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 2vcq_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGNSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.028 177.300 -0.453 0.000 1.155 2 P CA 0.000 62.917 63.100 -0.306 0.000 0.800 2 P CB 0.000 31.445 31.700 -0.425 0.000 0.726 3 N N 0.892 119.359 118.700 -0.388 0.000 2.426 3 N HA 0.283 5.023 4.740 0.001 0.000 0.257 3 N C -1.206 174.109 175.510 -0.325 0.000 1.002 3 N CA -0.182 52.704 53.050 -0.273 0.000 0.942 3 N CB 0.475 38.883 38.487 -0.132 0.000 1.112 3 N HN 0.268 nan 8.380 nan 0.000 0.499 4 Y N 2.153 122.456 120.300 0.004 0.000 2.341 4 Y HA 0.307 4.857 4.550 0.000 0.000 0.337 4 Y C 0.302 176.231 175.900 0.049 0.000 1.014 4 Y CA -0.658 57.457 58.100 0.025 0.000 1.111 4 Y CB 1.436 39.852 38.460 -0.073 0.000 1.194 4 Y HN 0.333 nan 8.280 nan 0.000 0.462 5 K N 4.159 124.717 120.400 0.263 0.000 2.604 5 K HA 0.438 4.758 4.320 0.001 0.000 0.247 5 K C -1.938 174.818 176.600 0.260 0.000 0.956 5 K CA -0.832 55.584 56.287 0.215 0.000 0.896 5 K CB 0.926 33.495 32.500 0.116 0.000 1.131 5 K HN 0.638 nan 8.250 nan 0.000 0.440 6 L N 3.620 125.040 121.223 0.328 0.000 2.276 6 L HA 0.421 4.761 4.340 0.001 0.000 0.286 6 L C -0.985 176.058 176.870 0.288 0.000 1.061 6 L CA 0.554 55.572 54.840 0.296 0.000 0.807 6 L CB 1.554 43.820 42.059 0.345 0.000 1.177 6 L HN 0.553 nan 8.230 nan 0.000 0.429 7 T N 5.495 120.193 114.554 0.240 0.000 2.792 7 T HA 0.547 4.898 4.350 0.001 0.000 0.280 7 T C -1.358 173.439 174.700 0.162 0.000 0.990 7 T CA -0.147 62.096 62.100 0.237 0.000 0.960 7 T CB 0.872 69.913 68.868 0.288 0.000 0.939 7 T HN 0.554 nan 8.240 nan 0.000 0.439 8 Y N 2.012 122.237 120.300 -0.125 0.000 2.853 8 Y HA 0.607 5.157 4.550 0.001 0.000 0.326 8 Y C -1.644 174.053 175.900 -0.338 0.000 1.384 8 Y CA -2.100 55.828 58.100 -0.286 0.000 1.077 8 Y CB 0.733 39.117 38.460 -0.126 0.000 1.395 8 Y HN 0.527 nan 8.280 nan 0.000 0.451 9 F N 1.428 120.803 119.950 -0.958 0.000 2.399 9 F HA 0.204 4.732 4.527 0.001 0.000 0.313 9 F C 0.930 176.557 175.800 -0.288 0.000 1.202 9 F CA -0.271 57.346 58.000 -0.640 0.000 1.192 9 F CB 0.173 38.690 39.000 -0.805 0.000 1.256 9 F HN 0.425 nan 8.300 nan 0.000 0.558 10 N N 2.109 120.841 118.700 0.053 0.000 2.819 10 N HA 0.209 4.949 4.740 0.001 0.000 0.284 10 N C -1.322 174.228 175.510 0.067 0.000 1.196 10 N CA 0.370 53.456 53.050 0.060 0.000 1.114 10 N CB -0.465 38.040 38.487 0.030 0.000 1.437 10 N HN 0.475 nan 8.380 nan 0.000 0.518 11 M N 0.498 120.188 119.600 0.149 0.000 2.603 11 M HA 0.235 4.715 4.480 0.001 0.000 0.275 11 M C 0.815 177.284 176.300 0.281 0.000 1.226 11 M CA -0.770 54.628 55.300 0.164 0.000 0.870 11 M CB 2.104 34.782 32.600 0.130 0.000 1.716 11 M HN 0.122 nan 8.290 nan 0.000 0.482 12 R N 0.599 121.208 120.500 0.182 0.000 2.056 12 R HA 0.137 4.478 4.340 0.001 0.000 0.227 12 R C 1.292 177.669 176.300 0.128 0.000 1.149 12 R CA 1.513 57.711 56.100 0.163 0.000 0.937 12 R CB -0.556 29.797 30.300 0.089 0.000 0.835 12 R HN 1.010 nan 8.270 nan 0.000 0.430 13 G N 0.984 109.823 108.800 0.065 0.000 2.632 13 G HA2 -0.409 3.552 3.960 0.001 0.000 0.322 13 G HA3 -0.409 3.552 3.960 0.001 0.000 0.322 13 G C 0.529 175.334 174.900 -0.158 0.000 1.326 13 G CA 0.961 46.052 45.100 -0.015 0.000 0.986 13 G HN 0.420 nan 8.290 nan 0.000 0.541 14 R N 0.763 121.081 120.500 -0.304 0.000 2.299 14 R HA 0.332 4.673 4.340 0.001 0.000 0.197 14 R C 2.692 178.696 176.300 -0.493 0.000 0.971 14 R CA 0.972 56.871 56.100 -0.335 0.000 1.030 14 R CB -0.140 30.022 30.300 -0.231 0.000 0.932 14 R HN 0.520 nan 8.270 nan 0.000 0.477 15 A N 0.453 122.804 122.820 -0.781 0.000 2.095 15 A HA -0.037 4.284 4.320 0.001 0.000 0.212 15 A C 1.800 179.261 177.584 -0.206 0.000 1.162 15 A CA 0.343 52.068 52.037 -0.519 0.000 0.753 15 A CB 0.109 18.767 19.000 -0.569 0.000 0.840 15 A HN 0.101 nan 8.150 nan 0.000 0.468 16 E N 0.319 120.450 120.200 -0.114 0.000 2.097 16 E HA -0.219 4.131 4.350 0.001 0.000 0.196 16 E C 1.577 178.123 176.600 -0.091 0.000 1.000 16 E CA 1.446 57.850 56.400 0.007 0.000 0.804 16 E CB -0.367 29.333 29.700 -0.000 0.000 0.740 16 E HN 0.504 nan 8.360 nan 0.000 0.454 17 I N 0.306 120.816 120.570 -0.100 0.000 2.163 17 I HA -0.244 3.926 4.170 0.001 0.000 0.243 17 I C 1.957 178.000 176.117 -0.123 0.000 1.085 17 I CA 1.371 62.638 61.300 -0.055 0.000 1.347 17 I CB -0.247 37.768 38.000 0.025 0.000 1.044 17 I HN 0.216 nan 8.210 nan 0.000 0.408 18 I N 0.029 120.453 120.570 -0.244 0.000 2.226 18 I HA -0.297 3.873 4.170 0.001 0.000 0.245 18 I C 2.574 178.415 176.117 -0.460 0.000 1.100 18 I CA 1.271 62.306 61.300 -0.442 0.000 1.374 18 I CB -0.546 37.190 38.000 -0.440 0.000 1.057 18 I HN 0.178 nan 8.210 nan 0.000 0.413 19 R N -0.338 120.013 120.500 -0.248 0.000 2.096 19 R HA -0.175 4.166 4.340 0.001 0.000 0.235 19 R C 2.323 178.423 176.300 -0.334 0.000 1.127 19 R CA 1.404 57.322 56.100 -0.302 0.000 0.968 19 R CB -0.410 29.791 30.300 -0.165 0.000 0.861 19 R HN 0.294 nan 8.270 nan 0.000 0.440 20 Y N 0.889 121.003 120.300 -0.310 0.000 2.200 20 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 20 Y C 2.159 178.027 175.900 -0.053 0.000 1.137 20 Y CA 0.494 58.457 58.100 -0.228 0.000 1.163 20 Y CB -0.342 37.993 38.460 -0.208 0.000 0.988 20 Y HN -0.032 nan 8.280 nan 0.000 0.518 21 I N -1.627 119.010 120.570 0.112 0.000 2.179 21 I HA -0.331 3.839 4.170 0.001 0.000 0.242 21 I C 1.974 178.068 176.117 -0.037 0.000 1.088 21 I CA 1.245 62.562 61.300 0.028 0.000 1.357 21 I CB -0.515 37.323 38.000 -0.271 0.000 1.051 21 I HN 0.037 nan 8.210 nan 0.000 0.409 22 F N 1.186 121.000 119.950 -0.225 0.000 2.126 22 F HA -0.220 4.307 4.527 0.001 0.000 0.299 22 F C 2.625 178.361 175.800 -0.108 0.000 1.096 22 F CA 1.233 59.069 58.000 -0.275 0.000 1.255 22 F CB -1.207 37.422 39.000 -0.617 0.000 0.997 22 F HN 0.017 nan 8.300 nan 0.000 0.479 23 A N -0.884 121.969 122.820 0.056 0.000 1.858 23 A HA -0.287 4.034 4.320 0.001 0.000 0.216 23 A C 2.163 179.817 177.584 0.116 0.000 1.190 23 A CA 1.723 53.784 52.037 0.040 0.000 0.617 23 A CB -1.664 17.285 19.000 -0.086 0.000 0.827 23 A HN 0.469 nan 8.150 nan 0.000 0.443 24 Y N 0.316 120.653 120.300 0.061 0.000 2.224 24 Y HA -0.080 4.470 4.550 0.000 0.000 0.289 24 Y C 1.670 177.626 175.900 0.094 0.000 1.146 24 Y CA 1.770 59.947 58.100 0.130 0.000 1.182 24 Y CB -0.103 38.553 38.460 0.327 0.000 0.983 24 Y HN 0.200 nan 8.280 nan 0.000 0.524 25 L N 0.221 121.555 121.223 0.185 0.000 2.591 25 L HA 0.029 4.369 4.340 0.001 0.000 0.228 25 L C 0.368 177.264 176.870 0.043 0.000 1.133 25 L CA 0.673 55.565 54.840 0.087 0.000 0.880 25 L CB -0.433 41.693 42.059 0.112 0.000 1.033 25 L HN 0.148 nan 8.230 nan 0.000 0.450 26 D N 1.310 121.735 120.400 0.042 0.000 2.686 26 D HA -0.230 4.410 4.640 0.001 0.000 0.235 26 D C -0.242 176.099 176.300 0.068 0.000 1.160 26 D CA 0.623 54.647 54.000 0.040 0.000 0.645 26 D CB -0.845 39.954 40.800 -0.003 0.000 1.039 26 D HN 0.253 nan 8.370 nan 0.000 0.423 27 I N 1.122 121.760 120.570 0.112 0.000 2.359 27 I HA 0.178 4.348 4.170 0.001 0.000 0.294 27 I C 0.709 176.863 176.117 0.062 0.000 0.987 27 I CA -0.968 60.400 61.300 0.114 0.000 1.225 27 I CB 1.449 39.566 38.000 0.194 0.000 1.366 27 I HN -0.065 nan 8.210 nan 0.000 0.466 28 Q N 6.138 125.968 119.800 0.050 0.000 2.293 28 Q HA 0.375 4.715 4.340 0.001 0.000 0.251 28 Q C -1.090 174.914 176.000 0.007 0.000 0.930 28 Q CA -0.143 55.668 55.803 0.015 0.000 0.893 28 Q CB 1.743 30.480 28.738 -0.001 0.000 1.215 28 Q HN 0.580 nan 8.270 nan 0.000 0.425 29 Y N -2.423 117.712 120.300 -0.276 0.000 2.656 29 Y HA 0.421 4.971 4.550 0.001 0.000 0.334 29 Y C -1.034 174.780 175.900 -0.142 0.000 1.179 29 Y CA -1.364 56.560 58.100 -0.293 0.000 1.050 29 Y CB 1.139 39.132 38.460 -0.778 0.000 1.308 29 Y HN 0.538 nan 8.280 nan 0.000 0.456 30 E N 1.618 121.776 120.200 -0.070 0.000 2.130 30 E HA 0.132 4.483 4.350 0.001 0.000 0.284 30 E C -1.244 175.375 176.600 0.033 0.000 1.018 30 E CA -0.523 55.824 56.400 -0.089 0.000 0.817 30 E CB 0.645 30.352 29.700 0.012 0.000 1.078 30 E HN 0.676 nan 8.360 nan 0.000 0.396 31 D N 3.987 124.324 120.400 -0.106 0.000 2.558 31 D HA -0.026 4.614 4.640 0.001 0.000 0.221 31 D C -0.722 175.704 176.300 0.211 0.000 1.143 31 D CA -0.073 54.009 54.000 0.137 0.000 1.010 31 D CB -0.256 40.582 40.800 0.064 0.000 1.068 31 D HN 0.453 nan 8.370 nan 0.000 0.511 32 H N 3.749 122.904 119.070 0.141 0.000 2.944 32 H HA 0.247 4.803 4.556 0.000 0.000 0.278 32 H C -0.326 175.076 175.328 0.123 0.000 1.083 32 H CA -0.295 55.820 56.048 0.111 0.000 1.479 32 H CB 0.428 30.248 29.762 0.097 0.000 1.486 32 H HN 0.223 nan 8.280 nan 0.000 0.493 33 R N 6.014 126.381 120.500 -0.222 0.000 2.387 33 R HA 0.318 4.659 4.340 0.001 0.000 0.314 33 R C -0.078 176.035 176.300 -0.312 0.000 0.958 33 R CA -0.747 55.242 56.100 -0.185 0.000 0.846 33 R CB 1.653 31.950 30.300 -0.005 0.000 1.147 33 R HN 0.573 nan 8.270 nan 0.000 0.447 34 I N -1.773 118.646 120.570 -0.252 0.000 2.577 34 I HA 0.473 4.643 4.170 0.001 0.000 0.305 34 I C -0.075 176.071 176.117 0.050 0.000 0.986 34 I CA -0.979 60.246 61.300 -0.126 0.000 1.189 34 I CB 1.588 39.540 38.000 -0.081 0.000 1.355 34 I HN 0.273 nan 8.210 nan 0.000 0.476 35 E N 3.339 123.589 120.200 0.085 0.000 2.313 35 E HA 0.127 4.477 4.350 0.001 0.000 0.272 35 E C 0.488 177.198 176.600 0.183 0.000 1.038 35 E CA -0.460 56.002 56.400 0.104 0.000 0.863 35 E CB 1.343 31.087 29.700 0.072 0.000 1.060 35 E HN 0.647 nan 8.360 nan 0.000 0.402 36 Q N 1.332 121.212 119.800 0.134 0.000 2.133 36 Q HA -0.225 4.116 4.340 0.001 0.000 0.208 36 Q C 1.766 177.901 176.000 0.225 0.000 0.991 36 Q CA 1.944 57.843 55.803 0.160 0.000 0.867 36 Q CB -0.278 28.459 28.738 -0.002 0.000 0.911 36 Q HN 0.626 nan 8.270 nan 0.000 0.417 37 A N 1.216 124.122 122.820 0.143 0.000 2.019 37 A HA -0.168 4.152 4.320 0.001 0.000 0.219 37 A C 1.397 179.065 177.584 0.139 0.000 1.164 37 A CA 1.624 53.734 52.037 0.121 0.000 0.644 37 A CB -0.159 18.887 19.000 0.077 0.000 0.805 37 A HN 0.228 nan 8.150 nan 0.000 0.449 38 D N -1.913 118.591 120.400 0.174 0.000 2.339 38 D HA -0.044 4.596 4.640 0.001 0.000 0.217 38 D C 1.387 177.828 176.300 0.235 0.000 1.050 38 D CA -0.158 53.941 54.000 0.164 0.000 0.856 38 D CB -0.318 40.571 40.800 0.147 0.000 0.922 38 D HN 0.796 nan 8.370 nan 0.000 0.518 39 W N 2.207 123.570 121.300 0.104 0.000 2.354 39 W HA -0.104 4.556 4.660 0.000 0.000 0.315 39 W C -1.289 175.281 176.519 0.085 0.000 1.206 39 W CA 0.711 58.129 57.345 0.122 0.000 1.290 39 W CB -0.940 28.688 29.460 0.281 0.000 1.152 39 W HN -0.022 nan 8.180 nan 0.000 0.489 40 P HA -0.289 nan 4.420 nan 0.000 0.216 40 P C 1.273 178.409 177.300 -0.272 0.000 1.154 40 P CA 2.864 65.780 63.100 -0.305 0.000 0.865 40 P CB -0.335 31.305 31.700 -0.100 0.000 0.789 41 E N -0.029 120.091 120.200 -0.133 0.000 2.051 41 E HA -0.162 4.189 4.350 0.001 0.000 0.192 41 E C 1.922 178.447 176.600 -0.125 0.000 0.991 41 E CA 1.408 57.752 56.400 -0.094 0.000 0.799 41 E CB -1.235 28.452 29.700 -0.022 0.000 0.748 41 E HN 0.149 nan 8.360 nan 0.000 0.449 42 I N 0.588 121.097 120.570 -0.102 0.000 2.179 42 I HA -0.251 3.920 4.170 0.001 0.000 0.242 42 I C 2.686 178.652 176.117 -0.251 0.000 1.088 42 I CA 1.489 62.751 61.300 -0.063 0.000 1.357 42 I CB -0.483 37.610 38.000 0.154 0.000 1.051 42 I HN 0.201 nan 8.210 nan 0.000 0.409 43 K N 1.359 121.326 120.400 -0.721 0.000 2.074 43 K HA -0.241 4.079 4.320 0.001 0.000 0.209 43 K C 2.230 178.595 176.600 -0.392 0.000 1.048 43 K CA 2.204 57.951 56.287 -0.899 0.000 0.926 43 K CB -0.125 31.477 32.500 -1.497 0.000 0.713 43 K HN 0.391 nan 8.250 nan 0.000 0.444 44 S N -0.407 115.107 115.700 -0.311 0.000 2.469 44 S HA -0.110 4.360 4.470 0.001 0.000 0.238 44 S C 1.708 176.226 174.600 -0.136 0.000 0.998 44 S CA 1.473 59.561 58.200 -0.188 0.000 0.957 44 S CB -0.542 62.568 63.200 -0.150 0.000 0.764 44 S HN 0.539 nan 8.310 nan 0.000 0.514 45 T N -0.767 113.713 114.554 -0.123 0.000 3.086 45 T HA 0.419 4.770 4.350 0.001 0.000 0.250 45 T C 0.345 175.000 174.700 -0.074 0.000 1.074 45 T CA -0.499 61.553 62.100 -0.081 0.000 0.988 45 T CB -0.443 68.396 68.868 -0.049 0.000 0.988 45 T HN 0.336 nan 8.240 nan 0.000 0.530 46 L N 1.719 122.891 121.223 -0.084 0.000 2.312 46 L HA 0.388 4.728 4.340 0.001 0.000 0.281 46 L C -1.301 175.484 176.870 -0.141 0.000 1.070 46 L CA -2.432 52.371 54.840 -0.062 0.000 0.805 46 L CB 1.262 43.333 42.059 0.019 0.000 1.174 46 L HN -0.125 nan 8.230 nan 0.000 0.434 47 P HA -0.196 nan 4.420 nan 0.000 0.217 47 P C 0.764 177.637 177.300 -0.713 0.000 1.158 47 P CA 1.846 64.665 63.100 -0.468 0.000 0.887 47 P CB 0.114 31.535 31.700 -0.463 0.000 0.792 48 F N -3.296 116.560 119.950 -0.157 0.000 2.682 48 F HA 0.400 4.927 4.527 0.001 0.000 0.308 48 F C 1.487 177.292 175.800 0.009 0.000 1.093 48 F CA 0.202 58.148 58.000 -0.090 0.000 1.244 48 F CB -0.222 38.689 39.000 -0.148 0.000 1.052 48 F HN -0.091 nan 8.300 nan 0.000 0.573 49 G N 1.706 110.571 108.800 0.108 0.000 2.305 49 G HA2 -0.300 3.660 3.960 0.001 0.000 0.287 49 G HA3 -0.300 3.660 3.960 0.001 0.000 0.287 49 G C 0.025 175.139 174.900 0.357 0.000 1.036 49 G CA 0.250 45.426 45.100 0.127 0.000 0.887 49 G HN 0.377 nan 8.290 nan 0.000 0.505 50 K N -0.785 119.863 120.400 0.412 0.000 2.482 50 K HA 0.748 5.068 4.320 0.001 0.000 0.257 50 K C 0.181 176.986 176.600 0.340 0.000 0.969 50 K CA -0.956 55.597 56.287 0.443 0.000 0.842 50 K CB 2.199 34.888 32.500 0.315 0.000 1.359 50 K HN 0.372 nan 8.250 nan 0.000 0.441 51 I N -1.393 119.263 120.570 0.144 0.000 2.785 51 I HA 0.588 4.759 4.170 0.001 0.000 0.302 51 I C -2.563 173.646 176.117 0.154 0.000 1.069 51 I CA -2.663 58.675 61.300 0.063 0.000 1.045 51 I CB 1.900 39.757 38.000 -0.238 0.000 1.236 51 I HN 0.375 nan 8.210 nan 0.000 0.429 52 P HA 0.400 nan 4.420 nan 0.000 0.274 52 P C -0.893 176.457 177.300 0.082 0.000 1.246 52 P CA -0.144 62.993 63.100 0.061 0.000 0.795 52 P CB 1.437 33.043 31.700 -0.156 0.000 1.006 53 I N -1.715 118.920 120.570 0.108 0.000 2.892 53 I HA 0.688 4.858 4.170 0.001 0.000 0.306 53 I C -1.289 174.895 176.117 0.111 0.000 1.078 53 I CA -1.549 59.826 61.300 0.125 0.000 1.032 53 I CB 2.225 40.319 38.000 0.156 0.000 1.229 53 I HN 0.104 nan 8.210 nan 0.000 0.435 54 L N 3.015 124.297 121.223 0.099 0.000 2.406 54 L HA 0.534 4.874 4.340 0.001 0.000 0.272 54 L C -0.878 176.074 176.870 0.135 0.000 0.980 54 L CA 0.098 55.017 54.840 0.133 0.000 0.831 54 L CB 1.836 43.961 42.059 0.109 0.000 1.253 54 L HN 0.685 nan 8.230 nan 0.000 0.406 55 E N 3.812 124.106 120.200 0.157 0.000 2.200 55 E HA 0.520 4.871 4.350 0.001 0.000 0.283 55 E C -1.181 175.502 176.600 0.139 0.000 1.015 55 E CA -0.531 55.938 56.400 0.115 0.000 0.819 55 E CB 1.906 31.656 29.700 0.084 0.000 1.081 55 E HN 0.426 nan 8.360 nan 0.000 0.397 56 V N 4.245 124.204 119.914 0.076 0.000 2.357 56 V HA 0.083 4.203 4.120 0.001 0.000 0.281 56 V C -0.625 175.437 176.094 -0.053 0.000 1.015 56 V CA -0.778 61.524 62.300 0.003 0.000 0.827 56 V CB 1.172 33.047 31.823 0.086 0.000 1.018 56 V HN 0.779 nan 8.190 nan 0.000 0.432 57 D N 4.328 124.671 120.400 -0.095 0.000 2.689 57 D HA -0.195 4.446 4.640 0.001 0.000 0.237 57 D C 1.382 177.662 176.300 -0.034 0.000 1.148 57 D CA 1.804 55.762 54.000 -0.070 0.000 0.656 57 D CB -1.054 39.702 40.800 -0.074 0.000 1.050 57 D HN 1.369 nan 8.370 nan 0.000 0.426 58 G N -0.989 107.799 108.800 -0.020 0.000 2.179 58 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 58 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 58 G C 0.263 175.163 174.900 -0.000 0.000 0.977 58 G CA 0.358 45.453 45.100 -0.008 0.000 0.641 58 G HN 0.558 nan 8.290 nan 0.000 0.533 59 L N 2.165 123.388 121.223 0.000 0.000 2.282 59 L HA 0.653 4.994 4.340 0.001 0.000 0.288 59 L C 0.131 177.011 176.870 0.017 0.000 1.033 59 L CA -0.509 54.333 54.840 0.004 0.000 0.807 59 L CB 1.361 43.416 42.059 -0.007 0.000 1.209 59 L HN 0.075 nan 8.230 nan 0.000 0.423 60 T N 6.155 120.728 114.554 0.031 0.000 2.780 60 T HA 0.454 4.805 4.350 0.001 0.000 0.294 60 T C -0.108 174.634 174.700 0.071 0.000 0.949 60 T CA -0.208 61.926 62.100 0.057 0.000 1.074 60 T CB 0.537 69.443 68.868 0.064 0.000 0.910 60 T HN 0.368 nan 8.240 nan 0.000 0.501 61 L N 4.088 125.348 121.223 0.062 0.000 2.334 61 L HA 0.668 5.008 4.340 0.001 0.000 0.273 61 L C 0.201 177.148 176.870 0.127 0.000 1.013 61 L CA -1.121 53.742 54.840 0.038 0.000 0.816 61 L CB 1.561 43.553 42.059 -0.111 0.000 1.278 61 L HN 0.867 nan 8.230 nan 0.000 0.431 62 H N 0.044 119.109 119.070 -0.008 0.000 2.908 62 H HA 0.596 5.153 4.556 0.001 0.000 0.350 62 H C -1.440 173.866 175.328 -0.035 0.000 1.217 62 H CA -0.888 55.169 56.048 0.014 0.000 1.168 62 H CB 1.380 31.198 29.762 0.092 0.000 1.891 62 H HN 0.379 nan 8.280 nan 0.000 0.566 63 Q N 0.438 120.181 119.800 -0.095 0.000 2.584 63 Q HA -0.157 4.183 4.340 0.001 0.000 0.235 63 Q C 1.053 176.964 176.000 -0.148 0.000 1.360 63 Q CA 0.693 56.405 55.803 -0.151 0.000 0.626 63 Q CB -1.093 27.469 28.738 -0.292 0.000 0.753 63 Q HN 1.110 nan 8.270 nan 0.000 0.316 64 S N 1.739 117.371 115.700 -0.114 0.000 2.374 64 S HA -0.190 4.280 4.470 0.001 0.000 0.227 64 S C 1.645 176.127 174.600 -0.197 0.000 1.037 64 S CA 1.729 59.832 58.200 -0.162 0.000 1.024 64 S CB -0.079 63.027 63.200 -0.157 0.000 0.861 64 S HN 0.618 nan 8.310 nan 0.000 0.456 65 L N 1.038 122.169 121.223 -0.152 0.000 2.179 65 L HA 0.136 4.477 4.340 0.001 0.000 0.208 65 L C 3.179 179.951 176.870 -0.164 0.000 1.096 65 L CA 0.856 55.620 54.840 -0.126 0.000 0.779 65 L CB -0.837 41.208 42.059 -0.023 0.000 0.922 65 L HN 0.475 nan 8.230 nan 0.000 0.443 66 A N 0.568 123.290 122.820 -0.163 0.000 1.930 66 A HA -0.132 4.189 4.320 0.001 0.000 0.217 66 A C 2.201 179.669 177.584 -0.194 0.000 1.175 66 A CA 1.316 53.252 52.037 -0.169 0.000 0.627 66 A CB -0.485 18.391 19.000 -0.207 0.000 0.815 66 A HN 0.333 nan 8.150 nan 0.000 0.443 67 I N -0.406 120.028 120.570 -0.227 0.000 2.233 67 I HA -0.206 3.965 4.170 0.001 0.000 0.243 67 I C 2.961 178.885 176.117 -0.321 0.000 1.093 67 I CA 0.913 62.079 61.300 -0.223 0.000 1.380 67 I CB -0.369 37.498 38.000 -0.222 0.000 1.067 67 I HN 0.328 nan 8.210 nan 0.000 0.413 68 A N 1.227 123.761 122.820 -0.477 0.000 1.940 68 A HA -0.216 4.104 4.320 0.001 0.000 0.219 68 A C 2.389 179.365 177.584 -1.014 0.000 1.176 68 A CA 1.596 53.156 52.037 -0.794 0.000 0.631 68 A CB -0.589 17.840 19.000 -0.951 0.000 0.814 68 A HN 0.356 nan 8.150 nan 0.000 0.446 69 R N -2.254 117.781 120.500 -0.775 0.000 2.092 69 R HA -0.113 4.227 4.340 0.001 0.000 0.231 69 R C 2.171 178.278 176.300 -0.322 0.000 1.119 69 R CA 1.457 57.237 56.100 -0.533 0.000 0.970 69 R CB -0.574 29.618 30.300 -0.180 0.000 0.864 69 R HN 0.706 nan 8.270 nan 0.000 0.440 70 Y N 1.961 122.058 120.300 -0.337 0.000 2.114 70 Y HA -0.178 4.372 4.550 0.001 0.000 0.284 70 Y C 1.918 177.667 175.900 -0.253 0.000 1.143 70 Y CA 1.522 59.482 58.100 -0.234 0.000 1.135 70 Y CB -0.286 38.063 38.460 -0.186 0.000 0.980 70 Y HN -0.092 nan 8.280 nan 0.000 0.499 71 L N -0.309 120.691 121.223 -0.372 0.000 2.217 71 L HA -0.129 4.211 4.340 0.001 0.000 0.211 71 L C 2.263 178.874 176.870 -0.432 0.000 1.107 71 L CA 1.672 56.235 54.840 -0.462 0.000 0.783 71 L CB -0.795 40.951 42.059 -0.521 0.000 0.919 71 L HN 0.403 nan 8.230 nan 0.000 0.442 72 T N -3.870 110.395 114.554 -0.482 0.000 3.081 72 T HA -0.007 4.344 4.350 0.001 0.000 0.250 72 T C 0.865 175.408 174.700 -0.261 0.000 1.100 72 T CA -0.275 61.582 62.100 -0.405 0.000 1.038 72 T CB 0.007 68.496 68.868 -0.631 0.000 0.962 72 T HN 0.034 nan 8.240 nan 0.000 0.516 73 K N 2.237 122.477 120.400 -0.267 0.000 2.447 73 K HA 0.042 4.362 4.320 0.001 0.000 0.281 73 K C -0.137 176.374 176.600 -0.149 0.000 1.031 73 K CA 0.064 56.244 56.287 -0.178 0.000 1.019 73 K CB -0.014 32.374 32.500 -0.187 0.000 0.918 73 K HN 0.148 nan 8.250 nan 0.000 0.476 74 N N 1.578 120.222 118.700 -0.094 0.000 2.754 74 N HA -0.169 4.572 4.740 0.001 0.000 0.248 74 N C -0.894 174.575 175.510 -0.067 0.000 1.093 74 N CA 1.594 54.600 53.050 -0.072 0.000 0.699 74 N CB -1.619 36.825 38.487 -0.072 0.000 1.016 74 N HN 0.853 nan 8.380 nan 0.000 0.552 75 T N -4.147 110.366 114.554 -0.067 0.000 2.887 75 T HA 0.406 4.756 4.350 0.001 0.000 0.292 75 T C 0.884 175.565 174.700 -0.032 0.000 1.087 75 T CA -0.403 61.672 62.100 -0.042 0.000 1.009 75 T CB 1.979 70.818 68.868 -0.048 0.000 1.203 75 T HN 0.010 nan 8.240 nan 0.000 0.518 76 D N 0.234 120.633 120.400 -0.002 0.000 2.392 76 D HA -0.051 4.590 4.640 0.001 0.000 0.228 76 D C 1.453 177.696 176.300 -0.095 0.000 1.003 76 D CA 0.337 54.324 54.000 -0.021 0.000 0.917 76 D CB -0.119 40.697 40.800 0.027 0.000 0.890 76 D HN 0.501 nan 8.370 nan 0.000 0.532 77 L N 0.062 121.216 121.223 -0.116 0.000 2.509 77 L HA 0.216 4.556 4.340 0.001 0.000 0.222 77 L C 1.523 178.376 176.870 -0.028 0.000 1.123 77 L CA -0.135 54.580 54.840 -0.209 0.000 0.856 77 L CB -0.042 41.840 42.059 -0.295 0.000 0.985 77 L HN 0.001 nan 8.230 nan 0.000 0.456 78 A N -0.089 122.729 122.820 -0.004 0.000 2.272 78 A HA 0.548 4.869 4.320 0.001 0.000 0.275 78 A C 0.611 178.201 177.584 0.011 0.000 1.096 78 A CA 0.117 52.196 52.037 0.070 0.000 0.822 78 A CB 0.035 19.049 19.000 0.022 0.000 1.088 78 A HN 0.184 nan 8.150 nan 0.000 0.495 79 G N -0.455 108.359 108.800 0.023 0.000 2.544 79 G HA2 0.283 4.244 3.960 0.001 0.000 0.242 79 G HA3 0.283 4.244 3.960 0.001 0.000 0.242 79 G C 0.296 175.193 174.900 -0.004 0.000 1.247 79 G CA -0.393 44.707 45.100 -0.001 0.000 0.840 79 G HN 0.662 nan 8.290 nan 0.000 0.578 80 N N -0.673 118.023 118.700 -0.007 0.000 2.512 80 N HA 0.001 4.741 4.740 0.001 0.000 0.183 80 N C 1.084 176.596 175.510 0.003 0.000 1.073 80 N CA 1.167 54.213 53.050 -0.006 0.000 0.911 80 N CB 0.167 38.649 38.487 -0.008 0.000 0.964 80 N HN 0.734 nan 8.380 nan 0.000 0.447 81 T N -4.075 110.485 114.554 0.011 0.000 2.812 81 T HA 0.347 4.698 4.350 0.001 0.000 0.294 81 T C 0.776 175.483 174.700 0.011 0.000 1.159 81 T CA -0.772 61.335 62.100 0.012 0.000 1.008 81 T CB 1.861 70.740 68.868 0.020 0.000 1.289 81 T HN -0.178 nan 8.240 nan 0.000 0.514 82 E N -0.082 120.121 120.200 0.004 0.000 2.085 82 E HA -0.148 4.202 4.350 0.001 0.000 0.194 82 E C 1.864 178.456 176.600 -0.014 0.000 0.994 82 E CA 1.297 57.694 56.400 -0.005 0.000 0.801 82 E CB -0.163 29.532 29.700 -0.008 0.000 0.743 82 E HN 0.605 nan 8.360 nan 0.000 0.453 83 M N 0.670 120.269 119.600 -0.003 0.000 2.200 83 M HA -0.153 4.327 4.480 0.001 0.000 0.265 83 M C 1.846 178.160 176.300 0.023 0.000 1.066 83 M CA 1.395 56.684 55.300 -0.019 0.000 1.127 83 M CB 0.193 32.807 32.600 0.024 0.000 1.379 83 M HN 0.011 nan 8.290 nan 0.000 0.420 84 E N -0.130 120.122 120.200 0.085 0.000 2.077 84 E HA -0.245 4.105 4.350 0.001 0.000 0.193 84 E C 1.981 178.621 176.600 0.067 0.000 0.989 84 E CA 1.375 57.852 56.400 0.129 0.000 0.800 84 E CB -0.120 29.624 29.700 0.074 0.000 0.746 84 E HN 0.659 nan 8.360 nan 0.000 0.452 85 Q N 0.021 119.834 119.800 0.022 0.000 2.096 85 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 85 Q C 2.426 178.412 176.000 -0.022 0.000 0.982 85 Q CA 1.466 57.276 55.803 0.012 0.000 0.850 85 Q CB -0.356 28.390 28.738 0.014 0.000 0.901 85 Q HN 0.331 nan 8.270 nan 0.000 0.422 86 C N 0.407 119.663 119.300 -0.074 0.000 2.429 86 C HA -0.163 4.298 4.460 0.001 0.000 0.277 86 C C 2.485 177.368 174.990 -0.179 0.000 1.262 86 C CA 0.737 59.665 59.018 -0.150 0.000 1.733 86 C CB -0.935 26.665 27.740 -0.233 0.000 2.010 86 C HN 0.537 nan 8.230 nan 0.000 0.483 87 H N -0.407 118.652 119.070 -0.019 0.000 2.389 87 H HA -0.041 4.515 4.556 -0.000 0.000 0.299 87 H C 2.379 177.659 175.328 -0.079 0.000 1.081 87 H CA 1.798 57.836 56.048 -0.016 0.000 1.345 87 H CB -0.597 29.205 29.762 0.066 0.000 1.393 87 H HN 0.405 nan 8.280 nan 0.000 0.520 88 V N 1.500 121.412 119.914 -0.004 0.000 2.255 88 V HA -0.241 3.879 4.120 0.001 0.000 0.247 88 V C 2.069 177.985 176.094 -0.296 0.000 1.051 88 V CA 2.102 64.287 62.300 -0.192 0.000 1.018 88 V CB -0.330 31.359 31.823 -0.224 0.000 0.641 88 V HN 0.338 nan 8.190 nan 0.000 0.445 89 D N 0.075 120.367 120.400 -0.180 0.000 2.144 89 D HA -0.111 4.530 4.640 0.001 0.000 0.199 89 D C 2.154 178.377 176.300 -0.128 0.000 0.984 89 D CA 1.595 55.509 54.000 -0.143 0.000 0.834 89 D CB -0.262 40.516 40.800 -0.037 0.000 0.955 89 D HN 0.459 nan 8.370 nan 0.000 0.465 90 A N 0.714 123.469 122.820 -0.108 0.000 1.929 90 A HA -0.099 4.221 4.320 0.001 0.000 0.216 90 A C 2.142 179.656 177.584 -0.116 0.000 1.176 90 A CA 0.630 52.612 52.037 -0.092 0.000 0.628 90 A CB -0.299 18.654 19.000 -0.077 0.000 0.816 90 A HN 0.094 nan 8.150 nan 0.000 0.444 91 I N -0.131 120.346 120.570 -0.155 0.000 2.252 91 I HA -0.146 4.024 4.170 0.001 0.000 0.245 91 I C 2.531 178.602 176.117 -0.076 0.000 1.102 91 I CA 0.998 62.193 61.300 -0.174 0.000 1.385 91 I CB -1.282 36.600 38.000 -0.197 0.000 1.064 91 I HN 0.120 nan 8.210 nan 0.000 0.414 92 V N 1.280 121.115 119.914 -0.132 0.000 2.287 92 V HA -0.300 3.821 4.120 0.001 0.000 0.248 92 V C 2.201 178.342 176.094 0.078 0.000 1.053 92 V CA 2.074 64.343 62.300 -0.053 0.000 1.027 92 V CB -0.665 30.890 31.823 -0.445 0.000 0.646 92 V HN 0.320 nan 8.190 nan 0.000 0.447 93 D N -0.461 119.939 120.400 0.000 0.000 2.144 93 D HA -0.128 4.513 4.640 0.001 0.000 0.199 93 D C 2.280 178.621 176.300 0.069 0.000 0.984 93 D CA 1.693 55.718 54.000 0.040 0.000 0.834 93 D CB -0.355 40.447 40.800 0.002 0.000 0.955 93 D HN 0.398 nan 8.370 nan 0.000 0.465 94 T N 0.657 115.232 114.554 0.035 0.000 2.777 94 T HA -0.027 4.323 4.350 0.001 0.000 0.266 94 T C 2.179 176.948 174.700 0.115 0.000 1.040 94 T CA 0.455 62.577 62.100 0.037 0.000 1.141 94 T CB -0.149 68.693 68.868 -0.044 0.000 0.868 94 T HN 0.111 nan 8.240 nan 0.000 0.444 95 L N 0.645 121.956 121.223 0.147 0.000 2.056 95 L HA -0.095 4.246 4.340 0.001 0.000 0.207 95 L C 2.518 179.540 176.870 0.254 0.000 1.078 95 L CA 1.396 56.359 54.840 0.204 0.000 0.749 95 L CB -0.440 41.723 42.059 0.174 0.000 0.901 95 L HN 0.218 nan 8.230 nan 0.000 0.433 96 D N -0.152 120.434 120.400 0.311 0.000 2.117 96 D HA -0.207 4.433 4.640 0.001 0.000 0.197 96 D C 1.717 178.149 176.300 0.219 0.000 0.987 96 D CA 1.124 55.308 54.000 0.307 0.000 0.829 96 D CB 0.106 41.078 40.800 0.286 0.000 0.961 96 D HN 0.186 nan 8.370 nan 0.000 0.460 97 D N -0.689 119.821 120.400 0.183 0.000 2.149 97 D HA -0.178 4.463 4.640 0.001 0.000 0.198 97 D C 1.689 178.101 176.300 0.188 0.000 0.990 97 D CA 0.605 54.695 54.000 0.150 0.000 0.839 97 D CB -0.393 40.476 40.800 0.115 0.000 0.948 97 D HN 0.282 nan 8.370 nan 0.000 0.460 98 F N 1.110 121.115 119.950 0.092 0.000 2.098 98 F HA -0.117 4.411 4.527 0.000 0.000 0.294 98 F C 2.164 178.083 175.800 0.198 0.000 1.107 98 F CA 1.006 59.062 58.000 0.094 0.000 1.234 98 F CB -0.240 38.824 39.000 0.107 0.000 1.002 98 F HN -0.210 nan 8.300 nan 0.000 0.472 99 M N -0.092 119.590 119.600 0.136 0.000 2.149 99 M HA -0.178 4.302 4.480 0.001 0.000 0.261 99 M C 2.232 178.746 176.300 0.357 0.000 1.064 99 M CA 1.361 56.797 55.300 0.228 0.000 1.102 99 M CB -1.887 30.847 32.600 0.223 0.000 1.369 99 M HN 0.102 nan 8.290 nan 0.000 0.408 100 S N -0.104 115.731 115.700 0.224 0.000 2.469 100 S HA -0.107 4.363 4.470 0.001 0.000 0.238 100 S C 2.073 176.708 174.600 0.059 0.000 0.998 100 S CA 0.793 59.117 58.200 0.206 0.000 0.957 100 S CB -0.472 62.815 63.200 0.143 0.000 0.764 100 S HN 0.518 nan 8.310 nan 0.000 0.514 101 C N 0.699 119.924 119.300 -0.126 0.000 2.446 101 C HA 0.147 4.608 4.460 0.001 0.000 0.279 101 C C 0.922 175.585 174.990 -0.546 0.000 1.366 101 C CA -0.485 58.333 59.018 -0.333 0.000 1.763 101 C CB -1.346 26.125 27.740 -0.449 0.000 1.929 101 C HN 0.427 nan 8.230 nan 0.000 0.509 102 F N 2.738 122.264 119.950 -0.705 0.000 2.538 102 F HA 0.200 4.727 4.527 0.000 0.000 0.371 102 F C -1.463 173.796 175.800 -0.901 0.000 1.087 102 F CA -1.724 55.546 58.000 -1.218 0.000 1.250 102 F CB 0.063 37.725 39.000 -2.231 0.000 1.110 102 F HN 0.077 nan 8.300 nan 0.000 0.570 103 P HA 0.034 nan 4.420 nan 0.000 0.225 103 P C 0.040 177.377 177.300 0.061 0.000 1.830 103 P CA -0.167 62.869 63.100 -0.107 0.000 1.051 103 P CB -0.282 31.395 31.700 -0.038 0.000 1.929 104 W N 2.404 123.829 121.300 0.210 0.000 2.350 104 W HA -0.096 4.564 4.660 0.000 0.000 0.289 104 W C 2.064 178.662 176.519 0.131 0.000 1.215 104 W CA 1.026 58.505 57.345 0.225 0.000 1.236 104 W CB -0.790 28.761 29.460 0.152 0.000 1.130 104 W HN 0.272 nan 8.180 nan 0.000 0.541 105 A N -0.210 122.789 122.820 0.298 0.000 2.387 105 A HA 0.135 4.455 4.320 0.001 0.000 0.234 105 A C 0.380 178.039 177.584 0.127 0.000 1.253 105 A CA -0.181 51.967 52.037 0.184 0.000 0.894 105 A CB -0.450 18.660 19.000 0.184 0.000 0.963 105 A HN 0.005 nan 8.150 nan 0.000 0.508 106 E N 0.653 120.925 120.200 0.119 0.000 2.480 106 E HA 0.090 4.440 4.350 0.001 0.000 0.258 106 E C 0.664 177.296 176.600 0.054 0.000 0.984 106 E CA 0.537 56.984 56.400 0.077 0.000 0.930 106 E CB 0.614 30.356 29.700 0.070 0.000 0.936 106 E HN 0.237 nan 8.360 nan 0.000 0.466 107 K N 2.828 123.254 120.400 0.044 0.000 2.137 107 K HA 0.083 4.403 4.320 0.001 0.000 0.202 107 K C 0.010 176.621 176.600 0.018 0.000 1.052 107 K CA 0.715 57.020 56.287 0.031 0.000 0.961 107 K CB 0.185 32.705 32.500 0.034 0.000 0.741 107 K HN 0.346 nan 8.250 nan 0.000 0.452 108 K N 1.640 122.050 120.400 0.018 0.000 2.363 108 K HA -0.027 4.293 4.320 0.001 0.000 0.289 108 K C 0.666 177.268 176.600 0.003 0.000 1.063 108 K CA -0.033 56.261 56.287 0.011 0.000 0.967 108 K CB 0.998 33.505 32.500 0.013 0.000 0.987 108 K HN -0.031 nan 8.250 nan 0.000 0.473 109 Q N 2.948 122.744 119.800 -0.006 0.000 2.084 109 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 109 Q C 1.335 177.323 176.000 -0.021 0.000 0.978 109 Q CA 2.277 58.067 55.803 -0.022 0.000 0.844 109 Q CB 0.083 28.806 28.738 -0.025 0.000 0.898 109 Q HN 0.724 nan 8.270 nan 0.000 0.426 110 D N -1.139 119.256 120.400 -0.008 0.000 2.144 110 D HA -0.120 4.521 4.640 0.001 0.000 0.200 110 D C 1.728 178.030 176.300 0.003 0.000 0.978 110 D CA 1.248 55.246 54.000 -0.003 0.000 0.833 110 D CB -0.608 40.193 40.800 0.002 0.000 0.961 110 D HN 0.247 nan 8.370 nan 0.000 0.470 111 V N 0.586 120.504 119.914 0.007 0.000 2.427 111 V HA -0.182 3.938 4.120 0.001 0.000 0.248 111 V C 2.678 178.785 176.094 0.022 0.000 1.051 111 V CA 1.671 63.979 62.300 0.013 0.000 1.048 111 V CB -0.679 31.152 31.823 0.013 0.000 0.666 111 V HN 0.228 nan 8.190 nan 0.000 0.456 112 K N 0.847 121.259 120.400 0.020 0.000 2.001 112 K HA -0.231 4.089 4.320 0.001 0.000 0.208 112 K C 2.277 178.917 176.600 0.067 0.000 1.048 112 K CA 1.930 58.245 56.287 0.047 0.000 0.932 112 K CB -0.168 32.325 32.500 -0.011 0.000 0.715 112 K HN 0.738 nan 8.250 nan 0.000 0.437 113 E N 0.184 120.368 120.200 -0.027 0.000 2.106 113 E HA -0.284 4.067 4.350 0.001 0.000 0.192 113 E C 2.107 178.732 176.600 0.042 0.000 0.984 113 E CA 1.118 57.500 56.400 -0.031 0.000 0.806 113 E CB -0.227 29.440 29.700 -0.055 0.000 0.750 113 E HN 0.275 nan 8.360 nan 0.000 0.458 114 Q N 0.991 120.808 119.800 0.028 0.000 2.061 114 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 114 Q C 2.153 178.158 176.000 0.009 0.000 0.984 114 Q CA 2.059 57.874 55.803 0.020 0.000 0.846 114 Q CB -0.248 28.501 28.738 0.019 0.000 0.902 114 Q HN 0.383 nan 8.270 nan 0.000 0.421 115 M N -0.956 118.655 119.600 0.018 0.000 2.086 115 M HA -0.072 4.409 4.480 0.001 0.000 0.261 115 M C 1.426 177.654 176.300 -0.120 0.000 1.067 115 M CA 1.468 56.736 55.300 -0.053 0.000 1.116 115 M CB -0.272 32.298 32.600 -0.049 0.000 1.348 115 M HN 0.307 nan 8.290 nan 0.000 0.407 116 F N 0.616 120.441 119.950 -0.209 0.000 2.069 116 F HA -0.284 4.243 4.527 0.001 0.000 0.298 116 F C 2.274 177.975 175.800 -0.165 0.000 1.113 116 F CA 1.663 59.547 58.000 -0.193 0.000 1.214 116 F CB -1.020 37.825 39.000 -0.259 0.000 0.978 116 F HN 0.248 nan 8.300 nan 0.000 0.474 117 N N 0.415 119.139 118.700 0.041 0.000 2.061 117 N HA -0.194 4.546 4.740 0.001 0.000 0.193 117 N C 1.792 177.135 175.510 -0.278 0.000 1.030 117 N CA 1.686 54.694 53.050 -0.070 0.000 0.856 117 N CB -0.658 37.796 38.487 -0.054 0.000 1.023 117 N HN 0.419 nan 8.380 nan 0.000 0.424 118 E N 0.639 120.654 120.200 -0.309 0.000 2.038 118 E HA -0.139 4.212 4.350 0.001 0.000 0.195 118 E C 2.186 178.555 176.600 -0.385 0.000 1.000 118 E CA 0.906 57.009 56.400 -0.494 0.000 0.803 118 E CB -0.248 29.404 29.700 -0.079 0.000 0.750 118 E HN 0.265 nan 8.360 nan 0.000 0.448 119 L N 0.530 121.582 121.223 -0.285 0.000 2.046 119 L HA -0.216 4.125 4.340 0.001 0.000 0.208 119 L C 2.482 179.369 176.870 0.030 0.000 1.077 119 L CA 0.914 55.611 54.840 -0.238 0.000 0.747 119 L CB -0.316 41.219 42.059 -0.874 0.000 0.896 119 L HN 0.154 nan 8.230 nan 0.000 0.432 120 L N -1.204 120.034 121.223 0.026 0.000 2.056 120 L HA -0.160 4.180 4.340 0.001 0.000 0.207 120 L C 2.537 179.435 176.870 0.047 0.000 1.078 120 L CA 1.435 56.376 54.840 0.168 0.000 0.749 120 L CB -0.673 41.486 42.059 0.167 0.000 0.901 120 L HN 0.228 nan 8.230 nan 0.000 0.433 121 T N -1.722 112.750 114.554 -0.137 0.000 2.851 121 T HA -0.095 4.255 4.350 0.001 0.000 0.262 121 T C 1.580 176.273 174.700 -0.012 0.000 1.043 121 T CA 1.199 63.201 62.100 -0.163 0.000 1.140 121 T CB -0.187 68.459 68.868 -0.370 0.000 0.872 121 T HN 0.313 nan 8.240 nan 0.000 0.446 122 Y N 0.698 121.035 120.300 0.062 0.000 2.503 122 Y HA 0.238 4.788 4.550 0.000 0.000 0.277 122 Y C 2.182 178.157 175.900 0.124 0.000 1.102 122 Y CA -0.183 57.962 58.100 0.076 0.000 1.261 122 Y CB 0.089 38.583 38.460 0.056 0.000 1.096 122 Y HN 0.131 nan 8.280 nan 0.000 0.546 123 N N 0.094 118.924 118.700 0.217 0.000 2.545 123 N HA 0.075 4.815 4.740 0.001 0.000 0.190 123 N C 1.837 177.276 175.510 -0.118 0.000 1.043 123 N CA 0.911 54.048 53.050 0.145 0.000 0.879 123 N CB -0.404 38.215 38.487 0.220 0.000 1.210 123 N HN 0.189 nan 8.380 nan 0.000 0.437 124 A N 1.757 124.494 122.820 -0.139 0.000 1.892 124 A HA -0.065 4.255 4.320 0.001 0.000 0.218 124 A C -0.347 177.119 177.584 -0.197 0.000 1.188 124 A CA 1.613 53.464 52.037 -0.310 0.000 0.631 124 A CB -1.586 17.469 19.000 0.091 0.000 0.822 124 A HN 0.183 nan 8.150 nan 0.000 0.447 125 P HA -0.166 nan 4.420 nan 0.000 0.217 125 P C 1.041 178.204 177.300 -0.228 0.000 1.148 125 P CA 1.403 64.412 63.100 -0.152 0.000 0.828 125 P CB -0.214 31.369 31.700 -0.196 0.000 0.783 126 H N -1.530 117.495 119.070 -0.076 0.000 2.395 126 H HA -0.003 4.554 4.556 0.001 0.000 0.299 126 H C 1.919 177.163 175.328 -0.141 0.000 1.070 126 H CA 0.840 56.839 56.048 -0.082 0.000 1.356 126 H CB -0.774 28.948 29.762 -0.067 0.000 1.401 126 H HN 0.076 nan 8.280 nan 0.000 0.524 127 L N 0.684 121.830 121.223 -0.129 0.000 2.046 127 L HA -0.160 4.181 4.340 0.001 0.000 0.208 127 L C 2.129 178.881 176.870 -0.196 0.000 1.077 127 L CA 1.317 56.039 54.840 -0.196 0.000 0.747 127 L CB -0.456 41.387 42.059 -0.360 0.000 0.896 127 L HN 0.035 nan 8.230 nan 0.000 0.432 128 M N -1.046 118.419 119.600 -0.225 0.000 2.108 128 M HA -0.191 4.289 4.480 0.001 0.000 0.261 128 M C 2.262 178.256 176.300 -0.509 0.000 1.066 128 M CA 1.479 56.544 55.300 -0.391 0.000 1.107 128 M CB -1.525 30.825 32.600 -0.417 0.000 1.356 128 M HN 0.350 nan 8.290 nan 0.000 0.406 129 Q N 0.617 120.260 119.800 -0.262 0.000 2.050 129 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 129 Q C 1.738 177.697 176.000 -0.070 0.000 0.980 129 Q CA 1.568 57.327 55.803 -0.073 0.000 0.840 129 Q CB -0.476 28.293 28.738 0.050 0.000 0.898 129 Q HN 0.504 nan 8.270 nan 0.000 0.424 130 D N 0.063 120.419 120.400 -0.072 0.000 2.117 130 D HA -0.130 4.511 4.640 0.001 0.000 0.197 130 D C 1.975 178.231 176.300 -0.074 0.000 0.987 130 D CA 0.514 54.482 54.000 -0.054 0.000 0.829 130 D CB -0.106 40.656 40.800 -0.063 0.000 0.961 130 D HN 0.093 nan 8.370 nan 0.000 0.460 131 L N 1.216 122.340 121.223 -0.166 0.000 2.017 131 L HA -0.144 4.196 4.340 0.001 0.000 0.208 131 L C 2.010 178.777 176.870 -0.172 0.000 1.073 131 L CA 1.562 56.271 54.840 -0.219 0.000 0.745 131 L CB -1.004 40.797 42.059 -0.430 0.000 0.894 131 L HN 0.006 nan 8.230 nan 0.000 0.432 132 D N -1.120 119.156 120.400 -0.207 0.000 2.084 132 D HA -0.173 4.468 4.640 0.001 0.000 0.194 132 D C 1.926 178.198 176.300 -0.047 0.000 0.990 132 D CA 1.831 55.758 54.000 -0.121 0.000 0.826 132 D CB 0.157 40.938 40.800 -0.031 0.000 0.971 132 D HN 0.248 nan 8.370 nan 0.000 0.453 133 T N -0.468 114.077 114.554 -0.015 0.000 2.684 133 T HA -0.221 4.129 4.350 0.001 0.000 0.267 133 T C 1.748 176.445 174.700 -0.005 0.000 1.036 133 T CA 1.459 63.558 62.100 -0.002 0.000 1.148 133 T CB -0.707 68.171 68.868 0.016 0.000 0.863 133 T HN 0.286 nan 8.240 nan 0.000 0.436 134 Y N 1.647 121.886 120.300 -0.102 0.000 2.165 134 Y HA -0.143 4.407 4.550 0.000 0.000 0.286 134 Y C 2.136 177.965 175.900 -0.117 0.000 1.155 134 Y CA 0.948 58.983 58.100 -0.108 0.000 1.164 134 Y CB -0.554 37.834 38.460 -0.118 0.000 0.978 134 Y HN 0.106 nan 8.280 nan 0.000 0.513 135 L N 0.448 121.590 121.223 -0.135 0.000 2.079 135 L HA 0.039 4.379 4.340 0.001 0.000 0.210 135 L C 1.890 178.623 176.870 -0.227 0.000 1.081 135 L CA 1.767 56.483 54.840 -0.207 0.000 0.752 135 L CB -1.350 40.626 42.059 -0.138 0.000 0.896 135 L HN 0.595 nan 8.230 nan 0.000 0.433 136 G N -0.884 107.814 108.800 -0.169 0.000 2.660 136 G HA2 -0.393 3.567 3.960 0.001 0.000 0.321 136 G HA3 -0.393 3.567 3.960 0.001 0.000 0.321 136 G C 0.841 175.673 174.900 -0.113 0.000 1.246 136 G CA 0.303 45.322 45.100 -0.136 0.000 1.000 136 G HN 0.999 nan 8.290 nan 0.000 0.550 137 G N 0.175 108.908 108.800 -0.111 0.000 3.502 137 G HA2 0.486 4.446 3.960 0.001 0.000 0.267 137 G HA3 0.486 4.446 3.960 0.001 0.000 0.267 137 G C 0.752 175.593 174.900 -0.099 0.000 1.090 137 G CA 0.473 45.518 45.100 -0.091 0.000 0.795 137 G HN 0.618 nan 8.290 nan 0.000 0.535 138 R N -0.182 120.246 120.500 -0.120 0.000 2.637 138 R HA 0.265 4.605 4.340 0.001 0.000 0.269 138 R C 0.828 177.047 176.300 -0.135 0.000 1.089 138 R CA -0.306 55.731 56.100 -0.105 0.000 1.177 138 R CB 1.094 31.334 30.300 -0.100 0.000 1.091 138 R HN 0.187 nan 8.270 nan 0.000 0.540 139 E N 0.355 120.461 120.200 -0.157 0.000 2.170 139 E HA -0.029 4.321 4.350 0.001 0.000 0.191 139 E C -0.474 175.775 176.600 -0.586 0.000 0.981 139 E CA 0.697 56.862 56.400 -0.390 0.000 0.830 139 E CB 0.371 29.838 29.700 -0.389 0.000 0.775 139 E HN 0.339 nan 8.360 nan 0.000 0.470 140 W N -0.965 120.325 121.300 -0.018 0.000 2.902 140 W HA 0.347 5.007 4.660 0.000 0.000 0.346 140 W C 0.665 177.161 176.519 -0.038 0.000 1.139 140 W CA -0.797 56.545 57.345 -0.006 0.000 1.139 140 W CB 0.541 30.002 29.460 0.002 0.000 1.439 140 W HN -0.191 nan 8.180 nan 0.000 0.558 141 L N 1.145 122.518 121.223 0.250 0.000 2.042 141 L HA -0.086 4.255 4.340 0.001 0.000 0.210 141 L C 0.280 177.236 176.870 0.143 0.000 1.076 141 L CA 1.417 56.358 54.840 0.168 0.000 0.749 141 L CB -0.362 41.806 42.059 0.182 0.000 0.893 141 L HN 0.254 nan 8.230 nan 0.000 0.432 142 I N -0.943 119.704 120.570 0.129 0.000 2.436 142 I HA 0.501 4.671 4.170 0.001 0.000 0.289 142 I C 0.737 176.886 176.117 0.052 0.000 1.010 142 I CA -0.102 61.238 61.300 0.068 0.000 1.098 142 I CB 1.186 39.219 38.000 0.056 0.000 1.266 142 I HN 0.167 nan 8.210 nan 0.000 0.434 143 G N 5.542 114.354 108.800 0.020 0.000 2.564 143 G HA2 -0.297 3.663 3.960 0.001 0.000 0.273 143 G HA3 -0.297 3.663 3.960 0.001 0.000 0.273 143 G C 0.529 175.483 174.900 0.090 0.000 1.242 143 G CA 0.321 45.438 45.100 0.029 0.000 0.951 143 G HN 0.589 nan 8.290 nan 0.000 0.564 144 N N 1.018 119.770 118.700 0.086 0.000 2.205 144 N HA 0.281 5.021 4.740 0.001 0.000 0.201 144 N C 0.618 176.251 175.510 0.205 0.000 1.128 144 N CA 1.080 54.224 53.050 0.157 0.000 0.867 144 N CB 0.686 39.227 38.487 0.090 0.000 0.996 144 N HN 1.071 nan 8.380 nan 0.000 0.503 145 S N -1.713 113.972 115.700 -0.025 0.000 2.671 145 S HA 0.367 4.838 4.470 0.001 0.000 0.277 145 S C -0.447 173.514 174.600 -1.064 0.000 1.165 145 S CA -0.787 57.132 58.200 -0.469 0.000 0.822 145 S CB 1.917 64.967 63.200 -0.250 0.000 1.150 145 S HN -0.161 nan 8.310 nan 0.000 0.479 146 V N 2.460 121.401 119.914 -1.622 0.000 2.763 146 V HA 0.504 4.624 4.120 0.001 0.000 0.306 146 V C 0.368 176.021 176.094 -0.735 0.000 1.059 146 V CA 1.307 62.740 62.300 -1.444 0.000 1.138 146 V CB 0.524 31.535 31.823 -1.354 0.000 0.940 146 V HN 1.333 nan 8.190 nan 0.000 0.489 147 T N 4.227 118.454 114.554 -0.546 0.000 2.864 147 T HA 0.394 4.744 4.350 0.001 0.000 0.289 147 T C 0.668 175.074 174.700 -0.490 0.000 1.082 147 T CA -0.200 61.654 62.100 -0.410 0.000 1.009 147 T CB 1.381 70.100 68.868 -0.248 0.000 1.234 147 T HN 0.880 nan 8.240 nan 0.000 0.526 148 W N 0.217 121.209 121.300 -0.514 0.000 2.825 148 W HA 0.277 4.936 4.660 -0.000 0.000 0.243 148 W C 1.316 177.784 176.519 -0.085 0.000 1.293 148 W CA 0.359 57.448 57.345 -0.426 0.000 1.403 148 W CB -1.550 27.730 29.460 -0.300 0.000 1.134 148 W HN 0.793 nan 8.180 nan 0.000 0.666 149 A N 1.568 124.115 122.820 -0.454 0.000 1.929 149 A HA -0.170 4.150 4.320 0.001 0.000 0.216 149 A C 1.855 179.503 177.584 0.105 0.000 1.176 149 A CA 1.721 53.593 52.037 -0.274 0.000 0.628 149 A CB -0.712 18.109 19.000 -0.297 0.000 0.816 149 A HN 0.122 nan 8.150 nan 0.000 0.444 150 D N -0.589 119.897 120.400 0.143 0.000 2.117 150 D HA -0.113 4.528 4.640 0.001 0.000 0.198 150 D C 1.595 178.237 176.300 0.570 0.000 0.982 150 D CA 1.018 55.256 54.000 0.396 0.000 0.828 150 D CB -0.329 40.731 40.800 0.433 0.000 0.967 150 D HN 0.377 nan 8.370 nan 0.000 0.464 151 F N 0.511 120.614 119.950 0.255 0.000 2.102 151 F HA -0.179 4.349 4.527 0.002 0.000 0.298 151 F C 2.372 178.295 175.800 0.205 0.000 1.105 151 F CA 0.334 58.501 58.000 0.278 0.000 1.239 151 F CB -1.262 37.910 39.000 0.287 0.000 0.991 151 F HN 0.001 nan 8.300 nan 0.000 0.474 152 Y N -0.376 120.081 120.300 0.261 0.000 2.224 152 Y HA -0.263 4.287 4.550 0.001 0.000 0.289 152 Y C 2.517 178.502 175.900 0.142 0.000 1.146 152 Y CA 1.301 59.474 58.100 0.123 0.000 1.182 152 Y CB -0.891 37.607 38.460 0.064 0.000 0.983 152 Y HN 0.281 nan 8.280 nan 0.000 0.524 153 W N 1.083 122.444 121.300 0.102 0.000 2.335 153 W HA -0.232 4.429 4.660 0.001 0.000 0.311 153 W C 1.997 178.540 176.519 0.040 0.000 1.213 153 W CA 2.036 59.403 57.345 0.036 0.000 1.274 153 W CB -0.314 29.198 29.460 0.088 0.000 1.148 153 W HN 0.130 nan 8.180 nan 0.000 0.498 154 E N 1.131 121.194 120.200 -0.229 0.000 2.072 154 E HA -0.213 4.137 4.350 0.001 0.000 0.191 154 E C 2.163 178.583 176.600 -0.299 0.000 0.985 154 E CA 1.694 57.895 56.400 -0.332 0.000 0.801 154 E CB -0.641 29.102 29.700 0.071 0.000 0.750 154 E HN 0.427 nan 8.360 nan 0.000 0.452 155 I N 0.298 120.723 120.570 -0.242 0.000 2.113 155 I HA -0.357 3.813 4.170 0.001 0.000 0.238 155 I C 2.781 178.721 176.117 -0.295 0.000 1.070 155 I CA 1.092 62.221 61.300 -0.286 0.000 1.332 155 I CB -0.386 37.407 38.000 -0.344 0.000 1.044 155 I HN 0.199 nan 8.210 nan 0.000 0.402 156 C N 0.568 119.637 119.300 -0.384 0.000 2.413 156 C HA -0.168 4.292 4.460 0.001 0.000 0.276 156 C C 3.330 178.165 174.990 -0.257 0.000 1.236 156 C CA 1.486 60.315 59.018 -0.315 0.000 1.735 156 C CB -1.225 26.322 27.740 -0.321 0.000 2.031 156 C HN 0.668 nan 8.230 nan 0.000 0.474 157 S N 0.226 115.629 115.700 -0.496 0.000 2.399 157 S HA -0.179 4.291 4.470 0.001 0.000 0.231 157 S C 1.540 175.974 174.600 -0.276 0.000 1.022 157 S CA 2.071 59.958 58.200 -0.522 0.000 0.983 157 S CB -1.044 61.422 63.200 -1.225 0.000 0.803 157 S HN 0.623 nan 8.310 nan 0.000 0.480 158 T N 2.382 116.784 114.554 -0.254 0.000 2.635 158 T HA -0.124 4.226 4.350 0.001 0.000 0.267 158 T C 1.968 176.628 174.700 -0.066 0.000 1.040 158 T CA 2.206 64.228 62.100 -0.131 0.000 1.156 158 T CB -1.068 67.741 68.868 -0.098 0.000 0.863 158 T HN 0.599 nan 8.240 nan 0.000 0.430 159 T N 2.107 116.633 114.554 -0.047 0.000 2.777 159 T HA 0.100 4.450 4.350 0.001 0.000 0.266 159 T C 1.995 176.794 174.700 0.164 0.000 1.040 159 T CA 0.730 62.862 62.100 0.054 0.000 1.141 159 T CB -0.380 68.528 68.868 0.066 0.000 0.868 159 T HN 0.250 nan 8.240 nan 0.000 0.444 160 L N 0.509 121.798 121.223 0.109 0.000 2.131 160 L HA -0.032 4.309 4.340 0.001 0.000 0.210 160 L C 2.334 179.317 176.870 0.188 0.000 1.092 160 L CA 1.049 56.000 54.840 0.185 0.000 0.759 160 L CB -0.576 41.591 42.059 0.180 0.000 0.903 160 L HN 0.267 nan 8.230 nan 0.000 0.435 161 L N -1.257 120.017 121.223 0.084 0.000 2.217 161 L HA -0.134 4.207 4.340 0.001 0.000 0.211 161 L C 2.457 179.342 176.870 0.025 0.000 1.107 161 L CA 0.314 55.186 54.840 0.053 0.000 0.783 161 L CB -0.325 41.736 42.059 0.003 0.000 0.919 161 L HN 0.045 nan 8.230 nan 0.000 0.442 162 V N -0.467 119.436 119.914 -0.018 0.000 2.343 162 V HA -0.285 3.835 4.120 0.001 0.000 0.247 162 V C 2.027 177.986 176.094 -0.225 0.000 1.051 162 V CA 2.033 64.227 62.300 -0.176 0.000 1.036 162 V CB -0.472 31.156 31.823 -0.325 0.000 0.654 162 V HN 0.301 nan 8.190 nan 0.000 0.451 163 F N -1.018 118.958 119.950 0.044 0.000 2.569 163 F HA 0.242 4.769 4.527 0.000 0.000 0.295 163 F C 1.437 177.275 175.800 0.064 0.000 1.115 163 F CA 0.687 58.724 58.000 0.063 0.000 1.450 163 F CB 0.428 39.499 39.000 0.118 0.000 1.107 163 F HN -0.099 nan 8.300 nan 0.000 0.563 164 K N 0.417 120.956 120.400 0.231 0.000 2.950 164 K HA 0.235 4.555 4.320 0.001 0.000 0.199 164 K C -2.487 174.180 176.600 0.112 0.000 1.144 164 K CA -1.353 55.033 56.287 0.166 0.000 0.983 164 K CB 1.057 33.672 32.500 0.191 0.000 1.187 164 K HN -0.111 nan 8.250 nan 0.000 0.595 165 P HA -0.148 nan 4.420 nan 0.000 0.221 165 P C 0.532 177.866 177.300 0.057 0.000 1.145 165 P CA 1.158 64.288 63.100 0.050 0.000 0.795 165 P CB 0.223 31.940 31.700 0.028 0.000 0.775 166 D N -1.228 119.210 120.400 0.064 0.000 2.328 166 D HA -0.040 4.600 4.640 0.001 0.000 0.221 166 D C 1.629 177.979 176.300 0.083 0.000 1.072 166 D CA -0.124 53.912 54.000 0.061 0.000 0.850 166 D CB -0.995 39.834 40.800 0.049 0.000 0.922 166 D HN 0.022 nan 8.370 nan 0.000 0.516 167 L N 0.010 121.295 121.223 0.104 0.000 2.089 167 L HA -0.100 4.241 4.340 0.001 0.000 0.213 167 L C 1.653 178.638 176.870 0.191 0.000 1.079 167 L CA 1.691 56.612 54.840 0.136 0.000 0.758 167 L CB -0.146 41.999 42.059 0.142 0.000 0.891 167 L HN 0.163 nan 8.230 nan 0.000 0.433 168 L N -1.362 119.969 121.223 0.181 0.000 2.769 168 L HA 0.119 4.459 4.340 0.001 0.000 0.240 168 L C 1.274 178.233 176.870 0.148 0.000 1.163 168 L CA -0.314 54.670 54.840 0.239 0.000 0.962 168 L CB -0.298 41.905 42.059 0.239 0.000 1.258 168 L HN 0.088 nan 8.230 nan 0.000 0.513 169 D N 0.975 121.425 120.400 0.084 0.000 2.190 169 D HA -0.177 4.463 4.640 0.001 0.000 0.200 169 D C 1.382 177.661 176.300 -0.035 0.000 0.992 169 D CA 1.344 55.359 54.000 0.026 0.000 0.854 169 D CB 0.042 40.852 40.800 0.018 0.000 0.936 169 D HN 0.364 nan 8.370 nan 0.000 0.462 170 N N -0.096 118.529 118.700 -0.125 0.000 2.268 170 N HA -0.025 4.716 4.740 0.001 0.000 0.204 170 N C -0.192 174.994 175.510 -0.541 0.000 1.124 170 N CA 0.106 52.969 53.050 -0.312 0.000 0.838 170 N CB 0.539 38.803 38.487 -0.371 0.000 0.994 170 N HN 0.271 nan 8.380 nan 0.000 0.489 171 H N 0.343 119.430 119.070 0.029 0.000 2.386 171 H HA 0.184 4.740 4.556 0.001 0.000 0.232 171 H C -1.622 173.731 175.328 0.042 0.000 1.416 171 H CA -1.371 54.695 56.048 0.030 0.000 1.285 171 H CB 1.105 30.893 29.762 0.044 0.000 1.625 171 H HN 0.157 nan 8.280 nan 0.000 0.521 172 P HA -0.149 nan 4.420 nan 0.000 0.218 172 P C 1.477 178.818 177.300 0.068 0.000 1.148 172 P CA 0.913 64.052 63.100 0.065 0.000 0.822 172 P CB 0.432 32.147 31.700 0.025 0.000 0.784 173 R N -0.462 120.071 120.500 0.056 0.000 2.120 173 R HA -0.009 4.332 4.340 0.001 0.000 0.234 173 R C 2.564 178.886 176.300 0.035 0.000 1.123 173 R CA 0.989 57.102 56.100 0.022 0.000 0.975 173 R CB -0.739 29.557 30.300 -0.006 0.000 0.866 173 R HN 0.270 nan 8.270 nan 0.000 0.446 174 L N -0.041 121.232 121.223 0.084 0.000 2.179 174 L HA -0.086 4.255 4.340 0.001 0.000 0.208 174 L C 2.238 179.304 176.870 0.327 0.000 1.096 174 L CA 0.580 55.505 54.840 0.142 0.000 0.779 174 L CB -0.217 41.907 42.059 0.109 0.000 0.922 174 L HN 0.013 nan 8.230 nan 0.000 0.443 175 V N -0.524 119.529 119.914 0.233 0.000 2.358 175 V HA -0.249 3.871 4.120 0.001 0.000 0.246 175 V C 2.546 178.728 176.094 0.146 0.000 1.047 175 V CA 2.243 64.657 62.300 0.190 0.000 1.035 175 V CB -0.755 31.145 31.823 0.129 0.000 0.658 175 V HN 0.452 nan 8.190 nan 0.000 0.452 176 T N 0.633 115.245 114.554 0.098 0.000 2.720 176 T HA -0.197 4.153 4.350 0.001 0.000 0.268 176 T C 1.910 176.642 174.700 0.054 0.000 1.037 176 T CA 1.765 63.893 62.100 0.047 0.000 1.144 176 T CB -0.364 68.502 68.868 -0.003 0.000 0.864 176 T HN 0.279 nan 8.240 nan 0.000 0.444 177 L N 1.297 122.580 121.223 0.101 0.000 2.012 177 L HA -0.046 4.294 4.340 0.001 0.000 0.210 177 L C 2.469 179.509 176.870 0.284 0.000 1.073 177 L CA 1.712 56.640 54.840 0.146 0.000 0.748 177 L CB -0.510 41.658 42.059 0.182 0.000 0.891 177 L HN 0.089 nan 8.230 nan 0.000 0.431 178 R N -0.473 120.237 120.500 0.350 0.000 2.083 178 R HA -0.188 4.153 4.340 0.001 0.000 0.237 178 R C 2.264 178.663 176.300 0.166 0.000 1.137 178 R CA 1.969 58.209 56.100 0.233 0.000 0.951 178 R CB -0.322 30.055 30.300 0.128 0.000 0.851 178 R HN 0.398 nan 8.270 nan 0.000 0.434 179 K N 0.588 121.064 120.400 0.127 0.000 2.057 179 K HA -0.156 4.164 4.320 0.001 0.000 0.207 179 K C 2.033 178.697 176.600 0.107 0.000 1.049 179 K CA 1.412 57.754 56.287 0.093 0.000 0.931 179 K CB -0.049 32.489 32.500 0.063 0.000 0.714 179 K HN 0.127 nan 8.250 nan 0.000 0.440 180 K N 0.559 121.018 120.400 0.098 0.000 2.097 180 K HA -0.102 4.218 4.320 0.001 0.000 0.206 180 K C 2.070 178.853 176.600 0.306 0.000 1.049 180 K CA 1.145 57.496 56.287 0.107 0.000 0.933 180 K CB -0.062 32.345 32.500 -0.154 0.000 0.717 180 K HN -0.060 nan 8.250 nan 0.000 0.442 181 V N 1.545 121.680 119.914 0.368 0.000 2.307 181 V HA -0.253 3.867 4.120 0.001 0.000 0.245 181 V C 2.121 178.361 176.094 0.242 0.000 1.045 181 V CA 1.688 64.249 62.300 0.436 0.000 1.024 181 V CB -0.454 31.648 31.823 0.465 0.000 0.651 181 V HN 0.334 nan 8.190 nan 0.000 0.449 182 Q N -0.135 119.766 119.800 0.168 0.000 2.226 182 Q HA -0.087 4.253 4.340 0.001 0.000 0.204 182 Q C 2.219 178.270 176.000 0.085 0.000 0.975 182 Q CA 1.531 57.386 55.803 0.087 0.000 0.866 182 Q CB -0.346 28.433 28.738 0.068 0.000 0.915 182 Q HN 0.674 nan 8.270 nan 0.000 0.440 183 A N 0.505 123.399 122.820 0.122 0.000 2.167 183 A HA 0.034 4.354 4.320 0.001 0.000 0.214 183 A C 0.872 178.544 177.584 0.145 0.000 1.151 183 A CA -0.001 52.105 52.037 0.115 0.000 0.735 183 A CB -0.198 18.869 19.000 0.111 0.000 0.802 183 A HN 0.231 nan 8.150 nan 0.000 0.467 184 I N 1.013 121.701 120.570 0.198 0.000 2.581 184 I HA 0.027 4.198 4.170 0.001 0.000 0.285 184 I C -1.419 174.788 176.117 0.150 0.000 1.129 184 I CA -1.367 60.072 61.300 0.231 0.000 1.397 184 I CB 0.966 39.178 38.000 0.353 0.000 1.399 184 I HN 0.082 nan 8.210 nan 0.000 0.537 185 P HA -0.292 nan 4.420 nan 0.000 0.218 185 P C 1.325 178.661 177.300 0.061 0.000 1.154 185 P CA 1.659 64.802 63.100 0.072 0.000 0.872 185 P CB 0.235 31.968 31.700 0.055 0.000 0.790 186 A N -1.273 121.588 122.820 0.068 0.000 1.968 186 A HA -0.084 4.237 4.320 0.001 0.000 0.217 186 A C 2.262 179.886 177.584 0.067 0.000 1.169 186 A CA 1.404 53.477 52.037 0.060 0.000 0.638 186 A CB -1.368 17.644 19.000 0.019 0.000 0.812 186 A HN 0.057 nan 8.150 nan 0.000 0.446 187 V N -0.351 119.585 119.914 0.036 0.000 2.407 187 V HA -0.123 3.997 4.120 0.001 0.000 0.245 187 V C 3.005 179.044 176.094 -0.092 0.000 1.041 187 V CA 1.527 63.738 62.300 -0.148 0.000 1.040 187 V CB -1.047 30.601 31.823 -0.292 0.000 0.671 187 V HN 0.568 nan 8.190 nan 0.000 0.455 188 A N 0.676 123.487 122.820 -0.016 0.000 1.883 188 A HA -0.254 4.066 4.320 0.001 0.000 0.217 188 A C 2.079 179.658 177.584 -0.007 0.000 1.186 188 A CA 2.194 54.225 52.037 -0.010 0.000 0.624 188 A CB -0.718 18.294 19.000 0.021 0.000 0.822 188 A HN 0.567 nan 8.150 nan 0.000 0.444 189 N N -0.969 117.749 118.700 0.031 0.000 2.104 189 N HA -0.185 4.556 4.740 0.001 0.000 0.190 189 N C 1.576 177.134 175.510 0.080 0.000 1.024 189 N CA 1.453 54.533 53.050 0.051 0.000 0.853 189 N CB -0.549 37.984 38.487 0.075 0.000 1.008 189 N HN 0.827 nan 8.380 nan 0.000 0.424 190 W N 1.844 123.093 121.300 -0.086 0.000 2.354 190 W HA -0.097 4.563 4.660 0.001 0.000 0.315 190 W C 1.740 178.211 176.519 -0.081 0.000 1.206 190 W CA 0.796 58.090 57.345 -0.084 0.000 1.290 190 W CB -0.381 28.994 29.460 -0.143 0.000 1.152 190 W HN -0.023 nan 8.180 nan 0.000 0.489 191 I N 1.177 121.572 120.570 -0.292 0.000 2.248 191 I HA -0.364 3.806 4.170 0.001 0.000 0.248 191 I C 2.430 178.370 176.117 -0.295 0.000 1.107 191 I CA 1.779 62.882 61.300 -0.330 0.000 1.373 191 I CB -0.633 37.275 38.000 -0.155 0.000 1.055 191 I HN -0.061 nan 8.210 nan 0.000 0.418 192 K N 1.316 121.596 120.400 -0.199 0.000 2.057 192 K HA -0.189 4.131 4.320 0.001 0.000 0.206 192 K C 2.230 178.715 176.600 -0.191 0.000 1.050 192 K CA 1.399 57.598 56.287 -0.148 0.000 0.935 192 K CB -0.180 32.273 32.500 -0.079 0.000 0.715 192 K HN 0.207 nan 8.250 nan 0.000 0.439 193 R N 0.945 121.300 120.500 -0.242 0.000 2.200 193 R HA 0.004 4.344 4.340 0.001 0.000 0.208 193 R C 0.082 176.134 176.300 -0.412 0.000 1.033 193 R CA 0.068 56.025 56.100 -0.237 0.000 1.000 193 R CB -0.145 30.109 30.300 -0.078 0.000 0.906 193 R HN 0.114 nan 8.270 nan 0.000 0.462 194 R N 1.783 121.811 120.500 -0.786 0.000 2.590 194 R HA 0.235 4.575 4.340 0.001 0.000 0.274 194 R C -2.373 173.707 176.300 -0.367 0.000 1.061 194 R CA -1.675 53.905 56.100 -0.868 0.000 1.081 194 R CB -0.241 29.290 30.300 -1.282 0.000 0.984 194 R HN -0.055 nan 8.270 nan 0.000 0.448 195 P HA -0.065 nan 4.420 nan 0.000 0.264 195 P C -0.890 176.352 177.300 -0.097 0.000 1.183 195 P CA 0.340 63.382 63.100 -0.097 0.000 0.763 195 P CB 0.517 32.205 31.700 -0.020 0.000 0.807 196 Q N 2.107 121.857 119.800 -0.083 0.000 2.314 196 Q HA 0.300 4.640 4.340 0.001 0.000 0.257 196 Q C 0.294 176.264 176.000 -0.050 0.000 0.975 196 Q CA 0.150 55.908 55.803 -0.075 0.000 0.933 196 Q CB 0.714 29.406 28.738 -0.077 0.000 1.195 196 Q HN 0.490 nan 8.270 nan 0.000 0.426 197 T N -1.851 112.679 114.554 -0.040 0.000 2.916 197 T HA 0.368 4.719 4.350 0.001 0.000 0.292 197 T C 0.874 175.548 174.700 -0.043 0.000 1.055 197 T CA -0.967 61.115 62.100 -0.030 0.000 1.009 197 T CB 2.334 71.200 68.868 -0.003 0.000 1.118 197 T HN 0.471 nan 8.240 nan 0.000 0.497 198 K N 0.194 120.563 120.400 -0.052 0.000 2.026 198 K HA 0.074 4.394 4.320 0.001 0.000 0.208 198 K C 0.380 176.945 176.600 -0.057 0.000 1.048 198 K CA 0.977 57.215 56.287 -0.080 0.000 0.929 198 K CB -0.159 32.282 32.500 -0.098 0.000 0.713 198 K HN 0.608 nan 8.250 nan 0.000 0.439 199 L N 0.000 121.214 121.223 -0.015 0.000 2.949 199 L HA 0.000 4.340 4.340 0.001 0.000 0.249 199 L CA 0.000 54.846 54.840 0.011 0.000 0.813 199 L CB 0.000 42.087 42.059 0.046 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502