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 1jmk_1_C DATA FIRST_RESID 2 DATA SEQUENCE GGSDGLQDVT IMNQDQEQII FAFPPVLGYG LMYQNLSSRL PSYKLCAFDF DATA SEQUENCE IEEEDRLDRY ADLIQKLQPE GPLTLFGYSA GCSLAFEAAK KLEGQGRIVQ DATA SEQUENCE RIIMVDSYKK QGVSXXXXXX XXSDVEALMN VNRDNEALNS EAVKHGLKQK DATA SEQUENCE THAFYSYYVN LISTGQVKAD IDLLTSGADF DIPEWLASWE EATTGAYRMK DATA SEQUENCE RGFGTHAEML QGETLDRNAG ILLEFLNTQT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.897 174.900 -0.005 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 3 G N -0.487 108.311 108.800 -0.003 0.000 4.163 3 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.300 3 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.300 3 G C 1.742 176.643 174.900 0.001 0.000 1.488 3 G CA 1.429 46.528 45.100 -0.002 0.000 1.052 3 G HN 1.728 nan 8.290 nan 0.000 0.687 4 S N 1.722 117.423 115.700 0.002 0.000 2.371 4 S HA 0.374 4.843 4.470 -0.001 0.000 0.221 4 S C 0.453 175.058 174.600 0.008 0.000 1.036 4 S CA 1.946 60.149 58.200 0.005 0.000 0.965 4 S CB -0.165 63.039 63.200 0.006 0.000 0.845 4 S HN 1.297 nan 8.310 nan 0.000 0.475 5 D N -2.622 117.783 120.400 0.009 0.000 2.683 5 D HA 0.430 5.069 4.640 -0.001 0.000 0.246 5 D C 0.285 176.595 176.300 0.016 0.000 1.238 5 D CA -0.333 53.675 54.000 0.014 0.000 0.759 5 D CB 0.541 41.352 40.800 0.019 0.000 1.349 5 D HN -0.027 nan 8.370 nan 0.000 0.426 6 G N -0.336 108.477 108.800 0.021 0.000 2.662 6 G HA2 0.053 4.012 3.960 -0.001 0.000 0.212 6 G HA3 0.053 4.012 3.960 -0.001 0.000 0.212 6 G C 0.671 175.597 174.900 0.044 0.000 1.141 6 G CA -0.132 44.984 45.100 0.027 0.000 0.797 6 G HN 0.415 nan 8.290 nan 0.000 0.531 7 L N 1.364 122.615 121.223 0.047 0.000 2.777 7 L HA 0.218 4.557 4.340 -0.001 0.000 0.244 7 L C 0.839 177.750 176.870 0.068 0.000 1.235 7 L CA 0.251 55.129 54.840 0.063 0.000 1.062 7 L CB -0.924 41.164 42.059 0.048 0.000 1.340 7 L HN 0.368 nan 8.230 nan 0.000 0.439 8 Q N 0.763 120.597 119.800 0.057 0.000 2.304 8 Q HA 0.037 4.377 4.340 -0.001 0.000 0.260 8 Q C -0.066 175.978 176.000 0.073 0.000 0.965 8 Q CA 0.147 55.979 55.803 0.048 0.000 0.898 8 Q CB 0.613 29.360 28.738 0.016 0.000 1.196 8 Q HN 0.293 nan 8.270 nan 0.000 0.402 9 D N 0.776 121.227 120.400 0.085 0.000 3.099 9 D HA -0.160 4.480 4.640 -0.001 0.000 0.213 9 D C -1.054 175.395 176.300 0.248 0.000 1.121 9 D CA 0.702 54.776 54.000 0.123 0.000 0.951 9 D CB -1.338 39.490 40.800 0.047 0.000 1.102 9 D HN 0.286 nan 8.370 nan 0.000 0.423 10 V N -0.121 119.899 119.914 0.177 0.000 2.888 10 V HA 0.610 4.730 4.120 -0.001 0.000 0.309 10 V C -0.954 175.160 176.094 0.033 0.000 1.114 10 V CA -0.054 62.309 62.300 0.105 0.000 0.940 10 V CB 2.550 34.414 31.823 0.069 0.000 1.021 10 V HN 0.045 nan 8.190 nan 0.000 0.426 11 T N 7.309 121.853 114.554 -0.017 0.000 2.840 11 T HA 0.581 4.931 4.350 -0.001 0.000 0.287 11 T C -0.676 173.988 174.700 -0.060 0.000 0.991 11 T CA -0.281 61.815 62.100 -0.008 0.000 0.964 11 T CB 0.981 69.868 68.868 0.031 0.000 0.954 11 T HN 0.490 nan 8.240 nan 0.000 0.438 12 I N 4.187 124.724 120.570 -0.055 0.000 2.365 12 I HA 0.449 4.618 4.170 -0.001 0.000 0.291 12 I C 0.166 176.246 176.117 -0.062 0.000 1.004 12 I CA -0.603 60.648 61.300 -0.082 0.000 1.311 12 I CB 0.649 38.608 38.000 -0.068 0.000 1.401 12 I HN 0.585 nan 8.210 nan 0.000 0.491 13 M N 4.652 124.205 119.600 -0.079 0.000 2.535 13 M HA 0.387 4.867 4.480 -0.001 0.000 0.314 13 M C 0.082 176.341 176.300 -0.068 0.000 1.153 13 M CA -0.562 54.703 55.300 -0.059 0.000 0.924 13 M CB 1.417 33.986 32.600 -0.050 0.000 1.710 13 M HN 0.501 nan 8.290 nan 0.000 0.451 14 N N 1.333 120.001 118.700 -0.053 0.000 2.714 14 N HA -0.193 4.547 4.740 -0.001 0.000 0.253 14 N C 0.150 175.623 175.510 -0.061 0.000 1.024 14 N CA 0.096 53.114 53.050 -0.054 0.000 0.726 14 N CB -0.687 37.767 38.487 -0.055 0.000 0.908 14 N HN 0.708 nan 8.380 nan 0.000 0.542 15 Q N 0.105 119.873 119.800 -0.054 0.000 2.364 15 Q HA -0.164 4.175 4.340 -0.001 0.000 0.209 15 Q C 1.273 177.243 176.000 -0.050 0.000 0.977 15 Q CA 1.365 57.136 55.803 -0.053 0.000 0.885 15 Q CB -0.030 28.683 28.738 -0.041 0.000 0.941 15 Q HN 0.622 nan 8.270 nan 0.000 0.464 16 D N -0.682 119.688 120.400 -0.049 0.000 2.328 16 D HA -0.032 4.608 4.640 -0.001 0.000 0.221 16 D C 0.247 176.511 176.300 -0.060 0.000 1.072 16 D CA 0.111 54.083 54.000 -0.048 0.000 0.850 16 D CB 0.225 41.000 40.800 -0.041 0.000 0.922 16 D HN -0.025 nan 8.370 nan 0.000 0.516 17 Q N 0.555 120.311 119.800 -0.073 0.000 2.221 17 Q HA 0.272 4.612 4.340 -0.001 0.000 0.242 17 Q C 0.782 176.727 176.000 -0.092 0.000 0.940 17 Q CA -0.211 55.535 55.803 -0.096 0.000 0.896 17 Q CB 1.800 30.467 28.738 -0.118 0.000 1.226 17 Q HN 0.251 nan 8.270 nan 0.000 0.463 18 E N 0.422 120.559 120.200 -0.105 0.000 2.162 18 E HA -0.011 4.338 4.350 -0.001 0.000 0.193 18 E C -0.262 176.292 176.600 -0.077 0.000 0.953 18 E CA 0.208 56.560 56.400 -0.080 0.000 0.849 18 E CB 0.394 30.052 29.700 -0.070 0.000 0.810 18 E HN 0.486 nan 8.360 nan 0.000 0.470 19 Q N 1.398 121.130 119.800 -0.113 0.000 2.293 19 Q HA 0.276 4.616 4.340 -0.001 0.000 0.263 19 Q C -0.455 175.543 176.000 -0.002 0.000 1.002 19 Q CA 0.237 56.010 55.803 -0.051 0.000 0.910 19 Q CB 1.112 29.774 28.738 -0.126 0.000 1.185 19 Q HN 0.157 nan 8.270 nan 0.000 0.401 20 I N 3.517 124.072 120.570 -0.026 0.000 2.437 20 I HA 0.400 4.569 4.170 -0.001 0.000 0.298 20 I C -0.246 175.752 176.117 -0.198 0.000 0.984 20 I CA -0.697 60.494 61.300 -0.181 0.000 1.214 20 I CB 1.245 39.032 38.000 -0.355 0.000 1.365 20 I HN 0.453 nan 8.210 nan 0.000 0.469 21 I N 5.431 125.816 120.570 -0.309 0.000 2.436 21 I HA 0.318 4.488 4.170 -0.001 0.000 0.289 21 I C -1.015 174.861 176.117 -0.402 0.000 1.010 21 I CA -0.422 60.736 61.300 -0.237 0.000 1.098 21 I CB 1.544 39.405 38.000 -0.232 0.000 1.266 21 I HN 0.335 nan 8.210 nan 0.000 0.434 22 F N 5.160 125.105 119.950 -0.007 0.000 2.371 22 F HA 0.567 5.094 4.527 -0.001 0.000 0.363 22 F C 0.634 176.410 175.800 -0.039 0.000 1.122 22 F CA -0.437 57.516 58.000 -0.078 0.000 1.129 22 F CB 1.278 40.336 39.000 0.097 0.000 1.173 22 F HN 0.424 nan 8.300 nan 0.000 0.489 23 A N 4.748 127.538 122.820 -0.050 0.000 2.304 23 A HA 0.744 5.063 4.320 -0.001 0.000 0.323 23 A C -1.161 176.504 177.584 0.134 0.000 1.195 23 A CA -0.453 51.676 52.037 0.153 0.000 0.826 23 A CB 0.287 19.294 19.000 0.013 0.000 1.184 23 A HN 0.573 nan 8.150 nan 0.000 0.496 24 F N 3.885 124.144 119.950 0.515 0.000 2.404 24 F HA 0.455 4.982 4.527 -0.000 0.000 0.339 24 F C -1.598 174.575 175.800 0.622 0.000 1.105 24 F CA -2.163 56.116 58.000 0.465 0.000 1.087 24 F CB 1.530 40.683 39.000 0.255 0.000 1.143 24 F HN 0.398 nan 8.300 nan 0.000 0.491 25 P HA 0.118 nan 4.420 nan 0.000 0.272 25 P C -2.714 174.895 177.300 0.515 0.000 1.240 25 P CA -1.189 62.202 63.100 0.485 0.000 0.791 25 P CB 0.471 32.370 31.700 0.332 0.000 0.978 26 P HA -0.014 nan 4.420 nan 0.000 0.277 26 P C 1.171 178.475 177.300 0.006 0.000 1.276 26 P CA -0.292 62.839 63.100 0.051 0.000 0.788 26 P CB 0.581 32.271 31.700 -0.017 0.000 1.114 27 V N 0.374 120.101 119.914 -0.311 0.000 2.660 27 V HA -0.213 3.906 4.120 -0.001 0.000 0.257 27 V C 2.278 178.371 176.094 -0.001 0.000 1.088 27 V CA 1.655 63.680 62.300 -0.459 0.000 1.106 27 V CB -1.308 30.253 31.823 -0.437 0.000 0.686 27 V HN 0.330 nan 8.190 nan 0.000 0.481 28 L N 0.107 121.394 121.223 0.107 0.000 2.191 28 L HA 0.065 4.404 4.340 -0.001 0.000 0.212 28 L C 2.023 179.104 176.870 0.351 0.000 1.103 28 L CA 1.286 56.258 54.840 0.220 0.000 0.769 28 L CB -0.839 41.345 42.059 0.208 0.000 0.908 28 L HN 0.582 nan 8.230 nan 0.000 0.438 29 G N -1.643 107.383 108.800 0.377 0.000 2.176 29 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.232 29 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.232 29 G C -0.162 174.673 174.900 -0.108 0.000 0.986 29 G CA -0.427 44.814 45.100 0.235 0.000 0.643 29 G HN 0.271 nan 8.290 nan 0.000 0.522 30 Y N 0.217 120.619 120.300 0.170 0.000 2.341 30 Y HA 0.542 5.092 4.550 -0.001 0.000 0.338 30 Y C 1.568 177.485 175.900 0.027 0.000 0.965 30 Y CA 0.002 58.167 58.100 0.108 0.000 1.108 30 Y CB 1.901 40.408 38.460 0.079 0.000 1.180 30 Y HN 0.068 nan 8.280 nan 0.000 0.458 31 G N 2.487 111.384 108.800 0.162 0.000 2.470 31 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.220 31 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.220 31 G C 1.385 176.314 174.900 0.049 0.000 1.121 31 G CA 0.422 45.577 45.100 0.091 0.000 0.766 31 G HN 0.738 nan 8.290 nan 0.000 0.553 32 L N -0.094 121.191 121.223 0.103 0.000 2.349 32 L HA -0.019 4.320 4.340 -0.001 0.000 0.220 32 L C 2.777 179.662 176.870 0.025 0.000 1.130 32 L CA 0.535 55.417 54.840 0.070 0.000 0.791 32 L CB -0.198 41.906 42.059 0.076 0.000 0.918 32 L HN 0.306 nan 8.230 nan 0.000 0.444 33 M N -1.958 117.615 119.600 -0.046 0.000 2.549 33 M HA -0.194 4.286 4.480 -0.001 0.000 0.260 33 M C 1.082 177.350 176.300 -0.054 0.000 1.076 33 M CA 1.518 56.770 55.300 -0.082 0.000 1.090 33 M CB -0.153 32.371 32.600 -0.127 0.000 1.418 33 M HN 0.218 nan 8.290 nan 0.000 0.486 34 Y N -1.257 119.093 120.300 0.083 0.000 2.468 34 Y HA 0.012 4.561 4.550 -0.001 0.000 0.268 34 Y C 2.245 178.133 175.900 -0.021 0.000 1.177 34 Y CA -0.565 57.548 58.100 0.023 0.000 1.265 34 Y CB 0.111 38.575 38.460 0.006 0.000 1.103 34 Y HN 0.191 nan 8.280 nan 0.000 0.522 35 Q N 1.236 121.105 119.800 0.116 0.000 2.096 35 Q HA -0.192 4.148 4.340 -0.001 0.000 0.204 35 Q C 1.618 177.638 176.000 0.034 0.000 0.982 35 Q CA 1.916 57.753 55.803 0.056 0.000 0.850 35 Q CB -0.137 28.622 28.738 0.035 0.000 0.901 35 Q HN 0.323 nan 8.270 nan 0.000 0.422 36 N N -0.244 118.478 118.700 0.038 0.000 2.188 36 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 36 N C 1.606 177.114 175.510 -0.003 0.000 1.018 36 N CA 1.075 54.133 53.050 0.013 0.000 0.858 36 N CB -0.382 38.112 38.487 0.013 0.000 0.989 36 N HN 0.280 nan 8.380 nan 0.000 0.426 37 L N 1.674 122.903 121.223 0.010 0.000 2.042 37 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 37 L C 2.327 179.143 176.870 -0.089 0.000 1.076 37 L CA 1.812 56.620 54.840 -0.053 0.000 0.749 37 L CB -1.126 40.883 42.059 -0.084 0.000 0.893 37 L HN 0.222 nan 8.230 nan 0.000 0.432 38 S N -0.993 114.667 115.700 -0.066 0.000 2.400 38 S HA -0.214 4.255 4.470 -0.001 0.000 0.232 38 S C 2.054 176.623 174.600 -0.052 0.000 1.025 38 S CA 1.353 59.508 58.200 -0.075 0.000 0.993 38 S CB -1.313 61.856 63.200 -0.051 0.000 0.808 38 S HN 0.727 nan 8.310 nan 0.000 0.478 39 S N 1.138 116.815 115.700 -0.038 0.000 2.474 39 S HA 0.120 4.590 4.470 -0.001 0.000 0.235 39 S C 1.674 176.253 174.600 -0.035 0.000 0.997 39 S CA 0.319 58.500 58.200 -0.032 0.000 0.949 39 S CB -0.293 62.892 63.200 -0.025 0.000 0.766 39 S HN 0.464 nan 8.310 nan 0.000 0.517 40 R N 0.469 120.941 120.500 -0.046 0.000 2.300 40 R HA 0.459 4.799 4.340 -0.001 0.000 0.199 40 R C 0.163 176.440 176.300 -0.039 0.000 0.920 40 R CA 0.305 56.377 56.100 -0.047 0.000 1.046 40 R CB -0.063 30.201 30.300 -0.060 0.000 0.984 40 R HN 0.415 nan 8.270 nan 0.000 0.493 41 L N 1.491 122.694 121.223 -0.034 0.000 2.839 41 L HA 0.325 4.665 4.340 -0.001 0.000 0.259 41 L C -1.633 175.273 176.870 0.060 0.000 1.369 41 L CA -1.133 53.724 54.840 0.028 0.000 0.845 41 L CB 1.360 43.391 42.059 -0.047 0.000 1.181 41 L HN -0.061 nan 8.230 nan 0.000 0.529 42 P HA -0.188 nan 4.420 nan 0.000 0.218 42 P C 1.176 178.448 177.300 -0.048 0.000 1.146 42 P CA 1.289 64.379 63.100 -0.017 0.000 0.813 42 P CB 0.280 31.965 31.700 -0.026 0.000 0.778 43 S N -3.034 112.623 115.700 -0.071 0.000 2.605 43 S HA 0.083 4.553 4.470 -0.001 0.000 0.217 43 S C 0.125 174.434 174.600 -0.486 0.000 0.958 43 S CA -0.512 57.534 58.200 -0.256 0.000 0.919 43 S CB -0.853 62.155 63.200 -0.320 0.000 0.780 43 S HN 0.053 nan 8.310 nan 0.000 0.507 44 Y N 1.311 121.556 120.300 -0.093 0.000 2.409 44 Y HA 0.532 5.082 4.550 -0.001 0.000 0.343 44 Y C 0.005 175.821 175.900 -0.140 0.000 0.973 44 Y CA -1.216 56.814 58.100 -0.117 0.000 1.064 44 Y CB 1.522 39.901 38.460 -0.136 0.000 1.207 44 Y HN -0.037 nan 8.280 nan 0.000 0.452 45 K N 3.883 124.269 120.400 -0.023 0.000 2.248 45 K HA 0.502 4.821 4.320 -0.001 0.000 0.281 45 K C -1.464 175.040 176.600 -0.160 0.000 1.054 45 K CA -0.254 55.974 56.287 -0.098 0.000 0.903 45 K CB 0.430 32.856 32.500 -0.122 0.000 1.077 45 K HN 0.705 nan 8.250 nan 0.000 0.474 46 L N 5.063 126.181 121.223 -0.175 0.000 2.296 46 L HA 0.359 4.698 4.340 -0.001 0.000 0.286 46 L C -0.799 175.905 176.870 -0.276 0.000 1.023 46 L CA -1.035 53.658 54.840 -0.245 0.000 0.812 46 L CB 1.622 43.556 42.059 -0.208 0.000 1.223 46 L HN 0.758 nan 8.230 nan 0.000 0.421 47 C N 4.069 123.120 119.300 -0.414 0.000 2.206 47 C HA 0.573 5.032 4.460 -0.001 0.000 0.324 47 C C 0.849 175.531 174.990 -0.514 0.000 1.120 47 C CA -0.859 57.887 59.018 -0.454 0.000 1.546 47 C CB -0.114 27.289 27.740 -0.561 0.000 2.023 47 C HN 0.799 nan 8.230 nan 0.000 0.448 48 A N 4.105 126.743 122.820 -0.303 0.000 2.279 48 A HA 0.707 5.026 4.320 -0.001 0.000 0.306 48 A C -0.342 177.161 177.584 -0.135 0.000 1.300 48 A CA -0.173 51.791 52.037 -0.122 0.000 0.925 48 A CB 0.022 19.095 19.000 0.122 0.000 1.152 48 A HN 0.658 nan 8.150 nan 0.000 0.544 49 F N 1.252 121.218 119.950 0.026 0.000 2.380 49 F HA 0.320 4.847 4.527 -0.001 0.000 0.325 49 F C 0.704 176.561 175.800 0.094 0.000 1.136 49 F CA 0.064 58.090 58.000 0.044 0.000 1.171 49 F CB 0.792 39.748 39.000 -0.074 0.000 1.230 49 F HN 0.505 nan 8.300 nan 0.000 0.554 50 D N 0.300 120.894 120.400 0.323 0.000 2.326 50 D HA 0.171 4.810 4.640 -0.001 0.000 0.251 50 D C -0.879 175.505 176.300 0.139 0.000 1.023 50 D CA -0.381 53.684 54.000 0.109 0.000 0.966 50 D CB 1.010 41.788 40.800 -0.037 0.000 1.156 50 D HN 0.217 nan 8.370 nan 0.000 0.494 51 F N 1.240 121.079 119.950 -0.185 0.000 2.467 51 F HA 0.285 4.812 4.527 -0.001 0.000 0.362 51 F C -0.001 175.663 175.800 -0.227 0.000 1.090 51 F CA -0.369 57.449 58.000 -0.304 0.000 1.202 51 F CB 0.138 38.749 39.000 -0.648 0.000 1.113 51 F HN 0.130 nan 8.300 nan 0.000 0.541 52 I N 7.491 127.484 120.570 -0.962 0.000 2.312 52 I HA 0.108 4.277 4.170 -0.001 0.000 0.291 52 I C 0.857 176.228 176.117 -1.244 0.000 1.031 52 I CA -0.071 60.695 61.300 -0.890 0.000 1.293 52 I CB 1.266 38.720 38.000 -0.911 0.000 1.403 52 I HN 0.706 nan 8.210 nan 0.000 0.484 53 E N 3.593 123.354 120.200 -0.732 0.000 2.208 53 E HA -0.096 4.254 4.350 -0.001 0.000 0.193 53 E C 0.041 176.480 176.600 -0.268 0.000 0.988 53 E CA 0.455 56.596 56.400 -0.432 0.000 0.828 53 E CB 0.124 29.780 29.700 -0.073 0.000 0.763 53 E HN 0.586 nan 8.360 nan 0.000 0.478 54 E N 1.369 121.407 120.200 -0.270 0.000 2.436 54 E HA -0.076 4.273 4.350 -0.001 0.000 0.262 54 E C 0.614 177.116 176.600 -0.164 0.000 1.063 54 E CA 0.251 56.546 56.400 -0.175 0.000 0.944 54 E CB 0.383 29.978 29.700 -0.175 0.000 0.950 54 E HN 0.125 nan 8.360 nan 0.000 0.444 55 E N 1.130 121.282 120.200 -0.081 0.000 2.204 55 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 55 E C 0.282 176.843 176.600 -0.065 0.000 0.990 55 E CA 1.181 57.557 56.400 -0.041 0.000 0.821 55 E CB 0.041 29.737 29.700 -0.007 0.000 0.750 55 E HN 0.487 nan 8.360 nan 0.000 0.477 56 D N 0.387 120.725 120.400 -0.103 0.000 2.561 56 D HA -0.044 4.596 4.640 -0.001 0.000 0.232 56 D C 1.271 177.463 176.300 -0.180 0.000 1.198 56 D CA -0.190 53.745 54.000 -0.108 0.000 0.826 56 D CB -0.319 40.425 40.800 -0.092 0.000 0.992 56 D HN 0.188 nan 8.370 nan 0.000 0.490 57 R N 0.141 120.494 120.500 -0.245 0.000 2.117 57 R HA -0.137 4.203 4.340 -0.001 0.000 0.243 57 R C 1.673 177.783 176.300 -0.317 0.000 1.143 57 R CA 0.870 56.716 56.100 -0.423 0.000 0.968 57 R CB -0.835 29.160 30.300 -0.509 0.000 0.863 57 R HN 0.224 nan 8.270 nan 0.000 0.444 58 L N 1.031 122.198 121.223 -0.094 0.000 2.093 58 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 58 L C 1.569 178.417 176.870 -0.036 0.000 1.085 58 L CA 1.648 56.499 54.840 0.017 0.000 0.755 58 L CB -0.496 41.572 42.059 0.015 0.000 0.904 58 L HN 0.224 nan 8.230 nan 0.000 0.435 59 D N -0.382 119.968 120.400 -0.083 0.000 2.144 59 D HA -0.128 4.511 4.640 -0.001 0.000 0.200 59 D C 2.313 178.546 176.300 -0.111 0.000 0.978 59 D CA 0.847 54.799 54.000 -0.079 0.000 0.833 59 D CB 0.037 40.792 40.800 -0.075 0.000 0.961 59 D HN 0.180 nan 8.370 nan 0.000 0.470 60 R N -0.533 119.847 120.500 -0.199 0.000 2.075 60 R HA -0.093 4.246 4.340 -0.001 0.000 0.232 60 R C 1.885 178.032 176.300 -0.255 0.000 1.126 60 R CA 0.870 56.815 56.100 -0.258 0.000 0.963 60 R CB -0.288 29.775 30.300 -0.396 0.000 0.858 60 R HN 0.271 nan 8.270 nan 0.000 0.435 61 Y N 0.576 120.739 120.300 -0.229 0.000 2.200 61 Y HA -0.118 4.432 4.550 -0.001 0.000 0.290 61 Y C 2.519 178.298 175.900 -0.201 0.000 1.137 61 Y CA 0.967 58.864 58.100 -0.338 0.000 1.163 61 Y CB -0.711 37.553 38.460 -0.327 0.000 0.988 61 Y HN 0.096 nan 8.280 nan 0.000 0.518 62 A N -0.197 122.636 122.820 0.021 0.000 1.933 62 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 62 A C 2.180 179.749 177.584 -0.026 0.000 1.175 62 A CA 1.923 53.949 52.037 -0.018 0.000 0.628 62 A CB -0.838 18.148 19.000 -0.025 0.000 0.814 62 A HN 0.548 nan 8.150 nan 0.000 0.444 63 D N -0.086 120.298 120.400 -0.027 0.000 2.117 63 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 63 D C 1.928 178.239 176.300 0.019 0.000 0.982 63 D CA 1.224 55.215 54.000 -0.015 0.000 0.828 63 D CB -0.058 40.724 40.800 -0.031 0.000 0.967 63 D HN 0.459 nan 8.370 nan 0.000 0.464 64 L N 0.566 121.817 121.223 0.048 0.000 2.046 64 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 64 L C 2.742 179.707 176.870 0.159 0.000 1.077 64 L CA 0.657 55.587 54.840 0.150 0.000 0.747 64 L CB -0.241 41.997 42.059 0.299 0.000 0.896 64 L HN 0.080 nan 8.230 nan 0.000 0.432 65 I N -0.760 119.839 120.570 0.048 0.000 2.252 65 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 65 I C 2.608 178.676 176.117 -0.082 0.000 1.102 65 I CA 0.917 62.087 61.300 -0.217 0.000 1.385 65 I CB -0.160 37.547 38.000 -0.489 0.000 1.064 65 I HN 0.292 nan 8.210 nan 0.000 0.414 66 Q N 1.436 121.217 119.800 -0.032 0.000 2.170 66 Q HA -0.195 4.145 4.340 -0.001 0.000 0.203 66 Q C 1.981 178.006 176.000 0.041 0.000 0.976 66 Q CA 1.735 57.540 55.803 0.002 0.000 0.858 66 Q CB -0.013 28.724 28.738 -0.002 0.000 0.907 66 Q HN 0.377 nan 8.270 nan 0.000 0.433 67 K N -0.775 119.660 120.400 0.060 0.000 2.116 67 K HA 0.022 4.342 4.320 -0.001 0.000 0.203 67 K C 1.941 178.605 176.600 0.108 0.000 1.052 67 K CA 0.959 57.290 56.287 0.074 0.000 0.952 67 K CB 0.034 32.577 32.500 0.072 0.000 0.729 67 K HN 0.207 nan 8.250 nan 0.000 0.446 68 L N 0.108 121.433 121.223 0.170 0.000 2.179 68 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 68 L C 1.226 178.251 176.870 0.258 0.000 1.096 68 L CA 0.792 55.774 54.840 0.237 0.000 0.779 68 L CB 0.159 42.464 42.059 0.410 0.000 0.922 68 L HN 0.205 nan 8.230 nan 0.000 0.443 69 Q N -0.105 119.857 119.800 0.271 0.000 3.605 69 Q HA 0.161 4.500 4.340 -0.001 0.000 0.222 69 Q C -2.003 174.075 176.000 0.130 0.000 0.915 69 Q CA -1.240 54.700 55.803 0.228 0.000 0.731 69 Q CB 1.556 30.522 28.738 0.380 0.000 1.423 69 Q HN -0.059 nan 8.270 nan 0.000 0.446 70 P HA -0.130 nan 4.420 nan 0.000 0.219 70 P C -0.393 176.935 177.300 0.047 0.000 1.146 70 P CA 1.070 64.202 63.100 0.054 0.000 0.808 70 P CB 0.641 32.367 31.700 0.045 0.000 0.779 71 E N -1.500 118.735 120.200 0.057 0.000 2.410 71 E HA 0.538 4.888 4.350 -0.001 0.000 0.269 71 E C -0.264 176.373 176.600 0.061 0.000 0.937 71 E CA -0.849 55.581 56.400 0.049 0.000 0.793 71 E CB 2.000 31.723 29.700 0.038 0.000 1.314 71 E HN 0.075 nan 8.360 nan 0.000 0.447 72 G N 1.093 109.924 108.800 0.052 0.000 2.746 72 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.685 72 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.685 72 G C -2.873 172.068 174.900 0.069 0.000 1.350 72 G CA -1.228 43.907 45.100 0.058 0.000 0.837 72 G HN 0.340 nan 8.290 nan 0.000 0.564 73 P HA 0.494 nan 4.420 nan 0.000 0.271 73 P C 0.064 177.431 177.300 0.112 0.000 1.216 73 P CA -0.241 62.904 63.100 0.075 0.000 0.776 73 P CB 0.556 32.295 31.700 0.066 0.000 0.881 74 L N 2.026 123.322 121.223 0.120 0.000 2.331 74 L HA 0.513 4.853 4.340 -0.001 0.000 0.275 74 L C 0.352 177.333 176.870 0.184 0.000 1.022 74 L CA -0.306 54.648 54.840 0.190 0.000 0.812 74 L CB 1.589 43.744 42.059 0.159 0.000 1.257 74 L HN 0.242 nan 8.230 nan 0.000 0.435 75 T N 3.743 118.443 114.554 0.244 0.000 2.809 75 T HA 0.589 4.939 4.350 -0.001 0.000 0.284 75 T C -0.278 174.585 174.700 0.271 0.000 0.992 75 T CA -0.422 61.791 62.100 0.189 0.000 0.957 75 T CB 0.879 69.820 68.868 0.122 0.000 0.942 75 T HN 0.257 nan 8.240 nan 0.000 0.439 76 L N 3.071 124.446 121.223 0.254 0.000 2.334 76 L HA 0.789 5.128 4.340 -0.001 0.000 0.270 76 L C -0.828 176.237 176.870 0.326 0.000 1.018 76 L CA -1.165 53.890 54.840 0.358 0.000 0.811 76 L CB 1.625 43.894 42.059 0.351 0.000 1.271 76 L HN 0.586 nan 8.230 nan 0.000 0.443 77 F N -0.071 120.006 119.950 0.211 0.000 2.601 77 F HA 0.785 5.312 4.527 -0.001 0.000 0.309 77 F C -0.416 175.519 175.800 0.224 0.000 1.089 77 F CA -0.286 57.776 58.000 0.104 0.000 0.940 77 F CB 2.289 41.263 39.000 -0.044 0.000 1.273 77 F HN 0.412 nan 8.300 nan 0.000 0.450 78 G N 2.874 111.286 108.800 -0.647 0.000 2.704 78 G HA2 0.519 4.479 3.960 -0.001 0.000 0.293 78 G HA3 0.519 4.479 3.960 -0.001 0.000 0.293 78 G C -2.874 171.796 174.900 -0.384 0.000 1.421 78 G CA -0.701 44.265 45.100 -0.224 0.000 0.870 78 G HN 0.810 nan 8.290 nan 0.000 0.492 79 Y N 1.250 121.510 120.300 -0.066 0.000 2.470 79 Y HA 0.635 5.185 4.550 -0.001 0.000 0.341 79 Y C 0.457 176.411 175.900 0.090 0.000 1.021 79 Y CA 0.067 58.169 58.100 0.002 0.000 1.025 79 Y CB 1.887 40.462 38.460 0.192 0.000 1.266 79 Y HN 1.714 nan 8.280 nan 0.000 0.448 80 S N 2.815 118.284 115.700 -0.386 0.000 3.790 80 S HA -0.315 4.155 4.470 -0.001 0.000 0.628 80 S C 1.384 175.838 174.600 -0.244 0.000 2.348 80 S CA 2.143 60.106 58.200 -0.395 0.000 3.927 80 S CB -1.676 61.115 63.200 -0.681 0.000 0.236 80 S HN 2.069 nan 8.310 nan 0.000 0.953 81 A N 0.941 123.488 122.820 -0.455 0.000 2.076 81 A HA 0.186 4.505 4.320 -0.001 0.000 0.220 81 A C 2.504 180.111 177.584 0.037 0.000 1.160 81 A CA 2.266 54.010 52.037 -0.488 0.000 0.653 81 A CB -1.641 16.634 19.000 -1.208 0.000 0.801 81 A HN 1.804 nan 8.150 nan 0.000 0.455 82 G N -1.127 107.778 108.800 0.174 0.000 2.470 82 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.220 82 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.220 82 G C 1.431 176.504 174.900 0.287 0.000 1.121 82 G CA 1.197 46.569 45.100 0.453 0.000 0.766 82 G HN 0.532 nan 8.290 nan 0.000 0.553 83 C N 1.088 120.496 119.300 0.180 0.000 2.446 83 C HA -0.045 4.415 4.460 -0.001 0.000 0.277 83 C C 3.489 178.616 174.990 0.228 0.000 1.275 83 C CA 1.460 60.546 59.018 0.114 0.000 1.727 83 C CB -0.754 27.074 27.740 0.146 0.000 2.010 83 C HN 0.614 nan 8.230 nan 0.000 0.486 84 S N 0.954 116.888 115.700 0.391 0.000 2.368 84 S HA -0.139 4.330 4.470 -0.001 0.000 0.224 84 S C 1.761 176.604 174.600 0.404 0.000 1.029 84 S CA 1.316 59.806 58.200 0.485 0.000 0.988 84 S CB -0.671 62.818 63.200 0.481 0.000 0.838 84 S HN 0.427 nan 8.310 nan 0.000 0.462 85 L N 2.146 123.588 121.223 0.366 0.000 2.093 85 L HA 0.220 4.560 4.340 -0.001 0.000 0.208 85 L C 2.690 179.324 176.870 -0.394 0.000 1.085 85 L CA 1.583 56.508 54.840 0.142 0.000 0.755 85 L CB -1.284 40.908 42.059 0.222 0.000 0.904 85 L HN 0.385 nan 8.230 nan 0.000 0.435 86 A N -1.149 121.425 122.820 -0.411 0.000 1.930 86 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 86 A C 2.242 179.670 177.584 -0.260 0.000 1.175 86 A CA 1.686 53.370 52.037 -0.587 0.000 0.627 86 A CB -1.077 17.846 19.000 -0.130 0.000 0.815 86 A HN 0.522 nan 8.150 nan 0.000 0.443 87 F N 1.003 120.834 119.950 -0.197 0.000 2.102 87 F HA -0.125 4.402 4.527 -0.001 0.000 0.298 87 F C 2.229 177.997 175.800 -0.053 0.000 1.105 87 F CA 2.001 59.940 58.000 -0.101 0.000 1.239 87 F CB -0.081 38.965 39.000 0.077 0.000 0.991 87 F HN 0.220 nan 8.300 nan 0.000 0.474 88 E N 0.531 120.713 120.200 -0.029 0.000 2.106 88 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 88 E C 2.404 178.886 176.600 -0.196 0.000 0.984 88 E CA 1.116 57.459 56.400 -0.095 0.000 0.806 88 E CB -0.766 29.011 29.700 0.128 0.000 0.750 88 E HN 0.498 nan 8.360 nan 0.000 0.458 89 A N 1.477 124.126 122.820 -0.285 0.000 1.930 89 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 89 A C 2.416 179.882 177.584 -0.197 0.000 1.175 89 A CA 1.721 53.596 52.037 -0.271 0.000 0.627 89 A CB -0.436 18.253 19.000 -0.519 0.000 0.815 89 A HN 0.256 nan 8.150 nan 0.000 0.443 90 A N 0.040 122.718 122.820 -0.237 0.000 1.902 90 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 90 A C 2.103 179.556 177.584 -0.218 0.000 1.181 90 A CA 1.778 53.701 52.037 -0.189 0.000 0.623 90 A CB -0.422 18.461 19.000 -0.195 0.000 0.818 90 A HN 0.532 nan 8.150 nan 0.000 0.443 91 K N -0.497 119.703 120.400 -0.334 0.000 2.097 91 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 91 K C 2.173 178.680 176.600 -0.155 0.000 1.049 91 K CA 1.597 57.719 56.287 -0.275 0.000 0.933 91 K CB -0.112 32.179 32.500 -0.348 0.000 0.717 91 K HN 0.340 nan 8.250 nan 0.000 0.442 92 K N 1.651 121.970 120.400 -0.135 0.000 2.002 92 K HA -0.099 4.220 4.320 -0.001 0.000 0.209 92 K C 1.849 178.408 176.600 -0.067 0.000 1.048 92 K CA 1.311 57.549 56.287 -0.081 0.000 0.930 92 K CB -0.364 32.098 32.500 -0.063 0.000 0.714 92 K HN 0.031 nan 8.250 nan 0.000 0.438 93 L N 0.579 121.758 121.223 -0.072 0.000 2.046 93 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 93 L C 2.340 179.182 176.870 -0.047 0.000 1.077 93 L CA 1.623 56.430 54.840 -0.054 0.000 0.747 93 L CB -0.414 41.615 42.059 -0.051 0.000 0.896 93 L HN 0.309 nan 8.230 nan 0.000 0.432 94 E N -0.144 120.021 120.200 -0.059 0.000 2.150 94 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 94 E C 2.178 178.755 176.600 -0.039 0.000 0.985 94 E CA 0.934 57.307 56.400 -0.046 0.000 0.814 94 E CB -0.258 29.408 29.700 -0.056 0.000 0.752 94 E HN 0.567 nan 8.360 nan 0.000 0.466 95 G N 0.728 109.499 108.800 -0.048 0.000 2.534 95 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 95 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 95 G C 1.305 176.189 174.900 -0.028 0.000 1.128 95 G CA 0.140 45.218 45.100 -0.037 0.000 0.784 95 G HN 0.175 nan 8.290 nan 0.000 0.542 96 Q N -0.914 118.869 119.800 -0.028 0.000 2.360 96 Q HA 0.281 4.621 4.340 -0.001 0.000 0.202 96 Q C 1.667 177.657 176.000 -0.016 0.000 0.915 96 Q CA 0.323 56.113 55.803 -0.022 0.000 0.943 96 Q CB 0.554 29.277 28.738 -0.024 0.000 1.064 96 Q HN 0.465 nan 8.270 nan 0.000 0.511 97 G N 1.012 109.802 108.800 -0.015 0.000 2.176 97 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.232 97 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.232 97 G C 0.034 174.930 174.900 -0.005 0.000 0.986 97 G CA -0.464 44.631 45.100 -0.009 0.000 0.643 97 G HN 0.011 nan 8.290 nan 0.000 0.522 98 R N -0.007 120.488 120.500 -0.009 0.000 2.560 98 R HA 0.627 4.967 4.340 -0.001 0.000 0.270 98 R C 0.590 176.892 176.300 0.002 0.000 1.074 98 R CA -0.748 55.351 56.100 -0.002 0.000 1.140 98 R CB 0.514 30.809 30.300 -0.008 0.000 1.073 98 R HN 0.323 nan 8.270 nan 0.000 0.527 99 I N 1.783 122.362 120.570 0.014 0.000 2.315 99 I HA 0.158 4.327 4.170 -0.001 0.000 0.291 99 I C -0.169 175.966 176.117 0.029 0.000 1.006 99 I CA -0.733 60.578 61.300 0.019 0.000 1.265 99 I CB 1.574 39.590 38.000 0.026 0.000 1.387 99 I HN 0.007 nan 8.210 nan 0.000 0.475 100 V N 7.051 126.979 119.914 0.022 0.000 2.328 100 V HA 0.107 4.227 4.120 -0.001 0.000 0.278 100 V C 0.889 177.005 176.094 0.036 0.000 1.021 100 V CA -0.216 62.105 62.300 0.035 0.000 0.838 100 V CB 1.221 33.052 31.823 0.013 0.000 0.999 100 V HN 0.828 nan 8.190 nan 0.000 0.447 101 Q N 4.764 124.596 119.800 0.052 0.000 2.079 101 Q HA -0.021 4.319 4.340 -0.001 0.000 0.200 101 Q C 0.810 176.831 176.000 0.035 0.000 0.974 101 Q CA 1.304 57.135 55.803 0.046 0.000 0.840 101 Q CB 0.376 29.150 28.738 0.059 0.000 0.898 101 Q HN 0.837 nan 8.270 nan 0.000 0.430 102 R N -1.524 119.000 120.500 0.040 0.000 2.709 102 R HA 0.484 4.824 4.340 -0.001 0.000 0.270 102 R C -1.720 174.591 176.300 0.018 0.000 1.038 102 R CA -0.732 55.377 56.100 0.014 0.000 0.872 102 R CB 0.629 30.931 30.300 0.003 0.000 1.259 102 R HN 0.007 nan 8.270 nan 0.000 0.473 103 I N 2.601 123.152 120.570 -0.032 0.000 2.466 103 I HA 0.415 4.584 4.170 -0.001 0.000 0.289 103 I C -0.410 175.637 176.117 -0.116 0.000 1.026 103 I CA -0.982 60.289 61.300 -0.049 0.000 1.078 103 I CB 2.050 39.982 38.000 -0.113 0.000 1.249 103 I HN 0.447 nan 8.210 nan 0.000 0.429 104 I N 6.580 127.117 120.570 -0.055 0.000 2.336 104 I HA 0.372 4.542 4.170 -0.001 0.000 0.292 104 I C -0.277 175.687 176.117 -0.256 0.000 0.991 104 I CA -0.380 60.874 61.300 -0.076 0.000 1.227 104 I CB 1.115 39.225 38.000 0.183 0.000 1.366 104 I HN 0.366 nan 8.210 nan 0.000 0.466 105 M N 6.629 126.063 119.600 -0.277 0.000 2.383 105 M HA 0.434 4.913 4.480 -0.001 0.000 0.325 105 M C -0.745 175.455 176.300 -0.167 0.000 1.092 105 M CA -0.831 54.279 55.300 -0.316 0.000 0.961 105 M CB 1.974 34.345 32.600 -0.382 0.000 1.672 105 M HN 0.132 nan 8.290 nan 0.000 0.438 106 V N 2.453 122.283 119.914 -0.139 0.000 2.313 106 V HA 0.167 4.287 4.120 -0.001 0.000 0.278 106 V C 0.126 176.320 176.094 0.166 0.000 1.017 106 V CA -0.303 62.024 62.300 0.045 0.000 0.823 106 V CB 0.733 32.593 31.823 0.061 0.000 1.010 106 V HN 1.015 nan 8.190 nan 0.000 0.443 107 D N 2.757 123.220 120.400 0.104 0.000 2.701 107 D HA -0.201 4.439 4.640 -0.001 0.000 0.235 107 D C 0.063 176.412 176.300 0.082 0.000 1.155 107 D CA 1.533 55.602 54.000 0.114 0.000 0.649 107 D CB -0.431 40.528 40.800 0.265 0.000 1.050 107 D HN 0.664 nan 8.370 nan 0.000 0.425 108 S N -0.829 114.830 115.700 -0.068 0.000 2.569 108 S HA 0.729 5.198 4.470 -0.001 0.000 0.280 108 S C -1.106 173.425 174.600 -0.116 0.000 1.111 108 S CA -0.743 57.454 58.200 -0.005 0.000 0.887 108 S CB 0.830 64.104 63.200 0.123 0.000 1.095 108 S HN 0.171 nan 8.310 nan 0.000 0.476 109 Y N 1.231 121.614 120.300 0.139 0.000 2.654 109 Y HA 0.525 5.075 4.550 -0.001 0.000 0.327 109 Y C 0.437 175.991 175.900 -0.577 0.000 1.122 109 Y CA -0.946 57.023 58.100 -0.217 0.000 1.227 109 Y CB 0.734 39.033 38.460 -0.269 0.000 1.370 109 Y HN 0.519 nan 8.280 nan 0.000 0.528 110 K N 1.454 121.118 120.400 -1.227 0.000 2.322 110 K HA 0.133 4.453 4.320 -0.001 0.000 0.283 110 K C -0.687 175.625 176.600 -0.480 0.000 1.042 110 K CA -0.543 55.031 56.287 -1.188 0.000 0.958 110 K CB 0.549 32.171 32.500 -1.465 0.000 0.984 110 K HN 0.409 nan 8.250 nan 0.000 0.473 111 K N 3.043 123.276 120.400 -0.280 0.000 2.378 111 K HA -0.038 4.281 4.320 -0.001 0.000 0.288 111 K C 0.537 177.041 176.600 -0.159 0.000 1.057 111 K CA 0.569 56.755 56.287 -0.167 0.000 0.971 111 K CB 0.825 33.213 32.500 -0.187 0.000 0.975 111 K HN 0.584 nan 8.250 nan 0.000 0.475 112 Q N 1.596 121.332 119.800 -0.108 0.000 2.353 112 Q HA 0.238 4.578 4.340 -0.001 0.000 0.240 112 Q C 0.004 175.978 176.000 -0.044 0.000 0.868 112 Q CA 0.131 55.877 55.803 -0.095 0.000 0.944 112 Q CB 0.800 29.467 28.738 -0.118 0.000 1.104 112 Q HN 0.765 nan 8.270 nan 0.000 0.531 113 G N -1.497 107.306 108.800 0.005 0.000 2.660 113 G HA2 0.334 4.293 3.960 -0.001 0.000 0.290 113 G HA3 0.334 4.293 3.960 -0.001 0.000 0.290 113 G C 0.009 174.865 174.900 -0.074 0.000 1.432 113 G CA -0.501 44.592 45.100 -0.011 0.000 0.807 113 G HN -0.075 nan 8.290 nan 0.000 0.485 114 V N 0.097 119.920 119.914 -0.151 0.000 2.307 114 V HA 0.328 4.448 4.120 -0.001 0.000 0.245 114 V C 1.734 177.565 176.094 -0.439 0.000 1.045 114 V CA 2.916 65.055 62.300 -0.269 0.000 1.024 114 V CB -0.840 30.854 31.823 -0.215 0.000 0.651 114 V HN 1.425 nan 8.190 nan 0.000 0.449 125 D N 1.864 122.280 120.400 0.027 0.000 2.424 125 D HA 0.213 4.853 4.640 -0.001 0.000 0.220 125 D C 1.754 178.057 176.300 0.005 0.000 1.150 125 D CA 0.666 54.672 54.000 0.010 0.000 0.831 125 D CB 0.989 41.776 40.800 -0.021 0.000 0.981 125 D HN 0.376 nan 8.370 nan 0.000 0.500 126 V N -0.222 119.689 119.914 -0.005 0.000 2.295 126 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 126 V C 2.116 178.193 176.094 -0.029 0.000 1.049 126 V CA 1.871 64.150 62.300 -0.036 0.000 1.024 126 V CB -0.830 30.937 31.823 -0.094 0.000 0.648 126 V HN 0.281 nan 8.190 nan 0.000 0.447 127 E N 2.123 122.308 120.200 -0.025 0.000 2.072 127 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 127 E C 2.193 178.801 176.600 0.012 0.000 0.985 127 E CA 1.438 57.830 56.400 -0.013 0.000 0.801 127 E CB -0.644 29.049 29.700 -0.011 0.000 0.750 127 E HN 0.620 nan 8.360 nan 0.000 0.452 128 A N 2.042 124.879 122.820 0.029 0.000 1.865 128 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 128 A C 2.354 179.967 177.584 0.048 0.000 1.191 128 A CA 1.448 53.514 52.037 0.048 0.000 0.623 128 A CB -0.846 18.198 19.000 0.073 0.000 0.826 128 A HN 0.287 nan 8.150 nan 0.000 0.444 129 L N -1.228 120.022 121.223 0.045 0.000 2.083 129 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 129 L C 2.865 179.758 176.870 0.038 0.000 1.083 129 L CA 1.352 56.219 54.840 0.045 0.000 0.752 129 L CB -0.404 41.670 42.059 0.025 0.000 0.899 129 L HN 0.452 nan 8.230 nan 0.000 0.433 130 M N -0.725 118.889 119.600 0.024 0.000 2.175 130 M HA -0.181 4.298 4.480 -0.001 0.000 0.264 130 M C 1.921 178.233 176.300 0.021 0.000 1.063 130 M CA 1.405 56.718 55.300 0.021 0.000 1.119 130 M CB -0.422 32.182 32.600 0.007 0.000 1.377 130 M HN 0.279 nan 8.290 nan 0.000 0.415 131 N N 0.266 118.979 118.700 0.022 0.000 2.142 131 N HA -0.107 4.632 4.740 -0.001 0.000 0.186 131 N C 1.735 177.260 175.510 0.026 0.000 1.023 131 N CA 1.211 54.274 53.050 0.022 0.000 0.852 131 N CB -0.599 37.903 38.487 0.024 0.000 0.998 131 N HN 0.148 nan 8.380 nan 0.000 0.424 132 V N 2.386 122.321 119.914 0.035 0.000 2.282 132 V HA -0.202 3.917 4.120 -0.001 0.000 0.249 132 V C 1.057 177.169 176.094 0.030 0.000 1.057 132 V CA 1.674 63.996 62.300 0.037 0.000 1.032 132 V CB -0.441 31.413 31.823 0.052 0.000 0.645 132 V HN 0.523 nan 8.190 nan 0.000 0.447 133 N N -0.409 118.309 118.700 0.030 0.000 2.380 133 N HA 0.142 4.881 4.740 -0.001 0.000 0.255 133 N C 1.252 176.769 175.510 0.012 0.000 1.158 133 N CA -0.246 52.816 53.050 0.021 0.000 0.878 133 N CB 0.267 38.768 38.487 0.024 0.000 1.138 133 N HN 0.410 nan 8.380 nan 0.000 0.509 134 R N 1.083 121.590 120.500 0.013 0.000 2.103 134 R HA -0.141 4.199 4.340 -0.001 0.000 0.242 134 R C 0.687 176.989 176.300 0.003 0.000 1.142 134 R CA 2.130 58.234 56.100 0.008 0.000 0.960 134 R CB -0.234 30.071 30.300 0.009 0.000 0.858 134 R HN 0.476 nan 8.270 nan 0.000 0.439 135 D N 0.385 120.787 120.400 0.003 0.000 2.749 135 D HA 0.158 4.797 4.640 -0.001 0.000 0.338 135 D C -1.105 175.193 176.300 -0.002 0.000 1.236 135 D CA -0.477 53.523 54.000 -0.001 0.000 0.845 135 D CB -0.238 40.563 40.800 0.001 0.000 1.080 135 D HN 0.281 nan 8.370 nan 0.000 0.497 136 N N 0.276 118.971 118.700 -0.007 0.000 2.437 136 N HA 0.242 4.982 4.740 -0.001 0.000 0.259 136 N C 0.789 176.289 175.510 -0.018 0.000 0.983 136 N CA -0.291 52.753 53.050 -0.009 0.000 0.937 136 N CB 1.429 39.911 38.487 -0.007 0.000 1.122 136 N HN 0.137 nan 8.380 nan 0.000 0.499 137 E N 2.884 123.076 120.200 -0.013 0.000 2.086 137 E HA -0.245 4.104 4.350 -0.001 0.000 0.200 137 E C 1.817 178.402 176.600 -0.025 0.000 1.012 137 E CA 2.002 58.393 56.400 -0.015 0.000 0.812 137 E CB -0.184 29.510 29.700 -0.010 0.000 0.743 137 E HN 0.765 nan 8.360 nan 0.000 0.453 138 A N 0.100 122.906 122.820 -0.024 0.000 1.884 138 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 138 A C 1.751 179.294 177.584 -0.069 0.000 1.197 138 A CA 1.750 53.767 52.037 -0.032 0.000 0.637 138 A CB -0.722 18.267 19.000 -0.019 0.000 0.827 138 A HN 0.245 nan 8.150 nan 0.000 0.450 139 L N -0.030 121.139 121.223 -0.090 0.000 2.660 139 L HA 0.133 4.473 4.340 -0.001 0.000 0.238 139 L C 2.095 178.893 176.870 -0.120 0.000 1.161 139 L CA 1.137 55.879 54.840 -0.164 0.000 0.937 139 L CB -1.503 40.462 42.059 -0.156 0.000 1.122 139 L HN 0.601 nan 8.230 nan 0.000 0.435 140 N N -1.553 117.104 118.700 -0.073 0.000 2.220 140 N HA 0.075 4.814 4.740 -0.001 0.000 0.195 140 N C 1.096 176.587 175.510 -0.033 0.000 1.123 140 N CA 0.553 53.576 53.050 -0.044 0.000 0.874 140 N CB 0.137 38.608 38.487 -0.027 0.000 0.995 140 N HN 0.386 nan 8.380 nan 0.000 0.498 141 S N 0.570 116.246 115.700 -0.039 0.000 2.580 141 S HA -0.010 4.459 4.470 -0.001 0.000 0.261 141 S C 1.221 175.818 174.600 -0.006 0.000 1.366 141 S CA 0.450 58.639 58.200 -0.019 0.000 0.996 141 S CB 0.649 63.839 63.200 -0.017 0.000 0.902 141 S HN 0.612 nan 8.310 nan 0.000 0.566 142 E N 1.437 121.641 120.200 0.007 0.000 2.072 142 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 142 E C 2.066 178.691 176.600 0.042 0.000 0.985 142 E CA 1.423 57.834 56.400 0.020 0.000 0.801 142 E CB -1.119 28.586 29.700 0.008 0.000 0.750 142 E HN 0.775 nan 8.360 nan 0.000 0.452 143 A N 1.507 124.351 122.820 0.039 0.000 1.933 143 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 143 A C 2.554 180.203 177.584 0.107 0.000 1.175 143 A CA 1.704 53.785 52.037 0.074 0.000 0.628 143 A CB -0.549 18.493 19.000 0.070 0.000 0.814 143 A HN 0.175 nan 8.150 nan 0.000 0.444 144 V N 1.101 121.029 119.914 0.024 0.000 2.300 144 V HA -0.224 3.896 4.120 -0.001 0.000 0.241 144 V C 2.485 178.556 176.094 -0.039 0.000 1.034 144 V CA 1.996 64.240 62.300 -0.093 0.000 1.021 144 V CB -0.811 30.802 31.823 -0.350 0.000 0.662 144 V HN 0.832 nan 8.190 nan 0.000 0.458 145 K N 0.715 121.101 120.400 -0.023 0.000 2.127 145 K HA -0.384 3.935 4.320 -0.001 0.000 0.212 145 K C 2.062 178.706 176.600 0.073 0.000 1.050 145 K CA 2.798 59.093 56.287 0.013 0.000 0.929 145 K CB -0.851 31.664 32.500 0.025 0.000 0.715 145 K HN 0.595 nan 8.250 nan 0.000 0.457 146 H N 0.516 119.602 119.070 0.027 0.000 2.319 146 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 146 H C 1.915 177.291 175.328 0.079 0.000 1.092 146 H CA 2.315 58.392 56.048 0.048 0.000 1.302 146 H CB -0.360 29.431 29.762 0.048 0.000 1.373 146 H HN 0.434 nan 8.280 nan 0.000 0.497 147 G N -0.650 108.172 108.800 0.037 0.000 3.277 147 G HA2 0.031 3.991 3.960 -0.001 0.000 0.243 147 G HA3 0.031 3.991 3.960 -0.001 0.000 0.243 147 G C 1.387 176.400 174.900 0.188 0.000 1.107 147 G CA 0.346 45.469 45.100 0.038 0.000 0.771 147 G HN 0.400 nan 8.290 nan 0.000 0.544 148 L N 1.028 122.356 121.223 0.175 0.000 1.989 148 L HA 0.000 4.340 4.340 -0.001 0.000 0.211 148 L C 2.629 179.621 176.870 0.203 0.000 1.071 148 L CA 2.101 57.077 54.840 0.227 0.000 0.749 148 L CB -0.432 41.647 42.059 0.034 0.000 0.890 148 L HN 0.117 nan 8.230 nan 0.000 0.431 149 K N -0.985 119.479 120.400 0.106 0.000 2.009 149 K HA -0.271 4.048 4.320 -0.001 0.000 0.210 149 K C 2.201 178.885 176.600 0.139 0.000 1.049 149 K CA 1.844 58.186 56.287 0.092 0.000 0.929 149 K CB -0.366 32.153 32.500 0.031 0.000 0.714 149 K HN 0.326 nan 8.250 nan 0.000 0.440 150 Q N 1.628 121.501 119.800 0.120 0.000 2.119 150 Q HA -0.140 4.200 4.340 -0.001 0.000 0.201 150 Q C 1.841 177.985 176.000 0.239 0.000 0.972 150 Q CA 1.704 57.605 55.803 0.165 0.000 0.847 150 Q CB -0.024 28.772 28.738 0.096 0.000 0.903 150 Q HN 0.177 nan 8.270 nan 0.000 0.433 151 K N -1.201 119.341 120.400 0.237 0.000 2.057 151 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 151 K C 1.833 178.604 176.600 0.286 0.000 1.050 151 K CA 1.645 58.089 56.287 0.262 0.000 0.935 151 K CB -0.097 32.512 32.500 0.182 0.000 0.715 151 K HN 0.248 nan 8.250 nan 0.000 0.439 152 T N -0.368 114.354 114.554 0.281 0.000 2.777 152 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 152 T C 1.553 176.399 174.700 0.243 0.000 1.040 152 T CA 1.708 63.956 62.100 0.246 0.000 1.141 152 T CB -0.434 68.553 68.868 0.197 0.000 0.868 152 T HN 0.455 nan 8.240 nan 0.000 0.444 153 H N 1.550 120.721 119.070 0.169 0.000 2.353 153 H HA 0.088 4.644 4.556 -0.001 0.000 0.300 153 H C 2.187 177.671 175.328 0.260 0.000 1.090 153 H CA 1.599 57.761 56.048 0.189 0.000 1.327 153 H CB -0.506 29.337 29.762 0.136 0.000 1.383 153 H HN 0.296 nan 8.280 nan 0.000 0.508 154 A N 0.122 123.051 122.820 0.181 0.000 1.902 154 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 154 A C 2.539 180.210 177.584 0.144 0.000 1.181 154 A CA 1.366 53.523 52.037 0.200 0.000 0.623 154 A CB -1.302 17.934 19.000 0.395 0.000 0.818 154 A HN 0.635 nan 8.150 nan 0.000 0.443 155 F N -1.509 118.250 119.950 -0.319 0.000 2.146 155 F HA -0.176 4.350 4.527 -0.001 0.000 0.298 155 F C 2.265 177.940 175.800 -0.209 0.000 1.096 155 F CA 1.417 58.916 58.000 -0.834 0.000 1.275 155 F CB -0.134 38.356 39.000 -0.850 0.000 1.008 155 F HN 0.436 nan 8.300 nan 0.000 0.480 156 Y N 1.013 121.289 120.300 -0.040 0.000 2.145 156 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 156 Y C 2.476 178.370 175.900 -0.009 0.000 1.145 156 Y CA 1.986 60.050 58.100 -0.061 0.000 1.148 156 Y CB -0.852 37.571 38.460 -0.062 0.000 0.981 156 Y HN -0.066 nan 8.280 nan 0.000 0.507 157 S N -0.368 115.244 115.700 -0.147 0.000 2.382 157 S HA -0.237 4.232 4.470 -0.001 0.000 0.228 157 S C 1.730 176.279 174.600 -0.085 0.000 1.027 157 S CA 1.386 59.456 58.200 -0.216 0.000 0.991 157 S CB -0.911 62.190 63.200 -0.165 0.000 0.823 157 S HN 0.729 nan 8.310 nan 0.000 0.469 158 Y N 1.144 121.431 120.300 -0.020 0.000 2.145 158 Y HA -0.234 4.316 4.550 -0.001 0.000 0.286 158 Y C 2.229 178.160 175.900 0.052 0.000 1.145 158 Y CA 1.574 59.730 58.100 0.094 0.000 1.148 158 Y CB -0.764 37.866 38.460 0.282 0.000 0.981 158 Y HN 0.292 nan 8.280 nan 0.000 0.507 159 Y N 0.794 120.992 120.300 -0.170 0.000 2.114 159 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 159 Y C 2.614 178.305 175.900 -0.348 0.000 1.143 159 Y CA 2.686 60.615 58.100 -0.285 0.000 1.135 159 Y CB -0.956 37.365 38.460 -0.233 0.000 0.980 159 Y HN 0.066 nan 8.280 nan 0.000 0.499 160 V N -0.790 118.841 119.914 -0.471 0.000 2.392 160 V HA -0.304 3.816 4.120 -0.001 0.000 0.249 160 V C 1.444 177.243 176.094 -0.493 0.000 1.059 160 V CA 2.509 64.457 62.300 -0.587 0.000 1.051 160 V CB -1.141 30.302 31.823 -0.632 0.000 0.658 160 V HN 0.466 nan 8.190 nan 0.000 0.455 161 N N 0.517 118.984 118.700 -0.388 0.000 2.422 161 N HA 0.231 4.971 4.740 -0.001 0.000 0.181 161 N C 0.344 175.678 175.510 -0.294 0.000 1.080 161 N CA 0.030 52.907 53.050 -0.289 0.000 0.893 161 N CB 0.036 38.409 38.487 -0.191 0.000 0.973 161 N HN 0.500 nan 8.380 nan 0.000 0.456 162 L N 1.544 122.519 121.223 -0.413 0.000 2.453 162 L HA 0.235 4.575 4.340 -0.001 0.000 0.272 162 L C -0.685 176.033 176.870 -0.254 0.000 1.182 162 L CA 0.497 55.108 54.840 -0.382 0.000 0.858 162 L CB 0.305 42.026 42.059 -0.563 0.000 1.120 162 L HN 0.052 nan 8.230 nan 0.000 0.474 163 I N 4.567 125.047 120.570 -0.150 0.000 2.493 163 I HA 0.210 4.380 4.170 -0.001 0.000 0.279 163 I C -0.368 175.732 176.117 -0.029 0.000 1.045 163 I CA -0.309 60.934 61.300 -0.095 0.000 1.106 163 I CB 1.342 39.297 38.000 -0.075 0.000 1.216 163 I HN 0.550 nan 8.210 nan 0.000 0.459 164 S N 4.073 119.769 115.700 -0.007 0.000 2.499 164 S HA 0.470 4.940 4.470 -0.001 0.000 0.275 164 S C 0.340 175.002 174.600 0.104 0.000 1.257 164 S CA -0.485 57.785 58.200 0.116 0.000 1.050 164 S CB 0.969 64.271 63.200 0.169 0.000 0.937 164 S HN 0.736 nan 8.310 nan 0.000 0.490 165 T N 0.066 114.720 114.554 0.166 0.000 2.910 165 T HA 0.909 5.259 4.350 -0.001 0.000 0.287 165 T C 0.437 175.257 174.700 0.201 0.000 1.050 165 T CA -0.179 61.996 62.100 0.125 0.000 1.011 165 T CB 1.213 70.119 68.868 0.064 0.000 1.195 165 T HN 1.174 nan 8.240 nan 0.000 0.540 166 G N 0.475 109.359 108.800 0.140 0.000 2.741 166 G HA2 0.045 4.004 3.960 -0.001 0.000 0.222 166 G HA3 0.045 4.004 3.960 -0.001 0.000 0.222 166 G C -1.061 173.979 174.900 0.234 0.000 1.364 166 G CA -0.200 44.983 45.100 0.139 0.000 0.866 166 G HN 1.004 nan 8.290 nan 0.000 0.555 167 Q N -1.702 118.198 119.800 0.168 0.000 2.495 167 Q HA 0.678 5.018 4.340 -0.001 0.000 0.287 167 Q C -0.137 175.915 176.000 0.087 0.000 1.078 167 Q CA -0.678 55.247 55.803 0.204 0.000 0.793 167 Q CB 2.815 31.627 28.738 0.124 0.000 1.459 167 Q HN 1.483 nan 8.270 nan 0.000 0.422 168 V N -2.174 117.808 119.914 0.114 0.000 3.019 168 V HA 0.484 4.603 4.120 -0.001 0.000 0.317 168 V C 0.060 176.177 176.094 0.039 0.000 1.094 168 V CA -0.729 61.575 62.300 0.007 0.000 1.000 168 V CB 1.861 33.665 31.823 -0.032 0.000 1.060 168 V HN 0.755 nan 8.190 nan 0.000 0.443 169 K N 1.281 121.689 120.400 0.013 0.000 2.323 169 K HA 0.447 4.767 4.320 -0.001 0.000 0.197 169 K C 1.002 177.617 176.600 0.025 0.000 1.043 169 K CA 0.737 57.038 56.287 0.022 0.000 0.997 169 K CB 0.373 32.880 32.500 0.013 0.000 0.807 169 K HN 0.909 nan 8.250 nan 0.000 0.497 170 A N 2.319 125.149 122.820 0.018 0.000 2.520 170 A HA -0.005 4.314 4.320 -0.001 0.000 0.235 170 A C -0.300 177.297 177.584 0.022 0.000 1.065 170 A CA -0.074 51.974 52.037 0.017 0.000 0.764 170 A CB 0.119 19.122 19.000 0.005 0.000 1.002 170 A HN 0.089 nan 8.150 nan 0.000 0.502 171 D N 0.178 120.587 120.400 0.015 0.000 2.362 171 D HA 0.424 5.064 4.640 -0.001 0.000 0.242 171 D C -0.204 176.086 176.300 -0.016 0.000 1.132 171 D CA 0.704 54.712 54.000 0.013 0.000 0.907 171 D CB 0.786 41.587 40.800 0.001 0.000 1.195 171 D HN 0.378 nan 8.370 nan 0.000 0.429 172 I N 1.524 122.092 120.570 -0.004 0.000 2.466 172 I HA 0.157 4.327 4.170 -0.001 0.000 0.289 172 I C -0.656 175.414 176.117 -0.078 0.000 1.026 172 I CA -0.773 60.488 61.300 -0.064 0.000 1.078 172 I CB 1.842 39.795 38.000 -0.079 0.000 1.249 172 I HN -0.020 nan 8.210 nan 0.000 0.429 173 D N 6.590 126.823 120.400 -0.277 0.000 2.278 173 D HA 0.501 5.140 4.640 -0.001 0.000 0.245 173 D C -0.992 175.048 176.300 -0.434 0.000 1.052 173 D CA -0.328 53.318 54.000 -0.591 0.000 0.834 173 D CB 3.019 43.130 40.800 -1.149 0.000 1.194 173 D HN 0.163 nan 8.370 nan 0.000 0.481 174 L N 2.896 123.937 121.223 -0.303 0.000 2.356 174 L HA 0.433 4.773 4.340 -0.001 0.000 0.277 174 L C -1.675 175.284 176.870 0.148 0.000 0.996 174 L CA -0.867 53.945 54.840 -0.047 0.000 0.822 174 L CB 1.651 43.754 42.059 0.073 0.000 1.256 174 L HN 0.212 nan 8.230 nan 0.000 0.413 175 L N 5.308 126.671 121.223 0.233 0.000 2.257 175 L HA 0.626 4.965 4.340 -0.001 0.000 0.290 175 L C 0.081 177.028 176.870 0.130 0.000 1.044 175 L CA 0.250 55.238 54.840 0.247 0.000 0.810 175 L CB 1.133 43.326 42.059 0.223 0.000 1.193 175 L HN 0.855 nan 8.230 nan 0.000 0.425 176 T N 1.300 115.919 114.554 0.109 0.000 2.928 176 T HA 0.471 4.821 4.350 -0.001 0.000 0.284 176 T C 0.379 175.126 174.700 0.078 0.000 1.008 176 T CA -0.513 61.653 62.100 0.110 0.000 1.057 176 T CB 1.253 70.205 68.868 0.139 0.000 1.018 176 T HN 0.712 nan 8.240 nan 0.000 0.493 177 S N 0.774 116.537 115.700 0.104 0.000 2.573 177 S HA 0.305 4.775 4.470 -0.001 0.000 0.277 177 S C 1.739 176.365 174.600 0.043 0.000 1.346 177 S CA -0.084 58.168 58.200 0.086 0.000 1.034 177 S CB -0.072 63.197 63.200 0.115 0.000 0.879 177 S HN 1.047 nan 8.310 nan 0.000 0.528 178 G N 2.085 110.897 108.800 0.021 0.000 2.598 178 G HA2 0.342 4.301 3.960 -0.001 0.000 0.215 178 G HA3 0.342 4.301 3.960 -0.001 0.000 0.215 178 G C 0.428 175.342 174.900 0.022 0.000 1.131 178 G CA 0.457 45.541 45.100 -0.026 0.000 0.785 178 G HN 1.052 nan 8.290 nan 0.000 0.539 179 A N 0.255 123.113 122.820 0.063 0.000 2.295 179 A HA 0.538 4.858 4.320 -0.001 0.000 0.318 179 A C -0.287 177.361 177.584 0.108 0.000 1.134 179 A CA -0.638 51.447 52.037 0.080 0.000 0.827 179 A CB 0.713 19.770 19.000 0.095 0.000 1.136 179 A HN 0.166 nan 8.150 nan 0.000 0.493 180 D N -0.072 120.389 120.400 0.101 0.000 2.382 180 D HA 0.399 5.039 4.640 -0.001 0.000 0.240 180 D C -1.088 175.337 176.300 0.209 0.000 1.146 180 D CA 1.209 55.278 54.000 0.114 0.000 0.897 180 D CB 0.912 41.749 40.800 0.061 0.000 1.197 180 D HN 0.325 nan 8.370 nan 0.000 0.432 181 F N 0.862 120.805 119.950 -0.013 0.000 2.615 181 F HA 0.182 4.708 4.527 -0.001 0.000 0.312 181 F C -1.497 174.241 175.800 -0.104 0.000 1.119 181 F CA -1.094 56.880 58.000 -0.044 0.000 0.979 181 F CB 1.956 40.947 39.000 -0.016 0.000 1.266 181 F HN 0.047 nan 8.300 nan 0.000 0.444 182 D N 5.382 125.210 120.400 -0.953 0.000 2.414 182 D HA 0.295 4.935 4.640 -0.001 0.000 0.232 182 D C -0.622 174.925 176.300 -1.255 0.000 1.070 182 D CA -0.359 53.153 54.000 -0.813 0.000 0.839 182 D CB 0.876 41.392 40.800 -0.473 0.000 1.079 182 D HN 0.538 nan 8.370 nan 0.000 0.521 183 I N 5.279 125.263 120.570 -0.977 0.000 2.828 183 I HA 0.118 4.288 4.170 -0.001 0.000 0.292 183 I C -2.061 173.660 176.117 -0.660 0.000 1.206 183 I CA -1.029 59.768 61.300 -0.837 0.000 1.420 183 I CB 0.236 37.863 38.000 -0.622 0.000 1.368 183 I HN 0.410 nan 8.210 nan 0.000 0.556 184 P HA 0.036 nan 4.420 nan 0.000 0.273 184 P C 0.518 177.486 177.300 -0.555 0.000 1.250 184 P CA -0.315 62.389 63.100 -0.661 0.000 0.793 184 P CB 0.468 31.510 31.700 -1.096 0.000 1.011 185 E N 1.045 121.038 120.200 -0.344 0.000 2.204 185 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 185 E C 0.975 177.506 176.600 -0.114 0.000 0.989 185 E CA 1.239 57.538 56.400 -0.168 0.000 0.824 185 E CB -0.103 29.582 29.700 -0.026 0.000 0.756 185 E HN 0.583 nan 8.360 nan 0.000 0.477 186 W N 0.698 121.926 121.300 -0.121 0.000 3.256 186 W HA 0.312 4.971 4.660 -0.001 0.000 0.269 186 W C 0.144 176.568 176.519 -0.158 0.000 1.310 186 W CA -0.285 56.977 57.345 -0.137 0.000 1.673 186 W CB -0.583 28.794 29.460 -0.138 0.000 1.115 186 W HN -0.169 nan 8.180 nan 0.000 0.686 187 L N 0.828 121.800 121.223 -0.418 0.000 2.323 187 L HA 0.904 5.243 4.340 -0.001 0.000 0.265 187 L C -0.108 176.551 176.870 -0.350 0.000 1.012 187 L CA -0.885 53.718 54.840 -0.395 0.000 0.820 187 L CB 1.806 43.543 42.059 -0.536 0.000 1.334 187 L HN -0.189 nan 8.230 nan 0.000 0.427 188 A N 0.430 123.042 122.820 -0.347 0.000 2.587 188 A HA 0.687 5.007 4.320 -0.001 0.000 0.293 188 A C -0.527 176.854 177.584 -0.340 0.000 1.087 188 A CA -0.373 51.468 52.037 -0.326 0.000 0.692 188 A CB 1.817 20.640 19.000 -0.295 0.000 1.291 188 A HN 0.689 nan 8.150 nan 0.000 0.407 189 S N -0.656 114.920 115.700 -0.207 0.000 2.608 189 S HA 0.255 4.724 4.470 -0.001 0.000 0.261 189 S C 0.038 174.395 174.600 -0.405 0.000 1.314 189 S CA 0.245 58.406 58.200 -0.065 0.000 0.992 189 S CB 0.086 63.372 63.200 0.144 0.000 0.935 189 S HN 0.736 nan 8.310 nan 0.000 0.564 190 W N 0.069 121.125 121.300 -0.407 0.000 3.256 190 W HA 0.279 4.938 4.660 -0.001 0.000 0.269 190 W C 2.084 178.069 176.519 -0.889 0.000 1.310 190 W CA -0.158 56.756 57.345 -0.718 0.000 1.673 190 W CB -0.343 28.652 29.460 -0.775 0.000 1.115 190 W HN 0.919 nan 8.180 nan 0.000 0.686 191 E N 1.322 121.151 120.200 -0.619 0.000 2.048 191 E HA -0.260 4.090 4.350 -0.001 0.000 0.202 191 E C 1.409 177.946 176.600 -0.105 0.000 1.021 191 E CA 1.683 57.941 56.400 -0.237 0.000 0.825 191 E CB 0.106 29.841 29.700 0.057 0.000 0.756 191 E HN 0.152 nan 8.360 nan 0.000 0.454 192 E N -0.761 119.384 120.200 -0.093 0.000 2.502 192 E HA 0.002 4.351 4.350 -0.001 0.000 0.194 192 E C 1.121 177.711 176.600 -0.016 0.000 1.062 192 E CA 0.525 56.900 56.400 -0.041 0.000 0.867 192 E CB 0.606 30.279 29.700 -0.045 0.000 0.888 192 E HN 0.314 nan 8.360 nan 0.000 0.510 193 A N 0.549 123.351 122.820 -0.029 0.000 2.218 193 A HA 0.048 4.367 4.320 -0.001 0.000 0.209 193 A C 1.197 178.904 177.584 0.205 0.000 1.168 193 A CA 0.543 52.633 52.037 0.088 0.000 0.804 193 A CB 0.325 19.327 19.000 0.002 0.000 0.834 193 A HN 0.105 nan 8.150 nan 0.000 0.482 194 T N -1.716 112.899 114.554 0.102 0.000 2.909 194 T HA 0.390 4.740 4.350 -0.001 0.000 0.299 194 T C 0.781 175.524 174.700 0.070 0.000 1.073 194 T CA 0.337 62.499 62.100 0.104 0.000 0.999 194 T CB 1.543 70.463 68.868 0.085 0.000 1.098 194 T HN 0.253 nan 8.240 nan 0.000 0.477 195 T N 0.811 115.403 114.554 0.063 0.000 3.107 195 T HA 0.379 4.728 4.350 -0.001 0.000 0.249 195 T C 1.124 175.853 174.700 0.049 0.000 1.096 195 T CA 0.256 62.386 62.100 0.050 0.000 1.012 195 T CB -0.001 68.891 68.868 0.040 0.000 0.977 195 T HN 0.673 nan 8.240 nan 0.000 0.527 196 G N 1.130 109.963 108.800 0.055 0.000 2.630 196 G HA2 0.640 4.600 3.960 -0.001 0.000 0.223 196 G HA3 0.640 4.600 3.960 -0.001 0.000 0.223 196 G C -0.324 174.617 174.900 0.069 0.000 1.434 196 G CA -0.607 44.525 45.100 0.052 0.000 1.057 196 G HN 0.592 nan 8.290 nan 0.000 0.570 197 A N -1.332 121.528 122.820 0.066 0.000 2.310 197 A HA 0.556 4.876 4.320 -0.001 0.000 0.299 197 A C -1.376 176.291 177.584 0.139 0.000 1.147 197 A CA -0.378 51.710 52.037 0.084 0.000 0.818 197 A CB 0.681 19.710 19.000 0.048 0.000 1.096 197 A HN 0.694 nan 8.150 nan 0.000 0.495 198 Y N 2.540 122.839 120.300 -0.001 0.000 2.334 198 Y HA 0.584 5.134 4.550 -0.001 0.000 0.336 198 Y C 0.012 175.897 175.900 -0.024 0.000 0.960 198 Y CA -1.044 57.053 58.100 -0.005 0.000 1.164 198 Y CB 0.846 39.335 38.460 0.050 0.000 1.155 198 Y HN 0.779 nan 8.280 nan 0.000 0.478 199 R N 7.887 128.261 120.500 -0.211 0.000 2.670 199 R HA 0.773 5.113 4.340 -0.001 0.000 0.289 199 R C -1.366 174.681 176.300 -0.420 0.000 0.965 199 R CA -0.834 55.079 56.100 -0.313 0.000 0.899 199 R CB 1.309 31.477 30.300 -0.219 0.000 1.173 199 R HN 0.879 nan 8.270 nan 0.000 0.456 200 M N 1.621 121.055 119.600 -0.277 0.000 2.484 200 M HA 0.558 5.038 4.480 -0.001 0.000 0.289 200 M C -1.774 174.568 176.300 0.070 0.000 1.206 200 M CA -0.965 54.263 55.300 -0.120 0.000 0.892 200 M CB 2.696 35.178 32.600 -0.197 0.000 1.712 200 M HN 0.546 nan 8.290 nan 0.000 0.462 201 K N 1.412 121.926 120.400 0.189 0.000 2.525 201 K HA 0.485 4.805 4.320 -0.001 0.000 0.254 201 K C -1.566 175.066 176.600 0.053 0.000 0.934 201 K CA -0.701 55.659 56.287 0.122 0.000 0.802 201 K CB 3.124 35.706 32.500 0.138 0.000 1.295 201 K HN 0.913 nan 8.250 nan 0.000 0.433 202 R N 2.098 122.582 120.500 -0.026 0.000 2.347 202 R HA 0.281 4.621 4.340 -0.001 0.000 0.304 202 R C -0.051 176.119 176.300 -0.217 0.000 1.072 202 R CA 0.211 56.257 56.100 -0.089 0.000 0.980 202 R CB 0.657 30.891 30.300 -0.111 0.000 0.986 202 R HN 0.786 nan 8.270 nan 0.000 0.448 203 G N 2.856 111.538 108.800 -0.197 0.000 2.782 203 G HA2 0.434 4.393 3.960 -0.001 0.000 0.201 203 G HA3 0.434 4.393 3.960 -0.001 0.000 0.201 203 G C -1.158 173.443 174.900 -0.499 0.000 1.374 203 G CA -0.677 44.265 45.100 -0.264 0.000 1.039 203 G HN 0.453 nan 8.290 nan 0.000 0.576 204 F N -0.638 119.314 119.950 0.004 0.000 2.546 204 F HA 0.680 5.207 4.527 -0.001 0.000 0.320 204 F C 0.748 176.557 175.800 0.015 0.000 1.076 204 F CA 0.096 58.101 58.000 0.008 0.000 0.928 204 F CB 1.877 40.874 39.000 -0.005 0.000 1.189 204 F HN 1.089 nan 8.300 nan 0.000 0.465 205 G N 0.878 109.798 108.800 0.199 0.000 2.795 205 G HA2 0.094 4.054 3.960 -0.001 0.000 0.664 205 G HA3 0.094 4.054 3.960 -0.001 0.000 0.664 205 G C -0.433 174.530 174.900 0.106 0.000 1.381 205 G CA -0.729 44.450 45.100 0.132 0.000 0.853 205 G HN 1.067 nan 8.290 nan 0.000 0.545 206 T N -2.924 111.691 114.554 0.102 0.000 2.849 206 T HA 0.496 4.845 4.350 -0.001 0.000 0.284 206 T C 1.327 176.112 174.700 0.141 0.000 1.004 206 T CA 0.977 63.147 62.100 0.116 0.000 1.021 206 T CB 1.479 70.413 68.868 0.110 0.000 1.013 206 T HN 1.338 nan 8.240 nan 0.000 0.527 207 H N 1.791 120.900 119.070 0.065 0.000 2.292 207 H HA -0.165 4.391 4.556 -0.001 0.000 0.292 207 H C 2.239 177.680 175.328 0.188 0.000 1.100 207 H CA 2.795 58.899 56.048 0.093 0.000 1.238 207 H CB -0.752 29.007 29.762 -0.005 0.000 1.355 207 H HN 0.799 nan 8.280 nan 0.000 0.484 208 A N -0.043 122.863 122.820 0.144 0.000 2.209 208 A HA -0.081 4.238 4.320 -0.001 0.000 0.212 208 A C 1.837 179.490 177.584 0.114 0.000 1.158 208 A CA 1.369 53.478 52.037 0.120 0.000 0.742 208 A CB -0.391 18.692 19.000 0.139 0.000 0.790 208 A HN 0.864 nan 8.150 nan 0.000 0.472 209 E N -1.486 118.763 120.200 0.082 0.000 2.562 209 E HA 0.212 4.562 4.350 -0.001 0.000 0.214 209 E C 1.356 177.963 176.600 0.012 0.000 0.979 209 E CA -0.136 56.296 56.400 0.053 0.000 1.002 209 E CB -0.237 29.496 29.700 0.055 0.000 1.048 209 E HN 0.485 nan 8.360 nan 0.000 0.488 210 M N 0.744 120.332 119.600 -0.020 0.000 2.202 210 M HA -0.070 4.410 4.480 -0.001 0.000 0.262 210 M C 1.290 177.514 176.300 -0.126 0.000 1.063 210 M CA 1.469 56.730 55.300 -0.066 0.000 1.097 210 M CB -0.101 32.447 32.600 -0.087 0.000 1.382 210 M HN 0.206 nan 8.290 nan 0.000 0.413 211 L N -0.546 120.550 121.223 -0.212 0.000 2.984 211 L HA 0.257 4.597 4.340 -0.001 0.000 0.246 211 L C -0.183 176.656 176.870 -0.053 0.000 1.268 211 L CA -0.327 54.420 54.840 -0.154 0.000 1.054 211 L CB 0.040 41.958 42.059 -0.236 0.000 1.393 211 L HN 0.175 nan 8.230 nan 0.000 0.532 212 Q N -0.664 119.116 119.800 -0.033 0.000 2.565 212 Q HA 0.695 5.035 4.340 -0.001 0.000 0.294 212 Q C 0.276 176.270 176.000 -0.010 0.000 1.005 212 Q CA 0.379 56.177 55.803 -0.008 0.000 0.771 212 Q CB 2.170 30.915 28.738 0.012 0.000 1.486 212 Q HN 0.213 nan 8.270 nan 0.000 0.422 213 G N 1.348 110.143 108.800 -0.008 0.000 2.574 213 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.282 213 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.282 213 G C 0.302 175.186 174.900 -0.028 0.000 1.257 213 G CA 0.706 45.798 45.100 -0.013 0.000 0.956 213 G HN 0.614 nan 8.290 nan 0.000 0.560 214 E N 0.121 120.302 120.200 -0.032 0.000 2.208 214 E HA 0.054 4.403 4.350 -0.001 0.000 0.193 214 E C 2.842 179.395 176.600 -0.078 0.000 0.988 214 E CA 2.056 58.423 56.400 -0.055 0.000 0.828 214 E CB -0.395 29.273 29.700 -0.053 0.000 0.763 214 E HN 0.788 nan 8.360 nan 0.000 0.478 215 T N -0.680 113.845 114.554 -0.047 0.000 2.915 215 T HA -0.120 4.230 4.350 -0.001 0.000 0.269 215 T C 1.841 176.514 174.700 -0.046 0.000 1.071 215 T CA 0.816 62.893 62.100 -0.038 0.000 1.132 215 T CB -0.248 68.642 68.868 0.037 0.000 0.878 215 T HN 0.121 nan 8.240 nan 0.000 0.479 216 L N 2.099 123.295 121.223 -0.045 0.000 2.012 216 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 216 L C 1.927 178.757 176.870 -0.067 0.000 1.073 216 L CA 2.009 56.819 54.840 -0.049 0.000 0.748 216 L CB -0.995 41.038 42.059 -0.043 0.000 0.891 216 L HN 0.125 nan 8.230 nan 0.000 0.431 217 D N -0.317 120.033 120.400 -0.084 0.000 2.123 217 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 217 D C 2.275 178.495 176.300 -0.133 0.000 0.992 217 D CA 1.520 55.461 54.000 -0.099 0.000 0.833 217 D CB -0.140 40.600 40.800 -0.101 0.000 0.954 217 D HN 0.437 nan 8.370 nan 0.000 0.455 218 R N 0.412 120.786 120.500 -0.209 0.000 2.073 218 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 218 R C 2.034 178.274 176.300 -0.100 0.000 1.134 218 R CA 0.869 56.761 56.100 -0.347 0.000 0.952 218 R CB -0.159 29.613 30.300 -0.881 0.000 0.850 218 R HN 0.154 nan 8.270 nan 0.000 0.433 219 N N 0.753 119.456 118.700 0.006 0.000 2.244 219 N HA -0.092 4.647 4.740 -0.001 0.000 0.183 219 N C 1.652 177.151 175.510 -0.019 0.000 1.016 219 N CA 1.281 54.374 53.050 0.071 0.000 0.866 219 N CB -0.233 38.295 38.487 0.069 0.000 0.980 219 N HN 0.208 nan 8.380 nan 0.000 0.430 220 A N 0.768 123.558 122.820 -0.050 0.000 1.978 220 A HA -0.043 4.277 4.320 -0.001 0.000 0.220 220 A C 2.364 179.899 177.584 -0.082 0.000 1.170 220 A CA 1.891 53.884 52.037 -0.073 0.000 0.636 220 A CB -1.125 17.831 19.000 -0.074 0.000 0.810 220 A HN 0.352 nan 8.150 nan 0.000 0.448 221 G N 0.036 108.792 108.800 -0.073 0.000 2.418 221 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.217 221 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.217 221 G C 1.502 176.332 174.900 -0.115 0.000 1.158 221 G CA 1.154 46.210 45.100 -0.073 0.000 0.771 221 G HN 0.504 nan 8.290 nan 0.000 0.545 222 I N 0.333 120.814 120.570 -0.148 0.000 2.353 222 I HA -0.063 4.107 4.170 -0.001 0.000 0.248 222 I C 2.626 178.414 176.117 -0.548 0.000 1.119 222 I CA 0.466 61.562 61.300 -0.339 0.000 1.417 222 I CB -0.167 37.640 38.000 -0.321 0.000 1.078 222 I HN 0.116 nan 8.210 nan 0.000 0.421 223 L N 0.197 121.231 121.223 -0.314 0.000 2.083 223 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 223 L C 2.498 179.292 176.870 -0.126 0.000 1.083 223 L CA 1.293 56.028 54.840 -0.175 0.000 0.752 223 L CB -0.497 41.535 42.059 -0.046 0.000 0.899 223 L HN 0.292 nan 8.230 nan 0.000 0.433 224 L N -0.549 120.601 121.223 -0.123 0.000 2.141 224 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 224 L C 2.504 179.361 176.870 -0.021 0.000 1.094 224 L CA 1.066 55.874 54.840 -0.053 0.000 0.763 224 L CB -0.338 41.711 42.059 -0.016 0.000 0.908 224 L HN 0.298 nan 8.230 nan 0.000 0.437 225 E N -0.390 119.756 120.200 -0.090 0.000 2.077 225 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 225 E C 2.145 178.801 176.600 0.094 0.000 0.989 225 E CA 1.152 57.528 56.400 -0.041 0.000 0.800 225 E CB -0.070 29.553 29.700 -0.128 0.000 0.746 225 E HN 0.299 nan 8.360 nan 0.000 0.452 226 F N 0.878 120.827 119.950 -0.002 0.000 2.102 226 F HA -0.152 4.374 4.527 -0.000 0.000 0.298 226 F C 2.214 178.007 175.800 -0.012 0.000 1.105 226 F CA 0.934 58.931 58.000 -0.006 0.000 1.239 226 F CB -0.930 38.065 39.000 -0.009 0.000 0.991 226 F HN -0.003 nan 8.300 nan 0.000 0.474 227 L N -0.378 120.940 121.223 0.158 0.000 2.083 227 L HA -0.207 4.132 4.340 -0.001 0.000 0.209 227 L C 1.306 178.253 176.870 0.130 0.000 1.083 227 L CA 1.441 56.306 54.840 0.041 0.000 0.752 227 L CB -0.695 41.221 42.059 -0.239 0.000 0.899 227 L HN 0.166 nan 8.230 nan 0.000 0.433 228 N N -1.239 117.543 118.700 0.135 0.000 2.362 228 N HA 0.011 4.750 4.740 -0.001 0.000 0.204 228 N C -0.177 175.393 175.510 0.102 0.000 1.166 228 N CA -0.219 52.909 53.050 0.131 0.000 0.831 228 N CB 0.253 38.803 38.487 0.106 0.000 1.008 228 N HN 0.176 nan 8.380 nan 0.000 0.472 229 T N 0.978 115.597 114.554 0.108 0.000 2.882 229 T HA 0.562 4.912 4.350 -0.001 0.000 0.287 229 T C 0.327 175.072 174.700 0.074 0.000 0.992 229 T CA -0.272 61.883 62.100 0.091 0.000 1.076 229 T CB 1.573 70.505 68.868 0.107 0.000 0.961 229 T HN 0.236 nan 8.240 nan 0.000 0.490 230 Q N 0.529 120.364 119.800 0.059 0.000 2.534 230 Q HA 0.763 5.102 4.340 -0.001 0.000 0.290 230 Q C -0.319 175.706 176.000 0.041 0.000 0.991 230 Q CA -0.985 54.848 55.803 0.050 0.000 0.783 230 Q CB 1.456 30.222 28.738 0.048 0.000 1.470 230 Q HN 0.936 nan 8.270 nan 0.000 0.406 231 T N 0.000 114.575 114.554 0.036 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 231 T CA 0.000 62.118 62.100 0.030 0.000 1.349 231 T CB 0.000 68.886 68.868 0.029 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658