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 1f6p_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPF LTGVNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS 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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 2.909 123.439 120.500 0.049 0.000 2.679 2 R HA 0.118 4.458 4.340 -0.001 0.000 0.268 2 R C -0.265 176.095 176.300 0.099 0.000 1.044 2 R CA 0.178 56.316 56.100 0.064 0.000 1.105 2 R CB 0.538 30.873 30.300 0.058 0.000 0.989 2 R HN 0.655 nan 8.270 nan 0.000 0.447 3 D N 3.941 124.403 120.400 0.102 0.000 2.434 3 D HA -0.028 4.611 4.640 -0.001 0.000 0.252 3 D C 0.275 176.717 176.300 0.236 0.000 1.185 3 D CA 0.255 54.336 54.000 0.136 0.000 0.886 3 D CB 0.685 41.550 40.800 0.108 0.000 1.148 3 D HN 0.554 nan 8.370 nan 0.000 0.483 4 L N 3.187 124.590 121.223 0.300 0.000 2.769 4 L HA 0.185 4.524 4.340 -0.001 0.000 0.240 4 L C 1.206 178.458 176.870 0.636 0.000 1.163 4 L CA -0.255 54.886 54.840 0.502 0.000 0.962 4 L CB -0.005 42.310 42.059 0.426 0.000 1.258 4 L HN 0.116 nan 8.230 nan 0.000 0.513 5 K N 0.383 121.026 120.400 0.405 0.000 2.117 5 K HA 0.606 4.926 4.320 -0.001 0.000 0.240 5 K C 0.668 177.523 176.600 0.425 0.000 1.031 5 K CA 0.387 56.860 56.287 0.310 0.000 0.909 5 K CB 0.882 33.462 32.500 0.133 0.000 1.097 5 K HN 0.093 nan 8.250 nan 0.000 0.492 6 G N 0.023 108.979 108.800 0.260 0.000 2.472 6 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.205 6 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.205 6 G C -1.107 173.880 174.900 0.145 0.000 1.270 6 G CA -0.925 44.263 45.100 0.146 0.000 0.974 6 G HN 0.365 nan 8.290 nan 0.000 0.542 7 I N 0.820 121.411 120.570 0.035 0.000 2.315 7 I HA 0.592 4.761 4.170 -0.001 0.000 0.291 7 I C -0.593 175.576 176.117 0.086 0.000 1.006 7 I CA -0.362 60.951 61.300 0.022 0.000 1.265 7 I CB 0.388 38.278 38.000 -0.185 0.000 1.387 7 I HN 0.318 nan 8.210 nan 0.000 0.475 8 F N 3.251 123.307 119.950 0.177 0.000 2.493 8 F HA 0.340 4.867 4.527 -0.000 0.000 0.329 8 F C 0.738 176.692 175.800 0.257 0.000 1.126 8 F CA -0.615 57.483 58.000 0.163 0.000 0.937 8 F CB 1.813 40.850 39.000 0.061 0.000 1.146 8 F HN 0.268 nan 8.300 nan 0.000 0.442 9 S N 2.083 117.974 115.700 0.318 0.000 2.528 9 S HA 0.545 5.015 4.470 -0.001 0.000 0.277 9 S C 0.102 174.801 174.600 0.165 0.000 1.297 9 S CA -0.674 57.666 58.200 0.233 0.000 1.052 9 S CB 0.879 64.189 63.200 0.182 0.000 0.917 9 S HN 0.698 nan 8.310 nan 0.000 0.492 10 A N 3.761 126.605 122.820 0.040 0.000 2.410 10 A HA 0.327 4.646 4.320 -0.001 0.000 0.292 10 A C 0.037 177.685 177.584 0.106 0.000 1.232 10 A CA -0.461 51.640 52.037 0.107 0.000 0.893 10 A CB -0.378 18.631 19.000 0.015 0.000 1.131 10 A HN 0.736 nan 8.150 nan 0.000 0.530 11 L N 3.665 124.970 121.223 0.138 0.000 2.559 11 L HA 0.193 4.533 4.340 -0.001 0.000 0.274 11 L C -0.206 176.711 176.870 0.078 0.000 1.205 11 L CA 0.500 55.399 54.840 0.098 0.000 0.907 11 L CB -0.150 41.965 42.059 0.093 0.000 1.153 11 L HN 0.590 nan 8.230 nan 0.000 0.490 12 L N 5.288 126.550 121.223 0.065 0.000 2.399 12 L HA 0.495 4.835 4.340 -0.001 0.000 0.266 12 L C -0.171 176.699 176.870 0.001 0.000 1.114 12 L CA -0.022 54.861 54.840 0.072 0.000 0.804 12 L CB 1.495 43.601 42.059 0.077 0.000 1.146 12 L HN 0.369 nan 8.230 nan 0.000 0.451 13 V N 0.552 120.435 119.914 -0.052 0.000 2.715 13 V HA 0.454 4.573 4.120 -0.001 0.000 0.310 13 V C -0.186 175.633 176.094 -0.457 0.000 1.054 13 V CA -0.694 61.434 62.300 -0.287 0.000 0.928 13 V CB 1.962 33.526 31.823 -0.431 0.000 1.007 13 V HN 0.749 nan 8.190 nan 0.000 0.437 14 S N 3.389 118.818 115.700 -0.451 0.000 2.457 14 S HA 0.719 5.189 4.470 -0.001 0.000 0.289 14 S C -1.083 173.206 174.600 -0.518 0.000 1.163 14 S CA -0.326 57.682 58.200 -0.320 0.000 1.078 14 S CB 0.079 63.192 63.200 -0.145 0.000 0.987 14 S HN 0.352 nan 8.310 nan 0.000 0.482 15 F N 3.614 123.623 119.950 0.098 0.000 2.480 15 F HA 0.488 5.015 4.527 -0.000 0.000 0.329 15 F C 0.959 176.860 175.800 0.168 0.000 1.091 15 F CA -1.051 57.008 58.000 0.099 0.000 0.972 15 F CB 1.178 40.228 39.000 0.083 0.000 1.150 15 F HN 0.483 nan 8.300 nan 0.000 0.467 16 N N 1.231 120.093 118.700 0.271 0.000 2.317 16 N HA -0.010 4.729 4.740 -0.001 0.000 0.245 16 N C 1.254 176.708 175.510 -0.093 0.000 1.294 16 N CA -0.117 53.027 53.050 0.156 0.000 0.924 16 N CB 0.433 38.962 38.487 0.069 0.000 1.186 16 N HN 0.798 nan 8.380 nan 0.000 0.495 17 E N 0.252 120.145 120.200 -0.512 0.000 2.118 17 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 17 E C 0.339 176.704 176.600 -0.390 0.000 0.992 17 E CA 1.433 57.278 56.400 -0.925 0.000 0.804 17 E CB 0.042 29.294 29.700 -0.747 0.000 0.741 17 E HN 0.577 nan 8.360 nan 0.000 0.458 18 D N -1.474 118.805 120.400 -0.202 0.000 2.349 18 D HA 0.024 4.664 4.640 -0.001 0.000 0.224 18 D C 1.263 177.512 176.300 -0.085 0.000 1.029 18 D CA 0.878 54.808 54.000 -0.118 0.000 0.879 18 D CB 0.323 41.080 40.800 -0.072 0.000 0.906 18 D HN 0.349 nan 8.370 nan 0.000 0.528 19 G N -0.000 108.759 108.800 -0.067 0.000 2.194 19 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.236 19 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.236 19 G C 0.548 175.487 174.900 0.065 0.000 0.987 19 G CA 0.420 45.482 45.100 -0.063 0.000 0.635 19 G HN 0.784 nan 8.290 nan 0.000 0.520 20 T N -0.440 114.170 114.554 0.093 0.000 2.813 20 T HA 0.616 4.965 4.350 -0.001 0.000 0.297 20 T C 0.825 175.670 174.700 0.243 0.000 1.036 20 T CA -0.373 61.809 62.100 0.136 0.000 1.044 20 T CB 1.470 70.375 68.868 0.062 0.000 0.993 20 T HN 0.520 nan 8.240 nan 0.000 0.535 21 I N 2.786 123.459 120.570 0.172 0.000 2.517 21 I HA 0.069 4.239 4.170 -0.001 0.000 0.285 21 I C 0.950 177.062 176.117 -0.007 0.000 1.106 21 I CA -0.217 61.108 61.300 0.043 0.000 1.402 21 I CB 0.151 38.145 38.000 -0.011 0.000 1.399 21 I HN 0.632 nan 8.210 nan 0.000 0.535 22 N N 6.441 125.106 118.700 -0.058 0.000 2.482 22 N HA -0.025 4.715 4.740 -0.001 0.000 0.242 22 N C 0.929 176.408 175.510 -0.052 0.000 1.100 22 N CA 0.138 53.174 53.050 -0.024 0.000 0.946 22 N CB 0.590 39.075 38.487 -0.002 0.000 1.227 22 N HN 0.651 nan 8.380 nan 0.000 0.508 23 E N 3.626 123.808 120.200 -0.029 0.000 2.085 23 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 23 E C 1.308 177.896 176.600 -0.020 0.000 0.994 23 E CA 1.234 57.618 56.400 -0.026 0.000 0.801 23 E CB 0.147 29.843 29.700 -0.006 0.000 0.743 23 E HN 0.541 nan 8.360 nan 0.000 0.453 24 K N -0.408 119.985 120.400 -0.010 0.000 2.026 24 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 24 K C 2.155 178.748 176.600 -0.012 0.000 1.048 24 K CA 1.461 57.745 56.287 -0.006 0.000 0.929 24 K CB -0.418 32.084 32.500 0.002 0.000 0.713 24 K HN 0.278 nan 8.250 nan 0.000 0.439 25 G N 1.467 110.255 108.800 -0.020 0.000 2.408 25 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 25 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 25 G C 1.411 176.286 174.900 -0.042 0.000 1.150 25 G CA 0.563 45.646 45.100 -0.029 0.000 0.776 25 G HN 0.281 nan 8.290 nan 0.000 0.542 26 L N 0.740 121.926 121.223 -0.062 0.000 2.042 26 L HA 0.014 4.354 4.340 -0.001 0.000 0.210 26 L C 2.849 179.704 176.870 -0.025 0.000 1.076 26 L CA 1.738 56.537 54.840 -0.068 0.000 0.749 26 L CB -0.584 41.417 42.059 -0.096 0.000 0.893 26 L HN 0.146 nan 8.230 nan 0.000 0.432 27 R N -0.947 119.544 120.500 -0.014 0.000 2.091 27 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 27 R C 2.277 178.585 176.300 0.013 0.000 1.136 27 R CA 1.917 58.018 56.100 0.003 0.000 0.959 27 R CB -0.420 29.883 30.300 0.004 0.000 0.856 27 R HN 0.564 nan 8.270 nan 0.000 0.437 28 Q N 0.263 120.068 119.800 0.008 0.000 2.124 28 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 28 Q C 2.146 178.170 176.000 0.041 0.000 0.977 28 Q CA 1.279 57.094 55.803 0.020 0.000 0.850 28 Q CB -0.088 28.651 28.738 0.002 0.000 0.901 28 Q HN 0.407 nan 8.270 nan 0.000 0.429 29 I N 0.291 120.875 120.570 0.024 0.000 2.226 29 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 29 I C 2.088 178.260 176.117 0.091 0.000 1.100 29 I CA 1.118 62.449 61.300 0.053 0.000 1.374 29 I CB -0.285 37.727 38.000 0.019 0.000 1.057 29 I HN 0.186 nan 8.210 nan 0.000 0.413 30 I N 0.251 120.854 120.570 0.055 0.000 2.179 30 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 30 I C 2.748 178.893 176.117 0.048 0.000 1.088 30 I CA 1.262 62.592 61.300 0.049 0.000 1.357 30 I CB -0.469 37.550 38.000 0.032 0.000 1.051 30 I HN 0.145 nan 8.210 nan 0.000 0.409 31 R N -0.156 120.375 120.500 0.051 0.000 2.081 31 R HA -0.227 4.112 4.340 -0.001 0.000 0.235 31 R C 2.321 178.661 176.300 0.065 0.000 1.131 31 R CA 1.773 57.899 56.100 0.044 0.000 0.960 31 R CB -0.951 29.374 30.300 0.042 0.000 0.856 31 R HN 0.481 nan 8.270 nan 0.000 0.436 32 H N 1.235 120.308 119.070 0.005 0.000 2.353 32 H HA -0.011 4.545 4.556 -0.001 0.000 0.300 32 H C 1.848 177.183 175.328 0.013 0.000 1.090 32 H CA 1.751 57.805 56.048 0.010 0.000 1.327 32 H CB -0.046 29.724 29.762 0.013 0.000 1.383 32 H HN 0.132 nan 8.280 nan 0.000 0.508 33 N N 0.061 118.768 118.700 0.012 0.000 2.084 33 N HA -0.130 4.610 4.740 -0.001 0.000 0.190 33 N C 2.087 177.551 175.510 -0.077 0.000 1.030 33 N CA 1.701 54.726 53.050 -0.042 0.000 0.849 33 N CB -0.032 38.480 38.487 0.042 0.000 1.012 33 N HN 0.414 nan 8.380 nan 0.000 0.423 34 I N 1.349 121.890 120.570 -0.049 0.000 2.163 34 I HA -0.226 3.943 4.170 -0.001 0.000 0.240 34 I C 1.546 177.622 176.117 -0.069 0.000 1.081 34 I CA 1.193 62.459 61.300 -0.057 0.000 1.353 34 I CB -0.246 37.731 38.000 -0.038 0.000 1.054 34 I HN -0.028 nan 8.210 nan 0.000 0.407 35 D N 0.636 120.997 120.400 -0.064 0.000 2.137 35 D HA -0.087 4.553 4.640 -0.001 0.000 0.202 35 D C 2.157 178.402 176.300 -0.092 0.000 0.970 35 D CA 1.060 55.024 54.000 -0.060 0.000 0.837 35 D CB -0.044 40.739 40.800 -0.029 0.000 0.981 35 D HN 0.256 nan 8.370 nan 0.000 0.475 36 K N -0.184 120.110 120.400 -0.176 0.000 2.240 36 K HA 0.203 4.523 4.320 -0.001 0.000 0.202 36 K C 1.916 178.379 176.600 -0.228 0.000 1.053 36 K CA 0.238 56.395 56.287 -0.218 0.000 0.973 36 K CB -0.067 32.220 32.500 -0.356 0.000 0.924 36 K HN 0.099 nan 8.250 nan 0.000 0.477 37 M N 1.276 120.693 119.600 -0.305 0.000 2.492 37 M HA 0.030 4.510 4.480 -0.001 0.000 0.262 37 M C -0.200 176.032 176.300 -0.113 0.000 1.090 37 M CA 0.708 55.900 55.300 -0.179 0.000 1.110 37 M CB -0.619 31.904 32.600 -0.128 0.000 1.407 37 M HN -0.022 nan 8.290 nan 0.000 0.470 38 K N 0.447 120.782 120.400 -0.109 0.000 3.096 38 K HA -0.104 4.215 4.320 -0.001 0.000 0.266 38 K C -0.190 176.355 176.600 -0.091 0.000 1.043 38 K CA 0.388 56.624 56.287 -0.086 0.000 0.758 38 K CB -2.951 29.509 32.500 -0.068 0.000 1.260 38 K HN 0.479 nan 8.250 nan 0.000 0.481 39 V N -2.388 117.467 119.914 -0.099 0.000 3.051 39 V HA 0.162 4.282 4.120 -0.001 0.000 0.306 39 V C 1.578 177.557 176.094 -0.192 0.000 1.083 39 V CA -0.132 62.092 62.300 -0.126 0.000 1.104 39 V CB 1.027 32.796 31.823 -0.090 0.000 1.027 39 V HN 0.161 nan 8.190 nan 0.000 0.483 40 D N 2.283 122.513 120.400 -0.284 0.000 2.183 40 D HA 0.199 4.839 4.640 -0.001 0.000 0.203 40 D C 0.781 176.700 176.300 -0.634 0.000 0.969 40 D CA 1.875 55.652 54.000 -0.371 0.000 0.842 40 D CB 0.484 41.102 40.800 -0.304 0.000 0.957 40 D HN 0.930 nan 8.370 nan 0.000 0.484 41 G N -0.650 107.549 108.800 -1.001 0.000 2.663 41 G HA2 0.577 4.537 3.960 -0.001 0.000 0.299 41 G HA3 0.577 4.537 3.960 -0.001 0.000 0.299 41 G C -1.769 172.965 174.900 -0.275 0.000 1.372 41 G CA -0.708 43.904 45.100 -0.813 0.000 0.781 41 G HN 0.013 nan 8.290 nan 0.000 0.491 42 L N -0.021 121.262 121.223 0.100 0.000 2.362 42 L HA 0.481 4.821 4.340 -0.001 0.000 0.271 42 L C -1.387 175.737 176.870 0.423 0.000 1.002 42 L CA -0.975 54.014 54.840 0.249 0.000 0.818 42 L CB 2.557 44.714 42.059 0.163 0.000 1.298 42 L HN 0.619 nan 8.230 nan 0.000 0.420 43 Y N 3.268 123.697 120.300 0.216 0.000 2.491 43 Y HA 0.526 5.076 4.550 -0.001 0.000 0.334 43 Y C -0.640 175.320 175.900 0.101 0.000 0.969 43 Y CA -0.705 57.460 58.100 0.108 0.000 1.241 43 Y CB 0.974 39.415 38.460 -0.033 0.000 1.105 43 Y HN 0.244 nan 8.280 nan 0.000 0.503 44 V N 5.436 125.355 119.914 0.009 0.000 2.481 44 V HA 0.528 4.648 4.120 -0.001 0.000 0.286 44 V C 0.894 176.934 176.094 -0.090 0.000 1.042 44 V CA 0.035 62.358 62.300 0.038 0.000 0.928 44 V CB 0.958 32.933 31.823 0.253 0.000 0.986 44 V HN 1.033 nan 8.190 nan 0.000 0.462 45 G N 3.142 111.827 108.800 -0.191 0.000 2.136 45 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.242 45 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.242 45 G C 0.478 175.294 174.900 -0.140 0.000 0.989 45 G CA 0.055 44.992 45.100 -0.272 0.000 0.682 45 G HN 1.324 nan 8.290 nan 0.000 0.522 46 G N -0.631 108.169 108.800 -0.001 0.000 2.525 46 G HA2 0.550 4.510 3.960 -0.001 0.000 0.287 46 G HA3 0.550 4.510 3.960 -0.001 0.000 0.287 46 G C 1.287 176.370 174.900 0.304 0.000 1.350 46 G CA 0.902 46.161 45.100 0.265 0.000 1.039 46 G HN 0.596 nan 8.290 nan 0.000 0.513 47 S N -0.752 115.269 115.700 0.535 0.000 2.365 47 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 47 S C 2.563 177.404 174.600 0.402 0.000 1.039 47 S CA 2.045 60.545 58.200 0.501 0.000 1.033 47 S CB -0.534 62.930 63.200 0.440 0.000 0.887 47 S HN 0.631 nan 8.310 nan 0.000 0.447 48 T N 1.280 116.040 114.554 0.343 0.000 2.849 48 T HA -0.052 4.297 4.350 -0.001 0.000 0.270 48 T C 1.781 176.686 174.700 0.343 0.000 1.066 48 T CA 1.213 63.514 62.100 0.335 0.000 1.130 48 T CB -0.535 68.407 68.868 0.124 0.000 0.864 48 T HN 0.556 nan 8.240 nan 0.000 0.481 49 G N 0.378 109.314 108.800 0.227 0.000 2.848 49 G HA2 0.074 4.033 3.960 -0.001 0.000 0.208 49 G HA3 0.074 4.033 3.960 -0.001 0.000 0.208 49 G C 0.311 175.333 174.900 0.203 0.000 1.152 49 G CA 0.048 45.242 45.100 0.158 0.000 0.789 49 G HN 0.600 nan 8.290 nan 0.000 0.531 50 E N -0.851 119.479 120.200 0.216 0.000 3.070 50 E HA -0.259 4.090 4.350 -0.001 0.000 0.285 50 E C 1.408 178.036 176.600 0.046 0.000 0.972 50 E CA 0.463 56.934 56.400 0.118 0.000 0.915 50 E CB -1.423 28.378 29.700 0.168 0.000 1.466 50 E HN 0.607 nan 8.360 nan 0.000 0.432 51 N N 0.254 118.931 118.700 -0.039 0.000 2.104 51 N HA -0.172 4.568 4.740 -0.001 0.000 0.190 51 N C 1.285 176.599 175.510 -0.326 0.000 1.024 51 N CA 1.563 54.454 53.050 -0.266 0.000 0.853 51 N CB -0.152 38.007 38.487 -0.548 0.000 1.008 51 N HN 0.223 nan 8.380 nan 0.000 0.424 52 F N 0.522 120.503 119.950 0.051 0.000 2.771 52 F HA 0.148 4.674 4.527 -0.000 0.000 0.299 52 F C 1.884 177.693 175.800 0.015 0.000 1.177 52 F CA 0.416 58.454 58.000 0.064 0.000 1.450 52 F CB -0.076 38.983 39.000 0.098 0.000 1.114 52 F HN 0.028 nan 8.300 nan 0.000 0.587 53 M N -0.352 119.284 119.600 0.060 0.000 2.383 53 M HA 0.213 4.693 4.480 -0.001 0.000 0.247 53 M C -0.059 176.207 176.300 -0.056 0.000 1.117 53 M CA 0.293 55.584 55.300 -0.016 0.000 0.995 53 M CB 0.430 32.973 32.600 -0.094 0.000 1.480 53 M HN -0.062 nan 8.290 nan 0.000 0.485 54 L N -0.505 120.692 121.223 -0.044 0.000 2.313 54 L HA 0.508 4.848 4.340 -0.001 0.000 0.268 54 L C 0.666 177.514 176.870 -0.038 0.000 1.010 54 L CA -0.859 53.951 54.840 -0.050 0.000 0.814 54 L CB 1.856 43.890 42.059 -0.043 0.000 1.304 54 L HN 0.112 nan 8.230 nan 0.000 0.441 55 S N -0.973 114.706 115.700 -0.036 0.000 2.624 55 S HA 0.108 4.578 4.470 -0.001 0.000 0.263 55 S C 0.968 175.542 174.600 -0.043 0.000 1.287 55 S CA -0.312 57.868 58.200 -0.033 0.000 0.990 55 S CB 1.216 64.397 63.200 -0.032 0.000 0.950 55 S HN 0.642 nan 8.310 nan 0.000 0.561 56 T N 1.288 115.818 114.554 -0.039 0.000 2.720 56 T HA -0.103 4.247 4.350 -0.001 0.000 0.268 56 T C 1.693 176.352 174.700 -0.069 0.000 1.037 56 T CA 1.611 63.683 62.100 -0.046 0.000 1.144 56 T CB -0.439 68.404 68.868 -0.041 0.000 0.864 56 T HN 0.616 nan 8.240 nan 0.000 0.444 57 E N 1.256 121.414 120.200 -0.070 0.000 2.051 57 E HA -0.119 4.231 4.350 -0.001 0.000 0.192 57 E C 2.299 178.858 176.600 -0.069 0.000 0.991 57 E CA 1.155 57.505 56.400 -0.083 0.000 0.799 57 E CB -0.260 29.403 29.700 -0.062 0.000 0.748 57 E HN 0.638 nan 8.360 nan 0.000 0.449 58 E N 0.729 120.900 120.200 -0.047 0.000 2.118 58 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 58 E C 2.097 178.649 176.600 -0.081 0.000 0.992 58 E CA 1.033 57.413 56.400 -0.033 0.000 0.804 58 E CB -0.057 29.646 29.700 0.006 0.000 0.741 58 E HN 0.163 nan 8.360 nan 0.000 0.458 59 K N 0.942 121.273 120.400 -0.116 0.000 2.057 59 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 59 K C 2.080 178.570 176.600 -0.183 0.000 1.049 59 K CA 1.182 57.332 56.287 -0.229 0.000 0.931 59 K CB -0.045 32.359 32.500 -0.160 0.000 0.714 59 K HN -0.005 nan 8.250 nan 0.000 0.440 60 K N 0.744 121.127 120.400 -0.030 0.000 2.057 60 K HA -0.124 4.196 4.320 -0.001 0.000 0.207 60 K C 2.082 178.773 176.600 0.151 0.000 1.049 60 K CA 1.048 57.367 56.287 0.053 0.000 0.931 60 K CB 0.044 32.284 32.500 -0.434 0.000 0.714 60 K HN 0.094 nan 8.250 nan 0.000 0.440 61 E N 0.894 121.107 120.200 0.023 0.000 2.085 61 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 61 E C 2.052 178.682 176.600 0.051 0.000 0.994 61 E CA 1.195 57.627 56.400 0.053 0.000 0.801 61 E CB -0.177 29.529 29.700 0.010 0.000 0.743 61 E HN 0.333 nan 8.360 nan 0.000 0.453 62 I N 0.201 120.737 120.570 -0.056 0.000 2.226 62 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 62 I C 2.115 178.226 176.117 -0.009 0.000 1.100 62 I CA 0.882 62.114 61.300 -0.115 0.000 1.374 62 I CB -0.265 37.573 38.000 -0.269 0.000 1.057 62 I HN -0.014 nan 8.210 nan 0.000 0.413 63 F N 0.720 120.740 119.950 0.117 0.000 2.171 63 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 63 F C 2.630 178.597 175.800 0.278 0.000 1.090 63 F CA 1.268 59.381 58.000 0.188 0.000 1.293 63 F CB -0.828 38.212 39.000 0.067 0.000 1.013 63 F HN -0.016 nan 8.300 nan 0.000 0.486 64 R N 0.907 121.655 120.500 0.413 0.000 2.070 64 R HA -0.158 4.182 4.340 -0.001 0.000 0.233 64 R C 2.238 178.638 176.300 0.168 0.000 1.137 64 R CA 1.959 58.221 56.100 0.270 0.000 0.945 64 R CB -0.622 29.829 30.300 0.251 0.000 0.845 64 R HN 0.259 nan 8.270 nan 0.000 0.430 65 I N 1.018 121.669 120.570 0.136 0.000 2.142 65 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 65 I C 2.694 178.859 176.117 0.080 0.000 1.078 65 I CA 1.390 62.737 61.300 0.078 0.000 1.343 65 I CB -0.448 37.576 38.000 0.040 0.000 1.046 65 I HN 0.355 nan 8.210 nan 0.000 0.405 66 A N 0.794 123.689 122.820 0.125 0.000 1.908 66 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 66 A C 2.272 179.894 177.584 0.063 0.000 1.181 66 A CA 2.241 54.352 52.037 0.122 0.000 0.627 66 A CB -0.499 18.628 19.000 0.213 0.000 0.818 66 A HN 0.316 nan 8.150 nan 0.000 0.445 67 K N 0.310 120.747 120.400 0.061 0.000 2.148 67 K HA -0.145 4.174 4.320 -0.001 0.000 0.204 67 K C 1.527 178.087 176.600 -0.067 0.000 1.050 67 K CA 1.873 58.086 56.287 -0.123 0.000 0.942 67 K CB -0.420 31.957 32.500 -0.205 0.000 0.724 67 K HN 0.457 nan 8.250 nan 0.000 0.446 68 D N -0.303 120.093 120.400 -0.007 0.000 2.144 68 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 68 D C 1.732 178.024 176.300 -0.012 0.000 0.978 68 D CA 1.036 55.032 54.000 -0.007 0.000 0.833 68 D CB 0.048 40.858 40.800 0.016 0.000 0.961 68 D HN 0.331 nan 8.370 nan 0.000 0.470 69 E N -0.385 119.813 120.200 -0.004 0.000 2.086 69 E HA 0.121 4.470 4.350 -0.001 0.000 0.190 69 E C 1.770 178.359 176.600 -0.018 0.000 0.975 69 E CA 1.125 57.522 56.400 -0.005 0.000 0.813 69 E CB -0.325 29.379 29.700 0.006 0.000 0.768 69 E HN 0.254 nan 8.360 nan 0.000 0.457 70 A N 0.297 123.099 122.820 -0.030 0.000 1.970 70 A HA 0.021 4.340 4.320 -0.001 0.000 0.216 70 A C 0.988 178.536 177.584 -0.060 0.000 1.170 70 A CA 1.205 53.215 52.037 -0.044 0.000 0.645 70 A CB -0.220 18.748 19.000 -0.055 0.000 0.816 70 A HN 0.246 nan 8.150 nan 0.000 0.447 71 K N -1.742 118.614 120.400 -0.073 0.000 1.779 71 K HA -0.208 4.111 4.320 -0.001 0.000 0.128 71 K C -0.545 176.003 176.600 -0.086 0.000 1.288 71 K CA 1.757 57.999 56.287 -0.074 0.000 0.398 71 K CB -1.242 31.229 32.500 -0.049 0.000 0.609 71 K HN 0.428 nan 8.250 nan 0.000 0.874 72 D N 1.226 121.587 120.400 -0.065 0.000 2.559 72 D HA 0.082 4.722 4.640 -0.001 0.000 0.234 72 D C 0.822 177.093 176.300 -0.048 0.000 1.226 72 D CA 0.187 54.151 54.000 -0.060 0.000 0.830 72 D CB 0.507 41.279 40.800 -0.047 0.000 1.028 72 D HN 0.303 nan 8.370 nan 0.000 0.492 73 Q N 0.166 119.936 119.800 -0.050 0.000 2.230 73 Q HA 0.041 4.381 4.340 -0.001 0.000 0.202 73 Q C 1.073 177.041 176.000 -0.054 0.000 0.963 73 Q CA 0.892 56.668 55.803 -0.046 0.000 0.866 73 Q CB 0.434 29.146 28.738 -0.042 0.000 0.931 73 Q HN 0.471 nan 8.270 nan 0.000 0.452 74 I N -5.559 114.973 120.570 -0.064 0.000 3.181 74 I HA 0.664 4.834 4.170 -0.001 0.000 0.311 74 I C -1.240 174.839 176.117 -0.064 0.000 1.287 74 I CA -1.696 59.554 61.300 -0.083 0.000 0.958 74 I CB 1.428 39.359 38.000 -0.114 0.000 1.294 74 I HN -0.286 nan 8.210 nan 0.000 0.467 75 A N 2.912 125.695 122.820 -0.061 0.000 2.407 75 A HA 0.764 5.084 4.320 -0.001 0.000 0.248 75 A C -0.597 177.056 177.584 0.114 0.000 1.082 75 A CA -0.164 51.909 52.037 0.060 0.000 0.785 75 A CB 0.257 19.384 19.000 0.211 0.000 1.020 75 A HN 0.635 nan 8.150 nan 0.000 0.489 76 L N 2.478 123.784 121.223 0.137 0.000 2.376 76 L HA 0.477 4.816 4.340 -0.001 0.000 0.275 76 L C -0.814 176.241 176.870 0.307 0.000 0.987 76 L CA -0.047 54.901 54.840 0.180 0.000 0.828 76 L CB 1.576 43.567 42.059 -0.113 0.000 1.249 76 L HN 0.579 nan 8.230 nan 0.000 0.409 77 I N 2.640 123.397 120.570 0.312 0.000 2.412 77 I HA 0.606 4.776 4.170 -0.001 0.000 0.296 77 I C 0.179 176.291 176.117 -0.008 0.000 0.987 77 I CA -0.457 60.914 61.300 0.119 0.000 1.180 77 I CB 2.021 40.018 38.000 -0.006 0.000 1.340 77 I HN 0.648 nan 8.210 nan 0.000 0.455 78 A N 6.051 128.758 122.820 -0.189 0.000 2.267 78 A HA 0.373 4.693 4.320 -0.001 0.000 0.315 78 A C -0.447 176.954 177.584 -0.304 0.000 1.297 78 A CA -0.529 51.258 52.037 -0.415 0.000 0.865 78 A CB 0.911 19.213 19.000 -1.163 0.000 1.165 78 A HN 0.630 nan 8.150 nan 0.000 0.513 79 Q N 2.372 122.029 119.800 -0.238 0.000 2.323 79 Q HA 0.296 4.635 4.340 -0.001 0.000 0.257 79 Q C 0.331 176.391 176.000 0.099 0.000 1.022 79 Q CA 0.284 56.013 55.803 -0.123 0.000 0.919 79 Q CB 1.084 29.718 28.738 -0.174 0.000 1.220 79 Q HN 1.050 nan 8.270 nan 0.000 0.427 80 V N 1.747 121.714 119.914 0.088 0.000 3.346 80 V HA 0.487 4.607 4.120 -0.001 0.000 0.309 80 V C 0.780 176.949 176.094 0.125 0.000 1.457 80 V CA 0.116 62.469 62.300 0.089 0.000 1.069 80 V CB 0.275 32.070 31.823 -0.045 0.000 0.944 80 V HN 0.546 nan 8.190 nan 0.000 0.449 81 G N 0.537 109.484 108.800 0.244 0.000 2.554 81 G HA2 0.436 4.396 3.960 -0.001 0.000 0.238 81 G HA3 0.436 4.396 3.960 -0.001 0.000 0.238 81 G C -0.263 174.911 174.900 0.456 0.000 1.259 81 G CA 0.861 46.179 45.100 0.364 0.000 0.843 81 G HN 0.951 nan 8.290 nan 0.000 0.582 82 S N -0.692 115.242 115.700 0.390 0.000 2.595 82 S HA 0.219 4.688 4.470 -0.001 0.000 0.270 82 S C 0.650 175.243 174.600 -0.012 0.000 1.145 82 S CA -0.182 58.177 58.200 0.264 0.000 0.825 82 S CB 1.131 64.428 63.200 0.162 0.000 1.107 82 S HN 0.576 nan 8.310 nan 0.000 0.461 83 V N 2.166 121.923 119.914 -0.262 0.000 2.871 83 V HA 0.118 4.237 4.120 -0.001 0.000 0.256 83 V C 1.094 177.158 176.094 -0.051 0.000 1.082 83 V CA 1.159 63.286 62.300 -0.288 0.000 1.105 83 V CB -0.747 30.863 31.823 -0.354 0.000 0.713 83 V HN 0.732 nan 8.190 nan 0.000 0.473 84 N N 1.364 120.054 118.700 -0.016 0.000 2.439 84 N HA 0.075 4.814 4.740 -0.001 0.000 0.243 84 N C 0.620 176.137 175.510 0.011 0.000 1.088 84 N CA -0.176 52.880 53.050 0.009 0.000 0.940 84 N CB 1.248 39.738 38.487 0.006 0.000 1.180 84 N HN 0.136 nan 8.380 nan 0.000 0.505 85 L N 5.173 126.397 121.223 0.003 0.000 2.083 85 L HA -0.050 4.290 4.340 -0.001 0.000 0.209 85 L C 1.768 178.593 176.870 -0.075 0.000 1.083 85 L CA 1.798 56.607 54.840 -0.052 0.000 0.752 85 L CB -0.224 41.806 42.059 -0.049 0.000 0.899 85 L HN 0.510 nan 8.230 nan 0.000 0.433 86 K N -0.618 119.757 120.400 -0.041 0.000 2.097 86 K HA -0.217 4.103 4.320 -0.001 0.000 0.205 86 K C 1.998 178.574 176.600 -0.040 0.000 1.050 86 K CA 1.518 57.781 56.287 -0.041 0.000 0.938 86 K CB -0.211 32.273 32.500 -0.025 0.000 0.718 86 K HN 0.505 nan 8.250 nan 0.000 0.442 87 E N 1.153 121.337 120.200 -0.026 0.000 2.072 87 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 87 E C 1.984 178.569 176.600 -0.024 0.000 0.985 87 E CA 0.933 57.323 56.400 -0.016 0.000 0.801 87 E CB -0.008 29.693 29.700 0.003 0.000 0.750 87 E HN 0.286 nan 8.360 nan 0.000 0.452 88 A N 0.624 123.417 122.820 -0.045 0.000 1.933 88 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 88 A C 2.377 179.891 177.584 -0.117 0.000 1.175 88 A CA 1.261 53.248 52.037 -0.082 0.000 0.628 88 A CB -0.537 18.368 19.000 -0.158 0.000 0.814 88 A HN 0.224 nan 8.150 nan 0.000 0.444 89 V N 0.146 119.985 119.914 -0.124 0.000 2.307 89 V HA -0.267 3.853 4.120 -0.001 0.000 0.245 89 V C 2.565 178.620 176.094 -0.065 0.000 1.045 89 V CA 2.295 64.530 62.300 -0.108 0.000 1.024 89 V CB -0.657 31.105 31.823 -0.101 0.000 0.651 89 V HN 0.818 nan 8.190 nan 0.000 0.449 90 E N 0.184 120.357 120.200 -0.044 0.000 2.058 90 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 90 E C 2.226 178.826 176.600 0.000 0.000 0.997 90 E CA 1.665 58.053 56.400 -0.020 0.000 0.801 90 E CB -0.186 29.500 29.700 -0.022 0.000 0.746 90 E HN 0.574 nan 8.360 nan 0.000 0.450 91 L N 0.341 121.563 121.223 -0.001 0.000 2.083 91 L HA -0.077 4.262 4.340 -0.001 0.000 0.209 91 L C 2.703 179.525 176.870 -0.079 0.000 1.083 91 L CA 1.158 56.013 54.840 0.025 0.000 0.752 91 L CB -0.649 41.460 42.059 0.084 0.000 0.899 91 L HN 0.314 nan 8.230 nan 0.000 0.433 92 G N 0.039 108.776 108.800 -0.104 0.000 2.440 92 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.218 92 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.218 92 G C 1.693 176.520 174.900 -0.122 0.000 1.154 92 G CA 0.794 45.804 45.100 -0.150 0.000 0.767 92 G HN 0.255 nan 8.290 nan 0.000 0.552 93 K N -0.853 119.511 120.400 -0.061 0.000 2.057 93 K HA -0.063 4.257 4.320 -0.001 0.000 0.207 93 K C 2.153 178.754 176.600 0.002 0.000 1.049 93 K CA 1.175 57.445 56.287 -0.028 0.000 0.931 93 K CB -0.398 32.099 32.500 -0.004 0.000 0.714 93 K HN 0.399 nan 8.250 nan 0.000 0.440 94 Y N 0.752 120.991 120.300 -0.101 0.000 2.200 94 Y HA -0.178 4.372 4.550 -0.001 0.000 0.290 94 Y C 2.021 177.848 175.900 -0.122 0.000 1.137 94 Y CA 1.409 59.462 58.100 -0.077 0.000 1.163 94 Y CB -0.359 38.079 38.460 -0.036 0.000 0.988 94 Y HN 0.049 nan 8.280 nan 0.000 0.518 95 A N -0.947 121.696 122.820 -0.295 0.000 1.969 95 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 95 A C 2.202 179.667 177.584 -0.199 0.000 1.169 95 A CA 2.071 53.810 52.037 -0.497 0.000 0.635 95 A CB -1.220 17.132 19.000 -1.081 0.000 0.810 95 A HN 0.495 nan 8.150 nan 0.000 0.445 96 T N 0.007 114.464 114.554 -0.162 0.000 2.777 96 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 96 T C 1.721 176.373 174.700 -0.080 0.000 1.040 96 T CA 1.653 63.702 62.100 -0.086 0.000 1.141 96 T CB -0.252 68.572 68.868 -0.073 0.000 0.868 96 T HN 0.663 nan 8.240 nan 0.000 0.444 97 E N 0.702 120.837 120.200 -0.108 0.000 2.160 97 E HA -0.058 4.292 4.350 -0.001 0.000 0.195 97 E C 1.931 178.445 176.600 -0.143 0.000 0.991 97 E CA 0.814 57.147 56.400 -0.112 0.000 0.810 97 E CB -0.232 29.401 29.700 -0.111 0.000 0.742 97 E HN 0.429 nan 8.360 nan 0.000 0.466 98 L N -1.093 120.014 121.223 -0.194 0.000 2.492 98 L HA 0.098 4.438 4.340 -0.001 0.000 0.223 98 L C 1.435 178.242 176.870 -0.105 0.000 1.132 98 L CA 0.530 55.274 54.840 -0.160 0.000 0.850 98 L CB 0.124 42.101 42.059 -0.136 0.000 0.966 98 L HN 0.357 nan 8.230 nan 0.000 0.454 99 G N -1.711 107.049 108.800 -0.067 0.000 2.148 99 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.203 99 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.203 99 G C -0.011 174.835 174.900 -0.090 0.000 0.993 99 G CA -0.679 44.372 45.100 -0.081 0.000 0.661 99 G HN 0.139 nan 8.290 nan 0.000 0.518 100 Y N 1.708 121.933 120.300 -0.125 0.000 2.805 100 Y HA 0.101 4.651 4.550 -0.000 0.000 0.337 100 Y C 1.860 177.720 175.900 -0.066 0.000 1.252 100 Y CA 0.992 59.031 58.100 -0.102 0.000 1.515 100 Y CB 0.528 38.881 38.460 -0.178 0.000 1.305 100 Y HN 0.179 nan 8.280 nan 0.000 0.600 101 D N 0.905 121.350 120.400 0.075 0.000 2.178 101 D HA -0.101 4.539 4.640 -0.001 0.000 0.202 101 D C 0.190 176.526 176.300 0.060 0.000 0.974 101 D CA 1.175 55.210 54.000 0.060 0.000 0.841 101 D CB 0.207 41.056 40.800 0.081 0.000 0.953 101 D HN 0.347 nan 8.370 nan 0.000 0.478 102 C N 0.004 119.342 119.300 0.064 0.000 3.239 102 C HA 0.515 4.975 4.460 -0.001 0.000 0.317 102 C C -1.347 173.632 174.990 -0.018 0.000 1.310 102 C CA -0.888 58.144 59.018 0.022 0.000 1.371 102 C CB 0.788 28.532 27.740 0.008 0.000 1.714 102 C HN 0.054 nan 8.230 nan 0.000 0.473 103 L N 2.485 123.686 121.223 -0.036 0.000 2.334 103 L HA 0.753 5.093 4.340 -0.001 0.000 0.270 103 L C 0.145 177.005 176.870 -0.016 0.000 1.018 103 L CA -0.074 54.722 54.840 -0.072 0.000 0.811 103 L CB 1.821 43.837 42.059 -0.071 0.000 1.271 103 L HN 0.665 nan 8.230 nan 0.000 0.443 104 S N 0.399 116.091 115.700 -0.012 0.000 2.570 104 S HA 0.890 5.359 4.470 -0.001 0.000 0.286 104 S C -1.335 173.418 174.600 0.255 0.000 1.099 104 S CA -0.438 57.839 58.200 0.127 0.000 0.913 104 S CB 1.944 65.200 63.200 0.092 0.000 1.085 104 S HN 0.701 nan 8.310 nan 0.000 0.480 105 A N 2.495 125.594 122.820 0.465 0.000 2.437 105 A HA 0.643 4.962 4.320 -0.001 0.000 0.293 105 A C -0.534 177.413 177.584 0.605 0.000 1.038 105 A CA -0.521 51.815 52.037 0.498 0.000 0.708 105 A CB 1.190 20.380 19.000 0.317 0.000 1.251 105 A HN 0.886 nan 8.150 nan 0.000 0.409 106 V N 2.898 123.100 119.914 0.480 0.000 2.872 106 V HA 0.369 4.489 4.120 -0.001 0.000 0.307 106 V C 1.097 177.273 176.094 0.136 0.000 1.072 106 V CA 0.864 63.251 62.300 0.145 0.000 1.148 106 V CB 1.115 32.888 31.823 -0.083 0.000 0.954 106 V HN 1.299 nan 8.190 nan 0.000 0.490 107 T N 6.750 121.333 114.554 0.048 0.000 2.934 107 T HA 0.190 4.540 4.350 -0.001 0.000 0.306 107 T C -2.306 172.246 174.700 -0.247 0.000 1.042 107 T CA -0.951 61.056 62.100 -0.155 0.000 1.145 107 T CB 0.549 69.411 68.868 -0.010 0.000 0.982 107 T HN 0.752 nan 8.240 nan 0.000 0.544 108 P HA 0.103 nan 4.420 nan 0.000 0.264 108 P C -0.559 176.743 177.300 0.004 0.000 1.183 108 P CA -0.054 62.682 63.100 -0.608 0.000 0.763 108 P CB 0.138 31.036 31.700 -1.336 0.000 0.807 109 F N 1.150 121.165 119.950 0.109 0.000 2.835 109 F HA 0.559 5.085 4.527 -0.001 0.000 0.373 109 F C 1.365 177.300 175.800 0.226 0.000 1.209 109 F CA -1.288 56.788 58.000 0.128 0.000 1.082 109 F CB -0.082 38.873 39.000 -0.075 0.000 1.472 109 F HN 0.436 nan 8.300 nan 0.000 0.519 110 Y N -1.009 119.398 120.300 0.178 0.000 2.780 110 Y HA -0.380 4.170 4.550 -0.001 0.000 0.473 110 Y C -0.347 175.374 175.900 -0.299 0.000 1.162 110 Y CA 1.299 59.328 58.100 -0.119 0.000 2.738 110 Y CB -1.757 36.533 38.460 -0.283 0.000 1.121 110 Y HN 0.564 nan 8.280 nan 0.000 0.600 111 Y N 2.943 123.188 120.300 -0.091 0.000 2.379 111 Y HA 0.306 4.856 4.550 -0.001 0.000 0.337 111 Y C 0.624 176.176 175.900 -0.579 0.000 1.238 111 Y CA -0.081 57.743 58.100 -0.460 0.000 1.405 111 Y CB 0.324 38.242 38.460 -0.903 0.000 1.310 111 Y HN -0.030 nan 8.280 nan 0.000 0.569 112 K N 3.790 124.010 120.400 -0.299 0.000 2.142 112 K HA 0.161 4.481 4.320 -0.001 0.000 0.250 112 K C -1.086 175.376 176.600 -0.229 0.000 1.148 112 K CA -0.253 55.913 56.287 -0.201 0.000 1.040 112 K CB -1.106 31.321 32.500 -0.121 0.000 1.569 112 K HN 0.373 nan 8.250 nan 0.000 0.361 113 F N 0.820 120.780 119.950 0.017 0.000 2.563 113 F HA -0.059 4.468 4.527 -0.000 0.000 0.363 113 F C 1.759 177.551 175.800 -0.013 0.000 1.123 113 F CA 0.133 58.120 58.000 -0.020 0.000 1.307 113 F CB 0.151 39.110 39.000 -0.068 0.000 1.115 113 F HN 0.278 nan 8.300 nan 0.000 0.592 114 S N 3.127 118.930 115.700 0.172 0.000 2.617 114 S HA 0.081 4.550 4.470 -0.001 0.000 0.259 114 S C 0.852 175.530 174.600 0.129 0.000 1.301 114 S CA -0.550 57.724 58.200 0.122 0.000 0.984 114 S CB 0.231 63.481 63.200 0.084 0.000 0.954 114 S HN 0.620 nan 8.310 nan 0.000 0.572 115 F N 2.188 122.161 119.950 0.038 0.000 2.186 115 F HA 0.180 4.706 4.527 -0.001 0.000 0.299 115 F C -1.265 174.556 175.800 0.036 0.000 1.090 115 F CA 0.498 58.510 58.000 0.021 0.000 1.307 115 F CB -1.489 37.504 39.000 -0.011 0.000 1.019 115 F HN 0.424 nan 8.300 nan 0.000 0.489 116 P HA -0.175 nan 4.420 nan 0.000 0.216 116 P C 1.184 178.384 177.300 -0.166 0.000 1.150 116 P CA 1.953 64.933 63.100 -0.201 0.000 0.837 116 P CB -0.081 31.610 31.700 -0.016 0.000 0.786 117 E N -0.560 119.588 120.200 -0.088 0.000 2.051 117 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 117 E C 2.052 178.569 176.600 -0.138 0.000 0.991 117 E CA 0.914 57.292 56.400 -0.036 0.000 0.799 117 E CB -0.576 29.175 29.700 0.084 0.000 0.748 117 E HN 0.229 nan 8.360 nan 0.000 0.449 118 I N 1.199 121.626 120.570 -0.238 0.000 2.163 118 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 118 I C 2.591 178.615 176.117 -0.155 0.000 1.085 118 I CA 1.323 62.450 61.300 -0.287 0.000 1.347 118 I CB -0.274 37.603 38.000 -0.205 0.000 1.044 118 I HN 0.046 nan 8.210 nan 0.000 0.408 119 K N 0.405 120.583 120.400 -0.369 0.000 2.057 119 K HA -0.277 4.043 4.320 -0.001 0.000 0.207 119 K C 2.428 179.020 176.600 -0.013 0.000 1.049 119 K CA 1.535 57.709 56.287 -0.189 0.000 0.931 119 K CB -0.378 31.865 32.500 -0.428 0.000 0.714 119 K HN 0.375 nan 8.250 nan 0.000 0.440 120 H N -0.581 118.432 119.070 -0.095 0.000 2.421 120 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 120 H C 1.881 177.203 175.328 -0.011 0.000 1.087 120 H CA 1.965 57.988 56.048 -0.042 0.000 1.330 120 H CB -0.114 29.613 29.762 -0.058 0.000 1.388 120 H HN 0.443 nan 8.280 nan 0.000 0.526 121 Y N 0.761 120.889 120.300 -0.287 0.000 2.145 121 Y HA -0.294 4.256 4.550 -0.001 0.000 0.286 121 Y C 1.933 177.621 175.900 -0.354 0.000 1.145 121 Y CA 1.924 59.794 58.100 -0.384 0.000 1.148 121 Y CB -0.940 37.241 38.460 -0.465 0.000 0.981 121 Y HN 0.078 nan 8.280 nan 0.000 0.507 122 Y N 0.972 121.270 120.300 -0.003 0.000 2.181 122 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 122 Y C 2.377 178.191 175.900 -0.144 0.000 1.146 122 Y CA 1.836 59.892 58.100 -0.074 0.000 1.164 122 Y CB -0.663 37.835 38.460 0.063 0.000 0.982 122 Y HN 0.204 nan 8.280 nan 0.000 0.515 123 D N -1.115 119.287 120.400 0.002 0.000 2.178 123 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 123 D C 2.045 178.254 176.300 -0.152 0.000 0.974 123 D CA 1.688 55.654 54.000 -0.057 0.000 0.841 123 D CB -0.412 40.360 40.800 -0.048 0.000 0.953 123 D HN 0.311 nan 8.370 nan 0.000 0.478 124 T N 1.033 115.404 114.554 -0.304 0.000 2.770 124 T HA -0.020 4.330 4.350 -0.001 0.000 0.263 124 T C 2.261 176.828 174.700 -0.222 0.000 1.039 124 T CA 0.454 62.373 62.100 -0.301 0.000 1.142 124 T CB -0.089 68.519 68.868 -0.434 0.000 0.868 124 T HN 0.150 nan 8.240 nan 0.000 0.435 125 I N 0.680 121.090 120.570 -0.267 0.000 2.226 125 I HA -0.136 4.034 4.170 -0.001 0.000 0.245 125 I C 2.219 178.265 176.117 -0.119 0.000 1.100 125 I CA 1.322 62.490 61.300 -0.220 0.000 1.374 125 I CB -0.457 37.374 38.000 -0.280 0.000 1.057 125 I HN 0.211 nan 8.210 nan 0.000 0.413 126 I N 0.825 121.348 120.570 -0.079 0.000 2.202 126 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 126 I C 2.798 178.891 176.117 -0.040 0.000 1.091 126 I CA 1.390 62.669 61.300 -0.034 0.000 1.368 126 I CB -0.475 37.528 38.000 0.005 0.000 1.058 126 I HN 0.162 nan 8.210 nan 0.000 0.410 127 A N 0.196 122.985 122.820 -0.051 0.000 1.930 127 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 127 A C 2.190 179.749 177.584 -0.042 0.000 1.175 127 A CA 1.319 53.332 52.037 -0.039 0.000 0.627 127 A CB -0.338 18.638 19.000 -0.039 0.000 0.815 127 A HN 0.334 nan 8.150 nan 0.000 0.443 128 E N -0.401 119.762 120.200 -0.061 0.000 2.208 128 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 128 E C 2.001 178.572 176.600 -0.048 0.000 0.988 128 E CA 1.659 58.026 56.400 -0.054 0.000 0.828 128 E CB -0.316 29.342 29.700 -0.070 0.000 0.763 128 E HN 0.838 nan 8.360 nan 0.000 0.478 129 T N -4.097 110.426 114.554 -0.053 0.000 3.000 129 T HA 0.303 4.653 4.350 -0.001 0.000 0.248 129 T C 1.621 176.301 174.700 -0.035 0.000 1.034 129 T CA 0.720 62.792 62.100 -0.048 0.000 1.060 129 T CB 0.632 69.463 68.868 -0.062 0.000 0.983 129 T HN 0.183 nan 8.240 nan 0.000 0.482 130 G N 1.093 109.876 108.800 -0.029 0.000 2.179 130 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 130 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 130 G C 0.225 175.116 174.900 -0.015 0.000 0.977 130 G CA 0.265 45.354 45.100 -0.018 0.000 0.641 130 G HN 0.767 nan 8.290 nan 0.000 0.533 131 S N 0.370 116.058 115.700 -0.020 0.000 2.687 131 S HA 0.611 5.080 4.470 -0.001 0.000 0.283 131 S C 0.445 175.046 174.600 0.002 0.000 1.170 131 S CA -0.774 57.418 58.200 -0.013 0.000 1.008 131 S CB 0.966 64.149 63.200 -0.028 0.000 1.026 131 S HN 0.393 nan 8.310 nan 0.000 0.541 132 N N 0.780 119.487 118.700 0.012 0.000 2.424 132 N HA 0.409 5.149 4.740 -0.001 0.000 0.257 132 N C -0.516 175.017 175.510 0.037 0.000 1.250 132 N CA -0.147 52.919 53.050 0.028 0.000 0.946 132 N CB 0.363 38.870 38.487 0.033 0.000 1.175 132 N HN 0.464 nan 8.380 nan 0.000 0.477 133 M N 1.146 120.783 119.600 0.062 0.000 2.457 133 M HA 0.525 5.005 4.480 -0.001 0.000 0.300 133 M C -1.709 174.656 176.300 0.110 0.000 1.141 133 M CA -0.319 55.034 55.300 0.089 0.000 0.901 133 M CB 1.279 33.952 32.600 0.121 0.000 1.687 133 M HN 0.395 nan 8.290 nan 0.000 0.449 134 I N 5.215 125.856 120.570 0.119 0.000 2.362 134 I HA 0.414 4.584 4.170 -0.001 0.000 0.289 134 I C -0.357 175.892 176.117 0.220 0.000 0.994 134 I CA -1.281 60.108 61.300 0.149 0.000 1.158 134 I CB 1.656 39.648 38.000 -0.014 0.000 1.315 134 I HN 0.652 nan 8.210 nan 0.000 0.451 135 V N 5.050 125.088 119.914 0.208 0.000 2.521 135 V HA 0.146 4.266 4.120 -0.001 0.000 0.286 135 V C -0.707 175.629 176.094 0.404 0.000 1.034 135 V CA -0.119 62.282 62.300 0.169 0.000 1.045 135 V CB 0.470 32.220 31.823 -0.123 0.000 0.974 135 V HN 0.610 nan 8.190 nan 0.000 0.480 136 Y N 4.845 125.342 120.300 0.328 0.000 2.417 136 Y HA 0.628 5.178 4.550 -0.000 0.000 0.336 136 Y C 0.164 176.202 175.900 0.229 0.000 0.961 136 Y CA -1.114 57.148 58.100 0.271 0.000 1.215 136 Y CB 1.015 39.664 38.460 0.315 0.000 1.120 136 Y HN 0.883 nan 8.280 nan 0.000 0.499 137 S N 7.344 123.323 115.700 0.465 0.000 2.442 137 S HA 0.650 5.120 4.470 -0.001 0.000 0.297 137 S C -0.652 174.008 174.600 0.099 0.000 1.131 137 S CA -0.606 57.714 58.200 0.201 0.000 1.092 137 S CB 0.050 63.386 63.200 0.226 0.000 0.998 137 S HN 0.739 nan 8.310 nan 0.000 0.478 138 I N 7.290 127.833 120.570 -0.045 0.000 2.834 138 I HA 0.353 4.523 4.170 -0.001 0.000 0.276 138 I C -2.386 173.698 176.117 -0.054 0.000 1.522 138 I CA -1.896 59.368 61.300 -0.060 0.000 0.858 138 I CB 1.616 39.550 38.000 -0.110 0.000 1.585 138 I HN 0.447 nan 8.210 nan 0.000 0.574 139 P HA -0.192 nan 4.420 nan 0.000 0.216 139 P C 1.400 178.739 177.300 0.065 0.000 1.150 139 P CA 1.272 64.388 63.100 0.027 0.000 0.843 139 P CB 0.032 31.762 31.700 0.050 0.000 0.787 140 F N 0.003 119.948 119.950 -0.008 0.000 2.161 140 F HA -0.147 4.379 4.527 -0.000 0.000 0.300 140 F C 1.807 177.580 175.800 -0.046 0.000 1.089 140 F CA 1.536 59.542 58.000 0.010 0.000 1.282 140 F CB -0.617 38.431 39.000 0.080 0.000 1.010 140 F HN -0.217 nan 8.300 nan 0.000 0.485 141 L N -0.935 120.172 121.223 -0.193 0.000 2.253 141 L HA -0.025 4.314 4.340 -0.001 0.000 0.205 141 L C 2.419 179.083 176.870 -0.344 0.000 1.078 141 L CA 1.325 55.950 54.840 -0.357 0.000 0.805 141 L CB -1.047 40.830 42.059 -0.303 0.000 0.963 141 L HN 0.212 nan 8.230 nan 0.000 0.459 142 T N -3.637 110.758 114.554 -0.265 0.000 3.009 142 T HA 0.115 4.465 4.350 -0.001 0.000 0.258 142 T C 1.585 176.221 174.700 -0.105 0.000 1.063 142 T CA 0.774 62.753 62.100 -0.202 0.000 1.139 142 T CB 0.267 69.046 68.868 -0.147 0.000 0.890 142 T HN 0.417 nan 8.240 nan 0.000 0.471 143 G N 0.664 109.409 108.800 -0.092 0.000 2.159 143 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.256 143 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.256 143 G C 0.053 174.943 174.900 -0.017 0.000 0.977 143 G CA 0.027 45.093 45.100 -0.056 0.000 0.652 143 G HN 0.755 nan 8.290 nan 0.000 0.531 144 V N 2.037 121.948 119.914 -0.006 0.000 2.364 144 V HA 0.438 4.558 4.120 -0.001 0.000 0.272 144 V C -0.171 175.938 176.094 0.025 0.000 1.036 144 V CA -0.969 61.343 62.300 0.021 0.000 0.880 144 V CB 1.397 33.241 31.823 0.035 0.000 0.991 144 V HN 0.341 nan 8.190 nan 0.000 0.460 145 N N 6.021 124.740 118.700 0.031 0.000 2.417 145 N HA 0.582 5.322 4.740 -0.001 0.000 0.274 145 N C -0.775 174.751 175.510 0.028 0.000 0.987 145 N CA -0.383 52.691 53.050 0.038 0.000 0.912 145 N CB 2.262 40.776 38.487 0.045 0.000 1.177 145 N HN 0.525 nan 8.380 nan 0.000 0.490 146 M N 0.743 120.359 119.600 0.027 0.000 2.537 146 M HA 0.507 4.987 4.480 -0.001 0.000 0.324 146 M C 0.782 177.111 176.300 0.049 0.000 1.187 146 M CA -0.732 54.526 55.300 -0.070 0.000 0.993 146 M CB 2.139 34.548 32.600 -0.317 0.000 1.666 146 M HN 0.486 nan 8.290 nan 0.000 0.461 147 G N 0.676 109.464 108.800 -0.019 0.000 2.932 147 G HA2 0.484 4.444 3.960 -0.001 0.000 0.283 147 G HA3 0.484 4.444 3.960 -0.001 0.000 0.283 147 G C 0.628 175.631 174.900 0.170 0.000 1.336 147 G CA -0.661 44.492 45.100 0.089 0.000 1.056 147 G HN 0.619 nan 8.290 nan 0.000 0.522 148 I N 0.003 120.654 120.570 0.136 0.000 2.163 148 I HA -0.150 4.019 4.170 -0.001 0.000 0.243 148 I C 2.503 178.696 176.117 0.126 0.000 1.085 148 I CA 1.612 63.016 61.300 0.173 0.000 1.347 148 I CB -0.629 37.415 38.000 0.073 0.000 1.044 148 I HN 0.781 nan 8.210 nan 0.000 0.408 149 E N 0.470 120.672 120.200 0.005 0.000 2.118 149 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 149 E C 2.113 178.578 176.600 -0.225 0.000 0.992 149 E CA 1.218 57.579 56.400 -0.066 0.000 0.804 149 E CB 0.134 29.777 29.700 -0.096 0.000 0.741 149 E HN 0.585 nan 8.360 nan 0.000 0.458 150 Q N -0.806 118.753 119.800 -0.402 0.000 2.137 150 Q HA -0.107 4.233 4.340 -0.001 0.000 0.198 150 Q C 2.043 177.711 176.000 -0.553 0.000 0.960 150 Q CA 0.846 56.145 55.803 -0.840 0.000 0.847 150 Q CB -0.136 27.948 28.738 -1.090 0.000 0.915 150 Q HN 0.296 nan 8.270 nan 0.000 0.448 151 F N 1.110 120.820 119.950 -0.399 0.000 2.134 151 F HA -0.102 4.424 4.527 -0.000 0.000 0.299 151 F C 2.399 177.607 175.800 -0.987 0.000 1.097 151 F CA 1.492 59.071 58.000 -0.702 0.000 1.264 151 F CB -0.721 37.849 39.000 -0.717 0.000 1.001 151 F HN 0.145 nan 8.300 nan 0.000 0.479 152 G N -0.665 107.861 108.800 -0.456 0.000 2.422 152 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.218 152 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.218 152 G C 1.648 176.446 174.900 -0.171 0.000 1.146 152 G CA 0.655 45.527 45.100 -0.380 0.000 0.769 152 G HN 0.208 nan 8.290 nan 0.000 0.547 153 E N 0.454 120.599 120.200 -0.093 0.000 2.072 153 E HA -0.013 4.337 4.350 -0.001 0.000 0.191 153 E C 2.710 179.367 176.600 0.094 0.000 0.985 153 E CA 0.403 56.850 56.400 0.077 0.000 0.801 153 E CB -0.330 29.529 29.700 0.265 0.000 0.750 153 E HN 0.444 nan 8.360 nan 0.000 0.452 154 L N 0.004 121.238 121.223 0.019 0.000 2.093 154 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 154 L C 2.169 179.114 176.870 0.126 0.000 1.085 154 L CA 0.895 55.751 54.840 0.028 0.000 0.755 154 L CB -0.465 41.534 42.059 -0.099 0.000 0.904 154 L HN 0.126 nan 8.230 nan 0.000 0.435 155 Y N 0.414 120.642 120.300 -0.121 0.000 2.632 155 Y HA -0.082 4.467 4.550 -0.000 0.000 0.301 155 Y C 2.193 178.077 175.900 -0.027 0.000 1.172 155 Y CA 0.006 58.011 58.100 -0.158 0.000 1.328 155 Y CB -0.947 37.136 38.460 -0.628 0.000 1.016 155 Y HN 0.176 nan 8.280 nan 0.000 0.529 156 K N 0.016 120.498 120.400 0.137 0.000 2.211 156 K HA -0.109 4.211 4.320 -0.001 0.000 0.203 156 K C 0.861 177.533 176.600 0.120 0.000 1.050 156 K CA 0.418 56.778 56.287 0.121 0.000 0.945 156 K CB -0.004 32.554 32.500 0.098 0.000 0.732 156 K HN 0.037 nan 8.250 nan 0.000 0.451 157 N N 1.448 120.224 118.700 0.127 0.000 2.442 157 N HA 0.017 4.757 4.740 -0.001 0.000 0.265 157 N C -1.962 173.622 175.510 0.122 0.000 1.138 157 N CA -1.625 51.489 53.050 0.107 0.000 0.956 157 N CB 1.227 39.771 38.487 0.095 0.000 1.067 157 N HN -0.079 nan 8.380 nan 0.000 0.474 158 P HA -0.030 nan 4.420 nan 0.000 0.233 158 P C 0.137 177.465 177.300 0.047 0.000 1.167 158 P CA 0.972 64.118 63.100 0.077 0.000 0.770 158 P CB 0.377 32.109 31.700 0.053 0.000 0.837 159 K N -0.383 120.049 120.400 0.052 0.000 2.444 159 K HA 0.151 4.471 4.320 -0.001 0.000 0.193 159 K C 0.313 176.947 176.600 0.056 0.000 1.024 159 K CA -0.007 56.303 56.287 0.040 0.000 1.077 159 K CB 0.261 32.780 32.500 0.032 0.000 0.833 159 K HN -0.004 nan 8.250 nan 0.000 0.517 160 V N 2.688 122.654 119.914 0.085 0.000 2.408 160 V HA 0.058 4.178 4.120 -0.001 0.000 0.267 160 V C 1.161 177.298 176.094 0.072 0.000 1.047 160 V CA 0.030 62.397 62.300 0.112 0.000 0.937 160 V CB 0.891 32.826 31.823 0.186 0.000 0.999 160 V HN 0.271 nan 8.190 nan 0.000 0.472 161 L N 4.216 125.482 121.223 0.071 0.000 2.446 161 L HA 0.431 4.770 4.340 -0.001 0.000 0.219 161 L C 1.172 178.051 176.870 0.015 0.000 1.116 161 L CA 0.925 55.768 54.840 0.006 0.000 0.844 161 L CB -0.144 41.985 42.059 0.117 0.000 0.970 161 L HN 0.874 nan 8.230 nan 0.000 0.457 162 G N -0.590 108.308 108.800 0.163 0.000 2.368 162 G HA2 0.213 4.172 3.960 -0.001 0.000 0.269 162 G HA3 0.213 4.172 3.960 -0.001 0.000 0.269 162 G C -1.977 173.201 174.900 0.463 0.000 1.291 162 G CA -0.021 45.220 45.100 0.235 0.000 0.903 162 G HN -0.237 nan 8.290 nan 0.000 0.483 163 V N 0.007 120.209 119.914 0.480 0.000 2.709 163 V HA 0.787 4.907 4.120 -0.001 0.000 0.308 163 V C -0.291 176.104 176.094 0.502 0.000 1.062 163 V CA -0.744 61.850 62.300 0.490 0.000 0.901 163 V CB 1.722 33.828 31.823 0.471 0.000 1.003 163 V HN 0.980 nan 8.190 nan 0.000 0.425 164 K N 5.642 126.262 120.400 0.368 0.000 2.220 164 K HA 0.237 4.557 4.320 -0.001 0.000 0.283 164 K C -0.812 175.947 176.600 0.265 0.000 1.098 164 K CA -0.269 56.139 56.287 0.202 0.000 0.928 164 K CB 0.033 32.447 32.500 -0.145 0.000 1.214 164 K HN 0.618 nan 8.250 nan 0.000 0.442 165 F N 4.636 124.662 119.950 0.128 0.000 2.515 165 F HA 0.117 4.644 4.527 -0.001 0.000 0.353 165 F C -0.201 175.638 175.800 0.065 0.000 1.213 165 F CA -0.112 57.946 58.000 0.096 0.000 1.194 165 F CB 0.324 39.341 39.000 0.027 0.000 1.488 165 F HN 0.393 nan 8.300 nan 0.000 0.619 166 T N 3.913 118.414 114.554 -0.088 0.000 3.379 166 T HA 0.692 5.041 4.350 -0.001 0.000 0.274 166 T C 0.039 174.632 174.700 -0.180 0.000 1.555 166 T CA -0.310 61.676 62.100 -0.190 0.000 1.297 166 T CB -0.184 68.581 68.868 -0.172 0.000 1.132 166 T HN 0.529 nan 8.240 nan 0.000 0.722 167 A N 0.190 122.961 122.820 -0.081 0.000 2.606 167 A HA 0.823 5.143 4.320 -0.001 0.000 0.293 167 A C 0.682 178.387 177.584 0.202 0.000 1.082 167 A CA -0.696 51.345 52.037 0.007 0.000 0.685 167 A CB 0.932 19.680 19.000 -0.420 0.000 1.284 167 A HN 0.408 nan 8.150 nan 0.000 0.408 168 G N -0.352 108.562 108.800 0.191 0.000 3.393 168 G HA2 0.291 4.251 3.960 -0.001 0.000 0.255 168 G HA3 0.291 4.251 3.960 -0.001 0.000 0.255 168 G C -0.220 174.851 174.900 0.284 0.000 1.097 168 G CA 0.336 45.550 45.100 0.189 0.000 0.780 168 G HN 0.629 nan 8.290 nan 0.000 0.540 169 D N 0.552 121.102 120.400 0.250 0.000 2.359 169 D HA 0.149 4.788 4.640 -0.001 0.000 0.250 169 D C 0.432 176.894 176.300 0.270 0.000 1.264 169 D CA -0.682 53.498 54.000 0.300 0.000 0.911 169 D CB 0.250 41.210 40.800 0.268 0.000 1.056 169 D HN 0.075 nan 8.370 nan 0.000 0.499 170 F N 2.730 122.804 119.950 0.207 0.000 2.710 170 F HA -0.051 4.475 4.527 -0.001 0.000 0.298 170 F C 1.579 177.474 175.800 0.159 0.000 1.137 170 F CA 0.017 58.104 58.000 0.145 0.000 1.444 170 F CB -0.312 38.746 39.000 0.097 0.000 1.111 170 F HN 0.452 nan 8.300 nan 0.000 0.580 171 Y N 0.623 121.033 120.300 0.183 0.000 2.153 171 Y HA -0.166 4.384 4.550 -0.001 0.000 0.289 171 Y C 2.245 178.180 175.900 0.059 0.000 1.127 171 Y CA 1.208 59.369 58.100 0.102 0.000 1.131 171 Y CB -0.880 37.636 38.460 0.093 0.000 0.995 171 Y HN 0.061 nan 8.280 nan 0.000 0.505 172 L N 0.097 121.317 121.223 -0.006 0.000 2.079 172 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 172 L C 2.233 179.003 176.870 -0.168 0.000 1.081 172 L CA 1.684 56.468 54.840 -0.094 0.000 0.752 172 L CB -1.382 40.769 42.059 0.154 0.000 0.896 172 L HN 0.379 nan 8.230 nan 0.000 0.433 173 L N -0.065 121.012 121.223 -0.243 0.000 2.012 173 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 173 L C 2.579 179.252 176.870 -0.329 0.000 1.073 173 L CA 2.160 56.633 54.840 -0.611 0.000 0.748 173 L CB -1.174 40.421 42.059 -0.773 0.000 0.891 173 L HN 0.526 nan 8.230 nan 0.000 0.431 174 E N -0.293 119.823 120.200 -0.141 0.000 2.058 174 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 174 E C 2.222 178.760 176.600 -0.104 0.000 0.997 174 E CA 1.157 57.518 56.400 -0.065 0.000 0.801 174 E CB -0.101 29.634 29.700 0.058 0.000 0.746 174 E HN 0.419 nan 8.360 nan 0.000 0.450 175 R N 0.246 120.652 120.500 -0.157 0.000 2.105 175 R HA -0.090 4.250 4.340 -0.001 0.000 0.239 175 R C 2.611 178.817 176.300 -0.157 0.000 1.135 175 R CA 0.669 56.658 56.100 -0.185 0.000 0.967 175 R CB -0.779 29.340 30.300 -0.302 0.000 0.861 175 R HN 0.326 nan 8.270 nan 0.000 0.442 176 L N 0.329 121.459 121.223 -0.156 0.000 2.109 176 L HA -0.126 4.214 4.340 -0.001 0.000 0.207 176 L C 2.344 179.188 176.870 -0.044 0.000 1.086 176 L CA 1.064 55.851 54.840 -0.088 0.000 0.760 176 L CB -0.170 41.751 42.059 -0.231 0.000 0.910 176 L HN -0.008 nan 8.230 nan 0.000 0.437 177 K N 0.441 120.778 120.400 -0.106 0.000 2.103 177 K HA -0.196 4.123 4.320 -0.001 0.000 0.204 177 K C 1.982 178.542 176.600 -0.067 0.000 1.052 177 K CA 1.301 57.544 56.287 -0.072 0.000 0.945 177 K CB 0.005 32.450 32.500 -0.092 0.000 0.722 177 K HN -0.010 nan 8.250 nan 0.000 0.443 178 K N -0.018 120.325 120.400 -0.096 0.000 2.007 178 K HA 0.044 4.363 4.320 -0.001 0.000 0.206 178 K C 1.833 178.325 176.600 -0.180 0.000 1.047 178 K CA 1.577 57.800 56.287 -0.106 0.000 0.937 178 K CB -0.543 31.903 32.500 -0.089 0.000 0.718 178 K HN 0.050 nan 8.250 nan 0.000 0.438 179 A N -0.487 122.150 122.820 -0.304 0.000 1.930 179 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 179 A C 0.300 177.382 177.584 -0.837 0.000 1.175 179 A CA 1.113 52.759 52.037 -0.651 0.000 0.627 179 A CB -0.433 17.958 19.000 -1.016 0.000 0.815 179 A HN 0.418 nan 8.150 nan 0.000 0.443 180 Y N -0.647 119.676 120.300 0.039 0.000 2.658 180 Y HA 0.298 4.848 4.550 -0.001 0.000 0.362 180 Y C -1.831 174.129 175.900 0.099 0.000 1.017 180 Y CA -2.630 55.532 58.100 0.104 0.000 1.134 180 Y CB 0.612 39.160 38.460 0.146 0.000 1.144 180 Y HN 0.233 nan 8.280 nan 0.000 0.655 181 P HA -0.113 nan 4.420 nan 0.000 0.225 181 P C 0.183 177.511 177.300 0.046 0.000 1.148 181 P CA 1.342 64.472 63.100 0.050 0.000 0.779 181 P CB 0.599 32.304 31.700 0.008 0.000 0.780 182 N N -1.432 117.325 118.700 0.095 0.000 2.205 182 N HA 0.031 4.771 4.740 -0.001 0.000 0.201 182 N C -0.037 175.374 175.510 -0.164 0.000 1.128 182 N CA 0.056 53.090 53.050 -0.026 0.000 0.867 182 N CB -0.135 38.322 38.487 -0.051 0.000 0.996 182 N HN 0.347 nan 8.380 nan 0.000 0.503 183 H N 0.221 119.230 119.070 -0.102 0.000 2.487 183 H HA 0.368 4.924 4.556 -0.000 0.000 0.333 183 H C 0.291 175.496 175.328 -0.206 0.000 1.114 183 H CA -0.238 55.671 56.048 -0.232 0.000 1.310 183 H CB 1.218 30.698 29.762 -0.471 0.000 1.462 183 H HN -0.100 nan 8.280 nan 0.000 0.516 184 L N 3.584 124.689 121.223 -0.196 0.000 2.399 184 L HA 0.372 4.712 4.340 -0.001 0.000 0.266 184 L C -0.153 176.495 176.870 -0.369 0.000 1.114 184 L CA -0.218 54.369 54.840 -0.422 0.000 0.804 184 L CB 0.674 42.266 42.059 -0.779 0.000 1.146 184 L HN 0.459 nan 8.230 nan 0.000 0.451 185 I N 0.801 121.084 120.570 -0.479 0.000 2.478 185 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 185 I C -1.009 174.928 176.117 -0.300 0.000 1.042 185 I CA -0.372 60.792 61.300 -0.227 0.000 1.067 185 I CB 1.604 39.506 38.000 -0.164 0.000 1.233 185 I HN 0.442 nan 8.210 nan 0.000 0.431 186 W N 5.043 126.335 121.300 -0.012 0.000 2.376 186 W HA 0.610 5.270 4.660 -0.001 0.000 0.312 186 W C 0.235 176.759 176.519 0.008 0.000 1.060 186 W CA -0.915 56.403 57.345 -0.046 0.000 1.221 186 W CB 1.821 31.194 29.460 -0.144 0.000 1.281 186 W HN 0.471 nan 8.180 nan 0.000 0.456 187 A N 1.638 124.590 122.820 0.219 0.000 2.498 187 A HA 0.426 4.746 4.320 -0.001 0.000 0.239 187 A C 1.115 178.803 177.584 0.173 0.000 1.068 187 A CA 0.691 52.861 52.037 0.222 0.000 0.766 187 A CB 0.356 19.492 19.000 0.226 0.000 1.003 187 A HN 0.869 nan 8.150 nan 0.000 0.497 188 G N 0.325 109.204 108.800 0.131 0.000 2.939 188 G HA2 0.352 4.312 3.960 -0.001 0.000 0.216 188 G HA3 0.352 4.312 3.960 -0.001 0.000 0.216 188 G C -0.193 174.632 174.900 -0.125 0.000 1.125 188 G CA -0.055 45.003 45.100 -0.070 0.000 0.766 188 G HN 0.465 nan 8.290 nan 0.000 0.541 189 F N 2.191 122.186 119.950 0.074 0.000 2.313 189 F HA 0.340 4.867 4.527 -0.001 0.000 0.369 189 F C 0.581 176.443 175.800 0.104 0.000 1.109 189 F CA -1.672 56.369 58.000 0.069 0.000 1.132 189 F CB 1.573 40.638 39.000 0.108 0.000 1.291 189 F HN -0.068 nan 8.300 nan 0.000 0.496 190 D N 0.985 121.521 120.400 0.227 0.000 2.190 190 D HA -0.206 4.434 4.640 -0.001 0.000 0.200 190 D C 1.980 178.429 176.300 0.247 0.000 0.992 190 D CA 1.272 55.429 54.000 0.261 0.000 0.854 190 D CB -0.024 40.877 40.800 0.168 0.000 0.936 190 D HN 0.566 nan 8.370 nan 0.000 0.462 191 E N 0.227 120.552 120.200 0.208 0.000 2.502 191 E HA -0.077 4.273 4.350 -0.001 0.000 0.194 191 E C 0.938 177.609 176.600 0.118 0.000 1.062 191 E CA 0.232 56.712 56.400 0.132 0.000 0.867 191 E CB -0.151 29.599 29.700 0.084 0.000 0.888 191 E HN 0.334 nan 8.360 nan 0.000 0.510 192 M N 0.460 120.180 119.600 0.199 0.000 2.809 192 M HA 0.321 4.801 4.480 -0.001 0.000 0.388 192 M C 1.368 177.845 176.300 0.294 0.000 1.248 192 M CA -0.266 55.167 55.300 0.222 0.000 0.885 192 M CB 0.546 33.343 32.600 0.328 0.000 1.386 192 M HN -0.030 nan 8.290 nan 0.000 0.509 193 M N 0.955 120.704 119.600 0.249 0.000 2.065 193 M HA -0.215 4.265 4.480 -0.001 0.000 0.259 193 M C 2.015 178.447 176.300 0.220 0.000 1.069 193 M CA 1.950 57.404 55.300 0.256 0.000 1.110 193 M CB 0.033 32.770 32.600 0.228 0.000 1.328 193 M HN 0.503 nan 8.290 nan 0.000 0.405 194 L N 1.508 122.814 121.223 0.138 0.000 1.963 194 L HA -0.130 4.210 4.340 -0.001 0.000 0.220 194 L C -0.939 175.984 176.870 0.088 0.000 1.076 194 L CA 2.485 57.373 54.840 0.081 0.000 0.772 194 L CB -2.514 39.548 42.059 0.006 0.000 0.892 194 L HN 0.169 nan 8.230 nan 0.000 0.435 195 P HA -0.135 nan 4.420 nan 0.000 0.218 195 P C 1.517 178.994 177.300 0.294 0.000 1.149 195 P CA 2.134 65.261 63.100 0.045 0.000 0.817 195 P CB -0.271 31.276 31.700 -0.256 0.000 0.785 196 A N 0.824 123.925 122.820 0.469 0.000 1.877 196 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 196 A C 2.514 180.229 177.584 0.219 0.000 1.186 196 A CA 2.240 54.512 52.037 0.391 0.000 0.620 196 A CB -1.597 17.586 19.000 0.305 0.000 0.822 196 A HN 0.218 nan 8.150 nan 0.000 0.443 197 A N 0.295 123.245 122.820 0.216 0.000 1.972 197 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 197 A C 2.466 180.086 177.584 0.060 0.000 1.169 197 A CA 2.306 54.441 52.037 0.163 0.000 0.635 197 A CB -0.956 18.142 19.000 0.164 0.000 0.810 197 A HN 1.080 nan 8.150 nan 0.000 0.446 198 S N -0.387 115.351 115.700 0.063 0.000 2.447 198 S HA 0.006 4.476 4.470 -0.001 0.000 0.233 198 S C 1.476 176.094 174.600 0.030 0.000 1.006 198 S CA 1.190 59.406 58.200 0.027 0.000 0.957 198 S CB -0.491 62.722 63.200 0.022 0.000 0.773 198 S HN 0.456 nan 8.310 nan 0.000 0.507 199 L N 1.037 122.296 121.223 0.060 0.000 2.611 199 L HA 0.313 4.652 4.340 -0.001 0.000 0.229 199 L C 1.592 178.458 176.870 -0.005 0.000 1.137 199 L CA 0.274 55.135 54.840 0.035 0.000 0.901 199 L CB -0.594 41.502 42.059 0.061 0.000 1.098 199 L HN 0.607 nan 8.230 nan 0.000 0.456 200 G N 0.995 109.794 108.800 -0.002 0.000 2.182 200 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.248 200 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.248 200 G C 0.350 175.242 174.900 -0.013 0.000 1.042 200 G CA 0.221 45.309 45.100 -0.020 0.000 0.775 200 G HN 0.249 nan 8.290 nan 0.000 0.501 201 V N -2.658 117.273 119.914 0.029 0.000 2.999 201 V HA 0.349 4.469 4.120 -0.001 0.000 0.307 201 V C 1.118 177.258 176.094 0.077 0.000 1.084 201 V CA 0.667 62.972 62.300 0.008 0.000 1.155 201 V CB 0.991 32.839 31.823 0.042 0.000 0.975 201 V HN 0.200 nan 8.190 nan 0.000 0.490 202 D N 2.251 122.588 120.400 -0.104 0.000 2.350 202 D HA 0.350 4.990 4.640 -0.001 0.000 0.213 202 D C 0.747 176.990 176.300 -0.094 0.000 1.031 202 D CA 1.340 55.279 54.000 -0.102 0.000 0.861 202 D CB 1.045 41.602 40.800 -0.404 0.000 0.926 202 D HN 1.007 nan 8.370 nan 0.000 0.520 203 G N -0.015 108.635 108.800 -0.250 0.000 2.335 203 G HA2 0.509 4.468 3.960 -0.001 0.000 0.291 203 G HA3 0.509 4.468 3.960 -0.001 0.000 0.291 203 G C -1.914 172.906 174.900 -0.134 0.000 1.261 203 G CA -0.068 44.782 45.100 -0.417 0.000 0.871 203 G HN 0.233 nan 8.290 nan 0.000 0.491 204 A N -0.819 122.082 122.820 0.135 0.000 2.566 204 A HA 0.754 5.074 4.320 -0.001 0.000 0.297 204 A C -1.423 176.394 177.584 0.389 0.000 1.059 204 A CA -0.452 51.749 52.037 0.272 0.000 0.691 204 A CB 1.155 20.304 19.000 0.248 0.000 1.282 204 A HN 1.045 nan 8.150 nan 0.000 0.401 205 I N 1.864 122.516 120.570 0.137 0.000 2.410 205 I HA 0.626 4.795 4.170 -0.001 0.000 0.286 205 I C 0.489 176.391 176.117 -0.360 0.000 1.009 205 I CA -0.243 60.980 61.300 -0.128 0.000 1.111 205 I CB 2.105 39.759 38.000 -0.575 0.000 1.262 205 I HN 0.827 nan 8.210 nan 0.000 0.443 206 G N 2.296 110.682 108.800 -0.690 0.000 2.706 206 G HA2 0.363 4.322 3.960 -0.001 0.000 0.297 206 G HA3 0.363 4.322 3.960 -0.001 0.000 0.297 206 G C 0.321 174.723 174.900 -0.830 0.000 1.403 206 G CA -0.218 44.208 45.100 -1.124 0.000 0.954 206 G HN 0.566 nan 8.290 nan 0.000 0.500 207 S N -0.571 114.830 115.700 -0.499 0.000 2.436 207 S HA -0.121 4.349 4.470 -0.001 0.000 0.228 207 S C 2.183 176.658 174.600 -0.208 0.000 1.014 207 S CA 1.940 59.974 58.200 -0.277 0.000 0.950 207 S CB -0.395 62.666 63.200 -0.233 0.000 0.784 207 S HN 1.124 nan 8.310 nan 0.000 0.504 208 T N -1.253 113.166 114.554 -0.226 0.000 3.085 208 T HA 0.140 4.490 4.350 -0.001 0.000 0.263 208 T C 1.146 175.958 174.700 0.187 0.000 1.127 208 T CA 0.152 62.245 62.100 -0.011 0.000 1.103 208 T CB -0.732 68.156 68.868 0.032 0.000 0.921 208 T HN 0.292 nan 8.240 nan 0.000 0.510 209 F N 2.427 122.391 119.950 0.022 0.000 2.502 209 F HA 0.232 4.759 4.527 -0.001 0.000 0.298 209 F C 2.135 177.960 175.800 0.042 0.000 1.111 209 F CA -0.858 57.159 58.000 0.028 0.000 1.445 209 F CB -1.330 37.684 39.000 0.024 0.000 1.081 209 F HN 0.281 nan 8.300 nan 0.000 0.558 210 N N 0.650 119.469 118.700 0.197 0.000 2.364 210 N HA -0.108 4.631 4.740 -0.001 0.000 0.183 210 N C 1.782 177.435 175.510 0.238 0.000 1.022 210 N CA 1.894 55.053 53.050 0.182 0.000 0.883 210 N CB 0.217 38.776 38.487 0.120 0.000 0.965 210 N HN 0.392 nan 8.380 nan 0.000 0.438 211 V N -3.967 116.068 119.914 0.200 0.000 3.480 211 V HA 0.309 4.429 4.120 -0.001 0.000 0.263 211 V C 0.851 177.047 176.094 0.170 0.000 1.442 211 V CA 0.133 62.561 62.300 0.213 0.000 1.053 211 V CB 0.198 32.104 31.823 0.137 0.000 0.846 211 V HN -0.043 nan 8.190 nan 0.000 0.440 212 N N 1.342 120.141 118.700 0.165 0.000 2.282 212 N HA 0.301 5.041 4.740 -0.001 0.000 0.240 212 N C 1.584 177.152 175.510 0.096 0.000 1.182 212 N CA 0.702 53.832 53.050 0.132 0.000 0.874 212 N CB 0.661 39.229 38.487 0.136 0.000 1.126 212 N HN 0.421 nan 8.380 nan 0.000 0.516 213 G N -0.530 108.317 108.800 0.078 0.000 2.462 213 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.220 213 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.220 213 G C 1.383 176.232 174.900 -0.084 0.000 1.121 213 G CA 0.984 46.063 45.100 -0.035 0.000 0.758 213 G HN 0.221 nan 8.290 nan 0.000 0.559 214 V N 0.619 120.513 119.914 -0.034 0.000 2.237 214 V HA -0.188 3.932 4.120 -0.001 0.000 0.245 214 V C 2.899 178.975 176.094 -0.030 0.000 1.046 214 V CA 2.085 64.367 62.300 -0.030 0.000 1.007 214 V CB -0.517 31.304 31.823 -0.005 0.000 0.638 214 V HN 0.313 nan 8.190 nan 0.000 0.445 215 R N -0.128 120.368 120.500 -0.007 0.000 2.105 215 R HA -0.150 4.190 4.340 -0.001 0.000 0.239 215 R C 2.410 178.687 176.300 -0.037 0.000 1.135 215 R CA 1.423 57.524 56.100 0.001 0.000 0.967 215 R CB -0.620 29.700 30.300 0.034 0.000 0.861 215 R HN 0.564 nan 8.270 nan 0.000 0.442 216 A N 1.261 124.011 122.820 -0.116 0.000 1.865 216 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 216 A C 2.148 179.609 177.584 -0.205 0.000 1.191 216 A CA 1.504 53.379 52.037 -0.271 0.000 0.623 216 A CB -0.558 17.933 19.000 -0.847 0.000 0.826 216 A HN 0.249 nan 8.150 nan 0.000 0.444 217 R N -0.400 119.987 120.500 -0.189 0.000 2.096 217 R HA -0.232 4.108 4.340 -0.001 0.000 0.240 217 R C 2.409 178.730 176.300 0.036 0.000 1.139 217 R CA 2.101 58.167 56.100 -0.057 0.000 0.952 217 R CB -0.354 29.911 30.300 -0.059 0.000 0.854 217 R HN 0.735 nan 8.270 nan 0.000 0.436 218 Q N -0.011 119.792 119.800 0.005 0.000 2.084 218 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 218 Q C 2.211 178.229 176.000 0.030 0.000 0.978 218 Q CA 1.839 57.652 55.803 0.017 0.000 0.844 218 Q CB -0.154 28.590 28.738 0.009 0.000 0.898 218 Q HN 0.428 nan 8.270 nan 0.000 0.426 219 I N -0.075 120.519 120.570 0.040 0.000 2.226 219 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 219 I C 2.139 178.312 176.117 0.093 0.000 1.100 219 I CA 1.083 62.416 61.300 0.054 0.000 1.374 219 I CB -0.247 37.790 38.000 0.061 0.000 1.057 219 I HN 0.157 nan 8.210 nan 0.000 0.413 220 F N 1.842 121.772 119.950 -0.033 0.000 2.084 220 F HA -0.199 4.328 4.527 -0.001 0.000 0.296 220 F C 2.450 178.238 175.800 -0.019 0.000 1.111 220 F CA 1.790 59.779 58.000 -0.018 0.000 1.224 220 F CB -0.341 38.645 39.000 -0.024 0.000 0.991 220 F HN 0.002 nan 8.300 nan 0.000 0.471 221 E N 0.355 120.548 120.200 -0.012 0.000 2.077 221 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 221 E C 2.275 178.799 176.600 -0.126 0.000 0.989 221 E CA 1.662 57.987 56.400 -0.125 0.000 0.800 221 E CB -0.345 29.347 29.700 -0.013 0.000 0.746 221 E HN 0.448 nan 8.360 nan 0.000 0.452 222 L N 0.484 121.668 121.223 -0.065 0.000 2.093 222 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 222 L C 2.503 179.325 176.870 -0.080 0.000 1.085 222 L CA 1.120 55.925 54.840 -0.058 0.000 0.755 222 L CB -0.396 41.645 42.059 -0.029 0.000 0.904 222 L HN 0.143 nan 8.230 nan 0.000 0.435 223 T N -0.584 113.916 114.554 -0.091 0.000 2.777 223 T HA -0.144 4.206 4.350 -0.001 0.000 0.266 223 T C 1.847 176.458 174.700 -0.149 0.000 1.040 223 T CA 1.044 63.087 62.100 -0.094 0.000 1.141 223 T CB -0.078 68.758 68.868 -0.054 0.000 0.868 223 T HN 0.280 nan 8.240 nan 0.000 0.444 224 K N 1.417 121.658 120.400 -0.264 0.000 2.211 224 K HA 0.122 4.442 4.320 -0.001 0.000 0.203 224 K C 2.423 178.919 176.600 -0.172 0.000 1.050 224 K CA 1.031 57.153 56.287 -0.274 0.000 0.945 224 K CB -0.175 32.043 32.500 -0.471 0.000 0.732 224 K HN 0.297 nan 8.250 nan 0.000 0.451 225 A N 0.594 123.329 122.820 -0.142 0.000 2.206 225 A HA 0.146 4.466 4.320 -0.001 0.000 0.211 225 A C 1.499 179.041 177.584 -0.071 0.000 1.158 225 A CA 1.014 52.994 52.037 -0.094 0.000 0.761 225 A CB -0.306 18.646 19.000 -0.080 0.000 0.801 225 A HN 0.429 nan 8.150 nan 0.000 0.473 226 G N -0.698 108.059 108.800 -0.070 0.000 2.157 226 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.239 226 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.239 226 G C 0.301 175.175 174.900 -0.042 0.000 0.982 226 G CA 0.367 45.436 45.100 -0.051 0.000 0.650 226 G HN 0.519 nan 8.290 nan 0.000 0.527 227 K N 1.053 121.426 120.400 -0.044 0.000 2.758 227 K HA 0.475 4.794 4.320 -0.001 0.000 0.250 227 K C 1.918 178.500 176.600 -0.030 0.000 1.268 227 K CA -0.535 55.732 56.287 -0.033 0.000 1.228 227 K CB 0.001 32.483 32.500 -0.030 0.000 1.715 227 K HN 0.329 nan 8.250 nan 0.000 0.334 228 L N 0.832 122.036 121.223 -0.031 0.000 2.043 228 L HA -0.300 4.039 4.340 -0.001 0.000 0.212 228 L C 2.501 179.355 176.870 -0.027 0.000 1.075 228 L CA 1.693 56.514 54.840 -0.031 0.000 0.752 228 L CB -0.481 41.560 42.059 -0.031 0.000 0.891 228 L HN 0.457 nan 8.230 nan 0.000 0.432 229 K N 0.264 120.655 120.400 -0.016 0.000 2.057 229 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 229 K C 1.997 178.598 176.600 0.001 0.000 1.049 229 K CA 1.595 57.879 56.287 -0.004 0.000 0.931 229 K CB -0.008 32.494 32.500 0.003 0.000 0.714 229 K HN 0.314 nan 8.250 nan 0.000 0.440 230 E N 1.089 121.288 120.200 -0.002 0.000 2.047 230 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 230 E C 2.174 178.774 176.600 -0.000 0.000 0.987 230 E CA 1.346 57.748 56.400 0.004 0.000 0.799 230 E CB -0.832 28.868 29.700 0.001 0.000 0.752 230 E HN 0.426 nan 8.360 nan 0.000 0.449 231 A N 2.033 124.844 122.820 -0.014 0.000 1.873 231 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 231 A C 2.340 179.900 177.584 -0.040 0.000 1.193 231 A CA 1.955 53.981 52.037 -0.019 0.000 0.629 231 A CB -0.879 18.105 19.000 -0.026 0.000 0.826 231 A HN 0.258 nan 8.150 nan 0.000 0.447 232 L N -0.194 120.988 121.223 -0.068 0.000 2.083 232 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 232 L C 2.261 179.031 176.870 -0.167 0.000 1.083 232 L CA 2.821 57.563 54.840 -0.163 0.000 0.752 232 L CB -0.579 41.391 42.059 -0.149 0.000 0.899 232 L HN 0.526 nan 8.230 nan 0.000 0.433 233 E N -0.000 120.199 120.200 -0.001 0.000 2.072 233 E HA -0.187 4.163 4.350 -0.001 0.000 0.191 233 E C 2.024 178.683 176.600 0.099 0.000 0.985 233 E CA 1.855 58.322 56.400 0.112 0.000 0.801 233 E CB -0.430 29.326 29.700 0.093 0.000 0.750 233 E HN 0.632 nan 8.360 nan 0.000 0.452 234 I N 0.272 120.870 120.570 0.047 0.000 2.439 234 I HA -0.181 3.989 4.170 -0.001 0.000 0.251 234 I C 2.412 178.555 176.117 0.043 0.000 1.139 234 I CA 0.954 62.286 61.300 0.052 0.000 1.438 234 I CB -0.201 37.822 38.000 0.037 0.000 1.085 234 I HN 0.188 nan 8.210 nan 0.000 0.427 235 Q N 0.365 120.163 119.800 -0.003 0.000 2.119 235 Q HA -0.221 4.118 4.340 -0.001 0.000 0.201 235 Q C 2.204 178.215 176.000 0.019 0.000 0.972 235 Q CA 1.690 57.481 55.803 -0.019 0.000 0.847 235 Q CB -0.107 28.578 28.738 -0.088 0.000 0.903 235 Q HN 0.458 nan 8.270 nan 0.000 0.433 236 H N -1.046 118.039 119.070 0.024 0.000 2.353 236 H HA -0.061 4.495 4.556 -0.001 0.000 0.300 236 H C 2.007 177.352 175.328 0.029 0.000 1.090 236 H CA 1.736 57.798 56.048 0.023 0.000 1.327 236 H CB -0.245 29.535 29.762 0.030 0.000 1.383 236 H HN 0.161 nan 8.280 nan 0.000 0.508 237 V N 0.238 120.263 119.914 0.184 0.000 2.427 237 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 237 V C 2.441 178.533 176.094 -0.003 0.000 1.051 237 V CA 1.937 64.329 62.300 0.153 0.000 1.048 237 V CB -0.739 31.206 31.823 0.204 0.000 0.666 237 V HN 0.422 nan 8.190 nan 0.000 0.456 238 T N 0.632 115.193 114.554 0.012 0.000 2.720 238 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 238 T C 1.826 176.475 174.700 -0.084 0.000 1.037 238 T CA 1.824 63.904 62.100 -0.033 0.000 1.144 238 T CB -0.363 68.524 68.868 0.032 0.000 0.864 238 T HN 0.428 nan 8.240 nan 0.000 0.444 239 N N 1.128 119.811 118.700 -0.027 0.000 2.270 239 N HA -0.052 4.688 4.740 -0.001 0.000 0.181 239 N C 1.506 176.965 175.510 -0.085 0.000 1.016 239 N CA 0.768 53.803 53.050 -0.024 0.000 0.870 239 N CB -0.373 38.136 38.487 0.036 0.000 0.979 239 N HN 0.334 nan 8.380 nan 0.000 0.431 240 D N 0.363 120.686 120.400 -0.128 0.000 2.117 240 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 240 D C 1.987 177.999 176.300 -0.481 0.000 0.987 240 D CA 0.455 54.340 54.000 -0.191 0.000 0.829 240 D CB -0.302 40.469 40.800 -0.048 0.000 0.961 240 D HN 0.165 nan 8.370 nan 0.000 0.460 241 L N 0.582 121.314 121.223 -0.817 0.000 2.017 241 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 241 L C 2.071 178.760 176.870 -0.303 0.000 1.073 241 L CA 1.419 55.764 54.840 -0.826 0.000 0.745 241 L CB -0.493 41.132 42.059 -0.723 0.000 0.894 241 L HN -0.011 nan 8.230 nan 0.000 0.432 242 I N -0.280 120.176 120.570 -0.190 0.000 2.226 242 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 242 I C 2.575 178.656 176.117 -0.058 0.000 1.100 242 I CA 1.676 62.928 61.300 -0.081 0.000 1.374 242 I CB -0.390 37.591 38.000 -0.032 0.000 1.057 242 I HN 0.498 nan 8.210 nan 0.000 0.413 243 E N 1.216 121.378 120.200 -0.064 0.000 2.058 243 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 243 E C 2.247 178.837 176.600 -0.016 0.000 0.997 243 E CA 1.592 57.975 56.400 -0.029 0.000 0.801 243 E CB -0.271 29.417 29.700 -0.020 0.000 0.746 243 E HN 0.495 nan 8.360 nan 0.000 0.450 244 G N 1.221 110.005 108.800 -0.027 0.000 2.418 244 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 244 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 244 G C 1.621 176.529 174.900 0.013 0.000 1.158 244 G CA 0.906 46.014 45.100 0.014 0.000 0.771 244 G HN 0.272 nan 8.290 nan 0.000 0.545 245 I N 0.335 120.900 120.570 -0.010 0.000 2.179 245 I HA -0.149 4.020 4.170 -0.001 0.000 0.242 245 I C 2.728 178.848 176.117 0.006 0.000 1.088 245 I CA 0.808 62.106 61.300 -0.003 0.000 1.357 245 I CB -0.263 37.723 38.000 -0.022 0.000 1.051 245 I HN 0.143 nan 8.210 nan 0.000 0.409 246 L N 0.530 121.754 121.223 0.002 0.000 2.046 246 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 246 L C 2.817 179.705 176.870 0.031 0.000 1.077 246 L CA 1.354 56.203 54.840 0.016 0.000 0.747 246 L CB -0.708 41.358 42.059 0.012 0.000 0.896 246 L HN 0.225 nan 8.230 nan 0.000 0.432 247 A N -0.478 122.359 122.820 0.028 0.000 1.968 247 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 247 A C 2.100 179.709 177.584 0.041 0.000 1.169 247 A CA 1.647 53.705 52.037 0.035 0.000 0.638 247 A CB -0.641 18.378 19.000 0.032 0.000 0.812 247 A HN 0.505 nan 8.150 nan 0.000 0.446 248 N N -0.477 118.247 118.700 0.041 0.000 2.463 248 N HA 0.133 4.873 4.740 -0.001 0.000 0.181 248 N C 0.329 175.872 175.510 0.055 0.000 1.078 248 N CA 0.817 53.895 53.050 0.046 0.000 0.902 248 N CB 0.206 38.720 38.487 0.045 0.000 0.970 248 N HN 0.501 nan 8.380 nan 0.000 0.451 249 G N 1.624 110.461 108.800 0.062 0.000 2.730 249 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.644 249 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.644 249 G C 0.261 175.213 174.900 0.088 0.000 1.168 249 G CA -0.213 44.940 45.100 0.090 0.000 1.240 249 G HN 0.171 nan 8.290 nan 0.000 0.551 250 L N 2.572 123.841 121.223 0.077 0.000 1.976 250 L HA -0.114 4.225 4.340 -0.001 0.000 0.223 250 L C 2.565 179.386 176.870 -0.083 0.000 1.081 250 L CA 2.869 57.688 54.840 -0.035 0.000 0.784 250 L CB -0.871 41.131 42.059 -0.096 0.000 0.896 250 L HN 0.674 nan 8.230 nan 0.000 0.438 251 Y N -0.662 119.672 120.300 0.056 0.000 2.089 251 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 251 Y C 2.448 178.382 175.900 0.057 0.000 1.139 251 Y CA 1.907 60.046 58.100 0.064 0.000 1.123 251 Y CB -0.693 37.815 38.460 0.080 0.000 0.980 251 Y HN 0.144 nan 8.280 nan 0.000 0.493 252 L N -0.971 120.378 121.223 0.210 0.000 2.083 252 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 252 L C 2.276 179.187 176.870 0.069 0.000 1.083 252 L CA 1.648 56.561 54.840 0.122 0.000 0.752 252 L CB -0.893 41.226 42.059 0.100 0.000 0.899 252 L HN 0.262 nan 8.230 nan 0.000 0.433 253 T N 0.120 114.708 114.554 0.057 0.000 2.737 253 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 253 T C 1.933 176.646 174.700 0.022 0.000 1.038 253 T CA 1.273 63.394 62.100 0.034 0.000 1.144 253 T CB -0.177 68.709 68.868 0.031 0.000 0.866 253 T HN 0.187 nan 8.240 nan 0.000 0.434 254 I N 1.007 121.583 120.570 0.010 0.000 2.163 254 I HA -0.225 3.944 4.170 -0.001 0.000 0.243 254 I C 2.506 178.628 176.117 0.008 0.000 1.085 254 I CA 1.480 62.782 61.300 0.004 0.000 1.347 254 I CB -0.372 37.615 38.000 -0.022 0.000 1.044 254 I HN 0.235 nan 8.210 nan 0.000 0.408 255 K N 0.407 120.822 120.400 0.025 0.000 2.147 255 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 255 K C 1.975 178.566 176.600 -0.016 0.000 1.049 255 K CA 1.047 57.339 56.287 0.009 0.000 0.936 255 K CB -0.123 32.397 32.500 0.034 0.000 0.722 255 K HN 0.304 nan 8.250 nan 0.000 0.446 256 E N 1.081 121.278 120.200 -0.005 0.000 2.106 256 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 256 E C 2.122 178.712 176.600 -0.015 0.000 0.984 256 E CA 0.800 57.191 56.400 -0.015 0.000 0.806 256 E CB -0.146 29.552 29.700 -0.004 0.000 0.750 256 E HN 0.325 nan 8.360 nan 0.000 0.458 257 L N 0.400 121.621 121.223 -0.004 0.000 2.083 257 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 257 L C 2.551 179.395 176.870 -0.043 0.000 1.083 257 L CA 0.737 55.576 54.840 -0.001 0.000 0.752 257 L CB -0.414 41.659 42.059 0.024 0.000 0.899 257 L HN 0.104 nan 8.230 nan 0.000 0.433 258 L N -0.341 120.838 121.223 -0.073 0.000 2.046 258 L HA -0.224 4.116 4.340 -0.001 0.000 0.208 258 L C 2.556 179.340 176.870 -0.144 0.000 1.077 258 L CA 1.397 56.139 54.840 -0.164 0.000 0.747 258 L CB -0.463 41.501 42.059 -0.158 0.000 0.896 258 L HN 0.190 nan 8.230 nan 0.000 0.432 259 K N 0.140 120.488 120.400 -0.087 0.000 2.209 259 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 259 K C 1.870 178.436 176.600 -0.057 0.000 1.048 259 K CA 0.992 57.236 56.287 -0.071 0.000 0.940 259 K CB -0.162 32.301 32.500 -0.061 0.000 0.729 259 K HN 0.306 nan 8.250 nan 0.000 0.451 260 L N 0.964 122.159 121.223 -0.046 0.000 2.622 260 L HA -0.059 4.280 4.340 -0.001 0.000 0.233 260 L C 1.330 178.183 176.870 -0.028 0.000 1.156 260 L CA 0.478 55.302 54.840 -0.026 0.000 0.866 260 L CB -0.015 42.040 42.059 -0.007 0.000 0.980 260 L HN 0.089 nan 8.230 nan 0.000 0.448 261 E N 0.018 120.180 120.200 -0.064 0.000 2.476 261 E HA 0.148 4.498 4.350 -0.001 0.000 0.196 261 E C 1.369 177.937 176.600 -0.053 0.000 1.029 261 E CA 0.537 56.901 56.400 -0.060 0.000 0.896 261 E CB 0.764 30.371 29.700 -0.154 0.000 1.012 261 E HN 0.353 nan 8.360 nan 0.000 0.475 262 G N 0.912 109.681 108.800 -0.052 0.000 2.136 262 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.242 262 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.242 262 G C 0.234 175.105 174.900 -0.048 0.000 0.989 262 G CA 0.344 45.423 45.100 -0.035 0.000 0.682 262 G HN 0.142 nan 8.290 nan 0.000 0.522 263 V N 0.865 120.727 119.914 -0.087 0.000 2.394 263 V HA 0.432 4.552 4.120 -0.001 0.000 0.282 263 V C 0.441 176.497 176.094 -0.064 0.000 1.031 263 V CA -0.317 61.933 62.300 -0.083 0.000 0.881 263 V CB 1.794 33.526 31.823 -0.151 0.000 0.982 263 V HN 0.312 nan 8.190 nan 0.000 0.451 264 D N 4.379 124.754 120.400 -0.041 0.000 2.600 264 D HA 0.221 4.860 4.640 -0.001 0.000 0.226 264 D C 1.214 177.490 176.300 -0.040 0.000 1.119 264 D CA 0.302 54.281 54.000 -0.035 0.000 1.051 264 D CB 0.697 41.488 40.800 -0.015 0.000 1.106 264 D HN 0.638 nan 8.370 nan 0.000 0.491 265 A N 2.246 125.034 122.820 -0.052 0.000 2.172 265 A HA 0.328 4.648 4.320 -0.001 0.000 0.216 265 A C 1.614 179.183 177.584 -0.025 0.000 1.154 265 A CA 0.894 52.905 52.037 -0.043 0.000 0.701 265 A CB -0.770 18.205 19.000 -0.041 0.000 0.789 265 A HN 0.780 nan 8.150 nan 0.000 0.465 266 G N -1.742 107.034 108.800 -0.041 0.000 2.575 266 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.267 266 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.267 266 G C -0.090 174.781 174.900 -0.047 0.000 1.264 266 G CA 0.347 45.436 45.100 -0.017 0.000 0.935 266 G HN 0.536 nan 8.290 nan 0.000 0.568 267 Y N -0.873 119.507 120.300 0.132 0.000 2.480 267 Y HA 0.584 5.134 4.550 -0.001 0.000 0.323 267 Y C 1.431 177.468 175.900 0.228 0.000 1.267 267 Y CA -0.441 57.749 58.100 0.149 0.000 1.336 267 Y CB 0.916 39.451 38.460 0.124 0.000 1.361 267 Y HN 0.720 nan 8.280 nan 0.000 0.518 268 C N 1.196 120.688 119.300 0.320 0.000 2.382 268 C HA 0.513 4.973 4.460 -0.001 0.000 0.363 268 C C 0.278 175.282 174.990 0.025 0.000 1.213 268 C CA -0.759 58.390 59.018 0.218 0.000 2.363 268 C CB 0.693 28.502 27.740 0.116 0.000 2.397 268 C HN 0.719 nan 8.230 nan 0.000 0.573 269 R N 1.652 121.974 120.500 -0.296 0.000 2.298 269 R HA 0.197 4.537 4.340 -0.001 0.000 0.310 269 R C -0.172 175.949 176.300 -0.299 0.000 1.068 269 R CA 0.372 56.127 56.100 -0.576 0.000 0.957 269 R CB 0.150 29.764 30.300 -1.145 0.000 1.003 269 R HN 0.725 nan 8.270 nan 0.000 0.454 270 E N 5.994 126.061 120.200 -0.221 0.000 2.328 270 E HA 0.016 4.366 4.350 -0.001 0.000 0.265 270 E C -1.571 174.946 176.600 -0.138 0.000 1.057 270 E CA -1.301 55.011 56.400 -0.146 0.000 0.916 270 E CB 0.933 30.567 29.700 -0.111 0.000 0.993 270 E HN 0.567 nan 8.360 nan 0.000 0.446 271 P HA 0.022 nan 4.420 nan 0.000 0.264 271 P C 0.175 177.429 177.300 -0.076 0.000 1.259 271 P CA 0.258 63.311 63.100 -0.079 0.000 0.841 271 P CB 0.463 32.127 31.700 -0.059 0.000 1.232 272 M N 0.109 119.645 119.600 -0.106 0.000 2.248 272 M HA 0.069 4.549 4.480 -0.001 0.000 0.337 272 M C 0.370 176.642 176.300 -0.046 0.000 1.121 272 M CA 0.748 55.992 55.300 -0.094 0.000 1.155 272 M CB 0.144 32.650 32.600 -0.157 0.000 1.514 272 M HN -0.221 nan 8.290 nan 0.000 0.452 273 T N 1.876 116.424 114.554 -0.010 0.000 2.829 273 T HA 0.016 4.365 4.350 -0.001 0.000 0.293 273 T C 1.281 176.009 174.700 0.047 0.000 0.970 273 T CA 0.086 62.198 62.100 0.020 0.000 1.168 273 T CB 0.431 69.320 68.868 0.034 0.000 0.911 273 T HN 0.873 nan 8.240 nan 0.000 0.535 274 S N 3.857 119.594 115.700 0.062 0.000 2.414 274 S HA 0.081 4.550 4.470 -0.001 0.000 0.227 274 S C 0.541 175.283 174.600 0.237 0.000 1.022 274 S CA 0.392 58.674 58.200 0.136 0.000 0.958 274 S CB 0.101 63.356 63.200 0.093 0.000 0.797 274 S HN 0.592 nan 8.310 nan 0.000 0.493 275 K N 1.290 121.804 120.400 0.190 0.000 2.221 275 K HA 0.717 5.037 4.320 -0.001 0.000 0.258 275 K C -0.707 175.943 176.600 0.083 0.000 0.944 275 K CA -0.438 55.949 56.287 0.167 0.000 0.823 275 K CB 1.863 34.472 32.500 0.181 0.000 1.113 275 K HN 0.297 nan 8.250 nan 0.000 0.431 276 A N 1.756 124.600 122.820 0.041 0.000 2.425 276 A HA 0.203 4.522 4.320 -0.001 0.000 0.249 276 A C 0.478 178.082 177.584 0.034 0.000 1.084 276 A CA -0.269 51.789 52.037 0.034 0.000 0.781 276 A CB -0.101 18.905 19.000 0.011 0.000 1.019 276 A HN 0.791 nan 8.150 nan 0.000 0.490 277 T N -0.521 114.054 114.554 0.036 0.000 2.766 277 T HA 0.441 4.791 4.350 -0.001 0.000 0.295 277 T C 1.403 176.118 174.700 0.025 0.000 1.024 277 T CA 0.021 62.140 62.100 0.032 0.000 1.018 277 T CB 0.874 69.761 68.868 0.032 0.000 1.002 277 T HN 1.266 nan 8.240 nan 0.000 0.532 278 A N 0.745 123.579 122.820 0.023 0.000 1.940 278 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 278 A C 2.192 179.788 177.584 0.020 0.000 1.176 278 A CA 1.880 53.928 52.037 0.019 0.000 0.631 278 A CB -1.080 17.931 19.000 0.018 0.000 0.814 278 A HN 0.946 nan 8.150 nan 0.000 0.446 279 E N -0.221 119.993 120.200 0.022 0.000 2.072 279 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 279 E C 2.203 178.820 176.600 0.027 0.000 0.985 279 E CA 1.503 57.918 56.400 0.024 0.000 0.801 279 E CB -0.263 29.452 29.700 0.026 0.000 0.750 279 E HN 0.751 nan 8.360 nan 0.000 0.452 280 Q N -0.078 119.740 119.800 0.029 0.000 2.119 280 Q HA -0.102 4.237 4.340 -0.001 0.000 0.201 280 Q C 2.168 178.184 176.000 0.027 0.000 0.972 280 Q CA 1.134 56.957 55.803 0.032 0.000 0.847 280 Q CB 0.082 28.842 28.738 0.036 0.000 0.903 280 Q HN 0.157 nan 8.270 nan 0.000 0.433 281 V N 0.502 120.428 119.914 0.020 0.000 2.427 281 V HA -0.234 3.886 4.120 -0.001 0.000 0.248 281 V C 2.140 178.244 176.094 0.017 0.000 1.051 281 V CA 1.705 64.012 62.300 0.013 0.000 1.048 281 V CB -0.751 31.075 31.823 0.004 0.000 0.666 281 V HN 0.383 nan 8.190 nan 0.000 0.456 282 A N -0.262 122.570 122.820 0.019 0.000 1.930 282 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 282 A C 2.318 179.919 177.584 0.028 0.000 1.175 282 A CA 2.012 54.061 52.037 0.020 0.000 0.627 282 A CB -0.406 18.605 19.000 0.019 0.000 0.815 282 A HN 0.505 nan 8.150 nan 0.000 0.443 283 K N -0.305 120.114 120.400 0.033 0.000 2.097 283 K HA -0.008 4.312 4.320 -0.001 0.000 0.205 283 K C 2.122 178.753 176.600 0.053 0.000 1.050 283 K CA 1.021 57.334 56.287 0.044 0.000 0.938 283 K CB -0.294 32.233 32.500 0.046 0.000 0.718 283 K HN 0.359 nan 8.250 nan 0.000 0.442 284 A N 1.641 124.487 122.820 0.043 0.000 1.883 284 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 284 A C 2.030 179.643 177.584 0.049 0.000 1.186 284 A CA 1.912 53.977 52.037 0.046 0.000 0.624 284 A CB -0.519 18.499 19.000 0.030 0.000 0.822 284 A HN 0.370 nan 8.150 nan 0.000 0.444 285 K N -0.666 119.755 120.400 0.035 0.000 2.147 285 K HA -0.194 4.125 4.320 -0.001 0.000 0.205 285 K C 1.167 177.788 176.600 0.034 0.000 1.049 285 K CA 1.645 57.949 56.287 0.029 0.000 0.936 285 K CB -0.175 32.336 32.500 0.018 0.000 0.722 285 K HN 0.396 nan 8.250 nan 0.000 0.446 286 D N 0.852 121.276 120.400 0.040 0.000 2.117 286 D HA -0.130 4.510 4.640 -0.001 0.000 0.198 286 D C 1.953 178.293 176.300 0.066 0.000 0.982 286 D CA 0.941 54.963 54.000 0.037 0.000 0.828 286 D CB -0.104 40.721 40.800 0.042 0.000 0.967 286 D HN 0.228 nan 8.370 nan 0.000 0.464 287 L N 0.561 121.860 121.223 0.126 0.000 2.083 287 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 287 L C 2.491 179.496 176.870 0.225 0.000 1.083 287 L CA 0.952 55.943 54.840 0.252 0.000 0.752 287 L CB -0.329 41.859 42.059 0.215 0.000 0.899 287 L HN -0.037 nan 8.230 nan 0.000 0.433 288 K N 0.635 121.110 120.400 0.124 0.000 2.025 288 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 288 K C 2.136 178.770 176.600 0.057 0.000 1.049 288 K CA 1.454 57.798 56.287 0.096 0.000 0.933 288 K CB -0.092 32.443 32.500 0.059 0.000 0.714 288 K HN 0.248 nan 8.250 nan 0.000 0.438 289 A N 1.635 124.467 122.820 0.021 0.000 1.883 289 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 289 A C 2.150 179.688 177.584 -0.076 0.000 1.186 289 A CA 2.151 54.176 52.037 -0.020 0.000 0.624 289 A CB -0.459 18.523 19.000 -0.030 0.000 0.822 289 A HN 0.403 nan 8.150 nan 0.000 0.444 290 K N -2.501 117.804 120.400 -0.158 0.000 2.167 290 K HA 0.021 4.341 4.320 -0.001 0.000 0.203 290 K C 0.852 177.151 176.600 -0.502 0.000 1.052 290 K CA 1.221 57.256 56.287 -0.419 0.000 0.956 290 K CB -0.068 32.027 32.500 -0.676 0.000 0.735 290 K HN 0.436 nan 8.250 nan 0.000 0.451 291 F N -0.708 119.260 119.950 0.028 0.000 2.789 291 F HA 0.255 4.782 4.527 -0.001 0.000 0.320 291 F C 0.708 176.531 175.800 0.038 0.000 1.079 291 F CA -0.187 57.834 58.000 0.034 0.000 1.205 291 F CB 0.781 39.805 39.000 0.040 0.000 1.046 291 F HN -0.163 nan 8.300 nan 0.000 0.586 292 L N -1.052 120.280 121.223 0.182 0.000 3.289 292 L HA 0.337 4.676 4.340 -0.001 0.000 0.291 292 L C 0.138 177.058 176.870 0.083 0.000 1.279 292 L CA 0.103 55.023 54.840 0.133 0.000 1.025 292 L CB 0.287 42.428 42.059 0.137 0.000 1.413 292 L HN -0.128 nan 8.230 nan 0.000 0.593 293 S N 0.000 115.733 115.700 0.055 0.000 2.498 293 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 293 S CA 0.000 58.220 58.200 0.034 0.000 1.107 293 S CB 0.000 63.209 63.200 0.015 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517