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 1z0s_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRAAVVYKTD GHVKRIEEAL KRLEVEVELF NQPSEELENF DFIVSVGGDG DATA SEQUENCE TILRILQKLK RCPPIFGINT GRVGLLTHAS PENFEVELKK AVEKFEVERF DATA SEQUENCE PRVSCSAMPD VLALNEIAVL SRKPAKMIDV ALRVDGVEVD RIRCDGFIVA DATA SEQUENCE TQIGSTGYAF SAGGPVVEPY LECFILIPIA PFRFGWKPYV VSMERKIEVI DATA SEQUENCE AEKAIVVADG QKSVDFDGEI TIEKSEFPAV FFKNEKRFRN LFGKVRSIG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.376 55.300 0.127 0.000 0.988 1 M CB 0.000 32.762 32.600 0.270 0.000 1.302 2 R N 0.965 121.513 120.500 0.080 0.000 2.534 2 R HA 0.945 5.209 4.340 -0.126 0.000 0.301 2 R C -1.487 174.854 176.300 0.068 0.000 0.961 2 R CA -0.774 55.378 56.100 0.086 0.000 0.871 2 R CB 2.082 32.411 30.300 0.048 0.000 1.170 2 R HN 0.696 nan 8.270 nan 0.000 0.446 3 A N 2.238 125.025 122.820 -0.056 0.000 2.374 3 A HA 0.792 5.037 4.320 -0.126 0.000 0.317 3 A C -0.866 176.594 177.584 -0.207 0.000 1.094 3 A CA -0.790 51.009 52.037 -0.397 0.000 0.765 3 A CB 1.824 20.224 19.000 -1.000 0.000 1.268 3 A HN 0.934 nan 8.150 nan 0.000 0.438 4 A N 1.188 123.702 122.820 -0.510 0.000 2.292 4 A HA 0.630 4.875 4.320 -0.126 0.000 0.319 4 A C -0.563 176.904 177.584 -0.196 0.000 1.206 4 A CA -0.392 51.305 52.037 -0.567 0.000 0.835 4 A CB 0.588 18.870 19.000 -1.197 0.000 1.164 4 A HN 1.125 nan 8.150 nan 0.000 0.505 5 V N 3.621 123.540 119.914 0.009 0.000 2.347 5 V HA 0.380 4.424 4.120 -0.126 0.000 0.280 5 V C -0.298 175.910 176.094 0.189 0.000 1.021 5 V CA -0.426 61.931 62.300 0.094 0.000 0.847 5 V CB 1.197 33.090 31.823 0.117 0.000 0.990 5 V HN 0.610 nan 8.190 nan 0.000 0.444 6 V N 6.586 126.571 119.914 0.118 0.000 2.417 6 V HA 0.560 4.604 4.120 -0.126 0.000 0.291 6 V C -0.741 175.427 176.094 0.123 0.000 1.024 6 V CA -0.702 61.640 62.300 0.069 0.000 0.861 6 V CB 1.236 33.029 31.823 -0.051 0.000 0.985 6 V HN 0.868 nan 8.190 nan 0.000 0.436 7 Y N 2.394 122.720 120.300 0.043 0.000 2.442 7 Y HA 0.614 5.088 4.550 -0.127 0.000 0.344 7 Y C 0.764 176.679 175.900 0.026 0.000 0.976 7 Y CA -1.352 56.766 58.100 0.030 0.000 1.040 7 Y CB 1.525 40.000 38.460 0.026 0.000 1.228 7 Y HN 0.587 nan 8.280 nan 0.000 0.451 8 K N 0.939 121.417 120.400 0.130 0.000 2.044 8 K HA 0.156 4.400 4.320 -0.126 0.000 0.204 8 K C -0.321 176.371 176.600 0.153 0.000 1.049 8 K CA 1.243 57.574 56.287 0.072 0.000 0.945 8 K CB -0.170 32.360 32.500 0.050 0.000 0.724 8 K HN 0.657 nan 8.250 nan 0.000 0.440 9 T N 1.174 115.856 114.554 0.212 0.000 2.912 9 T HA 0.036 4.310 4.350 -0.126 0.000 0.288 9 T C -0.062 174.750 174.700 0.188 0.000 1.030 9 T CA -0.627 61.586 62.100 0.189 0.000 1.020 9 T CB 1.746 70.661 68.868 0.078 0.000 1.056 9 T HN 0.261 nan 8.240 nan 0.000 0.480 10 D N 1.255 121.679 120.400 0.041 0.000 2.363 10 D HA -0.001 4.564 4.640 -0.126 0.000 0.220 10 D C 0.944 177.080 176.300 -0.273 0.000 0.994 10 D CA -0.099 53.724 54.000 -0.295 0.000 0.890 10 D CB -0.297 40.382 40.800 -0.202 0.000 0.906 10 D HN 0.673 nan 8.370 nan 0.000 0.530 11 G N -0.404 108.284 108.800 -0.187 0.000 2.398 11 G HA2 0.076 3.960 3.960 -0.126 0.000 0.246 11 G HA3 0.076 3.960 3.960 -0.126 0.000 0.246 11 G C 0.069 174.787 174.900 -0.303 0.000 1.289 11 G CA 0.079 44.991 45.100 -0.313 0.000 0.869 11 G HN 0.437 nan 8.290 nan 0.000 0.543 12 H N -0.506 118.518 119.070 -0.077 0.000 3.882 12 H HA -0.213 4.267 4.556 -0.126 0.000 0.165 12 H C 1.877 177.134 175.328 -0.118 0.000 0.896 12 H CA 1.052 57.053 56.048 -0.078 0.000 1.243 12 H CB -1.557 28.151 29.762 -0.091 0.000 0.958 12 H HN 0.357 nan 8.280 nan 0.000 0.400 13 V N 1.458 121.314 119.914 -0.097 0.000 2.307 13 V HA -0.219 3.825 4.120 -0.126 0.000 0.245 13 V C 2.480 178.524 176.094 -0.083 0.000 1.045 13 V CA 2.365 64.573 62.300 -0.153 0.000 1.024 13 V CB -0.312 31.269 31.823 -0.403 0.000 0.651 13 V HN 0.373 nan 8.190 nan 0.000 0.449 14 K N 0.431 120.786 120.400 -0.075 0.000 2.103 14 K HA -0.222 4.022 4.320 -0.126 0.000 0.207 14 K C 2.299 178.918 176.600 0.031 0.000 1.048 14 K CA 1.816 58.087 56.287 -0.027 0.000 0.930 14 K CB -0.316 32.165 32.500 -0.032 0.000 0.716 14 K HN 0.549 nan 8.250 nan 0.000 0.444 15 R N 1.193 121.734 120.500 0.069 0.000 2.115 15 R HA -0.028 4.236 4.340 -0.126 0.000 0.226 15 R C 2.043 178.489 176.300 0.243 0.000 1.100 15 R CA 1.042 57.236 56.100 0.158 0.000 0.980 15 R CB -0.378 30.054 30.300 0.220 0.000 0.875 15 R HN 0.092 nan 8.270 nan 0.000 0.445 16 I N 1.627 122.274 120.570 0.128 0.000 2.315 16 I HA -0.188 3.907 4.170 -0.126 0.000 0.248 16 I C 2.814 179.006 176.117 0.124 0.000 1.117 16 I CA 1.335 62.686 61.300 0.086 0.000 1.404 16 I CB -0.377 37.528 38.000 -0.158 0.000 1.071 16 I HN 0.364 nan 8.210 nan 0.000 0.419 17 E N 1.561 121.804 120.200 0.072 0.000 2.077 17 E HA -0.256 4.018 4.350 -0.126 0.000 0.193 17 E C 1.885 178.531 176.600 0.077 0.000 0.989 17 E CA 1.500 57.938 56.400 0.063 0.000 0.800 17 E CB 0.002 29.720 29.700 0.031 0.000 0.746 17 E HN 0.536 nan 8.360 nan 0.000 0.452 18 E N 0.092 120.341 120.200 0.081 0.000 2.110 18 E HA -0.153 4.121 4.350 -0.126 0.000 0.193 18 E C 2.019 178.669 176.600 0.083 0.000 0.988 18 E CA 0.878 57.322 56.400 0.072 0.000 0.804 18 E CB -0.101 29.638 29.700 0.065 0.000 0.745 18 E HN 0.341 nan 8.360 nan 0.000 0.458 19 A N 1.002 123.900 122.820 0.129 0.000 1.898 19 A HA -0.144 4.100 4.320 -0.126 0.000 0.216 19 A C 2.154 179.796 177.584 0.097 0.000 1.181 19 A CA 0.980 53.087 52.037 0.115 0.000 0.620 19 A CB -0.515 18.618 19.000 0.223 0.000 0.819 19 A HN 0.122 nan 8.150 nan 0.000 0.442 20 L N -0.766 120.531 121.223 0.122 0.000 2.056 20 L HA -0.151 4.113 4.340 -0.126 0.000 0.207 20 L C 2.597 179.523 176.870 0.094 0.000 1.078 20 L CA 1.570 56.482 54.840 0.121 0.000 0.749 20 L CB -0.375 41.762 42.059 0.130 0.000 0.901 20 L HN 0.351 nan 8.230 nan 0.000 0.433 21 K N 0.257 120.702 120.400 0.075 0.000 2.103 21 K HA -0.197 4.048 4.320 -0.126 0.000 0.207 21 K C 2.245 178.873 176.600 0.048 0.000 1.048 21 K CA 1.445 57.766 56.287 0.057 0.000 0.930 21 K CB 0.020 32.548 32.500 0.047 0.000 0.716 21 K HN 0.267 nan 8.250 nan 0.000 0.444 22 R N 0.054 120.579 120.500 0.043 0.000 2.189 22 R HA 0.005 4.269 4.340 -0.126 0.000 0.218 22 R C 1.791 178.107 176.300 0.026 0.000 1.074 22 R CA 0.574 56.691 56.100 0.027 0.000 0.991 22 R CB 0.017 30.326 30.300 0.014 0.000 0.883 22 R HN 0.162 nan 8.270 nan 0.000 0.457 23 L N 0.706 121.954 121.223 0.041 0.000 2.612 23 L HA 0.077 4.342 4.340 -0.126 0.000 0.230 23 L C 0.032 176.941 176.870 0.065 0.000 1.140 23 L CA 0.269 55.136 54.840 0.045 0.000 0.896 23 L CB -0.197 41.893 42.059 0.053 0.000 1.065 23 L HN 0.199 nan 8.230 nan 0.000 0.447 24 E N -0.548 119.688 120.200 0.060 0.000 2.637 24 E HA -0.185 4.089 4.350 -0.126 0.000 0.265 24 E C -0.445 176.204 176.600 0.082 0.000 1.073 24 E CA 0.025 56.460 56.400 0.059 0.000 0.778 24 E CB -1.153 28.575 29.700 0.045 0.000 1.362 24 E HN 0.193 nan 8.360 nan 0.000 0.413 25 V N 1.180 121.158 119.914 0.105 0.000 2.394 25 V HA 0.157 4.201 4.120 -0.126 0.000 0.282 25 V C 0.624 176.770 176.094 0.087 0.000 1.031 25 V CA -0.327 62.050 62.300 0.128 0.000 0.881 25 V CB 1.638 33.587 31.823 0.211 0.000 0.982 25 V HN 0.121 nan 8.190 nan 0.000 0.451 26 E N 2.751 122.996 120.200 0.075 0.000 2.373 26 E HA 0.411 4.685 4.350 -0.126 0.000 0.267 26 E C -0.976 175.673 176.600 0.081 0.000 1.032 26 E CA -0.213 56.229 56.400 0.069 0.000 0.889 26 E CB 1.583 31.321 29.700 0.064 0.000 0.984 26 E HN 0.440 nan 8.360 nan 0.000 0.425 27 V N 2.530 122.494 119.914 0.083 0.000 2.656 27 V HA 0.299 4.344 4.120 -0.126 0.000 0.307 27 V C -0.390 175.769 176.094 0.108 0.000 1.051 27 V CA -0.702 61.646 62.300 0.081 0.000 0.893 27 V CB 1.844 33.699 31.823 0.053 0.000 0.999 27 V HN 0.681 nan 8.190 nan 0.000 0.426 28 E N 3.584 123.866 120.200 0.138 0.000 2.248 28 E HA 0.639 4.913 4.350 -0.126 0.000 0.267 28 E C -1.585 175.034 176.600 0.030 0.000 0.877 28 E CA -0.687 55.767 56.400 0.089 0.000 0.759 28 E CB 1.760 31.604 29.700 0.240 0.000 1.182 28 E HN 0.629 nan 8.360 nan 0.000 0.418 29 L N 4.263 125.451 121.223 -0.058 0.000 2.307 29 L HA 0.490 4.754 4.340 -0.126 0.000 0.282 29 L C -0.824 175.943 176.870 -0.171 0.000 1.051 29 L CA -0.696 54.177 54.840 0.056 0.000 0.804 29 L CB 0.608 42.752 42.059 0.141 0.000 1.197 29 L HN 0.547 nan 8.230 nan 0.000 0.431 30 F N 1.538 121.482 119.950 -0.011 0.000 2.507 30 F HA 0.248 4.700 4.527 -0.126 0.000 0.328 30 F C 0.866 176.374 175.800 -0.487 0.000 1.136 30 F CA -0.926 56.976 58.000 -0.164 0.000 0.930 30 F CB 1.331 40.226 39.000 -0.175 0.000 1.166 30 F HN 0.506 nan 8.300 nan 0.000 0.436 31 N N 1.828 120.265 118.700 -0.438 0.000 2.463 31 N HA -0.063 4.601 4.740 -0.126 0.000 0.181 31 N C -0.407 174.887 175.510 -0.360 0.000 1.078 31 N CA 0.389 52.970 53.050 -0.782 0.000 0.902 31 N CB 0.092 38.304 38.487 -0.459 0.000 0.970 31 N HN 0.769 nan 8.380 nan 0.000 0.451 32 Q N -1.021 118.691 119.800 -0.147 0.000 2.377 32 Q HA 0.550 4.814 4.340 -0.126 0.000 0.279 32 Q C -3.188 172.806 176.000 -0.011 0.000 1.049 32 Q CA -1.912 53.846 55.803 -0.075 0.000 0.825 32 Q CB 2.157 30.867 28.738 -0.047 0.000 1.401 32 Q HN -0.101 nan 8.270 nan 0.000 0.404 33 P HA 0.080 nan 4.420 nan 0.000 0.272 33 P C -0.723 176.538 177.300 -0.066 0.000 1.223 33 P CA 0.074 63.107 63.100 -0.111 0.000 0.784 33 P CB 1.294 32.930 31.700 -0.108 0.000 0.923 34 S N -0.505 115.125 115.700 -0.116 0.000 2.638 34 S HA 0.243 4.637 4.470 -0.126 0.000 0.274 34 S C 0.750 175.305 174.600 -0.075 0.000 1.157 34 S CA -0.736 57.438 58.200 -0.044 0.000 0.826 34 S CB 1.304 64.540 63.200 0.060 0.000 1.139 34 S HN 0.378 nan 8.310 nan 0.000 0.474 35 E N 0.515 120.697 120.200 -0.031 0.000 2.333 35 E HA -0.140 4.134 4.350 -0.126 0.000 0.198 35 E C 1.397 177.994 176.600 -0.005 0.000 1.007 35 E CA 0.847 57.229 56.400 -0.031 0.000 0.845 35 E CB -0.087 29.599 29.700 -0.022 0.000 0.766 35 E HN 0.754 nan 8.360 nan 0.000 0.507 36 E N 0.868 121.090 120.200 0.037 0.000 2.209 36 E HA -0.184 4.090 4.350 -0.126 0.000 0.196 36 E C 1.883 178.580 176.600 0.162 0.000 0.993 36 E CA 0.432 56.904 56.400 0.121 0.000 0.819 36 E CB -0.006 29.847 29.700 0.255 0.000 0.745 36 E HN 0.307 nan 8.360 nan 0.000 0.477 37 L N 0.691 121.894 121.223 -0.033 0.000 2.261 37 L HA -0.200 4.064 4.340 -0.126 0.000 0.216 37 L C 2.113 179.060 176.870 0.127 0.000 1.114 37 L CA 1.081 55.880 54.840 -0.069 0.000 0.777 37 L CB -0.371 41.497 42.059 -0.320 0.000 0.910 37 L HN 0.151 nan 8.230 nan 0.000 0.440 38 E N 0.121 120.359 120.200 0.063 0.000 2.267 38 E HA -0.184 4.090 4.350 -0.126 0.000 0.197 38 E C 1.207 177.850 176.600 0.072 0.000 0.998 38 E CA 0.766 57.197 56.400 0.051 0.000 0.830 38 E CB -0.144 29.559 29.700 0.004 0.000 0.751 38 E HN 0.543 nan 8.360 nan 0.000 0.491 39 N N -0.084 118.661 118.700 0.075 0.000 2.461 39 N HA 0.025 4.689 4.740 -0.126 0.000 0.188 39 N C -0.361 175.017 175.510 -0.220 0.000 1.134 39 N CA 0.479 53.478 53.050 -0.085 0.000 0.878 39 N CB 0.116 38.492 38.487 -0.185 0.000 0.972 39 N HN 0.003 nan 8.380 nan 0.000 0.456 40 F N 0.388 120.334 119.950 -0.008 0.000 2.440 40 F HA 0.275 4.726 4.527 -0.126 0.000 0.328 40 F C 1.635 177.460 175.800 0.042 0.000 1.070 40 F CA -1.006 56.990 58.000 -0.007 0.000 1.011 40 F CB 1.117 40.085 39.000 -0.053 0.000 1.226 40 F HN -0.174 nan 8.300 nan 0.000 0.491 41 D N 0.880 121.425 120.400 0.241 0.000 2.144 41 D HA -0.062 4.502 4.640 -0.126 0.000 0.200 41 D C -0.073 176.576 176.300 0.583 0.000 0.978 41 D CA 1.738 55.942 54.000 0.341 0.000 0.833 41 D CB 0.088 41.099 40.800 0.351 0.000 0.961 41 D HN 0.324 nan 8.370 nan 0.000 0.470 42 F N -1.472 118.687 119.950 0.347 0.000 2.741 42 F HA 0.568 5.019 4.527 -0.127 0.000 0.313 42 F C -1.705 174.213 175.800 0.197 0.000 1.153 42 F CA -1.385 56.784 58.000 0.280 0.000 0.931 42 F CB 1.068 40.335 39.000 0.445 0.000 1.335 42 F HN -0.384 nan 8.300 nan 0.000 0.460 43 I N 2.149 122.908 120.570 0.315 0.000 2.533 43 I HA 0.551 4.646 4.170 -0.126 0.000 0.290 43 I C -1.237 175.058 176.117 0.296 0.000 1.056 43 I CA -1.238 60.127 61.300 0.108 0.000 1.057 43 I CB 2.231 40.230 38.000 -0.002 0.000 1.240 43 I HN 0.504 nan 8.210 nan 0.000 0.423 44 V N 4.393 124.432 119.914 0.208 0.000 2.370 44 V HA 0.348 4.392 4.120 -0.126 0.000 0.283 44 V C 0.066 176.264 176.094 0.173 0.000 1.023 44 V CA -0.422 62.047 62.300 0.282 0.000 0.857 44 V CB 1.573 33.550 31.823 0.257 0.000 0.985 44 V HN 0.767 nan 8.190 nan 0.000 0.443 45 S N 4.399 120.208 115.700 0.182 0.000 2.462 45 S HA 0.660 5.054 4.470 -0.126 0.000 0.294 45 S C -0.632 174.033 174.600 0.108 0.000 1.144 45 S CA -0.486 57.785 58.200 0.119 0.000 1.088 45 S CB 1.226 64.494 63.200 0.113 0.000 1.009 45 S HN 0.495 nan 8.310 nan 0.000 0.484 46 V N 4.929 124.904 119.914 0.103 0.000 2.326 46 V HA 0.866 4.911 4.120 -0.126 0.000 0.281 46 V C 0.793 176.941 176.094 0.090 0.000 1.015 46 V CA 0.268 62.620 62.300 0.088 0.000 0.823 46 V CB 0.216 32.104 31.823 0.108 0.000 1.009 46 V HN 1.191 nan 8.190 nan 0.000 0.436 47 G N 3.292 112.126 108.800 0.056 0.000 2.350 47 G HA2 0.490 4.374 3.960 -0.126 0.000 0.276 47 G HA3 0.490 4.374 3.960 -0.126 0.000 0.276 47 G C -0.192 174.717 174.900 0.014 0.000 1.313 47 G CA -0.009 45.117 45.100 0.043 0.000 0.903 47 G HN 0.925 nan 8.290 nan 0.000 0.490 48 G N -1.374 107.427 108.800 0.002 0.000 2.574 48 G HA2 0.468 4.352 3.960 -0.126 0.000 0.248 48 G HA3 0.468 4.352 3.960 -0.126 0.000 0.248 48 G C 0.396 175.281 174.900 -0.026 0.000 1.422 48 G CA 0.796 45.882 45.100 -0.023 0.000 1.051 48 G HN 0.433 nan 8.290 nan 0.000 0.560 49 D N -0.230 120.139 120.400 -0.050 0.000 2.144 49 D HA -0.070 4.495 4.640 -0.126 0.000 0.200 49 D C 2.532 178.817 176.300 -0.025 0.000 0.978 49 D CA 1.367 55.335 54.000 -0.052 0.000 0.833 49 D CB -0.567 40.177 40.800 -0.093 0.000 0.961 49 D HN 0.395 nan 8.370 nan 0.000 0.470 50 G N 0.243 109.025 108.800 -0.029 0.000 2.442 50 G HA2 -0.257 3.628 3.960 -0.126 0.000 0.219 50 G HA3 -0.257 3.628 3.960 -0.126 0.000 0.219 50 G C 1.710 176.606 174.900 -0.005 0.000 1.141 50 G CA 1.380 46.468 45.100 -0.020 0.000 0.763 50 G HN 0.222 nan 8.290 nan 0.000 0.554 51 T N 1.207 115.762 114.554 0.001 0.000 2.746 51 T HA -0.047 4.228 4.350 -0.126 0.000 0.267 51 T C 2.375 177.086 174.700 0.019 0.000 1.039 51 T CA 0.940 63.044 62.100 0.007 0.000 1.142 51 T CB -0.139 68.739 68.868 0.018 0.000 0.866 51 T HN 0.265 nan 8.240 nan 0.000 0.444 52 I N 0.685 121.280 120.570 0.042 0.000 2.226 52 I HA -0.128 3.966 4.170 -0.126 0.000 0.245 52 I C 2.177 178.333 176.117 0.065 0.000 1.100 52 I CA 1.124 62.474 61.300 0.084 0.000 1.374 52 I CB -0.354 37.738 38.000 0.154 0.000 1.057 52 I HN 0.204 nan 8.210 nan 0.000 0.413 53 L N 0.036 121.285 121.223 0.043 0.000 2.083 53 L HA -0.187 4.077 4.340 -0.126 0.000 0.209 53 L C 2.701 179.579 176.870 0.014 0.000 1.083 53 L CA 1.361 56.221 54.840 0.033 0.000 0.752 53 L CB -0.567 41.502 42.059 0.018 0.000 0.899 53 L HN 0.173 nan 8.230 nan 0.000 0.433 54 R N -0.076 120.425 120.500 0.001 0.000 2.090 54 R HA -0.061 4.203 4.340 -0.126 0.000 0.228 54 R C 2.291 178.575 176.300 -0.027 0.000 1.110 54 R CA 1.070 57.162 56.100 -0.013 0.000 0.973 54 R CB -0.276 30.013 30.300 -0.018 0.000 0.869 54 R HN 0.314 nan 8.270 nan 0.000 0.440 55 I N 0.915 121.468 120.570 -0.029 0.000 2.179 55 I HA -0.300 3.794 4.170 -0.126 0.000 0.242 55 I C 2.145 178.230 176.117 -0.055 0.000 1.088 55 I CA 1.374 62.640 61.300 -0.057 0.000 1.357 55 I CB -0.186 37.782 38.000 -0.053 0.000 1.051 55 I HN 0.136 nan 8.210 nan 0.000 0.409 56 L N -0.119 121.086 121.223 -0.029 0.000 2.131 56 L HA -0.210 4.055 4.340 -0.126 0.000 0.210 56 L C 2.587 179.441 176.870 -0.027 0.000 1.092 56 L CA 0.865 55.687 54.840 -0.030 0.000 0.759 56 L CB -0.569 41.492 42.059 0.002 0.000 0.903 56 L HN 0.310 nan 8.230 nan 0.000 0.435 57 Q N 0.266 120.055 119.800 -0.019 0.000 2.297 57 Q HA -0.172 4.092 4.340 -0.126 0.000 0.208 57 Q C 1.668 177.647 176.000 -0.035 0.000 0.981 57 Q CA 1.188 56.979 55.803 -0.019 0.000 0.876 57 Q CB -0.021 28.709 28.738 -0.013 0.000 0.921 57 Q HN 0.416 nan 8.270 nan 0.000 0.446 58 K N -0.288 120.083 120.400 -0.049 0.000 2.358 58 K HA 0.241 4.485 4.320 -0.126 0.000 0.197 58 K C 0.312 176.868 176.600 -0.073 0.000 1.025 58 K CA 0.037 56.288 56.287 -0.060 0.000 1.104 58 K CB 0.773 33.232 32.500 -0.069 0.000 0.855 58 K HN 0.143 nan 8.250 nan 0.000 0.531 59 L N 0.927 122.105 121.223 -0.075 0.000 2.325 59 L HA 0.328 4.592 4.340 -0.126 0.000 0.281 59 L C 1.263 178.068 176.870 -0.108 0.000 1.004 59 L CA -0.399 54.390 54.840 -0.084 0.000 0.823 59 L CB 2.156 44.171 42.059 -0.075 0.000 1.236 59 L HN -0.128 nan 8.230 nan 0.000 0.415 60 K N 2.237 122.531 120.400 -0.175 0.000 2.107 60 K HA 0.202 4.446 4.320 -0.126 0.000 0.211 60 K C 0.451 176.923 176.600 -0.214 0.000 1.024 60 K CA 0.125 56.203 56.287 -0.348 0.000 0.953 60 K CB 0.379 32.538 32.500 -0.568 0.000 0.831 60 K HN 0.441 nan 8.250 nan 0.000 0.454 61 R N 0.472 120.891 120.500 -0.135 0.000 2.442 61 R HA 0.083 4.348 4.340 -0.126 0.000 0.291 61 R C -0.873 175.437 176.300 0.018 0.000 1.069 61 R CA -0.190 55.944 56.100 0.057 0.000 1.022 61 R CB 0.959 31.297 30.300 0.063 0.000 0.976 61 R HN 0.229 nan 8.270 nan 0.000 0.443 62 C N 6.799 126.117 119.300 0.029 0.000 2.293 62 C HA 0.491 4.875 4.460 -0.126 0.000 0.323 62 C C -2.291 172.679 174.990 -0.033 0.000 1.240 62 C CA -2.610 56.390 59.018 -0.030 0.000 1.497 62 C CB 0.245 27.942 27.740 -0.072 0.000 2.171 62 C HN 0.645 nan 8.230 nan 0.000 0.465 63 P HA 0.222 nan 4.420 nan 0.000 0.269 63 P C -2.568 174.685 177.300 -0.078 0.000 1.215 63 P CA -0.806 62.311 63.100 0.028 0.000 0.780 63 P CB 0.038 31.804 31.700 0.109 0.000 0.898 64 P HA 0.091 nan 4.420 nan 0.000 0.265 64 P C -0.363 176.774 177.300 -0.272 0.000 1.193 64 P CA 0.702 63.508 63.100 -0.490 0.000 0.765 64 P CB 0.313 31.282 31.700 -1.219 0.000 0.823 65 I N 3.654 124.116 120.570 -0.180 0.000 2.359 65 I HA 0.323 4.417 4.170 -0.126 0.000 0.294 65 I C 0.158 176.526 176.117 0.418 0.000 0.987 65 I CA -0.753 60.629 61.300 0.137 0.000 1.225 65 I CB 0.737 38.754 38.000 0.029 0.000 1.366 65 I HN 0.226 nan 8.210 nan 0.000 0.466 66 F N 4.995 125.130 119.950 0.309 0.000 2.426 66 F HA 0.690 5.143 4.527 -0.125 0.000 0.348 66 F C 0.420 176.305 175.800 0.141 0.000 1.124 66 F CA -0.467 57.557 58.000 0.041 0.000 1.008 66 F CB 1.381 40.371 39.000 -0.016 0.000 1.139 66 F HN 0.383 nan 8.300 nan 0.000 0.452 67 G N 7.184 115.909 108.800 -0.124 0.000 2.335 67 G HA2 0.561 4.445 3.960 -0.126 0.000 0.316 67 G HA3 0.561 4.445 3.960 -0.126 0.000 0.316 67 G C -1.128 173.694 174.900 -0.130 0.000 1.129 67 G CA -0.624 44.486 45.100 0.017 0.000 0.899 67 G HN 0.676 nan 8.290 nan 0.000 0.448 68 I N 2.233 122.804 120.570 0.002 0.000 2.355 68 I HA 0.142 4.237 4.170 -0.126 0.000 0.288 68 I C -0.352 175.745 176.117 -0.034 0.000 0.999 68 I CA -0.918 60.372 61.300 -0.017 0.000 1.163 68 I CB 1.749 39.724 38.000 -0.041 0.000 1.316 68 I HN 0.321 nan 8.210 nan 0.000 0.454 69 N N 4.270 122.941 118.700 -0.048 0.000 2.406 69 N HA 0.128 4.792 4.740 -0.126 0.000 0.251 69 N C 0.703 176.190 175.510 -0.039 0.000 1.069 69 N CA -0.107 52.916 53.050 -0.045 0.000 0.947 69 N CB 0.824 39.274 38.487 -0.061 0.000 1.111 69 N HN 0.678 nan 8.380 nan 0.000 0.497 70 T N -0.445 114.102 114.554 -0.012 0.000 3.044 70 T HA 0.351 4.625 4.350 -0.126 0.000 0.260 70 T C 0.918 175.625 174.700 0.012 0.000 1.019 70 T CA -0.250 61.859 62.100 0.015 0.000 0.921 70 T CB 0.073 68.984 68.868 0.072 0.000 1.053 70 T HN 0.294 nan 8.240 nan 0.000 0.533 71 G N 0.839 109.634 108.800 -0.009 0.000 2.606 71 G HA2 0.501 4.386 3.960 -0.126 0.000 0.262 71 G HA3 0.501 4.386 3.960 -0.126 0.000 0.262 71 G C 0.590 175.470 174.900 -0.033 0.000 1.394 71 G CA -0.793 44.295 45.100 -0.019 0.000 1.044 71 G HN 0.212 nan 8.290 nan 0.000 0.553 72 R N -2.258 118.215 120.500 -0.045 0.000 2.051 72 R HA 0.086 4.350 4.340 -0.126 0.000 0.225 72 R C 2.456 178.714 176.300 -0.070 0.000 1.155 72 R CA 1.414 57.482 56.100 -0.053 0.000 0.945 72 R CB -0.458 29.808 30.300 -0.057 0.000 0.840 72 R HN 0.305 nan 8.270 nan 0.000 0.432 73 V N -1.653 118.204 119.914 -0.095 0.000 2.599 73 V HA 0.269 4.313 4.120 -0.126 0.000 0.237 73 V C 0.988 177.003 176.094 -0.131 0.000 1.081 73 V CA 0.720 62.947 62.300 -0.122 0.000 1.107 73 V CB -0.067 31.660 31.823 -0.161 0.000 0.808 73 V HN 0.683 nan 8.190 nan 0.000 0.486 74 G N 0.746 109.465 108.800 -0.136 0.000 2.289 74 G HA2 -0.238 3.647 3.960 -0.126 0.000 0.280 74 G HA3 -0.238 3.647 3.960 -0.126 0.000 0.280 74 G C 0.479 175.258 174.900 -0.201 0.000 1.089 74 G CA 0.579 45.590 45.100 -0.147 0.000 0.939 74 G HN 0.379 nan 8.290 nan 0.000 0.499 75 L N -1.187 119.896 121.223 -0.233 0.000 2.275 75 L HA 0.105 4.369 4.340 -0.126 0.000 0.215 75 L C 2.618 179.262 176.870 -0.376 0.000 1.119 75 L CA 1.197 55.859 54.840 -0.297 0.000 0.790 75 L CB -0.100 41.774 42.059 -0.308 0.000 0.919 75 L HN 0.478 nan 8.230 nan 0.000 0.443 76 L N -1.395 119.613 121.223 -0.358 0.000 2.640 76 L HA 0.126 4.390 4.340 -0.126 0.000 0.230 76 L C 1.048 177.665 176.870 -0.422 0.000 1.123 76 L CA -0.188 54.357 54.840 -0.493 0.000 0.900 76 L CB -0.320 41.518 42.059 -0.368 0.000 1.146 76 L HN 0.271 nan 8.230 nan 0.000 0.484 77 T N -4.865 109.509 114.554 -0.300 0.000 2.881 77 T HA 0.245 4.519 4.350 -0.126 0.000 0.278 77 T C 0.775 175.258 174.700 -0.362 0.000 0.982 77 T CA -0.456 61.525 62.100 -0.199 0.000 0.989 77 T CB 1.296 70.086 68.868 -0.130 0.000 1.058 77 T HN 0.096 nan 8.240 nan 0.000 0.529 78 H N -0.497 118.331 119.070 -0.403 0.000 3.017 78 H HA 0.549 5.030 4.556 -0.125 0.000 0.255 78 H C 0.724 175.895 175.328 -0.263 0.000 0.990 78 H CA 0.126 55.922 56.048 -0.419 0.000 1.205 78 H CB 0.886 30.136 29.762 -0.853 0.000 1.460 78 H HN 0.837 nan 8.280 nan 0.000 0.478 79 A N 1.131 123.891 122.820 -0.101 0.000 2.602 79 A HA 0.496 4.740 4.320 -0.126 0.000 0.290 79 A C -0.538 177.068 177.584 0.038 0.000 1.114 79 A CA -0.405 51.664 52.037 0.054 0.000 0.683 79 A CB 1.438 20.603 19.000 0.276 0.000 1.281 79 A HN 0.171 nan 8.150 nan 0.000 0.416 80 S N -0.109 115.632 115.700 0.070 0.000 2.690 80 S HA 0.682 5.076 4.470 -0.126 0.000 0.291 80 S C -2.247 172.392 174.600 0.065 0.000 1.138 80 S CA -1.247 56.969 58.200 0.027 0.000 1.013 80 S CB 1.364 64.572 63.200 0.013 0.000 1.053 80 S HN 0.311 nan 8.310 nan 0.000 0.539 81 P HA -0.029 nan 4.420 nan 0.000 0.219 81 P C 0.813 178.166 177.300 0.088 0.000 1.146 81 P CA 1.097 64.101 63.100 -0.160 0.000 0.808 81 P CB 0.004 31.276 31.700 -0.713 0.000 0.779 82 E N -1.433 118.800 120.200 0.054 0.000 2.204 82 E HA -0.061 4.213 4.350 -0.126 0.000 0.194 82 E C 0.768 177.416 176.600 0.079 0.000 0.989 82 E CA 0.743 57.185 56.400 0.070 0.000 0.824 82 E CB -0.190 29.533 29.700 0.039 0.000 0.756 82 E HN 0.078 nan 8.360 nan 0.000 0.477 83 N N -0.772 117.993 118.700 0.108 0.000 2.751 83 N HA 0.027 4.691 4.740 -0.126 0.000 0.234 83 N C -0.960 174.615 175.510 0.109 0.000 1.403 83 N CA -0.139 52.937 53.050 0.044 0.000 0.747 83 N CB 0.050 38.550 38.487 0.023 0.000 1.326 83 N HN 0.059 nan 8.380 nan 0.000 0.532 84 F N 0.062 120.044 119.950 0.053 0.000 2.727 84 F HA 0.521 4.972 4.527 -0.126 0.000 0.302 84 F C 1.396 177.238 175.800 0.069 0.000 1.107 84 F CA -0.109 57.963 58.000 0.119 0.000 1.277 84 F CB 0.259 39.353 39.000 0.157 0.000 1.079 84 F HN 0.033 nan 8.300 nan 0.000 0.594 85 E N 1.427 121.139 120.200 -0.815 0.000 2.077 85 E HA -0.117 4.158 4.350 -0.126 0.000 0.193 85 E C 2.317 178.765 176.600 -0.253 0.000 0.989 85 E CA 1.571 57.597 56.400 -0.624 0.000 0.800 85 E CB -0.231 29.094 29.700 -0.625 0.000 0.746 85 E HN 0.337 nan 8.360 nan 0.000 0.452 86 V N 1.819 121.630 119.914 -0.171 0.000 2.343 86 V HA -0.216 3.828 4.120 -0.126 0.000 0.247 86 V C 2.161 178.228 176.094 -0.047 0.000 1.051 86 V CA 1.644 63.891 62.300 -0.089 0.000 1.036 86 V CB -0.386 31.405 31.823 -0.053 0.000 0.654 86 V HN 0.186 nan 8.190 nan 0.000 0.451 87 E N -0.201 120.016 120.200 0.028 0.000 2.150 87 E HA -0.155 4.119 4.350 -0.126 0.000 0.193 87 E C 2.057 178.660 176.600 0.005 0.000 0.985 87 E CA 0.848 57.324 56.400 0.128 0.000 0.814 87 E CB -0.355 29.534 29.700 0.314 0.000 0.752 87 E HN 0.464 nan 8.360 nan 0.000 0.466 88 L N 1.619 122.722 121.223 -0.200 0.000 2.056 88 L HA -0.119 4.146 4.340 -0.126 0.000 0.207 88 L C 2.316 178.905 176.870 -0.469 0.000 1.078 88 L CA 1.835 56.255 54.840 -0.700 0.000 0.749 88 L CB -0.405 41.348 42.059 -0.510 0.000 0.901 88 L HN -0.058 nan 8.230 nan 0.000 0.433 89 K N -0.377 119.869 120.400 -0.257 0.000 2.009 89 K HA -0.241 4.003 4.320 -0.126 0.000 0.210 89 K C 2.166 178.663 176.600 -0.172 0.000 1.049 89 K CA 1.887 58.065 56.287 -0.182 0.000 0.929 89 K CB -0.106 32.324 32.500 -0.116 0.000 0.714 89 K HN 0.277 nan 8.250 nan 0.000 0.440 90 K N -0.007 120.313 120.400 -0.133 0.000 2.044 90 K HA -0.181 4.064 4.320 -0.126 0.000 0.210 90 K C 2.196 178.709 176.600 -0.144 0.000 1.049 90 K CA 1.441 57.676 56.287 -0.087 0.000 0.927 90 K CB -0.249 32.236 32.500 -0.025 0.000 0.713 90 K HN 0.262 nan 8.250 nan 0.000 0.443 91 A N 0.980 123.625 122.820 -0.292 0.000 1.865 91 A HA -0.167 4.077 4.320 -0.126 0.000 0.217 91 A C 2.335 179.529 177.584 -0.651 0.000 1.191 91 A CA 1.844 53.543 52.037 -0.564 0.000 0.623 91 A CB -0.943 17.444 19.000 -1.021 0.000 0.826 91 A HN 0.190 nan 8.150 nan 0.000 0.444 92 V N 0.135 119.670 119.914 -0.632 0.000 2.343 92 V HA -0.235 3.809 4.120 -0.126 0.000 0.247 92 V C 2.264 178.383 176.094 0.042 0.000 1.051 92 V CA 2.723 64.827 62.300 -0.328 0.000 1.036 92 V CB -0.576 31.062 31.823 -0.307 0.000 0.654 92 V HN 0.708 nan 8.190 nan 0.000 0.451 93 E N -0.522 119.663 120.200 -0.025 0.000 2.072 93 E HA -0.193 4.081 4.350 -0.126 0.000 0.190 93 E C 2.273 178.926 176.600 0.088 0.000 0.982 93 E CA 1.239 57.659 56.400 0.034 0.000 0.803 93 E CB -0.075 29.623 29.700 -0.004 0.000 0.755 93 E HN 0.577 nan 8.360 nan 0.000 0.453 94 K N -0.165 120.285 120.400 0.082 0.000 2.116 94 K HA -0.017 4.228 4.320 -0.126 0.000 0.203 94 K C 0.251 176.997 176.600 0.242 0.000 1.052 94 K CA 0.102 56.461 56.287 0.120 0.000 0.952 94 K CB 0.042 32.592 32.500 0.084 0.000 0.729 94 K HN -0.028 nan 8.250 nan 0.000 0.446 95 F N 2.096 122.105 119.950 0.098 0.000 3.027 95 F HA -0.272 4.180 4.527 -0.125 0.000 0.276 95 F C -0.777 175.129 175.800 0.176 0.000 0.967 95 F CA 0.461 58.586 58.000 0.208 0.000 0.929 95 F CB -1.135 37.950 39.000 0.142 0.000 0.873 95 F HN 0.085 nan 8.300 nan 0.000 0.787 96 E N 0.396 120.718 120.200 0.204 0.000 2.227 96 E HA 0.561 4.835 4.350 -0.126 0.000 0.282 96 E C -0.063 176.598 176.600 0.102 0.000 1.015 96 E CA -0.421 56.065 56.400 0.143 0.000 0.823 96 E CB 1.845 31.619 29.700 0.124 0.000 1.081 96 E HN 0.231 nan 8.360 nan 0.000 0.396 97 V N -0.055 119.879 119.914 0.034 0.000 3.046 97 V HA 0.603 4.647 4.120 -0.126 0.000 0.316 97 V C -0.775 175.325 176.094 0.010 0.000 1.104 97 V CA -0.853 61.430 62.300 -0.028 0.000 1.006 97 V CB 1.992 33.728 31.823 -0.145 0.000 1.058 97 V HN 0.657 nan 8.190 nan 0.000 0.440 98 E N 1.516 121.729 120.200 0.023 0.000 2.266 98 E HA 0.670 4.944 4.350 -0.126 0.000 0.268 98 E C -1.395 175.099 176.600 -0.177 0.000 0.879 98 E CA -0.940 55.410 56.400 -0.084 0.000 0.762 98 E CB 2.833 32.502 29.700 -0.052 0.000 1.199 98 E HN 0.671 nan 8.360 nan 0.000 0.422 99 R N 1.709 122.009 120.500 -0.334 0.000 2.445 99 R HA 0.501 4.765 4.340 -0.126 0.000 0.308 99 R C -1.121 174.901 176.300 -0.463 0.000 0.961 99 R CA -0.502 55.448 56.100 -0.250 0.000 0.862 99 R CB 1.179 31.398 30.300 -0.135 0.000 1.144 99 R HN 0.402 nan 8.270 nan 0.000 0.447 100 F N 3.672 123.688 119.950 0.109 0.000 2.507 100 F HA 0.404 4.857 4.527 -0.124 0.000 0.325 100 F C -1.798 174.032 175.800 0.049 0.000 1.116 100 F CA -2.532 55.517 58.000 0.082 0.000 0.930 100 F CB 1.952 41.022 39.000 0.117 0.000 1.146 100 F HN 0.299 nan 8.300 nan 0.000 0.447 101 P HA 0.179 nan 4.420 nan 0.000 0.271 101 P C -0.862 176.497 177.300 0.098 0.000 1.218 101 P CA -0.181 62.972 63.100 0.088 0.000 0.780 101 P CB 1.019 32.730 31.700 0.019 0.000 0.901 102 R N 0.683 121.237 120.500 0.090 0.000 2.832 102 R HA 0.616 4.880 4.340 -0.126 0.000 0.271 102 R C -0.309 176.049 176.300 0.098 0.000 0.996 102 R CA -1.168 54.991 56.100 0.098 0.000 0.977 102 R CB 2.034 32.400 30.300 0.111 0.000 1.168 102 R HN 0.358 nan 8.270 nan 0.000 0.482 103 V N -1.274 118.710 119.914 0.115 0.000 2.881 103 V HA 0.740 4.784 4.120 -0.126 0.000 0.316 103 V C -0.079 176.087 176.094 0.121 0.000 1.070 103 V CA -0.748 61.640 62.300 0.147 0.000 0.976 103 V CB 1.797 33.763 31.823 0.239 0.000 1.038 103 V HN 0.913 nan 8.190 nan 0.000 0.446 104 S N 1.527 117.295 115.700 0.113 0.000 2.648 104 S HA 0.806 5.200 4.470 -0.126 0.000 0.305 104 S C -0.460 174.170 174.600 0.050 0.000 1.094 104 S CA -0.422 57.823 58.200 0.076 0.000 0.983 104 S CB 1.513 64.759 63.200 0.077 0.000 1.101 104 S HN 1.940 nan 8.310 nan 0.000 0.514 105 C N 1.745 121.054 119.300 0.014 0.000 2.609 105 C HA 0.711 5.095 4.460 -0.126 0.000 0.313 105 C C 1.644 176.605 174.990 -0.048 0.000 1.175 105 C CA 0.160 59.159 59.018 -0.031 0.000 1.434 105 C CB 0.784 28.495 27.740 -0.049 0.000 2.005 105 C HN 1.197 nan 8.230 nan 0.000 0.471 106 S N 3.755 119.411 115.700 -0.072 0.000 2.423 106 S HA -0.058 4.336 4.470 -0.126 0.000 0.231 106 S C 1.714 176.273 174.600 -0.068 0.000 1.014 106 S CA 1.288 59.453 58.200 -0.059 0.000 0.965 106 S CB -0.280 62.883 63.200 -0.061 0.000 0.785 106 S HN 1.425 nan 8.310 nan 0.000 0.495 107 A N 1.094 123.843 122.820 -0.120 0.000 2.014 107 A HA 0.379 4.623 4.320 -0.126 0.000 0.218 107 A C 1.431 178.990 177.584 -0.042 0.000 1.163 107 A CA 0.649 52.626 52.037 -0.100 0.000 0.652 107 A CB -0.360 18.514 19.000 -0.211 0.000 0.808 107 A HN 0.598 nan 8.150 nan 0.000 0.449 108 M N 0.784 120.360 119.600 -0.040 0.000 2.066 108 M HA 0.261 4.666 4.480 -0.126 0.000 0.264 108 M C -2.876 173.420 176.300 -0.007 0.000 0.886 108 M CA -1.850 53.442 55.300 -0.013 0.000 0.810 108 M CB 1.639 34.234 32.600 -0.007 0.000 1.451 108 M HN -0.099 nan 8.290 nan 0.000 0.373 109 P HA 0.084 nan 4.420 nan 0.000 0.266 109 P C -0.345 176.953 177.300 -0.003 0.000 1.195 109 P CA 0.740 63.840 63.100 0.000 0.000 0.768 109 P CB 0.439 32.140 31.700 0.002 0.000 0.838 110 D N -0.909 119.489 120.400 -0.004 0.000 3.046 110 D HA -0.128 4.436 4.640 -0.126 0.000 0.210 110 D C -0.658 175.629 176.300 -0.022 0.000 1.124 110 D CA 0.965 54.951 54.000 -0.023 0.000 0.986 110 D CB -1.279 39.502 40.800 -0.031 0.000 1.118 110 D HN 0.070 nan 8.370 nan 0.000 0.416 111 V N 0.963 120.875 119.914 -0.004 0.000 2.459 111 V HA 0.579 4.624 4.120 -0.126 0.000 0.295 111 V C 0.433 176.538 176.094 0.019 0.000 1.029 111 V CA -0.633 61.668 62.300 0.002 0.000 0.874 111 V CB 1.761 33.587 31.823 0.006 0.000 0.985 111 V HN 0.057 nan 8.190 nan 0.000 0.438 112 L N 3.669 124.906 121.223 0.023 0.000 2.333 112 L HA 0.951 5.216 4.340 -0.126 0.000 0.269 112 L C -0.045 176.856 176.870 0.052 0.000 1.010 112 L CA -0.698 54.172 54.840 0.049 0.000 0.818 112 L CB 2.094 44.188 42.059 0.058 0.000 1.306 112 L HN 0.709 nan 8.230 nan 0.000 0.430 113 A N 1.230 124.092 122.820 0.071 0.000 2.374 113 A HA 0.567 4.811 4.320 -0.126 0.000 0.305 113 A C -0.205 177.429 177.584 0.084 0.000 1.053 113 A CA -0.380 51.701 52.037 0.073 0.000 0.726 113 A CB 1.616 20.664 19.000 0.080 0.000 1.229 113 A HN 0.678 nan 8.150 nan 0.000 0.431 114 L N 2.054 123.324 121.223 0.077 0.000 2.253 114 L HA 0.166 4.431 4.340 -0.126 0.000 0.205 114 L C 1.388 178.291 176.870 0.055 0.000 1.078 114 L CA 1.748 56.636 54.840 0.081 0.000 0.805 114 L CB -0.311 41.808 42.059 0.099 0.000 0.963 114 L HN 0.734 nan 8.230 nan 0.000 0.459 115 N N -0.150 118.580 118.700 0.051 0.000 2.240 115 N HA 0.039 4.703 4.740 -0.126 0.000 0.187 115 N C 0.082 175.639 175.510 0.078 0.000 1.042 115 N CA 1.130 54.204 53.050 0.041 0.000 0.861 115 N CB 0.158 38.666 38.487 0.035 0.000 1.026 115 N HN 0.511 nan 8.380 nan 0.000 0.441 116 E N -0.276 119.983 120.200 0.098 0.000 2.401 116 E HA 0.193 4.467 4.350 -0.126 0.000 0.280 116 E C -1.518 175.148 176.600 0.111 0.000 1.039 116 E CA -0.524 55.946 56.400 0.117 0.000 0.814 116 E CB 1.150 30.920 29.700 0.116 0.000 1.275 116 E HN -0.166 nan 8.360 nan 0.000 0.448 117 I N 1.147 121.780 120.570 0.105 0.000 2.354 117 I HA 0.576 4.670 4.170 -0.126 0.000 0.292 117 I C -0.116 176.044 176.117 0.071 0.000 0.989 117 I CA -0.584 60.765 61.300 0.080 0.000 1.188 117 I CB 0.816 38.849 38.000 0.055 0.000 1.342 117 I HN 0.693 nan 8.210 nan 0.000 0.457 118 A N 6.783 129.649 122.820 0.077 0.000 2.342 118 A HA 0.730 4.975 4.320 -0.126 0.000 0.323 118 A C -0.724 176.919 177.584 0.098 0.000 1.125 118 A CA -0.517 51.547 52.037 0.045 0.000 0.785 118 A CB 1.476 20.482 19.000 0.010 0.000 1.221 118 A HN 0.414 nan 8.150 nan 0.000 0.463 119 V N 4.067 124.055 119.914 0.124 0.000 2.347 119 V HA 0.467 4.511 4.120 -0.126 0.000 0.280 119 V C -0.257 175.922 176.094 0.141 0.000 1.021 119 V CA -0.059 62.367 62.300 0.210 0.000 0.847 119 V CB 0.662 32.653 31.823 0.280 0.000 0.990 119 V HN 0.756 nan 8.190 nan 0.000 0.444 120 L N 2.821 124.118 121.223 0.124 0.000 2.333 120 L HA 0.612 4.876 4.340 -0.126 0.000 0.263 120 L C 0.401 177.289 176.870 0.030 0.000 1.014 120 L CA -0.725 54.155 54.840 0.067 0.000 0.820 120 L CB 2.021 44.127 42.059 0.078 0.000 1.352 120 L HN 0.545 nan 8.230 nan 0.000 0.421 121 S N 0.057 115.761 115.700 0.007 0.000 2.560 121 S HA 0.075 4.469 4.470 -0.126 0.000 0.284 121 S C 1.098 175.688 174.600 -0.016 0.000 1.327 121 S CA -0.036 58.152 58.200 -0.020 0.000 1.055 121 S CB 0.611 63.799 63.200 -0.020 0.000 0.868 121 S HN 0.688 nan 8.310 nan 0.000 0.506 122 R N 2.243 122.720 120.500 -0.038 0.000 2.115 122 R HA 0.082 4.346 4.340 -0.126 0.000 0.226 122 R C 0.340 176.629 176.300 -0.020 0.000 1.100 122 R CA 0.947 57.030 56.100 -0.029 0.000 0.980 122 R CB 0.036 30.307 30.300 -0.049 0.000 0.875 122 R HN 0.518 nan 8.270 nan 0.000 0.445 123 K N 1.316 121.701 120.400 -0.025 0.000 2.281 123 K HA 0.254 4.498 4.320 -0.126 0.000 0.272 123 K C -2.514 174.076 176.600 -0.018 0.000 1.048 123 K CA -2.469 53.805 56.287 -0.021 0.000 0.898 123 K CB 1.544 34.028 32.500 -0.027 0.000 1.128 123 K HN -0.171 nan 8.250 nan 0.000 0.460 124 P HA -0.022 nan 4.420 nan 0.000 0.266 124 P C -0.522 176.767 177.300 -0.018 0.000 1.195 124 P CA 0.428 63.522 63.100 -0.010 0.000 0.768 124 P CB 0.969 32.666 31.700 -0.006 0.000 0.838 125 A N 0.462 123.270 122.820 -0.021 0.000 2.899 125 A HA -0.239 4.005 4.320 -0.126 0.000 0.257 125 A C 0.279 177.836 177.584 -0.045 0.000 1.335 125 A CA 1.310 53.328 52.037 -0.033 0.000 0.924 125 A CB -2.535 16.446 19.000 -0.032 0.000 1.105 125 A HN 0.533 nan 8.150 nan 0.000 0.765 126 K N -0.439 119.937 120.400 -0.040 0.000 2.397 126 K HA 0.779 5.023 4.320 -0.126 0.000 0.253 126 K C 0.151 176.725 176.600 -0.043 0.000 0.932 126 K CA -0.376 55.883 56.287 -0.046 0.000 0.795 126 K CB 0.962 33.439 32.500 -0.039 0.000 1.159 126 K HN 0.427 nan 8.250 nan 0.000 0.424 127 M N 4.259 123.830 119.600 -0.049 0.000 2.247 127 M HA 0.417 4.822 4.480 -0.126 0.000 0.326 127 M C 0.168 176.454 176.300 -0.023 0.000 1.134 127 M CA -0.628 54.653 55.300 -0.033 0.000 1.136 127 M CB 0.641 33.224 32.600 -0.028 0.000 1.454 127 M HN 0.533 nan 8.290 nan 0.000 0.467 128 I N -2.145 118.418 120.570 -0.013 0.000 2.693 128 I HA 0.525 4.619 4.170 -0.126 0.000 0.303 128 I C -0.757 175.362 176.117 0.003 0.000 1.025 128 I CA -1.004 60.286 61.300 -0.016 0.000 1.086 128 I CB 1.661 39.644 38.000 -0.029 0.000 1.268 128 I HN 0.385 nan 8.210 nan 0.000 0.440 129 D N 3.919 124.316 120.400 -0.004 0.000 2.317 129 D HA 0.442 5.006 4.640 -0.126 0.000 0.234 129 D C -1.012 175.283 176.300 -0.008 0.000 1.112 129 D CA -0.126 53.877 54.000 0.005 0.000 0.840 129 D CB 1.725 42.528 40.800 0.004 0.000 1.078 129 D HN 0.383 nan 8.370 nan 0.000 0.486 130 V N 2.771 122.679 119.914 -0.011 0.000 2.495 130 V HA 0.732 4.776 4.120 -0.126 0.000 0.298 130 V C 0.228 176.266 176.094 -0.094 0.000 1.031 130 V CA -0.890 61.379 62.300 -0.052 0.000 0.871 130 V CB 1.410 33.195 31.823 -0.062 0.000 0.988 130 V HN 0.709 nan 8.190 nan 0.000 0.432 131 A N 4.788 127.546 122.820 -0.104 0.000 2.324 131 A HA 0.920 5.164 4.320 -0.126 0.000 0.330 131 A C -1.156 176.314 177.584 -0.190 0.000 1.165 131 A CA -0.542 51.426 52.037 -0.114 0.000 0.813 131 A CB 1.378 20.340 19.000 -0.063 0.000 1.197 131 A HN 0.823 nan 8.150 nan 0.000 0.484 132 L N 1.961 123.063 121.223 -0.201 0.000 2.356 132 L HA 0.653 4.918 4.340 -0.126 0.000 0.277 132 L C -0.370 176.420 176.870 -0.133 0.000 0.996 132 L CA -0.140 54.555 54.840 -0.241 0.000 0.822 132 L CB 1.446 43.309 42.059 -0.325 0.000 1.256 132 L HN 0.764 nan 8.230 nan 0.000 0.413 133 R N 4.056 124.485 120.500 -0.118 0.000 2.599 133 R HA 0.793 5.058 4.340 -0.126 0.000 0.295 133 R C -1.589 174.660 176.300 -0.084 0.000 0.963 133 R CA -0.957 55.093 56.100 -0.084 0.000 0.883 133 R CB 2.413 32.673 30.300 -0.067 0.000 1.171 133 R HN 0.454 nan 8.270 nan 0.000 0.450 134 V N 2.784 122.658 119.914 -0.067 0.000 2.483 134 V HA 0.128 4.172 4.120 -0.126 0.000 0.297 134 V C -0.420 175.652 176.094 -0.035 0.000 1.027 134 V CA -0.731 61.535 62.300 -0.056 0.000 0.855 134 V CB 1.643 33.439 31.823 -0.046 0.000 0.995 134 V HN 0.811 nan 8.190 nan 0.000 0.424 135 D N 4.247 124.632 120.400 -0.025 0.000 2.701 135 D HA -0.187 4.377 4.640 -0.126 0.000 0.235 135 D C 1.338 177.627 176.300 -0.017 0.000 1.155 135 D CA 1.987 55.981 54.000 -0.011 0.000 0.649 135 D CB -1.029 39.771 40.800 0.001 0.000 1.050 135 D HN 1.468 nan 8.370 nan 0.000 0.425 136 G N -2.547 106.238 108.800 -0.025 0.000 2.176 136 G HA2 -0.293 3.591 3.960 -0.126 0.000 0.253 136 G HA3 -0.293 3.591 3.960 -0.126 0.000 0.253 136 G C 0.340 175.224 174.900 -0.026 0.000 0.979 136 G CA 0.248 45.334 45.100 -0.023 0.000 0.641 136 G HN 0.655 nan 8.290 nan 0.000 0.530 137 V N 0.996 120.891 119.914 -0.031 0.000 2.398 137 V HA 0.495 4.540 4.120 -0.126 0.000 0.286 137 V C 0.522 176.591 176.094 -0.042 0.000 1.026 137 V CA -0.817 61.464 62.300 -0.032 0.000 0.868 137 V CB 1.866 33.670 31.823 -0.032 0.000 0.982 137 V HN 0.384 nan 8.190 nan 0.000 0.443 138 E N 2.848 123.025 120.200 -0.038 0.000 2.265 138 E HA 0.165 4.439 4.350 -0.126 0.000 0.272 138 E C 0.643 177.216 176.600 -0.045 0.000 1.067 138 E CA -0.131 56.244 56.400 -0.043 0.000 0.900 138 E CB 1.321 31.001 29.700 -0.033 0.000 1.017 138 E HN 0.706 nan 8.360 nan 0.000 0.431 139 V N 0.882 120.762 119.914 -0.057 0.000 3.621 139 V HA 0.325 4.369 4.120 -0.126 0.000 0.263 139 V C 0.139 176.214 176.094 -0.032 0.000 1.272 139 V CA 0.217 62.474 62.300 -0.073 0.000 1.080 139 V CB 0.653 32.398 31.823 -0.130 0.000 0.816 139 V HN 0.532 nan 8.190 nan 0.000 0.451 140 D N -0.252 120.147 120.400 -0.002 0.000 2.648 140 D HA 0.463 5.027 4.640 -0.126 0.000 0.244 140 D C -1.352 174.954 176.300 0.010 0.000 1.244 140 D CA -0.406 53.628 54.000 0.056 0.000 0.772 140 D CB 2.652 43.565 40.800 0.188 0.000 1.379 140 D HN 0.282 nan 8.370 nan 0.000 0.428 141 R N 2.393 122.913 120.500 0.033 0.000 2.574 141 R HA 0.790 5.054 4.340 -0.126 0.000 0.288 141 R C -1.545 174.782 176.300 0.046 0.000 1.004 141 R CA -0.720 55.387 56.100 0.012 0.000 0.895 141 R CB 1.200 31.505 30.300 0.008 0.000 1.191 141 R HN 0.563 nan 8.270 nan 0.000 0.444 142 I N 2.761 123.356 120.570 0.042 0.000 2.775 142 I HA 0.406 4.500 4.170 -0.126 0.000 0.295 142 I C -1.075 175.081 176.117 0.065 0.000 1.287 142 I CA -0.870 60.473 61.300 0.072 0.000 1.029 142 I CB 2.101 40.167 38.000 0.110 0.000 1.282 142 I HN 0.628 nan 8.210 nan 0.000 0.426 143 R N 5.540 126.090 120.500 0.084 0.000 2.297 143 R HA 0.669 4.933 4.340 -0.126 0.000 0.308 143 R C -0.977 175.375 176.300 0.086 0.000 1.029 143 R CA -0.360 55.796 56.100 0.093 0.000 0.929 143 R CB 1.216 31.605 30.300 0.149 0.000 1.046 143 R HN 0.770 nan 8.270 nan 0.000 0.461 144 C N -0.702 118.627 119.300 0.048 0.000 3.275 144 C HA 0.298 4.682 4.460 -0.126 0.000 0.340 144 C C 0.636 175.619 174.990 -0.012 0.000 1.366 144 C CA -0.944 58.077 59.018 0.004 0.000 1.227 144 C CB 1.215 28.947 27.740 -0.013 0.000 1.512 144 C HN 0.696 nan 8.230 nan 0.000 0.461 145 D N 0.550 120.925 120.400 -0.041 0.000 2.178 145 D HA 0.390 4.954 4.640 -0.126 0.000 0.202 145 D C 1.041 177.330 176.300 -0.018 0.000 0.974 145 D CA 2.578 56.559 54.000 -0.031 0.000 0.841 145 D CB 0.075 40.855 40.800 -0.035 0.000 0.953 145 D HN 1.178 nan 8.370 nan 0.000 0.478 146 G N -1.627 107.154 108.800 -0.032 0.000 2.430 146 G HA2 0.425 4.309 3.960 -0.126 0.000 0.300 146 G HA3 0.425 4.309 3.960 -0.126 0.000 0.300 146 G C -1.974 172.928 174.900 0.003 0.000 1.330 146 G CA -0.885 44.213 45.100 -0.004 0.000 0.813 146 G HN -0.004 nan 8.290 nan 0.000 0.487 147 F N -0.045 119.828 119.950 -0.128 0.000 2.574 147 F HA 0.749 5.206 4.527 -0.117 0.000 0.313 147 F C -0.746 174.966 175.800 -0.146 0.000 1.130 147 F CA -0.863 57.056 58.000 -0.135 0.000 0.936 147 F CB 1.846 40.804 39.000 -0.070 0.000 1.219 147 F HN 0.383 nan 8.300 nan 0.000 0.445 148 I N 5.918 126.224 120.570 -0.439 0.000 2.404 148 I HA 0.477 4.571 4.170 -0.126 0.000 0.293 148 I C -1.030 175.048 176.117 -0.064 0.000 0.992 148 I CA -1.032 60.121 61.300 -0.245 0.000 1.149 148 I CB 1.846 39.624 38.000 -0.369 0.000 1.315 148 I HN 0.224 nan 8.210 nan 0.000 0.446 149 V N 6.027 125.987 119.914 0.076 0.000 2.304 149 V HA 0.648 4.692 4.120 -0.126 0.000 0.278 149 V C 0.184 176.385 176.094 0.178 0.000 1.018 149 V CA -0.406 61.973 62.300 0.131 0.000 0.814 149 V CB 1.046 32.912 31.823 0.072 0.000 1.021 149 V HN 0.820 nan 8.190 nan 0.000 0.440 150 A N 3.620 126.563 122.820 0.205 0.000 2.337 150 A HA 0.909 5.153 4.320 -0.126 0.000 0.331 150 A C 0.398 178.115 177.584 0.221 0.000 1.137 150 A CA -0.268 51.876 52.037 0.179 0.000 0.807 150 A CB 1.515 20.577 19.000 0.103 0.000 1.250 150 A HN 0.803 nan 8.150 nan 0.000 0.468 151 T N -0.871 113.753 114.554 0.116 0.000 2.810 151 T HA 0.251 4.525 4.350 -0.126 0.000 0.277 151 T C 1.245 175.944 174.700 -0.000 0.000 0.973 151 T CA 0.259 62.362 62.100 0.006 0.000 0.949 151 T CB 0.621 69.472 68.868 -0.028 0.000 1.075 151 T HN 0.752 nan 8.240 nan 0.000 0.537 152 Q N 0.296 120.074 119.800 -0.035 0.000 2.170 152 Q HA -0.125 4.139 4.340 -0.126 0.000 0.203 152 Q C 1.917 177.858 176.000 -0.099 0.000 0.976 152 Q CA 1.285 57.064 55.803 -0.040 0.000 0.858 152 Q CB -0.523 28.197 28.738 -0.031 0.000 0.907 152 Q HN 0.714 nan 8.270 nan 0.000 0.433 153 I N 1.600 122.086 120.570 -0.138 0.000 2.315 153 I HA -0.100 3.995 4.170 -0.126 0.000 0.248 153 I C 2.314 178.344 176.117 -0.144 0.000 1.117 153 I CA 1.457 62.623 61.300 -0.224 0.000 1.404 153 I CB -1.506 36.331 38.000 -0.272 0.000 1.071 153 I HN 0.345 nan 8.210 nan 0.000 0.419 154 G N 0.461 109.225 108.800 -0.060 0.000 2.848 154 G HA2 -0.129 3.756 3.960 -0.126 0.000 0.208 154 G HA3 -0.129 3.756 3.960 -0.126 0.000 0.208 154 G C 1.671 176.580 174.900 0.015 0.000 1.152 154 G CA 0.799 45.893 45.100 -0.011 0.000 0.789 154 G HN 0.523 nan 8.290 nan 0.000 0.531 155 S N 0.645 116.346 115.700 0.002 0.000 2.442 155 S HA -0.133 4.261 4.470 -0.126 0.000 0.236 155 S C 1.992 176.655 174.600 0.105 0.000 1.007 155 S CA 1.734 59.965 58.200 0.052 0.000 0.965 155 S CB -0.572 62.649 63.200 0.036 0.000 0.773 155 S HN 0.387 nan 8.310 nan 0.000 0.504 156 T N -2.272 112.274 114.554 -0.012 0.000 3.206 156 T HA 0.597 4.871 4.350 -0.126 0.000 0.253 156 T C 0.885 175.472 174.700 -0.189 0.000 1.042 156 T CA -0.013 62.001 62.100 -0.142 0.000 0.931 156 T CB 0.428 69.118 68.868 -0.297 0.000 1.029 156 T HN 0.433 nan 8.240 nan 0.000 0.564 157 G N 0.001 108.794 108.800 -0.011 0.000 3.414 157 G HA2 0.300 4.184 3.960 -0.126 0.000 0.196 157 G HA3 0.300 4.184 3.960 -0.126 0.000 0.196 157 G C 0.289 175.282 174.900 0.155 0.000 1.486 157 G CA -0.471 44.635 45.100 0.009 0.000 0.811 157 G HN 0.067 nan 8.290 nan 0.000 0.704 158 Y N 1.731 122.045 120.300 0.022 0.000 2.165 158 Y HA -0.095 4.376 4.550 -0.131 0.000 0.286 158 Y C 3.078 179.000 175.900 0.038 0.000 1.155 158 Y CA 1.441 59.557 58.100 0.026 0.000 1.164 158 Y CB -0.756 37.707 38.460 0.004 0.000 0.978 158 Y HN 0.277 nan 8.280 nan 0.000 0.513 159 A N -0.584 122.355 122.820 0.199 0.000 1.902 159 A HA -0.250 3.995 4.320 -0.126 0.000 0.217 159 A C 2.265 179.932 177.584 0.139 0.000 1.181 159 A CA 1.536 53.624 52.037 0.085 0.000 0.623 159 A CB -1.549 17.485 19.000 0.057 0.000 0.818 159 A HN 0.500 nan 8.150 nan 0.000 0.443 160 F N 1.399 121.367 119.950 0.031 0.000 2.091 160 F HA -0.220 4.257 4.527 -0.084 0.000 0.299 160 F C 2.597 178.420 175.800 0.039 0.000 1.103 160 F CA 2.137 60.149 58.000 0.021 0.000 1.228 160 F CB -0.282 38.716 39.000 -0.002 0.000 0.984 160 F HN 0.208 nan 8.300 nan 0.000 0.477 161 S N 0.046 115.944 115.700 0.330 0.000 2.399 161 S HA -0.120 4.274 4.470 -0.126 0.000 0.231 161 S C 2.059 176.723 174.600 0.106 0.000 1.022 161 S CA 0.912 59.243 58.200 0.218 0.000 0.983 161 S CB -0.667 62.672 63.200 0.231 0.000 0.803 161 S HN 0.503 nan 8.310 nan 0.000 0.480 162 A N 0.208 123.081 122.820 0.088 0.000 2.206 162 A HA 0.476 4.720 4.320 -0.126 0.000 0.211 162 A C 1.547 179.152 177.584 0.036 0.000 1.158 162 A CA 0.859 52.892 52.037 -0.005 0.000 0.761 162 A CB -0.522 18.403 19.000 -0.124 0.000 0.801 162 A HN 0.871 nan 8.150 nan 0.000 0.473 163 G N -2.170 106.638 108.800 0.014 0.000 2.143 163 G HA2 0.074 3.958 3.960 -0.126 0.000 0.175 163 G HA3 0.074 3.958 3.960 -0.126 0.000 0.175 163 G C 0.566 175.454 174.900 -0.019 0.000 1.004 163 G CA 0.021 45.130 45.100 0.015 0.000 0.671 163 G HN 1.219 nan 8.290 nan 0.000 0.512 164 G N 0.127 108.905 108.800 -0.037 0.000 2.562 164 G HA2 0.691 4.575 3.960 -0.126 0.000 0.275 164 G HA3 0.691 4.575 3.960 -0.126 0.000 0.275 164 G C -1.512 173.355 174.900 -0.054 0.000 1.196 164 G CA -0.539 44.550 45.100 -0.017 0.000 0.908 164 G HN 0.266 nan 8.290 nan 0.000 0.524 165 P HA 0.272 nan 4.420 nan 0.000 0.277 165 P C -0.441 176.894 177.300 0.057 0.000 1.240 165 P CA -0.433 62.669 63.100 0.005 0.000 0.798 165 P CB 1.521 33.234 31.700 0.022 0.000 0.979 166 V N 2.623 122.584 119.914 0.079 0.000 2.455 166 V HA 0.123 4.167 4.120 -0.126 0.000 0.273 166 V C 0.504 176.628 176.094 0.050 0.000 1.045 166 V CA -0.180 62.176 62.300 0.093 0.000 0.976 166 V CB 1.099 32.984 31.823 0.103 0.000 0.993 166 V HN 0.253 nan 8.190 nan 0.000 0.475 167 V N 5.229 125.156 119.914 0.020 0.000 2.459 167 V HA 0.353 4.397 4.120 -0.126 0.000 0.295 167 V C 0.194 176.275 176.094 -0.022 0.000 1.029 167 V CA -0.942 61.373 62.300 0.026 0.000 0.874 167 V CB 1.832 33.675 31.823 0.034 0.000 0.985 167 V HN 1.049 nan 8.190 nan 0.000 0.438 168 E N 6.954 127.177 120.200 0.040 0.000 2.415 168 E HA 0.132 4.406 4.350 -0.126 0.000 0.262 168 E C -1.855 174.727 176.600 -0.031 0.000 1.038 168 E CA -1.121 55.304 56.400 0.043 0.000 0.921 168 E CB 0.599 30.497 29.700 0.329 0.000 0.950 168 E HN 0.417 nan 8.360 nan 0.000 0.438 169 P HA -0.162 nan 4.420 nan 0.000 0.225 169 P C 0.003 177.156 177.300 -0.245 0.000 1.148 169 P CA 1.308 64.174 63.100 -0.390 0.000 0.779 169 P CB -0.087 31.183 31.700 -0.717 0.000 0.780 170 Y N -1.215 119.207 120.300 0.204 0.000 2.524 170 Y HA 0.285 4.760 4.550 -0.125 0.000 0.266 170 Y C 0.919 176.884 175.900 0.108 0.000 1.180 170 Y CA -0.745 57.462 58.100 0.178 0.000 1.244 170 Y CB 0.244 38.779 38.460 0.125 0.000 1.125 170 Y HN -0.155 nan 8.280 nan 0.000 0.524 171 L N 1.632 122.964 121.223 0.183 0.000 2.283 171 L HA 0.343 4.608 4.340 -0.126 0.000 0.281 171 L C -0.261 176.655 176.870 0.077 0.000 1.033 171 L CA -0.685 54.228 54.840 0.123 0.000 0.848 171 L CB 0.613 42.740 42.059 0.114 0.000 1.226 171 L HN 0.023 nan 8.230 nan 0.000 0.429 172 E N 4.577 124.814 120.200 0.062 0.000 2.257 172 E HA 0.434 4.708 4.350 -0.126 0.000 0.278 172 E C -0.667 175.919 176.600 -0.023 0.000 1.049 172 E CA 0.029 56.435 56.400 0.010 0.000 0.876 172 E CB 0.497 30.197 29.700 -0.000 0.000 1.035 172 E HN 0.810 nan 8.360 nan 0.000 0.419 173 C N 1.378 120.634 119.300 -0.072 0.000 3.275 173 C HA 0.521 4.905 4.460 -0.126 0.000 0.340 173 C C -1.053 173.858 174.990 -0.132 0.000 1.366 173 C CA -1.300 57.680 59.018 -0.063 0.000 1.227 173 C CB 0.297 28.064 27.740 0.045 0.000 1.512 173 C HN 0.613 nan 8.230 nan 0.000 0.461 174 F N 1.014 121.009 119.950 0.074 0.000 2.422 174 F HA 0.729 5.178 4.527 -0.129 0.000 0.333 174 F C 0.178 176.030 175.800 0.088 0.000 1.095 174 F CA -0.592 57.456 58.000 0.079 0.000 1.038 174 F CB 1.393 40.447 39.000 0.090 0.000 1.156 174 F HN 0.351 nan 8.300 nan 0.000 0.483 175 I N 4.240 124.982 120.570 0.288 0.000 2.339 175 I HA 0.295 4.390 4.170 -0.126 0.000 0.290 175 I C -0.765 175.451 176.117 0.165 0.000 0.994 175 I CA -0.255 61.157 61.300 0.187 0.000 1.191 175 I CB 1.226 39.293 38.000 0.112 0.000 1.343 175 I HN 0.312 nan 8.210 nan 0.000 0.458 176 L N 7.613 128.937 121.223 0.169 0.000 2.298 176 L HA 0.685 4.949 4.340 -0.126 0.000 0.284 176 L C -0.590 176.233 176.870 -0.078 0.000 1.013 176 L CA -0.370 54.580 54.840 0.184 0.000 0.824 176 L CB 1.406 43.722 42.059 0.429 0.000 1.221 176 L HN 0.534 nan 8.230 nan 0.000 0.418 177 I N 5.483 125.703 120.570 -0.584 0.000 2.680 177 I HA 0.484 4.578 4.170 -0.126 0.000 0.291 177 I C -2.612 172.781 176.117 -1.206 0.000 1.244 177 I CA -1.726 59.173 61.300 -0.668 0.000 1.042 177 I CB 3.654 41.480 38.000 -0.289 0.000 1.277 177 I HN 0.324 nan 8.210 nan 0.000 0.423 178 P HA 0.346 nan 4.420 nan 0.000 0.281 178 P C -1.010 175.900 177.300 -0.650 0.000 1.249 178 P CA -0.201 62.435 63.100 -0.773 0.000 0.810 178 P CB 1.311 32.721 31.700 -0.483 0.000 1.008 179 I N 1.366 121.667 120.570 -0.449 0.000 2.315 179 I HA 0.343 4.437 4.170 -0.126 0.000 0.291 179 I C 0.700 176.657 176.117 -0.267 0.000 1.006 179 I CA -0.635 60.466 61.300 -0.332 0.000 1.265 179 I CB 0.660 38.511 38.000 -0.249 0.000 1.387 179 I HN 0.506 nan 8.210 nan 0.000 0.475 180 A N 6.528 129.190 122.820 -0.262 0.000 2.362 180 A HA -0.125 4.119 4.320 -0.126 0.000 0.290 180 A C -2.311 175.164 177.584 -0.181 0.000 1.441 180 A CA -0.474 51.457 52.037 -0.176 0.000 0.743 180 A CB -1.792 17.161 19.000 -0.078 0.000 1.125 180 A HN 0.500 nan 8.150 nan 0.000 0.378 181 P HA 0.311 nan 4.420 nan 0.000 0.276 181 P C -0.374 176.934 177.300 0.013 0.000 1.235 181 P CA -0.059 62.895 63.100 -0.244 0.000 0.772 181 P CB 0.478 31.820 31.700 -0.596 0.000 0.871 182 F N 5.546 125.461 119.950 -0.060 0.000 2.499 182 F HA 0.405 4.852 4.527 -0.132 0.000 0.353 182 F C 0.477 176.312 175.800 0.059 0.000 1.196 182 F CA -0.498 57.508 58.000 0.010 0.000 1.244 182 F CB -0.341 38.665 39.000 0.010 0.000 1.577 182 F HN 0.292 nan 8.300 nan 0.000 0.614 183 R N 3.466 123.947 120.500 -0.032 0.000 2.604 183 R HA 0.155 4.419 4.340 -0.126 0.000 0.261 183 R C -0.064 176.316 176.300 0.133 0.000 1.080 183 R CA -0.647 55.449 56.100 -0.008 0.000 0.917 183 R CB 0.600 30.954 30.300 0.091 0.000 1.252 183 R HN 0.333 nan 8.270 nan 0.000 0.456 184 F N 1.649 121.575 119.950 -0.039 0.000 2.126 184 F HA 0.168 4.639 4.527 -0.094 0.000 0.299 184 F C 0.669 176.500 175.800 0.051 0.000 1.096 184 F CA 2.068 60.067 58.000 -0.002 0.000 1.255 184 F CB 0.178 39.156 39.000 -0.037 0.000 0.997 184 F HN 0.490 nan 8.300 nan 0.000 0.479 185 G N -0.786 108.012 108.800 -0.004 0.000 2.524 185 G HA2 0.496 4.381 3.960 -0.126 0.000 0.310 185 G HA3 0.496 4.381 3.960 -0.126 0.000 0.310 185 G C -1.837 173.138 174.900 0.126 0.000 1.279 185 G CA -0.276 44.760 45.100 -0.106 0.000 0.974 185 G HN 0.370 nan 8.290 nan 0.000 0.484 186 W N 0.622 121.865 121.300 -0.096 0.000 3.153 186 W HA 0.739 5.347 4.660 -0.087 0.000 0.316 186 W C -1.902 174.534 176.519 -0.139 0.000 1.255 186 W CA -1.137 56.158 57.345 -0.085 0.000 1.192 186 W CB 1.300 30.714 29.460 -0.077 0.000 1.400 186 W HN 0.361 nan 8.180 nan 0.000 0.568 187 K N 1.520 121.903 120.400 -0.029 0.000 2.502 187 K HA 0.482 4.726 4.320 -0.126 0.000 0.257 187 K C -2.703 173.736 176.600 -0.268 0.000 0.938 187 K CA -1.962 54.164 56.287 -0.269 0.000 0.819 187 K CB 2.612 35.001 32.500 -0.186 0.000 1.333 187 K HN 0.097 nan 8.250 nan 0.000 0.434 188 P HA 0.176 nan 4.420 nan 0.000 0.271 188 P C -1.010 176.173 177.300 -0.195 0.000 1.216 188 P CA 0.136 63.152 63.100 -0.141 0.000 0.776 188 P CB 0.173 31.865 31.700 -0.013 0.000 0.881 189 Y N 0.242 120.619 120.300 0.128 0.000 2.352 189 Y HA 0.482 4.965 4.550 -0.110 0.000 0.339 189 Y C 0.157 176.127 175.900 0.116 0.000 0.992 189 Y CA -1.331 56.838 58.100 0.115 0.000 1.100 189 Y CB 1.676 40.215 38.460 0.131 0.000 1.192 189 Y HN -0.010 nan 8.280 nan 0.000 0.458 190 V N 5.083 125.155 119.914 0.263 0.000 2.357 190 V HA 0.537 4.581 4.120 -0.126 0.000 0.284 190 V C -0.311 175.897 176.094 0.190 0.000 1.018 190 V CA -0.716 61.704 62.300 0.200 0.000 0.841 190 V CB 1.168 33.076 31.823 0.142 0.000 0.991 190 V HN 0.624 nan 8.190 nan 0.000 0.437 191 V N 1.829 121.874 119.914 0.218 0.000 3.102 191 V HA 0.765 4.810 4.120 -0.126 0.000 0.312 191 V C 0.133 176.352 176.094 0.208 0.000 1.135 191 V CA -0.782 61.635 62.300 0.196 0.000 1.022 191 V CB 2.079 34.016 31.823 0.191 0.000 1.056 191 V HN 0.730 nan 8.190 nan 0.000 0.436 192 S N 1.722 117.519 115.700 0.160 0.000 2.549 192 S HA 0.161 4.556 4.470 -0.126 0.000 0.286 192 S C 0.809 175.515 174.600 0.176 0.000 1.314 192 S CA -0.052 58.221 58.200 0.122 0.000 1.062 192 S CB 0.120 63.374 63.200 0.090 0.000 0.865 192 S HN 0.899 nan 8.310 nan 0.000 0.498 193 M N 3.123 122.724 119.600 0.001 0.000 2.659 193 M HA 0.030 4.434 4.480 -0.126 0.000 0.243 193 M C 0.869 177.197 176.300 0.047 0.000 1.111 193 M CA 0.616 55.794 55.300 -0.204 0.000 1.070 193 M CB -0.064 32.258 32.600 -0.464 0.000 1.525 193 M HN 0.661 nan 8.290 nan 0.000 0.517 194 E N 0.464 120.718 120.200 0.090 0.000 2.435 194 E HA 0.041 4.316 4.350 -0.126 0.000 0.195 194 E C 0.205 176.887 176.600 0.138 0.000 1.029 194 E CA 0.378 56.834 56.400 0.093 0.000 0.865 194 E CB 0.039 29.772 29.700 0.056 0.000 0.833 194 E HN 0.520 nan 8.360 nan 0.000 0.510 195 R N 1.140 121.764 120.500 0.206 0.000 2.500 195 R HA 0.282 4.547 4.340 -0.126 0.000 0.275 195 R C 0.486 176.881 176.300 0.158 0.000 1.051 195 R CA -0.398 55.797 56.100 0.159 0.000 1.088 195 R CB 1.070 31.454 30.300 0.139 0.000 1.063 195 R HN -0.147 nan 8.270 nan 0.000 0.511 196 K N 2.647 123.081 120.400 0.057 0.000 2.201 196 K HA 0.240 4.484 4.320 -0.126 0.000 0.278 196 K C -0.629 175.922 176.600 -0.082 0.000 1.027 196 K CA -0.423 55.867 56.287 0.005 0.000 0.909 196 K CB 0.696 33.198 32.500 0.004 0.000 1.062 196 K HN 0.348 nan 8.250 nan 0.000 0.465 197 I N 3.664 124.130 120.570 -0.173 0.000 2.404 197 I HA 0.298 4.392 4.170 -0.126 0.000 0.293 197 I C -0.337 175.684 176.117 -0.159 0.000 0.992 197 I CA -0.556 60.605 61.300 -0.231 0.000 1.149 197 I CB 1.543 39.275 38.000 -0.448 0.000 1.315 197 I HN 0.761 nan 8.210 nan 0.000 0.446 198 E N 4.537 124.657 120.200 -0.133 0.000 2.222 198 E HA 0.614 4.888 4.350 -0.126 0.000 0.267 198 E C -1.302 175.220 176.600 -0.130 0.000 0.884 198 E CA -0.691 55.642 56.400 -0.112 0.000 0.764 198 E CB 3.149 32.802 29.700 -0.079 0.000 1.169 198 E HN 0.249 nan 8.360 nan 0.000 0.413 199 V N 4.027 123.870 119.914 -0.119 0.000 2.487 199 V HA 0.432 4.476 4.120 -0.126 0.000 0.298 199 V C -0.722 175.364 176.094 -0.012 0.000 1.028 199 V CA -0.721 61.511 62.300 -0.114 0.000 0.860 199 V CB 1.276 33.039 31.823 -0.099 0.000 0.991 199 V HN 0.520 nan 8.190 nan 0.000 0.427 200 I N 4.152 124.720 120.570 -0.003 0.000 2.418 200 I HA 0.879 4.974 4.170 -0.126 0.000 0.287 200 I C 0.108 176.262 176.117 0.063 0.000 1.008 200 I CA -0.150 61.188 61.300 0.064 0.000 1.104 200 I CB 1.884 39.892 38.000 0.013 0.000 1.264 200 I HN 0.756 nan 8.210 nan 0.000 0.438 201 A N 4.531 127.414 122.820 0.106 0.000 2.605 201 A HA 0.835 5.079 4.320 -0.126 0.000 0.294 201 A C -1.352 176.139 177.584 -0.156 0.000 1.062 201 A CA -0.797 51.228 52.037 -0.021 0.000 0.682 201 A CB 1.505 20.497 19.000 -0.014 0.000 1.278 201 A HN 0.451 nan 8.150 nan 0.000 0.410 202 E N 1.262 121.369 120.200 -0.156 0.000 2.222 202 E HA 0.486 4.760 4.350 -0.126 0.000 0.272 202 E C -0.687 175.777 176.600 -0.226 0.000 0.982 202 E CA -0.731 55.556 56.400 -0.189 0.000 0.842 202 E CB 1.013 30.652 29.700 -0.100 0.000 1.144 202 E HN 0.614 nan 8.360 nan 0.000 0.397 203 K N -0.646 119.613 120.400 -0.236 0.000 3.150 203 K HA -0.171 4.073 4.320 -0.126 0.000 0.267 203 K C -0.429 176.041 176.600 -0.217 0.000 1.028 203 K CA 0.769 56.946 56.287 -0.184 0.000 0.753 203 K CB -1.651 30.782 32.500 -0.111 0.000 1.288 203 K HN 0.598 nan 8.250 nan 0.000 0.473 204 A N 0.408 122.999 122.820 -0.381 0.000 2.387 204 A HA 0.919 5.163 4.320 -0.126 0.000 0.298 204 A C -0.334 177.103 177.584 -0.245 0.000 1.165 204 A CA -0.853 50.976 52.037 -0.347 0.000 0.814 204 A CB 1.203 19.902 19.000 -0.502 0.000 1.357 204 A HN 0.236 nan 8.150 nan 0.000 0.443 205 I N -0.392 120.176 120.570 -0.004 0.000 2.689 205 I HA 0.564 4.658 4.170 -0.126 0.000 0.299 205 I C -0.882 175.430 176.117 0.325 0.000 1.059 205 I CA -1.065 60.331 61.300 0.160 0.000 1.055 205 I CB 2.065 40.122 38.000 0.095 0.000 1.243 205 I HN 0.388 nan 8.210 nan 0.000 0.425 206 V N 6.224 126.344 119.914 0.342 0.000 2.555 206 V HA 0.662 4.706 4.120 -0.126 0.000 0.302 206 V C -0.916 175.251 176.094 0.122 0.000 1.038 206 V CA -0.353 62.072 62.300 0.208 0.000 0.887 206 V CB 2.019 33.853 31.823 0.019 0.000 0.991 206 V HN 0.464 nan 8.190 nan 0.000 0.434 207 V N 6.063 126.041 119.914 0.106 0.000 2.577 207 V HA 0.771 4.816 4.120 -0.126 0.000 0.303 207 V C 0.178 176.323 176.094 0.084 0.000 1.042 207 V CA -0.399 61.958 62.300 0.095 0.000 0.872 207 V CB 1.614 33.508 31.823 0.118 0.000 0.998 207 V HN 1.099 nan 8.190 nan 0.000 0.423 208 A N 2.591 125.450 122.820 0.065 0.000 2.249 208 A HA 0.666 4.910 4.320 -0.126 0.000 0.314 208 A C 0.374 177.995 177.584 0.061 0.000 1.290 208 A CA -0.241 51.833 52.037 0.061 0.000 0.893 208 A CB 0.005 19.032 19.000 0.045 0.000 1.165 208 A HN 0.960 nan 8.150 nan 0.000 0.530 209 D N 1.712 122.156 120.400 0.073 0.000 2.911 209 D HA -0.207 4.358 4.640 -0.126 0.000 0.227 209 D C 1.150 177.474 176.300 0.041 0.000 1.164 209 D CA 2.706 56.741 54.000 0.059 0.000 0.782 209 D CB -1.331 39.495 40.800 0.043 0.000 1.094 209 D HN 1.883 nan 8.370 nan 0.000 0.425 210 G N -0.961 107.872 108.800 0.055 0.000 2.166 210 G HA2 -0.401 3.483 3.960 -0.126 0.000 0.260 210 G HA3 -0.401 3.483 3.960 -0.126 0.000 0.260 210 G C 0.955 175.864 174.900 0.014 0.000 0.986 210 G CA 1.067 46.181 45.100 0.024 0.000 0.683 210 G HN 0.420 nan 8.290 nan 0.000 0.527 211 Q N -0.925 118.889 119.800 0.023 0.000 2.532 211 Q HA 0.269 4.533 4.340 -0.126 0.000 0.247 211 Q C 1.046 177.056 176.000 0.018 0.000 0.872 211 Q CA 0.831 56.642 55.803 0.014 0.000 0.963 211 Q CB 0.668 29.411 28.738 0.010 0.000 1.159 211 Q HN 0.574 nan 8.270 nan 0.000 0.598 212 K N 1.227 121.643 120.400 0.026 0.000 2.378 212 K HA 0.482 4.726 4.320 -0.126 0.000 0.252 212 K C -1.167 175.457 176.600 0.039 0.000 0.931 212 K CA -0.225 56.078 56.287 0.027 0.000 0.794 212 K CB 1.676 34.188 32.500 0.020 0.000 1.181 212 K HN 0.109 nan 8.250 nan 0.000 0.425 213 S N 1.132 116.857 115.700 0.042 0.000 2.549 213 S HA 0.671 5.066 4.470 -0.126 0.000 0.280 213 S C -1.336 173.300 174.600 0.060 0.000 1.109 213 S CA -0.791 57.444 58.200 0.058 0.000 0.905 213 S CB 2.052 65.288 63.200 0.061 0.000 1.081 213 S HN 0.338 nan 8.310 nan 0.000 0.477 214 V N 1.113 121.078 119.914 0.085 0.000 2.971 214 V HA 0.450 4.494 4.120 -0.126 0.000 0.309 214 V C -1.599 174.585 176.094 0.149 0.000 1.130 214 V CA -0.761 61.596 62.300 0.094 0.000 0.964 214 V CB 2.131 34.002 31.823 0.079 0.000 1.029 214 V HN 1.066 nan 8.190 nan 0.000 0.427 215 D N 4.843 125.311 120.400 0.115 0.000 2.414 215 D HA 0.408 4.972 4.640 -0.126 0.000 0.242 215 D C -0.494 175.927 176.300 0.203 0.000 1.129 215 D CA 0.890 54.955 54.000 0.107 0.000 0.885 215 D CB 0.787 41.612 40.800 0.041 0.000 1.198 215 D HN 0.514 nan 8.370 nan 0.000 0.437 216 F N -0.855 119.098 119.950 0.006 0.000 2.662 216 F HA 0.547 4.997 4.527 -0.128 0.000 0.312 216 F C -1.474 174.326 175.800 -0.000 0.000 1.113 216 F CA -0.970 57.031 58.000 0.003 0.000 0.951 216 F CB 1.757 40.759 39.000 0.003 0.000 1.344 216 F HN 0.021 nan 8.300 nan 0.000 0.462 217 D N 0.883 121.270 120.400 -0.021 0.000 2.819 217 D HA 0.552 5.117 4.640 -0.126 0.000 0.232 217 D C 0.125 176.506 176.300 0.135 0.000 1.160 217 D CA 0.423 54.349 54.000 -0.122 0.000 0.858 217 D CB 2.087 42.841 40.800 -0.078 0.000 1.610 217 D HN 1.180 nan 8.370 nan 0.000 0.481 218 G N 2.216 111.080 108.800 0.105 0.000 2.513 218 G HA2 -0.197 3.687 3.960 -0.126 0.000 0.227 218 G HA3 -0.197 3.687 3.960 -0.126 0.000 0.227 218 G C -0.427 174.628 174.900 0.260 0.000 1.176 218 G CA -0.264 44.924 45.100 0.147 0.000 0.967 218 G HN 0.605 nan 8.290 nan 0.000 0.587 219 E N 0.335 120.631 120.200 0.159 0.000 2.191 219 E HA 0.633 4.907 4.350 -0.126 0.000 0.278 219 E C 0.229 176.818 176.600 -0.018 0.000 0.972 219 E CA -0.718 55.729 56.400 0.079 0.000 0.804 219 E CB 0.953 30.668 29.700 0.024 0.000 1.110 219 E HN 1.021 nan 8.360 nan 0.000 0.394 220 I N 0.397 120.887 120.570 -0.134 0.000 2.569 220 I HA 0.556 4.650 4.170 -0.126 0.000 0.296 220 I C -0.737 175.287 176.117 -0.155 0.000 1.028 220 I CA -0.685 60.469 61.300 -0.243 0.000 1.082 220 I CB 2.407 40.089 38.000 -0.531 0.000 1.264 220 I HN 0.246 nan 8.210 nan 0.000 0.429 221 T N 6.663 121.145 114.554 -0.120 0.000 2.829 221 T HA 0.663 4.937 4.350 -0.126 0.000 0.282 221 T C -0.216 174.437 174.700 -0.079 0.000 0.990 221 T CA -0.235 61.813 62.100 -0.087 0.000 1.028 221 T CB 1.178 70.015 68.868 -0.052 0.000 0.951 221 T HN 0.424 nan 8.240 nan 0.000 0.460 222 I N 3.358 123.879 120.570 -0.081 0.000 2.465 222 I HA 0.487 4.581 4.170 -0.126 0.000 0.291 222 I C -0.068 176.057 176.117 0.013 0.000 1.014 222 I CA -0.677 60.598 61.300 -0.042 0.000 1.093 222 I CB 1.669 39.617 38.000 -0.087 0.000 1.267 222 I HN 0.717 nan 8.210 nan 0.000 0.431 223 E N 5.510 125.786 120.200 0.126 0.000 2.412 223 E HA 0.350 4.624 4.350 -0.126 0.000 0.279 223 E C -1.397 175.344 176.600 0.233 0.000 0.984 223 E CA -1.198 55.327 56.400 0.209 0.000 0.788 223 E CB 2.010 31.778 29.700 0.113 0.000 1.277 223 E HN 0.369 nan 8.360 nan 0.000 0.455 224 K N 1.446 121.981 120.400 0.225 0.000 2.451 224 K HA 0.071 4.316 4.320 -0.126 0.000 0.280 224 K C -0.077 176.571 176.600 0.081 0.000 1.020 224 K CA 0.196 56.549 56.287 0.109 0.000 1.008 224 K CB 0.578 33.101 32.500 0.038 0.000 0.917 224 K HN 0.616 nan 8.250 nan 0.000 0.478 225 S N 2.761 118.507 115.700 0.077 0.000 2.730 225 S HA 0.216 4.610 4.470 -0.126 0.000 0.284 225 S C 0.481 175.077 174.600 -0.006 0.000 1.153 225 S CA -0.702 57.544 58.200 0.077 0.000 0.995 225 S CB 1.420 64.716 63.200 0.159 0.000 1.058 225 S HN 0.671 nan 8.310 nan 0.000 0.552 226 E N -0.242 119.891 120.200 -0.112 0.000 2.489 226 E HA 0.180 4.454 4.350 -0.126 0.000 0.193 226 E C -0.947 175.285 176.600 -0.614 0.000 1.057 226 E CA 0.297 56.462 56.400 -0.393 0.000 0.866 226 E CB -0.135 29.212 29.700 -0.589 0.000 0.916 226 E HN 0.632 nan 8.360 nan 0.000 0.500 227 F N 2.182 122.136 119.950 0.007 0.000 2.451 227 F HA 0.275 4.725 4.527 -0.127 0.000 0.367 227 F C -2.062 173.738 175.800 0.001 0.000 1.100 227 F CA -2.302 55.698 58.000 -0.000 0.000 1.171 227 F CB 1.339 40.339 39.000 -0.001 0.000 1.405 227 F HN -0.163 nan 8.300 nan 0.000 0.482 228 P HA 0.207 nan 4.420 nan 0.000 0.274 228 P C -0.481 176.859 177.300 0.066 0.000 1.246 228 P CA -0.368 62.780 63.100 0.080 0.000 0.795 228 P CB 1.022 32.740 31.700 0.030 0.000 1.006 229 A N 1.254 124.122 122.820 0.079 0.000 2.401 229 A HA 0.415 4.659 4.320 -0.126 0.000 0.259 229 A C -0.146 177.370 177.584 -0.113 0.000 1.103 229 A CA -0.222 51.796 52.037 -0.031 0.000 0.789 229 A CB -0.265 18.799 19.000 0.106 0.000 1.035 229 A HN 0.337 nan 8.150 nan 0.000 0.491 230 V N 3.138 122.835 119.914 -0.361 0.000 2.448 230 V HA 0.560 4.604 4.120 -0.126 0.000 0.295 230 V C -0.776 174.977 176.094 -0.568 0.000 1.025 230 V CA -0.158 61.961 62.300 -0.302 0.000 0.859 230 V CB 0.781 32.485 31.823 -0.198 0.000 0.988 230 V HN 0.743 nan 8.190 nan 0.000 0.431 231 F N 2.592 122.559 119.950 0.029 0.000 2.577 231 F HA 0.640 5.091 4.527 -0.125 0.000 0.318 231 F C 0.071 175.857 175.800 -0.023 0.000 1.065 231 F CA -0.877 57.176 58.000 0.088 0.000 0.929 231 F CB 1.546 40.734 39.000 0.313 0.000 1.237 231 F HN 0.296 nan 8.300 nan 0.000 0.468 232 F N 1.361 121.475 119.950 0.274 0.000 2.553 232 F HA 0.099 4.550 4.527 -0.127 0.000 0.356 232 F C 0.800 176.820 175.800 0.366 0.000 1.142 232 F CA -0.212 57.879 58.000 0.151 0.000 1.322 232 F CB 0.459 39.454 39.000 -0.008 0.000 1.126 232 F HN 0.311 nan 8.300 nan 0.000 0.599 233 K N 2.599 123.239 120.400 0.401 0.000 2.447 233 K HA -0.061 4.183 4.320 -0.126 0.000 0.281 233 K C -0.370 176.432 176.600 0.337 0.000 1.031 233 K CA -0.157 56.318 56.287 0.314 0.000 1.019 233 K CB 0.172 32.792 32.500 0.200 0.000 0.918 233 K HN 0.533 nan 8.250 nan 0.000 0.476 234 N N 4.099 122.950 118.700 0.252 0.000 2.546 234 N HA 0.008 4.673 4.740 -0.126 0.000 0.238 234 N C 0.130 175.726 175.510 0.143 0.000 0.984 234 N CA -0.114 53.016 53.050 0.133 0.000 0.935 234 N CB 1.253 39.669 38.487 -0.118 0.000 1.122 234 N HN 0.727 nan 8.380 nan 0.000 0.510 235 E N 2.193 122.472 120.200 0.131 0.000 2.333 235 E HA -0.085 4.189 4.350 -0.126 0.000 0.198 235 E C 0.070 176.741 176.600 0.118 0.000 1.007 235 E CA 0.913 57.381 56.400 0.113 0.000 0.845 235 E CB 0.382 30.134 29.700 0.087 0.000 0.766 235 E HN 0.547 nan 8.360 nan 0.000 0.507 236 K N -0.047 120.413 120.400 0.100 0.000 2.397 236 K HA 0.103 4.347 4.320 -0.126 0.000 0.202 236 K C 1.575 178.229 176.600 0.090 0.000 1.022 236 K CA -0.273 56.072 56.287 0.096 0.000 1.141 236 K CB 0.421 32.953 32.500 0.054 0.000 0.857 236 K HN -0.031 nan 8.250 nan 0.000 0.514 237 R N 0.685 121.256 120.500 0.119 0.000 2.083 237 R HA -0.160 4.104 4.340 -0.126 0.000 0.237 237 R C 1.887 178.234 176.300 0.078 0.000 1.137 237 R CA 1.540 57.673 56.100 0.056 0.000 0.951 237 R CB -0.198 30.168 30.300 0.110 0.000 0.851 237 R HN 0.202 nan 8.270 nan 0.000 0.434 238 F N 1.449 121.472 119.950 0.122 0.000 2.113 238 F HA -0.159 4.293 4.527 -0.125 0.000 0.297 238 F C 2.635 178.500 175.800 0.109 0.000 1.103 238 F CA 1.570 59.637 58.000 0.112 0.000 1.248 238 F CB -0.274 38.870 39.000 0.242 0.000 0.999 238 F HN -0.092 nan 8.300 nan 0.000 0.475 239 R N 0.608 121.257 120.500 0.247 0.000 2.091 239 R HA -0.184 4.080 4.340 -0.126 0.000 0.238 239 R C 1.664 178.003 176.300 0.065 0.000 1.136 239 R CA 1.869 58.081 56.100 0.188 0.000 0.959 239 R CB -0.703 29.709 30.300 0.187 0.000 0.856 239 R HN 0.303 nan 8.270 nan 0.000 0.437 240 N N 1.141 119.829 118.700 -0.021 0.000 2.396 240 N HA -0.128 4.536 4.740 -0.126 0.000 0.180 240 N C 1.619 177.018 175.510 -0.185 0.000 1.028 240 N CA 0.429 53.433 53.050 -0.076 0.000 0.893 240 N CB -0.297 38.136 38.487 -0.090 0.000 0.967 240 N HN 0.159 nan 8.380 nan 0.000 0.440 241 L N 0.295 121.301 121.223 -0.363 0.000 2.013 241 L HA -0.121 4.143 4.340 -0.126 0.000 0.212 241 L C 1.622 178.169 176.870 -0.539 0.000 1.073 241 L CA 1.685 56.179 54.840 -0.577 0.000 0.753 241 L CB -0.797 40.693 42.059 -0.949 0.000 0.890 241 L HN 0.004 nan 8.230 nan 0.000 0.432 242 F N -0.481 119.346 119.950 -0.205 0.000 2.146 242 F HA -0.001 4.447 4.527 -0.131 0.000 0.298 242 F C 2.443 178.184 175.800 -0.099 0.000 1.096 242 F CA 1.146 59.058 58.000 -0.147 0.000 1.275 242 F CB -1.284 37.622 39.000 -0.158 0.000 1.008 242 F HN 0.186 nan 8.300 nan 0.000 0.480 243 G N -0.035 108.802 108.800 0.061 0.000 2.403 243 G HA2 -0.166 3.718 3.960 -0.126 0.000 0.216 243 G HA3 -0.166 3.718 3.960 -0.126 0.000 0.216 243 G C 1.679 176.556 174.900 -0.038 0.000 1.154 243 G CA 0.411 45.521 45.100 0.016 0.000 0.784 243 G HN 0.224 nan 8.290 nan 0.000 0.538 244 K N -0.003 120.341 120.400 -0.092 0.000 2.057 244 K HA -0.000 4.244 4.320 -0.126 0.000 0.207 244 K C 2.568 179.078 176.600 -0.150 0.000 1.049 244 K CA 0.937 57.145 56.287 -0.132 0.000 0.931 244 K CB -0.321 32.069 32.500 -0.183 0.000 0.714 244 K HN 0.182 nan 8.250 nan 0.000 0.440 245 V N 1.466 121.285 119.914 -0.158 0.000 2.343 245 V HA -0.248 3.796 4.120 -0.126 0.000 0.247 245 V C 2.230 178.300 176.094 -0.039 0.000 1.051 245 V CA 1.646 63.855 62.300 -0.151 0.000 1.036 245 V CB -0.429 31.348 31.823 -0.076 0.000 0.654 245 V HN 0.289 nan 8.190 nan 0.000 0.451 246 R N 0.346 120.851 120.500 0.008 0.000 2.152 246 R HA -0.117 4.147 4.340 -0.126 0.000 0.232 246 R C 2.346 178.653 176.300 0.011 0.000 1.117 246 R CA 1.554 57.677 56.100 0.038 0.000 0.981 246 R CB -0.312 30.011 30.300 0.039 0.000 0.870 246 R HN 0.677 nan 8.270 nan 0.000 0.451 247 S N -0.080 115.604 115.700 -0.027 0.000 2.593 247 S HA 0.092 4.486 4.470 -0.126 0.000 0.217 247 S C 0.835 175.402 174.600 -0.054 0.000 0.966 247 S CA -0.284 57.894 58.200 -0.036 0.000 0.914 247 S CB -0.091 63.080 63.200 -0.048 0.000 0.776 247 S HN 0.088 nan 8.310 nan 0.000 0.523 248 I N 2.606 123.127 120.570 -0.081 0.000 2.752 248 I HA 0.426 4.520 4.170 -0.126 0.000 0.289 248 I C 1.100 177.195 176.117 -0.036 0.000 1.197 248 I CA 0.989 62.218 61.300 -0.119 0.000 1.432 248 I CB 0.196 38.028 38.000 -0.280 0.000 1.359 248 I HN 0.530 nan 8.210 nan 0.000 0.571 249 G N 0.000 108.774 108.800 -0.044 0.000 5.446 249 G HA2 0.000 3.884 3.960 -0.126 0.000 0.244 249 G HA3 0.000 3.884 3.960 -0.126 0.000 0.244 249 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925