0.808 nan 8.270 nan 0.000 0.457 95 E N 3.414 123.709 120.200 0.158 0.000 2.199 95 E HA 0.552 4.901 4.350 -0.002 0.000 0.269 95 E C -0.963 175.705 176.600 0.113 0.000 0.899 95 E CA -0.800 55.670 56.400 0.117 0.000 0.772 95 E CB 2.015 31.768 29.700 0.088 0.000 1.155 95 E HN 0.425 nan 8.360 nan 0.000 0.408 96 R N 1.040 121.594 120.500 0.090 0.000 2.771 96 R HA 0.523 4.862 4.340 -0.002 0.000 0.274 96 R C -1.052 175.246 176.300 -0.004 0.000 0.987 96 R CA -0.857 55.280 56.100 0.063 0.000 0.908 96 R CB 2.428 32.767 30.300 0.066 0.000 1.213 96 R HN 0.399 nan 8.270 nan 0.000 0.468 97 T N 2.493 117.014 114.554 -0.055 0.000 2.812 97 T HA 0.508 4.856 4.350 -0.002 0.000 0.282 97 T C -0.099 174.387 174.700 -0.357 0.000 0.990 97 T CA -0.497 61.463 62.100 -0.233 0.000 0.960 97 T CB 0.922 69.590 68.868 -0.333 0.000 0.948 97 T HN 0.318 nan 8.240 nan 0.000 0.438 98 I N 3.568 123.847 120.570 -0.485 0.000 2.382 98 I HA 0.391 4.560 4.170 -0.002 0.000 0.285 98 I C -0.894 174.834 176.117 -0.648 0.000 1.007 98 I CA -0.735 60.171 61.300 -0.657 0.000 1.142 98 I CB 0.972 38.509 38.000 -0.771 0.000 1.289 98 I HN 0.555 nan 8.210 nan 0.000 0.453 99 F N 6.098 125.844 119.950 -0.340 0.000 2.350 99 F HA 0.390 4.916 4.527 -0.002 0.000 0.365 99 F C -0.022 175.590 175.800 -0.313 0.000 1.122 99 F CA -0.459 57.408 58.000 -0.220 0.000 1.139 99 F CB 0.434 39.380 39.000 -0.090 0.000 1.220 99 F HN 0.242 nan 8.300 nan 0.000 0.499 100 F N 3.205 123.162 119.950 0.011 0.000 2.444 100 F HA 0.201 4.727 4.527 -0.002 0.000 0.360 100 F C 0.786 176.602 175.800 0.027 0.000 1.106 100 F CA -0.704 57.309 58.000 0.022 0.000 1.170 100 F CB 0.609 39.621 39.000 0.020 0.000 1.113 100 F HN 0.346 nan 8.300 nan 0.000 0.521 101 K N 2.822 123.321 120.400 0.165 0.000 2.484 101 K HA -0.085 4.234 4.320 -0.002 0.000 0.280 101 K C 0.451 177.106 176.600 0.090 0.000 1.013 101 K CA 0.461 56.807 56.287 0.097 0.000 1.029 101 K CB 0.182 32.723 32.500 0.068 0.000 0.902 101 K HN 0.787 nan 8.250 nan 0.000 0.481 102 D N 1.279 121.707 120.400 0.048 0.000 3.012 102 D HA -0.200 4.439 4.640 -0.002 0.000 0.222 102 D C -0.807 175.507 176.300 0.024 0.000 1.167 102 D CA 1.742 55.760 54.000 0.030 0.000 0.854 102 D CB -0.495 40.325 40.800 0.034 0.000 1.107 102 D HN 0.752 nan 8.370 nan 0.000 0.421 103 D N -2.695 117.715 120.400 0.016 0.000 3.236 103 D HA 0.590 5.229 4.640 -0.002 0.000 0.325 103 D C 0.713 176.869 176.300 -0.240 0.000 1.352 103 D CA 0.243 54.208 54.000 -0.059 0.000 0.979 103 D CB 0.308 41.128 40.800 0.034 0.000 1.410 103 D HN 0.069 nan 8.370 nan 0.000 0.588 104 G N -0.784 107.554 108.800 -0.770 0.000 2.535 104 G HA2 0.495 4.454 3.960 -0.002 0.000 0.282 104 G HA3 0.495 4.454 3.960 -0.002 0.000 0.282 104 G C -0.494 173.944 174.900 -0.769 0.000 1.350 104 G CA -0.257 44.075 45.100 -1.278 0.000 1.039 104 G HN 0.655 nan 8.290 nan 0.000 0.509 105 N N -2.817 115.575 118.700 -0.513 0.000 2.284 105 N HA 0.477 5.215 4.740 -0.002 0.000 0.289 105 N C -1.816 173.882 175.510 0.312 0.000 1.179 105 N CA -0.842 52.168 53.050 -0.067 0.000 0.774 105 N CB 1.607 39.930 38.487 -0.273 0.000 1.548 105 N HN 0.322 nan 8.380 nan 0.000 0.473 106 Y N 0.119 120.555 120.300 0.226 0.000 2.361 106 Y HA 0.490 5.039 4.550 -0.002 0.000 0.332 106 Y C 0.071 175.954 175.900 -0.029 0.000 1.101 106 Y CA -1.030 57.170 58.100 0.167 0.000 1.137 106 Y CB 1.479 40.071 38.460 0.221 0.000 1.207 106 Y HN 0.401 nan 8.280 nan 0.000 0.463 107 K N 1.898 122.387 120.400 0.148 0.000 2.323 107 K HA 0.589 4.908 4.320 -0.002 0.000 0.259 107 K C -0.608 176.023 176.600 0.052 0.000 0.947 107 K CA -0.698 55.615 56.287 0.044 0.000 0.819 107 K CB 1.776 34.283 32.500 0.011 0.000 1.109 107 K HN 0.764 nan 8.250 nan 0.000 0.429 108 T N -0.120 114.463 114.554 0.049 0.000 2.900 108 T HA 0.527 4.876 4.350 -0.002 0.000 0.295 108 T C -0.705 174.030 174.700 0.057 0.000 1.044 108 T CA -1.039 61.090 62.100 0.049 0.000 0.995 108 T CB 1.979 70.892 68.868 0.075 0.000 1.072 108 T HN 0.569 nan 8.240 nan 0.000 0.473 109 R N 1.079 121.609 120.500 0.051 0.000 2.538 109 R HA 0.714 5.053 4.340 -0.002 0.000 0.292 109 R C -1.583 174.757 176.300 0.067 0.000 1.008 109 R CA -0.618 55.521 56.100 0.064 0.000 0.896 109 R CB 1.592 31.921 30.300 0.047 0.000 1.187 109 R HN 1.026 nan 8.270 nan 0.000 0.440 110 A N 3.648 126.526 122.820 0.097 0.000 2.435 110 A HA 0.529 4.847 4.320 -0.002 0.000 0.304 110 A C -1.265 176.377 177.584 0.095 0.000 1.064 110 A CA -0.760 51.333 52.037 0.094 0.000 0.727 110 A CB 1.730 20.803 19.000 0.122 0.000 1.284 110 A HN 0.776 nan 8.150 nan 0.000 0.415 111 E N 0.692 120.922 120.200 0.050 0.000 2.176 111 E HA 0.519 4.868 4.350 -0.002 0.000 0.267 111 E C -1.366 175.202 176.600 -0.055 0.000 0.893 111 E CA -0.687 55.722 56.400 0.015 0.000 0.761 111 E CB 2.259 31.966 29.700 0.012 0.000 1.133 111 E HN 0.340 nan 8.360 nan 0.000 0.409 112 V N 4.325 124.126 119.914 -0.189 0.000 2.378 112 V HA 0.455 4.574 4.120 -0.002 0.000 0.288 112 V C -0.232 175.643 176.094 -0.364 0.000 1.016 112 V CA -0.587 61.516 62.300 -0.328 0.000 0.840 112 V CB 0.815 32.295 31.823 -0.572 0.000 0.994 112 V HN 0.701 nan 8.190 nan 0.000 0.431 113 K N 3.289 123.547 120.400 -0.236 0.000 2.615 113 K HA 0.603 4.922 4.320 -0.002 0.000 0.291 113 K C -1.620 174.878 176.600 -0.171 0.000 1.017 113 K CA -0.936 55.261 56.287 -0.151 0.000 0.882 113 K CB 1.411 33.879 32.500 -0.053 0.000 1.522 113 K HN 0.192 nan 8.250 nan 0.000 0.412 114 F N 1.442 121.364 119.950 -0.047 0.000 2.412 114 F HA 0.245 4.771 4.527 -0.002 0.000 0.348 114 F C 0.320 176.101 175.800 -0.032 0.000 1.102 114 F CA 0.085 58.058 58.000 -0.045 0.000 1.196 114 F CB 1.139 40.096 39.000 -0.072 0.000 1.144 114 F HN 0.325 nan 8.300 nan 0.000 0.541 115 E N 2.921 123.207 120.200 0.142 0.000 2.255 115 E HA 0.384 4.733 4.350 -0.002 0.000 0.245 115 E C 0.663 177.327 176.600 0.106 0.000 0.909 115 E CA -0.012 56.442 56.400 0.089 0.000 0.747 115 E CB 1.077 30.802 29.700 0.041 0.000 1.215 115 E HN 0.822 nan 8.360 nan 0.000 0.424 116 G N 4.412 113.267 108.800 0.092 0.000 2.531 116 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.274 116 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.274 116 G C 0.346 175.309 174.900 0.105 0.000 1.159 116 G CA 0.244 45.380 45.100 0.061 0.000 0.969 116 G HN 0.497 nan 8.290 nan 0.000 0.554 117 D N 1.361 121.818 120.400 0.094 0.000 2.328 117 D HA 0.270 4.909 4.640 -0.002 0.000 0.221 117 D C 0.833 177.297 176.300 0.273 0.000 1.072 117 D CA 0.997 55.071 54.000 0.122 0.000 0.850 117 D CB 0.231 41.053 40.800 0.036 0.000 0.922 117 D HN 0.334 nan 8.370 nan 0.000 0.516 118 T N 1.489 116.185 114.554 0.238 0.000 2.794 118 T HA 0.239 4.588 4.350 -0.002 0.000 0.280 118 T C -0.089 174.588 174.700 -0.039 0.000 0.987 118 T CA -0.633 61.536 62.100 0.114 0.000 0.993 118 T CB 2.039 70.936 68.868 0.048 0.000 0.939 118 T HN -0.087 nan 8.240 nan 0.000 0.449 119 L N 5.374 126.470 121.223 -0.212 0.000 2.281 119 L HA 0.502 4.841 4.340 -0.002 0.000 0.285 119 L C -0.859 175.912 176.870 -0.165 0.000 1.074 119 L CA -0.148 54.418 54.840 -0.458 0.000 0.817 119 L CB 0.470 42.336 42.059 -0.322 0.000 1.168 119 L HN 0.395 nan 8.230 nan 0.000 0.434 120 V N 5.335 125.151 119.914 -0.164 0.000 2.513 120 V HA 0.396 4.515 4.120 -0.002 0.000 0.299 120 V C -0.095 175.967 176.094 -0.054 0.000 1.035 120 V CA -0.866 61.394 62.300 -0.067 0.000 0.889 120 V CB 1.931 33.727 31.823 -0.045 0.000 0.988 120 V HN 0.787 nan 8.190 nan 0.000 0.440 121 N N 3.970 122.671 118.700 0.003 0.000 2.518 121 N HA 0.393 5.132 4.740 -0.002 0.000 0.254 121 N C -0.713 174.825 175.510 0.045 0.000 0.979 121 N CA -0.469 52.598 53.050 0.029 0.000 0.930 121 N CB 0.990 39.525 38.487 0.080 0.000 1.152 121 N HN 0.599 nan 8.380 nan 0.000 0.505 122 R N 3.367 123.884 120.500 0.029 0.000 2.343 122 R HA 0.567 4.906 4.340 -0.002 0.000 0.320 122 R C -0.607 175.713 176.300 0.033 0.000 0.956 122 R CA -0.626 55.492 56.100 0.030 0.000 0.836 122 R CB 1.164 31.474 30.300 0.016 0.000 1.151 122 R HN 0.506 nan 8.270 nan 0.000 0.450 123 I N 1.367 121.954 120.570 0.029 0.000 2.647 123 I HA 0.304 4.473 4.170 -0.002 0.000 0.295 123 I C -0.403 175.704 176.117 -0.017 0.000 1.078 123 I CA -0.667 60.646 61.300 0.022 0.000 1.048 123 I CB 2.515 40.535 38.000 0.035 0.000 1.239 123 I HN 0.388 nan 8.210 nan 0.000 0.421 124 E N 5.418 125.605 120.200 -0.023 0.000 2.187 124 E HA 0.643 4.992 4.350 -0.002 0.000 0.268 124 E C -1.363 175.199 176.600 -0.063 0.000 0.896 124 E CA -0.760 55.605 56.400 -0.060 0.000 0.766 124 E CB 3.029 32.703 29.700 -0.043 0.000 1.142 124 E HN 0.401 nan 8.360 nan 0.000 0.408 125 L N 2.846 123.994 121.223 -0.126 0.000 2.365 125 L HA 0.588 4.927 4.340 -0.002 0.000 0.273 125 L C -1.386 175.406 176.870 -0.130 0.000 1.000 125 L CA -0.788 53.972 54.840 -0.132 0.000 0.819 125 L CB 1.223 43.156 42.059 -0.211 0.000 1.284 125 L HN 0.277 nan 8.230 nan 0.000 0.418 126 K N 3.144 123.516 120.400 -0.046 0.000 2.463 126 K HA 0.726 5.045 4.320 -0.002 0.000 0.255 126 K C -0.804 175.873 176.600 0.129 0.000 0.942 126 K CA -0.318 55.976 56.287 0.013 0.000 0.814 126 K CB 2.004 34.518 32.500 0.024 0.000 1.122 126 K HN 0.667 nan 8.250 nan 0.000 0.425 127 G N 4.577 113.502 108.800 0.209 0.000 2.461 127 G HA2 0.691 4.650 3.960 -0.002 0.000 0.323 127 G HA3 0.691 4.650 3.960 -0.002 0.000 0.323 127 G C -0.800 174.359 174.900 0.432 0.000 1.229 127 G CA -0.780 44.628 45.100 0.514 0.000 0.941 127 G HN 0.717 nan 8.290 nan 0.000 0.477 128 I N -1.367 119.429 120.570 0.378 0.000 3.074 128 I HA 0.693 4.862 4.170 -0.002 0.000 0.310 128 I C -0.571 175.556 176.117 0.016 0.000 1.153 128 I CA -1.002 60.417 61.300 0.198 0.000 0.993 128 I CB 2.663 40.721 38.000 0.096 0.000 1.237 128 I HN 0.436 nan 8.210 nan 0.000 0.443 129 D N 1.271 121.677 120.400 0.011 0.000 2.945 129 D HA -0.194 4.444 4.640 -0.002 0.000 0.225 129 D C -0.668 175.510 176.300 -0.203 0.000 1.158 129 D CA 1.160 55.108 54.000 -0.087 0.000 0.805 129 D CB -1.293 39.436 40.800 -0.118 0.000 1.098 129 D HN 0.453 nan 8.370 nan 0.000 0.426 130 F N 0.752 120.724 119.950 0.036 0.000 2.389 130 F HA 0.243 4.770 4.527 -0.002 0.000 0.337 130 F C 1.637 177.440 175.800 0.005 0.000 1.112 130 F CA -0.094 57.907 58.000 0.003 0.000 1.192 130 F CB 0.711 39.698 39.000 -0.021 0.000 1.185 130 F HN -0.405 nan 8.300 nan 0.000 0.552 131 K N 2.607 123.097 120.400 0.150 0.000 2.276 131 K HA 0.086 4.405 4.320 -0.002 0.000 0.283 131 K C 0.825 177.480 176.600 0.091 0.000 1.044 131 K CA -0.410 55.931 56.287 0.090 0.000 0.944 131 K CB 0.965 33.496 32.500 0.053 0.000 1.012 131 K HN 0.627 nan 8.250 nan 0.000 0.472 132 E N 1.317 121.561 120.200 0.074 0.000 2.153 132 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 132 E C 0.374 176.996 176.600 0.037 0.000 0.988 132 E CA 1.309 57.747 56.400 0.062 0.000 0.811 132 E CB 0.151 29.889 29.700 0.062 0.000 0.746 132 E HN 0.524 nan 8.360 nan 0.000 0.466 133 D N -0.005 120.414 120.400 0.033 0.000 2.501 133 D HA 0.134 4.773 4.640 -0.002 0.000 0.226 133 D C 0.298 176.609 176.300 0.018 0.000 1.198 133 D CA -0.103 53.911 54.000 0.022 0.000 0.830 133 D CB 0.151 40.964 40.800 0.022 0.000 1.014 133 D HN 0.045 nan 8.370 nan 0.000 0.496 134 G N -0.400 108.413 108.800 0.021 0.000 2.535 134 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.282 134 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.282 134 G C 1.055 175.947 174.900 -0.014 0.000 1.350 134 G CA -0.413 44.699 45.100 0.019 0.000 1.039 134 G HN 0.090 nan 8.290 nan 0.000 0.509 135 N N -0.894 117.797 118.700 -0.016 0.000 2.396 135 N HA -0.064 4.675 4.740 -0.002 0.000 0.180 135 N C 2.006 177.425 175.510 -0.152 0.000 1.028 135 N CA 0.535 53.556 53.050 -0.048 0.000 0.893 135 N CB 0.012 38.494 38.487 -0.008 0.000 0.967 135 N HN 0.340 nan 8.380 nan 0.000 0.440 136 I N 0.778 121.220 120.570 -0.214 0.000 2.272 136 I HA -0.084 4.085 4.170 -0.002 0.000 0.235 136 I C 2.173 177.982 176.117 -0.514 0.000 1.071 136 I CA 0.704 61.748 61.300 -0.427 0.000 1.374 136 I CB -0.532 37.120 38.000 -0.580 0.000 1.121 136 I HN -0.044 nan 8.210 nan 0.000 0.420 137 L N 0.281 121.296 121.223 -0.346 0.000 2.275 137 L HA -0.042 4.297 4.340 -0.002 0.000 0.215 137 L C 2.212 178.981 176.870 -0.167 0.000 1.119 137 L CA 1.089 55.750 54.840 -0.298 0.000 0.790 137 L CB -0.925 41.061 42.059 -0.121 0.000 0.919 137 L HN 0.423 nan 8.230 nan 0.000 0.443 138 G N -2.645 106.087 108.800 -0.113 0.000 2.920 138 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.208 138 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.208 138 G C 0.377 175.307 174.900 0.050 0.000 1.159 138 G CA -0.252 44.843 45.100 -0.007 0.000 0.784 138 G HN 0.557 nan 8.290 nan 0.000 0.535 139 H N -0.300 118.711 119.070 -0.099 0.000 2.672 139 H HA -0.115 4.440 4.556 -0.002 0.000 0.325 139 H C 0.606 175.908 175.328 -0.043 0.000 1.158 139 H CA 1.250 57.246 56.048 -0.087 0.000 1.134 139 H CB -1.085 28.620 29.762 -0.095 0.000 1.553 139 H HN 0.488 nan 8.280 nan 0.000 0.419 140 K N 0.663 121.071 120.400 0.014 0.000 2.373 140 K HA 0.279 4.598 4.320 -0.002 0.000 0.202 140 K C 0.720 177.341 176.600 0.035 0.000 1.025 140 K CA -0.029 56.275 56.287 0.029 0.000 1.115 140 K CB 1.095 33.605 32.500 0.017 0.000 0.858 140 K HN 0.172 nan 8.250 nan 0.000 0.525 141 L N 2.135 123.374 121.223 0.027 0.000 2.292 141 L HA 0.217 4.556 4.340 -0.002 0.000 0.284 141 L C 0.404 177.335 176.870 0.103 0.000 1.065 141 L CA -0.560 54.309 54.840 0.048 0.000 0.806 141 L CB 1.020 43.070 42.059 -0.016 0.000 1.175 141 L HN 0.100 nan 8.230 nan 0.000 0.431 142 E N 1.260 121.529 120.200 0.116 0.000 2.404 142 E HA -0.073 4.276 4.350 -0.002 0.000 0.261 142 E C -0.953 175.772 176.600 0.208 0.000 1.074 142 E CA -0.083 56.405 56.400 0.147 0.000 0.917 142 E CB 0.680 30.449 29.700 0.116 0.000 0.965 142 E HN 0.343 nan 8.360 nan 0.000 0.433 143 Y N 4.396 124.755 120.300 0.098 0.000 2.636 143 Y HA 0.080 4.629 4.550 -0.002 0.000 0.334 143 Y C -0.744 175.231 175.900 0.124 0.000 1.286 143 Y CA -0.254 57.916 58.100 0.116 0.000 1.688 143 Y CB -0.831 37.679 38.460 0.083 0.000 1.662 143 Y HN 0.490 nan 8.280 nan 0.000 0.465 144 N N 1.098 119.792 118.700 -0.010 0.000 3.179 144 N HA 0.374 5.112 4.740 -0.002 0.000 0.250 144 N C -2.383 173.217 175.510 0.151 0.000 1.507 144 N CA -1.036 52.024 53.050 0.017 0.000 0.883 144 N CB 1.252 39.774 38.487 0.058 0.000 1.435 144 N HN 0.122 nan 8.380 nan 0.000 0.532 145 Y N -0.663 119.638 120.300 0.001 0.000 2.480 145 Y HA 0.460 5.009 4.550 -0.002 0.000 0.329 145 Y C -1.247 174.660 175.900 0.011 0.000 1.127 145 Y CA -0.715 57.416 58.100 0.053 0.000 1.037 145 Y CB 1.677 40.164 38.460 0.045 0.000 1.320 145 Y HN 0.599 nan 8.280 nan 0.000 0.446 146 N N 1.221 119.793 118.700 -0.213 0.000 2.447 146 N HA 0.419 5.158 4.740 -0.002 0.000 0.271 146 N C -1.074 174.172 175.510 -0.440 0.000 1.226 146 N CA -0.355 52.513 53.050 -0.304 0.000 0.980 146 N CB 1.515 39.770 38.487 -0.387 0.000 1.206 146 N HN 0.482 nan 8.380 nan 0.000 0.558 147 S N -0.367 115.025 115.700 -0.515 0.000 2.489 147 S HA 0.439 4.908 4.470 -0.002 0.000 0.291 147 S C -0.794 173.441 174.600 -0.608 0.000 1.151 147 S CA -0.521 57.433 58.200 -0.409 0.000 1.082 147 S CB 0.548 63.634 63.200 -0.189 0.000 1.019 147 S HN 0.449 nan 8.310 nan 0.000 0.492 148 H N 0.646 119.678 119.070 -0.064 0.000 2.949 148 H HA 0.522 5.077 4.556 -0.002 0.000 0.356 148 H C -0.788 174.466 175.328 -0.123 0.000 1.212 148 H CA -1.068 54.928 56.048 -0.086 0.000 1.136 148 H CB 1.077 30.787 29.762 -0.088 0.000 1.869 148 H HN 0.379 nan 8.280 nan 0.000 0.556 149 N N 0.746 119.433 118.700 -0.020 0.000 2.417 149 N HA 0.280 5.019 4.740 -0.002 0.000 0.274 149 N C -1.245 174.014 175.510 -0.419 0.000 0.987 149 N CA -0.470 52.436 53.050 -0.241 0.000 0.912 149 N CB 2.335 40.559 38.487 -0.437 0.000 1.177 149 N HN 0.180 nan 8.380 nan 0.000 0.490 150 V N 3.712 123.352 119.914 -0.457 0.000 2.328 150 V HA 0.290 4.409 4.120 -0.002 0.000 0.278 150 V C -0.724 175.166 176.094 -0.340 0.000 1.021 150 V CA -0.620 61.402 62.300 -0.463 0.000 0.838 150 V CB -0.239 31.231 31.823 -0.587 0.000 0.999 150 V HN 0.456 nan 8.190 nan 0.000 0.447 151 Y N 5.285 125.628 120.300 0.072 0.000 2.327 151 Y HA 0.596 5.145 4.550 -0.002 0.000 0.336 151 Y C 0.334 176.235 175.900 0.001 0.000 1.035 151 Y CA -0.477 57.648 58.100 0.041 0.000 1.165 151 Y CB 1.014 39.494 38.460 0.032 0.000 1.181 151 Y HN 0.442 nan 8.280 nan 0.000 0.494 152 I N 5.082 125.652 120.570 0.000 0.000 2.474 152 I HA 0.525 4.694 4.170 -0.002 0.000 0.294 152 I C -0.526 175.559 176.117 -0.054 0.000 1.005 152 I CA -0.672 60.568 61.300 -0.100 0.000 1.113 152 I CB 1.575 39.369 38.000 -0.344 0.000 1.289 152 I HN 0.511 nan 8.210 nan 0.000 0.436 153 M N 3.999 123.593 119.600 -0.010 0.000 2.593 153 M HA 0.631 5.110 4.480 -0.002 0.000 0.290 153 M C -0.493 175.797 176.300 -0.017 0.000 1.244 153 M CA -0.758 54.554 55.300 0.021 0.000 0.857 153 M CB 2.211 34.830 32.600 0.032 0.000 1.738 153 M HN 0.578 nan 8.290 nan 0.000 0.461 154 A N 0.842 123.664 122.820 0.005 0.000 2.407 154 A HA 0.338 4.656 4.320 -0.002 0.000 0.248 154 A C -0.584 176.973 177.584 -0.045 0.000 1.082 154 A CA 0.107 52.124 52.037 -0.033 0.000 0.785 154 A CB 0.045 19.051 19.000 0.009 0.000 1.020 154 A HN 0.781 nan 8.150 nan 0.000 0.489 155 D N 1.328 121.680 120.400 -0.082 0.000 2.412 155 D HA 0.244 4.882 4.640 -0.002 0.000 0.276 155 D C 0.737 177.011 176.300 -0.044 0.000 1.196 155 D CA -0.303 53.662 54.000 -0.058 0.000 0.905 155 D CB 0.347 41.101 40.800 -0.076 0.000 1.081 155 D HN 0.528 nan 8.370 nan 0.000 0.502 156 K N 0.786 121.175 120.400 -0.019 0.000 2.147 156 K HA -0.132 4.187 4.320 -0.002 0.000 0.205 156 K C 1.623 178.223 176.600 -0.000 0.000 1.049 156 K CA 0.989 57.273 56.287 -0.005 0.000 0.936 156 K CB 0.297 32.800 32.500 0.005 0.000 0.722 156 K HN 0.461 nan 8.250 nan 0.000 0.446 157 Q N 0.697 120.497 119.800 -0.001 0.000 2.291 157 Q HA -0.112 4.227 4.340 -0.002 0.000 0.206 157 Q C 0.971 176.975 176.000 0.007 0.000 0.976 157 Q CA 1.097 56.903 55.803 0.004 0.000 0.875 157 Q CB 0.051 28.791 28.738 0.004 0.000 0.927 157 Q HN 0.256 nan 8.270 nan 0.000 0.450 158 K N 0.157 120.557 120.400 0.000 0.000 2.414 158 K HA 0.095 4.414 4.320 -0.002 0.000 0.204 158 K C -0.112 176.499 176.600 0.018 0.000 1.026 158 K CA -0.225 56.067 56.287 0.008 0.000 1.108 158 K CB 0.445 32.944 32.500 -0.002 0.000 0.855 158 K HN 0.017 nan 8.250 nan 0.000 0.517 159 N N 1.170 119.881 118.700 0.019 0.000 2.727 159 N HA -0.180 4.559 4.740 -0.002 0.000 0.249 159 N C -0.448 175.101 175.510 0.065 0.000 1.048 159 N CA 1.079 54.159 53.050 0.050 0.000 0.714 159 N CB -0.885 37.647 38.487 0.076 0.000 0.959 159 N HN 0.544 nan 8.380 nan 0.000 0.544 160 G N -1.120 107.630 108.800 -0.083 0.000 2.976 160 G HA2 0.748 4.707 3.960 -0.002 0.000 0.276 160 G HA3 0.748 4.707 3.960 -0.002 0.000 0.276 160 G C -0.660 173.926 174.900 -0.524 0.000 1.207 160 G CA -0.253 44.618 45.100 -0.382 0.000 0.803 160 G HN 0.577 nan 8.290 nan 0.000 0.572 161 I N -2.776 117.394 120.570 -0.667 0.000 2.969 161 I HA 0.784 4.953 4.170 -0.002 0.000 0.307 161 I C -1.349 174.616 176.117 -0.253 0.000 1.149 161 I CA -1.177 59.841 61.300 -0.470 0.000 1.008 161 I CB 2.662 40.278 38.000 -0.640 0.000 1.232 161 I HN 0.239 nan 8.210 nan 0.000 0.435 162 K N 3.122 123.447 120.400 -0.126 0.000 2.270 162 K HA 0.796 5.115 4.320 -0.002 0.000 0.255 162 K C -1.502 175.113 176.600 0.026 0.000 0.936 162 K CA -0.807 55.467 56.287 -0.022 0.000 0.809 162 K CB 2.821 35.329 32.500 0.013 0.000 1.131 162 K HN 0.478 nan 8.250 nan 0.000 0.427 163 V N 2.742 122.712 119.914 0.092 0.000 2.841 163 V HA 0.457 4.576 4.120 -0.002 0.000 0.310 163 V C -0.835 175.370 176.094 0.185 0.000 1.090 163 V CA -1.012 61.388 62.300 0.167 0.000 0.930 163 V CB 2.101 34.063 31.823 0.231 0.000 1.014 163 V HN 0.820 nan 8.190 nan 0.000 0.425 164 N N 3.501 122.337 118.700 0.226 0.000 2.308 164 N HA 0.776 5.515 4.740 -0.002 0.000 0.283 164 N C -1.452 174.235 175.510 0.295 0.000 1.105 164 N CA -0.289 52.786 53.050 0.043 0.000 0.840 164 N CB 3.237 41.675 38.487 -0.082 0.000 1.633 164 N HN 0.680 nan 8.380 nan 0.000 0.476 165 F N -1.517 118.380 119.950 -0.089 0.000 2.807 165 F HA 0.503 5.029 4.527 -0.002 0.000 0.316 165 F C -1.660 174.069 175.800 -0.118 0.000 1.162 165 F CA -1.123 56.849 58.000 -0.047 0.000 0.910 165 F CB 1.145 40.094 39.000 -0.085 0.000 1.314 165 F HN 0.047 nan 8.300 nan 0.000 0.454 166 K N 2.536 122.975 120.400 0.065 0.000 2.307 166 K HA 0.594 4.913 4.320 -0.002 0.000 0.263 166 K C -1.190 175.341 176.600 -0.115 0.000 0.973 166 K CA -0.752 55.507 56.287 -0.047 0.000 0.846 166 K CB 1.913 34.417 32.500 0.008 0.000 1.100 166 K HN 0.437 nan 8.250 nan 0.000 0.438 167 I N 3.244 123.639 120.570 -0.291 0.000 2.396 167 I HA 0.264 4.433 4.170 -0.002 0.000 0.292 167 I C 0.211 176.125 176.117 -0.339 0.000 0.999 167 I CA -0.587 60.353 61.300 -0.600 0.000 1.310 167 I CB 1.270 38.889 38.000 -0.634 0.000 1.404 167 I HN 0.472 nan 8.210 nan 0.000 0.496 168 R N 5.398 125.819 120.500 -0.133 0.000 2.288 168 R HA 0.368 4.707 4.340 -0.002 0.000 0.326 168 R C -0.768 175.426 176.300 -0.176 0.000 0.959 168 R CA -0.657 55.395 56.100 -0.078 0.000 0.834 168 R CB 1.051 31.370 30.300 0.031 0.000 1.157 168 R HN 0.469 nan 8.270 nan 0.000 0.470 169 H N 2.179 121.262 119.070 0.022 0.000 2.594 169 H HA 0.179 4.734 4.556 -0.002 0.000 0.304 169 H C -0.144 175.202 175.328 0.031 0.000 1.068 169 H CA -0.791 55.268 56.048 0.017 0.000 1.308 169 H CB 0.937 30.755 29.762 0.092 0.000 1.409 169 H HN 0.337 nan 8.280 nan 0.000 0.460 170 N N 3.146 121.925 118.700 0.132 0.000 2.454 170 N HA 0.049 4.788 4.740 -0.002 0.000 0.260 170 N C 0.337 175.907 175.510 0.101 0.000 1.218 170 N CA 0.150 53.255 53.050 0.092 0.000 0.904 170 N CB 0.787 39.315 38.487 0.067 0.000 1.065 170 N HN 0.467 nan 8.380 nan 0.000 0.462 171 I N 1.072 121.690 120.570 0.081 0.000 2.499 171 I HA 0.071 4.240 4.170 -0.002 0.000 0.296 171 I C 1.818 177.969 176.117 0.058 0.000 0.992 171 I CA -0.550 60.791 61.300 0.068 0.000 1.297 171 I CB 1.182 39.218 38.000 0.061 0.000 1.410 171 I HN 0.609 nan 8.210 nan 0.000 0.507 172 E N 2.629 122.861 120.200 0.054 0.000 2.401 172 E HA -0.236 4.113 4.350 -0.002 0.000 0.199 172 E C 0.444 177.068 176.600 0.039 0.000 1.023 172 E CA 1.168 57.597 56.400 0.049 0.000 0.859 172 E CB -0.212 29.516 29.700 0.047 0.000 0.780 172 E HN 0.777 nan 8.360 nan 0.000 0.523 173 D N -0.409 120.013 120.400 0.036 0.000 2.349 173 D HA 0.105 4.744 4.640 -0.002 0.000 0.214 173 D C 1.340 177.657 176.300 0.029 0.000 1.063 173 D CA 0.504 54.522 54.000 0.030 0.000 0.847 173 D CB 0.520 41.337 40.800 0.027 0.000 0.933 173 D HN 0.321 nan 8.370 nan 0.000 0.513 174 G N -0.583 108.236 108.800 0.032 0.000 2.213 174 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.236 174 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.236 174 G C 0.455 175.373 174.900 0.030 0.000 0.991 174 G CA 0.306 45.423 45.100 0.029 0.000 0.629 174 G HN 0.601 nan 8.290 nan 0.000 0.517 175 S N -1.302 114.419 115.700 0.034 0.000 2.632 175 S HA 0.743 5.212 4.470 -0.002 0.000 0.267 175 S C 0.143 174.770 174.600 0.046 0.000 1.193 175 S CA 0.402 58.624 58.200 0.036 0.000 1.003 175 S CB 1.552 64.773 63.200 0.035 0.000 1.073 175 S HN 1.494 nan 8.310 nan 0.000 0.553 176 V N 1.626 121.570 119.914 0.050 0.000 2.709 176 V HA 0.599 4.718 4.120 -0.002 0.000 0.308 176 V C -1.396 174.749 176.094 0.085 0.000 1.062 176 V CA -0.590 61.748 62.300 0.064 0.000 0.901 176 V CB 1.874 33.724 31.823 0.044 0.000 1.003 176 V HN 0.922 nan 8.190 nan 0.000 0.425 177 Q N 4.925 124.804 119.800 0.132 0.000 2.398 177 Q HA 0.502 4.841 4.340 -0.002 0.000 0.251 177 Q C -1.058 175.056 176.000 0.191 0.000 0.999 177 Q CA -0.209 55.703 55.803 0.181 0.000 0.874 177 Q CB 1.392 30.273 28.738 0.238 0.000 1.215 177 Q HN 0.833 nan 8.270 nan 0.000 0.470 178 L N 3.288 124.587 121.223 0.126 0.000 2.397 178 L HA 0.702 5.041 4.340 -0.002 0.000 0.271 178 L C -0.946 175.958 176.870 0.057 0.000 1.148 178 L CA 0.323 55.200 54.840 0.061 0.000 0.825 178 L CB 1.080 43.158 42.059 0.031 0.000 1.117 178 L HN 0.732 nan 8.230 nan 0.000 0.456 179 A N 4.391 127.174 122.820 -0.063 0.000 2.545 179 A HA 0.404 4.723 4.320 -0.002 0.000 0.300 179 A C -1.030 176.478 177.584 -0.127 0.000 1.252 179 A CA -0.715 51.166 52.037 -0.260 0.000 0.753 179 A CB 0.020 18.803 19.000 -0.362 0.000 1.144 179 A HN 0.712 nan 8.150 nan 0.000 0.457 180 D N 2.139 122.474 120.400 -0.108 0.000 2.317 180 D HA 0.248 4.887 4.640 -0.002 0.000 0.252 180 D C -0.653 175.561 176.300 -0.144 0.000 1.174 180 D CA 0.720 54.681 54.000 -0.065 0.000 0.866 180 D CB 0.686 41.525 40.800 0.065 0.000 1.127 180 D HN 0.547 nan 8.370 nan 0.000 0.467 181 H N 1.603 120.318 119.070 -0.592 0.000 2.476 181 H HA 0.276 4.831 4.556 -0.002 0.000 0.328 181 H C -0.750 174.149 175.328 -0.715 0.000 1.073 181 H CA -0.266 55.373 56.048 -0.682 0.000 1.229 181 H CB 0.528 29.473 29.762 -1.361 0.000 1.432 181 H HN 0.290 nan 8.280 nan 0.000 0.477 182 Y N 1.642 121.886 120.300 -0.094 0.000 2.335 182 Y HA 0.341 4.890 4.550 -0.002 0.000 0.338 182 Y C 0.143 176.049 175.900 0.010 0.000 0.977 182 Y CA -0.609 57.488 58.100 -0.005 0.000 1.114 182 Y CB 1.609 40.104 38.460 0.057 0.000 1.182 182 Y HN 0.541 nan 8.280 nan 0.000 0.463 183 Q N 3.442 123.343 119.800 0.168 0.000 2.389 183 Q HA 0.464 4.802 4.340 -0.002 0.000 0.277 183 Q C -1.781 174.292 176.000 0.122 0.000 1.082 183 Q CA -0.948 54.950 55.803 0.157 0.000 0.810 183 Q CB 2.700 31.572 28.738 0.222 0.000 1.374 183 Q HN 0.787 nan 8.270 nan 0.000 0.422 184 Q N 2.912 122.769 119.800 0.096 0.000 2.359 184 Q HA 0.522 4.861 4.340 -0.002 0.000 0.274 184 Q C -1.771 174.246 176.000 0.028 0.000 1.074 184 Q CA -0.658 55.167 55.803 0.036 0.000 0.810 184 Q CB 1.828 30.589 28.738 0.038 0.000 1.342 184 Q HN 0.693 nan 8.270 nan 0.000 0.427 185 N N 1.429 120.080 118.700 -0.081 0.000 2.296 185 N HA 0.496 5.235 4.740 -0.002 0.000 0.294 185 N C -1.736 173.716 175.510 -0.096 0.000 1.033 185 N CA -0.383 52.630 53.050 -0.062 0.000 0.839 185 N CB 2.556 40.915 38.487 -0.213 0.000 1.395 185 N HN 0.520 nan 8.380 nan 0.000 0.479 186 T N 1.384 116.021 114.554 0.138 0.000 2.893 186 T HA 0.568 4.917 4.350 -0.002 0.000 0.293 186 T C -2.853 172.049 174.700 0.337 0.000 1.027 186 T CA -2.113 60.097 62.100 0.184 0.000 0.988 186 T CB 1.128 70.065 68.868 0.115 0.000 1.043 186 T HN 0.218 nan 8.240 nan 0.000 0.461 187 P HA 0.294 nan 4.420 nan 0.000 0.271 187 P C 0.621 178.026 177.300 0.175 0.000 1.218 187 P CA -0.145 63.118 63.100 0.272 0.000 0.780 187 P CB 0.933 32.746 31.700 0.190 0.000 0.901 188 I N 0.564 121.220 120.570 0.142 0.000 2.480 188 I HA 0.031 4.200 4.170 -0.002 0.000 0.251 188 I C 1.669 177.827 176.117 0.068 0.000 1.124 188 I CA 0.843 62.199 61.300 0.094 0.000 1.444 188 I CB -0.517 37.526 38.000 0.072 0.000 1.098 188 I HN 0.423 nan 8.210 nan 0.000 0.428 189 G N 0.595 109.431 108.800 0.060 0.000 2.580 189 G HA2 0.080 4.039 3.960 -0.002 0.000 0.278 189 G HA3 0.080 4.039 3.960 -0.002 0.000 0.278 189 G C 0.098 175.023 174.900 0.042 0.000 1.212 189 G CA -0.053 45.072 45.100 0.041 0.000 0.939 189 G HN 0.361 nan 8.290 nan 0.000 0.513 190 D N -0.676 119.742 120.400 0.030 0.000 2.402 190 D HA 0.153 4.792 4.640 -0.002 0.000 0.216 190 D C 1.044 177.357 176.300 0.022 0.000 1.128 190 D CA -0.139 53.879 54.000 0.030 0.000 0.833 190 D CB -0.070 40.745 40.800 0.025 0.000 0.971 190 D HN 0.451 nan 8.370 nan 0.000 0.503 191 G N 1.529 110.339 108.800 0.015 0.000 2.634 191 G HA2 0.400 4.359 3.960 -0.002 0.000 0.255 191 G HA3 0.400 4.359 3.960 -0.002 0.000 0.255 191 G C -2.118 172.784 174.900 0.003 0.000 1.205 191 G CA -0.854 44.249 45.100 0.004 0.000 0.884 191 G HN 0.083 nan 8.290 nan 0.000 0.549 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C -0.071 177.215 177.300 -0.023 0.000 1.218 192 P CA -0.172 62.925 63.100 -0.006 0.000 0.780 192 P CB 1.262 32.954 31.700 -0.014 0.000 0.901 193 V N -0.347 119.562 119.914 -0.009 0.000 3.126 193 V HA 0.527 4.646 4.120 -0.002 0.000 0.314 193 V C -0.355 175.732 176.094 -0.012 0.000 1.138 193 V CA -1.313 60.964 62.300 -0.039 0.000 1.034 193 V CB 1.629 33.457 31.823 0.008 0.000 1.075 193 V HN 0.263 nan 8.190 nan 0.000 0.442 194 L N 2.553 123.753 121.223 -0.039 0.000 2.283 194 L HA 0.442 4.780 4.340 -0.002 0.000 0.287 194 L C -0.448 176.461 176.870 0.064 0.000 1.073 194 L CA -0.199 54.617 54.840 -0.041 0.000 0.822 194 L CB 0.734 42.715 42.059 -0.129 0.000 1.186 194 L HN 0.496 nan 8.230 nan 0.000 0.436 195 L N 6.651 127.898 121.223 0.040 0.000 2.278 195 L HA 0.402 4.741 4.340 -0.002 0.000 0.287 195 L C -1.854 175.054 176.870 0.063 0.000 1.072 195 L CA -1.654 53.218 54.840 0.053 0.000 0.819 195 L CB 0.715 42.795 42.059 0.035 0.000 1.176 195 L HN 0.396 nan 8.230 nan 0.000 0.435 196 P HA 0.233 nan 4.420 nan 0.000 0.284 196 P C -0.969 176.526 177.300 0.326 0.000 1.258 196 P CA -0.669 62.624 63.100 0.321 0.000 0.824 196 P CB 1.440 33.390 31.700 0.417 0.000 1.038 197 D N 1.000 121.670 120.400 0.450 0.000 2.360 197 D HA 0.078 4.717 4.640 -0.002 0.000 0.242 197 D C 0.217 176.656 176.300 0.233 0.000 1.184 197 D CA 0.203 54.332 54.000 0.215 0.000 0.930 197 D CB 0.438 41.304 40.800 0.110 0.000 1.161 197 D HN 0.277 nan 8.370 nan 0.000 0.447 198 N N 1.800 120.599 118.700 0.165 0.000 2.412 198 N HA 0.007 4.746 4.740 -0.002 0.000 0.258 198 N C 0.151 175.807 175.510 0.245 0.000 1.236 198 N CA 0.649 53.800 53.050 0.169 0.000 0.882 198 N CB 0.226 38.784 38.487 0.117 0.000 1.066 198 N HN 0.464 nan 8.380 nan 0.000 0.465 199 H N -0.668 118.482 119.070 0.134 0.000 2.883 199 H HA 0.399 4.953 4.556 -0.002 0.000 0.277 199 H C -1.335 174.129 175.328 0.227 0.000 1.451 199 H CA -0.881 55.248 56.048 0.135 0.000 1.157 199 H CB 0.732 30.492 29.762 -0.003 0.000 1.851 199 H HN 0.536 nan 8.280 nan 0.000 0.566 200 Y N -0.336 119.948 120.300 -0.028 0.000 2.615 200 Y HA 0.705 5.254 4.550 -0.002 0.000 0.341 200 Y C -1.765 174.041 175.900 -0.157 0.000 1.089 200 Y CA -1.431 56.529 58.100 -0.234 0.000 1.049 200 Y CB 1.630 39.827 38.460 -0.438 0.000 1.296 200 Y HN 0.501 nan 8.280 nan 0.000 0.470 201 L N 2.577 123.703 121.223 -0.162 0.000 2.322 201 L HA 0.539 4.878 4.340 -0.002 0.000 0.281 201 L C -0.089 176.728 176.870 -0.090 0.000 1.014 201 L CA -1.004 53.725 54.840 -0.185 0.000 0.815 201 L CB 1.951 43.944 42.059 -0.112 0.000 1.247 201 L HN 0.789 nan 8.230 nan 0.000 0.421 202 S N 1.783 117.424 115.700 -0.098 0.000 2.475 202 S HA 0.558 5.027 4.470 -0.002 0.000 0.281 202 S C -0.134 174.423 174.600 -0.073 0.000 1.198 202 S CA -0.490 57.699 58.200 -0.017 0.000 1.063 202 S CB 0.565 63.771 63.200 0.010 0.000 0.972 202 S HN 0.698 nan 8.310 nan 0.000 0.486 203 T N 2.383 116.878 114.554 -0.099 0.000 2.887 203 T HA 0.716 5.064 4.350 -0.002 0.000 0.288 203 T C -0.928 173.706 174.700 -0.110 0.000 1.021 203 T CA -0.876 61.105 62.100 -0.198 0.000 1.000 203 T CB 1.514 70.233 68.868 -0.247 0.000 1.034 203 T HN 0.783 nan 8.240 nan 0.000 0.467 204 Q N 0.933 120.678 119.800 -0.091 0.000 2.345 204 Q HA 0.746 5.085 4.340 -0.002 0.000 0.275 204 Q C -1.678 174.347 176.000 0.042 0.000 1.063 204 Q CA -0.954 54.854 55.803 0.009 0.000 0.819 204 Q CB 2.200 30.959 28.738 0.035 0.000 1.356 204 Q HN 0.611 nan 8.270 nan 0.000 0.418 205 S N 0.437 116.187 115.700 0.084 0.000 2.546 205 S HA 0.896 5.365 4.470 -0.002 0.000 0.274 205 S C -1.542 173.099 174.600 0.068 0.000 1.121 205 S CA -0.577 57.650 58.200 0.043 0.000 0.887 205 S CB 1.924 65.092 63.200 -0.053 0.000 1.094 205 S HN 0.845 nan 8.310 nan 0.000 0.474 206 A N 2.605 125.439 122.820 0.024 0.000 2.343 206 A HA 0.806 5.125 4.320 -0.002 0.000 0.308 206 A C -1.048 176.515 177.584 -0.035 0.000 1.092 206 A CA -0.645 51.403 52.037 0.019 0.000 0.751 206 A CB 0.581 19.607 19.000 0.044 0.000 1.203 206 A HN 0.742 nan 8.150 nan 0.000 0.452 207 L N 2.332 123.502 121.223 -0.088 0.000 2.322 207 L HA 0.756 5.095 4.340 -0.002 0.000 0.279 207 L C 0.524 177.379 176.870 -0.025 0.000 1.036 207 L CA -0.405 54.320 54.840 -0.191 0.000 0.807 207 L CB 1.738 43.423 42.059 -0.624 0.000 1.226 207 L HN 0.907 nan 8.230 nan 0.000 0.433 208 S N 1.398 117.169 115.700 0.118 0.000 2.705 208 S HA 0.693 5.162 4.470 -0.002 0.000 0.280 208 S C -1.254 173.471 174.600 0.208 0.000 1.174 208 S CA -1.136 57.191 58.200 0.211 0.000 0.823 208 S CB 2.571 65.832 63.200 0.103 0.000 1.162 208 S HN 0.388 nan 8.310 nan 0.000 0.487 209 K N 0.876 121.352 120.400 0.126 0.000 2.318 209 K HA 0.488 4.807 4.320 -0.002 0.000 0.249 209 K C -1.632 175.092 176.600 0.207 0.000 0.942 209 K CA -0.541 55.818 56.287 0.120 0.000 0.808 209 K CB 1.756 34.242 32.500 -0.024 0.000 1.189 209 K HN 0.803 nan 8.250 nan 0.000 0.428 210 D N 3.195 123.812 120.400 0.363 0.000 2.316 210 D HA 0.147 4.786 4.640 -0.002 0.000 0.245 210 D C -1.498 174.822 176.300 0.032 0.000 1.171 210 D CA -2.101 51.940 54.000 0.068 0.000 0.856 210 D CB 1.231 41.959 40.800 -0.121 0.000 1.090 210 D HN 0.066 nan 8.370 nan 0.000 0.476 211 P HA -0.094 nan 4.420 nan 0.000 0.220 211 P C 0.402 177.694 177.300 -0.013 0.000 1.148 211 P CA 0.727 63.835 63.100 0.013 0.000 0.803 211 P CB 0.394 32.098 31.700 0.007 0.000 0.782 212 N N -0.383 118.291 118.700 -0.043 0.000 2.336 212 N HA -0.005 4.734 4.740 -0.002 0.000 0.189 212 N C 0.375 175.833 175.510 -0.087 0.000 1.113 212 N CA 0.349 53.367 53.050 -0.054 0.000 0.858 212 N CB -0.013 38.441 38.487 -0.054 0.000 0.970 212 N HN 0.218 nan 8.380 nan 0.000 0.471 213 E N 1.029 121.139 120.200 -0.150 0.000 2.130 213 E HA 0.189 4.538 4.350 -0.002 0.000 0.284 213 E C 0.211 176.743 176.600 -0.114 0.000 1.018 213 E CA -0.036 56.212 56.400 -0.253 0.000 0.817 213 E CB 0.835 30.103 29.700 -0.720 0.000 1.078 213 E HN -0.065 nan 8.360 nan 0.000 0.396 214 K N 2.904 123.273 120.400 -0.052 0.000 2.361 214 K HA 0.215 4.534 4.320 -0.002 0.000 0.194 214 K C 0.240 176.873 176.600 0.055 0.000 1.032 214 K CA -0.030 56.265 56.287 0.014 0.000 1.048 214 K CB 0.436 32.938 32.500 0.005 0.000 0.842 214 K HN 0.315 nan 8.250 nan 0.000 0.526 215 R N 1.527 122.058 120.500 0.051 0.000 2.679 215 R HA 0.032 4.371 4.340 -0.002 0.000 0.269 215 R C -0.202 176.244 176.300 0.243 0.000 1.076 215 R CA -0.456 55.711 56.100 0.112 0.000 1.160 215 R CB 0.273 30.625 30.300 0.087 0.000 1.054 215 R HN -0.037 nan 8.270 nan 0.000 0.507 216 D N 2.057 122.610 120.400 0.255 0.000 2.401 216 D HA 0.006 4.644 4.640 -0.002 0.000 0.254 216 D C -0.456 176.158 176.300 0.524 0.000 1.192 216 D CA 0.716 54.934 54.000 0.363 0.000 0.885 216 D CB 0.336 41.319 40.800 0.305 0.000 1.147 216 D HN 0.539 nan 8.370 nan 0.000 0.478 217 H N 1.464 120.629 119.070 0.158 0.000 2.981 217 H HA 0.489 5.045 4.556 -0.001 0.000 0.327 217 H C -1.681 173.109 175.328 -0.897 0.000 1.342 217 H CA -1.106 54.774 56.048 -0.281 0.000 1.123 217 H CB 0.837 30.524 29.762 -0.126 0.000 1.851 217 H HN 0.417 nan 8.280 nan 0.000 0.531 218 M N 2.294 121.336 119.600 -0.930 0.000 2.324 218 M HA 0.469 4.948 4.480 -0.002 0.000 0.288 218 M C -2.075 174.164 176.300 -0.101 0.000 1.097 218 M CA -0.756 54.167 55.300 -0.629 0.000 0.928 218 M CB 2.108 34.208 32.600 -0.833 0.000 1.648 218 M HN 0.390 nan 8.290 nan 0.000 0.460 219 V N 5.627 125.547 119.914 0.011 0.000 2.435 219 V HA 0.633 4.751 4.120 -0.002 0.000 0.290 219 V C -0.716 175.394 176.094 0.027 0.000 1.030 219 V CA -0.686 61.634 62.300 0.034 0.000 0.881 219 V CB 1.622 33.474 31.823 0.048 0.000 0.983 219 V HN 0.854 nan 8.190 nan 0.000 0.445 220 L N 5.777 127.013 121.223 0.022 0.000 2.408 220 L HA 0.801 5.140 4.340 -0.002 0.000 0.268 220 L C -1.709 175.136 176.870 -0.042 0.000 0.986 220 L CA -0.781 54.062 54.840 0.005 0.000 0.820 220 L CB 2.003 44.113 42.059 0.086 0.000 1.303 220 L HN 0.606 nan 8.230 nan 0.000 0.411 221 L N 3.933 125.117 121.223 -0.064 0.000 2.356 221 L HA 0.639 4.978 4.340 -0.002 0.000 0.277 221 L C -1.120 175.656 176.870 -0.156 0.000 0.996 221 L CA 0.267 55.032 54.840 -0.126 0.000 0.822 221 L CB 1.706 43.723 42.059 -0.070 0.000 1.256 221 L HN 0.725 nan 8.230 nan 0.000 0.413 222 E N 4.266 124.293 120.200 -0.289 0.000 2.356 222 E HA 0.455 4.804 4.350 -0.002 0.000 0.275 222 E C -1.799 174.537 176.600 -0.440 0.000 0.904 222 E CA -0.487 55.782 56.400 -0.219 0.000 0.757 222 E CB 2.406 32.101 29.700 -0.008 0.000 1.232 222 E HN 0.423 nan 8.360 nan 0.000 0.442 223 F N 1.345 121.269 119.950 -0.042 0.000 2.529 223 F HA 0.397 4.923 4.527 -0.002 0.000 0.320 223 F C 0.082 175.787 175.800 -0.159 0.000 1.118 223 F CA -0.622 57.381 58.000 0.005 0.000 0.915 223 F CB 1.581 40.575 39.000 -0.010 0.000 1.161 223 F HN 0.260 nan 8.300 nan 0.000 0.445 224 H N 1.550 120.703 119.070 0.138 0.000 2.744 224 H HA 0.457 5.012 4.556 -0.002 0.000 0.339 224 H C -1.218 174.107 175.328 -0.005 0.000 1.004 224 H CA -0.847 55.217 56.048 0.027 0.000 1.257 224 H CB 2.218 31.960 29.762 -0.034 0.000 1.552 224 H HN 0.465 nan 8.280 nan 0.000 0.522 225 T N 2.008 116.572 114.554 0.017 0.000 2.879 225 T HA 0.460 4.809 4.350 -0.002 0.000 0.290 225 T C 0.260 174.809 174.700 -0.252 0.000 0.993 225 T CA -0.673 61.373 62.100 -0.089 0.000 0.975 225 T CB 1.765 70.596 68.868 -0.061 0.000 0.981 225 T HN 0.714 nan 8.240 nan 0.000 0.439 226 A N 2.495 125.055 122.820 -0.433 0.000 2.351 226 A HA 0.894 5.213 4.320 -0.002 0.000 0.257 226 A C 0.311 177.602 177.584 -0.488 0.000 1.087 226 A CA -0.298 51.383 52.037 -0.593 0.000 0.798 226 A CB 0.159 18.440 19.000 -1.198 0.000 1.033 226 A HN 1.264 nan 8.150 nan 0.000 0.488 227 A N -0.585 121.886 122.820 -0.582 0.000 2.599 227 A HA 0.774 5.093 4.320 -0.002 0.000 0.290 227 A C 0.479 177.800 177.584 -0.439 0.000 1.101 227 A CA 0.031 51.742 52.037 -0.545 0.000 0.674 227 A CB 0.353 18.925 19.000 -0.713 0.000 1.277 227 A HN 2.650 nan 8.150 nan 0.000 0.419 228 G N -1.067 107.664 108.800 -0.115 0.000 2.184 228 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.206 228 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.206 228 G C 0.069 175.034 174.900 0.109 0.000 0.995 228 G CA 0.265 45.446 45.100 0.134 0.000 0.651 228 G HN 0.878 nan 8.290 nan 0.000 0.511 229 I N 0.000 120.606 120.570 0.060 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.332 61.300 0.053 0.000 1.566 229 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494