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 3dh3_1_C DATA FIRST_RESID 4 DATA SEQUENCE DSSVRLNKYI SESGICSRRE ADRYIEQGNV FLNGKRATIG DQVKPGDVVK DATA SEQUENCE VNGQLIEPRE AEDLVLIALN KPVGIVSTTE DGERDNIVDF VNHSKRVFPI DATA SEQUENCE GRLDKDSQGL IFLTNHGDLV NKILRAGNDH EKEYLVTVDK PITEEFIRGM DATA SEQUENCE SAGVPILGTV TKKCKVKKEA PFVFRITLVQ GLNRQIRRMC EHFGYEVKKL DATA SEQUENCE ERTRIMNVSL SGIPLGEWRD LTDDELIDLF KLIENSSSE 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.306 176.300 0.010 0.000 2.045 4 D CA 0.000 54.005 54.000 0.009 0.000 0.868 4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 5 S N 0.670 116.376 115.700 0.010 0.000 3.967 5 S HA 0.392 4.863 4.470 0.001 0.000 0.099 5 S C -1.034 173.572 174.600 0.010 0.000 0.849 5 S CA -0.349 57.860 58.200 0.014 0.000 0.813 5 S CB -1.450 61.759 63.200 0.016 0.000 1.137 5 S HN 1.126 nan 8.310 nan 0.000 0.698 6 S N 0.524 116.230 115.700 0.010 0.000 2.568 6 S HA 0.924 5.394 4.470 0.001 0.000 0.293 6 S C -0.392 174.220 174.600 0.019 0.000 1.089 6 S CA -0.931 57.269 58.200 0.001 0.000 0.945 6 S CB 1.899 65.092 63.200 -0.012 0.000 1.077 6 S HN 1.074 nan 8.310 nan 0.000 0.485 7 V N 2.155 122.082 119.914 0.022 0.000 2.513 7 V HA 0.533 4.654 4.120 0.001 0.000 0.299 7 V C 0.580 176.700 176.094 0.044 0.000 1.035 7 V CA -0.999 61.338 62.300 0.062 0.000 0.889 7 V CB 1.544 33.457 31.823 0.150 0.000 0.988 7 V HN 0.998 nan 8.190 nan 0.000 0.440 8 R N 1.660 122.192 120.500 0.053 0.000 2.679 8 R HA 0.094 4.435 4.340 0.001 0.000 0.268 8 R C 1.085 177.429 176.300 0.074 0.000 1.044 8 R CA -0.356 55.769 56.100 0.043 0.000 1.105 8 R CB 0.384 30.707 30.300 0.038 0.000 0.989 8 R HN 0.683 nan 8.270 nan 0.000 0.447 9 L N 4.151 125.404 121.223 0.049 0.000 1.970 9 L HA -0.270 4.071 4.340 0.001 0.000 0.212 9 L C 1.778 178.728 176.870 0.132 0.000 1.071 9 L CA 2.283 57.169 54.840 0.077 0.000 0.751 9 L CB -0.924 41.155 42.059 0.033 0.000 0.889 9 L HN 0.894 nan 8.230 nan 0.000 0.432 10 N N 0.201 118.953 118.700 0.086 0.000 2.036 10 N HA -0.324 4.417 4.740 0.001 0.000 0.195 10 N C 1.803 177.365 175.510 0.087 0.000 1.037 10 N CA 2.257 55.355 53.050 0.080 0.000 0.855 10 N CB -0.906 37.607 38.487 0.043 0.000 1.033 10 N HN 0.519 nan 8.380 nan 0.000 0.423 11 K N -0.382 120.067 120.400 0.081 0.000 2.009 11 K HA -0.257 4.064 4.320 0.001 0.000 0.210 11 K C 2.282 178.936 176.600 0.090 0.000 1.049 11 K CA 1.297 57.627 56.287 0.072 0.000 0.929 11 K CB -0.540 32.002 32.500 0.071 0.000 0.714 11 K HN 0.293 nan 8.250 nan 0.000 0.440 12 Y N 1.496 121.808 120.300 0.020 0.000 2.114 12 Y HA -0.283 4.268 4.550 0.001 0.000 0.282 12 Y C 2.092 178.007 175.900 0.025 0.000 1.165 12 Y CA 1.995 60.106 58.100 0.018 0.000 1.148 12 Y CB -0.243 38.227 38.460 0.015 0.000 0.972 12 Y HN 0.232 nan 8.280 nan 0.000 0.504 13 I N -0.536 120.110 120.570 0.126 0.000 2.252 13 I HA -0.218 3.952 4.170 0.001 0.000 0.245 13 I C 2.321 178.431 176.117 -0.012 0.000 1.102 13 I CA 2.157 63.485 61.300 0.046 0.000 1.385 13 I CB -1.216 36.877 38.000 0.155 0.000 1.064 13 I HN 0.451 nan 8.210 nan 0.000 0.414 14 S N 1.149 116.865 115.700 0.026 0.000 2.359 14 S HA -0.259 4.211 4.470 0.001 0.000 0.224 14 S C 1.849 176.448 174.600 -0.002 0.000 1.035 14 S CA 1.860 60.077 58.200 0.028 0.000 1.018 14 S CB -0.511 62.707 63.200 0.030 0.000 0.876 14 S HN 0.634 nan 8.310 nan 0.000 0.448 15 E N 0.763 120.934 120.200 -0.049 0.000 2.401 15 E HA -0.086 4.265 4.350 0.001 0.000 0.199 15 E C 2.121 178.633 176.600 -0.146 0.000 1.023 15 E CA 0.937 57.286 56.400 -0.084 0.000 0.859 15 E CB -0.169 29.459 29.700 -0.121 0.000 0.780 15 E HN 0.788 nan 8.360 nan 0.000 0.523 16 S N -0.859 114.732 115.700 -0.183 0.000 2.453 16 S HA -0.004 4.467 4.470 0.001 0.000 0.231 16 S C 1.753 176.307 174.600 -0.078 0.000 1.005 16 S CA 0.781 58.878 58.200 -0.172 0.000 0.949 16 S CB 0.174 63.271 63.200 -0.171 0.000 0.774 16 S HN 0.380 nan 8.310 nan 0.000 0.510 17 G N 0.812 109.592 108.800 -0.035 0.000 2.213 17 G HA2 -0.223 3.737 3.960 0.001 0.000 0.236 17 G HA3 -0.223 3.737 3.960 0.001 0.000 0.236 17 G C 0.666 175.580 174.900 0.023 0.000 0.991 17 G CA 0.203 45.303 45.100 -0.000 0.000 0.629 17 G HN 0.421 nan 8.290 nan 0.000 0.517 18 I N 1.148 121.731 120.570 0.022 0.000 2.226 18 I HA 0.007 4.178 4.170 0.001 0.000 0.245 18 I C 1.866 178.035 176.117 0.087 0.000 1.100 18 I CA 2.323 63.652 61.300 0.048 0.000 1.374 18 I CB -1.091 36.936 38.000 0.044 0.000 1.057 18 I HN 0.898 nan 8.210 nan 0.000 0.413 19 C N -2.370 116.986 119.300 0.094 0.000 3.253 19 C HA 0.548 5.009 4.460 0.001 0.000 0.362 19 C C 0.422 175.459 174.990 0.078 0.000 1.487 19 C CA -0.615 58.465 59.018 0.103 0.000 1.179 19 C CB 0.842 28.677 27.740 0.159 0.000 1.660 19 C HN 0.415 nan 8.230 nan 0.000 0.438 20 S N 0.591 116.320 115.700 0.048 0.000 2.645 20 S HA 0.378 4.849 4.470 0.001 0.000 0.266 20 S C 1.032 175.630 174.600 -0.002 0.000 1.258 20 S CA 0.235 58.440 58.200 0.007 0.000 0.990 20 S CB 0.721 63.907 63.200 -0.024 0.000 0.967 20 S HN 1.139 nan 8.310 nan 0.000 0.556 21 R N 0.709 121.190 120.500 -0.031 0.000 2.081 21 R HA -0.054 4.287 4.340 0.001 0.000 0.235 21 R C 2.336 178.623 176.300 -0.022 0.000 1.131 21 R CA 1.470 57.559 56.100 -0.018 0.000 0.960 21 R CB -0.290 29.988 30.300 -0.037 0.000 0.856 21 R HN 0.769 nan 8.270 nan 0.000 0.436 22 R N -0.011 120.463 120.500 -0.044 0.000 2.148 22 R HA -0.070 4.271 4.340 0.001 0.000 0.223 22 R C 2.130 178.383 176.300 -0.078 0.000 1.088 22 R CA 1.270 57.339 56.100 -0.053 0.000 0.985 22 R CB -0.040 30.226 30.300 -0.056 0.000 0.880 22 R HN 0.395 nan 8.270 nan 0.000 0.451 23 E N 0.716 120.865 120.200 -0.085 0.000 2.051 23 E HA -0.176 4.175 4.350 0.001 0.000 0.192 23 E C 2.075 178.557 176.600 -0.196 0.000 0.991 23 E CA 1.158 57.455 56.400 -0.172 0.000 0.799 23 E CB -0.090 29.540 29.700 -0.118 0.000 0.748 23 E HN 0.339 nan 8.360 nan 0.000 0.449 24 A N 1.879 124.694 122.820 -0.008 0.000 1.869 24 A HA -0.312 4.009 4.320 0.001 0.000 0.218 24 A C 1.817 179.441 177.584 0.066 0.000 1.203 24 A CA 2.282 54.388 52.037 0.116 0.000 0.638 24 A CB -0.838 18.224 19.000 0.103 0.000 0.831 24 A HN 0.179 nan 8.150 nan 0.000 0.450 25 D N -1.220 119.183 120.400 0.006 0.000 2.182 25 D HA -0.145 4.496 4.640 0.001 0.000 0.201 25 D C 2.056 178.340 176.300 -0.027 0.000 0.986 25 D CA 1.404 55.402 54.000 -0.004 0.000 0.847 25 D CB -0.266 40.522 40.800 -0.019 0.000 0.942 25 D HN 0.415 nan 8.370 nan 0.000 0.467 26 R N -0.438 120.005 120.500 -0.096 0.000 2.073 26 R HA -0.110 4.231 4.340 0.001 0.000 0.234 26 R C 2.243 178.495 176.300 -0.081 0.000 1.134 26 R CA 1.171 57.190 56.100 -0.136 0.000 0.952 26 R CB -0.600 29.549 30.300 -0.252 0.000 0.850 26 R HN 0.317 nan 8.270 nan 0.000 0.433 27 Y N -0.037 120.264 120.300 0.001 0.000 2.070 27 Y HA -0.250 4.301 4.550 0.001 0.000 0.280 27 Y C 2.199 178.089 175.900 -0.016 0.000 1.148 27 Y CA 1.393 59.495 58.100 0.004 0.000 1.125 27 Y CB -0.268 38.202 38.460 0.016 0.000 0.975 27 Y HN 0.009 nan 8.280 nan 0.000 0.492 28 I N 0.264 120.926 120.570 0.153 0.000 2.113 28 I HA -0.408 3.763 4.170 0.001 0.000 0.242 28 I C 2.345 178.463 176.117 0.002 0.000 1.057 28 I CA 1.767 63.089 61.300 0.036 0.000 1.314 28 I CB -0.480 37.530 38.000 0.016 0.000 1.022 28 I HN 0.335 nan 8.210 nan 0.000 0.408 29 E N 0.263 120.469 120.200 0.010 0.000 2.118 29 E HA -0.259 4.092 4.350 0.001 0.000 0.195 29 E C 1.796 178.399 176.600 0.005 0.000 0.992 29 E CA 1.081 57.478 56.400 -0.004 0.000 0.804 29 E CB 0.007 29.701 29.700 -0.010 0.000 0.741 29 E HN 0.567 nan 8.360 nan 0.000 0.458 30 Q N -0.747 119.073 119.800 0.034 0.000 2.282 30 Q HA 0.115 4.456 4.340 0.001 0.000 0.205 30 Q C 0.527 176.556 176.000 0.049 0.000 0.915 30 Q CA 0.295 56.128 55.803 0.049 0.000 0.949 30 Q CB 0.738 29.526 28.738 0.084 0.000 1.035 30 Q HN 0.329 nan 8.270 nan 0.000 0.484 31 G N 1.766 110.569 108.800 0.004 0.000 2.323 31 G HA2 -0.276 3.684 3.960 0.001 0.000 0.292 31 G HA3 -0.276 3.684 3.960 0.001 0.000 0.292 31 G C 0.326 175.220 174.900 -0.010 0.000 1.040 31 G CA 0.360 45.426 45.100 -0.057 0.000 0.942 31 G HN 0.385 nan 8.290 nan 0.000 0.506 32 N N -1.164 117.556 118.700 0.033 0.000 2.280 32 N HA 0.138 4.879 4.740 0.001 0.000 0.192 32 N C 0.511 176.089 175.510 0.112 0.000 1.109 32 N CA 0.562 53.683 53.050 0.119 0.000 0.855 32 N CB 0.998 39.543 38.487 0.097 0.000 0.974 32 N HN 0.373 nan 8.380 nan 0.000 0.482 33 V N 1.157 121.001 119.914 -0.117 0.000 2.555 33 V HA 0.496 4.617 4.120 0.001 0.000 0.302 33 V C -0.893 174.940 176.094 -0.436 0.000 1.038 33 V CA -0.686 61.562 62.300 -0.087 0.000 0.887 33 V CB 1.623 33.417 31.823 -0.047 0.000 0.991 33 V HN -0.119 nan 8.190 nan 0.000 0.434 34 F N 3.530 123.483 119.950 0.005 0.000 2.539 34 F HA 0.542 5.070 4.527 0.001 0.000 0.318 34 F C -0.260 175.536 175.800 -0.006 0.000 1.135 34 F CA -0.472 57.528 58.000 -0.000 0.000 0.915 34 F CB 1.855 40.853 39.000 -0.004 0.000 1.176 34 F HN 0.230 nan 8.300 nan 0.000 0.440 35 L N 5.337 126.619 121.223 0.099 0.000 2.264 35 L HA 0.385 4.725 4.340 0.001 0.000 0.287 35 L C -0.386 176.524 176.870 0.067 0.000 1.039 35 L CA -0.393 54.474 54.840 0.045 0.000 0.829 35 L CB 0.329 42.379 42.059 -0.015 0.000 1.211 35 L HN 0.693 nan 8.230 nan 0.000 0.427 36 N N 3.975 122.711 118.700 0.060 0.000 2.705 36 N HA -0.215 4.526 4.740 0.001 0.000 0.255 36 N C 0.995 176.551 175.510 0.077 0.000 1.008 36 N CA 1.007 54.086 53.050 0.048 0.000 0.742 36 N CB -1.127 37.373 38.487 0.021 0.000 0.906 36 N HN 1.081 nan 8.380 nan 0.000 0.541 37 G N -1.702 107.171 108.800 0.123 0.000 2.228 37 G HA2 -0.410 3.551 3.960 0.001 0.000 0.270 37 G HA3 -0.410 3.551 3.960 0.001 0.000 0.270 37 G C 0.289 175.345 174.900 0.260 0.000 0.976 37 G CA 1.229 46.405 45.100 0.127 0.000 0.636 37 G HN 0.525 nan 8.290 nan 0.000 0.542 38 K N 0.568 121.103 120.400 0.224 0.000 2.205 38 K HA 0.475 4.796 4.320 0.001 0.000 0.279 38 K C 0.823 177.503 176.600 0.132 0.000 1.027 38 K CA -0.716 55.680 56.287 0.181 0.000 0.932 38 K CB 0.615 33.154 32.500 0.065 0.000 1.032 38 K HN 0.295 nan 8.250 nan 0.000 0.466 39 R N 2.746 123.241 120.500 -0.007 0.000 2.446 39 R HA 0.125 4.466 4.340 0.001 0.000 0.325 39 R C -0.445 175.640 176.300 -0.358 0.000 0.997 39 R CA -0.050 55.708 56.100 -0.569 0.000 1.010 39 R CB 0.094 30.194 30.300 -0.333 0.000 0.946 39 R HN 0.744 nan 8.270 nan 0.000 0.422 40 A N 3.626 126.194 122.820 -0.420 0.000 2.386 40 A HA 0.305 4.626 4.320 0.001 0.000 0.246 40 A C -0.130 177.360 177.584 -0.156 0.000 1.089 40 A CA 0.123 52.037 52.037 -0.205 0.000 0.790 40 A CB 0.501 19.407 19.000 -0.157 0.000 1.042 40 A HN 0.846 nan 8.150 nan 0.000 0.497 41 T N -1.305 113.195 114.554 -0.091 0.000 2.916 41 T HA 0.509 4.860 4.350 0.001 0.000 0.305 41 T C -0.352 174.325 174.700 -0.039 0.000 1.119 41 T CA -0.686 61.377 62.100 -0.063 0.000 1.008 41 T CB 0.581 69.418 68.868 -0.052 0.000 1.129 41 T HN 0.453 nan 8.240 nan 0.000 0.480 42 I N 2.823 123.376 120.570 -0.028 0.000 3.148 42 I HA 0.211 4.382 4.170 0.001 0.000 0.317 42 I C 1.576 177.684 176.117 -0.015 0.000 1.237 42 I CA 2.508 63.798 61.300 -0.016 0.000 1.423 42 I CB -0.527 37.464 38.000 -0.015 0.000 1.352 42 I HN 1.222 nan 8.210 nan 0.000 0.526 43 G N 3.879 112.674 108.800 -0.009 0.000 2.436 43 G HA2 -0.207 3.754 3.960 0.001 0.000 0.204 43 G HA3 -0.207 3.754 3.960 0.001 0.000 0.204 43 G C -0.107 174.787 174.900 -0.010 0.000 1.026 43 G CA -0.129 44.966 45.100 -0.008 0.000 0.658 43 G HN 0.748 nan 8.290 nan 0.000 0.499 44 D N 2.122 122.512 120.400 -0.017 0.000 2.400 44 D HA 0.451 5.091 4.640 0.001 0.000 0.238 44 D C 0.543 176.829 176.300 -0.023 0.000 1.157 44 D CA 0.180 54.167 54.000 -0.022 0.000 0.889 44 D CB 0.455 41.237 40.800 -0.030 0.000 1.199 44 D HN 0.420 nan 8.370 nan 0.000 0.436 45 Q N -0.136 119.647 119.800 -0.028 0.000 2.212 45 Q HA 0.444 4.785 4.340 0.001 0.000 0.238 45 Q C -0.659 175.298 176.000 -0.071 0.000 0.955 45 Q CA -1.016 54.766 55.803 -0.035 0.000 0.906 45 Q CB 2.184 30.907 28.738 -0.025 0.000 1.215 45 Q HN 0.460 nan 8.270 nan 0.000 0.478 46 V N 1.300 121.148 119.914 -0.109 0.000 2.349 46 V HA 0.346 4.467 4.120 0.001 0.000 0.284 46 V C -0.893 175.100 176.094 -0.167 0.000 1.014 46 V CA -0.551 61.627 62.300 -0.204 0.000 0.826 46 V CB 0.849 32.404 31.823 -0.447 0.000 1.009 46 V HN 0.569 nan 8.190 nan 0.000 0.431 47 K N 6.836 127.167 120.400 -0.115 0.000 2.144 47 K HA 0.485 4.806 4.320 0.001 0.000 0.270 47 K C -1.782 174.773 176.600 -0.075 0.000 1.005 47 K CA -1.635 54.608 56.287 -0.073 0.000 0.932 47 K CB 1.274 33.746 32.500 -0.046 0.000 1.021 47 K HN 0.357 nan 8.250 nan 0.000 0.462 48 P HA -0.211 nan 4.420 nan 0.000 0.217 48 P C 1.059 178.344 177.300 -0.026 0.000 1.148 48 P CA 1.301 64.386 63.100 -0.026 0.000 0.834 48 P CB 0.137 31.835 31.700 -0.005 0.000 0.783 49 G N -0.224 108.560 108.800 -0.027 0.000 2.446 49 G HA2 -0.182 3.778 3.960 0.001 0.000 0.217 49 G HA3 -0.182 3.778 3.960 0.001 0.000 0.217 49 G C 0.493 175.375 174.900 -0.030 0.000 1.168 49 G CA 0.436 45.523 45.100 -0.021 0.000 0.771 49 G HN 0.210 nan 8.290 nan 0.000 0.551 50 D N -0.414 119.954 120.400 -0.054 0.000 2.474 50 D HA 0.135 4.775 4.640 0.001 0.000 0.232 50 D C 0.006 176.270 176.300 -0.059 0.000 1.177 50 D CA 0.339 54.299 54.000 -0.066 0.000 0.876 50 D CB 1.898 42.631 40.800 -0.111 0.000 1.208 50 D HN 0.058 nan 8.370 nan 0.000 0.464 51 V N 1.645 121.539 119.914 -0.033 0.000 2.487 51 V HA 0.373 4.494 4.120 0.001 0.000 0.298 51 V C -0.849 175.257 176.094 0.020 0.000 1.028 51 V CA -0.508 61.793 62.300 0.001 0.000 0.860 51 V CB 1.803 33.636 31.823 0.017 0.000 0.991 51 V HN 0.243 nan 8.190 nan 0.000 0.427 52 V N 7.501 127.446 119.914 0.052 0.000 2.448 52 V HA 0.608 4.728 4.120 0.001 0.000 0.295 52 V C -0.206 175.960 176.094 0.120 0.000 1.025 52 V CA -0.734 61.620 62.300 0.090 0.000 0.859 52 V CB 1.869 33.765 31.823 0.123 0.000 0.988 52 V HN 0.882 nan 8.190 nan 0.000 0.431 53 K N 3.859 124.340 120.400 0.135 0.000 2.426 53 K HA 0.703 5.024 4.320 0.001 0.000 0.254 53 K C -1.493 175.191 176.600 0.141 0.000 0.936 53 K CA -0.706 55.650 56.287 0.116 0.000 0.801 53 K CB 2.711 35.261 32.500 0.084 0.000 1.139 53 K HN 0.419 nan 8.250 nan 0.000 0.424 54 V N 2.364 122.311 119.914 0.056 0.000 2.417 54 V HA 0.167 4.288 4.120 0.001 0.000 0.291 54 V C 0.179 176.241 176.094 -0.053 0.000 1.024 54 V CA -1.013 61.277 62.300 -0.017 0.000 0.861 54 V CB 0.881 32.623 31.823 -0.135 0.000 0.985 54 V HN 0.884 nan 8.190 nan 0.000 0.436 55 N N 4.216 122.900 118.700 -0.026 0.000 2.678 55 N HA -0.262 4.479 4.740 0.001 0.000 0.268 55 N C 1.261 176.753 175.510 -0.029 0.000 1.010 55 N CA 0.572 53.606 53.050 -0.027 0.000 0.784 55 N CB -0.684 37.751 38.487 -0.086 0.000 0.905 55 N HN 1.358 nan 8.380 nan 0.000 0.552 56 G N -0.108 108.678 108.800 -0.024 0.000 2.550 56 G HA2 -0.450 3.511 3.960 0.001 0.000 0.233 56 G HA3 -0.450 3.511 3.960 0.001 0.000 0.233 56 G C 0.060 174.942 174.900 -0.030 0.000 1.170 56 G CA 0.599 45.670 45.100 -0.049 0.000 0.693 56 G HN 0.633 nan 8.290 nan 0.000 0.512 57 Q N 1.357 121.143 119.800 -0.024 0.000 2.281 57 Q HA 0.503 4.844 4.340 0.001 0.000 0.267 57 Q C 0.644 176.646 176.000 0.004 0.000 1.053 57 Q CA -0.496 55.298 55.803 -0.014 0.000 0.905 57 Q CB 0.477 29.202 28.738 -0.021 0.000 1.195 57 Q HN 0.668 nan 8.270 nan 0.000 0.398 58 L N 6.195 127.425 121.223 0.011 0.000 2.485 58 L HA 0.233 4.574 4.340 0.001 0.000 0.275 58 L C -0.463 176.430 176.870 0.039 0.000 1.207 58 L CA -0.107 54.752 54.840 0.032 0.000 0.855 58 L CB 0.401 42.475 42.059 0.026 0.000 1.114 58 L HN 0.749 nan 8.230 nan 0.000 0.485 59 I N 1.430 122.044 120.570 0.073 0.000 2.498 59 I HA 0.551 4.721 4.170 0.001 0.000 0.290 59 I C -0.832 175.348 176.117 0.105 0.000 1.032 59 I CA -0.661 60.678 61.300 0.066 0.000 1.073 59 I CB 1.975 40.013 38.000 0.064 0.000 1.251 59 I HN 0.618 nan 8.210 nan 0.000 0.426 60 E N 6.341 126.557 120.200 0.028 0.000 2.227 60 E HA 0.547 4.898 4.350 0.001 0.000 0.268 60 E C -2.397 174.163 176.600 -0.066 0.000 0.990 60 E CA -1.902 54.523 56.400 0.042 0.000 0.856 60 E CB 1.380 31.092 29.700 0.020 0.000 1.159 60 E HN 0.542 nan 8.360 nan 0.000 0.401 61 P HA 0.087 nan 4.420 nan 0.000 0.274 61 P C -0.913 176.334 177.300 -0.090 0.000 1.237 61 P CA -0.211 62.854 63.100 -0.059 0.000 0.793 61 P CB 0.680 32.462 31.700 0.137 0.000 0.977 62 R N 1.273 121.698 120.500 -0.125 0.000 2.441 62 R HA 0.148 4.488 4.340 0.001 0.000 0.284 62 R C 0.224 176.480 176.300 -0.074 0.000 1.070 62 R CA -0.362 55.672 56.100 -0.110 0.000 1.047 62 R CB 0.445 30.657 30.300 -0.146 0.000 1.016 62 R HN 0.425 nan 8.270 nan 0.000 0.477 63 E N 2.376 122.539 120.200 -0.061 0.000 2.266 63 E HA 0.119 4.470 4.350 0.001 0.000 0.277 63 E C 0.598 177.166 176.600 -0.053 0.000 1.018 63 E CA 0.019 56.393 56.400 -0.044 0.000 0.840 63 E CB 1.580 31.262 29.700 -0.029 0.000 1.082 63 E HN 0.784 nan 8.360 nan 0.000 0.395 64 A N 3.076 125.868 122.820 -0.046 0.000 1.958 64 A HA -0.257 4.064 4.320 0.001 0.000 0.221 64 A C 1.527 179.088 177.584 -0.037 0.000 1.178 64 A CA 1.800 53.808 52.037 -0.048 0.000 0.642 64 A CB -0.299 18.670 19.000 -0.051 0.000 0.816 64 A HN 0.516 nan 8.150 nan 0.000 0.453 65 E N 0.040 120.223 120.200 -0.029 0.000 2.502 65 E HA -0.001 4.350 4.350 0.001 0.000 0.194 65 E C 0.819 177.413 176.600 -0.010 0.000 1.062 65 E CA 0.484 56.874 56.400 -0.017 0.000 0.867 65 E CB -0.004 29.689 29.700 -0.012 0.000 0.888 65 E HN 0.498 nan 8.360 nan 0.000 0.510 66 D N 0.131 120.518 120.400 -0.022 0.000 2.347 66 D HA -0.027 4.614 4.640 0.001 0.000 0.213 66 D C 0.428 176.713 176.300 -0.024 0.000 0.985 66 D CA 0.016 54.002 54.000 -0.024 0.000 0.879 66 D CB 0.006 40.781 40.800 -0.043 0.000 0.919 66 D HN 0.155 nan 8.370 nan 0.000 0.526 67 L N 1.335 122.552 121.223 -0.009 0.000 2.593 67 L HA -0.055 4.286 4.340 0.001 0.000 0.287 67 L C -0.597 176.269 176.870 -0.006 0.000 1.243 67 L CA 0.424 55.277 54.840 0.022 0.000 0.890 67 L CB 0.616 42.732 42.059 0.094 0.000 1.134 67 L HN -0.293 nan 8.230 nan 0.000 0.502 68 V N 6.565 126.443 119.914 -0.060 0.000 2.531 68 V HA 0.541 4.662 4.120 0.001 0.000 0.301 68 V C -0.757 175.248 176.094 -0.148 0.000 1.034 68 V CA -0.577 61.644 62.300 -0.132 0.000 0.865 68 V CB 1.481 33.117 31.823 -0.311 0.000 0.995 68 V HN 0.673 nan 8.190 nan 0.000 0.424 69 L N 7.493 128.652 121.223 -0.106 0.000 2.617 69 L HA 0.640 4.981 4.340 0.001 0.000 0.259 69 L C -0.723 176.099 176.870 -0.080 0.000 0.995 69 L CA -0.034 54.725 54.840 -0.135 0.000 0.899 69 L CB 1.290 43.263 42.059 -0.143 0.000 1.181 69 L HN 0.711 nan 8.230 nan 0.000 0.437 70 I N 1.044 121.574 120.570 -0.065 0.000 2.693 70 I HA 1.010 5.181 4.170 0.001 0.000 0.303 70 I C -0.422 175.803 176.117 0.179 0.000 1.025 70 I CA -0.779 60.563 61.300 0.070 0.000 1.086 70 I CB 2.295 40.287 38.000 -0.014 0.000 1.268 70 I HN 0.599 nan 8.210 nan 0.000 0.440 71 A N 5.676 128.668 122.820 0.286 0.000 2.303 71 A HA 0.753 5.073 4.320 0.001 0.000 0.320 71 A C -1.078 176.674 177.584 0.280 0.000 1.192 71 A CA -0.538 51.697 52.037 0.330 0.000 0.821 71 A CB 1.265 20.475 19.000 0.350 0.000 1.188 71 A HN 0.777 nan 8.150 nan 0.000 0.492 72 L N 2.321 123.663 121.223 0.199 0.000 2.341 72 L HA 0.553 4.893 4.340 0.001 0.000 0.278 72 L C -0.449 176.496 176.870 0.125 0.000 1.005 72 L CA -0.462 54.511 54.840 0.222 0.000 0.818 72 L CB 1.696 43.866 42.059 0.184 0.000 1.259 72 L HN 0.618 nan 8.230 nan 0.000 0.418 73 N N 4.286 123.074 118.700 0.146 0.000 2.555 73 N HA 0.090 4.831 4.740 0.001 0.000 0.244 73 N C -0.748 174.803 175.510 0.068 0.000 1.114 73 N CA -0.016 53.083 53.050 0.082 0.000 0.963 73 N CB 0.198 38.734 38.487 0.083 0.000 1.276 73 N HN 0.636 nan 8.380 nan 0.000 0.510 74 K N 4.927 125.327 120.400 0.001 0.000 2.349 74 K HA 0.245 4.565 4.320 0.001 0.000 0.288 74 K C -2.457 174.092 176.600 -0.085 0.000 1.058 74 K CA -1.197 55.036 56.287 -0.091 0.000 0.953 74 K CB 0.746 33.176 32.500 -0.116 0.000 0.997 74 K HN 0.332 nan 8.250 nan 0.000 0.477 75 P HA 0.042 nan 4.420 nan 0.000 0.278 75 P C -0.192 177.056 177.300 -0.086 0.000 1.258 75 P CA -0.570 62.492 63.100 -0.064 0.000 0.811 75 P CB 0.823 32.510 31.700 -0.020 0.000 1.063 76 V N 1.073 120.960 119.914 -0.044 0.000 2.788 76 V HA 0.230 4.351 4.120 0.001 0.000 0.307 76 V C 1.816 177.881 176.094 -0.049 0.000 1.069 76 V CA 2.366 64.641 62.300 -0.042 0.000 1.173 76 V CB -0.356 31.455 31.823 -0.021 0.000 0.925 76 V HN 1.101 nan 8.190 nan 0.000 0.492 77 G N 4.314 113.084 108.800 -0.051 0.000 2.284 77 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 77 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 77 G C -0.166 174.696 174.900 -0.063 0.000 1.009 77 G CA -0.103 44.973 45.100 -0.040 0.000 0.625 77 G HN 0.538 nan 8.290 nan 0.000 0.501 78 I N 1.988 122.478 120.570 -0.133 0.000 2.441 78 I HA 0.500 4.670 4.170 0.001 0.000 0.287 78 I C 0.764 176.813 176.117 -0.113 0.000 1.049 78 I CA -0.783 60.410 61.300 -0.178 0.000 1.381 78 I CB 1.602 39.346 38.000 -0.427 0.000 1.409 78 I HN 0.014 nan 8.210 nan 0.000 0.523 79 V N 5.457 125.330 119.914 -0.068 0.000 2.481 79 V HA 0.250 4.371 4.120 0.001 0.000 0.286 79 V C 0.525 176.598 176.094 -0.035 0.000 1.042 79 V CA -0.621 61.654 62.300 -0.041 0.000 0.928 79 V CB 1.507 33.319 31.823 -0.018 0.000 0.986 79 V HN 0.771 nan 8.190 nan 0.000 0.462 80 S N 3.025 118.708 115.700 -0.028 0.000 4.069 80 S HA 0.201 4.672 4.470 0.001 0.000 0.192 80 S C 0.269 174.870 174.600 0.002 0.000 1.441 80 S CA -0.000 58.190 58.200 -0.016 0.000 0.994 80 S CB -0.263 62.928 63.200 -0.015 0.000 1.456 80 S HN 0.876 nan 8.310 nan 0.000 0.458 81 T N 0.403 114.962 114.554 0.008 0.000 2.906 81 T HA 0.409 4.760 4.350 0.001 0.000 0.295 81 T C 1.085 175.803 174.700 0.029 0.000 1.075 81 T CA -0.569 61.540 62.100 0.015 0.000 1.005 81 T CB 1.486 70.360 68.868 0.009 0.000 1.136 81 T HN 0.264 nan 8.240 nan 0.000 0.498 82 T N -0.064 114.509 114.554 0.033 0.000 3.060 82 T HA 0.209 4.560 4.350 0.001 0.000 0.249 82 T C 0.704 175.426 174.700 0.036 0.000 1.079 82 T CA -0.203 61.925 62.100 0.046 0.000 1.013 82 T CB -0.212 68.691 68.868 0.058 0.000 0.975 82 T HN 0.773 nan 8.240 nan 0.000 0.518 83 E N 1.700 121.915 120.200 0.024 0.000 2.366 83 E HA 0.113 4.464 4.350 0.001 0.000 0.266 83 E C -0.315 176.300 176.600 0.024 0.000 1.051 83 E CA -0.573 55.838 56.400 0.019 0.000 0.884 83 E CB 0.804 30.510 29.700 0.009 0.000 1.006 83 E HN -0.041 nan 8.360 nan 0.000 0.417 84 D N 3.311 123.725 120.400 0.023 0.000 2.123 84 D HA -0.093 4.548 4.640 0.001 0.000 0.200 84 D C 1.892 178.207 176.300 0.024 0.000 0.976 84 D CA 1.475 55.491 54.000 0.027 0.000 0.831 84 D CB -0.763 40.052 40.800 0.024 0.000 0.974 84 D HN 0.794 nan 8.370 nan 0.000 0.469 85 G N 0.969 109.780 108.800 0.018 0.000 2.624 85 G HA2 -0.304 3.656 3.960 0.001 0.000 0.221 85 G HA3 -0.304 3.656 3.960 0.001 0.000 0.221 85 G C 0.851 175.762 174.900 0.018 0.000 1.169 85 G CA 0.831 45.940 45.100 0.015 0.000 0.771 85 G HN 0.265 nan 8.290 nan 0.000 0.598 86 E N 1.071 121.283 120.200 0.019 0.000 2.265 86 E HA 0.166 4.517 4.350 0.001 0.000 0.272 86 E C 1.936 178.555 176.600 0.032 0.000 1.067 86 E CA -0.295 56.118 56.400 0.021 0.000 0.900 86 E CB 0.425 30.136 29.700 0.018 0.000 1.017 86 E HN 0.524 nan 8.360 nan 0.000 0.431 87 R N 3.286 123.806 120.500 0.033 0.000 2.120 87 R HA -0.071 4.269 4.340 0.001 0.000 0.234 87 R C -0.194 176.142 176.300 0.061 0.000 1.123 87 R CA 1.157 57.283 56.100 0.043 0.000 0.975 87 R CB 0.063 30.387 30.300 0.039 0.000 0.866 87 R HN 0.338 nan 8.270 nan 0.000 0.446 88 D N 1.915 122.347 120.400 0.053 0.000 2.722 88 D HA 0.040 4.681 4.640 0.001 0.000 0.239 88 D C -0.606 175.725 176.300 0.052 0.000 1.249 88 D CA -0.205 53.835 54.000 0.066 0.000 0.830 88 D CB -0.058 40.766 40.800 0.040 0.000 1.025 88 D HN 0.407 nan 8.370 nan 0.000 0.486 89 N N -0.202 118.535 118.700 0.062 0.000 2.508 89 N HA -0.006 4.735 4.740 0.001 0.000 0.264 89 N C 1.129 176.685 175.510 0.077 0.000 1.216 89 N CA -0.415 52.665 53.050 0.050 0.000 0.943 89 N CB 1.474 39.991 38.487 0.049 0.000 1.113 89 N HN -0.008 nan 8.380 nan 0.000 0.447 90 I N 1.812 122.405 120.570 0.038 0.000 2.361 90 I HA -0.235 3.935 4.170 0.001 0.000 0.251 90 I C 1.189 177.373 176.117 0.112 0.000 1.133 90 I CA 0.958 62.281 61.300 0.039 0.000 1.413 90 I CB 0.102 38.093 38.000 -0.014 0.000 1.073 90 I HN 0.544 nan 8.210 nan 0.000 0.424 91 V N 1.010 120.973 119.914 0.083 0.000 2.307 91 V HA -0.278 3.842 4.120 0.001 0.000 0.245 91 V C 2.042 178.194 176.094 0.097 0.000 1.045 91 V CA 2.183 64.523 62.300 0.066 0.000 1.024 91 V CB -0.684 31.171 31.823 0.054 0.000 0.651 91 V HN 0.428 nan 8.190 nan 0.000 0.449 92 D N -0.804 119.666 120.400 0.116 0.000 2.178 92 D HA -0.153 4.487 4.640 0.001 0.000 0.202 92 D C 1.847 178.239 176.300 0.153 0.000 0.974 92 D CA 1.065 55.133 54.000 0.114 0.000 0.841 92 D CB -0.196 40.663 40.800 0.098 0.000 0.953 92 D HN 0.459 nan 8.370 nan 0.000 0.478 93 F N 1.496 121.476 119.950 0.050 0.000 2.102 93 F HA -0.218 4.310 4.527 0.001 0.000 0.298 93 F C 2.270 178.144 175.800 0.123 0.000 1.105 93 F CA 1.401 59.446 58.000 0.076 0.000 1.239 93 F CB -0.248 38.791 39.000 0.065 0.000 0.991 93 F HN -0.092 nan 8.300 nan 0.000 0.474 94 V N -0.935 119.168 119.914 0.315 0.000 2.667 94 V HA -0.149 3.972 4.120 0.001 0.000 0.252 94 V C 1.263 177.480 176.094 0.205 0.000 1.065 94 V CA 1.529 63.946 62.300 0.195 0.000 1.083 94 V CB -1.410 30.262 31.823 -0.251 0.000 0.692 94 V HN 0.704 nan 8.190 nan 0.000 0.468 95 N N 0.710 119.482 118.700 0.120 0.000 2.705 95 N HA -0.279 4.462 4.740 0.001 0.000 0.255 95 N C 0.120 175.711 175.510 0.134 0.000 1.008 95 N CA 0.414 53.529 53.050 0.108 0.000 0.742 95 N CB -1.327 37.208 38.487 0.081 0.000 0.906 95 N HN 0.904 nan 8.380 nan 0.000 0.541 96 H N 0.387 119.450 119.070 -0.013 0.000 2.607 96 H HA 0.105 4.662 4.556 0.001 0.000 0.367 96 H C 1.431 176.768 175.328 0.014 0.000 1.181 96 H CA 1.083 57.118 56.048 -0.021 0.000 1.402 96 H CB 1.217 30.856 29.762 -0.204 0.000 1.474 96 H HN 0.458 nan 8.280 nan 0.000 0.596 97 S N 2.951 118.599 115.700 -0.087 0.000 2.406 97 S HA 0.020 4.491 4.470 0.001 0.000 0.228 97 S C 0.681 175.384 174.600 0.171 0.000 1.020 97 S CA 0.514 58.735 58.200 0.035 0.000 0.965 97 S CB 0.408 63.578 63.200 -0.050 0.000 0.798 97 S HN 0.441 nan 8.310 nan 0.000 0.488 98 K N 1.281 121.934 120.400 0.421 0.000 2.106 98 K HA 0.353 4.674 4.320 0.001 0.000 0.246 98 K C -0.175 176.455 176.600 0.050 0.000 0.987 98 K CA -0.809 55.583 56.287 0.175 0.000 0.904 98 K CB 1.135 33.690 32.500 0.092 0.000 1.071 98 K HN 0.135 nan 8.250 nan 0.000 0.453 99 R N 1.505 122.002 120.500 -0.005 0.000 2.421 99 R HA 0.110 4.451 4.340 0.001 0.000 0.305 99 R C -0.472 175.744 176.300 -0.140 0.000 1.039 99 R CA -0.156 55.930 56.100 -0.024 0.000 1.003 99 R CB 0.044 30.361 30.300 0.029 0.000 0.959 99 R HN 0.447 nan 8.270 nan 0.000 0.427 100 V N 2.221 122.030 119.914 -0.176 0.000 3.049 100 V HA 0.780 4.901 4.120 0.001 0.000 0.309 100 V C -1.135 174.830 176.094 -0.215 0.000 1.148 100 V CA -1.176 60.889 62.300 -0.392 0.000 0.990 100 V CB 1.773 33.311 31.823 -0.474 0.000 1.039 100 V HN 0.682 nan 8.190 nan 0.000 0.430 101 F N 0.789 120.698 119.950 -0.068 0.000 2.588 101 F HA 1.025 5.553 4.527 0.001 0.000 0.314 101 F C -2.922 172.856 175.800 -0.037 0.000 1.069 101 F CA -3.084 54.891 58.000 -0.042 0.000 0.931 101 F CB 1.640 40.625 39.000 -0.024 0.000 1.260 101 F HN 0.397 nan 8.300 nan 0.000 0.465 102 P HA 0.314 nan 4.420 nan 0.000 0.285 102 P C -0.470 176.941 177.300 0.186 0.000 1.259 102 P CA -0.080 63.097 63.100 0.128 0.000 0.794 102 P CB 1.558 33.300 31.700 0.070 0.000 0.940 103 I N 2.520 123.186 120.570 0.161 0.000 2.363 103 I HA 0.326 4.497 4.170 0.001 0.000 0.292 103 I C 1.356 177.522 176.117 0.082 0.000 1.075 103 I CA 0.559 61.948 61.300 0.148 0.000 1.333 103 I CB -0.616 37.491 38.000 0.177 0.000 1.415 103 I HN 0.660 nan 8.210 nan 0.000 0.502 104 G N 6.582 115.420 108.800 0.062 0.000 2.782 104 G HA2 -0.214 3.747 3.960 0.001 0.000 0.228 104 G HA3 -0.214 3.747 3.960 0.001 0.000 0.228 104 G C -0.511 174.405 174.900 0.026 0.000 1.372 104 G CA -0.772 44.349 45.100 0.035 0.000 0.862 104 G HN 0.703 nan 8.290 nan 0.000 0.547 105 R N -0.990 119.520 120.500 0.015 0.000 2.515 105 R HA 0.505 4.846 4.340 0.001 0.000 0.291 105 R C -0.317 175.984 176.300 0.002 0.000 1.046 105 R CA -0.856 55.248 56.100 0.005 0.000 0.914 105 R CB 1.616 31.917 30.300 0.001 0.000 1.191 105 R HN 0.467 nan 8.270 nan 0.000 0.435 106 L N 2.401 123.620 121.223 -0.006 0.000 2.375 106 L HA 0.273 4.614 4.340 0.001 0.000 0.271 106 L C 0.166 177.023 176.870 -0.022 0.000 1.107 106 L CA -0.703 54.133 54.840 -0.007 0.000 0.806 106 L CB 0.885 42.939 42.059 -0.009 0.000 1.146 106 L HN 0.448 nan 8.230 nan 0.000 0.447 107 D N 1.758 122.143 120.400 -0.026 0.000 2.400 107 D HA -0.046 4.594 4.640 0.001 0.000 0.238 107 D C 0.782 177.062 176.300 -0.033 0.000 1.157 107 D CA 0.062 54.044 54.000 -0.029 0.000 0.889 107 D CB 0.973 41.754 40.800 -0.032 0.000 1.199 107 D HN 0.427 nan 8.370 nan 0.000 0.436 108 K N 0.938 121.318 120.400 -0.032 0.000 2.044 108 K HA -0.211 4.109 4.320 0.001 0.000 0.210 108 K C 0.865 177.444 176.600 -0.036 0.000 1.049 108 K CA 1.755 58.020 56.287 -0.037 0.000 0.927 108 K CB 0.077 32.561 32.500 -0.027 0.000 0.713 108 K HN 0.422 nan 8.250 nan 0.000 0.443 109 D N -0.443 119.941 120.400 -0.027 0.000 2.355 109 D HA -0.008 4.633 4.640 0.001 0.000 0.218 109 D C 0.324 176.611 176.300 -0.023 0.000 1.004 109 D CA 0.101 54.087 54.000 -0.022 0.000 0.880 109 D CB 0.174 40.965 40.800 -0.016 0.000 0.911 109 D HN -0.078 nan 8.370 nan 0.000 0.528 110 S N -0.379 115.305 115.700 -0.026 0.000 2.707 110 S HA 0.581 5.052 4.470 0.001 0.000 0.276 110 S C -0.065 174.522 174.600 -0.021 0.000 1.179 110 S CA -0.784 57.403 58.200 -0.021 0.000 0.992 110 S CB 1.212 64.399 63.200 -0.021 0.000 1.030 110 S HN 0.415 nan 8.310 nan 0.000 0.554 111 Q N -1.134 118.663 119.800 -0.006 0.000 2.633 111 Q HA 0.730 5.071 4.340 0.001 0.000 0.289 111 Q C -0.420 175.582 176.000 0.003 0.000 0.940 111 Q CA -1.026 54.770 55.803 -0.012 0.000 0.785 111 Q CB 1.146 29.876 28.738 -0.014 0.000 1.467 111 Q HN 1.002 nan 8.270 nan 0.000 0.401 112 G N 0.005 108.799 108.800 -0.010 0.000 2.265 112 G HA2 0.146 4.107 3.960 0.001 0.000 0.246 112 G HA3 0.146 4.107 3.960 0.001 0.000 0.246 112 G C -1.850 173.028 174.900 -0.038 0.000 1.299 112 G CA -0.608 44.483 45.100 -0.015 0.000 1.117 112 G HN 0.818 nan 8.290 nan 0.000 0.485 113 L N 0.917 122.094 121.223 -0.077 0.000 2.416 113 L HA 0.818 5.159 4.340 0.001 0.000 0.272 113 L C 0.194 176.946 176.870 -0.197 0.000 1.161 113 L CA 0.080 54.842 54.840 -0.130 0.000 0.845 113 L CB 0.671 42.618 42.059 -0.186 0.000 1.119 113 L HN 0.859 nan 8.230 nan 0.000 0.464 114 I N 4.221 124.673 120.570 -0.197 0.000 2.743 114 I HA 0.358 4.529 4.170 0.001 0.000 0.292 114 I C -1.298 174.737 176.117 -0.137 0.000 1.343 114 I CA -0.497 60.666 61.300 -0.229 0.000 1.038 114 I CB 1.317 39.258 38.000 -0.097 0.000 1.311 114 I HN 0.487 nan 8.210 nan 0.000 0.426 115 F N 6.538 126.470 119.950 -0.029 0.000 2.375 115 F HA 0.563 5.091 4.527 0.001 0.000 0.333 115 F C -0.463 175.294 175.800 -0.072 0.000 1.104 115 F CA -0.769 57.200 58.000 -0.052 0.000 1.149 115 F CB 1.309 40.267 39.000 -0.070 0.000 1.190 115 F HN 0.159 nan 8.300 nan 0.000 0.533 116 L N 1.474 122.749 121.223 0.086 0.000 2.370 116 L HA 0.695 5.035 4.340 0.001 0.000 0.266 116 L C -0.130 176.612 176.870 -0.214 0.000 1.002 116 L CA -0.291 54.499 54.840 -0.084 0.000 0.818 116 L CB 2.354 44.307 42.059 -0.177 0.000 1.325 116 L HN 0.620 nan 8.230 nan 0.000 0.418 117 T N -0.621 113.695 114.554 -0.396 0.000 2.821 117 T HA 0.364 4.714 4.350 0.001 0.000 0.306 117 T C -0.475 173.639 174.700 -0.977 0.000 1.313 117 T CA -0.481 61.320 62.100 -0.498 0.000 1.012 117 T CB 1.184 69.887 68.868 -0.275 0.000 1.298 117 T HN 0.737 nan 8.240 nan 0.000 0.502 118 N N 0.439 118.760 118.700 -0.632 0.000 2.184 118 N HA 0.088 4.829 4.740 0.001 0.000 0.206 118 N C -0.104 175.336 175.510 -0.117 0.000 1.151 118 N CA -0.164 52.553 53.050 -0.555 0.000 0.878 118 N CB -0.253 38.052 38.487 -0.302 0.000 1.014 118 N HN 0.743 nan 8.380 nan 0.000 0.512 119 H N -0.423 118.568 119.070 -0.131 0.000 2.700 119 H HA 0.425 4.982 4.556 0.001 0.000 0.269 119 H C 0.929 176.386 175.328 0.215 0.000 1.222 119 H CA -0.583 55.505 56.048 0.066 0.000 1.254 119 H CB 0.549 30.334 29.762 0.038 0.000 1.413 119 H HN 0.241 nan 8.280 nan 0.000 0.507 120 G N 3.325 112.477 108.800 0.587 0.000 2.708 120 G HA2 -0.175 3.786 3.960 0.001 0.000 0.210 120 G HA3 -0.175 3.786 3.960 0.001 0.000 0.210 120 G C 0.871 175.909 174.900 0.230 0.000 1.141 120 G CA 0.226 45.576 45.100 0.416 0.000 0.788 120 G HN 0.668 nan 8.290 nan 0.000 0.531 121 D N 0.329 120.903 120.400 0.290 0.000 2.249 121 D HA 0.010 4.651 4.640 0.001 0.000 0.205 121 D C 2.446 178.733 176.300 -0.022 0.000 0.962 121 D CA 0.213 54.291 54.000 0.130 0.000 0.860 121 D CB 0.270 41.198 40.800 0.213 0.000 0.955 121 D HN 0.356 nan 8.370 nan 0.000 0.505 122 L N 0.679 121.825 121.223 -0.128 0.000 2.217 122 L HA -0.076 4.265 4.340 0.001 0.000 0.211 122 L C 2.543 179.364 176.870 -0.083 0.000 1.107 122 L CA 0.286 55.005 54.840 -0.201 0.000 0.783 122 L CB -0.557 41.302 42.059 -0.334 0.000 0.919 122 L HN -0.130 nan 8.230 nan 0.000 0.442 123 V N 0.595 120.516 119.914 0.012 0.000 2.219 123 V HA -0.336 3.785 4.120 0.001 0.000 0.248 123 V C 2.229 178.333 176.094 0.016 0.000 1.053 123 V CA 2.215 64.543 62.300 0.047 0.000 1.009 123 V CB -0.642 31.220 31.823 0.065 0.000 0.636 123 V HN 0.543 nan 8.190 nan 0.000 0.445 124 N N -0.434 118.271 118.700 0.009 0.000 2.396 124 N HA -0.088 4.652 4.740 0.001 0.000 0.180 124 N C 1.786 177.306 175.510 0.017 0.000 1.028 124 N CA 0.810 53.867 53.050 0.012 0.000 0.893 124 N CB -0.078 38.415 38.487 0.009 0.000 0.967 124 N HN 0.565 nan 8.380 nan 0.000 0.440 125 K N 0.628 121.024 120.400 -0.006 0.000 2.103 125 K HA 0.062 4.383 4.320 0.001 0.000 0.204 125 K C 1.914 178.505 176.600 -0.015 0.000 1.052 125 K CA 0.675 56.961 56.287 -0.002 0.000 0.945 125 K CB 0.155 32.625 32.500 -0.051 0.000 0.722 125 K HN 0.160 nan 8.250 nan 0.000 0.443 126 I N 0.447 120.968 120.570 -0.083 0.000 2.584 126 I HA -0.187 3.984 4.170 0.001 0.000 0.255 126 I C 1.705 177.842 176.117 0.033 0.000 1.145 126 I CA 0.555 61.783 61.300 -0.120 0.000 1.462 126 I CB 0.061 38.010 38.000 -0.084 0.000 1.102 126 I HN 0.031 nan 8.210 nan 0.000 0.433 127 L N 0.289 121.539 121.223 0.045 0.000 2.168 127 L HA 0.101 4.442 4.340 0.001 0.000 0.203 127 L C 1.191 178.102 176.870 0.069 0.000 1.078 127 L CA 1.010 55.884 54.840 0.057 0.000 0.780 127 L CB -0.641 41.443 42.059 0.040 0.000 0.939 127 L HN 0.033 nan 8.230 nan 0.000 0.451 128 R N -0.223 120.317 120.500 0.067 0.000 2.522 128 R HA 0.079 4.420 4.340 0.001 0.000 0.284 128 R C 1.449 177.784 176.300 0.058 0.000 1.032 128 R CA 0.402 56.535 56.100 0.054 0.000 1.049 128 R CB 0.462 30.788 30.300 0.044 0.000 0.956 128 R HN 0.188 nan 8.270 nan 0.000 0.422 129 A N 3.815 126.656 122.820 0.036 0.000 1.917 129 A HA -0.178 4.143 4.320 0.001 0.000 0.219 129 A C 2.237 179.825 177.584 0.007 0.000 1.182 129 A CA 1.973 54.024 52.037 0.024 0.000 0.633 129 A CB -0.952 18.056 19.000 0.014 0.000 0.819 129 A HN 0.948 nan 8.150 nan 0.000 0.448 130 G N -0.065 108.740 108.800 0.008 0.000 2.475 130 G HA2 -0.297 3.664 3.960 0.001 0.000 0.220 130 G HA3 -0.297 3.664 3.960 0.001 0.000 0.220 130 G C 1.201 176.087 174.900 -0.023 0.000 1.125 130 G CA 1.115 46.213 45.100 -0.004 0.000 0.755 130 G HN 0.590 nan 8.290 nan 0.000 0.565 131 N N 0.654 119.350 118.700 -0.007 0.000 2.398 131 N HA 0.018 4.759 4.740 0.001 0.000 0.188 131 N C 0.314 175.627 175.510 -0.329 0.000 1.122 131 N CA 0.654 53.670 53.050 -0.056 0.000 0.866 131 N CB 0.027 38.613 38.487 0.165 0.000 0.970 131 N HN 0.352 nan 8.380 nan 0.000 0.462 132 D N 0.711 120.999 120.400 -0.187 0.000 2.735 132 D HA -0.212 4.428 4.640 0.001 0.000 0.235 132 D C -1.103 174.992 176.300 -0.341 0.000 1.175 132 D CA 0.906 54.783 54.000 -0.204 0.000 0.683 132 D CB -1.395 39.300 40.800 -0.176 0.000 1.008 132 D HN 0.455 nan 8.370 nan 0.000 0.416 133 H N 0.523 119.596 119.070 0.006 0.000 2.466 133 H HA 0.397 4.954 4.556 0.001 0.000 0.338 133 H C 0.053 175.383 175.328 0.005 0.000 1.091 133 H CA -0.899 55.152 56.048 0.006 0.000 1.207 133 H CB 1.067 30.834 29.762 0.008 0.000 1.466 133 H HN 0.224 nan 8.280 nan 0.000 0.493 134 E N 3.858 124.125 120.200 0.112 0.000 2.249 134 E HA 0.279 4.630 4.350 0.001 0.000 0.280 134 E C -0.683 175.918 176.600 0.002 0.000 1.016 134 E CA -1.193 55.235 56.400 0.045 0.000 0.830 134 E CB 1.326 31.038 29.700 0.020 0.000 1.081 134 E HN 0.367 nan 8.360 nan 0.000 0.395 135 K N 2.567 122.938 120.400 -0.047 0.000 2.397 135 K HA 0.390 4.711 4.320 0.001 0.000 0.253 135 K C -1.065 175.293 176.600 -0.404 0.000 0.932 135 K CA -0.688 55.465 56.287 -0.223 0.000 0.795 135 K CB 2.261 34.631 32.500 -0.218 0.000 1.159 135 K HN 0.723 nan 8.250 nan 0.000 0.424 136 E N 2.734 122.618 120.200 -0.525 0.000 2.171 136 E HA 0.409 4.760 4.350 0.001 0.000 0.271 136 E C -1.450 174.808 176.600 -0.571 0.000 0.916 136 E CA -0.689 55.478 56.400 -0.387 0.000 0.774 136 E CB 0.972 30.565 29.700 -0.178 0.000 1.128 136 E HN 0.527 nan 8.360 nan 0.000 0.403 137 Y N 2.663 122.949 120.300 -0.022 0.000 2.462 137 Y HA 0.429 4.980 4.550 0.001 0.000 0.346 137 Y C -0.731 175.118 175.900 -0.085 0.000 0.976 137 Y CA -1.184 56.885 58.100 -0.052 0.000 1.044 137 Y CB 1.489 39.920 38.460 -0.049 0.000 1.230 137 Y HN 0.393 nan 8.280 nan 0.000 0.455 138 L N 3.774 125.023 121.223 0.043 0.000 2.298 138 L HA 0.636 4.977 4.340 0.001 0.000 0.284 138 L C -1.002 175.782 176.870 -0.145 0.000 1.013 138 L CA -0.858 53.945 54.840 -0.063 0.000 0.824 138 L CB 1.262 43.303 42.059 -0.031 0.000 1.221 138 L HN 0.461 nan 8.230 nan 0.000 0.418 139 V N 3.143 122.834 119.914 -0.371 0.000 2.540 139 V HA 0.625 4.746 4.120 0.001 0.000 0.302 139 V C 0.026 175.922 176.094 -0.330 0.000 1.035 139 V CA -0.597 61.425 62.300 -0.463 0.000 0.873 139 V CB 2.109 33.350 31.823 -0.971 0.000 0.992 139 V HN 0.762 nan 8.190 nan 0.000 0.428 140 T N 4.317 118.801 114.554 -0.116 0.000 2.823 140 T HA 0.701 5.052 4.350 0.001 0.000 0.279 140 T C -0.214 174.540 174.700 0.091 0.000 0.998 140 T CA -0.477 61.633 62.100 0.017 0.000 0.994 140 T CB 1.706 70.588 68.868 0.022 0.000 0.960 140 T HN 0.723 nan 8.240 nan 0.000 0.448 141 V N 0.278 120.318 119.914 0.211 0.000 3.113 141 V HA 0.595 4.716 4.120 0.001 0.000 0.316 141 V C 0.749 176.961 176.094 0.196 0.000 1.125 141 V CA -0.951 61.510 62.300 0.268 0.000 1.026 141 V CB 1.836 33.936 31.823 0.461 0.000 1.080 141 V HN 0.770 nan 8.190 nan 0.000 0.444 142 D N 1.066 121.548 120.400 0.137 0.000 2.085 142 D HA -0.061 4.580 4.640 0.001 0.000 0.199 142 D C 0.670 176.998 176.300 0.047 0.000 0.981 142 D CA 1.074 55.071 54.000 -0.005 0.000 0.834 142 D CB -0.130 40.652 40.800 -0.030 0.000 0.992 142 D HN 0.683 nan 8.370 nan 0.000 0.457 143 K N 0.905 121.345 120.400 0.066 0.000 2.120 143 K HA 0.369 4.690 4.320 0.001 0.000 0.245 143 K C -2.434 174.431 176.600 0.442 0.000 1.024 143 K CA -1.655 54.678 56.287 0.077 0.000 0.906 143 K CB 0.466 32.661 32.500 -0.508 0.000 1.051 143 K HN 0.078 nan 8.250 nan 0.000 0.491 144 P HA 0.172 nan 4.420 nan 0.000 0.279 144 P C -0.565 176.796 177.300 0.101 0.000 1.239 144 P CA -0.202 62.821 63.100 -0.128 0.000 0.789 144 P CB 0.412 31.941 31.700 -0.285 0.000 0.933 145 I N 2.373 122.962 120.570 0.032 0.000 2.436 145 I HA 0.070 4.241 4.170 0.001 0.000 0.289 145 I C 1.410 177.557 176.117 0.049 0.000 1.083 145 I CA 0.225 61.563 61.300 0.062 0.000 1.372 145 I CB 0.058 38.119 38.000 0.101 0.000 1.408 145 I HN 0.385 nan 8.210 nan 0.000 0.516 146 T N 1.275 115.882 114.554 0.089 0.000 2.862 146 T HA 0.292 4.643 4.350 0.001 0.000 0.276 146 T C 0.833 175.557 174.700 0.041 0.000 0.974 146 T CA -0.595 61.542 62.100 0.062 0.000 0.966 146 T CB 1.598 70.511 68.868 0.076 0.000 1.072 146 T HN 0.596 nan 8.240 nan 0.000 0.538 147 E N -0.028 120.170 120.200 -0.003 0.000 2.033 147 E HA -0.067 4.283 4.350 0.001 0.000 0.189 147 E C 1.986 178.537 176.600 -0.082 0.000 0.979 147 E CA 0.941 57.313 56.400 -0.048 0.000 0.802 147 E CB -0.190 29.484 29.700 -0.044 0.000 0.763 147 E HN 0.925 nan 8.360 nan 0.000 0.449 148 E N 0.810 120.979 120.200 -0.051 0.000 2.257 148 E HA -0.314 4.037 4.350 0.001 0.000 0.229 148 E C 1.641 178.132 176.600 -0.181 0.000 1.089 148 E CA 1.996 58.353 56.400 -0.070 0.000 0.947 148 E CB -0.417 29.277 29.700 -0.011 0.000 0.808 148 E HN 0.276 nan 8.360 nan 0.000 0.471 149 F N 0.506 120.237 119.950 -0.365 0.000 2.053 149 F HA -0.017 4.511 4.527 0.001 0.000 0.292 149 F C 2.203 177.632 175.800 -0.618 0.000 1.125 149 F CA 1.789 59.406 58.000 -0.637 0.000 1.193 149 F CB -0.594 38.072 39.000 -0.556 0.000 0.996 149 F HN 0.073 nan 8.300 nan 0.000 0.470 150 I N 0.616 120.866 120.570 -0.534 0.000 2.185 150 I HA -0.370 3.801 4.170 0.001 0.000 0.246 150 I C 2.645 178.481 176.117 -0.469 0.000 1.088 150 I CA 2.002 62.941 61.300 -0.602 0.000 1.347 150 I CB -0.719 37.097 38.000 -0.306 0.000 1.041 150 I HN 0.261 nan 8.210 nan 0.000 0.415 151 R N 1.273 121.574 120.500 -0.331 0.000 2.075 151 R HA -0.131 4.210 4.340 0.001 0.000 0.230 151 R C 2.395 178.543 176.300 -0.253 0.000 1.140 151 R CA 1.959 57.920 56.100 -0.232 0.000 0.928 151 R CB -0.876 29.333 30.300 -0.152 0.000 0.834 151 R HN 0.299 nan 8.270 nan 0.000 0.429 152 G N 0.439 109.045 108.800 -0.324 0.000 2.462 152 G HA2 -0.289 3.672 3.960 0.001 0.000 0.220 152 G HA3 -0.289 3.672 3.960 0.001 0.000 0.220 152 G C 1.393 176.228 174.900 -0.107 0.000 1.121 152 G CA 0.906 45.878 45.100 -0.214 0.000 0.758 152 G HN 0.387 nan 8.290 nan 0.000 0.559 153 M N 0.245 119.603 119.600 -0.403 0.000 2.193 153 M HA 0.099 4.579 4.480 0.001 0.000 0.265 153 M C 2.693 178.893 176.300 -0.166 0.000 1.071 153 M CA 1.408 56.582 55.300 -0.211 0.000 1.140 153 M CB 0.020 32.225 32.600 -0.657 0.000 1.369 153 M HN 0.194 nan 8.290 nan 0.000 0.423 154 S N -0.116 115.447 115.700 -0.228 0.000 2.419 154 S HA -0.031 4.440 4.470 0.001 0.000 0.235 154 S C 1.496 176.048 174.600 -0.080 0.000 1.019 154 S CA 1.221 59.337 58.200 -0.141 0.000 0.982 154 S CB -0.308 62.803 63.200 -0.148 0.000 0.789 154 S HN 0.558 nan 8.310 nan 0.000 0.490 155 A N 0.165 122.945 122.820 -0.066 0.000 2.415 155 A HA 0.581 4.902 4.320 0.001 0.000 0.248 155 A C 0.966 178.543 177.584 -0.012 0.000 1.299 155 A CA 0.322 52.339 52.037 -0.033 0.000 0.899 155 A CB -1.050 17.935 19.000 -0.025 0.000 0.997 155 A HN 1.258 nan 8.150 nan 0.000 0.506 156 G N -0.806 107.984 108.800 -0.016 0.000 3.396 156 G HA2 0.162 4.122 3.960 0.001 0.000 0.682 156 G HA3 0.162 4.122 3.960 0.001 0.000 0.682 156 G C -0.407 174.473 174.900 -0.032 0.000 0.924 156 G CA 0.001 45.086 45.100 -0.024 0.000 0.770 156 G HN 1.767 nan 8.290 nan 0.000 0.484 157 V N 3.776 123.642 119.914 -0.080 0.000 2.769 157 V HA 0.972 5.093 4.120 0.001 0.000 0.312 157 V C -2.237 173.698 176.094 -0.264 0.000 1.061 157 V CA -2.135 60.040 62.300 -0.209 0.000 0.931 157 V CB 2.611 34.265 31.823 -0.282 0.000 1.010 157 V HN 0.764 nan 8.190 nan 0.000 0.433 158 P HA 0.340 nan 4.420 nan 0.000 0.283 158 P C 0.257 177.414 177.300 -0.238 0.000 1.412 158 P CA -0.183 62.772 63.100 -0.241 0.000 0.912 158 P CB 0.719 32.304 31.700 -0.192 0.000 1.132 159 I N 1.986 122.464 120.570 -0.153 0.000 5.513 159 I HA 0.254 4.424 4.170 0.001 0.000 0.233 159 I C 0.540 176.619 176.117 -0.063 0.000 0.920 159 I CA -0.236 61.000 61.300 -0.106 0.000 1.843 159 I CB -0.490 37.458 38.000 -0.087 0.000 1.466 159 I HN -0.128 nan 8.210 nan 0.000 0.469 160 L N 2.673 123.867 121.223 -0.049 0.000 2.384 160 L HA 0.381 4.721 4.340 0.001 0.000 0.258 160 L C 0.937 177.789 176.870 -0.030 0.000 1.266 160 L CA 0.232 55.053 54.840 -0.033 0.000 1.162 160 L CB -0.301 41.742 42.059 -0.027 0.000 1.375 160 L HN 0.772 nan 8.230 nan 0.000 0.420 161 G N 0.441 109.223 108.800 -0.030 0.000 2.296 161 G HA2 -0.320 3.640 3.960 0.001 0.000 0.282 161 G HA3 -0.320 3.640 3.960 0.001 0.000 0.282 161 G C 0.300 175.182 174.900 -0.029 0.000 1.014 161 G CA 0.888 45.973 45.100 -0.025 0.000 0.812 161 G HN 0.607 nan 8.290 nan 0.000 0.508 162 T N -2.806 111.725 114.554 -0.039 0.000 2.648 162 T HA 0.713 5.064 4.350 0.001 0.000 0.304 162 T C -0.948 173.717 174.700 -0.057 0.000 1.312 162 T CA 0.673 62.749 62.100 -0.039 0.000 1.023 162 T CB 1.541 70.390 68.868 -0.032 0.000 1.612 162 T HN 1.678 nan 8.240 nan 0.000 0.487 163 V N 0.982 120.864 119.914 -0.053 0.000 2.789 163 V HA 0.862 4.983 4.120 0.001 0.000 0.311 163 V C 0.125 176.187 176.094 -0.054 0.000 1.073 163 V CA -0.059 62.200 62.300 -0.069 0.000 0.921 163 V CB 1.265 33.048 31.823 -0.067 0.000 1.009 163 V HN 1.260 nan 8.190 nan 0.000 0.426 164 T N 1.627 116.144 114.554 -0.063 0.000 2.940 164 T HA 0.233 4.584 4.350 0.001 0.000 0.309 164 T C 0.125 174.807 174.700 -0.031 0.000 1.056 164 T CA -0.240 61.835 62.100 -0.042 0.000 1.137 164 T CB 0.375 69.217 68.868 -0.043 0.000 0.976 164 T HN 0.969 nan 8.240 nan 0.000 0.547 165 K N 2.729 123.117 120.400 -0.019 0.000 2.489 165 K HA 0.031 4.352 4.320 0.001 0.000 0.278 165 K C 1.002 177.594 176.600 -0.014 0.000 1.000 165 K CA -0.239 56.039 56.287 -0.014 0.000 1.012 165 K CB 0.443 32.939 32.500 -0.006 0.000 0.903 165 K HN 0.785 nan 8.250 nan 0.000 0.485 166 K N 1.664 122.054 120.400 -0.017 0.000 2.286 166 K HA 0.170 4.491 4.320 0.001 0.000 0.256 166 K C -0.001 176.590 176.600 -0.014 0.000 0.999 166 K CA -0.627 55.648 56.287 -0.020 0.000 0.908 166 K CB 0.266 32.753 32.500 -0.021 0.000 0.981 166 K HN 0.812 nan 8.250 nan 0.000 0.500 167 C N -1.999 117.290 119.300 -0.019 0.000 3.211 167 C HA 0.428 4.889 4.460 0.001 0.000 0.350 167 C C -1.731 173.250 174.990 -0.015 0.000 1.413 167 C CA -1.435 57.579 59.018 -0.007 0.000 1.203 167 C CB 0.374 28.121 27.740 0.012 0.000 1.506 167 C HN 0.848 nan 8.230 nan 0.000 0.448 168 K N 0.790 121.191 120.400 0.002 0.000 2.312 168 K HA 0.664 4.985 4.320 0.001 0.000 0.287 168 K C -0.736 175.870 176.600 0.009 0.000 1.062 168 K CA 0.089 56.377 56.287 0.001 0.000 0.934 168 K CB 0.905 33.413 32.500 0.013 0.000 1.027 168 K HN 0.624 nan 8.250 nan 0.000 0.478 169 V N 3.657 123.556 119.914 -0.026 0.000 2.525 169 V HA 0.391 4.512 4.120 0.001 0.000 0.299 169 V C -0.723 175.354 176.094 -0.029 0.000 1.034 169 V CA -0.927 61.351 62.300 -0.037 0.000 0.863 169 V CB 1.562 33.269 31.823 -0.193 0.000 0.999 169 V HN 0.650 nan 8.190 nan 0.000 0.423 170 K N 4.089 124.518 120.400 0.050 0.000 2.397 170 K HA 0.567 4.888 4.320 0.001 0.000 0.253 170 K C -0.569 176.095 176.600 0.106 0.000 0.932 170 K CA -0.759 55.556 56.287 0.046 0.000 0.795 170 K CB 2.185 34.711 32.500 0.044 0.000 1.159 170 K HN 0.602 nan 8.250 nan 0.000 0.424 171 K N 2.351 122.795 120.400 0.074 0.000 2.258 171 K HA 0.047 4.368 4.320 0.001 0.000 0.264 171 K C -0.026 176.631 176.600 0.096 0.000 1.007 171 K CA 0.084 56.441 56.287 0.116 0.000 0.941 171 K CB 0.774 33.314 32.500 0.066 0.000 0.966 171 K HN 0.669 nan 8.250 nan 0.000 0.480 172 E N 0.484 120.749 120.200 0.108 0.000 2.713 172 E HA 0.148 4.499 4.350 0.001 0.000 0.201 172 E C -0.270 176.366 176.600 0.060 0.000 0.935 172 E CA 0.099 56.543 56.400 0.074 0.000 1.273 172 E CB 0.497 30.241 29.700 0.073 0.000 1.221 172 E HN 0.604 nan 8.360 nan 0.000 0.547 173 A N 1.687 124.553 122.820 0.076 0.000 2.347 173 A HA 0.531 4.852 4.320 0.001 0.000 0.301 173 A C -2.077 175.523 177.584 0.026 0.000 1.163 173 A CA -1.147 50.926 52.037 0.062 0.000 0.860 173 A CB 0.635 19.694 19.000 0.098 0.000 1.367 173 A HN -0.125 nan 8.150 nan 0.000 0.461 174 P HA 0.035 nan 4.420 nan 0.000 0.229 174 P C 0.362 177.427 177.300 -0.392 0.000 1.160 174 P CA 1.271 64.225 63.100 -0.243 0.000 0.777 174 P CB 0.026 31.506 31.700 -0.366 0.000 0.814 175 F N -1.538 118.473 119.950 0.100 0.000 2.728 175 F HA 0.185 4.713 4.527 0.002 0.000 0.314 175 F C 0.779 176.665 175.800 0.143 0.000 1.094 175 F CA -0.136 57.937 58.000 0.121 0.000 1.217 175 F CB 0.968 40.017 39.000 0.082 0.000 1.056 175 F HN -0.390 nan 8.300 nan 0.000 0.577 176 V N 1.457 121.530 119.914 0.265 0.000 2.588 176 V HA 0.390 4.511 4.120 0.001 0.000 0.304 176 V C -0.824 175.394 176.094 0.207 0.000 1.042 176 V CA -0.921 61.482 62.300 0.171 0.000 0.877 176 V CB 1.818 33.701 31.823 0.100 0.000 0.996 176 V HN 0.100 nan 8.190 nan 0.000 0.425 177 F N 3.257 123.271 119.950 0.107 0.000 2.577 177 F HA 0.802 5.330 4.527 0.001 0.000 0.318 177 F C -0.540 175.301 175.800 0.069 0.000 1.065 177 F CA -1.258 56.788 58.000 0.076 0.000 0.929 177 F CB 1.472 40.517 39.000 0.075 0.000 1.237 177 F HN 0.405 nan 8.300 nan 0.000 0.468 178 R N 3.564 124.209 120.500 0.241 0.000 2.407 178 R HA 0.755 5.096 4.340 0.001 0.000 0.303 178 R C -1.686 174.781 176.300 0.279 0.000 0.981 178 R CA -0.736 55.456 56.100 0.152 0.000 0.905 178 R CB 1.322 31.678 30.300 0.094 0.000 1.099 178 R HN 1.017 nan 8.270 nan 0.000 0.459 179 I N 2.573 123.289 120.570 0.242 0.000 2.569 179 I HA 0.308 4.479 4.170 0.001 0.000 0.290 179 I C -1.318 174.925 176.117 0.210 0.000 1.088 179 I CA -0.412 61.046 61.300 0.264 0.000 1.047 179 I CB 2.638 40.872 38.000 0.389 0.000 1.237 179 I HN 0.612 nan 8.210 nan 0.000 0.421 180 T N 7.631 122.267 114.554 0.138 0.000 2.786 180 T HA 0.569 4.920 4.350 0.001 0.000 0.283 180 T C -0.330 174.438 174.700 0.114 0.000 0.992 180 T CA -0.408 61.753 62.100 0.101 0.000 0.954 180 T CB 1.067 69.960 68.868 0.041 0.000 0.934 180 T HN 0.305 nan 8.240 nan 0.000 0.440 181 L N 2.383 123.701 121.223 0.159 0.000 2.313 181 L HA 0.646 4.987 4.340 0.001 0.000 0.268 181 L C 0.602 177.532 176.870 0.100 0.000 1.010 181 L CA -0.945 53.979 54.840 0.140 0.000 0.814 181 L CB 1.840 44.022 42.059 0.205 0.000 1.304 181 L HN 0.385 nan 8.230 nan 0.000 0.441 182 V N 0.116 120.074 119.914 0.073 0.000 3.432 182 V HA 0.111 4.232 4.120 0.001 0.000 0.298 182 V C 0.172 176.302 176.094 0.060 0.000 1.464 182 V CA 0.223 62.557 62.300 0.056 0.000 1.046 182 V CB 0.732 32.568 31.823 0.022 0.000 0.887 182 V HN 0.942 nan 8.190 nan 0.000 0.441 183 Q N -1.067 118.773 119.800 0.066 0.000 3.022 183 Q HA 0.752 5.093 4.340 0.001 0.000 0.313 183 Q C -0.092 175.948 176.000 0.066 0.000 1.018 183 Q CA -0.441 55.395 55.803 0.054 0.000 0.799 183 Q CB 2.060 30.815 28.738 0.029 0.000 1.498 183 Q HN 0.004 nan 8.270 nan 0.000 0.494 184 G N 0.994 109.817 108.800 0.040 0.000 4.341 184 G HA2 0.312 4.273 3.960 0.001 0.000 0.252 184 G HA3 0.312 4.273 3.960 0.001 0.000 0.252 184 G C -0.700 174.201 174.900 0.002 0.000 2.181 184 G CA -0.539 44.578 45.100 0.029 0.000 0.602 184 G HN 0.345 nan 8.290 nan 0.000 0.346 185 L N 0.595 121.812 121.223 -0.010 0.000 2.476 185 L HA 0.201 4.541 4.340 0.001 0.000 0.264 185 L C 1.167 178.022 176.870 -0.025 0.000 1.224 185 L CA -0.630 54.200 54.840 -0.017 0.000 0.821 185 L CB 0.561 42.607 42.059 -0.022 0.000 1.101 185 L HN 0.418 nan 8.230 nan 0.000 0.488 186 N N 1.923 120.609 118.700 -0.023 0.000 2.414 186 N HA -0.072 4.669 4.740 0.001 0.000 0.268 186 N C -0.015 175.477 175.510 -0.031 0.000 1.286 186 N CA 0.070 53.105 53.050 -0.024 0.000 0.896 186 N CB 0.225 38.701 38.487 -0.019 0.000 1.093 186 N HN 0.517 nan 8.380 nan 0.000 0.480 187 R N 1.417 121.893 120.500 -0.040 0.000 3.502 187 R HA -0.286 4.055 4.340 0.001 0.000 0.266 187 R C 1.275 177.546 176.300 -0.049 0.000 1.077 187 R CA 0.864 56.937 56.100 -0.046 0.000 0.718 187 R CB -1.461 28.822 30.300 -0.028 0.000 1.120 187 R HN 0.770 nan 8.270 nan 0.000 0.457 188 Q N 0.930 120.692 119.800 -0.063 0.000 2.029 188 Q HA -0.226 4.114 4.340 0.001 0.000 0.209 188 Q C 1.868 177.845 176.000 -0.038 0.000 0.999 188 Q CA 2.249 58.020 55.803 -0.053 0.000 0.857 188 Q CB -0.050 28.651 28.738 -0.061 0.000 0.926 188 Q HN 0.679 nan 8.270 nan 0.000 0.415 189 I N -0.100 120.429 120.570 -0.068 0.000 2.252 189 I HA -0.271 3.900 4.170 0.001 0.000 0.245 189 I C 2.520 178.679 176.117 0.069 0.000 1.102 189 I CA 1.083 62.382 61.300 -0.002 0.000 1.385 189 I CB -0.330 37.630 38.000 -0.068 0.000 1.064 189 I HN 0.225 nan 8.210 nan 0.000 0.414 190 R N 0.710 121.226 120.500 0.027 0.000 2.091 190 R HA -0.150 4.191 4.340 0.001 0.000 0.238 190 R C 2.433 178.779 176.300 0.077 0.000 1.136 190 R CA 1.370 57.505 56.100 0.060 0.000 0.959 190 R CB -0.302 30.011 30.300 0.022 0.000 0.856 190 R HN 0.379 nan 8.270 nan 0.000 0.437 191 R N 0.004 120.528 120.500 0.041 0.000 2.115 191 R HA 0.021 4.362 4.340 0.001 0.000 0.226 191 R C 2.311 178.636 176.300 0.042 0.000 1.100 191 R CA 1.207 57.327 56.100 0.032 0.000 0.980 191 R CB -0.143 30.156 30.300 -0.002 0.000 0.875 191 R HN 0.198 nan 8.270 nan 0.000 0.445 192 M N -0.217 119.412 119.600 0.049 0.000 2.117 192 M HA -0.204 4.276 4.480 0.001 0.000 0.262 192 M C 2.379 178.790 176.300 0.186 0.000 1.065 192 M CA 1.375 56.703 55.300 0.047 0.000 1.114 192 M CB -0.318 32.322 32.600 0.067 0.000 1.361 192 M HN 0.251 nan 8.290 nan 0.000 0.408 193 C N 0.502 119.984 119.300 0.303 0.000 2.429 193 C HA -0.114 4.347 4.460 0.001 0.000 0.277 193 C C 2.477 177.704 174.990 0.394 0.000 1.262 193 C CA 0.864 60.182 59.018 0.500 0.000 1.733 193 C CB -1.042 26.976 27.740 0.464 0.000 2.010 193 C HN 0.548 nan 8.230 nan 0.000 0.483 194 E N -0.285 120.052 120.200 0.228 0.000 2.118 194 E HA -0.285 4.065 4.350 0.001 0.000 0.195 194 E C 1.830 178.495 176.600 0.108 0.000 0.992 194 E CA 1.598 58.088 56.400 0.150 0.000 0.804 194 E CB -0.365 29.389 29.700 0.090 0.000 0.741 194 E HN 0.766 nan 8.360 nan 0.000 0.458 195 H N -0.192 118.835 119.070 -0.073 0.000 2.390 195 H HA -0.149 4.408 4.556 0.001 0.000 0.298 195 H C 0.983 176.179 175.328 -0.219 0.000 1.106 195 H CA 1.600 57.495 56.048 -0.255 0.000 1.297 195 H CB -0.144 29.290 29.762 -0.546 0.000 1.375 195 H HN 0.096 nan 8.280 nan 0.000 0.509 196 F N -0.782 119.317 119.950 0.248 0.000 2.660 196 F HA 0.242 4.770 4.527 0.002 0.000 0.297 196 F C 1.774 177.726 175.800 0.254 0.000 1.132 196 F CA 0.093 58.256 58.000 0.272 0.000 1.372 196 F CB 0.557 39.888 39.000 0.551 0.000 1.003 196 F HN 0.387 nan 8.300 nan 0.000 0.524 197 G N -0.551 108.396 108.800 0.245 0.000 2.189 197 G HA2 -0.346 3.615 3.960 0.001 0.000 0.267 197 G HA3 -0.346 3.615 3.960 0.001 0.000 0.267 197 G C -0.046 174.863 174.900 0.014 0.000 0.975 197 G CA -0.118 45.031 45.100 0.082 0.000 0.644 197 G HN 0.346 nan 8.290 nan 0.000 0.537 198 Y N 0.382 120.707 120.300 0.043 0.000 2.335 198 Y HA 0.664 5.215 4.550 0.001 0.000 0.323 198 Y C 0.708 176.652 175.900 0.073 0.000 1.224 198 Y CA -0.862 57.239 58.100 0.003 0.000 1.241 198 Y CB 1.133 39.523 38.460 -0.116 0.000 1.235 198 Y HN 0.161 nan 8.280 nan 0.000 0.492 199 E N 1.116 121.439 120.200 0.206 0.000 2.234 199 E HA 0.457 4.808 4.350 0.001 0.000 0.266 199 E C -1.619 175.073 176.600 0.152 0.000 0.877 199 E CA -0.713 55.773 56.400 0.144 0.000 0.758 199 E CB 1.864 31.604 29.700 0.066 0.000 1.170 199 E HN 0.437 nan 8.360 nan 0.000 0.415 200 V N 4.887 124.881 119.914 0.134 0.000 2.614 200 V HA 0.075 4.196 4.120 0.001 0.000 0.291 200 V C 1.041 177.166 176.094 0.052 0.000 1.049 200 V CA 0.109 62.472 62.300 0.104 0.000 1.038 200 V CB 1.237 33.106 31.823 0.076 0.000 0.980 200 V HN 0.671 nan 8.190 nan 0.000 0.481 201 K N 2.465 122.886 120.400 0.036 0.000 2.424 201 K HA 0.302 4.623 4.320 0.001 0.000 0.198 201 K C 0.381 176.978 176.600 -0.005 0.000 1.190 201 K CA 0.326 56.617 56.287 0.006 0.000 0.935 201 K CB 0.663 33.156 32.500 -0.011 0.000 1.087 201 K HN 0.601 nan 8.250 nan 0.000 0.524 202 K N 0.632 121.027 120.400 -0.007 0.000 2.502 202 K HA 0.359 4.680 4.320 0.001 0.000 0.257 202 K C -1.917 174.664 176.600 -0.033 0.000 0.938 202 K CA -0.710 55.567 56.287 -0.017 0.000 0.819 202 K CB 1.468 33.959 32.500 -0.016 0.000 1.333 202 K HN -0.123 nan 8.250 nan 0.000 0.434 203 L N 3.218 124.425 121.223 -0.027 0.000 2.620 203 L HA 0.400 4.741 4.340 0.001 0.000 0.261 203 L C -1.757 175.122 176.870 0.015 0.000 0.978 203 L CA -0.008 54.814 54.840 -0.029 0.000 0.897 203 L CB 1.405 43.436 42.059 -0.047 0.000 1.207 203 L HN 0.823 nan 8.230 nan 0.000 0.425 204 E N 4.118 124.341 120.200 0.040 0.000 2.218 204 E HA 0.451 4.802 4.350 0.001 0.000 0.263 204 E C -1.061 175.594 176.600 0.092 0.000 0.879 204 E CA -0.788 55.642 56.400 0.050 0.000 0.762 204 E CB 1.600 31.307 29.700 0.011 0.000 1.166 204 E HN 0.613 nan 8.360 nan 0.000 0.415 205 R N 2.626 123.173 120.500 0.079 0.000 2.221 205 R HA 0.179 4.519 4.340 0.001 0.000 0.327 205 R C 0.665 176.891 176.300 -0.123 0.000 1.033 205 R CA 0.348 56.407 56.100 -0.068 0.000 0.887 205 R CB 0.699 30.920 30.300 -0.131 0.000 1.057 205 R HN 0.675 nan 8.270 nan 0.000 0.455 206 T N 1.037 115.495 114.554 -0.160 0.000 3.001 206 T HA 0.214 4.565 4.350 0.001 0.000 0.251 206 T C 0.568 175.197 174.700 -0.118 0.000 1.040 206 T CA -0.262 61.776 62.100 -0.103 0.000 0.985 206 T CB 0.156 68.982 68.868 -0.070 0.000 1.011 206 T HN 0.557 nan 8.240 nan 0.000 0.509 207 R N 0.003 120.390 120.500 -0.188 0.000 2.579 207 R HA 0.570 4.911 4.340 0.001 0.000 0.260 207 R C -2.266 173.900 176.300 -0.224 0.000 1.103 207 R CA -0.709 55.296 56.100 -0.158 0.000 0.942 207 R CB 1.345 31.584 30.300 -0.103 0.000 1.251 207 R HN 0.281 nan 8.270 nan 0.000 0.450 208 I N 6.549 127.008 120.570 -0.185 0.000 2.410 208 I HA 0.264 4.434 4.170 0.001 0.000 0.286 208 I C 0.902 177.024 176.117 0.008 0.000 1.009 208 I CA -0.571 60.629 61.300 -0.167 0.000 1.111 208 I CB 1.744 39.510 38.000 -0.390 0.000 1.262 208 I HN 0.885 nan 8.210 nan 0.000 0.443 209 M N 3.526 123.139 119.600 0.022 0.000 7.319 209 M HA -0.404 4.077 4.480 0.001 0.000 0.311 209 M C 1.381 177.716 176.300 0.059 0.000 0.480 209 M CA 2.432 57.773 55.300 0.068 0.000 1.311 209 M CB -1.056 31.597 32.600 0.088 0.000 0.421 209 M HN 0.851 nan 8.290 nan 0.000 0.731 210 N N 1.047 119.791 118.700 0.073 0.000 2.463 210 N HA 0.086 4.827 4.740 0.001 0.000 0.181 210 N C -0.024 175.527 175.510 0.069 0.000 1.078 210 N CA 0.669 53.754 53.050 0.057 0.000 0.902 210 N CB 0.117 38.630 38.487 0.043 0.000 0.970 210 N HN 0.357 nan 8.380 nan 0.000 0.451 211 V N 1.329 121.312 119.914 0.116 0.000 2.612 211 V HA 0.442 4.563 4.120 0.001 0.000 0.301 211 V C 0.243 176.376 176.094 0.064 0.000 1.046 211 V CA -0.710 61.669 62.300 0.132 0.000 0.946 211 V CB 1.538 33.533 31.823 0.287 0.000 1.003 211 V HN 0.468 nan 8.190 nan 0.000 0.459 212 S N 3.130 118.858 115.700 0.047 0.000 2.627 212 S HA 0.539 5.009 4.470 0.001 0.000 0.283 212 S C 0.469 175.076 174.600 0.011 0.000 1.127 212 S CA -0.740 57.462 58.200 0.003 0.000 0.863 212 S CB 1.633 64.832 63.200 -0.001 0.000 1.121 212 S HN 0.508 nan 8.310 nan 0.000 0.479 213 L N 1.359 122.574 121.223 -0.012 0.000 2.187 213 L HA -0.021 4.320 4.340 0.001 0.000 0.213 213 L C 1.535 178.416 176.870 0.018 0.000 1.100 213 L CA 0.947 55.788 54.840 0.001 0.000 0.765 213 L CB -0.403 41.649 42.059 -0.012 0.000 0.904 213 L HN 0.900 nan 8.230 nan 0.000 0.437 214 S N -0.187 115.521 115.700 0.014 0.000 2.702 214 S HA 0.100 4.571 4.470 0.001 0.000 0.314 214 S C 1.186 175.800 174.600 0.023 0.000 1.244 214 S CA 0.776 58.986 58.200 0.016 0.000 1.058 214 S CB 0.079 63.288 63.200 0.014 0.000 0.783 214 S HN 0.692 nan 8.310 nan 0.000 0.503 215 G N 4.044 112.856 108.800 0.020 0.000 2.162 215 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 215 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 215 G C 0.122 175.036 174.900 0.024 0.000 0.976 215 G CA 0.315 45.426 45.100 0.019 0.000 0.655 215 G HN 0.760 nan 8.290 nan 0.000 0.533 216 I N 2.889 123.478 120.570 0.033 0.000 2.347 216 I HA 0.258 4.429 4.170 0.001 0.000 0.283 216 I C -1.741 174.402 176.117 0.043 0.000 1.058 216 I CA -2.238 59.090 61.300 0.045 0.000 1.202 216 I CB 1.189 39.232 38.000 0.071 0.000 1.386 216 I HN -0.099 nan 8.210 nan 0.000 0.475 217 P HA -0.044 nan 4.420 nan 0.000 0.268 217 P C -0.174 177.160 177.300 0.056 0.000 1.208 217 P CA -0.456 62.664 63.100 0.034 0.000 0.777 217 P CB 0.844 32.556 31.700 0.020 0.000 0.875 218 L N 1.981 123.237 121.223 0.055 0.000 2.593 218 L HA 0.169 4.510 4.340 0.001 0.000 0.287 218 L C 1.559 178.502 176.870 0.121 0.000 1.243 218 L CA 2.121 57.006 54.840 0.074 0.000 0.890 218 L CB -1.068 41.025 42.059 0.058 0.000 1.134 218 L HN 0.844 nan 8.230 nan 0.000 0.502 219 G N 2.235 111.143 108.800 0.180 0.000 2.153 219 G HA2 -0.211 3.750 3.960 0.001 0.000 0.252 219 G HA3 -0.211 3.750 3.960 0.001 0.000 0.252 219 G C 0.164 175.266 174.900 0.337 0.000 0.994 219 G CA 0.377 45.689 45.100 0.353 0.000 0.698 219 G HN 0.621 nan 8.290 nan 0.000 0.521 220 E N -0.577 119.764 120.200 0.234 0.000 2.299 220 E HA 0.688 5.039 4.350 0.001 0.000 0.265 220 E C 0.108 176.865 176.600 0.261 0.000 0.911 220 E CA -0.606 55.885 56.400 0.150 0.000 0.789 220 E CB 1.939 31.658 29.700 0.032 0.000 1.246 220 E HN 0.622 nan 8.360 nan 0.000 0.427 221 W N 0.442 121.796 121.300 0.091 0.000 3.118 221 W HA 0.680 5.340 4.660 0.001 0.000 0.328 221 W C -0.982 175.583 176.519 0.077 0.000 1.239 221 W CA -0.895 56.507 57.345 0.095 0.000 1.176 221 W CB 1.097 30.631 29.460 0.123 0.000 1.433 221 W HN 0.550 nan 8.180 nan 0.000 0.562 222 R N 0.394 121.199 120.500 0.508 0.000 2.734 222 R HA 0.404 4.745 4.340 0.001 0.000 0.271 222 R C -0.832 175.711 176.300 0.404 0.000 1.021 222 R CA -0.957 55.346 56.100 0.338 0.000 0.893 222 R CB 1.846 32.222 30.300 0.126 0.000 1.244 222 R HN 0.234 nan 8.270 nan 0.000 0.464 223 D N 0.881 121.464 120.400 0.306 0.000 2.360 223 D HA 0.132 4.773 4.640 0.001 0.000 0.242 223 D C -0.023 176.357 176.300 0.133 0.000 1.184 223 D CA 0.007 54.133 54.000 0.210 0.000 0.930 223 D CB 0.944 41.847 40.800 0.172 0.000 1.161 223 D HN 0.235 nan 8.370 nan 0.000 0.447 224 L N 1.166 122.436 121.223 0.079 0.000 2.380 224 L HA 0.086 4.427 4.340 0.001 0.000 0.273 224 L C 1.292 178.191 176.870 0.049 0.000 1.138 224 L CA -0.408 54.461 54.840 0.047 0.000 0.832 224 L CB 0.738 42.783 42.059 -0.023 0.000 1.124 224 L HN 0.446 nan 8.230 nan 0.000 0.454 225 T N -1.739 112.844 114.554 0.048 0.000 2.940 225 T HA 0.003 4.353 4.350 0.001 0.000 0.309 225 T C 0.799 175.520 174.700 0.035 0.000 1.056 225 T CA -0.609 61.515 62.100 0.040 0.000 1.137 225 T CB 0.655 69.544 68.868 0.035 0.000 0.976 225 T HN 0.596 nan 8.240 nan 0.000 0.547 226 D N 1.944 122.363 120.400 0.032 0.000 2.191 226 D HA -0.152 4.488 4.640 0.001 0.000 0.195 226 D C 1.471 177.791 176.300 0.032 0.000 1.003 226 D CA 1.670 55.688 54.000 0.030 0.000 0.867 226 D CB -0.146 40.666 40.800 0.020 0.000 0.926 226 D HN 0.653 nan 8.370 nan 0.000 0.450 227 D N 0.567 120.984 120.400 0.029 0.000 2.106 227 D HA -0.138 4.503 4.640 0.001 0.000 0.194 227 D C 1.995 178.315 176.300 0.034 0.000 0.988 227 D CA 1.005 55.023 54.000 0.030 0.000 0.845 227 D CB -0.504 40.312 40.800 0.026 0.000 0.990 227 D HN 0.338 nan 8.370 nan 0.000 0.448 228 E N 0.066 120.285 120.200 0.031 0.000 2.136 228 E HA -0.224 4.126 4.350 0.001 0.000 0.202 228 E C 2.021 178.628 176.600 0.012 0.000 1.019 228 E CA 0.613 57.027 56.400 0.022 0.000 0.819 228 E CB -0.154 29.561 29.700 0.024 0.000 0.739 228 E HN 0.089 nan 8.360 nan 0.000 0.458 229 L N 0.954 122.196 121.223 0.032 0.000 2.017 229 L HA -0.148 4.193 4.340 0.001 0.000 0.208 229 L C 2.070 179.043 176.870 0.173 0.000 1.073 229 L CA 1.523 56.410 54.840 0.079 0.000 0.745 229 L CB -0.597 41.514 42.059 0.087 0.000 0.894 229 L HN 0.143 nan 8.230 nan 0.000 0.432 230 I N -0.514 120.124 120.570 0.113 0.000 2.090 230 I HA -0.303 3.868 4.170 0.001 0.000 0.236 230 I C 2.167 178.354 176.117 0.115 0.000 1.064 230 I CA 1.421 62.790 61.300 0.115 0.000 1.324 230 I CB -0.620 37.413 38.000 0.055 0.000 1.044 230 I HN 0.217 nan 8.210 nan 0.000 0.399 231 D N 0.815 121.255 120.400 0.065 0.000 2.191 231 D HA -0.274 4.367 4.640 0.001 0.000 0.190 231 D C 2.073 178.392 176.300 0.031 0.000 1.007 231 D CA 1.667 55.694 54.000 0.045 0.000 0.865 231 D CB -0.493 40.326 40.800 0.031 0.000 0.929 231 D HN 0.317 nan 8.370 nan 0.000 0.447 232 L N -0.764 120.457 121.223 -0.004 0.000 2.027 232 L HA -0.134 4.207 4.340 0.001 0.000 0.206 232 L C 2.340 179.124 176.870 -0.143 0.000 1.074 232 L CA 1.154 55.924 54.840 -0.118 0.000 0.745 232 L CB -0.301 41.605 42.059 -0.256 0.000 0.898 232 L HN -0.122 nan 8.230 nan 0.000 0.433 233 F N 0.465 120.368 119.950 -0.078 0.000 2.202 233 F HA -0.213 4.315 4.527 0.001 0.000 0.301 233 F C 2.427 178.208 175.800 -0.033 0.000 1.082 233 F CA 1.368 59.327 58.000 -0.067 0.000 1.313 233 F CB -0.287 38.679 39.000 -0.057 0.000 1.024 233 F HN 0.021 nan 8.300 nan 0.000 0.495 234 K N 0.110 120.604 120.400 0.157 0.000 2.097 234 K HA -0.066 4.255 4.320 0.001 0.000 0.205 234 K C 1.862 178.509 176.600 0.077 0.000 1.050 234 K CA 0.925 57.273 56.287 0.103 0.000 0.938 234 K CB -0.761 31.784 32.500 0.076 0.000 0.718 234 K HN 0.324 nan 8.250 nan 0.000 0.442 235 L N 1.592 122.849 121.223 0.057 0.000 2.700 235 L HA 0.020 4.361 4.340 0.001 0.000 0.240 235 L C 0.582 177.528 176.870 0.126 0.000 1.162 235 L CA 0.319 55.213 54.840 0.089 0.000 0.874 235 L CB -0.333 41.776 42.059 0.082 0.000 1.001 235 L HN 0.064 nan 8.230 nan 0.000 0.447 236 I N 0.191 120.802 120.570 0.069 0.000 2.509 236 I HA 0.248 4.419 4.170 0.001 0.000 0.293 236 I C -0.569 175.596 176.117 0.080 0.000 1.020 236 I CA -0.463 60.877 61.300 0.066 0.000 1.088 236 I CB 1.898 39.882 38.000 -0.027 0.000 1.267 236 I HN 0.057 nan 8.210 nan 0.000 0.430 237 E N 3.575 123.823 120.200 0.081 0.000 2.415 237 E HA 0.228 4.579 4.350 0.001 0.000 0.287 237 E C -1.539 175.099 176.600 0.063 0.000 1.068 237 E CA -0.511 55.927 56.400 0.064 0.000 0.732 237 E CB -0.653 29.080 29.700 0.054 0.000 1.168 237 E HN 0.440 nan 8.360 nan 0.000 0.418 238 N N 0.500 119.245 118.700 0.075 0.000 3.178 238 N HA 0.659 5.400 4.740 0.001 0.000 0.352 238 N C -0.759 174.786 175.510 0.058 0.000 1.423 238 N CA -0.772 52.328 53.050 0.084 0.000 0.698 238 N CB 1.065 39.652 38.487 0.166 0.000 1.400 238 N HN 0.206 nan 8.380 nan 0.000 0.586 239 S N -1.345 114.388 115.700 0.055 0.000 2.543 239 S HA 0.316 4.786 4.470 0.001 0.000 0.273 239 S C -0.300 174.320 174.600 0.034 0.000 1.152 239 S CA -0.565 57.658 58.200 0.039 0.000 0.910 239 S CB 1.023 64.242 63.200 0.031 0.000 1.105 239 S HN 0.347 nan 8.310 nan 0.000 0.465 240 S N 2.049 117.766 115.700 0.029 0.000 2.527 240 S HA 0.196 4.667 4.470 0.001 0.000 0.222 240 S C 0.633 175.245 174.600 0.019 0.000 0.985 240 S CA 0.196 58.409 58.200 0.023 0.000 0.921 240 S CB -0.027 63.188 63.200 0.024 0.000 0.772 240 S HN 0.696 nan 8.310 nan 0.000 0.529 241 S N 1.012 116.725 115.700 0.020 0.000 2.795 241 S HA 0.784 5.255 4.470 0.001 0.000 0.308 241 S C -0.744 173.865 174.600 0.015 0.000 1.098 241 S CA -1.021 57.189 58.200 0.015 0.000 0.934 241 S CB 1.150 64.359 63.200 0.015 0.000 1.300 241 S HN 0.312 nan 8.310 nan 0.000 0.566 242 E N 0.000 120.207 120.200 0.011 0.000 2.725 242 E HA 0.000 4.351 4.350 0.001 0.000 0.291 242 E CA 0.000 56.406 56.400 0.010 0.000 0.976 242 E CB 0.000 29.705 29.700 0.009 0.000 0.812 242 E HN 0.000 nan 8.360 nan 0.000 0.440