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 1rzm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVVLKPGST EEDIRKVVKL AESYNLKCHI SKGQERTVIG IIGDDRYVVA DATA SEQUENCE DKFESLDCVE SVVRVLKPYK LVSREFHPED TVIDLGDVKI GNGYFTIIAG DATA SEQUENCE PCSVEGREML METAHFLSEL GVKVLRGGAY KPRTSPYSFQ GLGEKGLEYL DATA SEQUENCE REAADKYGMY VVTEALGEDD LPKVAEYADI IQIGARNAQN FRLLSKAGSY DATA SEQUENCE NKPVLLKRGF MNTIEEFLLS AEYIANSGNT KIILCERGIR TFEKATRNTL DATA SEQUENCE DISAVPIIRK ESHLPILVDP SHSGGRRDLV IPLSRAAIAV GAHGIIVEVH DATA SEQUENCE PEPEKALSDG KQSLDFELFK ELVQEMKKLA DALGVKVN 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 0.000 176.248 176.300 -0.087 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 I N 2.321 122.813 120.570 -0.130 0.000 2.465 2 I HA 0.706 4.874 4.170 -0.004 0.000 0.291 2 I C -1.177 174.801 176.117 -0.231 0.000 1.014 2 I CA -1.035 60.087 61.300 -0.297 0.000 1.093 2 I CB 1.938 39.791 38.000 -0.245 0.000 1.267 2 I HN 0.364 nan 8.210 nan 0.000 0.431 3 V N 6.741 126.476 119.914 -0.300 0.000 2.334 3 V HA 0.191 4.308 4.120 -0.004 0.000 0.267 3 V C 0.402 176.404 176.094 -0.153 0.000 1.040 3 V CA -0.568 61.593 62.300 -0.231 0.000 0.866 3 V CB 1.066 32.692 31.823 -0.328 0.000 1.019 3 V HN 0.584 nan 8.190 nan 0.000 0.468 4 V N 7.145 127.001 119.914 -0.095 0.000 2.387 4 V HA 0.231 4.348 4.120 -0.004 0.000 0.260 4 V C 0.393 176.460 176.094 -0.045 0.000 1.054 4 V CA -0.206 62.053 62.300 -0.069 0.000 0.967 4 V CB 0.513 32.309 31.823 -0.046 0.000 1.036 4 V HN 0.610 nan 8.190 nan 0.000 0.481 5 L N 4.782 125.977 121.223 -0.047 0.000 2.426 5 L HA 0.287 4.624 4.340 -0.004 0.000 0.271 5 L C 0.896 177.753 176.870 -0.021 0.000 1.169 5 L CA -0.302 54.521 54.840 -0.028 0.000 0.836 5 L CB 0.488 42.529 42.059 -0.030 0.000 1.112 5 L HN 0.565 nan 8.230 nan 0.000 0.465 6 K N 3.421 123.815 120.400 -0.011 0.000 2.527 6 K HA -0.024 4.294 4.320 -0.004 0.000 0.278 6 K C -1.580 175.013 176.600 -0.011 0.000 0.981 6 K CA -1.051 55.232 56.287 -0.008 0.000 1.009 6 K CB 0.184 32.682 32.500 -0.002 0.000 0.895 6 K HN 0.321 nan 8.250 nan 0.000 0.493 7 P HA -0.194 nan 4.420 nan 0.000 0.231 7 P C 0.193 177.487 177.300 -0.009 0.000 1.150 7 P CA 1.156 64.250 63.100 -0.010 0.000 0.769 7 P CB 0.084 31.780 31.700 -0.007 0.000 0.785 8 G N -3.655 105.140 108.800 -0.009 0.000 4.731 8 G HA2 0.019 3.977 3.960 -0.004 0.000 0.224 8 G HA3 0.019 3.977 3.960 -0.004 0.000 0.224 8 G C 0.031 174.926 174.900 -0.008 0.000 0.955 8 G CA -0.154 44.941 45.100 -0.008 0.000 0.809 8 G HN 0.070 nan 8.290 nan 0.000 0.307 9 S N 0.358 116.052 115.700 -0.009 0.000 2.569 9 S HA 0.446 4.913 4.470 -0.004 0.000 0.274 9 S C 0.574 175.168 174.600 -0.009 0.000 1.353 9 S CA 0.626 58.822 58.200 -0.007 0.000 1.023 9 S CB 1.545 64.741 63.200 -0.008 0.000 0.876 9 S HN 0.429 nan 8.310 nan 0.000 0.540 10 T N -0.555 113.995 114.554 -0.006 0.000 2.950 10 T HA 0.314 4.661 4.350 -0.004 0.000 0.288 10 T C 1.150 175.845 174.700 -0.008 0.000 1.035 10 T CA -0.623 61.472 62.100 -0.007 0.000 1.028 10 T CB 1.255 70.119 68.868 -0.005 0.000 1.109 10 T HN 0.631 nan 8.240 nan 0.000 0.514 11 E N 1.267 121.462 120.200 -0.009 0.000 2.108 11 E HA -0.224 4.124 4.350 -0.004 0.000 0.203 11 E C 1.777 178.373 176.600 -0.007 0.000 1.022 11 E CA 2.570 58.964 56.400 -0.009 0.000 0.823 11 E CB -0.211 29.484 29.700 -0.009 0.000 0.744 11 E HN 0.788 nan 8.360 nan 0.000 0.456 12 E N -0.427 119.770 120.200 -0.005 0.000 2.085 12 E HA -0.234 4.113 4.350 -0.004 0.000 0.194 12 E C 1.496 178.096 176.600 -0.000 0.000 0.994 12 E CA 1.498 57.896 56.400 -0.003 0.000 0.801 12 E CB -0.096 29.602 29.700 -0.004 0.000 0.743 12 E HN 0.348 nan 8.360 nan 0.000 0.453 13 D N 0.611 121.012 120.400 0.001 0.000 2.092 13 D HA -0.185 4.453 4.640 -0.004 0.000 0.193 13 D C 2.115 178.422 176.300 0.012 0.000 0.994 13 D CA 1.038 55.042 54.000 0.007 0.000 0.828 13 D CB -0.365 40.439 40.800 0.006 0.000 0.963 13 D HN 0.307 nan 8.370 nan 0.000 0.450 14 I N 0.774 121.346 120.570 0.003 0.000 2.145 14 I HA -0.305 3.863 4.170 -0.004 0.000 0.244 14 I C 2.651 178.773 176.117 0.008 0.000 1.075 14 I CA 1.209 62.509 61.300 -0.001 0.000 1.332 14 I CB -0.164 37.828 38.000 -0.014 0.000 1.033 14 I HN -0.033 nan 8.210 nan 0.000 0.410 15 R N 1.847 122.350 120.500 0.005 0.000 2.153 15 R HA -0.140 4.198 4.340 -0.004 0.000 0.218 15 R C 2.045 178.355 176.300 0.017 0.000 1.072 15 R CA 1.135 57.239 56.100 0.006 0.000 0.990 15 R CB -0.013 30.285 30.300 -0.003 0.000 0.889 15 R HN 0.462 nan 8.270 nan 0.000 0.452 16 K N -0.455 119.957 120.400 0.020 0.000 2.525 16 K HA 0.042 4.359 4.320 -0.004 0.000 0.192 16 K C 1.332 177.964 176.600 0.053 0.000 1.029 16 K CA 0.511 56.810 56.287 0.020 0.000 1.029 16 K CB 0.426 32.932 32.500 0.009 0.000 0.814 16 K HN -0.031 nan 8.250 nan 0.000 0.503 17 V N 0.685 120.653 119.914 0.089 0.000 2.825 17 V HA -0.100 4.018 4.120 -0.004 0.000 0.246 17 V C 2.135 178.366 176.094 0.228 0.000 1.068 17 V CA 0.518 62.938 62.300 0.200 0.000 1.088 17 V CB 0.591 32.510 31.823 0.160 0.000 0.733 17 V HN 0.125 nan 8.190 nan 0.000 0.468 18 V N 1.544 121.521 119.914 0.104 0.000 2.244 18 V HA -0.232 3.885 4.120 -0.004 0.000 0.244 18 V C 2.441 178.572 176.094 0.061 0.000 1.042 18 V CA 2.441 64.781 62.300 0.067 0.000 1.006 18 V CB -0.653 31.178 31.823 0.013 0.000 0.641 18 V HN 0.719 nan 8.190 nan 0.000 0.446 19 K N 0.291 120.708 120.400 0.028 0.000 2.439 19 K HA -0.092 4.226 4.320 -0.004 0.000 0.197 19 K C 1.987 178.574 176.600 -0.023 0.000 1.041 19 K CA 1.079 57.362 56.287 -0.005 0.000 0.970 19 K CB -0.252 32.233 32.500 -0.024 0.000 0.773 19 K HN 0.381 nan 8.250 nan 0.000 0.479 20 L N 1.484 122.716 121.223 0.016 0.000 2.044 20 L HA 0.063 4.400 4.340 -0.004 0.000 0.205 20 L C 2.423 179.314 176.870 0.036 0.000 1.075 20 L CA 1.768 56.583 54.840 -0.040 0.000 0.747 20 L CB -0.656 41.358 42.059 -0.075 0.000 0.903 20 L HN 0.216 nan 8.230 nan 0.000 0.435 21 A N -0.509 122.442 122.820 0.218 0.000 1.858 21 A HA -0.207 4.111 4.320 -0.004 0.000 0.216 21 A C 2.147 179.829 177.584 0.164 0.000 1.190 21 A CA 1.740 53.986 52.037 0.348 0.000 0.617 21 A CB -0.765 18.463 19.000 0.380 0.000 0.827 21 A HN 0.595 nan 8.150 nan 0.000 0.443 22 E N -0.338 119.904 120.200 0.070 0.000 2.333 22 E HA -0.118 4.230 4.350 -0.004 0.000 0.198 22 E C 1.959 178.536 176.600 -0.038 0.000 1.007 22 E CA 0.886 57.294 56.400 0.014 0.000 0.845 22 E CB -0.108 29.587 29.700 -0.009 0.000 0.766 22 E HN 0.562 nan 8.360 nan 0.000 0.507 23 S N -0.540 115.097 115.700 -0.106 0.000 2.461 23 S HA -0.073 4.394 4.470 -0.004 0.000 0.228 23 S C 0.705 175.078 174.600 -0.378 0.000 1.005 23 S CA 0.547 58.581 58.200 -0.277 0.000 0.942 23 S CB 0.097 63.044 63.200 -0.421 0.000 0.776 23 S HN 0.271 nan 8.310 nan 0.000 0.514 24 Y N 1.838 122.127 120.300 -0.019 0.000 2.720 24 Y HA 0.468 5.015 4.550 -0.004 0.000 0.277 24 Y C 0.728 176.630 175.900 0.002 0.000 1.144 24 Y CA -1.083 57.008 58.100 -0.014 0.000 1.221 24 Y CB -0.358 38.090 38.460 -0.020 0.000 1.163 24 Y HN 0.124 nan 8.280 nan 0.000 0.537 25 N N 1.105 119.859 118.700 0.089 0.000 2.721 25 N HA -0.204 4.534 4.740 -0.004 0.000 0.249 25 N C -1.005 174.548 175.510 0.070 0.000 1.072 25 N CA 0.853 53.939 53.050 0.060 0.000 0.710 25 N CB -1.126 37.388 38.487 0.046 0.000 0.993 25 N HN 0.388 nan 8.380 nan 0.000 0.547 26 L N 0.259 121.540 121.223 0.096 0.000 2.334 26 L HA 0.421 4.758 4.340 -0.004 0.000 0.273 26 L C 0.547 177.448 176.870 0.051 0.000 1.013 26 L CA -0.811 54.080 54.840 0.085 0.000 0.816 26 L CB 1.545 43.689 42.059 0.142 0.000 1.278 26 L HN -0.132 nan 8.230 nan 0.000 0.431 27 K N 1.118 121.534 120.400 0.027 0.000 2.130 27 K HA 0.570 4.887 4.320 -0.004 0.000 0.268 27 K C -1.076 175.480 176.600 -0.074 0.000 0.983 27 K CA -0.618 55.650 56.287 -0.032 0.000 0.893 27 K CB 1.565 34.057 32.500 -0.012 0.000 1.066 27 K HN 0.458 nan 8.250 nan 0.000 0.450 28 C N 1.531 120.714 119.300 -0.196 0.000 2.401 28 C HA 0.457 4.914 4.460 -0.004 0.000 0.356 28 C C -0.426 174.283 174.990 -0.469 0.000 1.192 28 C CA -0.709 58.184 59.018 -0.208 0.000 2.028 28 C CB 0.364 28.029 27.740 -0.125 0.000 2.344 28 C HN 0.754 nan 8.230 nan 0.000 0.525 29 H N 1.455 120.506 119.070 -0.031 0.000 3.239 29 H HA 0.336 4.890 4.556 -0.003 0.000 0.320 29 H C -1.071 174.223 175.328 -0.057 0.000 1.074 29 H CA -0.208 55.845 56.048 0.007 0.000 1.553 29 H CB 0.936 30.774 29.762 0.126 0.000 1.752 29 H HN 0.440 nan 8.280 nan 0.000 0.513 30 I N 2.052 122.636 120.570 0.023 0.000 2.441 30 I HA 0.094 4.262 4.170 -0.004 0.000 0.287 30 I C 0.769 176.870 176.117 -0.027 0.000 1.049 30 I CA 0.321 61.606 61.300 -0.026 0.000 1.381 30 I CB 1.114 39.094 38.000 -0.034 0.000 1.409 30 I HN 0.355 nan 8.210 nan 0.000 0.523 31 S N 6.194 121.843 115.700 -0.085 0.000 2.746 31 S HA 0.429 4.897 4.470 -0.004 0.000 0.273 31 S C -0.658 173.850 174.600 -0.152 0.000 1.172 31 S CA -0.910 57.196 58.200 -0.157 0.000 1.116 31 S CB 0.215 63.286 63.200 -0.216 0.000 1.057 31 S HN 0.508 nan 8.310 nan 0.000 0.483 32 K N 3.544 123.866 120.400 -0.130 0.000 2.250 32 K HA 0.435 4.753 4.320 -0.004 0.000 0.285 32 K C 0.974 177.508 176.600 -0.110 0.000 1.097 32 K CA -0.260 55.968 56.287 -0.098 0.000 0.913 32 K CB 0.934 33.395 32.500 -0.066 0.000 1.179 32 K HN 0.681 nan 8.250 nan 0.000 0.462 33 G N 1.228 109.966 108.800 -0.104 0.000 2.494 33 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.270 33 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.270 33 G C 0.339 175.208 174.900 -0.053 0.000 1.423 33 G CA -0.159 44.887 45.100 -0.089 0.000 1.055 33 G HN 0.620 nan 8.290 nan 0.000 0.536 34 Q N -1.445 118.333 119.800 -0.036 0.000 2.297 34 Q HA 0.073 4.411 4.340 -0.004 0.000 0.203 34 Q C 1.843 177.833 176.000 -0.017 0.000 0.931 34 Q CA 0.815 56.605 55.803 -0.021 0.000 0.885 34 Q CB 0.341 29.072 28.738 -0.011 0.000 0.991 34 Q HN 0.723 nan 8.270 nan 0.000 0.498 35 E N -0.864 119.325 120.200 -0.018 0.000 2.539 35 E HA 0.216 4.563 4.350 -0.004 0.000 0.215 35 E C -0.272 176.317 176.600 -0.018 0.000 0.965 35 E CA 0.029 56.420 56.400 -0.014 0.000 1.019 35 E CB 1.129 30.825 29.700 -0.007 0.000 1.059 35 E HN -0.029 nan 8.360 nan 0.000 0.496 36 R N 0.162 120.645 120.500 -0.028 0.000 2.680 36 R HA 0.365 4.702 4.340 -0.004 0.000 0.269 36 R C -1.282 174.988 176.300 -0.050 0.000 1.026 36 R CA -0.514 55.565 56.100 -0.034 0.000 0.889 36 R CB 2.216 32.498 30.300 -0.031 0.000 1.241 36 R HN -0.166 nan 8.270 nan 0.000 0.463 37 T N 1.972 116.494 114.554 -0.053 0.000 2.821 37 T HA 0.357 4.704 4.350 -0.004 0.000 0.307 37 T C -0.453 174.197 174.700 -0.083 0.000 1.034 37 T CA -0.484 61.576 62.100 -0.067 0.000 0.953 37 T CB 1.004 69.840 68.868 -0.053 0.000 0.968 37 T HN 0.151 nan 8.240 nan 0.000 0.462 38 V N 5.112 124.961 119.914 -0.108 0.000 2.483 38 V HA 0.551 4.669 4.120 -0.004 0.000 0.295 38 V C -0.029 175.955 176.094 -0.184 0.000 1.035 38 V CA -0.915 61.298 62.300 -0.145 0.000 0.896 38 V CB 1.758 33.493 31.823 -0.148 0.000 0.986 38 V HN 0.787 nan 8.190 nan 0.000 0.447 39 I N 3.529 123.957 120.570 -0.237 0.000 2.390 39 I HA 0.444 4.612 4.170 -0.004 0.000 0.283 39 I C 0.836 176.689 176.117 -0.441 0.000 1.016 39 I CA -0.263 60.879 61.300 -0.263 0.000 1.151 39 I CB 1.536 39.410 38.000 -0.210 0.000 1.293 39 I HN 0.773 nan 8.210 nan 0.000 0.458 40 G N 7.476 115.922 108.800 -0.590 0.000 2.380 40 G HA2 0.479 4.436 3.960 -0.004 0.000 0.262 40 G HA3 0.479 4.436 3.960 -0.004 0.000 0.262 40 G C -0.318 174.358 174.900 -0.373 0.000 1.243 40 G CA -0.283 44.121 45.100 -1.161 0.000 0.865 40 G HN 0.373 nan 8.290 nan 0.000 0.513 41 I N 2.639 123.058 120.570 -0.252 0.000 2.378 41 I HA 0.427 4.595 4.170 -0.004 0.000 0.291 41 I C 0.027 176.207 176.117 0.105 0.000 0.992 41 I CA -0.907 60.347 61.300 -0.076 0.000 1.154 41 I CB 1.435 39.289 38.000 -0.243 0.000 1.315 41 I HN 0.280 nan 8.210 nan 0.000 0.448 42 I N 4.350 124.992 120.570 0.121 0.000 2.465 42 I HA 0.807 4.975 4.170 -0.004 0.000 0.291 42 I C 0.217 176.346 176.117 0.021 0.000 1.014 42 I CA -0.301 61.055 61.300 0.094 0.000 1.093 42 I CB 2.243 40.339 38.000 0.160 0.000 1.267 42 I HN 0.751 nan 8.210 nan 0.000 0.431 43 G N 4.010 112.790 108.800 -0.033 0.000 2.352 43 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.303 43 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.303 43 G C -0.501 174.349 174.900 -0.084 0.000 1.593 43 G CA -0.656 44.421 45.100 -0.038 0.000 0.963 43 G HN 0.519 nan 8.290 nan 0.000 0.685 44 D N 0.311 120.678 120.400 -0.055 0.000 2.117 44 D HA -0.069 4.569 4.640 -0.004 0.000 0.197 44 D C 1.222 177.480 176.300 -0.069 0.000 0.987 44 D CA 1.284 55.251 54.000 -0.055 0.000 0.829 44 D CB 0.226 41.012 40.800 -0.022 0.000 0.961 44 D HN 0.419 nan 8.370 nan 0.000 0.460 45 D N 0.405 120.774 120.400 -0.052 0.000 2.325 45 D HA -0.013 4.625 4.640 -0.004 0.000 0.234 45 D C 1.942 178.191 176.300 -0.085 0.000 1.122 45 D CA -0.044 53.927 54.000 -0.048 0.000 0.850 45 D CB -0.013 40.774 40.800 -0.022 0.000 0.921 45 D HN 0.424 nan 8.370 nan 0.000 0.513 46 R N -0.049 120.345 120.500 -0.176 0.000 2.105 46 R HA -0.199 4.139 4.340 -0.004 0.000 0.239 46 R C 1.139 177.357 176.300 -0.136 0.000 1.135 46 R CA 1.194 57.178 56.100 -0.193 0.000 0.967 46 R CB -0.788 29.305 30.300 -0.346 0.000 0.861 46 R HN 0.192 nan 8.270 nan 0.000 0.442 47 Y N 0.973 121.289 120.300 0.027 0.000 2.457 47 Y HA 0.073 4.621 4.550 -0.004 0.000 0.292 47 Y C 2.375 178.271 175.900 -0.006 0.000 1.125 47 Y CA -0.110 58.001 58.100 0.017 0.000 1.254 47 Y CB -0.159 38.305 38.460 0.007 0.000 1.012 47 Y HN -0.152 nan 8.280 nan 0.000 0.555 48 V N -1.248 118.717 119.914 0.086 0.000 2.759 48 V HA -0.136 3.982 4.120 -0.004 0.000 0.256 48 V C 1.641 177.688 176.094 -0.079 0.000 1.080 48 V CA 1.369 63.671 62.300 0.004 0.000 1.101 48 V CB -0.272 31.532 31.823 -0.032 0.000 0.698 48 V HN 0.246 nan 8.190 nan 0.000 0.477 49 V N -0.015 119.835 119.914 -0.107 0.000 3.271 49 V HA 0.443 4.561 4.120 -0.004 0.000 0.327 49 V C 1.978 178.063 176.094 -0.015 0.000 1.389 49 V CA 0.726 62.884 62.300 -0.236 0.000 1.156 49 V CB 0.267 31.772 31.823 -0.530 0.000 1.103 49 V HN 0.410 nan 8.190 nan 0.000 0.453 50 A N 0.197 123.082 122.820 0.109 0.000 2.125 50 A HA -0.132 4.186 4.320 -0.004 0.000 0.219 50 A C 1.782 179.440 177.584 0.123 0.000 1.156 50 A CA 1.629 53.790 52.037 0.207 0.000 0.671 50 A CB -0.275 18.832 19.000 0.178 0.000 0.794 50 A HN 0.732 nan 8.150 nan 0.000 0.459 51 D N 0.996 121.407 120.400 0.019 0.000 2.077 51 D HA -0.185 4.452 4.640 -0.004 0.000 0.193 51 D C 1.400 177.677 176.300 -0.038 0.000 0.989 51 D CA 1.290 55.281 54.000 -0.015 0.000 0.831 51 D CB -0.576 40.195 40.800 -0.050 0.000 0.979 51 D HN 0.237 nan 8.370 nan 0.000 0.449 52 K N 0.306 120.624 120.400 -0.136 0.000 2.103 52 K HA -0.089 4.229 4.320 -0.004 0.000 0.207 52 K C 2.273 178.766 176.600 -0.179 0.000 1.048 52 K CA 0.595 56.770 56.287 -0.187 0.000 0.930 52 K CB -0.809 31.523 32.500 -0.281 0.000 0.716 52 K HN 0.232 nan 8.250 nan 0.000 0.444 53 F N 1.973 121.928 119.950 0.008 0.000 2.060 53 F HA -0.093 4.430 4.527 -0.008 0.000 0.295 53 F C 2.314 178.116 175.800 0.003 0.000 1.120 53 F CA 1.233 59.238 58.000 0.008 0.000 1.205 53 F CB -0.826 38.174 39.000 -0.000 0.000 0.986 53 F HN 0.112 nan 8.300 nan 0.000 0.470 54 E N -0.842 119.478 120.200 0.200 0.000 2.273 54 E HA -0.201 4.146 4.350 -0.004 0.000 0.198 54 E C 0.996 177.637 176.600 0.068 0.000 1.002 54 E CA 1.165 57.629 56.400 0.107 0.000 0.828 54 E CB -0.342 29.404 29.700 0.077 0.000 0.747 54 E HN 0.098 nan 8.360 nan 0.000 0.491 55 S N 0.814 116.546 115.700 0.054 0.000 3.965 55 S HA 0.313 4.780 4.470 -0.004 0.000 0.195 55 S C -0.571 174.046 174.600 0.027 0.000 1.449 55 S CA -0.320 57.896 58.200 0.027 0.000 0.965 55 S CB -0.457 62.747 63.200 0.006 0.000 1.459 55 S HN 0.082 nan 8.310 nan 0.000 0.476 56 L N 1.875 123.122 121.223 0.039 0.000 2.466 56 L HA 0.396 4.733 4.340 -0.004 0.000 0.258 56 L C 1.003 177.890 176.870 0.028 0.000 0.973 56 L CA -0.697 54.165 54.840 0.036 0.000 0.826 56 L CB 1.736 43.833 42.059 0.062 0.000 1.372 56 L HN 0.302 nan 8.230 nan 0.000 0.409 57 D N 0.959 121.371 120.400 0.020 0.000 2.149 57 D HA -0.221 4.416 4.640 -0.004 0.000 0.194 57 D C 1.356 177.664 176.300 0.014 0.000 1.001 57 D CA 2.321 56.329 54.000 0.014 0.000 0.849 57 D CB 0.366 41.172 40.800 0.009 0.000 0.939 57 D HN 0.744 nan 8.370 nan 0.000 0.449 58 C N -0.234 119.076 119.300 0.018 0.000 2.906 58 C HA 0.533 4.990 4.460 -0.004 0.000 0.274 58 C C 0.745 175.744 174.990 0.016 0.000 1.257 58 C CA -0.842 58.184 59.018 0.014 0.000 1.695 58 C CB -0.777 26.970 27.740 0.010 0.000 1.958 58 C HN -0.052 nan 8.230 nan 0.000 0.619 59 V N 2.685 122.616 119.914 0.028 0.000 2.372 59 V HA 0.129 4.246 4.120 -0.004 0.000 0.261 59 V C 1.428 177.534 176.094 0.020 0.000 1.055 59 V CA 0.571 62.888 62.300 0.029 0.000 0.930 59 V CB 0.628 32.488 31.823 0.061 0.000 1.031 59 V HN 0.596 nan 8.190 nan 0.000 0.479 60 E N 4.323 124.527 120.200 0.007 0.000 2.028 60 E HA -0.068 4.279 4.350 -0.004 0.000 0.191 60 E C 0.778 177.382 176.600 0.007 0.000 0.988 60 E CA 1.239 57.642 56.400 0.005 0.000 0.799 60 E CB 0.345 30.044 29.700 -0.002 0.000 0.755 60 E HN 0.793 nan 8.360 nan 0.000 0.447 61 S N -1.317 114.385 115.700 0.003 0.000 2.588 61 S HA 0.520 4.987 4.470 -0.004 0.000 0.269 61 S C -1.088 173.510 174.600 -0.002 0.000 1.157 61 S CA -1.082 57.121 58.200 0.005 0.000 0.824 61 S CB 2.209 65.410 63.200 0.001 0.000 1.126 61 S HN -0.022 nan 8.310 nan 0.000 0.464 62 V N 1.766 121.685 119.914 0.009 0.000 2.376 62 V HA 0.595 4.713 4.120 -0.004 0.000 0.287 62 V C -0.818 175.282 176.094 0.010 0.000 1.015 62 V CA -0.488 61.813 62.300 0.001 0.000 0.834 62 V CB 1.291 33.142 31.823 0.046 0.000 1.001 62 V HN 0.838 nan 8.190 nan 0.000 0.428 63 V N 4.980 124.894 119.914 -0.001 0.000 2.555 63 V HA 0.536 4.653 4.120 -0.004 0.000 0.302 63 V C 0.232 176.358 176.094 0.054 0.000 1.038 63 V CA -0.922 61.389 62.300 0.018 0.000 0.887 63 V CB 1.904 33.733 31.823 0.010 0.000 0.991 63 V HN 0.863 nan 8.190 nan 0.000 0.434 64 R N 2.816 123.348 120.500 0.054 0.000 2.390 64 R HA 0.510 4.848 4.340 -0.004 0.000 0.291 64 R C -1.078 175.269 176.300 0.078 0.000 1.070 64 R CA -0.339 55.816 56.100 0.092 0.000 1.014 64 R CB 1.199 31.465 30.300 -0.057 0.000 1.007 64 R HN 0.572 nan 8.270 nan 0.000 0.466 65 V N 7.074 127.068 119.914 0.134 0.000 2.406 65 V HA 0.130 4.248 4.120 -0.004 0.000 0.272 65 V C 0.762 176.867 176.094 0.018 0.000 1.043 65 V CA -0.413 61.943 62.300 0.093 0.000 0.915 65 V CB 1.347 33.269 31.823 0.165 0.000 0.988 65 V HN 0.730 nan 8.190 nan 0.000 0.466 66 L N 5.741 126.950 121.223 -0.023 0.000 2.873 66 L HA 0.349 4.687 4.340 -0.004 0.000 0.236 66 L C 0.258 177.050 176.870 -0.130 0.000 1.375 66 L CA 0.286 55.090 54.840 -0.059 0.000 1.239 66 L CB -0.744 41.291 42.059 -0.041 0.000 1.603 66 L HN 0.622 nan 8.230 nan 0.000 0.430 67 K N 0.068 120.344 120.400 -0.207 0.000 2.543 67 K HA 0.277 4.594 4.320 -0.004 0.000 0.255 67 K C -1.912 174.428 176.600 -0.433 0.000 0.934 67 K CA -1.209 54.808 56.287 -0.449 0.000 0.810 67 K CB 2.595 34.616 32.500 -0.798 0.000 1.315 67 K HN -0.314 nan 8.250 nan 0.000 0.433 68 P HA -0.154 nan 4.420 nan 0.000 0.220 68 P C -0.242 176.947 177.300 -0.185 0.000 1.148 68 P CA 1.227 64.207 63.100 -0.199 0.000 0.803 68 P CB -0.059 31.595 31.700 -0.076 0.000 0.782 69 Y N -1.489 118.748 120.300 -0.106 0.000 2.310 69 Y HA 0.537 5.085 4.550 -0.005 0.000 0.326 69 Y C 1.223 176.964 175.900 -0.265 0.000 1.151 69 Y CA -0.997 57.001 58.100 -0.170 0.000 1.195 69 Y CB 0.530 38.904 38.460 -0.143 0.000 1.210 69 Y HN -0.361 nan 8.280 nan 0.000 0.483 70 K N 2.485 122.714 120.400 -0.285 0.000 2.378 70 K HA 0.227 4.544 4.320 -0.004 0.000 0.222 70 K C 1.732 177.785 176.600 -0.912 0.000 1.178 70 K CA 0.197 55.987 56.287 -0.828 0.000 0.827 70 K CB -0.480 31.381 32.500 -1.065 0.000 1.412 70 K HN 0.799 nan 8.250 nan 0.000 0.443 71 L N 2.446 123.299 121.223 -0.616 0.000 2.081 71 L HA -0.142 4.196 4.340 -0.004 0.000 0.212 71 L C 2.217 179.075 176.870 -0.020 0.000 1.080 71 L CA 1.427 56.095 54.840 -0.287 0.000 0.754 71 L CB -0.658 41.249 42.059 -0.252 0.000 0.893 71 L HN 0.020 nan 8.230 nan 0.000 0.433 72 V N -3.620 116.234 119.914 -0.101 0.000 3.623 72 V HA 0.125 4.242 4.120 -0.004 0.000 0.271 72 V C 1.126 177.120 176.094 -0.168 0.000 1.248 72 V CA 0.014 62.187 62.300 -0.213 0.000 1.156 72 V CB -0.699 30.919 31.823 -0.342 0.000 0.870 72 V HN 0.368 nan 8.190 nan 0.000 0.453 73 S N 0.208 115.969 115.700 0.100 0.000 2.632 73 S HA 0.446 4.913 4.470 -0.004 0.000 0.271 73 S C 0.967 175.776 174.600 0.347 0.000 1.260 73 S CA -0.737 57.605 58.200 0.238 0.000 1.010 73 S CB 1.487 64.843 63.200 0.260 0.000 0.965 73 S HN 0.353 nan 8.310 nan 0.000 0.534 74 R N 0.907 121.580 120.500 0.289 0.000 2.148 74 R HA -0.043 4.294 4.340 -0.004 0.000 0.227 74 R C 1.645 178.097 176.300 0.252 0.000 1.103 74 R CA 1.265 57.535 56.100 0.283 0.000 0.983 74 R CB -0.692 29.725 30.300 0.195 0.000 0.874 74 R HN 0.764 nan 8.270 nan 0.000 0.451 75 E N -0.244 120.109 120.200 0.254 0.000 2.077 75 E HA -0.129 4.219 4.350 -0.004 0.000 0.193 75 E C 1.496 178.275 176.600 0.299 0.000 0.989 75 E CA 1.154 57.700 56.400 0.242 0.000 0.800 75 E CB -0.183 29.668 29.700 0.252 0.000 0.746 75 E HN 0.173 nan 8.360 nan 0.000 0.452 76 F N -0.828 119.180 119.950 0.096 0.000 2.335 76 F HA 0.037 4.563 4.527 -0.001 0.000 0.296 76 F C 1.281 177.119 175.800 0.063 0.000 1.091 76 F CA 0.952 58.995 58.000 0.072 0.000 1.399 76 F CB 0.363 39.414 39.000 0.085 0.000 1.067 76 F HN 0.043 nan 8.300 nan 0.000 0.520 77 H N -0.084 119.085 119.070 0.165 0.000 2.607 77 H HA 0.253 4.808 4.556 -0.002 0.000 0.248 77 H C -2.278 173.027 175.328 -0.037 0.000 1.355 77 H CA -1.965 54.030 56.048 -0.088 0.000 1.524 77 H CB 1.338 30.769 29.762 -0.552 0.000 1.563 77 H HN -0.069 nan 8.280 nan 0.000 0.509 78 P HA -0.120 nan 4.420 nan 0.000 0.216 78 P C 0.219 177.599 177.300 0.133 0.000 1.150 78 P CA 1.066 64.226 63.100 0.100 0.000 0.837 78 P CB 0.587 32.303 31.700 0.025 0.000 0.786 79 E N -0.045 120.216 120.200 0.101 0.000 2.343 79 E HA 0.103 4.450 4.350 -0.004 0.000 0.269 79 E C -0.270 176.483 176.600 0.254 0.000 1.047 79 E CA -0.379 56.103 56.400 0.137 0.000 0.874 79 E CB -0.102 29.627 29.700 0.048 0.000 1.033 79 E HN -0.030 nan 8.360 nan 0.000 0.409 80 D N 1.453 121.952 120.400 0.165 0.000 2.488 80 D HA 0.025 4.662 4.640 -0.004 0.000 0.238 80 D C -0.598 175.761 176.300 0.099 0.000 1.138 80 D CA 0.599 54.677 54.000 0.130 0.000 0.873 80 D CB 0.558 41.405 40.800 0.079 0.000 1.183 80 D HN 0.185 nan 8.370 nan 0.000 0.458 81 T N 2.007 116.593 114.554 0.053 0.000 2.743 81 T HA 0.340 4.687 4.350 -0.004 0.000 0.293 81 T C -0.103 174.580 174.700 -0.029 0.000 0.945 81 T CA -0.528 61.569 62.100 -0.005 0.000 1.030 81 T CB 0.603 69.487 68.868 0.027 0.000 0.912 81 T HN -0.030 nan 8.240 nan 0.000 0.483 82 V N 5.923 125.833 119.914 -0.007 0.000 2.357 82 V HA 0.367 4.484 4.120 -0.004 0.000 0.284 82 V C 0.065 176.142 176.094 -0.028 0.000 1.018 82 V CA -1.005 61.288 62.300 -0.013 0.000 0.841 82 V CB 1.319 33.169 31.823 0.046 0.000 0.991 82 V HN 0.725 nan 8.190 nan 0.000 0.437 83 I N 3.912 124.449 120.570 -0.056 0.000 2.379 83 I HA 0.263 4.431 4.170 -0.004 0.000 0.290 83 I C 0.139 176.199 176.117 -0.094 0.000 1.063 83 I CA 0.185 61.443 61.300 -0.070 0.000 1.351 83 I CB 0.897 38.848 38.000 -0.081 0.000 1.410 83 I HN 0.590 nan 8.210 nan 0.000 0.505 84 D N 7.226 127.572 120.400 -0.089 0.000 2.412 84 D HA 0.261 4.899 4.640 -0.004 0.000 0.224 84 D C 0.746 176.952 176.300 -0.156 0.000 1.093 84 D CA -0.328 53.607 54.000 -0.109 0.000 0.850 84 D CB 1.202 41.964 40.800 -0.064 0.000 1.046 84 D HN 0.399 nan 8.370 nan 0.000 0.507 85 L N 2.592 123.663 121.223 -0.253 0.000 2.591 85 L HA 0.268 4.606 4.340 -0.004 0.000 0.228 85 L C 1.712 178.363 176.870 -0.365 0.000 1.133 85 L CA 0.396 54.956 54.840 -0.466 0.000 0.880 85 L CB -0.017 41.493 42.059 -0.914 0.000 1.033 85 L HN 0.700 nan 8.230 nan 0.000 0.450 86 G N 0.014 108.734 108.800 -0.132 0.000 2.882 86 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.198 86 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.198 86 G C 0.326 175.270 174.900 0.073 0.000 1.977 86 G CA 0.050 45.160 45.100 0.017 0.000 1.541 86 G HN 0.224 nan 8.290 nan 0.000 0.567 87 D N 0.523 121.041 120.400 0.197 0.000 2.363 87 D HA 0.516 5.153 4.640 -0.004 0.000 0.214 87 D C 0.009 176.369 176.300 0.101 0.000 1.093 87 D CA 0.661 54.747 54.000 0.143 0.000 0.837 87 D CB 1.984 42.872 40.800 0.147 0.000 0.948 87 D HN 0.537 nan 8.370 nan 0.000 0.507 88 V N 0.324 120.277 119.914 0.065 0.000 2.851 88 V HA 0.320 4.438 4.120 -0.004 0.000 0.307 88 V C -1.566 174.425 176.094 -0.172 0.000 1.129 88 V CA -0.758 61.516 62.300 -0.044 0.000 0.932 88 V CB 2.387 34.257 31.823 0.078 0.000 1.024 88 V HN -0.225 nan 8.190 nan 0.000 0.426 89 K N 6.580 126.778 120.400 -0.335 0.000 2.207 89 K HA 0.697 5.015 4.320 -0.004 0.000 0.255 89 K C -1.213 175.229 176.600 -0.264 0.000 0.941 89 K CA -0.613 55.469 56.287 -0.341 0.000 0.825 89 K CB 2.463 34.665 32.500 -0.497 0.000 1.119 89 K HN 0.560 nan 8.250 nan 0.000 0.430 90 I N 2.053 122.549 120.570 -0.123 0.000 2.410 90 I HA 0.473 4.640 4.170 -0.004 0.000 0.286 90 I C 0.408 176.491 176.117 -0.056 0.000 1.009 90 I CA -0.252 61.014 61.300 -0.057 0.000 1.111 90 I CB 1.538 39.499 38.000 -0.065 0.000 1.262 90 I HN 0.954 nan 8.210 nan 0.000 0.443 91 G N 5.070 113.839 108.800 -0.051 0.000 2.265 91 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.246 91 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.246 91 G C -0.119 174.727 174.900 -0.090 0.000 1.299 91 G CA -0.017 44.870 45.100 -0.355 0.000 1.117 91 G HN 0.821 nan 8.290 nan 0.000 0.485 92 N N -1.150 117.485 118.700 -0.108 0.000 1.161 92 N HA -0.228 4.509 4.740 -0.004 0.000 0.111 92 N C 1.268 176.824 175.510 0.076 0.000 0.779 92 N CA 3.126 56.198 53.050 0.036 0.000 0.845 92 N CB -1.403 37.136 38.487 0.087 0.000 1.034 92 N HN 2.095 nan 8.380 nan 0.000 0.629 93 G N -0.485 108.236 108.800 -0.132 0.000 3.702 93 G HA2 0.413 4.371 3.960 -0.004 0.000 0.288 93 G HA3 0.413 4.371 3.960 -0.004 0.000 0.288 93 G C -0.688 174.072 174.900 -0.233 0.000 1.193 93 G CA -0.100 44.909 45.100 -0.152 0.000 0.952 93 G HN 0.397 nan 8.290 nan 0.000 0.544 94 Y N -0.914 119.481 120.300 0.158 0.000 2.496 94 Y HA 0.638 5.185 4.550 -0.005 0.000 0.331 94 Y C -0.691 175.355 175.900 0.243 0.000 1.140 94 Y CA -1.848 56.347 58.100 0.158 0.000 1.166 94 Y CB 1.804 40.319 38.460 0.093 0.000 1.249 94 Y HN 0.016 nan 8.280 nan 0.000 0.479 95 F N 1.705 121.802 119.950 0.244 0.000 2.513 95 F HA 0.449 4.973 4.527 -0.004 0.000 0.358 95 F C -0.614 175.273 175.800 0.145 0.000 1.118 95 F CA -0.701 57.396 58.000 0.162 0.000 1.037 95 F CB 0.676 39.733 39.000 0.095 0.000 1.276 95 F HN 0.370 nan 8.300 nan 0.000 0.446 96 T N 7.101 121.506 114.554 -0.247 0.000 2.771 96 T HA 0.493 4.840 4.350 -0.004 0.000 0.291 96 T C 0.180 174.708 174.700 -0.287 0.000 0.954 96 T CA -0.240 61.758 62.100 -0.169 0.000 1.045 96 T CB 0.791 69.608 68.868 -0.086 0.000 0.917 96 T HN 0.370 nan 8.240 nan 0.000 0.484 97 I N 4.235 124.749 120.570 -0.093 0.000 2.321 97 I HA 0.412 4.580 4.170 -0.004 0.000 0.291 97 I C -0.156 175.994 176.117 0.055 0.000 0.998 97 I CA -0.614 60.677 61.300 -0.016 0.000 1.227 97 I CB 0.949 39.013 38.000 0.108 0.000 1.368 97 I HN 0.437 nan 8.210 nan 0.000 0.466 98 I N 5.978 126.583 120.570 0.058 0.000 2.378 98 I HA 0.715 4.883 4.170 -0.004 0.000 0.291 98 I C -0.030 176.155 176.117 0.114 0.000 0.992 98 I CA -0.339 61.006 61.300 0.075 0.000 1.154 98 I CB 1.834 39.864 38.000 0.050 0.000 1.315 98 I HN 0.640 nan 8.210 nan 0.000 0.448 99 A N 4.235 127.104 122.820 0.081 0.000 2.587 99 A HA 1.018 5.336 4.320 -0.004 0.000 0.293 99 A C -0.491 177.073 177.584 -0.032 0.000 1.087 99 A CA -0.301 51.754 52.037 0.030 0.000 0.692 99 A CB 2.069 21.029 19.000 -0.067 0.000 1.291 99 A HN 0.958 nan 8.150 nan 0.000 0.407 100 G N -0.343 108.433 108.800 -0.041 0.000 2.320 100 G HA2 0.551 4.509 3.960 -0.004 0.000 0.297 100 G HA3 0.551 4.509 3.960 -0.004 0.000 0.297 100 G C -3.550 171.361 174.900 0.019 0.000 1.344 100 G CA -0.168 44.919 45.100 -0.022 0.000 0.851 100 G HN 0.702 nan 8.290 nan 0.000 0.567 101 P HA 0.245 nan 4.420 nan 0.000 0.276 101 P C 1.304 178.669 177.300 0.108 0.000 1.252 101 P CA 0.065 63.212 63.100 0.079 0.000 0.802 101 P CB 1.659 33.393 31.700 0.057 0.000 1.035 102 C N 1.501 120.881 119.300 0.132 0.000 2.442 102 C HA -0.033 4.425 4.460 -0.004 0.000 0.279 102 C C 1.221 176.304 174.990 0.154 0.000 1.237 102 C CA 1.718 60.824 59.018 0.145 0.000 1.722 102 C CB -1.412 26.404 27.740 0.127 0.000 2.056 102 C HN 0.758 nan 8.230 nan 0.000 0.469 103 S N -0.297 115.503 115.700 0.167 0.000 2.536 103 S HA 0.630 5.097 4.470 -0.004 0.000 0.287 103 S C -1.041 173.659 174.600 0.166 0.000 1.101 103 S CA -0.653 57.657 58.200 0.184 0.000 0.950 103 S CB 1.494 64.875 63.200 0.303 0.000 1.056 103 S HN 0.332 nan 8.310 nan 0.000 0.481 104 V N 3.257 123.249 119.914 0.131 0.000 2.458 104 V HA 0.081 4.199 4.120 -0.004 0.000 0.287 104 V C 0.989 177.177 176.094 0.157 0.000 1.009 104 V CA 0.469 62.838 62.300 0.115 0.000 1.091 104 V CB -0.405 31.473 31.823 0.091 0.000 0.960 104 V HN 1.060 nan 8.190 nan 0.000 0.476 105 E N 3.435 123.698 120.200 0.104 0.000 2.476 105 E HA 0.405 4.753 4.350 -0.004 0.000 0.199 105 E C 0.851 177.490 176.600 0.064 0.000 1.021 105 E CA 0.435 56.870 56.400 0.058 0.000 0.907 105 E CB 0.951 30.651 29.700 0.001 0.000 0.974 105 E HN 0.848 nan 8.360 nan 0.000 0.489 106 G N 0.552 109.412 108.800 0.099 0.000 2.368 106 G HA2 0.097 4.055 3.960 -0.004 0.000 0.293 106 G HA3 0.097 4.055 3.960 -0.004 0.000 0.293 106 G C -0.463 174.444 174.900 0.012 0.000 1.467 106 G CA -0.755 44.401 45.100 0.094 0.000 0.804 106 G HN -0.046 nan 8.290 nan 0.000 0.535 107 R N -0.371 119.989 120.500 -0.233 0.000 2.062 107 R HA 0.022 4.360 4.340 -0.004 0.000 0.229 107 R C 2.007 178.112 176.300 -0.325 0.000 1.128 107 R CA 2.166 57.850 56.100 -0.693 0.000 0.960 107 R CB -0.112 29.537 30.300 -1.085 0.000 0.855 107 R HN 0.510 nan 8.270 nan 0.000 0.432 108 E N 0.368 120.446 120.200 -0.202 0.000 2.158 108 E HA -0.140 4.207 4.350 -0.004 0.000 0.191 108 E C 1.726 178.279 176.600 -0.079 0.000 0.982 108 E CA 1.332 57.661 56.400 -0.117 0.000 0.823 108 E CB -0.114 29.532 29.700 -0.090 0.000 0.766 108 E HN 0.451 nan 8.360 nan 0.000 0.468 109 M N -0.710 118.836 119.600 -0.090 0.000 2.460 109 M HA 0.022 4.500 4.480 -0.004 0.000 0.263 109 M C 1.596 177.846 176.300 -0.084 0.000 1.071 109 M CA 1.405 56.639 55.300 -0.109 0.000 1.096 109 M CB -0.131 32.383 32.600 -0.144 0.000 1.408 109 M HN 0.118 nan 8.290 nan 0.000 0.463 110 L N -0.585 120.607 121.223 -0.052 0.000 2.286 110 L HA 0.234 4.571 4.340 -0.004 0.000 0.203 110 L C 2.079 178.966 176.870 0.028 0.000 1.068 110 L CA 1.085 55.919 54.840 -0.011 0.000 0.811 110 L CB -0.340 41.726 42.059 0.011 0.000 0.989 110 L HN 0.262 nan 8.230 nan 0.000 0.467 111 M N -0.271 119.343 119.600 0.023 0.000 2.117 111 M HA -0.216 4.262 4.480 -0.004 0.000 0.262 111 M C 2.159 178.542 176.300 0.139 0.000 1.065 111 M CA 1.679 57.048 55.300 0.115 0.000 1.114 111 M CB -1.059 31.577 32.600 0.061 0.000 1.361 111 M HN 0.444 nan 8.290 nan 0.000 0.408 112 E N -0.316 119.939 120.200 0.093 0.000 2.051 112 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 112 E C 1.699 178.409 176.600 0.184 0.000 0.991 112 E CA 1.816 58.306 56.400 0.149 0.000 0.799 112 E CB 0.139 29.902 29.700 0.105 0.000 0.748 112 E HN 0.394 nan 8.360 nan 0.000 0.449 113 T N 0.624 115.268 114.554 0.150 0.000 2.746 113 T HA -0.091 4.257 4.350 -0.004 0.000 0.267 113 T C 1.838 176.518 174.700 -0.033 0.000 1.039 113 T CA 1.262 63.423 62.100 0.103 0.000 1.142 113 T CB -0.281 68.622 68.868 0.058 0.000 0.866 113 T HN 0.354 nan 8.240 nan 0.000 0.444 114 A N 0.898 123.706 122.820 -0.021 0.000 1.902 114 A HA -0.185 4.133 4.320 -0.004 0.000 0.217 114 A C 2.016 179.399 177.584 -0.335 0.000 1.181 114 A CA 1.935 53.931 52.037 -0.070 0.000 0.623 114 A CB -1.019 18.051 19.000 0.117 0.000 0.818 114 A HN 0.745 nan 8.150 nan 0.000 0.443 115 H N -2.016 116.642 119.070 -0.686 0.000 2.265 115 H HA -0.231 4.322 4.556 -0.004 0.000 0.295 115 H C 2.022 177.063 175.328 -0.477 0.000 1.084 115 H CA 2.027 57.454 56.048 -1.035 0.000 1.261 115 H CB -0.326 29.109 29.762 -0.545 0.000 1.360 115 H HN 0.499 nan 8.280 nan 0.000 0.487 116 F N 1.432 121.097 119.950 -0.474 0.000 2.025 116 F HA -0.274 4.251 4.527 -0.004 0.000 0.297 116 F C 2.396 177.930 175.800 -0.443 0.000 1.132 116 F CA 1.839 59.508 58.000 -0.551 0.000 1.191 116 F CB -0.736 37.757 39.000 -0.844 0.000 0.963 116 F HN 0.100 nan 8.300 nan 0.000 0.481 117 L N -0.425 120.554 121.223 -0.408 0.000 2.042 117 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 117 L C 2.786 179.489 176.870 -0.278 0.000 1.076 117 L CA 1.634 56.236 54.840 -0.397 0.000 0.749 117 L CB -1.200 40.703 42.059 -0.260 0.000 0.893 117 L HN 0.309 nan 8.230 nan 0.000 0.432 118 S N -0.210 115.346 115.700 -0.240 0.000 2.383 118 S HA -0.218 4.250 4.470 -0.004 0.000 0.229 118 S C 1.689 176.201 174.600 -0.146 0.000 1.030 118 S CA 1.550 59.661 58.200 -0.148 0.000 1.002 118 S CB -0.139 62.992 63.200 -0.115 0.000 0.829 118 S HN 0.472 nan 8.310 nan 0.000 0.467 119 E N -0.213 119.845 120.200 -0.236 0.000 2.489 119 E HA 0.195 4.542 4.350 -0.004 0.000 0.193 119 E C 1.092 177.565 176.600 -0.212 0.000 1.057 119 E CA 0.018 56.301 56.400 -0.195 0.000 0.866 119 E CB 0.163 29.730 29.700 -0.221 0.000 0.916 119 E HN 0.469 nan 8.360 nan 0.000 0.500 120 L N -0.687 120.381 121.223 -0.258 0.000 2.607 120 L HA 0.224 4.562 4.340 -0.004 0.000 0.228 120 L C 1.251 178.063 176.870 -0.097 0.000 1.123 120 L CA 0.308 55.021 54.840 -0.212 0.000 0.890 120 L CB 0.452 42.343 42.059 -0.280 0.000 1.103 120 L HN 0.317 nan 8.230 nan 0.000 0.468 121 G N -0.292 108.464 108.800 -0.074 0.000 2.195 121 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.224 121 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.224 121 G C 0.285 175.187 174.900 0.003 0.000 0.990 121 G CA -0.079 45.006 45.100 -0.024 0.000 0.639 121 G HN 0.045 nan 8.290 nan 0.000 0.514 122 V N 1.921 121.839 119.914 0.006 0.000 2.521 122 V HA 0.354 4.471 4.120 -0.004 0.000 0.286 122 V C 1.149 177.250 176.094 0.011 0.000 1.034 122 V CA 0.549 62.872 62.300 0.039 0.000 1.045 122 V CB 1.482 33.344 31.823 0.065 0.000 0.974 122 V HN 0.244 nan 8.190 nan 0.000 0.480 123 K N 3.008 123.428 120.400 0.035 0.000 2.402 123 K HA 0.273 4.590 4.320 -0.004 0.000 0.204 123 K C -0.440 176.203 176.600 0.071 0.000 1.056 123 K CA 0.219 56.518 56.287 0.020 0.000 1.069 123 K CB 1.418 33.947 32.500 0.048 0.000 0.888 123 K HN 0.475 nan 8.250 nan 0.000 0.546 124 V N 2.686 122.655 119.914 0.093 0.000 2.376 124 V HA 0.287 4.405 4.120 -0.004 0.000 0.287 124 V C -0.690 175.449 176.094 0.076 0.000 1.015 124 V CA -1.073 61.301 62.300 0.122 0.000 0.834 124 V CB 1.636 33.529 31.823 0.116 0.000 1.001 124 V HN 0.021 nan 8.190 nan 0.000 0.428 125 L N 6.813 128.079 121.223 0.073 0.000 2.289 125 L HA 0.740 5.077 4.340 -0.004 0.000 0.285 125 L C 0.261 177.166 176.870 0.059 0.000 1.049 125 L CA 0.084 54.953 54.840 0.049 0.000 0.804 125 L CB 1.149 43.235 42.059 0.045 0.000 1.195 125 L HN 0.837 nan 8.230 nan 0.000 0.428 126 R N 3.167 123.697 120.500 0.051 0.000 2.875 126 R HA 1.019 5.357 4.340 -0.004 0.000 0.251 126 R C -0.753 175.582 176.300 0.058 0.000 1.123 126 R CA -0.602 55.534 56.100 0.060 0.000 1.064 126 R CB 1.406 31.749 30.300 0.071 0.000 1.205 126 R HN 0.878 nan 8.270 nan 0.000 0.503 127 G N -0.663 108.177 108.800 0.066 0.000 2.249 127 G HA2 0.340 4.298 3.960 -0.004 0.000 0.252 127 G HA3 0.340 4.298 3.960 -0.004 0.000 0.252 127 G C -0.993 173.940 174.900 0.055 0.000 1.697 127 G CA -0.568 44.572 45.100 0.066 0.000 0.916 127 G HN 0.775 nan 8.290 nan 0.000 0.725 128 G N -0.058 108.783 108.800 0.067 0.000 2.325 128 G HA2 0.697 4.655 3.960 -0.004 0.000 0.298 128 G HA3 0.697 4.655 3.960 -0.004 0.000 0.298 128 G C 0.878 175.767 174.900 -0.017 0.000 1.134 128 G CA 0.514 45.639 45.100 0.042 0.000 0.876 128 G HN 1.703 nan 8.290 nan 0.000 0.452 129 A N 2.529 125.273 122.820 -0.126 0.000 2.044 129 A HA 0.412 4.729 4.320 -0.004 0.000 0.213 129 A C 0.100 177.383 177.584 -0.502 0.000 1.169 129 A CA 0.553 52.377 52.037 -0.356 0.000 0.724 129 A CB 0.175 18.846 19.000 -0.548 0.000 0.840 129 A HN 0.590 nan 8.150 nan 0.000 0.463 130 Y N 0.540 120.802 120.300 -0.064 0.000 2.331 130 Y HA 0.524 5.072 4.550 -0.004 0.000 0.334 130 Y C -0.413 175.442 175.900 -0.075 0.000 0.960 130 Y CA -1.352 56.694 58.100 -0.090 0.000 1.130 130 Y CB 1.525 39.944 38.460 -0.069 0.000 1.164 130 Y HN -0.104 nan 8.280 nan 0.000 0.458 131 K N 4.832 125.252 120.400 0.032 0.000 2.274 131 K HA 0.380 4.697 4.320 -0.004 0.000 0.262 131 K C -2.934 173.669 176.600 0.005 0.000 0.961 131 K CA -2.375 53.920 56.287 0.015 0.000 0.833 131 K CB 1.804 34.299 32.500 -0.008 0.000 1.102 131 K HN 0.323 nan 8.250 nan 0.000 0.436 132 P HA 0.149 nan 4.420 nan 0.000 0.268 132 P C -0.572 176.734 177.300 0.010 0.000 1.541 132 P CA -0.450 62.651 63.100 0.001 0.000 1.093 132 P CB 0.341 32.041 31.700 -0.001 0.000 1.551 133 R N 2.068 122.565 120.500 -0.004 0.000 2.349 133 R HA 0.259 4.596 4.340 -0.004 0.000 0.299 133 R C 1.504 177.799 176.300 -0.009 0.000 1.027 133 R CA -0.496 55.606 56.100 0.004 0.000 0.958 133 R CB -0.310 29.991 30.300 0.001 0.000 1.047 133 R HN 0.286 nan 8.270 nan 0.000 0.468 134 T N 0.366 114.922 114.554 0.003 0.000 2.759 134 T HA -0.136 4.212 4.350 -0.004 0.000 0.269 134 T C 0.953 175.633 174.700 -0.033 0.000 1.042 134 T CA 1.593 63.689 62.100 -0.006 0.000 1.140 134 T CB 0.060 68.928 68.868 -0.000 0.000 0.864 134 T HN 0.487 nan 8.240 nan 0.000 0.455 135 S N 0.817 116.495 115.700 -0.038 0.000 2.472 135 S HA 0.363 4.831 4.470 -0.004 0.000 0.303 135 S C -1.954 172.559 174.600 -0.145 0.000 1.099 135 S CA -1.936 56.209 58.200 -0.091 0.000 1.077 135 S CB 1.889 65.076 63.200 -0.022 0.000 1.031 135 S HN -0.017 nan 8.310 nan 0.000 0.487 136 P HA 0.009 nan 4.420 nan 0.000 0.237 136 P C 0.188 177.349 177.300 -0.232 0.000 1.178 136 P CA 0.613 63.525 63.100 -0.312 0.000 0.766 136 P CB -0.057 31.387 31.700 -0.426 0.000 0.876 137 Y N -0.254 120.056 120.300 0.017 0.000 2.482 137 Y HA 0.190 4.737 4.550 -0.004 0.000 0.270 137 Y C 1.587 177.513 175.900 0.043 0.000 1.152 137 Y CA -0.514 57.601 58.100 0.025 0.000 1.292 137 Y CB -0.689 37.784 38.460 0.022 0.000 1.070 137 Y HN -0.121 nan 8.280 nan 0.000 0.528 138 S N 0.293 116.081 115.700 0.147 0.000 2.632 138 S HA 0.134 4.602 4.470 -0.004 0.000 0.267 138 S C -0.484 174.210 174.600 0.156 0.000 1.276 138 S CA -0.755 57.532 58.200 0.144 0.000 0.998 138 S CB 0.351 63.613 63.200 0.104 0.000 0.953 138 S HN 0.190 nan 8.310 nan 0.000 0.547 139 F N 2.306 122.283 119.950 0.045 0.000 2.590 139 F HA 0.030 4.555 4.527 -0.004 0.000 0.389 139 F C 1.347 177.169 175.800 0.037 0.000 1.049 139 F CA 0.119 58.142 58.000 0.038 0.000 1.199 139 F CB 0.375 39.392 39.000 0.030 0.000 1.058 139 F HN 0.453 nan 8.300 nan 0.000 0.556 140 Q N 4.916 124.390 119.800 -0.544 0.000 2.392 140 Q HA 0.281 4.618 4.340 -0.004 0.000 0.203 140 Q C 1.017 176.630 176.000 -0.646 0.000 0.917 140 Q CA 0.624 56.167 55.803 -0.434 0.000 0.939 140 Q CB 0.041 28.648 28.738 -0.218 0.000 1.063 140 Q HN 1.003 nan 8.270 nan 0.000 0.516 141 G N 0.048 107.936 108.800 -1.520 0.000 2.541 141 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.686 141 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.686 141 G C -0.061 174.506 174.900 -0.555 0.000 1.286 141 G CA -0.574 43.940 45.100 -0.976 0.000 0.894 141 G HN 0.145 nan 8.290 nan 0.000 0.575 142 L N 1.532 122.639 121.223 -0.193 0.000 2.529 142 L HA 0.409 4.747 4.340 -0.004 0.000 0.223 142 L C 2.145 178.867 176.870 -0.246 0.000 1.113 142 L CA 1.123 55.895 54.840 -0.114 0.000 0.861 142 L CB -0.860 41.178 42.059 -0.034 0.000 1.012 142 L HN 2.094 nan 8.230 nan 0.000 0.461 143 G N 1.090 109.629 108.800 -0.436 0.000 2.512 143 G HA2 -0.398 3.560 3.960 -0.004 0.000 0.254 143 G HA3 -0.398 3.560 3.960 -0.004 0.000 0.254 143 G C 0.605 175.141 174.900 -0.607 0.000 1.199 143 G CA 0.433 45.161 45.100 -0.620 0.000 0.941 143 G HN 0.318 nan 8.290 nan 0.000 0.569 144 E N 0.323 120.347 120.200 -0.295 0.000 2.160 144 E HA -0.195 4.153 4.350 -0.004 0.000 0.195 144 E C 2.342 178.711 176.600 -0.385 0.000 0.991 144 E CA 1.777 58.044 56.400 -0.220 0.000 0.810 144 E CB -0.199 29.491 29.700 -0.018 0.000 0.742 144 E HN 0.519 nan 8.360 nan 0.000 0.466 145 K N -0.102 120.067 120.400 -0.384 0.000 1.991 145 K HA -0.158 4.160 4.320 -0.004 0.000 0.212 145 K C 2.163 178.244 176.600 -0.864 0.000 1.049 145 K CA 1.707 57.651 56.287 -0.571 0.000 0.932 145 K CB -0.572 31.663 32.500 -0.441 0.000 0.717 145 K HN 0.233 nan 8.250 nan 0.000 0.441 146 G N 1.366 109.804 108.800 -0.605 0.000 2.462 146 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.220 146 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.220 146 G C 1.540 176.223 174.900 -0.362 0.000 1.121 146 G CA 0.715 45.560 45.100 -0.424 0.000 0.758 146 G HN 0.243 nan 8.290 nan 0.000 0.559 147 L N 0.614 121.552 121.223 -0.476 0.000 2.027 147 L HA -0.053 4.285 4.340 -0.004 0.000 0.206 147 L C 3.081 179.535 176.870 -0.694 0.000 1.074 147 L CA 1.680 56.224 54.840 -0.495 0.000 0.745 147 L CB -0.434 41.319 42.059 -0.509 0.000 0.898 147 L HN 0.510 nan 8.230 nan 0.000 0.433 148 E N -0.918 118.745 120.200 -0.896 0.000 2.204 148 E HA -0.235 4.113 4.350 -0.004 0.000 0.194 148 E C 2.000 178.546 176.600 -0.091 0.000 0.989 148 E CA 0.994 57.017 56.400 -0.628 0.000 0.824 148 E CB -0.348 29.112 29.700 -0.399 0.000 0.756 148 E HN 0.387 nan 8.360 nan 0.000 0.477 149 Y N 1.296 121.473 120.300 -0.205 0.000 2.224 149 Y HA -0.053 4.494 4.550 -0.004 0.000 0.289 149 Y C 2.223 178.081 175.900 -0.070 0.000 1.146 149 Y CA 0.381 58.418 58.100 -0.105 0.000 1.182 149 Y CB -0.597 37.811 38.460 -0.086 0.000 0.983 149 Y HN 0.067 nan 8.280 nan 0.000 0.524 150 L N -0.780 120.491 121.223 0.079 0.000 2.141 150 L HA -0.205 4.132 4.340 -0.004 0.000 0.209 150 L C 2.612 179.523 176.870 0.069 0.000 1.094 150 L CA 1.089 55.965 54.840 0.059 0.000 0.763 150 L CB -0.313 41.763 42.059 0.029 0.000 0.908 150 L HN 0.021 nan 8.230 nan 0.000 0.437 151 R N 0.552 121.092 120.500 0.067 0.000 2.066 151 R HA -0.132 4.205 4.340 -0.004 0.000 0.232 151 R C 2.075 178.423 176.300 0.079 0.000 1.131 151 R CA 1.500 57.670 56.100 0.116 0.000 0.955 151 R CB -0.227 30.204 30.300 0.219 0.000 0.851 151 R HN 0.376 nan 8.270 nan 0.000 0.432 152 E N -0.344 119.897 120.200 0.068 0.000 2.007 152 E HA -0.169 4.179 4.350 -0.004 0.000 0.194 152 E C 2.005 178.604 176.600 -0.002 0.000 0.999 152 E CA 1.295 57.711 56.400 0.027 0.000 0.811 152 E CB -0.370 29.345 29.700 0.026 0.000 0.762 152 E HN 0.407 nan 8.360 nan 0.000 0.450 153 A N 1.603 124.441 122.820 0.029 0.000 1.958 153 A HA -0.249 4.069 4.320 -0.004 0.000 0.221 153 A C 2.382 180.018 177.584 0.088 0.000 1.178 153 A CA 2.178 54.259 52.037 0.073 0.000 0.642 153 A CB -0.779 18.281 19.000 0.100 0.000 0.816 153 A HN 0.322 nan 8.150 nan 0.000 0.453 154 A N -0.396 122.458 122.820 0.058 0.000 1.854 154 A HA -0.127 4.191 4.320 -0.004 0.000 0.214 154 A C 1.808 179.383 177.584 -0.016 0.000 1.192 154 A CA 1.626 53.685 52.037 0.036 0.000 0.611 154 A CB -0.551 18.475 19.000 0.043 0.000 0.832 154 A HN 0.455 nan 8.150 nan 0.000 0.442 155 D N -0.438 119.949 120.400 -0.022 0.000 2.182 155 D HA -0.151 4.487 4.640 -0.004 0.000 0.201 155 D C 1.851 178.086 176.300 -0.108 0.000 0.986 155 D CA 1.441 55.411 54.000 -0.049 0.000 0.847 155 D CB -0.130 40.655 40.800 -0.025 0.000 0.942 155 D HN 0.599 nan 8.370 nan 0.000 0.467 156 K N -0.208 120.086 120.400 -0.177 0.000 2.031 156 K HA -0.127 4.191 4.320 -0.004 0.000 0.205 156 K C 0.918 177.241 176.600 -0.462 0.000 1.049 156 K CA 0.904 56.963 56.287 -0.380 0.000 0.939 156 K CB 0.022 32.172 32.500 -0.584 0.000 0.717 156 K HN 0.101 nan 8.250 nan 0.000 0.438 157 Y N 0.279 120.555 120.300 -0.040 0.000 2.625 157 Y HA 0.284 4.832 4.550 -0.004 0.000 0.285 157 Y C 0.685 176.543 175.900 -0.069 0.000 1.168 157 Y CA -0.078 58.001 58.100 -0.036 0.000 1.250 157 Y CB 0.593 39.048 38.460 -0.008 0.000 1.130 157 Y HN 0.321 nan 8.280 nan 0.000 0.526 158 G N 1.056 109.846 108.800 -0.017 0.000 2.323 158 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.292 158 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.292 158 G C -0.003 174.768 174.900 -0.215 0.000 1.040 158 G CA 0.396 45.433 45.100 -0.104 0.000 0.942 158 G HN 0.332 nan 8.290 nan 0.000 0.506 159 M N -1.640 117.839 119.600 -0.201 0.000 2.811 159 M HA 0.720 5.197 4.480 -0.004 0.000 0.303 159 M C -0.183 175.891 176.300 -0.376 0.000 1.227 159 M CA -1.032 54.103 55.300 -0.276 0.000 0.874 159 M CB 1.329 33.892 32.600 -0.063 0.000 1.681 159 M HN 0.026 nan 8.290 nan 0.000 0.500 160 Y N -0.471 119.848 120.300 0.032 0.000 2.528 160 Y HA 0.627 5.175 4.550 -0.003 0.000 0.335 160 Y C -0.256 175.664 175.900 0.033 0.000 1.093 160 Y CA -1.093 57.023 58.100 0.028 0.000 1.134 160 Y CB 1.412 39.880 38.460 0.014 0.000 1.253 160 Y HN 0.235 nan 8.280 nan 0.000 0.478 161 V N 2.936 122.978 119.914 0.214 0.000 2.409 161 V HA 0.487 4.605 4.120 -0.004 0.000 0.291 161 V C -0.954 175.201 176.094 0.101 0.000 1.020 161 V CA -0.953 61.426 62.300 0.131 0.000 0.848 161 V CB 1.461 33.352 31.823 0.114 0.000 0.990 161 V HN 0.540 nan 8.190 nan 0.000 0.430 162 V N 2.595 122.557 119.914 0.081 0.000 2.384 162 V HA 0.826 4.944 4.120 -0.004 0.000 0.287 162 V C -0.080 176.047 176.094 0.056 0.000 1.020 162 V CA -0.257 62.079 62.300 0.059 0.000 0.850 162 V CB 1.215 33.069 31.823 0.053 0.000 0.987 162 V HN 0.867 nan 8.190 nan 0.000 0.436 163 T N 2.547 117.132 114.554 0.050 0.000 2.894 163 T HA 0.360 4.708 4.350 -0.004 0.000 0.309 163 T C -1.062 173.672 174.700 0.057 0.000 1.208 163 T CA -0.441 61.691 62.100 0.054 0.000 1.016 163 T CB 2.148 71.047 68.868 0.051 0.000 1.192 163 T HN 0.915 nan 8.240 nan 0.000 0.491 164 E N 1.350 121.592 120.200 0.070 0.000 2.313 164 E HA 0.574 4.921 4.350 -0.004 0.000 0.276 164 E C -0.737 175.926 176.600 0.104 0.000 1.031 164 E CA -0.535 55.905 56.400 0.067 0.000 0.857 164 E CB 0.971 30.703 29.700 0.053 0.000 1.040 164 E HN 0.655 nan 8.360 nan 0.000 0.408 165 A N 5.095 127.931 122.820 0.027 0.000 2.280 165 A HA 0.192 4.510 4.320 -0.004 0.000 0.320 165 A C 0.441 177.983 177.584 -0.070 0.000 1.366 165 A CA -0.416 51.603 52.037 -0.030 0.000 0.938 165 A CB 0.424 19.388 19.000 -0.060 0.000 1.157 165 A HN 0.728 nan 8.150 nan 0.000 0.536 166 L N 2.674 123.825 121.223 -0.120 0.000 2.056 166 L HA 0.142 4.479 4.340 -0.004 0.000 0.207 166 L C 1.477 178.270 176.870 -0.129 0.000 1.078 166 L CA 2.431 57.203 54.840 -0.115 0.000 0.749 166 L CB -0.094 41.888 42.059 -0.129 0.000 0.901 166 L HN 0.763 nan 8.230 nan 0.000 0.433 167 G N -2.898 105.801 108.800 -0.167 0.000 2.798 167 G HA2 0.277 4.234 3.960 -0.004 0.000 0.286 167 G HA3 0.277 4.234 3.960 -0.004 0.000 0.286 167 G C 0.032 174.869 174.900 -0.105 0.000 1.389 167 G CA -0.380 44.644 45.100 -0.127 0.000 0.894 167 G HN 0.010 nan 8.290 nan 0.000 0.488 168 E N -0.424 119.736 120.200 -0.067 0.000 2.265 168 E HA -0.104 4.244 4.350 -0.004 0.000 0.196 168 E C 1.022 177.604 176.600 -0.029 0.000 0.996 168 E CA 0.900 57.283 56.400 -0.028 0.000 0.832 168 E CB 0.233 29.928 29.700 -0.008 0.000 0.756 168 E HN 0.392 nan 8.360 nan 0.000 0.491 169 D N 0.630 120.990 120.400 -0.067 0.000 2.323 169 D HA -0.071 4.566 4.640 -0.004 0.000 0.209 169 D C 1.014 177.256 176.300 -0.097 0.000 0.973 169 D CA 0.630 54.591 54.000 -0.064 0.000 0.874 169 D CB 0.075 40.832 40.800 -0.071 0.000 0.930 169 D HN 0.156 nan 8.370 nan 0.000 0.521 170 D N 0.309 120.604 120.400 -0.176 0.000 2.327 170 D HA -0.041 4.596 4.640 -0.004 0.000 0.205 170 D C 2.160 178.396 176.300 -0.107 0.000 0.989 170 D CA -0.120 53.734 54.000 -0.243 0.000 0.873 170 D CB 0.172 40.632 40.800 -0.568 0.000 0.955 170 D HN 0.086 nan 8.370 nan 0.000 0.515 171 L N 2.201 123.373 121.223 -0.086 0.000 2.013 171 L HA -0.115 4.223 4.340 -0.004 0.000 0.212 171 L C -0.737 176.043 176.870 -0.150 0.000 1.073 171 L CA 2.131 56.910 54.840 -0.102 0.000 0.753 171 L CB -1.413 40.641 42.059 -0.008 0.000 0.890 171 L HN 0.014 nan 8.230 nan 0.000 0.432 172 P HA -0.200 nan 4.420 nan 0.000 0.217 172 P C 1.419 178.719 177.300 -0.001 0.000 1.150 172 P CA 1.661 64.811 63.100 0.085 0.000 0.832 172 P CB 0.031 31.811 31.700 0.133 0.000 0.787 173 K N -0.235 120.177 120.400 0.020 0.000 2.001 173 K HA -0.041 4.277 4.320 -0.004 0.000 0.208 173 K C 2.218 178.868 176.600 0.083 0.000 1.048 173 K CA 1.056 57.384 56.287 0.069 0.000 0.932 173 K CB -0.749 31.852 32.500 0.169 0.000 0.715 173 K HN -0.103 nan 8.250 nan 0.000 0.437 174 V N 1.515 121.474 119.914 0.075 0.000 2.380 174 V HA -0.291 3.826 4.120 -0.004 0.000 0.251 174 V C 2.246 178.318 176.094 -0.037 0.000 1.063 174 V CA 2.090 64.431 62.300 0.069 0.000 1.055 174 V CB -0.693 31.147 31.823 0.027 0.000 0.657 174 V HN 0.393 nan 8.190 nan 0.000 0.455 175 A N -0.893 121.814 122.820 -0.188 0.000 2.070 175 A HA -0.234 4.083 4.320 -0.004 0.000 0.220 175 A C 2.268 179.790 177.584 -0.104 0.000 1.159 175 A CA 1.822 53.707 52.037 -0.253 0.000 0.656 175 A CB -0.343 18.320 19.000 -0.562 0.000 0.800 175 A HN 0.671 nan 8.150 nan 0.000 0.453 176 E N -1.105 119.033 120.200 -0.103 0.000 2.014 176 E HA -0.157 4.191 4.350 -0.004 0.000 0.190 176 E C 1.628 178.121 176.600 -0.179 0.000 0.980 176 E CA 1.104 57.391 56.400 -0.189 0.000 0.807 176 E CB -0.220 29.258 29.700 -0.370 0.000 0.770 176 E HN 0.724 nan 8.360 nan 0.000 0.451 177 Y N 0.434 120.740 120.300 0.011 0.000 2.457 177 Y HA 0.176 4.724 4.550 -0.004 0.000 0.292 177 Y C 0.996 176.911 175.900 0.025 0.000 1.125 177 Y CA 0.118 58.229 58.100 0.019 0.000 1.254 177 Y CB 0.237 38.705 38.460 0.014 0.000 1.012 177 Y HN 0.056 nan 8.280 nan 0.000 0.555 178 A N -0.162 122.748 122.820 0.150 0.000 2.269 178 A HA 0.283 4.600 4.320 -0.004 0.000 0.319 178 A C 0.409 178.034 177.584 0.070 0.000 1.110 178 A CA -0.426 51.672 52.037 0.103 0.000 0.847 178 A CB 0.598 19.641 19.000 0.072 0.000 1.161 178 A HN 0.236 nan 8.150 nan 0.000 0.497 179 D N -0.542 119.904 120.400 0.077 0.000 2.423 179 D HA 0.226 4.863 4.640 -0.004 0.000 0.212 179 D C -0.253 176.046 176.300 -0.001 0.000 1.060 179 D CA 1.045 55.075 54.000 0.051 0.000 0.872 179 D CB 0.527 41.392 40.800 0.110 0.000 1.012 179 D HN 0.445 nan 8.370 nan 0.000 0.503 180 I N 1.636 122.213 120.570 0.011 0.000 2.534 180 I HA 0.279 4.447 4.170 -0.004 0.000 0.288 180 I C -0.581 175.534 176.117 -0.003 0.000 1.077 180 I CA -0.680 60.616 61.300 -0.007 0.000 1.051 180 I CB 2.882 40.880 38.000 -0.004 0.000 1.234 180 I HN -0.329 nan 8.210 nan 0.000 0.425 181 I N 5.460 126.017 120.570 -0.022 0.000 2.395 181 I HA 0.222 4.390 4.170 -0.004 0.000 0.289 181 I C 0.132 176.243 176.117 -0.010 0.000 1.023 181 I CA -0.112 61.169 61.300 -0.031 0.000 1.350 181 I CB 1.091 39.046 38.000 -0.076 0.000 1.409 181 I HN 0.566 nan 8.210 nan 0.000 0.507 182 Q N 6.177 125.977 119.800 0.000 0.000 2.256 182 Q HA 0.494 4.832 4.340 -0.004 0.000 0.257 182 Q C -1.259 174.739 176.000 -0.004 0.000 0.936 182 Q CA -0.768 55.038 55.803 0.005 0.000 0.903 182 Q CB 1.680 30.427 28.738 0.015 0.000 1.263 182 Q HN 0.470 nan 8.270 nan 0.000 0.440 183 I N 3.205 123.772 120.570 -0.005 0.000 2.389 183 I HA 0.361 4.528 4.170 -0.004 0.000 0.288 183 I C 0.582 176.682 176.117 -0.029 0.000 0.999 183 I CA -0.263 61.025 61.300 -0.019 0.000 1.129 183 I CB 0.968 38.960 38.000 -0.014 0.000 1.288 183 I HN 0.707 nan 8.210 nan 0.000 0.444 184 G N 3.595 112.366 108.800 -0.048 0.000 2.537 184 G HA2 0.417 4.375 3.960 -0.004 0.000 0.273 184 G HA3 0.417 4.375 3.960 -0.004 0.000 0.273 184 G C 0.952 175.797 174.900 -0.090 0.000 1.189 184 G CA 0.129 45.190 45.100 -0.066 0.000 0.881 184 G HN 0.736 nan 8.290 nan 0.000 0.535 185 A N 0.634 123.397 122.820 -0.096 0.000 1.917 185 A HA -0.139 4.178 4.320 -0.004 0.000 0.219 185 A C 2.338 179.784 177.584 -0.231 0.000 1.182 185 A CA 1.594 53.544 52.037 -0.145 0.000 0.633 185 A CB -0.318 18.665 19.000 -0.028 0.000 0.819 185 A HN 0.661 nan 8.150 nan 0.000 0.448 186 R N -0.592 119.831 120.500 -0.128 0.000 2.316 186 R HA 0.023 4.361 4.340 -0.004 0.000 0.202 186 R C 0.389 176.584 176.300 -0.175 0.000 1.029 186 R CA 0.824 56.837 56.100 -0.144 0.000 1.018 186 R CB -0.057 30.229 30.300 -0.024 0.000 0.888 186 R HN 0.424 nan 8.270 nan 0.000 0.471 187 N N -0.316 118.283 118.700 -0.169 0.000 2.200 187 N HA 0.135 4.872 4.740 -0.004 0.000 0.224 187 N C 0.754 176.136 175.510 -0.213 0.000 1.179 187 N CA 0.143 53.083 53.050 -0.183 0.000 0.877 187 N CB 1.072 39.479 38.487 -0.133 0.000 1.072 187 N HN 0.098 nan 8.380 nan 0.000 0.519 188 A N 0.706 123.393 122.820 -0.220 0.000 1.997 188 A HA -0.172 4.145 4.320 -0.004 0.000 0.221 188 A C 1.513 178.957 177.584 -0.234 0.000 1.172 188 A CA 1.492 53.419 52.037 -0.184 0.000 0.645 188 A CB -0.084 18.789 19.000 -0.212 0.000 0.813 188 A HN 0.328 nan 8.150 nan 0.000 0.454 189 Q N -0.946 118.610 119.800 -0.407 0.000 2.155 189 Q HA 0.117 4.454 4.340 -0.004 0.000 0.273 189 Q C -0.461 174.805 176.000 -1.224 0.000 0.857 189 Q CA -0.383 54.939 55.803 -0.802 0.000 1.116 189 Q CB 0.256 28.596 28.738 -0.663 0.000 1.209 189 Q HN 0.471 nan 8.270 nan 0.000 0.460 190 N N 0.716 119.008 118.700 -0.680 0.000 2.968 190 N HA 0.029 4.767 4.740 -0.004 0.000 0.271 190 N C 0.195 175.436 175.510 -0.448 0.000 1.174 190 N CA -0.035 52.710 53.050 -0.509 0.000 1.096 190 N CB 0.004 38.328 38.487 -0.272 0.000 1.403 190 N HN 0.110 nan 8.380 nan 0.000 0.522 191 F N 1.250 121.006 119.950 -0.322 0.000 2.154 191 F HA -0.133 4.392 4.527 -0.004 0.000 0.301 191 F C 2.205 177.887 175.800 -0.197 0.000 1.087 191 F CA 0.835 58.531 58.000 -0.506 0.000 1.274 191 F CB -0.149 38.412 39.000 -0.731 0.000 1.009 191 F HN 0.311 nan 8.300 nan 0.000 0.485 192 R N 0.035 120.559 120.500 0.040 0.000 2.075 192 R HA -0.101 4.236 4.340 -0.004 0.000 0.232 192 R C 2.292 178.614 176.300 0.037 0.000 1.126 192 R CA 0.891 57.024 56.100 0.056 0.000 0.963 192 R CB -1.370 28.947 30.300 0.027 0.000 0.858 192 R HN 0.313 nan 8.270 nan 0.000 0.435 193 L N 1.001 122.216 121.223 -0.014 0.000 2.027 193 L HA -0.055 4.282 4.340 -0.004 0.000 0.206 193 L C 2.176 179.062 176.870 0.026 0.000 1.074 193 L CA 1.452 56.288 54.840 -0.007 0.000 0.745 193 L CB -0.589 41.438 42.059 -0.053 0.000 0.898 193 L HN 0.061 nan 8.230 nan 0.000 0.433 194 L N -1.196 120.034 121.223 0.011 0.000 2.042 194 L HA -0.236 4.102 4.340 -0.004 0.000 0.210 194 L C 2.714 179.665 176.870 0.135 0.000 1.076 194 L CA 1.647 56.526 54.840 0.065 0.000 0.749 194 L CB -0.889 41.210 42.059 0.066 0.000 0.893 194 L HN 0.366 nan 8.230 nan 0.000 0.432 195 S N -0.246 115.555 115.700 0.169 0.000 2.368 195 S HA -0.203 4.264 4.470 -0.004 0.000 0.224 195 S C 2.034 176.706 174.600 0.120 0.000 1.029 195 S CA 1.521 59.830 58.200 0.181 0.000 0.988 195 S CB 0.001 63.331 63.200 0.217 0.000 0.838 195 S HN 0.228 nan 8.310 nan 0.000 0.462 196 K N 1.267 121.731 120.400 0.107 0.000 2.155 196 K HA 0.236 4.554 4.320 -0.004 0.000 0.203 196 K C 1.906 178.619 176.600 0.187 0.000 1.052 196 K CA 1.244 57.595 56.287 0.107 0.000 0.948 196 K CB -0.659 31.899 32.500 0.098 0.000 0.728 196 K HN 0.323 nan 8.250 nan 0.000 0.448 197 A N -0.016 122.910 122.820 0.176 0.000 1.969 197 A HA 0.029 4.346 4.320 -0.004 0.000 0.218 197 A C 2.155 179.873 177.584 0.223 0.000 1.169 197 A CA 1.462 53.626 52.037 0.213 0.000 0.635 197 A CB -0.930 18.127 19.000 0.095 0.000 0.810 197 A HN 0.433 nan 8.150 nan 0.000 0.445 198 G N -0.280 108.608 108.800 0.148 0.000 2.848 198 G HA2 0.104 4.061 3.960 -0.004 0.000 0.208 198 G HA3 0.104 4.061 3.960 -0.004 0.000 0.208 198 G C 1.278 176.230 174.900 0.086 0.000 1.152 198 G CA 1.038 46.205 45.100 0.111 0.000 0.789 198 G HN 0.784 nan 8.290 nan 0.000 0.531 199 S N -1.248 114.496 115.700 0.072 0.000 2.577 199 S HA 0.383 4.850 4.470 -0.004 0.000 0.219 199 S C 0.254 174.749 174.600 -0.174 0.000 0.962 199 S CA -0.714 57.449 58.200 -0.062 0.000 0.921 199 S CB -0.143 62.975 63.200 -0.138 0.000 0.789 199 S HN 0.248 nan 8.310 nan 0.000 0.497 200 Y N 0.938 121.246 120.300 0.014 0.000 2.618 200 Y HA 0.531 5.079 4.550 -0.004 0.000 0.326 200 Y C 1.192 177.096 175.900 0.007 0.000 1.168 200 Y CA -1.267 56.838 58.100 0.009 0.000 1.269 200 Y CB 0.792 39.257 38.460 0.007 0.000 1.388 200 Y HN 0.037 nan 8.280 nan 0.000 0.528 201 N N 0.676 119.488 118.700 0.186 0.000 2.275 201 N HA 0.077 4.814 4.740 -0.004 0.000 0.236 201 N C -0.922 174.632 175.510 0.074 0.000 1.154 201 N CA 0.159 53.267 53.050 0.096 0.000 0.866 201 N CB 0.381 38.905 38.487 0.062 0.000 1.093 201 N HN 0.425 nan 8.380 nan 0.000 0.515 202 K N 1.222 121.675 120.400 0.088 0.000 2.123 202 K HA 0.463 4.780 4.320 -0.004 0.000 0.259 202 K C -2.513 174.096 176.600 0.014 0.000 0.960 202 K CA -1.704 54.601 56.287 0.031 0.000 0.872 202 K CB 1.317 33.821 32.500 0.006 0.000 1.079 202 K HN -0.106 nan 8.250 nan 0.000 0.440 203 P HA 0.065 nan 4.420 nan 0.000 0.269 203 P C -0.726 176.566 177.300 -0.014 0.000 1.215 203 P CA -0.246 62.842 63.100 -0.021 0.000 0.780 203 P CB 0.594 32.265 31.700 -0.049 0.000 0.898 204 V N 3.749 123.658 119.914 -0.009 0.000 2.555 204 V HA 0.374 4.492 4.120 -0.004 0.000 0.302 204 V C -0.058 176.034 176.094 -0.004 0.000 1.038 204 V CA -0.654 61.644 62.300 -0.003 0.000 0.887 204 V CB 1.703 33.531 31.823 0.008 0.000 0.991 204 V HN 0.374 nan 8.190 nan 0.000 0.434 205 L N 5.491 126.717 121.223 0.005 0.000 2.276 205 L HA 0.629 4.967 4.340 -0.004 0.000 0.286 205 L C -0.957 175.933 176.870 0.033 0.000 1.024 205 L CA -0.501 54.349 54.840 0.018 0.000 0.826 205 L CB 1.206 43.277 42.059 0.019 0.000 1.211 205 L HN 0.628 nan 8.230 nan 0.000 0.422 206 L N 5.813 127.073 121.223 0.062 0.000 2.280 206 L HA 0.483 4.820 4.340 -0.004 0.000 0.287 206 L C -0.600 176.383 176.870 0.189 0.000 1.023 206 L CA -0.205 54.700 54.840 0.109 0.000 0.819 206 L CB 0.723 42.850 42.059 0.113 0.000 1.212 206 L HN 0.433 nan 8.230 nan 0.000 0.420 207 K N 4.644 125.094 120.400 0.083 0.000 2.218 207 K HA 0.268 4.586 4.320 -0.004 0.000 0.276 207 K C -0.219 176.308 176.600 -0.121 0.000 1.022 207 K CA -0.440 55.841 56.287 -0.009 0.000 0.946 207 K CB 1.046 33.505 32.500 -0.068 0.000 1.000 207 K HN 0.629 nan 8.250 nan 0.000 0.468 208 R N 1.032 121.246 120.500 -0.477 0.000 2.401 208 R HA 0.120 4.457 4.340 -0.004 0.000 0.299 208 R C 0.183 176.223 176.300 -0.434 0.000 1.064 208 R CA -0.054 55.488 56.100 -0.931 0.000 1.000 208 R CB 0.400 29.866 30.300 -1.391 0.000 0.973 208 R HN 0.744 nan 8.270 nan 0.000 0.438 209 G N 3.664 112.250 108.800 -0.358 0.000 2.414 209 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.236 209 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.236 209 G C 0.438 175.140 174.900 -0.332 0.000 1.293 209 G CA -0.582 44.272 45.100 -0.410 0.000 0.869 209 G HN 0.767 nan 8.290 nan 0.000 0.556 210 F N -0.059 119.817 119.950 -0.122 0.000 2.802 210 F HA 0.380 4.905 4.527 -0.004 0.000 0.300 210 F C 1.534 177.289 175.800 -0.074 0.000 1.168 210 F CA -0.345 57.594 58.000 -0.102 0.000 1.433 210 F CB 0.100 39.053 39.000 -0.079 0.000 1.115 210 F HN 0.301 nan 8.300 nan 0.000 0.582 211 M N 0.679 120.209 119.600 -0.117 0.000 2.705 211 M HA 0.285 4.763 4.480 -0.004 0.000 0.387 211 M C -0.822 175.448 176.300 -0.051 0.000 1.204 211 M CA -0.027 55.268 55.300 -0.009 0.000 0.905 211 M CB -0.054 32.580 32.600 0.056 0.000 1.394 211 M HN -0.090 nan 8.290 nan 0.000 0.515 212 N N 0.521 119.169 118.700 -0.087 0.000 2.487 212 N HA 0.388 5.126 4.740 -0.004 0.000 0.292 212 N C -0.129 175.375 175.510 -0.010 0.000 1.108 212 N CA -0.012 53.012 53.050 -0.042 0.000 0.956 212 N CB 1.490 39.949 38.487 -0.046 0.000 1.176 212 N HN 0.218 nan 8.380 nan 0.000 0.484 213 T N -1.894 112.685 114.554 0.041 0.000 2.816 213 T HA 0.344 4.691 4.350 -0.004 0.000 0.282 213 T C 1.832 176.596 174.700 0.106 0.000 0.993 213 T CA -0.548 61.590 62.100 0.063 0.000 0.994 213 T CB 0.561 69.475 68.868 0.076 0.000 1.025 213 T HN 0.342 nan 8.240 nan 0.000 0.529 214 I N 0.332 120.974 120.570 0.119 0.000 2.286 214 I HA -0.100 4.067 4.170 -0.004 0.000 0.248 214 I C 2.867 179.079 176.117 0.157 0.000 1.115 214 I CA 1.550 62.956 61.300 0.178 0.000 1.392 214 I CB -0.390 37.691 38.000 0.135 0.000 1.065 214 I HN 0.893 nan 8.210 nan 0.000 0.418 215 E N 1.207 121.499 120.200 0.152 0.000 2.110 215 E HA -0.249 4.098 4.350 -0.004 0.000 0.193 215 E C 1.937 178.645 176.600 0.180 0.000 0.988 215 E CA 1.318 57.839 56.400 0.201 0.000 0.804 215 E CB 0.062 29.892 29.700 0.217 0.000 0.745 215 E HN 0.537 nan 8.360 nan 0.000 0.458 216 E N -0.165 120.135 120.200 0.167 0.000 2.106 216 E HA -0.161 4.187 4.350 -0.004 0.000 0.192 216 E C 1.870 178.597 176.600 0.211 0.000 0.984 216 E CA 0.758 57.264 56.400 0.176 0.000 0.806 216 E CB -0.250 29.535 29.700 0.141 0.000 0.750 216 E HN 0.272 nan 8.360 nan 0.000 0.458 217 F N 1.759 121.711 119.950 0.003 0.000 2.102 217 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 217 F C 1.794 177.557 175.800 -0.061 0.000 1.105 217 F CA 1.321 59.301 58.000 -0.033 0.000 1.239 217 F CB -0.355 38.614 39.000 -0.052 0.000 0.991 217 F HN -0.085 nan 8.300 nan 0.000 0.474 218 L N -0.516 120.588 121.223 -0.198 0.000 2.291 218 L HA -0.164 4.174 4.340 -0.004 0.000 0.214 218 L C 2.399 179.149 176.870 -0.201 0.000 1.120 218 L CA 0.602 55.162 54.840 -0.467 0.000 0.799 218 L CB -0.554 40.976 42.059 -0.882 0.000 0.925 218 L HN 0.204 nan 8.230 nan 0.000 0.446 219 L N -1.365 119.875 121.223 0.029 0.000 2.240 219 L HA -0.079 4.259 4.340 -0.004 0.000 0.211 219 L C 2.557 179.577 176.870 0.250 0.000 1.106 219 L CA 0.525 55.454 54.840 0.147 0.000 0.793 219 L CB -0.144 42.036 42.059 0.202 0.000 0.927 219 L HN 0.152 nan 8.230 nan 0.000 0.446 220 S N -0.041 115.797 115.700 0.231 0.000 2.406 220 S HA -0.086 4.381 4.470 -0.004 0.000 0.228 220 S C 2.164 176.870 174.600 0.177 0.000 1.020 220 S CA 1.050 59.415 58.200 0.276 0.000 0.965 220 S CB -0.068 63.245 63.200 0.188 0.000 0.798 220 S HN 0.482 nan 8.310 nan 0.000 0.488 221 A N 1.412 124.236 122.820 0.007 0.000 1.930 221 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 221 A C 1.986 179.553 177.584 -0.029 0.000 1.175 221 A CA 1.708 53.695 52.037 -0.083 0.000 0.627 221 A CB -0.583 18.245 19.000 -0.287 0.000 0.815 221 A HN 0.422 nan 8.150 nan 0.000 0.443 222 E N -0.865 119.323 120.200 -0.020 0.000 2.118 222 E HA -0.206 4.142 4.350 -0.004 0.000 0.195 222 E C 1.564 178.150 176.600 -0.022 0.000 0.992 222 E CA 1.498 57.868 56.400 -0.049 0.000 0.804 222 E CB -0.503 29.160 29.700 -0.061 0.000 0.741 222 E HN 0.705 nan 8.360 nan 0.000 0.458 223 Y N -0.042 120.257 120.300 -0.002 0.000 2.207 223 Y HA -0.158 4.390 4.550 -0.003 0.000 0.287 223 Y C 2.067 177.982 175.900 0.025 0.000 1.156 223 Y CA 1.555 59.673 58.100 0.029 0.000 1.182 223 Y CB -0.074 38.458 38.460 0.119 0.000 0.979 223 Y HN 0.106 nan 8.280 nan 0.000 0.521 224 I N -1.035 119.638 120.570 0.172 0.000 2.163 224 I HA -0.303 3.864 4.170 -0.004 0.000 0.240 224 I C 2.576 178.724 176.117 0.050 0.000 1.081 224 I CA 1.124 62.484 61.300 0.101 0.000 1.353 224 I CB -0.681 37.356 38.000 0.061 0.000 1.054 224 I HN 0.151 nan 8.210 nan 0.000 0.407 225 A N 0.601 123.426 122.820 0.007 0.000 1.972 225 A HA -0.271 4.047 4.320 -0.004 0.000 0.219 225 A C 2.131 179.701 177.584 -0.023 0.000 1.169 225 A CA 2.010 54.034 52.037 -0.022 0.000 0.635 225 A CB -1.084 17.875 19.000 -0.068 0.000 0.810 225 A HN 0.567 nan 8.150 nan 0.000 0.446 226 N N -0.128 118.550 118.700 -0.037 0.000 2.289 226 N HA -0.110 4.628 4.740 -0.004 0.000 0.184 226 N C 0.941 176.457 175.510 0.010 0.000 1.016 226 N CA 1.269 54.295 53.050 -0.040 0.000 0.872 226 N CB -0.032 38.391 38.487 -0.107 0.000 0.973 226 N HN 0.372 nan 8.380 nan 0.000 0.433 227 S N -0.774 114.944 115.700 0.030 0.000 2.650 227 S HA 0.198 4.666 4.470 -0.004 0.000 0.219 227 S C 1.082 175.705 174.600 0.038 0.000 0.960 227 S CA 0.519 58.742 58.200 0.039 0.000 0.925 227 S CB 0.430 63.663 63.200 0.056 0.000 0.775 227 S HN 0.670 nan 8.310 nan 0.000 0.525 228 G N 1.835 110.663 108.800 0.047 0.000 2.179 228 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.220 228 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.220 228 G C -0.163 174.768 174.900 0.052 0.000 0.990 228 G CA -0.226 44.909 45.100 0.058 0.000 0.646 228 G HN 0.467 nan 8.290 nan 0.000 0.517 229 N N 0.694 119.420 118.700 0.043 0.000 2.443 229 N HA 0.546 5.284 4.740 -0.004 0.000 0.269 229 N C 1.015 176.538 175.510 0.022 0.000 0.985 229 N CA 0.321 53.395 53.050 0.040 0.000 0.921 229 N CB 1.441 39.961 38.487 0.055 0.000 1.195 229 N HN 0.299 nan 8.380 nan 0.000 0.492 230 T N -0.424 114.142 114.554 0.019 0.000 3.092 230 T HA 0.252 4.600 4.350 -0.004 0.000 0.258 230 T C 0.213 174.909 174.700 -0.007 0.000 1.031 230 T CA -0.065 62.038 62.100 0.005 0.000 0.925 230 T CB -0.245 68.639 68.868 0.028 0.000 1.036 230 T HN 0.308 nan 8.240 nan 0.000 0.544 231 K N 2.129 122.525 120.400 -0.006 0.000 2.187 231 K HA 0.420 4.738 4.320 -0.004 0.000 0.242 231 K C -0.740 175.841 176.600 -0.032 0.000 1.179 231 K CA -0.082 56.192 56.287 -0.021 0.000 1.097 231 K CB -0.140 32.350 32.500 -0.015 0.000 1.634 231 K HN 0.501 nan 8.250 nan 0.000 0.335 232 I N 3.243 123.781 120.570 -0.054 0.000 2.406 232 I HA 0.321 4.488 4.170 -0.004 0.000 0.290 232 I C -0.158 175.913 176.117 -0.077 0.000 0.999 232 I CA -0.879 60.381 61.300 -0.067 0.000 1.124 232 I CB 1.528 39.468 38.000 -0.100 0.000 1.289 232 I HN 0.228 nan 8.210 nan 0.000 0.441 233 I N 7.081 127.623 120.570 -0.046 0.000 2.328 233 I HA 0.308 4.476 4.170 -0.004 0.000 0.287 233 I C -0.102 176.018 176.117 0.004 0.000 1.012 233 I CA -0.381 60.902 61.300 -0.027 0.000 1.195 233 I CB 0.828 38.821 38.000 -0.012 0.000 1.350 233 I HN 0.337 nan 8.210 nan 0.000 0.464 234 L N 5.688 126.912 121.223 0.001 0.000 2.417 234 L HA 0.381 4.719 4.340 -0.004 0.000 0.268 234 L C -0.146 176.846 176.870 0.203 0.000 1.158 234 L CA -0.310 54.586 54.840 0.094 0.000 0.819 234 L CB 1.281 43.307 42.059 -0.054 0.000 1.112 234 L HN 0.637 nan 8.230 nan 0.000 0.458 235 C N 2.671 122.169 119.300 0.330 0.000 2.505 235 C HA 0.375 4.833 4.460 -0.004 0.000 0.342 235 C C -0.237 174.793 174.990 0.067 0.000 1.121 235 C CA -0.709 58.408 59.018 0.166 0.000 1.306 235 C CB 0.973 28.768 27.740 0.091 0.000 1.897 235 C HN 0.856 nan 8.230 nan 0.000 0.446 236 E N 3.789 124.017 120.200 0.047 0.000 2.259 236 E HA 0.529 4.876 4.350 -0.004 0.000 0.281 236 E C 0.439 177.023 176.600 -0.026 0.000 1.037 236 E CA 0.093 56.465 56.400 -0.047 0.000 0.854 236 E CB 0.570 30.277 29.700 0.011 0.000 1.051 236 E HN 0.691 nan 8.360 nan 0.000 0.409 237 R N 2.950 123.416 120.500 -0.058 0.000 2.615 237 R HA 0.485 4.822 4.340 -0.004 0.000 0.448 237 R C 0.036 176.347 176.300 0.019 0.000 1.009 237 R CA -0.239 55.864 56.100 0.004 0.000 1.111 237 R CB -0.012 30.289 30.300 0.001 0.000 1.461 237 R HN 0.680 nan 8.270 nan 0.000 0.587 238 G N 1.131 109.927 108.800 -0.006 0.000 2.785 238 G HA2 -0.061 3.896 3.960 -0.004 0.000 0.686 238 G HA3 -0.061 3.896 3.960 -0.004 0.000 0.686 238 G C -0.414 174.495 174.900 0.015 0.000 1.155 238 G CA -0.427 44.673 45.100 -0.001 0.000 0.760 238 G HN 0.569 nan 8.290 nan 0.000 0.624 239 I N -1.372 119.200 120.570 0.004 0.000 2.797 239 I HA 0.906 5.074 4.170 -0.004 0.000 0.307 239 I C 0.286 176.411 176.117 0.014 0.000 1.033 239 I CA -1.677 59.645 61.300 0.038 0.000 1.071 239 I CB 1.987 39.995 38.000 0.013 0.000 1.255 239 I HN 0.651 nan 8.210 nan 0.000 0.445 240 R N 2.704 123.241 120.500 0.062 0.000 2.347 240 R HA 0.475 4.813 4.340 -0.004 0.000 0.304 240 R C -0.168 176.122 176.300 -0.017 0.000 1.072 240 R CA 0.584 56.683 56.100 -0.002 0.000 0.980 240 R CB 0.585 30.921 30.300 0.061 0.000 0.986 240 R HN 1.002 nan 8.270 nan 0.000 0.448 241 T N 0.477 114.981 114.554 -0.083 0.000 2.591 241 T HA 0.311 4.659 4.350 -0.004 0.000 0.274 241 T C 0.538 175.169 174.700 -0.114 0.000 0.945 241 T CA -0.476 61.547 62.100 -0.129 0.000 1.087 241 T CB 0.223 68.892 68.868 -0.331 0.000 1.416 241 T HN 0.452 nan 8.240 nan 0.000 0.514 242 F N -0.486 119.464 119.950 -0.001 0.000 2.754 242 F HA 0.536 5.060 4.527 -0.004 0.000 0.297 242 F C 0.590 176.386 175.800 -0.007 0.000 1.122 242 F CA -0.704 57.294 58.000 -0.004 0.000 1.400 242 F CB -0.580 38.421 39.000 0.001 0.000 1.117 242 F HN 0.491 nan 8.300 nan 0.000 0.587 243 E N 1.741 121.603 120.200 -0.564 0.000 2.384 243 E HA 0.126 4.474 4.350 -0.004 0.000 0.266 243 E C 0.693 177.228 176.600 -0.109 0.000 1.012 243 E CA 0.079 56.311 56.400 -0.279 0.000 0.901 243 E CB 0.672 30.154 29.700 -0.364 0.000 0.967 243 E HN 0.068 nan 8.360 nan 0.000 0.435 244 K N 3.056 123.436 120.400 -0.033 0.000 2.367 244 K HA 0.219 4.537 4.320 -0.004 0.000 0.195 244 K C 1.369 177.950 176.600 -0.030 0.000 1.060 244 K CA 0.741 57.014 56.287 -0.024 0.000 1.022 244 K CB 0.300 32.804 32.500 0.006 0.000 0.894 244 K HN 0.474 nan 8.250 nan 0.000 0.540 245 A N 1.797 124.600 122.820 -0.028 0.000 2.076 245 A HA -0.088 4.230 4.320 -0.004 0.000 0.220 245 A C 1.173 178.735 177.584 -0.036 0.000 1.160 245 A CA 1.664 53.685 52.037 -0.025 0.000 0.653 245 A CB -0.534 18.454 19.000 -0.019 0.000 0.801 245 A HN 0.393 nan 8.150 nan 0.000 0.455 246 T N -5.287 109.235 114.554 -0.053 0.000 2.916 246 T HA 0.546 4.894 4.350 -0.004 0.000 0.292 246 T C 0.457 175.116 174.700 -0.068 0.000 1.055 246 T CA -0.385 61.681 62.100 -0.056 0.000 1.009 246 T CB 1.889 70.721 68.868 -0.060 0.000 1.118 246 T HN 0.201 nan 8.240 nan 0.000 0.497 247 R N 0.814 121.276 120.500 -0.064 0.000 2.090 247 R HA 0.103 4.440 4.340 -0.004 0.000 0.228 247 R C 0.230 176.466 176.300 -0.106 0.000 1.110 247 R CA 0.962 57.014 56.100 -0.081 0.000 0.973 247 R CB 0.078 30.338 30.300 -0.067 0.000 0.869 247 R HN 0.685 nan 8.270 nan 0.000 0.440 248 N N -1.315 117.333 118.700 -0.086 0.000 2.525 248 N HA 0.152 4.890 4.740 -0.004 0.000 0.270 248 N C -1.624 173.841 175.510 -0.076 0.000 1.321 248 N CA -0.546 52.450 53.050 -0.089 0.000 0.797 248 N CB 2.356 40.806 38.487 -0.062 0.000 1.529 248 N HN -0.144 nan 8.380 nan 0.000 0.491 249 T N 1.437 115.943 114.554 -0.079 0.000 2.753 249 T HA 0.237 4.585 4.350 -0.004 0.000 0.297 249 T C 0.176 174.850 174.700 -0.044 0.000 0.981 249 T CA -0.431 61.622 62.100 -0.078 0.000 0.956 249 T CB 0.350 69.148 68.868 -0.117 0.000 0.936 249 T HN 0.244 nan 8.240 nan 0.000 0.463 250 L N 3.909 125.115 121.223 -0.028 0.000 2.513 250 L HA 0.199 4.537 4.340 -0.004 0.000 0.272 250 L C 0.247 177.110 176.870 -0.012 0.000 1.187 250 L CA 0.166 55.000 54.840 -0.010 0.000 0.895 250 L CB 0.232 42.293 42.059 0.002 0.000 1.147 250 L HN 0.482 nan 8.230 nan 0.000 0.483 251 D N 4.395 124.789 120.400 -0.009 0.000 2.557 251 D HA 0.058 4.696 4.640 -0.004 0.000 0.236 251 D C 1.152 177.457 176.300 0.008 0.000 1.154 251 D CA -0.193 53.806 54.000 -0.003 0.000 0.985 251 D CB 0.087 40.883 40.800 -0.007 0.000 1.010 251 D HN 0.582 nan 8.370 nan 0.000 0.516 252 I N 1.952 122.528 120.570 0.011 0.000 2.335 252 I HA -0.247 3.921 4.170 -0.004 0.000 0.251 252 I C 2.077 178.207 176.117 0.020 0.000 1.129 252 I CA 1.483 62.793 61.300 0.017 0.000 1.402 252 I CB -0.108 37.900 38.000 0.014 0.000 1.069 252 I HN 0.399 nan 8.210 nan 0.000 0.424 253 S N 0.477 116.189 115.700 0.019 0.000 2.469 253 S HA -0.070 4.398 4.470 -0.004 0.000 0.238 253 S C 2.196 176.815 174.600 0.032 0.000 0.998 253 S CA 0.664 58.879 58.200 0.024 0.000 0.957 253 S CB -0.904 62.311 63.200 0.024 0.000 0.764 253 S HN 0.477 nan 8.310 nan 0.000 0.514 254 A N 1.598 124.440 122.820 0.036 0.000 2.019 254 A HA 0.055 4.373 4.320 -0.004 0.000 0.219 254 A C 2.297 179.918 177.584 0.060 0.000 1.164 254 A CA 1.531 53.600 52.037 0.054 0.000 0.644 254 A CB -0.986 18.045 19.000 0.052 0.000 0.805 254 A HN 0.449 nan 8.150 nan 0.000 0.449 255 V N 1.191 121.131 119.914 0.044 0.000 2.223 255 V HA -0.159 3.958 4.120 -0.004 0.000 0.244 255 V C 0.112 176.218 176.094 0.020 0.000 1.045 255 V CA 2.385 64.704 62.300 0.032 0.000 1.000 255 V CB -1.638 30.193 31.823 0.014 0.000 0.635 255 V HN 0.466 nan 8.190 nan 0.000 0.445 256 P HA -0.142 nan 4.420 nan 0.000 0.218 256 P C 1.836 179.155 177.300 0.031 0.000 1.149 256 P CA 1.661 64.771 63.100 0.017 0.000 0.817 256 P CB -0.018 31.691 31.700 0.016 0.000 0.785 257 I N -0.466 120.126 120.570 0.037 0.000 2.202 257 I HA -0.204 3.964 4.170 -0.004 0.000 0.242 257 I C 2.677 178.819 176.117 0.040 0.000 1.091 257 I CA 1.370 62.697 61.300 0.045 0.000 1.368 257 I CB -0.540 37.492 38.000 0.052 0.000 1.058 257 I HN -0.168 nan 8.210 nan 0.000 0.410 258 I N 0.330 120.921 120.570 0.035 0.000 2.315 258 I HA -0.238 3.930 4.170 -0.004 0.000 0.248 258 I C 2.679 178.800 176.117 0.006 0.000 1.117 258 I CA 1.159 62.460 61.300 0.002 0.000 1.404 258 I CB -0.375 37.636 38.000 0.019 0.000 1.071 258 I HN 0.147 nan 8.210 nan 0.000 0.419 259 R N 0.682 121.203 120.500 0.035 0.000 2.120 259 R HA -0.198 4.140 4.340 -0.004 0.000 0.234 259 R C 2.309 178.648 176.300 0.065 0.000 1.123 259 R CA 1.287 57.425 56.100 0.063 0.000 0.975 259 R CB -0.205 30.125 30.300 0.050 0.000 0.866 259 R HN 0.324 nan 8.270 nan 0.000 0.446 260 K N 0.490 120.923 120.400 0.055 0.000 2.098 260 K HA -0.087 4.230 4.320 -0.004 0.000 0.203 260 K C 1.616 178.262 176.600 0.078 0.000 1.051 260 K CA 0.950 57.277 56.287 0.065 0.000 0.957 260 K CB 0.327 32.863 32.500 0.059 0.000 0.738 260 K HN -0.006 nan 8.250 nan 0.000 0.447 261 E N 0.435 120.675 120.200 0.066 0.000 2.112 261 E HA -0.022 4.325 4.350 -0.004 0.000 0.190 261 E C 0.629 177.268 176.600 0.064 0.000 0.979 261 E CA 0.415 56.873 56.400 0.096 0.000 0.814 261 E CB 0.302 30.057 29.700 0.092 0.000 0.762 261 E HN 0.083 nan 8.360 nan 0.000 0.460 262 S N -0.854 114.824 115.700 -0.037 0.000 2.599 262 S HA 0.272 4.740 4.470 -0.004 0.000 0.294 262 S C 0.326 174.880 174.600 -0.076 0.000 1.094 262 S CA -0.627 57.491 58.200 -0.136 0.000 0.931 262 S CB 0.856 63.852 63.200 -0.341 0.000 1.093 262 S HN 0.262 nan 8.310 nan 0.000 0.488 263 H N 2.046 121.099 119.070 -0.030 0.000 2.553 263 H HA 0.467 5.021 4.556 -0.002 0.000 0.265 263 H C 0.244 175.518 175.328 -0.090 0.000 0.964 263 H CA -0.231 55.799 56.048 -0.030 0.000 1.156 263 H CB -0.368 29.375 29.762 -0.033 0.000 1.411 263 H HN 0.270 nan 8.280 nan 0.000 0.558 264 L N 1.955 122.935 121.223 -0.406 0.000 2.461 264 L HA 0.244 4.582 4.340 -0.004 0.000 0.272 264 L C -2.050 174.756 176.870 -0.106 0.000 1.197 264 L CA -2.105 52.578 54.840 -0.263 0.000 0.836 264 L CB 0.438 42.286 42.059 -0.352 0.000 1.105 264 L HN 0.112 nan 8.230 nan 0.000 0.477 265 P HA 0.179 nan 4.420 nan 0.000 0.271 265 P C -0.925 176.461 177.300 0.142 0.000 1.218 265 P CA -0.128 62.952 63.100 -0.033 0.000 0.780 265 P CB 0.854 32.477 31.700 -0.129 0.000 0.901 266 I N 3.118 123.919 120.570 0.385 0.000 2.478 266 I HA 0.341 4.508 4.170 -0.004 0.000 0.287 266 I C -1.422 174.789 176.117 0.158 0.000 1.042 266 I CA -0.629 60.790 61.300 0.199 0.000 1.067 266 I CB 0.704 38.788 38.000 0.140 0.000 1.233 266 I HN 0.156 nan 8.210 nan 0.000 0.431 267 L N 6.616 127.906 121.223 0.113 0.000 2.298 267 L HA 0.756 5.093 4.340 -0.004 0.000 0.268 267 L C -0.770 176.141 176.870 0.069 0.000 1.010 267 L CA -1.326 53.553 54.840 0.064 0.000 0.812 267 L CB 1.774 43.849 42.059 0.027 0.000 1.331 267 L HN 0.222 nan 8.230 nan 0.000 0.450 268 V N -0.269 119.682 119.914 0.061 0.000 2.680 268 V HA 0.297 4.414 4.120 -0.004 0.000 0.309 268 V C -0.953 175.187 176.094 0.076 0.000 1.052 268 V CA -0.482 61.860 62.300 0.071 0.000 0.908 268 V CB 2.140 34.016 31.823 0.088 0.000 1.001 268 V HN 0.669 nan 8.190 nan 0.000 0.431 269 D N 5.798 126.247 120.400 0.081 0.000 2.472 269 D HA 0.344 4.981 4.640 -0.004 0.000 0.234 269 D C -1.762 174.602 176.300 0.107 0.000 1.088 269 D CA -1.879 52.190 54.000 0.115 0.000 0.882 269 D CB 2.257 43.144 40.800 0.146 0.000 1.037 269 D HN 0.262 nan 8.370 nan 0.000 0.520 270 P HA 0.028 nan 4.420 nan 0.000 0.245 270 P C 0.861 178.189 177.300 0.047 0.000 1.206 270 P CA 0.137 63.279 63.100 0.071 0.000 0.781 270 P CB 0.794 32.541 31.700 0.079 0.000 0.994 271 S N 0.073 115.798 115.700 0.041 0.000 2.341 271 S HA -0.052 4.416 4.470 -0.004 0.000 0.216 271 S C 1.756 176.278 174.600 -0.130 0.000 1.034 271 S CA 0.911 59.074 58.200 -0.063 0.000 0.964 271 S CB -1.104 62.020 63.200 -0.127 0.000 0.882 271 S HN 0.327 nan 8.310 nan 0.000 0.469 272 H N 1.770 120.854 119.070 0.025 0.000 2.495 272 H HA 0.050 4.604 4.556 -0.004 0.000 0.287 272 H C 2.506 177.828 175.328 -0.009 0.000 1.033 272 H CA 1.299 57.352 56.048 0.009 0.000 1.307 272 H CB -0.143 29.630 29.762 0.018 0.000 1.401 272 H HN 0.411 nan 8.280 nan 0.000 0.555 273 S N -0.519 115.240 115.700 0.099 0.000 2.325 273 S HA -0.092 4.375 4.470 -0.004 0.000 0.213 273 S C 2.552 177.154 174.600 0.004 0.000 1.031 273 S CA 0.792 59.018 58.200 0.042 0.000 0.984 273 S CB -1.024 62.198 63.200 0.035 0.000 0.939 273 S HN 0.450 nan 8.310 nan 0.000 0.438 274 G N 1.040 109.840 108.800 0.001 0.000 2.418 274 G HA2 0.271 4.229 3.960 -0.004 0.000 0.217 274 G HA3 0.271 4.229 3.960 -0.004 0.000 0.217 274 G C 1.315 176.199 174.900 -0.027 0.000 1.158 274 G CA 0.654 45.744 45.100 -0.016 0.000 0.771 274 G HN 1.634 nan 8.290 nan 0.000 0.545 275 G N -0.910 107.870 108.800 -0.034 0.000 2.153 275 G HA2 -0.282 3.675 3.960 -0.004 0.000 0.252 275 G HA3 -0.282 3.675 3.960 -0.004 0.000 0.252 275 G C 0.333 175.207 174.900 -0.044 0.000 0.994 275 G CA 0.555 45.625 45.100 -0.049 0.000 0.698 275 G HN 0.754 nan 8.290 nan 0.000 0.521 276 R N -1.186 119.294 120.500 -0.034 0.000 2.574 276 R HA 0.523 4.861 4.340 -0.004 0.000 0.288 276 R C 1.162 177.453 176.300 -0.016 0.000 1.004 276 R CA -0.687 55.398 56.100 -0.025 0.000 0.895 276 R CB 1.198 31.485 30.300 -0.020 0.000 1.191 276 R HN 0.124 nan 8.270 nan 0.000 0.444 277 R N 1.501 121.994 120.500 -0.013 0.000 2.091 277 R HA -0.166 4.172 4.340 -0.004 0.000 0.238 277 R C 0.845 177.151 176.300 0.010 0.000 1.136 277 R CA 2.494 58.594 56.100 0.002 0.000 0.959 277 R CB 0.003 30.304 30.300 0.001 0.000 0.856 277 R HN 0.691 nan 8.270 nan 0.000 0.437 278 D N -0.091 120.311 120.400 0.003 0.000 2.350 278 D HA -0.158 4.480 4.640 -0.004 0.000 0.216 278 D C 1.594 177.897 176.300 0.005 0.000 0.968 278 D CA 0.864 54.867 54.000 0.005 0.000 0.894 278 D CB -0.131 40.669 40.800 -0.000 0.000 0.909 278 D HN 0.388 nan 8.370 nan 0.000 0.520 279 L N -0.233 120.993 121.223 0.004 0.000 2.590 279 L HA 0.125 4.463 4.340 -0.004 0.000 0.227 279 L C 2.092 178.971 176.870 0.015 0.000 1.099 279 L CA -0.087 54.756 54.840 0.005 0.000 0.872 279 L CB 0.278 42.336 42.059 -0.002 0.000 1.088 279 L HN -0.082 nan 8.230 nan 0.000 0.479 280 V N 0.719 120.646 119.914 0.023 0.000 2.332 280 V HA -0.307 3.811 4.120 -0.004 0.000 0.248 280 V C 2.278 178.397 176.094 0.042 0.000 1.055 280 V CA 2.011 64.334 62.300 0.039 0.000 1.038 280 V CB -0.269 31.588 31.823 0.056 0.000 0.651 280 V HN 0.349 nan 8.190 nan 0.000 0.450 281 I N -0.477 120.111 120.570 0.030 0.000 2.333 281 I HA -0.088 4.079 4.170 -0.004 0.000 0.246 281 I C -0.232 175.891 176.117 0.009 0.000 1.106 281 I CA 1.186 62.496 61.300 0.016 0.000 1.411 281 I CB -1.347 36.657 38.000 0.006 0.000 1.082 281 I HN 0.354 nan 8.210 nan 0.000 0.420 282 P HA -0.132 nan 4.420 nan 0.000 0.215 282 P C 1.952 179.257 177.300 0.008 0.000 1.157 282 P CA 1.391 64.492 63.100 0.002 0.000 0.863 282 P CB 0.050 31.751 31.700 0.001 0.000 0.787 283 L N -1.280 119.953 121.223 0.018 0.000 2.201 283 L HA -0.120 4.218 4.340 -0.004 0.000 0.212 283 L C 2.143 179.041 176.870 0.047 0.000 1.105 283 L CA 1.311 56.168 54.840 0.028 0.000 0.775 283 L CB -0.774 41.304 42.059 0.031 0.000 0.913 283 L HN 0.000 nan 8.230 nan 0.000 0.440 284 S N -0.726 115.007 115.700 0.054 0.000 2.436 284 S HA -0.031 4.437 4.470 -0.004 0.000 0.228 284 S C 2.013 176.636 174.600 0.037 0.000 1.014 284 S CA 0.593 58.848 58.200 0.091 0.000 0.950 284 S CB -0.029 63.231 63.200 0.099 0.000 0.784 284 S HN 0.365 nan 8.310 nan 0.000 0.504 285 R N 1.319 121.816 120.500 -0.005 0.000 2.075 285 R HA 0.052 4.389 4.340 -0.004 0.000 0.232 285 R C 2.609 178.885 176.300 -0.040 0.000 1.126 285 R CA 1.227 57.299 56.100 -0.047 0.000 0.963 285 R CB -0.516 29.761 30.300 -0.039 0.000 0.858 285 R HN 0.391 nan 8.270 nan 0.000 0.435 286 A N 1.451 124.266 122.820 -0.010 0.000 1.902 286 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 286 A C 2.395 179.985 177.584 0.010 0.000 1.181 286 A CA 1.733 53.768 52.037 -0.003 0.000 0.623 286 A CB -0.633 18.371 19.000 0.007 0.000 0.818 286 A HN 0.395 nan 8.150 nan 0.000 0.443 287 A N -0.161 122.686 122.820 0.046 0.000 1.865 287 A HA -0.167 4.151 4.320 -0.004 0.000 0.217 287 A C 2.231 179.878 177.584 0.106 0.000 1.191 287 A CA 1.697 53.795 52.037 0.102 0.000 0.623 287 A CB -0.630 18.481 19.000 0.186 0.000 0.826 287 A HN 0.670 nan 8.150 nan 0.000 0.444 288 I N -0.945 119.625 120.570 0.001 0.000 2.439 288 I HA -0.126 4.041 4.170 -0.004 0.000 0.251 288 I C 2.585 178.627 176.117 -0.126 0.000 1.139 288 I CA 1.151 62.332 61.300 -0.198 0.000 1.438 288 I CB -0.164 37.335 38.000 -0.836 0.000 1.085 288 I HN 0.333 nan 8.210 nan 0.000 0.427 289 A N 0.481 123.243 122.820 -0.096 0.000 1.902 289 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 289 A C 2.181 179.742 177.584 -0.038 0.000 1.181 289 A CA 2.147 54.144 52.037 -0.067 0.000 0.623 289 A CB -1.126 17.843 19.000 -0.052 0.000 0.818 289 A HN 0.461 nan 8.150 nan 0.000 0.443 290 V N -3.628 116.274 119.914 -0.019 0.000 3.217 290 V HA 0.429 4.547 4.120 -0.004 0.000 0.264 290 V C 1.524 177.606 176.094 -0.021 0.000 1.135 290 V CA 1.043 63.336 62.300 -0.012 0.000 1.142 290 V CB -0.890 30.934 31.823 0.001 0.000 0.754 290 V HN 1.509 nan 8.190 nan 0.000 0.484 291 G N -0.619 108.166 108.800 -0.024 0.000 2.159 291 G HA2 0.053 4.011 3.960 -0.004 0.000 0.170 291 G HA3 0.053 4.011 3.960 -0.004 0.000 0.170 291 G C 0.330 175.158 174.900 -0.121 0.000 1.007 291 G CA 0.000 45.066 45.100 -0.057 0.000 0.672 291 G HN 1.430 nan 8.290 nan 0.000 0.507 292 A N -0.370 122.445 122.820 -0.009 0.000 2.547 292 A HA 0.487 4.805 4.320 -0.004 0.000 0.233 292 A C 0.784 178.378 177.584 0.017 0.000 1.067 292 A CA 1.203 53.240 52.037 -0.001 0.000 0.763 292 A CB 0.061 19.153 19.000 0.153 0.000 1.007 292 A HN 0.673 nan 8.150 nan 0.000 0.506 293 H N 0.080 119.219 119.070 0.115 0.000 2.526 293 H HA 0.413 4.967 4.556 -0.003 0.000 0.274 293 H C 1.051 176.300 175.328 -0.132 0.000 0.999 293 H CA 0.804 56.899 56.048 0.079 0.000 1.157 293 H CB 0.300 30.096 29.762 0.055 0.000 1.407 293 H HN 1.051 nan 8.280 nan 0.000 0.568 294 G N 0.209 108.832 108.800 -0.295 0.000 2.343 294 G HA2 0.256 4.214 3.960 -0.004 0.000 0.289 294 G HA3 0.256 4.214 3.960 -0.004 0.000 0.289 294 G C -1.703 172.875 174.900 -0.537 0.000 1.295 294 G CA -0.457 44.085 45.100 -0.929 0.000 0.869 294 G HN 0.200 nan 8.290 nan 0.000 0.522 295 I N -2.320 117.999 120.570 -0.418 0.000 3.006 295 I HA 0.836 5.004 4.170 -0.004 0.000 0.306 295 I C -1.170 174.940 176.117 -0.012 0.000 1.250 295 I CA -1.346 59.901 61.300 -0.088 0.000 0.996 295 I CB 2.647 40.684 38.000 0.060 0.000 1.261 295 I HN 0.695 nan 8.210 nan 0.000 0.442 296 I N 4.747 125.352 120.570 0.058 0.000 2.448 296 I HA 0.543 4.711 4.170 -0.004 0.000 0.281 296 I C -1.362 174.834 176.117 0.132 0.000 1.027 296 I CA -0.625 60.729 61.300 0.089 0.000 1.111 296 I CB 1.250 39.300 38.000 0.083 0.000 1.236 296 I HN 0.435 nan 8.210 nan 0.000 0.452 297 V N 6.479 126.489 119.914 0.159 0.000 2.483 297 V HA 0.401 4.518 4.120 -0.004 0.000 0.295 297 V C -0.045 176.134 176.094 0.142 0.000 1.035 297 V CA -0.770 61.637 62.300 0.179 0.000 0.896 297 V CB 1.753 33.749 31.823 0.289 0.000 0.986 297 V HN 0.607 nan 8.190 nan 0.000 0.447 298 E N 2.707 122.969 120.200 0.104 0.000 2.194 298 E HA 0.487 4.835 4.350 -0.004 0.000 0.284 298 E C -1.230 175.421 176.600 0.085 0.000 1.035 298 E CA -0.307 56.137 56.400 0.075 0.000 0.836 298 E CB 1.892 31.606 29.700 0.022 0.000 1.070 298 E HN 0.445 nan 8.360 nan 0.000 0.401 299 V N 3.902 123.848 119.914 0.054 0.000 2.588 299 V HA 0.260 4.377 4.120 -0.004 0.000 0.304 299 V C -0.398 175.770 176.094 0.124 0.000 1.042 299 V CA -0.816 61.518 62.300 0.056 0.000 0.877 299 V CB 1.681 33.409 31.823 -0.158 0.000 0.996 299 V HN 0.658 nan 8.190 nan 0.000 0.425 300 H N 5.800 124.903 119.070 0.054 0.000 2.759 300 H HA 0.397 4.950 4.556 -0.004 0.000 0.354 300 H C -2.456 172.793 175.328 -0.131 0.000 1.074 300 H CA -1.739 54.307 56.048 -0.003 0.000 1.226 300 H CB 3.413 33.152 29.762 -0.039 0.000 1.648 300 H HN 0.277 nan 8.280 nan 0.000 0.529 301 P HA -0.089 nan 4.420 nan 0.000 0.215 301 P C -0.509 176.623 177.300 -0.281 0.000 1.153 301 P CA 1.400 64.035 63.100 -0.774 0.000 0.853 301 P CB 0.466 31.674 31.700 -0.820 0.000 0.788 302 E N -2.166 118.114 120.200 0.134 0.000 3.108 302 E HA 0.154 4.502 4.350 -0.004 0.000 0.228 302 E C -2.086 174.443 176.600 -0.119 0.000 1.176 302 E CA -1.645 54.758 56.400 0.004 0.000 0.881 302 E CB 0.872 30.552 29.700 -0.032 0.000 1.354 302 E HN 0.066 nan 8.360 nan 0.000 0.400 303 P HA -0.258 nan 4.420 nan 0.000 0.219 303 P C 0.956 178.082 177.300 -0.289 0.000 1.153 303 P CA 1.298 64.235 63.100 -0.272 0.000 0.865 303 P CB 0.341 31.975 31.700 -0.110 0.000 0.788 304 E N -1.181 118.905 120.200 -0.190 0.000 2.418 304 E HA -0.090 4.257 4.350 -0.004 0.000 0.197 304 E C 1.324 177.826 176.600 -0.163 0.000 1.026 304 E CA 0.918 57.228 56.400 -0.150 0.000 0.862 304 E CB -0.374 29.266 29.700 -0.100 0.000 0.799 304 E HN 0.254 nan 8.360 nan 0.000 0.518 305 K N -0.452 119.822 120.400 -0.211 0.000 2.358 305 K HA 0.318 4.636 4.320 -0.004 0.000 0.197 305 K C 0.212 176.674 176.600 -0.229 0.000 1.025 305 K CA -0.003 56.183 56.287 -0.169 0.000 1.104 305 K CB 0.926 33.370 32.500 -0.093 0.000 0.855 305 K HN -0.012 nan 8.250 nan 0.000 0.531 306 A N 1.107 123.679 122.820 -0.414 0.000 2.520 306 A HA 0.057 4.375 4.320 -0.004 0.000 0.235 306 A C 0.976 178.440 177.584 -0.200 0.000 1.065 306 A CA 0.120 51.919 52.037 -0.397 0.000 0.764 306 A CB 0.127 18.828 19.000 -0.498 0.000 1.002 306 A HN 0.278 nan 8.150 nan 0.000 0.502 307 L N 0.985 122.105 121.223 -0.172 0.000 2.477 307 L HA 0.141 4.479 4.340 -0.004 0.000 0.220 307 L C 0.900 177.733 176.870 -0.062 0.000 1.106 307 L CA 0.546 55.255 54.840 -0.219 0.000 0.851 307 L CB 0.039 41.750 42.059 -0.579 0.000 0.994 307 L HN 0.581 nan 8.230 nan 0.000 0.462 308 S N -0.562 115.136 115.700 -0.004 0.000 2.575 308 S HA 0.247 4.715 4.470 -0.004 0.000 0.278 308 S C -1.051 173.566 174.600 0.027 0.000 1.139 308 S CA -0.760 57.485 58.200 0.074 0.000 0.954 308 S CB 0.978 64.287 63.200 0.181 0.000 1.054 308 S HN 0.210 nan 8.310 nan 0.000 0.483 309 D N 2.428 122.837 120.400 0.016 0.000 2.810 309 D HA -0.149 4.488 4.640 -0.004 0.000 0.224 309 D C 1.097 177.361 176.300 -0.059 0.000 1.222 309 D CA 1.187 55.173 54.000 -0.023 0.000 0.698 309 D CB -0.822 39.958 40.800 -0.033 0.000 0.961 309 D HN 0.745 nan 8.370 nan 0.000 0.403 310 G N 1.066 109.816 108.800 -0.084 0.000 2.408 310 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.215 310 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.215 310 G C 1.526 176.369 174.900 -0.095 0.000 1.156 310 G CA 0.361 45.383 45.100 -0.130 0.000 0.793 310 G HN 0.305 nan 8.290 nan 0.000 0.535 311 K N 1.224 121.580 120.400 -0.072 0.000 2.442 311 K HA -0.115 4.202 4.320 -0.004 0.000 0.198 311 K C 1.898 178.469 176.600 -0.049 0.000 1.044 311 K CA 1.151 57.404 56.287 -0.056 0.000 0.948 311 K CB -0.281 32.191 32.500 -0.047 0.000 0.762 311 K HN 0.691 nan 8.250 nan 0.000 0.472 312 Q N -0.274 119.491 119.800 -0.059 0.000 2.214 312 Q HA 0.230 4.567 4.340 -0.004 0.000 0.229 312 Q C -0.151 175.826 176.000 -0.039 0.000 0.835 312 Q CA -0.260 55.508 55.803 -0.058 0.000 0.953 312 Q CB 0.527 29.204 28.738 -0.101 0.000 1.131 312 Q HN -0.063 nan 8.270 nan 0.000 0.501 313 S N 1.456 117.139 115.700 -0.029 0.000 2.565 313 S HA 0.398 4.866 4.470 -0.004 0.000 0.274 313 S C -0.137 174.493 174.600 0.050 0.000 1.309 313 S CA -0.598 57.612 58.200 0.018 0.000 1.043 313 S CB 0.806 64.024 63.200 0.030 0.000 0.939 313 S HN 0.270 nan 8.310 nan 0.000 0.504 314 L N 2.799 124.085 121.223 0.105 0.000 2.357 314 L HA 0.389 4.727 4.340 -0.004 0.000 0.273 314 L C 0.316 177.280 176.870 0.156 0.000 1.080 314 L CA -0.977 53.947 54.840 0.139 0.000 0.803 314 L CB 0.834 43.026 42.059 0.223 0.000 1.174 314 L HN 0.663 nan 8.230 nan 0.000 0.443 315 D N 0.249 120.727 120.400 0.130 0.000 2.433 315 D HA 0.067 4.704 4.640 -0.004 0.000 0.255 315 D C 0.817 177.260 176.300 0.237 0.000 1.226 315 D CA -0.387 53.677 54.000 0.108 0.000 1.015 315 D CB 0.471 41.282 40.800 0.019 0.000 1.091 315 D HN 0.208 nan 8.370 nan 0.000 0.527 316 F N -0.743 119.074 119.950 -0.221 0.000 2.269 316 F HA -0.011 4.514 4.527 -0.004 0.000 0.301 316 F C 2.277 178.103 175.800 0.043 0.000 1.082 316 F CA 0.845 58.590 58.000 -0.425 0.000 1.360 316 F CB -0.885 37.619 39.000 -0.827 0.000 1.041 316 F HN 0.401 nan 8.300 nan 0.000 0.512 317 E N 0.316 120.659 120.200 0.237 0.000 2.016 317 E HA -0.100 4.248 4.350 -0.004 0.000 0.190 317 E C 2.384 179.106 176.600 0.204 0.000 0.985 317 E CA 0.771 57.294 56.400 0.205 0.000 0.802 317 E CB -0.481 29.290 29.700 0.118 0.000 0.762 317 E HN 0.256 nan 8.360 nan 0.000 0.448 318 L N -0.134 121.196 121.223 0.177 0.000 2.043 318 L HA -0.193 4.145 4.340 -0.004 0.000 0.212 318 L C 2.283 179.264 176.870 0.184 0.000 1.075 318 L CA 1.186 56.114 54.840 0.148 0.000 0.752 318 L CB -0.408 41.727 42.059 0.127 0.000 0.891 318 L HN 0.207 nan 8.230 nan 0.000 0.432 319 F N 0.842 120.886 119.950 0.157 0.000 2.134 319 F HA -0.245 4.280 4.527 -0.004 0.000 0.299 319 F C 2.459 178.349 175.800 0.151 0.000 1.097 319 F CA 1.618 59.723 58.000 0.176 0.000 1.264 319 F CB -0.141 39.022 39.000 0.272 0.000 1.001 319 F HN -0.121 nan 8.300 nan 0.000 0.479 320 K N 0.150 120.721 120.400 0.285 0.000 2.044 320 K HA -0.233 4.085 4.320 -0.004 0.000 0.210 320 K C 2.060 178.636 176.600 -0.039 0.000 1.049 320 K CA 2.067 58.419 56.287 0.109 0.000 0.927 320 K CB -0.322 32.295 32.500 0.195 0.000 0.713 320 K HN 0.405 nan 8.250 nan 0.000 0.443 321 E N 0.643 120.842 120.200 -0.002 0.000 2.023 321 E HA -0.231 4.117 4.350 -0.004 0.000 0.196 321 E C 2.035 178.576 176.600 -0.098 0.000 1.003 321 E CA 1.164 57.544 56.400 -0.033 0.000 0.809 321 E CB -0.205 29.495 29.700 -0.000 0.000 0.755 321 E HN 0.104 nan 8.360 nan 0.000 0.449 322 L N 1.138 122.278 121.223 -0.139 0.000 2.034 322 L HA -0.247 4.091 4.340 -0.004 0.000 0.217 322 L C 2.286 179.009 176.870 -0.245 0.000 1.077 322 L CA 1.664 56.390 54.840 -0.191 0.000 0.769 322 L CB -0.656 41.249 42.059 -0.256 0.000 0.890 322 L HN -0.020 nan 8.230 nan 0.000 0.435 323 V N -0.594 119.084 119.914 -0.392 0.000 2.287 323 V HA -0.373 3.745 4.120 -0.004 0.000 0.248 323 V C 2.590 178.593 176.094 -0.153 0.000 1.053 323 V CA 2.236 64.354 62.300 -0.303 0.000 1.027 323 V CB -0.788 30.832 31.823 -0.339 0.000 0.646 323 V HN 0.582 nan 8.190 nan 0.000 0.447 324 Q N -0.582 119.142 119.800 -0.127 0.000 2.050 324 Q HA -0.206 4.132 4.340 -0.004 0.000 0.202 324 Q C 2.448 178.402 176.000 -0.077 0.000 0.980 324 Q CA 1.707 57.461 55.803 -0.082 0.000 0.840 324 Q CB -0.214 28.487 28.738 -0.062 0.000 0.898 324 Q HN 0.615 nan 8.270 nan 0.000 0.424 325 E N 0.062 120.212 120.200 -0.083 0.000 2.085 325 E HA -0.185 4.163 4.350 -0.004 0.000 0.194 325 E C 1.935 178.471 176.600 -0.105 0.000 0.994 325 E CA 0.997 57.348 56.400 -0.081 0.000 0.801 325 E CB -0.104 29.553 29.700 -0.072 0.000 0.743 325 E HN 0.404 nan 8.360 nan 0.000 0.453 326 M N 0.517 120.049 119.600 -0.114 0.000 2.229 326 M HA -0.097 4.380 4.480 -0.004 0.000 0.264 326 M C 1.997 178.208 176.300 -0.147 0.000 1.063 326 M CA 1.232 56.434 55.300 -0.163 0.000 1.114 326 M CB -0.622 31.945 32.600 -0.055 0.000 1.387 326 M HN -0.005 nan 8.290 nan 0.000 0.420 327 K N 0.034 120.384 120.400 -0.083 0.000 2.062 327 K HA -0.129 4.189 4.320 -0.004 0.000 0.205 327 K C 2.110 178.671 176.600 -0.065 0.000 1.051 327 K CA 1.019 57.273 56.287 -0.054 0.000 0.941 327 K CB -0.029 32.449 32.500 -0.037 0.000 0.719 327 K HN 0.192 nan 8.250 nan 0.000 0.440 328 K N 1.188 121.547 120.400 -0.069 0.000 2.026 328 K HA -0.125 4.192 4.320 -0.004 0.000 0.208 328 K C 1.995 178.549 176.600 -0.077 0.000 1.048 328 K CA 1.192 57.442 56.287 -0.062 0.000 0.929 328 K CB -0.036 32.430 32.500 -0.056 0.000 0.713 328 K HN 0.047 nan 8.250 nan 0.000 0.439 329 L N 0.338 121.496 121.223 -0.108 0.000 2.141 329 L HA -0.111 4.226 4.340 -0.004 0.000 0.209 329 L C 2.580 179.367 176.870 -0.138 0.000 1.094 329 L CA 0.977 55.741 54.840 -0.127 0.000 0.763 329 L CB -0.475 41.483 42.059 -0.168 0.000 0.908 329 L HN 0.309 nan 8.230 nan 0.000 0.437 330 A N -0.321 122.406 122.820 -0.156 0.000 1.933 330 A HA -0.231 4.086 4.320 -0.004 0.000 0.218 330 A C 1.931 179.475 177.584 -0.066 0.000 1.175 330 A CA 1.845 53.806 52.037 -0.127 0.000 0.628 330 A CB -0.422 18.522 19.000 -0.093 0.000 0.814 330 A HN 0.368 nan 8.150 nan 0.000 0.444 331 D N -0.251 120.117 120.400 -0.053 0.000 2.224 331 D HA 0.024 4.662 4.640 -0.004 0.000 0.205 331 D C 2.124 178.403 176.300 -0.036 0.000 0.965 331 D CA 1.219 55.198 54.000 -0.034 0.000 0.852 331 D CB -0.072 40.712 40.800 -0.027 0.000 0.947 331 D HN 0.464 nan 8.370 nan 0.000 0.494 332 A N 0.573 123.366 122.820 -0.046 0.000 1.935 332 A HA 0.005 4.322 4.320 -0.004 0.000 0.214 332 A C 2.257 179.816 177.584 -0.041 0.000 1.178 332 A CA 0.418 52.430 52.037 -0.041 0.000 0.640 332 A CB -0.479 18.494 19.000 -0.045 0.000 0.825 332 A HN 0.147 nan 8.150 nan 0.000 0.447 333 L N -1.130 120.060 121.223 -0.054 0.000 2.395 333 L HA 0.150 4.488 4.340 -0.004 0.000 0.218 333 L C 1.631 178.479 176.870 -0.036 0.000 1.130 333 L CA 0.661 55.471 54.840 -0.049 0.000 0.826 333 L CB -0.275 41.741 42.059 -0.072 0.000 0.941 333 L HN 0.579 nan 8.230 nan 0.000 0.451 334 G N 0.682 109.462 108.800 -0.034 0.000 2.132 334 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.228 334 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.228 334 G C 0.091 174.974 174.900 -0.028 0.000 1.000 334 G CA 0.075 45.158 45.100 -0.027 0.000 0.693 334 G HN 0.229 nan 8.290 nan 0.000 0.515 335 V N -3.204 116.698 119.914 -0.020 0.000 2.881 335 V HA 0.879 4.997 4.120 -0.004 0.000 0.316 335 V C 0.173 176.287 176.094 0.035 0.000 1.070 335 V CA -1.359 60.943 62.300 0.004 0.000 0.976 335 V CB 2.125 33.983 31.823 0.058 0.000 1.038 335 V HN 0.372 nan 8.190 nan 0.000 0.446 336 K N 2.154 122.595 120.400 0.068 0.000 2.293 336 K HA 0.602 4.919 4.320 -0.004 0.000 0.267 336 K C -1.002 175.763 176.600 0.275 0.000 1.010 336 K CA -0.597 55.781 56.287 0.151 0.000 0.875 336 K CB 1.661 34.260 32.500 0.165 0.000 1.106 336 K HN 0.720 nan 8.250 nan 0.000 0.450 337 V N 5.046 125.092 119.914 0.221 0.000 2.655 337 V HA 0.057 4.174 4.120 -0.004 0.000 0.300 337 V C 0.260 176.474 176.094 0.201 0.000 1.044 337 V CA -0.077 62.378 62.300 0.258 0.000 1.095 337 V CB 0.380 32.319 31.823 0.193 0.000 0.952 337 V HN 1.006 nan 8.190 nan 0.000 0.485 338 N N 0.000 118.804 118.700 0.174 0.000 1.763 338 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 338 N CA 0.000 53.105 53.050 0.093 0.000 0.885 338 N CB 0.000 38.512 38.487 0.042 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667