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 1yrp_1_B DATA FIRST_RESID 2 DATA SEQUENCE STFRQEDVED HYEMGEELGS GQFAIVRKCR QKGTGKEYAA KFIKKRRLSS DATA SEQUENCE SRRGVSREEI EREVNILREI RHPNIITLHD IFENKTDVVL ILELVSGGEL DATA SEQUENCE FDFLAEKESL TEDEATQFLK QILDGVHYLH SKRIAHFDLK PENIMLLDKN DATA SEQUENCE VPNPRIKLID FGIAHKIEAG NEFKNIFGTP EFVAPEIVNY EPLGLEADMW DATA SEQUENCE SIGVITYILL SGASPFLGET KQETLTNISA VNYDFDEEYF SNTSELAKDF DATA SEQUENCE IRRLLVKDPK RRMXIAQSLE HSWIKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.400 174.600 -0.333 0.000 1.055 2 S CA 0.000 58.105 58.200 -0.158 0.000 1.107 2 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 3 T N 3.111 117.495 114.554 -0.283 0.000 2.928 3 T HA 0.669 5.036 4.350 0.027 0.000 0.296 3 T C -1.300 173.315 174.700 -0.143 0.000 1.000 3 T CA -0.315 61.587 62.100 -0.330 0.000 0.989 3 T CB 0.465 69.235 68.868 -0.163 0.000 1.005 3 T HN 0.352 nan 8.240 nan 0.000 0.442 4 F N 0.951 120.859 119.950 -0.070 0.000 2.461 4 F HA 0.555 5.099 4.527 0.028 0.000 0.332 4 F C 1.235 176.960 175.800 -0.125 0.000 1.073 4 F CA -1.993 55.943 58.000 -0.106 0.000 1.017 4 F CB 0.441 39.393 39.000 -0.080 0.000 1.301 4 F HN 0.250 nan 8.300 nan 0.000 0.492 5 R N 0.639 121.134 120.500 -0.009 0.000 2.345 5 R HA 0.102 4.458 4.340 0.027 0.000 0.331 5 R C -0.559 175.761 176.300 0.033 0.000 1.067 5 R CA -0.231 55.790 56.100 -0.132 0.000 0.962 5 R CB -0.165 29.811 30.300 -0.539 0.000 0.987 5 R HN 0.411 nan 8.270 nan 0.000 0.451 6 Q N 2.752 122.587 119.800 0.058 0.000 3.004 6 Q HA 0.055 4.412 4.340 0.027 0.000 0.256 6 Q C -0.779 175.306 176.000 0.142 0.000 1.387 6 Q CA 0.659 56.522 55.803 0.100 0.000 0.962 6 Q CB 0.143 28.916 28.738 0.057 0.000 1.676 6 Q HN 0.462 nan 8.270 nan 0.000 0.568 7 E N -0.400 119.946 120.200 0.244 0.000 2.433 7 E HA 0.206 4.572 4.350 0.027 0.000 0.278 7 E C -1.408 175.403 176.600 0.350 0.000 0.976 7 E CA -0.984 55.603 56.400 0.312 0.000 0.793 7 E CB 1.327 31.274 29.700 0.412 0.000 1.311 7 E HN 0.116 nan 8.360 nan 0.000 0.460 8 D N 1.189 121.738 120.400 0.248 0.000 2.339 8 D HA 0.002 4.658 4.640 0.027 0.000 0.256 8 D C 0.616 176.958 176.300 0.070 0.000 1.214 8 D CA 0.177 54.261 54.000 0.141 0.000 0.877 8 D CB 1.627 42.475 40.800 0.080 0.000 1.111 8 D HN 0.242 nan 8.370 nan 0.000 0.478 9 V N 4.860 124.684 119.914 -0.150 0.000 2.490 9 V HA -0.174 3.963 4.120 0.027 0.000 0.250 9 V C 1.702 177.680 176.094 -0.193 0.000 1.061 9 V CA 1.654 63.602 62.300 -0.587 0.000 1.064 9 V CB -0.237 31.200 31.823 -0.644 0.000 0.670 9 V HN 0.538 nan 8.190 nan 0.000 0.461 10 E N -0.042 120.124 120.200 -0.056 0.000 2.265 10 E HA -0.210 4.157 4.350 0.027 0.000 0.196 10 E C 1.816 178.384 176.600 -0.052 0.000 0.996 10 E CA 1.411 57.806 56.400 -0.009 0.000 0.832 10 E CB -0.380 29.328 29.700 0.013 0.000 0.756 10 E HN 0.689 nan 8.360 nan 0.000 0.491 11 D N -0.159 120.173 120.400 -0.114 0.000 2.178 11 D HA -0.100 4.556 4.640 0.027 0.000 0.202 11 D C 1.537 177.573 176.300 -0.441 0.000 0.974 11 D CA 1.002 54.825 54.000 -0.295 0.000 0.841 11 D CB -0.061 40.483 40.800 -0.426 0.000 0.953 11 D HN 0.438 nan 8.370 nan 0.000 0.478 12 H N -2.399 116.649 119.070 -0.037 0.000 2.885 12 H HA 0.164 4.736 4.556 0.027 0.000 0.260 12 H C -0.152 174.917 175.328 -0.432 0.000 0.985 12 H CA 0.148 56.101 56.048 -0.158 0.000 1.210 12 H CB 0.894 30.650 29.762 -0.010 0.000 1.466 12 H HN 0.142 nan 8.280 nan 0.000 0.493 13 Y N 1.163 121.449 120.300 -0.023 0.000 2.421 13 Y HA 0.257 4.824 4.550 0.028 0.000 0.339 13 Y C -0.089 175.797 175.900 -0.024 0.000 0.996 13 Y CA -0.892 57.189 58.100 -0.032 0.000 1.046 13 Y CB 2.055 40.462 38.460 -0.087 0.000 1.226 13 Y HN -0.103 nan 8.280 nan 0.000 0.445 14 E N 3.094 123.372 120.200 0.131 0.000 2.229 14 E HA 0.333 4.700 4.350 0.027 0.000 0.283 14 E C -0.844 175.823 176.600 0.112 0.000 1.030 14 E CA -0.683 55.770 56.400 0.089 0.000 0.836 14 E CB 1.103 30.837 29.700 0.056 0.000 1.068 14 E HN 0.458 nan 8.360 nan 0.000 0.401 15 M N 1.607 121.266 119.600 0.098 0.000 2.359 15 M HA 0.468 4.965 4.480 0.027 0.000 0.322 15 M C 0.464 176.808 176.300 0.073 0.000 1.166 15 M CA 0.150 55.512 55.300 0.104 0.000 1.067 15 M CB 1.730 34.402 32.600 0.120 0.000 1.523 15 M HN 0.640 nan 8.290 nan 0.000 0.467 16 G N -0.446 108.397 108.800 0.071 0.000 2.529 16 G HA2 0.236 4.212 3.960 0.027 0.000 0.238 16 G HA3 0.236 4.212 3.960 0.027 0.000 0.238 16 G C -1.276 173.652 174.900 0.047 0.000 1.207 16 G CA -0.841 44.289 45.100 0.050 0.000 0.928 16 G HN 0.700 nan 8.290 nan 0.000 0.495 17 E N 0.831 121.055 120.200 0.040 0.000 3.556 17 E HA -0.155 4.211 4.350 0.027 0.000 0.291 17 E C 0.210 176.836 176.600 0.045 0.000 0.761 17 E CA 0.618 57.040 56.400 0.038 0.000 1.045 17 E CB -0.023 29.700 29.700 0.038 0.000 0.825 17 E HN 0.405 nan 8.360 nan 0.000 0.541 18 E N 4.108 124.329 120.200 0.036 0.000 2.338 18 E HA 0.086 4.453 4.350 0.027 0.000 0.272 18 E C 0.246 176.872 176.600 0.043 0.000 1.029 18 E CA -0.338 56.086 56.400 0.040 0.000 0.872 18 E CB 0.702 30.416 29.700 0.022 0.000 1.015 18 E HN 0.561 nan 8.360 nan 0.000 0.417 19 L N 3.027 124.282 121.223 0.053 0.000 2.814 19 L HA 0.383 4.739 4.340 0.027 0.000 0.183 19 L C 1.300 178.198 176.870 0.047 0.000 1.362 19 L CA 0.103 54.974 54.840 0.051 0.000 1.674 19 L CB -0.589 41.505 42.059 0.058 0.000 1.673 19 L HN 0.624 nan 8.230 nan 0.000 0.869 20 G N -0.766 108.063 108.800 0.049 0.000 2.634 20 G HA2 0.337 4.313 3.960 0.027 0.000 0.255 20 G HA3 0.337 4.313 3.960 0.027 0.000 0.255 20 G C -0.525 174.395 174.900 0.034 0.000 1.205 20 G CA -0.116 45.007 45.100 0.039 0.000 0.884 20 G HN 0.268 nan 8.290 nan 0.000 0.549 21 S N -0.157 115.554 115.700 0.018 0.000 2.317 21 S HA 0.451 4.937 4.470 0.027 0.000 0.144 21 S C 0.699 175.293 174.600 -0.010 0.000 1.660 21 S CA -0.284 57.920 58.200 0.008 0.000 1.273 21 S CB 0.737 63.937 63.200 -0.001 0.000 1.330 21 S HN 1.020 nan 8.310 nan 0.000 0.395 22 G N 0.893 109.694 108.800 0.000 0.000 2.683 22 G HA2 0.184 4.160 3.960 0.027 0.000 0.260 22 G HA3 0.184 4.160 3.960 0.027 0.000 0.260 22 G C 0.682 175.533 174.900 -0.083 0.000 1.238 22 G CA -0.085 45.000 45.100 -0.025 0.000 0.934 22 G HN 0.531 nan 8.290 nan 0.000 0.534 23 Q N -1.011 118.683 119.800 -0.176 0.000 1.921 23 Q HA -0.101 4.255 4.340 0.027 0.000 0.208 23 Q C 1.826 177.543 176.000 -0.471 0.000 0.994 23 Q CA 2.039 57.586 55.803 -0.428 0.000 0.857 23 Q CB -0.193 28.128 28.738 -0.695 0.000 0.925 23 Q HN 0.563 nan 8.270 nan 0.000 0.421 24 F N -0.323 119.655 119.950 0.047 0.000 2.695 24 F HA 0.437 4.981 4.527 0.029 0.000 0.303 24 F C 0.285 176.125 175.800 0.066 0.000 1.091 24 F CA -0.179 57.852 58.000 0.052 0.000 1.300 24 F CB 0.328 39.361 39.000 0.056 0.000 1.071 24 F HN 0.007 nan 8.300 nan 0.000 0.578 25 A N 1.546 124.467 122.820 0.167 0.000 2.290 25 A HA 0.729 5.065 4.320 0.027 0.000 0.310 25 A C -0.438 177.216 177.584 0.116 0.000 1.202 25 A CA -0.367 51.761 52.037 0.152 0.000 0.837 25 A CB 0.121 19.195 19.000 0.123 0.000 1.139 25 A HN 0.259 nan 8.150 nan 0.000 0.509 26 I N 3.076 123.742 120.570 0.160 0.000 2.418 26 I HA 0.351 4.537 4.170 0.027 0.000 0.287 26 I C -0.659 175.583 176.117 0.210 0.000 1.008 26 I CA -0.813 60.567 61.300 0.133 0.000 1.104 26 I CB 1.914 39.952 38.000 0.063 0.000 1.264 26 I HN 0.292 nan 8.210 nan 0.000 0.438 27 V N 6.564 126.565 119.914 0.145 0.000 2.472 27 V HA 0.545 4.682 4.120 0.027 0.000 0.290 27 V C 0.114 176.296 176.094 0.146 0.000 1.037 27 V CA -0.592 61.797 62.300 0.148 0.000 0.908 27 V CB 1.516 33.396 31.823 0.094 0.000 0.985 27 V HN 0.686 nan 8.190 nan 0.000 0.454 28 R N 2.308 122.915 120.500 0.178 0.000 2.621 28 R HA 0.419 4.775 4.340 0.027 0.000 0.284 28 R C -0.713 175.659 176.300 0.119 0.000 0.998 28 R CA -0.951 55.239 56.100 0.150 0.000 0.895 28 R CB 2.497 32.922 30.300 0.208 0.000 1.195 28 R HN 0.639 nan 8.270 nan 0.000 0.450 29 K N 2.815 123.271 120.400 0.093 0.000 2.379 29 K HA 0.178 4.514 4.320 0.027 0.000 0.284 29 K C -0.352 176.308 176.600 0.100 0.000 1.044 29 K CA -0.144 56.194 56.287 0.084 0.000 0.974 29 K CB 0.306 32.845 32.500 0.065 0.000 0.962 29 K HN 0.703 nan 8.250 nan 0.000 0.474 30 C N 2.084 121.456 119.300 0.120 0.000 3.108 30 C HA 0.744 5.220 4.460 0.027 0.000 0.321 30 C C -1.002 174.111 174.990 0.205 0.000 1.357 30 C CA -1.207 57.904 59.018 0.155 0.000 1.562 30 C CB 1.606 29.437 27.740 0.152 0.000 2.003 30 C HN 1.009 nan 8.230 nan 0.000 0.460 31 R N 0.968 121.603 120.500 0.226 0.000 2.502 31 R HA 0.411 4.768 4.340 0.027 0.000 0.300 31 R C -0.875 175.534 176.300 0.182 0.000 0.984 31 R CA -0.169 56.049 56.100 0.195 0.000 0.882 31 R CB 1.490 31.851 30.300 0.102 0.000 1.180 31 R HN 0.958 nan 8.270 nan 0.000 0.444 32 Q N 3.270 123.183 119.800 0.188 0.000 2.313 32 Q HA 0.038 4.395 4.340 0.027 0.000 0.266 32 Q C 0.107 176.036 176.000 -0.117 0.000 0.989 32 Q CA 0.357 56.081 55.803 -0.131 0.000 0.890 32 Q CB 1.117 29.838 28.738 -0.028 0.000 1.200 32 Q HN 0.570 nan 8.270 nan 0.000 0.396 33 K N 2.720 122.996 120.400 -0.206 0.000 2.116 33 K HA -0.037 4.300 4.320 0.027 0.000 0.203 33 K C 1.697 178.256 176.600 -0.069 0.000 1.052 33 K CA 0.976 57.201 56.287 -0.104 0.000 0.952 33 K CB 0.024 32.459 32.500 -0.107 0.000 0.729 33 K HN 0.859 nan 8.250 nan 0.000 0.446 34 G N 0.983 109.734 108.800 -0.082 0.000 2.448 34 G HA2 -0.246 3.730 3.960 0.027 0.000 0.219 34 G HA3 -0.246 3.730 3.960 0.027 0.000 0.219 34 G C 1.537 176.429 174.900 -0.012 0.000 1.127 34 G CA 1.709 46.789 45.100 -0.034 0.000 0.766 34 G HN 0.450 nan 8.290 nan 0.000 0.552 35 T N -5.173 109.376 114.554 -0.008 0.000 3.028 35 T HA 0.419 4.786 4.350 0.027 0.000 0.250 35 T C 1.856 176.565 174.700 0.016 0.000 0.979 35 T CA 1.022 63.131 62.100 0.015 0.000 1.004 35 T CB 0.508 69.401 68.868 0.041 0.000 1.120 35 T HN 1.349 nan 8.240 nan 0.000 0.482 36 G N 1.467 110.278 108.800 0.019 0.000 2.195 36 G HA2 -0.214 3.763 3.960 0.027 0.000 0.224 36 G HA3 -0.214 3.763 3.960 0.027 0.000 0.224 36 G C 0.027 174.950 174.900 0.038 0.000 0.990 36 G CA 0.116 45.230 45.100 0.023 0.000 0.639 36 G HN 0.810 nan 8.290 nan 0.000 0.514 37 K N 1.750 122.185 120.400 0.058 0.000 2.436 37 K HA 0.394 4.730 4.320 0.027 0.000 0.275 37 K C 0.432 177.067 176.600 0.058 0.000 0.999 37 K CA 0.312 56.612 56.287 0.022 0.000 0.980 37 K CB 0.216 32.734 32.500 0.030 0.000 0.919 37 K HN 0.405 nan 8.250 nan 0.000 0.484 38 E N 2.677 122.832 120.200 -0.074 0.000 2.249 38 E HA 0.199 4.565 4.350 0.027 0.000 0.280 38 E C -0.932 175.554 176.600 -0.189 0.000 1.016 38 E CA -0.440 55.949 56.400 -0.018 0.000 0.830 38 E CB 0.849 30.535 29.700 -0.024 0.000 1.081 38 E HN 0.431 nan 8.360 nan 0.000 0.395 39 Y N -0.151 120.181 120.300 0.054 0.000 2.665 39 Y HA 0.566 5.133 4.550 0.027 0.000 0.336 39 Y C -0.332 175.570 175.900 0.003 0.000 1.085 39 Y CA -1.117 56.995 58.100 0.020 0.000 1.096 39 Y CB 1.822 40.287 38.460 0.009 0.000 1.301 39 Y HN 0.518 nan 8.280 nan 0.000 0.493 40 A N 0.906 123.823 122.820 0.162 0.000 2.291 40 A HA 0.799 5.136 4.320 0.027 0.000 0.311 40 A C -1.057 176.540 177.584 0.021 0.000 1.224 40 A CA -0.525 51.561 52.037 0.081 0.000 0.821 40 A CB 0.028 19.069 19.000 0.069 0.000 1.172 40 A HN 0.746 nan 8.150 nan 0.000 0.494 41 A N 2.920 125.731 122.820 -0.015 0.000 2.260 41 A HA 0.599 4.935 4.320 0.027 0.000 0.314 41 A C 0.059 177.594 177.584 -0.081 0.000 1.257 41 A CA -0.515 51.437 52.037 -0.142 0.000 0.871 41 A CB 0.330 19.195 19.000 -0.226 0.000 1.166 41 A HN 0.744 nan 8.150 nan 0.000 0.522 42 K N 3.435 123.755 120.400 -0.133 0.000 2.281 42 K HA 0.441 4.778 4.320 0.027 0.000 0.272 42 K C -1.619 174.922 176.600 -0.098 0.000 1.048 42 K CA -0.297 55.974 56.287 -0.028 0.000 0.898 42 K CB 0.293 32.792 32.500 -0.002 0.000 1.128 42 K HN 0.542 nan 8.250 nan 0.000 0.460 43 F N 5.189 125.150 119.950 0.018 0.000 2.421 43 F HA 0.280 4.823 4.527 0.027 0.000 0.358 43 F C 0.157 175.989 175.800 0.054 0.000 1.115 43 F CA -0.489 57.529 58.000 0.030 0.000 1.160 43 F CB 0.561 39.579 39.000 0.029 0.000 1.123 43 F HN 0.337 nan 8.300 nan 0.000 0.508 44 I N 4.271 124.951 120.570 0.183 0.000 2.328 44 I HA 0.209 4.396 4.170 0.027 0.000 0.287 44 I C -0.052 176.164 176.117 0.166 0.000 1.012 44 I CA -0.759 60.640 61.300 0.165 0.000 1.195 44 I CB 1.126 39.191 38.000 0.108 0.000 1.350 44 I HN 0.323 nan 8.210 nan 0.000 0.464 45 K N 5.945 126.452 120.400 0.177 0.000 2.401 45 K HA 0.204 4.541 4.320 0.027 0.000 0.278 45 K C -0.310 176.330 176.600 0.067 0.000 1.018 45 K CA 0.159 56.526 56.287 0.133 0.000 0.981 45 K CB 0.455 33.042 32.500 0.146 0.000 0.933 45 K HN 0.351 nan 8.250 nan 0.000 0.477 46 K N 3.275 123.707 120.400 0.053 0.000 2.172 46 K HA 0.174 4.510 4.320 0.027 0.000 0.276 46 K C -0.215 176.372 176.600 -0.022 0.000 1.013 46 K CA -0.706 55.593 56.287 0.020 0.000 0.913 46 K CB 1.110 33.636 32.500 0.043 0.000 1.055 46 K HN 0.502 nan 8.250 nan 0.000 0.461 47 R N 3.343 123.806 120.500 -0.061 0.000 2.488 47 R HA -0.070 4.286 4.340 0.027 0.000 0.317 47 R C 0.499 176.778 176.300 -0.035 0.000 0.941 47 R CA 0.193 56.245 56.100 -0.078 0.000 1.076 47 R CB 0.282 30.530 30.300 -0.086 0.000 0.917 47 R HN 0.444 nan 8.270 nan 0.000 0.407 48 R N 3.149 123.633 120.500 -0.027 0.000 2.240 48 R HA 0.122 4.478 4.340 0.027 0.000 0.123 48 R C 0.366 176.661 176.300 -0.008 0.000 0.659 48 R CA -0.357 55.739 56.100 -0.008 0.000 1.732 48 R CB -0.674 29.627 30.300 0.001 0.000 0.775 48 R HN 0.700 nan 8.270 nan 0.000 0.653 49 L N 0.408 121.629 121.223 -0.003 0.000 2.628 49 L HA -0.132 4.225 4.340 0.027 0.000 0.292 49 L C 1.511 178.377 176.870 -0.007 0.000 1.250 49 L CA 0.365 55.203 54.840 -0.003 0.000 0.892 49 L CB 0.133 42.192 42.059 -0.000 0.000 1.138 49 L HN 0.554 nan 8.230 nan 0.000 0.502 50 S N 2.996 118.692 115.700 -0.007 0.000 2.412 50 S HA -0.315 4.171 4.470 0.027 0.000 0.311 50 S C 1.029 175.621 174.600 -0.012 0.000 1.182 50 S CA 2.330 60.524 58.200 -0.009 0.000 1.365 50 S CB -0.732 62.464 63.200 -0.007 0.000 1.295 50 S HN 1.148 nan 8.310 nan 0.000 0.463 51 S N 0.581 116.275 115.700 -0.010 0.000 2.473 51 S HA 0.693 5.180 4.470 0.027 0.000 0.312 51 S C -0.415 174.178 174.600 -0.012 0.000 1.087 51 S CA -0.204 57.989 58.200 -0.011 0.000 1.077 51 S CB 1.061 64.256 63.200 -0.008 0.000 1.065 51 S HN 0.536 nan 8.310 nan 0.000 0.510 52 S N 1.647 117.335 115.700 -0.020 0.000 2.643 52 S HA 0.666 5.153 4.470 0.027 0.000 0.270 52 S C -0.048 174.527 174.600 -0.041 0.000 1.166 52 S CA -0.806 57.380 58.200 -0.022 0.000 0.815 52 S CB 1.186 64.374 63.200 -0.020 0.000 1.139 52 S HN 0.791 nan 8.310 nan 0.000 0.472 53 R N 1.149 121.629 120.500 -0.034 0.000 2.556 53 R HA 0.314 4.671 4.340 0.027 0.000 0.276 53 R C -0.458 175.798 176.300 -0.074 0.000 0.931 53 R CA -0.196 55.872 56.100 -0.054 0.000 1.061 53 R CB -0.518 29.798 30.300 0.027 0.000 1.432 53 R HN 0.417 nan 8.270 nan 0.000 0.547 54 R N 1.869 122.364 120.500 -0.009 0.000 2.441 54 R HA 0.472 4.829 4.340 0.027 0.000 0.300 54 R C -0.136 176.108 176.300 -0.094 0.000 1.284 54 R CA 1.214 57.346 56.100 0.053 0.000 1.069 54 R CB 0.297 30.648 30.300 0.085 0.000 1.087 54 R HN 0.580 nan 8.270 nan 0.000 0.519 55 G N -0.018 108.530 108.800 -0.421 0.000 2.406 55 G HA2 -0.093 3.883 3.960 0.027 0.000 0.680 55 G HA3 -0.093 3.883 3.960 0.027 0.000 0.680 55 G C -1.235 173.228 174.900 -0.728 0.000 1.338 55 G CA -1.132 43.705 45.100 -0.438 0.000 0.941 55 G HN 0.263 nan 8.290 nan 0.000 0.633 56 V N 0.786 120.456 119.914 -0.407 0.000 2.607 56 V HA 0.650 4.786 4.120 0.027 0.000 0.289 56 V C 1.446 177.467 176.094 -0.121 0.000 1.053 56 V CA 0.303 62.450 62.300 -0.255 0.000 0.996 56 V CB 1.500 33.296 31.823 -0.044 0.000 0.995 56 V HN 1.558 nan 8.190 nan 0.000 0.476 57 S N 4.222 119.873 115.700 -0.081 0.000 2.572 57 S HA 0.097 4.584 4.470 0.027 0.000 0.279 57 S C 1.320 175.923 174.600 0.006 0.000 1.341 57 S CA -0.185 57.995 58.200 -0.032 0.000 1.043 57 S CB 0.681 63.875 63.200 -0.011 0.000 0.887 57 S HN 0.711 nan 8.310 nan 0.000 0.516 58 R N 2.050 122.557 120.500 0.012 0.000 2.073 58 R HA -0.103 4.253 4.340 0.027 0.000 0.234 58 R C 2.155 178.480 176.300 0.042 0.000 1.134 58 R CA 2.345 58.464 56.100 0.032 0.000 0.952 58 R CB -1.197 29.108 30.300 0.009 0.000 0.850 58 R HN 0.978 nan 8.270 nan 0.000 0.433 59 E N 0.372 120.588 120.200 0.027 0.000 2.160 59 E HA -0.198 4.169 4.350 0.027 0.000 0.195 59 E C 1.520 178.147 176.600 0.044 0.000 0.991 59 E CA 1.387 57.806 56.400 0.032 0.000 0.810 59 E CB 0.098 29.817 29.700 0.031 0.000 0.742 59 E HN 0.474 nan 8.360 nan 0.000 0.466 60 E N -0.066 120.163 120.200 0.048 0.000 2.152 60 E HA -0.126 4.240 4.350 0.027 0.000 0.192 60 E C 2.120 178.749 176.600 0.047 0.000 0.983 60 E CA 0.708 57.138 56.400 0.049 0.000 0.818 60 E CB 0.043 29.783 29.700 0.067 0.000 0.758 60 E HN 0.386 nan 8.360 nan 0.000 0.467 61 I N 1.352 121.965 120.570 0.070 0.000 2.286 61 I HA -0.224 3.962 4.170 0.027 0.000 0.245 61 I C 2.163 178.350 176.117 0.117 0.000 1.104 61 I CA 1.099 62.455 61.300 0.093 0.000 1.397 61 I CB -0.188 37.893 38.000 0.135 0.000 1.072 61 I HN 0.056 nan 8.210 nan 0.000 0.417 62 E N 0.759 121.055 120.200 0.159 0.000 2.058 62 E HA -0.294 4.073 4.350 0.027 0.000 0.194 62 E C 2.211 178.858 176.600 0.079 0.000 0.997 62 E CA 1.233 57.748 56.400 0.192 0.000 0.801 62 E CB -0.278 29.495 29.700 0.122 0.000 0.746 62 E HN 0.366 nan 8.360 nan 0.000 0.450 63 R N 1.456 121.972 120.500 0.026 0.000 2.113 63 R HA -0.274 4.082 4.340 0.027 0.000 0.244 63 R C 2.232 178.504 176.300 -0.047 0.000 1.142 63 R CA 2.144 58.224 56.100 -0.035 0.000 0.953 63 R CB -0.172 30.070 30.300 -0.097 0.000 0.860 63 R HN 0.202 nan 8.270 nan 0.000 0.438 64 E N -0.307 119.877 120.200 -0.027 0.000 2.047 64 E HA -0.150 4.216 4.350 0.027 0.000 0.191 64 E C 1.926 178.488 176.600 -0.064 0.000 0.987 64 E CA 1.565 57.950 56.400 -0.025 0.000 0.799 64 E CB 0.092 29.798 29.700 0.010 0.000 0.752 64 E HN 0.287 nan 8.360 nan 0.000 0.449 65 V N 2.192 122.070 119.914 -0.061 0.000 2.255 65 V HA -0.314 3.823 4.120 0.027 0.000 0.247 65 V C 2.134 178.180 176.094 -0.079 0.000 1.051 65 V CA 2.032 64.269 62.300 -0.106 0.000 1.018 65 V CB -0.808 30.934 31.823 -0.134 0.000 0.641 65 V HN 0.344 nan 8.190 nan 0.000 0.445 66 N N 0.161 118.842 118.700 -0.033 0.000 2.091 66 N HA -0.180 4.576 4.740 0.027 0.000 0.193 66 N C 1.749 177.213 175.510 -0.077 0.000 1.021 66 N CA 1.878 54.906 53.050 -0.037 0.000 0.862 66 N CB -0.408 38.067 38.487 -0.021 0.000 1.018 66 N HN 0.466 nan 8.380 nan 0.000 0.429 67 I N 0.827 121.333 120.570 -0.107 0.000 2.252 67 I HA -0.193 3.993 4.170 0.027 0.000 0.245 67 I C 2.019 177.991 176.117 -0.242 0.000 1.102 67 I CA 0.683 61.888 61.300 -0.158 0.000 1.385 67 I CB -0.142 37.766 38.000 -0.154 0.000 1.064 67 I HN 0.028 nan 8.210 nan 0.000 0.414 68 L N 0.003 121.063 121.223 -0.272 0.000 2.131 68 L HA -0.170 4.186 4.340 0.027 0.000 0.210 68 L C 2.684 179.455 176.870 -0.164 0.000 1.092 68 L CA 1.155 55.823 54.840 -0.286 0.000 0.759 68 L CB -0.560 41.359 42.059 -0.234 0.000 0.903 68 L HN 0.157 nan 8.230 nan 0.000 0.435 69 R N 0.181 120.609 120.500 -0.120 0.000 2.070 69 R HA -0.159 4.198 4.340 0.027 0.000 0.233 69 R C 2.218 178.486 176.300 -0.054 0.000 1.137 69 R CA 1.643 57.696 56.100 -0.079 0.000 0.945 69 R CB -0.340 29.923 30.300 -0.060 0.000 0.845 69 R HN 0.444 nan 8.270 nan 0.000 0.430 70 E N 0.690 120.859 120.200 -0.052 0.000 2.058 70 E HA -0.129 4.237 4.350 0.027 0.000 0.194 70 E C 0.672 177.294 176.600 0.035 0.000 0.997 70 E CA 0.483 56.873 56.400 -0.017 0.000 0.801 70 E CB -0.168 29.510 29.700 -0.037 0.000 0.746 70 E HN 0.235 nan 8.360 nan 0.000 0.450 71 I N 1.403 121.977 120.570 0.007 0.000 2.826 71 I HA -0.120 4.066 4.170 0.027 0.000 0.295 71 I C 0.161 176.325 176.117 0.078 0.000 1.213 71 I CA 0.796 62.151 61.300 0.092 0.000 1.436 71 I CB 0.262 38.202 38.000 -0.101 0.000 1.348 71 I HN -0.020 nan 8.210 nan 0.000 0.570 72 R N 4.415 124.971 120.500 0.093 0.000 3.130 72 R HA 0.368 4.725 4.340 0.027 0.000 0.261 72 R C -1.782 174.333 176.300 -0.309 0.000 1.683 72 R CA -0.700 55.366 56.100 -0.057 0.000 1.095 72 R CB 0.306 30.618 30.300 0.020 0.000 1.421 72 R HN 0.670 nan 8.270 nan 0.000 0.454 73 H N 2.262 121.109 119.070 -0.371 0.000 3.123 73 H HA 0.332 4.904 4.556 0.027 0.000 0.346 73 H C -2.260 172.955 175.328 -0.187 0.000 1.138 73 H CA -1.494 54.300 56.048 -0.424 0.000 1.273 73 H CB 2.220 31.584 29.762 -0.665 0.000 1.926 73 H HN 0.201 nan 8.280 nan 0.000 0.524 74 P HA -0.109 nan 4.420 nan 0.000 0.217 74 P C -0.186 176.994 177.300 -0.201 0.000 1.148 74 P CA 1.348 64.235 63.100 -0.355 0.000 0.828 74 P CB 0.196 31.662 31.700 -0.391 0.000 0.783 75 N N -0.740 117.867 118.700 -0.154 0.000 2.389 75 N HA 0.278 5.035 4.740 0.027 0.000 0.237 75 N C -0.097 175.519 175.510 0.176 0.000 1.148 75 N CA 0.159 53.250 53.050 0.069 0.000 0.854 75 N CB -0.141 38.436 38.487 0.150 0.000 1.115 75 N HN 0.186 nan 8.380 nan 0.000 0.492 76 I N -0.134 120.519 120.570 0.138 0.000 2.775 76 I HA 0.295 4.481 4.170 0.027 0.000 0.295 76 I C -0.909 175.284 176.117 0.128 0.000 1.287 76 I CA -1.062 60.357 61.300 0.198 0.000 1.029 76 I CB 2.200 40.344 38.000 0.239 0.000 1.282 76 I HN -0.073 nan 8.210 nan 0.000 0.426 77 I N 4.990 125.667 120.570 0.178 0.000 2.836 77 I HA 0.162 4.349 4.170 0.027 0.000 0.285 77 I C 0.144 176.290 176.117 0.049 0.000 1.174 77 I CA 0.781 62.154 61.300 0.123 0.000 1.405 77 I CB 0.966 39.080 38.000 0.191 0.000 1.385 77 I HN 0.653 nan 8.210 nan 0.000 0.594 78 T N 5.793 120.377 114.554 0.049 0.000 2.856 78 T HA 0.534 4.900 4.350 0.027 0.000 0.283 78 T C -0.640 174.092 174.700 0.054 0.000 1.008 78 T CA -0.802 61.318 62.100 0.034 0.000 0.997 78 T CB 1.464 70.364 68.868 0.054 0.000 0.992 78 T HN 0.498 nan 8.240 nan 0.000 0.454 79 L N 2.920 124.150 121.223 0.011 0.000 2.272 79 L HA 0.384 4.741 4.340 0.027 0.000 0.289 79 L C 1.057 177.943 176.870 0.027 0.000 1.032 79 L CA -0.257 54.584 54.840 0.001 0.000 0.810 79 L CB 0.629 42.642 42.059 -0.076 0.000 1.205 79 L HN 0.907 nan 8.230 nan 0.000 0.422 80 H N 2.887 121.938 119.070 -0.031 0.000 2.361 80 H HA 0.242 4.815 4.556 0.027 0.000 0.308 80 H C -0.457 174.812 175.328 -0.099 0.000 1.053 80 H CA 0.518 56.543 56.048 -0.039 0.000 1.377 80 H CB 0.916 30.656 29.762 -0.037 0.000 1.434 80 H HN 0.603 nan 8.280 nan 0.000 0.548 81 D N 0.306 120.705 120.400 -0.001 0.000 2.552 81 D HA 0.278 4.934 4.640 0.027 0.000 0.239 81 D C -0.433 175.768 176.300 -0.165 0.000 1.139 81 D CA -0.473 53.465 54.000 -0.103 0.000 0.914 81 D CB 2.764 43.596 40.800 0.053 0.000 1.461 81 D HN 0.252 nan 8.370 nan 0.000 0.462 82 I N -0.581 119.814 120.570 -0.293 0.000 2.500 82 I HA 0.510 4.697 4.170 0.027 0.000 0.286 82 I C -1.290 174.638 176.117 -0.316 0.000 1.063 82 I CA -0.605 60.504 61.300 -0.318 0.000 1.062 82 I CB 0.563 38.224 38.000 -0.565 0.000 1.223 82 I HN 0.106 nan 8.210 nan 0.000 0.435 83 F N 3.537 123.403 119.950 -0.140 0.000 2.557 83 F HA 0.756 5.299 4.527 0.027 0.000 0.336 83 F C 0.412 176.240 175.800 0.047 0.000 1.058 83 F CA -0.520 57.467 58.000 -0.023 0.000 0.988 83 F CB 1.634 40.609 39.000 -0.042 0.000 1.275 83 F HN 0.627 nan 8.300 nan 0.000 0.488 84 E N 0.638 121.021 120.200 0.304 0.000 2.380 84 E HA 0.361 4.727 4.350 0.027 0.000 0.281 84 E C -1.880 174.834 176.600 0.189 0.000 0.999 84 E CA -0.735 55.808 56.400 0.238 0.000 0.800 84 E CB 1.880 31.740 29.700 0.268 0.000 1.228 84 E HN 0.725 nan 8.360 nan 0.000 0.436 85 N N 1.884 120.678 118.700 0.156 0.000 3.278 85 N HA 0.309 5.066 4.740 0.027 0.000 0.307 85 N C 0.353 175.922 175.510 0.098 0.000 1.551 85 N CA -0.683 52.441 53.050 0.123 0.000 0.794 85 N CB 0.296 38.858 38.487 0.125 0.000 1.770 85 N HN 0.250 nan 8.380 nan 0.000 0.612 86 K N -0.577 119.870 120.400 0.078 0.000 2.059 86 K HA -0.148 4.188 4.320 0.027 0.000 0.212 86 K C 1.446 178.085 176.600 0.066 0.000 1.050 86 K CA 2.739 59.062 56.287 0.061 0.000 0.927 86 K CB -0.813 31.716 32.500 0.050 0.000 0.714 86 K HN 0.889 nan 8.250 nan 0.000 0.447 87 T N -2.240 112.362 114.554 0.080 0.000 3.021 87 T HA 0.076 4.442 4.350 0.027 0.000 0.245 87 T C 0.631 175.395 174.700 0.107 0.000 1.028 87 T CA 0.032 62.181 62.100 0.081 0.000 1.139 87 T CB 0.384 69.298 68.868 0.076 0.000 0.884 87 T HN -0.043 nan 8.240 nan 0.000 0.457 88 D N 0.715 121.200 120.400 0.141 0.000 2.575 88 D HA 0.563 5.220 4.640 0.027 0.000 0.236 88 D C -1.255 175.140 176.300 0.160 0.000 1.075 88 D CA -0.461 53.645 54.000 0.177 0.000 0.860 88 D CB 3.289 44.263 40.800 0.289 0.000 1.475 88 D HN 0.030 nan 8.370 nan 0.000 0.474 89 V N 1.516 121.513 119.914 0.138 0.000 2.427 89 V HA 0.282 4.418 4.120 0.027 0.000 0.286 89 V C 0.019 176.106 176.094 -0.012 0.000 1.034 89 V CA -0.633 61.731 62.300 0.107 0.000 0.893 89 V CB 1.830 33.733 31.823 0.134 0.000 0.982 89 V HN 0.299 nan 8.190 nan 0.000 0.452 90 V N 6.461 126.325 119.914 -0.082 0.000 2.326 90 V HA 0.396 4.532 4.120 0.027 0.000 0.281 90 V C -0.131 175.833 176.094 -0.216 0.000 1.015 90 V CA -0.500 61.627 62.300 -0.288 0.000 0.823 90 V CB 1.209 32.750 31.823 -0.469 0.000 1.009 90 V HN 0.616 nan 8.190 nan 0.000 0.436 91 L N 5.562 126.647 121.223 -0.229 0.000 2.325 91 L HA 0.401 4.758 4.340 0.027 0.000 0.284 91 L C -0.120 176.635 176.870 -0.191 0.000 1.089 91 L CA -0.342 54.382 54.840 -0.194 0.000 0.836 91 L CB 0.650 42.619 42.059 -0.150 0.000 1.184 91 L HN 0.422 nan 8.230 nan 0.000 0.444 92 I N 5.468 125.926 120.570 -0.186 0.000 2.379 92 I HA 0.246 4.432 4.170 0.027 0.000 0.290 92 I C 0.281 176.357 176.117 -0.068 0.000 1.063 92 I CA 0.233 61.392 61.300 -0.235 0.000 1.351 92 I CB 0.648 38.394 38.000 -0.423 0.000 1.410 92 I HN 0.515 nan 8.210 nan 0.000 0.505 93 L N 4.764 125.997 121.223 0.017 0.000 2.279 93 L HA 0.445 4.801 4.340 0.027 0.000 0.262 93 L C 0.560 177.558 176.870 0.213 0.000 1.019 93 L CA -0.960 53.940 54.840 0.100 0.000 0.823 93 L CB 1.645 43.741 42.059 0.062 0.000 1.358 93 L HN 0.500 nan 8.230 nan 0.000 0.432 94 E N 1.044 121.344 120.200 0.166 0.000 2.442 94 E HA 0.082 4.448 4.350 0.027 0.000 0.262 94 E C -1.133 175.494 176.600 0.045 0.000 1.004 94 E CA -0.476 55.981 56.400 0.094 0.000 0.928 94 E CB 0.932 30.669 29.700 0.063 0.000 0.937 94 E HN 0.292 nan 8.360 nan 0.000 0.446 95 L N 5.630 126.834 121.223 -0.031 0.000 2.264 95 L HA 0.270 4.626 4.340 0.027 0.000 0.289 95 L C -1.236 175.624 176.870 -0.018 0.000 1.044 95 L CA -0.448 54.381 54.840 -0.018 0.000 0.807 95 L CB 1.475 43.504 42.059 -0.050 0.000 1.192 95 L HN 0.337 nan 8.230 nan 0.000 0.425 96 V N 5.310 125.230 119.914 0.011 0.000 2.275 96 V HA 0.276 4.413 4.120 0.027 0.000 0.272 96 V C 0.937 177.043 176.094 0.020 0.000 1.028 96 V CA -0.142 62.165 62.300 0.013 0.000 0.810 96 V CB 0.610 32.450 31.823 0.028 0.000 1.043 96 V HN 0.949 nan 8.190 nan 0.000 0.453 97 S N 3.403 119.109 115.700 0.011 0.000 2.489 97 S HA -0.013 4.474 4.470 0.027 0.000 0.228 97 S C 1.953 176.574 174.600 0.034 0.000 0.995 97 S CA 0.888 59.100 58.200 0.020 0.000 0.934 97 S CB 0.221 63.427 63.200 0.010 0.000 0.771 97 S HN 0.923 nan 8.310 nan 0.000 0.522 98 G N 1.285 110.105 108.800 0.034 0.000 3.234 98 G HA2 0.443 4.419 3.960 0.027 0.000 0.221 98 G HA3 0.443 4.419 3.960 0.027 0.000 0.221 98 G C 0.700 175.648 174.900 0.081 0.000 1.229 98 G CA 0.116 45.247 45.100 0.052 0.000 0.909 98 G HN 0.721 nan 8.290 nan 0.000 0.510 99 G N -0.326 108.521 108.800 0.078 0.000 2.819 99 G HA2 -0.190 3.787 3.960 0.027 0.000 0.682 99 G HA3 -0.190 3.787 3.960 0.027 0.000 0.682 99 G C -0.217 174.749 174.900 0.111 0.000 1.481 99 G CA -0.462 44.698 45.100 0.100 0.000 0.904 99 G HN 0.501 nan 8.290 nan 0.000 0.563 100 E N -0.588 119.689 120.200 0.128 0.000 2.371 100 E HA 0.341 4.708 4.350 0.027 0.000 0.257 100 E C 1.467 178.167 176.600 0.168 0.000 1.134 100 E CA -0.547 55.934 56.400 0.135 0.000 0.919 100 E CB 0.879 30.670 29.700 0.152 0.000 1.025 100 E HN 0.495 nan 8.360 nan 0.000 0.438 101 L N 1.948 123.257 121.223 0.144 0.000 2.141 101 L HA -0.093 4.263 4.340 0.027 0.000 0.209 101 L C 1.689 178.659 176.870 0.167 0.000 1.094 101 L CA 1.470 56.388 54.840 0.129 0.000 0.763 101 L CB -0.563 41.533 42.059 0.061 0.000 0.908 101 L HN 0.674 nan 8.230 nan 0.000 0.437 102 F N 0.652 120.634 119.950 0.053 0.000 2.095 102 F HA -0.262 4.279 4.527 0.023 0.000 0.298 102 F C 2.182 178.022 175.800 0.067 0.000 1.104 102 F CA 2.158 60.190 58.000 0.054 0.000 1.232 102 F CB -0.446 38.581 39.000 0.044 0.000 0.987 102 F HN 0.207 nan 8.300 nan 0.000 0.475 103 D N 0.004 120.459 120.400 0.091 0.000 2.104 103 D HA -0.253 4.403 4.640 0.027 0.000 0.194 103 D C 2.186 178.458 176.300 -0.046 0.000 0.994 103 D CA 1.733 55.724 54.000 -0.016 0.000 0.830 103 D CB -0.904 39.967 40.800 0.118 0.000 0.959 103 D HN 0.390 nan 8.370 nan 0.000 0.452 104 F N 1.312 121.219 119.950 -0.071 0.000 2.126 104 F HA -0.170 4.374 4.527 0.029 0.000 0.299 104 F C 2.282 178.006 175.800 -0.127 0.000 1.096 104 F CA 1.048 59.011 58.000 -0.061 0.000 1.255 104 F CB -0.253 38.747 39.000 -0.000 0.000 0.997 104 F HN -0.121 nan 8.300 nan 0.000 0.479 105 L N -0.066 121.156 121.223 -0.002 0.000 1.970 105 L HA -0.275 4.081 4.340 0.027 0.000 0.212 105 L C 2.844 179.572 176.870 -0.236 0.000 1.071 105 L CA 1.490 56.259 54.840 -0.119 0.000 0.751 105 L CB -1.214 40.771 42.059 -0.123 0.000 0.889 105 L HN 0.226 nan 8.230 nan 0.000 0.432 106 A N -0.432 122.198 122.820 -0.317 0.000 1.958 106 A HA -0.284 4.053 4.320 0.027 0.000 0.221 106 A C 2.088 179.537 177.584 -0.224 0.000 1.178 106 A CA 2.137 54.002 52.037 -0.288 0.000 0.642 106 A CB -0.598 18.187 19.000 -0.358 0.000 0.816 106 A HN 0.549 nan 8.150 nan 0.000 0.453 107 E N -0.907 119.138 120.200 -0.258 0.000 2.482 107 E HA -0.032 4.334 4.350 0.027 0.000 0.196 107 E C 0.998 177.446 176.600 -0.254 0.000 1.047 107 E CA 0.512 56.767 56.400 -0.242 0.000 0.869 107 E CB 0.054 29.596 29.700 -0.263 0.000 0.836 107 E HN 0.532 nan 8.360 nan 0.000 0.520 108 K N 0.703 120.937 120.400 -0.275 0.000 2.387 108 K HA 0.003 4.339 4.320 0.027 0.000 0.203 108 K C 1.212 177.733 176.600 -0.133 0.000 1.030 108 K CA 0.019 56.178 56.287 -0.214 0.000 1.099 108 K CB 0.462 32.816 32.500 -0.243 0.000 0.863 108 K HN 0.158 nan 8.250 nan 0.000 0.529 109 E N 0.797 120.919 120.200 -0.129 0.000 2.407 109 E HA -0.223 4.143 4.350 0.027 0.000 0.222 109 E C -0.224 176.308 176.600 -0.114 0.000 1.104 109 E CA 1.199 57.523 56.400 -0.126 0.000 0.876 109 E CB -0.002 29.637 29.700 -0.101 0.000 0.749 109 E HN -0.096 nan 8.360 nan 0.000 0.470 110 S N -0.355 115.292 115.700 -0.090 0.000 2.547 110 S HA 0.520 5.007 4.470 0.027 0.000 0.281 110 S C -0.587 173.985 174.600 -0.047 0.000 1.118 110 S CA -0.914 57.236 58.200 -0.083 0.000 0.947 110 S CB 1.555 64.702 63.200 -0.089 0.000 1.053 110 S HN 0.248 nan 8.310 nan 0.000 0.482 111 L N 2.256 123.458 121.223 -0.034 0.000 2.375 111 L HA 0.584 4.941 4.340 0.027 0.000 0.268 111 L C 0.989 177.875 176.870 0.028 0.000 1.058 111 L CA -0.888 53.961 54.840 0.014 0.000 0.803 111 L CB 0.974 43.044 42.059 0.018 0.000 1.212 111 L HN 0.674 nan 8.230 nan 0.000 0.451 112 T N -3.285 111.301 114.554 0.052 0.000 2.882 112 T HA 0.178 4.545 4.350 0.027 0.000 0.287 112 T C 0.785 175.535 174.700 0.084 0.000 1.014 112 T CA -0.655 61.480 62.100 0.057 0.000 1.049 112 T CB 1.269 70.165 68.868 0.047 0.000 1.001 112 T HN 0.663 nan 8.240 nan 0.000 0.525 113 E N 0.650 120.919 120.200 0.115 0.000 2.118 113 E HA -0.178 4.188 4.350 0.027 0.000 0.195 113 E C 1.417 178.027 176.600 0.016 0.000 0.992 113 E CA 1.408 57.919 56.400 0.185 0.000 0.804 113 E CB -0.052 29.843 29.700 0.325 0.000 0.741 113 E HN 0.670 nan 8.360 nan 0.000 0.458 114 D N 0.505 120.902 120.400 -0.004 0.000 2.117 114 D HA -0.128 4.528 4.640 0.027 0.000 0.198 114 D C 1.710 177.986 176.300 -0.041 0.000 0.982 114 D CA 0.949 54.910 54.000 -0.065 0.000 0.828 114 D CB -0.073 40.706 40.800 -0.035 0.000 0.967 114 D HN 0.225 nan 8.370 nan 0.000 0.464 115 E N 0.447 120.668 120.200 0.034 0.000 2.051 115 E HA -0.129 4.238 4.350 0.027 0.000 0.192 115 E C 2.121 178.836 176.600 0.192 0.000 0.991 115 E CA 1.023 57.496 56.400 0.121 0.000 0.799 115 E CB -0.099 29.703 29.700 0.171 0.000 0.748 115 E HN 0.191 nan 8.360 nan 0.000 0.449 116 A N 1.206 124.097 122.820 0.119 0.000 1.940 116 A HA -0.225 4.111 4.320 0.027 0.000 0.219 116 A C 2.440 180.028 177.584 0.007 0.000 1.176 116 A CA 2.304 54.407 52.037 0.109 0.000 0.631 116 A CB -1.112 17.977 19.000 0.149 0.000 0.814 116 A HN 0.426 nan 8.150 nan 0.000 0.446 117 T N -3.285 111.139 114.554 -0.217 0.000 3.023 117 T HA -0.068 4.298 4.350 0.027 0.000 0.266 117 T C 1.799 176.374 174.700 -0.209 0.000 1.093 117 T CA 1.069 62.918 62.100 -0.419 0.000 1.129 117 T CB -0.179 68.258 68.868 -0.718 0.000 0.899 117 T HN 0.425 nan 8.240 nan 0.000 0.491 118 Q N 0.292 120.027 119.800 -0.108 0.000 2.079 118 Q HA 0.017 4.373 4.340 0.027 0.000 0.200 118 Q C 1.974 177.882 176.000 -0.153 0.000 0.974 118 Q CA 1.296 57.017 55.803 -0.137 0.000 0.840 118 Q CB -0.461 28.181 28.738 -0.159 0.000 0.898 118 Q HN 0.609 nan 8.270 nan 0.000 0.430 119 F N 0.290 120.176 119.950 -0.107 0.000 2.113 119 F HA -0.204 4.342 4.527 0.032 0.000 0.297 119 F C 2.260 178.023 175.800 -0.063 0.000 1.103 119 F CA 0.602 58.552 58.000 -0.084 0.000 1.248 119 F CB -0.403 38.558 39.000 -0.066 0.000 0.999 119 F HN 0.086 nan 8.300 nan 0.000 0.475 120 L N 0.409 121.704 121.223 0.119 0.000 2.046 120 L HA -0.194 4.162 4.340 0.027 0.000 0.208 120 L C 2.438 179.318 176.870 0.017 0.000 1.077 120 L CA 1.751 56.627 54.840 0.060 0.000 0.747 120 L CB -1.149 40.891 42.059 -0.033 0.000 0.896 120 L HN 0.033 nan 8.230 nan 0.000 0.432 121 K N -0.030 120.337 120.400 -0.053 0.000 2.074 121 K HA -0.212 4.124 4.320 0.027 0.000 0.209 121 K C 2.016 178.613 176.600 -0.005 0.000 1.048 121 K CA 1.561 57.818 56.287 -0.050 0.000 0.926 121 K CB -0.142 32.302 32.500 -0.093 0.000 0.713 121 K HN 0.518 nan 8.250 nan 0.000 0.444 122 Q N -0.122 119.671 119.800 -0.011 0.000 2.084 122 Q HA -0.122 4.235 4.340 0.027 0.000 0.202 122 Q C 2.131 178.171 176.000 0.066 0.000 0.978 122 Q CA 1.100 56.912 55.803 0.014 0.000 0.844 122 Q CB -0.078 28.640 28.738 -0.034 0.000 0.898 122 Q HN 0.251 nan 8.270 nan 0.000 0.426 123 I N 0.889 121.500 120.570 0.068 0.000 2.142 123 I HA -0.268 3.919 4.170 0.027 0.000 0.240 123 I C 2.352 178.512 176.117 0.072 0.000 1.078 123 I CA 1.461 62.806 61.300 0.076 0.000 1.343 123 I CB -1.096 36.954 38.000 0.084 0.000 1.046 123 I HN 0.270 nan 8.210 nan 0.000 0.405 124 L N 0.319 121.588 121.223 0.077 0.000 2.127 124 L HA -0.242 4.114 4.340 0.027 0.000 0.211 124 L C 2.218 179.132 176.870 0.074 0.000 1.089 124 L CA 1.201 56.088 54.840 0.078 0.000 0.757 124 L CB -0.711 41.410 42.059 0.103 0.000 0.899 124 L HN 0.235 nan 8.230 nan 0.000 0.434 125 D N 0.209 120.656 120.400 0.078 0.000 2.084 125 D HA -0.130 4.526 4.640 0.027 0.000 0.196 125 D C 2.169 178.496 176.300 0.045 0.000 0.985 125 D CA 1.600 55.663 54.000 0.105 0.000 0.826 125 D CB -0.450 40.462 40.800 0.187 0.000 0.978 125 D HN 0.313 nan 8.370 nan 0.000 0.456 126 G N 0.629 109.478 108.800 0.081 0.000 2.421 126 G HA2 -0.201 3.775 3.960 0.027 0.000 0.216 126 G HA3 -0.201 3.775 3.960 0.027 0.000 0.216 126 G C 1.833 176.757 174.900 0.040 0.000 1.171 126 G CA 0.780 45.898 45.100 0.030 0.000 0.775 126 G HN 0.244 nan 8.290 nan 0.000 0.543 127 V N 0.417 120.343 119.914 0.020 0.000 2.515 127 V HA -0.146 3.991 4.120 0.027 0.000 0.250 127 V C 2.347 178.314 176.094 -0.211 0.000 1.058 127 V CA 2.167 64.407 62.300 -0.101 0.000 1.064 127 V CB -0.558 31.157 31.823 -0.179 0.000 0.675 127 V HN 0.627 nan 8.190 nan 0.000 0.461 128 H N -0.650 118.325 119.070 -0.157 0.000 2.321 128 H HA -0.259 4.313 4.556 0.027 0.000 0.300 128 H C 2.171 177.481 175.328 -0.031 0.000 1.087 128 H CA 2.394 58.387 56.048 -0.092 0.000 1.319 128 H CB -0.338 29.408 29.762 -0.026 0.000 1.379 128 H HN 0.469 nan 8.280 nan 0.000 0.501 129 Y N 0.718 120.943 120.300 -0.124 0.000 2.128 129 Y HA -0.243 4.324 4.550 0.027 0.000 0.284 129 Y C 2.149 177.979 175.900 -0.115 0.000 1.154 129 Y CA 1.977 59.969 58.100 -0.181 0.000 1.149 129 Y CB -0.475 37.745 38.460 -0.400 0.000 0.976 129 Y HN 0.250 nan 8.280 nan 0.000 0.505 130 L N -0.917 120.260 121.223 -0.077 0.000 2.046 130 L HA -0.272 4.085 4.340 0.027 0.000 0.208 130 L C 2.474 179.328 176.870 -0.025 0.000 1.077 130 L CA 1.752 56.561 54.840 -0.051 0.000 0.747 130 L CB -0.837 41.328 42.059 0.176 0.000 0.896 130 L HN 0.373 nan 8.230 nan 0.000 0.432 131 H N -0.901 118.064 119.070 -0.175 0.000 2.457 131 H HA -0.091 4.481 4.556 0.027 0.000 0.294 131 H C 2.467 177.659 175.328 -0.227 0.000 1.064 131 H CA 0.910 56.855 56.048 -0.172 0.000 1.330 131 H CB 0.273 29.956 29.762 -0.131 0.000 1.395 131 H HN 0.360 nan 8.280 nan 0.000 0.541 132 S N 1.055 116.631 115.700 -0.205 0.000 2.368 132 S HA -0.114 4.372 4.470 0.027 0.000 0.225 132 S C 1.645 176.118 174.600 -0.213 0.000 1.030 132 S CA 1.138 59.189 58.200 -0.248 0.000 0.999 132 S CB -0.087 62.921 63.200 -0.320 0.000 0.844 132 S HN 0.403 nan 8.310 nan 0.000 0.459 133 K N 0.677 120.913 120.400 -0.273 0.000 2.476 133 K HA 0.246 4.582 4.320 0.027 0.000 0.196 133 K C -0.217 176.290 176.600 -0.155 0.000 1.025 133 K CA -0.129 56.022 56.287 -0.227 0.000 1.138 133 K CB 0.085 32.399 32.500 -0.309 0.000 0.860 133 K HN 0.138 nan 8.250 nan 0.000 0.515 134 R N 0.684 121.099 120.500 -0.142 0.000 3.336 134 R HA -0.178 4.178 4.340 0.027 0.000 0.260 134 R C -0.846 175.377 176.300 -0.128 0.000 1.032 134 R CA 0.536 56.555 56.100 -0.135 0.000 0.693 134 R CB -2.091 28.146 30.300 -0.105 0.000 1.134 134 R HN 0.268 nan 8.270 nan 0.000 0.433 135 I N 0.561 121.063 120.570 -0.114 0.000 2.406 135 I HA 0.435 4.621 4.170 0.027 0.000 0.290 135 I C 0.377 176.448 176.117 -0.077 0.000 0.999 135 I CA -0.538 60.721 61.300 -0.067 0.000 1.124 135 I CB 1.931 39.918 38.000 -0.021 0.000 1.289 135 I HN 0.193 nan 8.210 nan 0.000 0.441 136 A N 4.600 127.317 122.820 -0.171 0.000 2.258 136 A HA 0.314 4.651 4.320 0.027 0.000 0.316 136 A C 0.512 177.943 177.584 -0.256 0.000 1.279 136 A CA -0.370 51.424 52.037 -0.404 0.000 0.876 136 A CB 0.168 18.563 19.000 -1.008 0.000 1.170 136 A HN 0.939 nan 8.150 nan 0.000 0.520 137 H N 2.548 121.522 119.070 -0.160 0.000 2.321 137 H HA -0.115 4.458 4.556 0.028 0.000 0.300 137 H C 0.258 175.566 175.328 -0.034 0.000 1.087 137 H CA 2.644 58.648 56.048 -0.073 0.000 1.319 137 H CB -0.107 29.590 29.762 -0.109 0.000 1.379 137 H HN 0.830 nan 8.280 nan 0.000 0.501 138 F N -1.585 118.475 119.950 0.182 0.000 2.748 138 F HA -0.256 4.287 4.527 0.026 0.000 0.370 138 F C 0.474 176.281 175.800 0.012 0.000 0.620 138 F CA 1.312 59.340 58.000 0.046 0.000 1.233 138 F CB -1.383 37.483 39.000 -0.224 0.000 1.708 138 F HN 0.364 nan 8.300 nan 0.000 0.298 139 D N 0.626 121.156 120.400 0.217 0.000 2.837 139 D HA 0.305 4.961 4.640 0.027 0.000 0.340 139 D C -0.190 175.977 176.300 -0.222 0.000 1.451 139 D CA 0.002 54.037 54.000 0.057 0.000 0.798 139 D CB 0.013 40.868 40.800 0.093 0.000 1.169 139 D HN 0.104 nan 8.370 nan 0.000 0.449 140 L N 2.082 123.135 121.223 -0.284 0.000 2.433 140 L HA 0.239 4.596 4.340 0.027 0.000 0.275 140 L C 0.557 177.224 176.870 -0.338 0.000 1.128 140 L CA 0.460 55.071 54.840 -0.382 0.000 0.875 140 L CB 0.095 42.018 42.059 -0.226 0.000 1.171 140 L HN 0.052 nan 8.230 nan 0.000 0.463 141 K N 2.470 122.604 120.400 -0.443 0.000 2.597 141 K HA 0.416 4.753 4.320 0.027 0.000 0.282 141 K C -2.796 173.578 176.600 -0.377 0.000 0.975 141 K CA -1.593 54.265 56.287 -0.715 0.000 0.867 141 K CB 1.453 33.179 32.500 -1.290 0.000 1.465 141 K HN -0.148 nan 8.250 nan 0.000 0.417 142 P HA -0.207 nan 4.420 nan 0.000 0.217 142 P C 0.208 177.504 177.300 -0.007 0.000 1.148 142 P CA 1.518 64.608 63.100 -0.017 0.000 0.834 142 P CB 0.151 31.952 31.700 0.169 0.000 0.783 143 E N -1.369 118.768 120.200 -0.104 0.000 2.274 143 E HA -0.059 4.307 4.350 0.027 0.000 0.194 143 E C 1.020 177.586 176.600 -0.058 0.000 0.996 143 E CA 0.695 57.054 56.400 -0.069 0.000 0.840 143 E CB -0.554 29.066 29.700 -0.133 0.000 0.772 143 E HN 0.261 nan 8.360 nan 0.000 0.491 144 N N 0.190 118.825 118.700 -0.110 0.000 2.251 144 N HA 0.162 4.918 4.740 0.027 0.000 0.217 144 N C -0.664 174.805 175.510 -0.068 0.000 1.124 144 N CA 0.188 53.185 53.050 -0.089 0.000 0.843 144 N CB 0.688 39.087 38.487 -0.146 0.000 1.024 144 N HN 0.138 nan 8.380 nan 0.000 0.501 145 I N 1.280 121.830 120.570 -0.034 0.000 2.437 145 I HA 0.276 4.463 4.170 0.027 0.000 0.279 145 I C -0.370 175.774 176.117 0.044 0.000 1.028 145 I CA -0.225 61.079 61.300 0.007 0.000 1.142 145 I CB 0.954 38.961 38.000 0.012 0.000 1.266 145 I HN -0.273 nan 8.210 nan 0.000 0.461 146 M N 6.025 125.653 119.600 0.048 0.000 2.300 146 M HA 0.456 4.952 4.480 0.027 0.000 0.348 146 M C -0.666 175.655 176.300 0.036 0.000 1.151 146 M CA -0.856 54.475 55.300 0.051 0.000 1.046 146 M CB 1.967 34.597 32.600 0.051 0.000 1.647 146 M HN 0.256 nan 8.290 nan 0.000 0.451 147 L N 2.791 124.031 121.223 0.029 0.000 2.312 147 L HA 0.296 4.653 4.340 0.027 0.000 0.281 147 L C 1.310 178.173 176.870 -0.012 0.000 1.070 147 L CA 0.202 55.033 54.840 -0.014 0.000 0.805 147 L CB 0.577 42.612 42.059 -0.040 0.000 1.174 147 L HN 0.706 nan 8.230 nan 0.000 0.434 148 L N 0.687 121.888 121.223 -0.037 0.000 1.988 148 L HA -0.034 4.323 4.340 0.027 0.000 0.207 148 L C 0.474 177.331 176.870 -0.021 0.000 1.071 148 L CA 1.352 56.173 54.840 -0.031 0.000 0.744 148 L CB -0.030 41.999 42.059 -0.050 0.000 0.893 148 L HN 0.643 nan 8.230 nan 0.000 0.433 149 D N -0.863 119.519 120.400 -0.031 0.000 2.593 149 D HA 0.110 4.767 4.640 0.027 0.000 0.251 149 D C 0.311 176.617 176.300 0.010 0.000 1.140 149 D CA -0.377 53.619 54.000 -0.006 0.000 0.855 149 D CB 1.748 42.538 40.800 -0.015 0.000 1.267 149 D HN 0.146 nan 8.370 nan 0.000 0.532 150 K N 2.420 122.863 120.400 0.073 0.000 2.243 150 K HA 0.072 4.408 4.320 0.027 0.000 0.201 150 K C 0.351 177.095 176.600 0.241 0.000 1.051 150 K CA 0.366 56.764 56.287 0.185 0.000 0.970 150 K CB 0.260 32.920 32.500 0.267 0.000 0.755 150 K HN 0.110 nan 8.250 nan 0.000 0.465 151 N N 2.225 121.004 118.700 0.133 0.000 2.346 151 N HA 0.049 4.805 4.740 0.027 0.000 0.225 151 N C -0.292 175.264 175.510 0.077 0.000 1.144 151 N CA 0.152 53.267 53.050 0.109 0.000 0.837 151 N CB 0.937 39.462 38.487 0.064 0.000 1.069 151 N HN 0.187 nan 8.380 nan 0.000 0.487 152 V N -2.319 117.638 119.914 0.072 0.000 2.715 152 V HA 0.478 4.614 4.120 0.027 0.000 0.310 152 V C -1.515 174.604 176.094 0.042 0.000 1.054 152 V CA -1.734 60.584 62.300 0.030 0.000 0.928 152 V CB 1.976 33.790 31.823 -0.015 0.000 1.007 152 V HN -0.200 nan 8.190 nan 0.000 0.437 153 P HA -0.148 nan 4.420 nan 0.000 0.215 153 P C 0.229 177.542 177.300 0.022 0.000 1.163 153 P CA 1.551 64.674 63.100 0.039 0.000 0.894 153 P CB -0.053 31.652 31.700 0.008 0.000 0.791 154 N N 0.041 118.697 118.700 -0.074 0.000 2.800 154 N HA 0.278 5.034 4.740 0.027 0.000 0.240 154 N C -2.743 172.558 175.510 -0.348 0.000 1.096 154 N CA -1.538 51.390 53.050 -0.203 0.000 0.877 154 N CB 0.820 39.194 38.487 -0.187 0.000 1.138 154 N HN 0.109 nan 8.380 nan 0.000 0.509 155 P HA 0.097 nan 4.420 nan 0.000 0.269 155 P C -0.610 176.386 177.300 -0.506 0.000 1.209 155 P CA -0.109 62.739 63.100 -0.419 0.000 0.776 155 P CB 0.741 32.177 31.700 -0.439 0.000 0.876 156 R N 2.824 123.146 120.500 -0.296 0.000 2.460 156 R HA 0.599 4.955 4.340 0.027 0.000 0.303 156 R C 0.198 176.403 176.300 -0.158 0.000 0.968 156 R CA -0.767 55.191 56.100 -0.236 0.000 0.889 156 R CB 1.184 31.384 30.300 -0.166 0.000 1.123 156 R HN 0.593 nan 8.270 nan 0.000 0.455 157 I N -1.785 118.715 120.570 -0.117 0.000 2.693 157 I HA 0.597 4.784 4.170 0.027 0.000 0.303 157 I C -0.758 175.359 176.117 -0.001 0.000 1.025 157 I CA -1.096 60.180 61.300 -0.040 0.000 1.086 157 I CB 2.368 40.373 38.000 0.009 0.000 1.268 157 I HN 0.289 nan 8.210 nan 0.000 0.440 158 K N 4.549 124.967 120.400 0.030 0.000 2.371 158 K HA 0.619 4.955 4.320 0.027 0.000 0.251 158 K C -1.345 175.314 176.600 0.099 0.000 0.934 158 K CA -0.697 55.631 56.287 0.069 0.000 0.798 158 K CB 2.875 35.411 32.500 0.060 0.000 1.204 158 K HN 0.543 nan 8.250 nan 0.000 0.427 159 L N 4.309 125.625 121.223 0.156 0.000 2.326 159 L HA 0.490 4.846 4.340 0.027 0.000 0.278 159 L C -0.006 177.010 176.870 0.243 0.000 1.092 159 L CA -0.573 54.367 54.840 0.167 0.000 0.810 159 L CB 0.326 42.518 42.059 0.223 0.000 1.153 159 L HN 0.580 nan 8.230 nan 0.000 0.439 160 I N -1.474 119.178 120.570 0.137 0.000 3.145 160 I HA 0.709 4.896 4.170 0.027 0.000 0.313 160 I C -0.961 175.146 176.117 -0.018 0.000 1.122 160 I CA -0.842 60.549 61.300 0.152 0.000 0.987 160 I CB 1.945 40.014 38.000 0.115 0.000 1.236 160 I HN 0.532 nan 8.210 nan 0.000 0.453 161 D N 1.696 122.128 120.400 0.053 0.000 4.847 161 D HA -0.203 4.454 4.640 0.027 0.000 0.237 161 D C -1.156 174.956 176.300 -0.313 0.000 1.164 161 D CA 0.820 54.812 54.000 -0.014 0.000 1.196 161 D CB -0.575 40.225 40.800 0.000 0.000 0.717 161 D HN 0.596 nan 8.370 nan 0.000 0.348 162 F N 1.092 120.972 119.950 -0.117 0.000 2.764 162 F HA 0.392 4.936 4.527 0.029 0.000 0.310 162 F C 2.129 177.857 175.800 -0.120 0.000 1.124 162 F CA 0.005 57.868 58.000 -0.228 0.000 1.252 162 F CB 0.872 39.739 39.000 -0.221 0.000 1.010 162 F HN 0.396 nan 8.300 nan 0.000 0.518 163 G N 0.323 109.161 108.800 0.063 0.000 2.586 163 G HA2 -0.164 3.812 3.960 0.027 0.000 0.215 163 G HA3 -0.164 3.812 3.960 0.027 0.000 0.215 163 G C 1.413 176.347 174.900 0.056 0.000 1.128 163 G CA 0.881 46.022 45.100 0.069 0.000 0.774 163 G HN 0.524 nan 8.290 nan 0.000 0.543 164 I N -0.979 119.598 120.570 0.011 0.000 4.403 164 I HA 0.518 4.704 4.170 0.027 0.000 0.331 164 I C 1.192 177.337 176.117 0.047 0.000 1.327 164 I CA -0.269 61.009 61.300 -0.037 0.000 1.175 164 I CB 0.426 38.316 38.000 -0.183 0.000 1.165 164 I HN 0.056 nan 8.210 nan 0.000 0.413 165 A N 1.160 124.019 122.820 0.066 0.000 2.477 165 A HA 0.323 4.660 4.320 0.027 0.000 0.246 165 A C -1.036 176.637 177.584 0.149 0.000 1.078 165 A CA 0.538 52.682 52.037 0.179 0.000 0.770 165 A CB -0.230 18.846 19.000 0.126 0.000 1.011 165 A HN 0.615 nan 8.150 nan 0.000 0.494 166 H N 0.416 119.607 119.070 0.202 0.000 2.731 166 H HA 0.436 5.008 4.556 0.027 0.000 0.368 166 H C -0.294 175.009 175.328 -0.042 0.000 1.168 166 H CA -0.651 55.423 56.048 0.044 0.000 1.181 166 H CB 1.320 31.002 29.762 -0.134 0.000 1.743 166 H HN 0.613 nan 8.280 nan 0.000 0.547 167 K N 2.144 122.555 120.400 0.019 0.000 2.312 167 K HA 0.159 4.496 4.320 0.027 0.000 0.287 167 K C -0.254 176.300 176.600 -0.076 0.000 1.062 167 K CA -0.411 55.853 56.287 -0.039 0.000 0.934 167 K CB 0.535 33.007 32.500 -0.047 0.000 1.027 167 K HN 0.457 nan 8.250 nan 0.000 0.478 168 I N 3.848 124.363 120.570 -0.092 0.000 2.293 168 I HA 0.048 4.234 4.170 0.027 0.000 0.280 168 I C 0.164 176.243 176.117 -0.064 0.000 1.075 168 I CA 0.033 61.278 61.300 -0.092 0.000 1.702 168 I CB -0.829 37.128 38.000 -0.071 0.000 1.477 168 I HN 0.434 nan 8.210 nan 0.000 0.733 169 E N 3.475 123.641 120.200 -0.055 0.000 1.998 169 E HA 0.591 4.958 4.350 0.027 0.000 0.257 169 E C -0.494 176.094 176.600 -0.019 0.000 1.038 169 E CA -0.172 56.205 56.400 -0.037 0.000 0.869 169 E CB 0.476 30.155 29.700 -0.035 0.000 1.135 169 E HN 0.519 nan 8.360 nan 0.000 0.430 170 A N 2.090 124.902 122.820 -0.013 0.000 2.456 170 A HA 0.606 4.942 4.320 0.027 0.000 0.288 170 A C 0.351 177.939 177.584 0.006 0.000 1.042 170 A CA -0.390 51.650 52.037 0.005 0.000 0.738 170 A CB 1.424 20.436 19.000 0.021 0.000 1.266 170 A HN 0.416 nan 8.150 nan 0.000 0.407 171 G N 1.431 110.235 108.800 0.007 0.000 3.959 171 G HA2 0.348 4.325 3.960 0.027 0.000 0.298 171 G HA3 0.348 4.325 3.960 0.027 0.000 0.298 171 G C 0.046 174.953 174.900 0.012 0.000 1.211 171 G CA -0.061 45.043 45.100 0.007 0.000 1.001 171 G HN 0.728 nan 8.290 nan 0.000 0.561 172 N N -0.615 118.098 118.700 0.022 0.000 2.906 172 N HA 0.517 5.274 4.740 0.027 0.000 0.327 172 N C -1.043 174.490 175.510 0.039 0.000 1.344 172 N CA -0.717 52.352 53.050 0.032 0.000 0.823 172 N CB 1.777 40.292 38.487 0.046 0.000 1.351 172 N HN 0.049 nan 8.380 nan 0.000 0.604 173 E N 0.257 120.485 120.200 0.046 0.000 2.210 173 E HA 0.379 4.745 4.350 0.027 0.000 0.266 173 E C -1.981 174.681 176.600 0.104 0.000 0.883 173 E CA -0.508 55.912 56.400 0.033 0.000 0.761 173 E CB 0.928 30.611 29.700 -0.028 0.000 1.156 173 E HN 0.352 nan 8.360 nan 0.000 0.412 174 F N 4.269 124.169 119.950 -0.083 0.000 2.553 174 F HA 0.528 5.071 4.527 0.027 0.000 0.335 174 F C -1.354 174.335 175.800 -0.184 0.000 1.148 174 F CA -0.487 57.448 58.000 -0.108 0.000 0.963 174 F CB 0.909 39.876 39.000 -0.056 0.000 1.217 174 F HN 0.390 nan 8.300 nan 0.000 0.441 175 K N 5.466 125.370 120.400 -0.828 0.000 2.422 175 K HA 0.641 4.977 4.320 0.027 0.000 0.251 175 K C -1.388 174.706 176.600 -0.842 0.000 0.933 175 K CA -1.105 54.680 56.287 -0.837 0.000 0.798 175 K CB 2.611 34.623 32.500 -0.814 0.000 1.238 175 K HN 0.752 nan 8.250 nan 0.000 0.428 176 N N 0.790 119.024 118.700 -0.776 0.000 3.836 176 N HA 0.160 4.916 4.740 0.027 0.000 0.229 176 N C -1.672 173.358 175.510 -0.801 0.000 1.375 176 N CA -0.754 51.939 53.050 -0.594 0.000 0.838 176 N CB 0.380 38.446 38.487 -0.702 0.000 1.447 176 N HN 0.445 nan 8.380 nan 0.000 0.458 177 I N 1.071 121.285 120.570 -0.593 0.000 2.330 177 I HA 0.597 4.784 4.170 0.027 0.000 0.289 177 I C -0.612 175.350 176.117 -0.259 0.000 1.001 177 I CA -0.618 60.438 61.300 -0.407 0.000 1.193 177 I CB 0.291 38.143 38.000 -0.246 0.000 1.345 177 I HN 0.552 nan 8.210 nan 0.000 0.461 178 F N 2.972 122.879 119.950 -0.070 0.000 2.741 178 F HA 0.886 5.429 4.527 0.027 0.000 0.313 178 F C 0.179 175.998 175.800 0.032 0.000 1.153 178 F CA -0.967 57.029 58.000 -0.007 0.000 0.931 178 F CB 1.503 40.513 39.000 0.017 0.000 1.335 178 F HN 0.710 nan 8.300 nan 0.000 0.460 179 G N 0.660 109.636 108.800 0.294 0.000 2.631 179 G HA2 0.140 4.117 3.960 0.027 0.000 0.504 179 G HA3 0.140 4.117 3.960 0.027 0.000 0.504 179 G C -1.287 173.710 174.900 0.161 0.000 1.306 179 G CA -0.618 44.593 45.100 0.185 0.000 0.897 179 G HN 0.910 nan 8.290 nan 0.000 0.520 180 T N 2.830 117.489 114.554 0.175 0.000 2.771 180 T HA 0.520 4.886 4.350 0.027 0.000 0.291 180 T C -1.021 173.817 174.700 0.229 0.000 0.954 180 T CA -0.422 61.797 62.100 0.198 0.000 1.045 180 T CB 1.736 70.759 68.868 0.259 0.000 0.917 180 T HN 0.362 nan 8.240 nan 0.000 0.484 181 P HA -0.203 nan 4.420 nan 0.000 0.220 181 P C 1.410 178.751 177.300 0.068 0.000 1.155 181 P CA 1.283 64.431 63.100 0.081 0.000 0.880 181 P CB 0.216 31.943 31.700 0.046 0.000 0.790 182 E N -2.087 118.141 120.200 0.048 0.000 2.130 182 E HA -0.180 4.186 4.350 0.027 0.000 0.196 182 E C 1.377 177.810 176.600 -0.279 0.000 0.998 182 E CA 1.147 57.438 56.400 -0.182 0.000 0.806 182 E CB -0.408 29.023 29.700 -0.449 0.000 0.738 182 E HN 0.377 nan 8.360 nan 0.000 0.459 183 F N -0.172 119.869 119.950 0.152 0.000 2.720 183 F HA 0.082 4.626 4.527 0.028 0.000 0.301 183 F C 0.827 176.795 175.800 0.279 0.000 1.103 183 F CA -0.452 57.677 58.000 0.214 0.000 1.291 183 F CB 0.315 39.402 39.000 0.145 0.000 1.086 183 F HN -0.210 nan 8.300 nan 0.000 0.592 184 V N 0.040 120.127 119.914 0.289 0.000 2.715 184 V HA 0.665 4.801 4.120 0.027 0.000 0.299 184 V C 0.462 176.413 176.094 -0.238 0.000 1.054 184 V CA -1.520 60.853 62.300 0.123 0.000 1.077 184 V CB 0.239 32.106 31.823 0.073 0.000 0.972 184 V HN 0.124 nan 8.190 nan 0.000 0.484 185 A N 4.714 127.244 122.820 -0.483 0.000 2.332 185 A HA 0.624 4.960 4.320 0.027 0.000 0.258 185 A C -1.077 175.988 177.584 -0.865 0.000 1.087 185 A CA -1.321 49.944 52.037 -1.287 0.000 0.802 185 A CB 0.036 18.627 19.000 -0.682 0.000 1.042 185 A HN 0.770 nan 8.150 nan 0.000 0.489 186 P HA -0.198 nan 4.420 nan 0.000 0.218 186 P C 1.244 178.344 177.300 -0.333 0.000 1.148 186 P CA 1.629 64.384 63.100 -0.575 0.000 0.822 186 P CB 0.096 31.484 31.700 -0.520 0.000 0.784 187 E N 0.069 120.096 120.200 -0.288 0.000 2.204 187 E HA -0.140 4.226 4.350 0.027 0.000 0.194 187 E C 1.887 178.387 176.600 -0.166 0.000 0.989 187 E CA 1.162 57.452 56.400 -0.182 0.000 0.824 187 E CB -1.163 28.460 29.700 -0.128 0.000 0.756 187 E HN 0.297 nan 8.360 nan 0.000 0.477 188 I N 1.172 121.640 120.570 -0.170 0.000 2.406 188 I HA -0.180 4.006 4.170 0.027 0.000 0.249 188 I C 2.489 178.528 176.117 -0.130 0.000 1.122 188 I CA 0.511 61.724 61.300 -0.145 0.000 1.431 188 I CB -0.013 37.944 38.000 -0.072 0.000 1.087 188 I HN -0.079 nan 8.210 nan 0.000 0.424 189 V N 0.924 120.742 119.914 -0.160 0.000 2.358 189 V HA -0.240 3.896 4.120 0.027 0.000 0.246 189 V C 1.609 177.645 176.094 -0.097 0.000 1.047 189 V CA 2.106 64.326 62.300 -0.135 0.000 1.035 189 V CB -0.879 30.839 31.823 -0.175 0.000 0.658 189 V HN 0.454 nan 8.190 nan 0.000 0.452 190 N N -1.152 117.487 118.700 -0.101 0.000 2.467 190 N HA 0.000 4.757 4.740 0.027 0.000 0.184 190 N C 0.120 175.638 175.510 0.013 0.000 1.106 190 N CA 0.089 53.104 53.050 -0.059 0.000 0.892 190 N CB 0.023 38.459 38.487 -0.085 0.000 0.969 190 N HN 0.463 nan 8.380 nan 0.000 0.454 191 Y N 0.943 121.135 120.300 -0.181 0.000 3.018 191 Y HA -0.304 4.262 4.550 0.027 0.000 0.181 191 Y C -0.851 174.941 175.900 -0.181 0.000 1.542 191 Y CA 0.016 57.992 58.100 -0.206 0.000 0.975 191 Y CB -1.760 36.588 38.460 -0.187 0.000 1.379 191 Y HN 0.179 nan 8.280 nan 0.000 0.423 192 E N 2.291 122.324 120.200 -0.278 0.000 2.339 192 E HA 0.532 4.898 4.350 0.027 0.000 0.262 192 E C -2.524 173.906 176.600 -0.283 0.000 0.934 192 E CA -2.446 53.786 56.400 -0.279 0.000 0.802 192 E CB 1.309 30.909 29.700 -0.166 0.000 1.275 192 E HN 0.042 nan 8.360 nan 0.000 0.427 193 P HA -0.048 nan 4.420 nan 0.000 0.264 193 P C -0.969 176.291 177.300 -0.066 0.000 1.183 193 P CA 0.739 63.748 63.100 -0.151 0.000 0.763 193 P CB 0.327 31.973 31.700 -0.090 0.000 0.807 194 L N 2.090 123.321 121.223 0.014 0.000 2.330 194 L HA 0.854 5.210 4.340 0.027 0.000 0.271 194 L C 1.053 178.098 176.870 0.290 0.000 1.013 194 L CA -0.365 54.588 54.840 0.188 0.000 0.816 194 L CB 1.985 44.202 42.059 0.264 0.000 1.287 194 L HN 0.490 nan 8.230 nan 0.000 0.435 195 G N 0.203 109.173 108.800 0.285 0.000 2.947 195 G HA2 0.396 4.372 3.960 0.027 0.000 0.293 195 G HA3 0.396 4.372 3.960 0.027 0.000 0.293 195 G C 0.189 175.115 174.900 0.044 0.000 1.243 195 G CA -0.702 44.493 45.100 0.158 0.000 0.802 195 G HN 0.455 nan 8.290 nan 0.000 0.560 196 L N 0.164 121.311 121.223 -0.127 0.000 2.465 196 L HA 0.072 4.428 4.340 0.027 0.000 0.224 196 L C 2.428 179.240 176.870 -0.097 0.000 1.145 196 L CA 0.844 55.470 54.840 -0.357 0.000 0.834 196 L CB -0.284 41.386 42.059 -0.649 0.000 0.944 196 L HN 0.497 nan 8.230 nan 0.000 0.451 197 E N 0.991 121.208 120.200 0.028 0.000 2.150 197 E HA -0.158 4.208 4.350 0.027 0.000 0.193 197 E C 2.369 179.071 176.600 0.171 0.000 0.985 197 E CA 1.145 57.611 56.400 0.111 0.000 0.814 197 E CB -0.245 29.514 29.700 0.098 0.000 0.752 197 E HN 0.449 nan 8.360 nan 0.000 0.466 198 A N 1.467 124.397 122.820 0.183 0.000 1.940 198 A HA -0.256 4.081 4.320 0.027 0.000 0.219 198 A C 1.644 179.393 177.584 0.275 0.000 1.176 198 A CA 1.857 54.047 52.037 0.255 0.000 0.631 198 A CB -0.478 18.773 19.000 0.419 0.000 0.814 198 A HN 0.104 nan 8.150 nan 0.000 0.446 199 D N -0.573 119.938 120.400 0.185 0.000 2.178 199 D HA -0.127 4.529 4.640 0.027 0.000 0.201 199 D C 1.901 178.322 176.300 0.201 0.000 0.980 199 D CA 1.147 55.259 54.000 0.186 0.000 0.842 199 D CB -0.237 40.688 40.800 0.208 0.000 0.948 199 D HN 0.298 nan 8.370 nan 0.000 0.472 200 M N -0.683 119.047 119.600 0.216 0.000 2.229 200 M HA -0.102 4.395 4.480 0.027 0.000 0.264 200 M C 2.078 178.477 176.300 0.164 0.000 1.063 200 M CA 0.599 55.992 55.300 0.156 0.000 1.114 200 M CB -1.176 31.507 32.600 0.138 0.000 1.387 200 M HN 0.309 nan 8.290 nan 0.000 0.420 201 W N 1.333 122.666 121.300 0.054 0.000 2.355 201 W HA -0.147 4.529 4.660 0.027 0.000 0.309 201 W C 1.961 178.526 176.519 0.077 0.000 1.206 201 W CA 1.712 59.081 57.345 0.041 0.000 1.284 201 W CB -0.519 28.957 29.460 0.027 0.000 1.145 201 W HN 0.200 nan 8.180 nan 0.000 0.502 202 S N 1.386 117.311 115.700 0.376 0.000 2.370 202 S HA -0.220 4.267 4.470 0.027 0.000 0.226 202 S C 1.850 176.557 174.600 0.178 0.000 1.033 202 S CA 1.919 60.307 58.200 0.313 0.000 1.011 202 S CB -0.571 62.795 63.200 0.277 0.000 0.852 202 S HN 0.267 nan 8.310 nan 0.000 0.457 203 I N 1.382 122.029 120.570 0.128 0.000 2.226 203 I HA -0.152 4.035 4.170 0.027 0.000 0.245 203 I C 2.684 178.871 176.117 0.116 0.000 1.100 203 I CA 1.109 62.486 61.300 0.129 0.000 1.374 203 I CB -0.859 37.218 38.000 0.129 0.000 1.057 203 I HN 0.370 nan 8.210 nan 0.000 0.413 204 G N 0.520 109.310 108.800 -0.015 0.000 2.469 204 G HA2 -0.211 3.765 3.960 0.027 0.000 0.219 204 G HA3 -0.211 3.765 3.960 0.027 0.000 0.219 204 G C 1.684 176.536 174.900 -0.080 0.000 1.150 204 G CA 1.133 46.168 45.100 -0.109 0.000 0.763 204 G HN 0.273 nan 8.290 nan 0.000 0.561 205 V N 0.909 120.754 119.914 -0.115 0.000 2.379 205 V HA -0.083 4.053 4.120 0.027 0.000 0.245 205 V C 2.766 178.959 176.094 0.165 0.000 1.044 205 V CA 1.360 63.637 62.300 -0.039 0.000 1.036 205 V CB -0.352 31.471 31.823 -0.001 0.000 0.664 205 V HN 0.383 nan 8.190 nan 0.000 0.453 206 I N 0.268 120.986 120.570 0.246 0.000 2.163 206 I HA -0.260 3.927 4.170 0.027 0.000 0.243 206 I C 2.578 178.835 176.117 0.234 0.000 1.085 206 I CA 1.991 63.451 61.300 0.267 0.000 1.347 206 I CB -0.697 37.425 38.000 0.204 0.000 1.044 206 I HN 0.317 nan 8.210 nan 0.000 0.408 207 T N -0.197 114.512 114.554 0.258 0.000 2.720 207 T HA -0.272 4.094 4.350 0.027 0.000 0.268 207 T C 1.790 176.661 174.700 0.284 0.000 1.037 207 T CA 1.578 63.864 62.100 0.310 0.000 1.144 207 T CB -0.539 68.593 68.868 0.440 0.000 0.864 207 T HN 0.307 nan 8.240 nan 0.000 0.444 208 Y N 1.446 121.831 120.300 0.141 0.000 2.128 208 Y HA -0.145 4.417 4.550 0.021 0.000 0.284 208 Y C 2.061 178.019 175.900 0.097 0.000 1.154 208 Y CA 1.020 59.214 58.100 0.158 0.000 1.149 208 Y CB -0.462 37.994 38.460 -0.008 0.000 0.976 208 Y HN 0.183 nan 8.280 nan 0.000 0.505 209 I N -0.632 120.116 120.570 0.296 0.000 2.315 209 I HA -0.323 3.863 4.170 0.027 0.000 0.248 209 I C 2.225 178.374 176.117 0.053 0.000 1.117 209 I CA 0.956 62.355 61.300 0.165 0.000 1.404 209 I CB -0.370 37.750 38.000 0.201 0.000 1.071 209 I HN 0.238 nan 8.210 nan 0.000 0.419 210 L N 0.030 121.298 121.223 0.074 0.000 2.046 210 L HA -0.210 4.146 4.340 0.027 0.000 0.208 210 L C 2.453 179.307 176.870 -0.025 0.000 1.077 210 L CA 1.473 56.319 54.840 0.011 0.000 0.747 210 L CB -0.576 41.515 42.059 0.053 0.000 0.896 210 L HN 0.293 nan 8.230 nan 0.000 0.432 211 L N -0.733 120.478 121.223 -0.020 0.000 2.049 211 L HA -0.100 4.256 4.340 0.027 0.000 0.203 211 L C 2.844 179.526 176.870 -0.312 0.000 1.074 211 L CA 1.464 56.239 54.840 -0.108 0.000 0.749 211 L CB -0.586 41.438 42.059 -0.060 0.000 0.907 211 L HN 0.325 nan 8.230 nan 0.000 0.439 212 S N -0.921 114.496 115.700 -0.471 0.000 2.425 212 S HA 0.107 4.593 4.470 0.027 0.000 0.225 212 S C 1.720 175.924 174.600 -0.660 0.000 1.024 212 S CA 0.740 58.495 58.200 -0.743 0.000 0.951 212 S CB 0.503 63.165 63.200 -0.898 0.000 0.796 212 S HN 0.555 nan 8.310 nan 0.000 0.498 213 G N 1.294 109.883 108.800 -0.351 0.000 2.299 213 G HA2 -0.128 3.849 3.960 0.027 0.000 0.237 213 G HA3 -0.128 3.849 3.960 0.027 0.000 0.237 213 G C 0.313 175.105 174.900 -0.179 0.000 1.027 213 G CA 0.079 45.031 45.100 -0.247 0.000 0.619 213 G HN 1.355 nan 8.290 nan 0.000 0.513 214 A N 0.042 122.701 122.820 -0.268 0.000 2.286 214 A HA 0.793 5.129 4.320 0.027 0.000 0.286 214 A C 0.591 178.228 177.584 0.089 0.000 1.097 214 A CA 0.960 52.957 52.037 -0.067 0.000 0.821 214 A CB 1.160 20.132 19.000 -0.047 0.000 1.076 214 A HN 1.427 nan 8.150 nan 0.000 0.490 215 S N 1.312 117.022 115.700 0.017 0.000 2.452 215 S HA 0.441 4.928 4.470 0.027 0.000 0.284 215 S C -1.313 173.114 174.600 -0.288 0.000 1.171 215 S CA -1.570 56.565 58.200 -0.109 0.000 1.064 215 S CB 0.634 63.749 63.200 -0.143 0.000 0.967 215 S HN 0.514 nan 8.310 nan 0.000 0.484 216 P HA -0.044 nan 4.420 nan 0.000 0.219 216 P C 0.378 177.111 177.300 -0.945 0.000 1.146 216 P CA 1.270 63.590 63.100 -1.301 0.000 0.808 216 P CB 0.002 30.384 31.700 -2.197 0.000 0.779 217 F N -1.940 117.832 119.950 -0.297 0.000 2.728 217 F HA 0.267 4.812 4.527 0.030 0.000 0.314 217 F C 1.161 176.904 175.800 -0.095 0.000 1.094 217 F CA -0.719 57.192 58.000 -0.149 0.000 1.217 217 F CB -0.372 38.570 39.000 -0.097 0.000 1.056 217 F HN -0.222 nan 8.300 nan 0.000 0.577 218 L N 0.993 122.228 121.223 0.019 0.000 2.453 218 L HA 0.538 4.895 4.340 0.027 0.000 0.272 218 L C 0.530 177.417 176.870 0.029 0.000 1.182 218 L CA 0.412 55.263 54.840 0.017 0.000 0.858 218 L CB 0.238 42.291 42.059 -0.010 0.000 1.120 218 L HN 0.148 nan 8.230 nan 0.000 0.474 219 G N 2.895 111.716 108.800 0.036 0.000 3.175 219 G HA2 0.315 4.292 3.960 0.027 0.000 0.255 219 G HA3 0.315 4.292 3.960 0.027 0.000 0.255 219 G C 0.016 174.933 174.900 0.029 0.000 1.352 219 G CA -0.306 44.814 45.100 0.034 0.000 1.037 219 G HN 0.564 nan 8.290 nan 0.000 0.556 220 E N -0.509 119.707 120.200 0.027 0.000 2.358 220 E HA 0.060 4.426 4.350 0.027 0.000 0.195 220 E C 1.215 177.827 176.600 0.020 0.000 1.010 220 E CA 0.882 57.296 56.400 0.024 0.000 0.856 220 E CB 0.181 29.894 29.700 0.022 0.000 0.795 220 E HN 0.544 nan 8.360 nan 0.000 0.504 221 T N -3.451 111.115 114.554 0.019 0.000 2.887 221 T HA 0.419 4.785 4.350 0.027 0.000 0.292 221 T C 0.815 175.524 174.700 0.015 0.000 1.087 221 T CA -0.844 61.265 62.100 0.015 0.000 1.009 221 T CB 2.509 71.384 68.868 0.011 0.000 1.203 221 T HN -0.276 nan 8.240 nan 0.000 0.518 222 K N -0.042 120.364 120.400 0.011 0.000 2.025 222 K HA -0.140 4.197 4.320 0.027 0.000 0.207 222 K C 2.422 179.025 176.600 0.005 0.000 1.049 222 K CA 1.518 57.810 56.287 0.008 0.000 0.933 222 K CB -0.232 32.270 32.500 0.004 0.000 0.714 222 K HN 0.758 nan 8.250 nan 0.000 0.438 223 Q N 0.891 120.692 119.800 0.002 0.000 2.082 223 Q HA -0.305 4.051 4.340 0.027 0.000 0.211 223 Q C 1.965 177.969 176.000 0.006 0.000 1.002 223 Q CA 2.208 58.011 55.803 -0.001 0.000 0.868 223 Q CB -0.098 28.640 28.738 -0.000 0.000 0.931 223 Q HN 0.384 nan 8.270 nan 0.000 0.414 224 E N -1.090 119.118 120.200 0.014 0.000 2.072 224 E HA -0.139 4.228 4.350 0.027 0.000 0.191 224 E C 1.886 178.509 176.600 0.038 0.000 0.985 224 E CA 1.526 57.941 56.400 0.025 0.000 0.801 224 E CB 0.063 29.779 29.700 0.027 0.000 0.750 224 E HN 0.437 nan 8.360 nan 0.000 0.452 225 T N 1.596 116.171 114.554 0.036 0.000 2.665 225 T HA -0.193 4.173 4.350 0.027 0.000 0.268 225 T C 1.859 176.580 174.700 0.035 0.000 1.035 225 T CA 1.374 63.503 62.100 0.049 0.000 1.151 225 T CB -0.205 68.682 68.868 0.032 0.000 0.862 225 T HN 0.165 nan 8.240 nan 0.000 0.438 226 L N 0.370 121.595 121.223 0.003 0.000 2.109 226 L HA -0.063 4.294 4.340 0.027 0.000 0.207 226 L C 2.951 179.803 176.870 -0.030 0.000 1.086 226 L CA 1.012 55.833 54.840 -0.032 0.000 0.760 226 L CB -1.078 40.958 42.059 -0.037 0.000 0.910 226 L HN 0.251 nan 8.230 nan 0.000 0.437 227 T N -0.090 114.464 114.554 -0.001 0.000 2.635 227 T HA -0.173 4.193 4.350 0.027 0.000 0.267 227 T C 1.738 176.463 174.700 0.041 0.000 1.040 227 T CA 1.633 63.740 62.100 0.012 0.000 1.156 227 T CB -0.272 68.609 68.868 0.021 0.000 0.863 227 T HN 0.319 nan 8.240 nan 0.000 0.430 228 N N 0.911 119.664 118.700 0.089 0.000 2.223 228 N HA 0.000 4.757 4.740 0.027 0.000 0.185 228 N C 1.886 177.526 175.510 0.217 0.000 1.016 228 N CA 0.932 54.103 53.050 0.201 0.000 0.863 228 N CB -0.332 38.327 38.487 0.287 0.000 0.983 228 N HN 0.415 nan 8.380 nan 0.000 0.429 229 I N -0.018 120.543 120.570 -0.015 0.000 2.193 229 I HA -0.180 4.006 4.170 0.027 0.000 0.240 229 I C 2.463 178.442 176.117 -0.230 0.000 1.084 229 I CA 0.748 61.853 61.300 -0.326 0.000 1.365 229 I CB -0.290 37.475 38.000 -0.391 0.000 1.064 229 I HN 0.036 nan 8.210 nan 0.000 0.410 230 S N 0.424 116.029 115.700 -0.158 0.000 2.382 230 S HA -0.164 4.323 4.470 0.027 0.000 0.228 230 S C 2.106 176.685 174.600 -0.035 0.000 1.027 230 S CA 1.504 59.629 58.200 -0.125 0.000 0.991 230 S CB -0.195 62.950 63.200 -0.091 0.000 0.823 230 S HN 0.474 nan 8.310 nan 0.000 0.469 231 A N 0.135 122.970 122.820 0.026 0.000 2.067 231 A HA 0.295 4.632 4.320 0.027 0.000 0.217 231 A C 1.162 178.838 177.584 0.154 0.000 1.156 231 A CA 0.919 53.002 52.037 0.076 0.000 0.683 231 A CB -0.374 18.674 19.000 0.080 0.000 0.808 231 A HN 0.988 nan 8.150 nan 0.000 0.455 232 V N -0.045 120.017 119.914 0.248 0.000 5.925 232 V HA -0.195 3.942 4.120 0.027 0.000 0.321 232 V C -0.005 176.376 176.094 0.479 0.000 0.499 232 V CA 0.829 63.422 62.300 0.489 0.000 0.667 232 V CB -2.662 29.413 31.823 0.420 0.000 0.336 232 V HN 0.824 nan 8.190 nan 0.000 1.132 233 N N 2.360 121.314 118.700 0.423 0.000 2.521 233 N HA 0.525 5.282 4.740 0.027 0.000 0.236 233 N C -0.751 174.868 175.510 0.181 0.000 1.067 233 N CA -0.244 52.943 53.050 0.228 0.000 0.939 233 N CB 0.424 38.999 38.487 0.147 0.000 1.201 233 N HN 0.765 nan 8.380 nan 0.000 0.511 234 Y N 0.139 120.345 120.300 -0.156 0.000 2.581 234 Y HA 0.676 5.240 4.550 0.024 0.000 0.337 234 Y C -1.804 173.909 175.900 -0.313 0.000 1.108 234 Y CA -1.341 56.526 58.100 -0.389 0.000 1.033 234 Y CB 1.197 39.145 38.460 -0.853 0.000 1.318 234 Y HN 0.171 nan 8.280 nan 0.000 0.459 235 D N 1.194 121.322 120.400 -0.452 0.000 2.661 235 D HA 0.375 5.032 4.640 0.027 0.000 0.228 235 D C -1.666 174.426 176.300 -0.346 0.000 1.183 235 D CA -0.790 52.906 54.000 -0.506 0.000 0.844 235 D CB 1.523 42.183 40.800 -0.233 0.000 1.555 235 D HN 0.446 nan 8.370 nan 0.000 0.453 236 F N 1.770 121.549 119.950 -0.285 0.000 2.613 236 F HA 0.153 4.696 4.527 0.027 0.000 0.341 236 F C 0.580 176.354 175.800 -0.043 0.000 1.288 236 F CA -0.230 57.475 58.000 -0.492 0.000 1.103 236 F CB -0.168 38.453 39.000 -0.632 0.000 1.423 236 F HN -0.005 nan 8.300 nan 0.000 0.651 237 D N 3.570 124.174 120.400 0.339 0.000 2.349 237 D HA -0.031 4.625 4.640 0.027 0.000 0.266 237 D C 1.440 177.914 176.300 0.291 0.000 1.293 237 D CA 0.199 54.363 54.000 0.273 0.000 0.926 237 D CB 0.546 41.485 40.800 0.232 0.000 1.090 237 D HN 0.438 nan 8.370 nan 0.000 0.502 238 E N 2.316 122.614 120.200 0.162 0.000 2.197 238 E HA -0.311 4.056 4.350 0.027 0.000 0.205 238 E C 1.546 178.160 176.600 0.023 0.000 1.029 238 E CA 0.983 57.449 56.400 0.110 0.000 0.828 238 E CB 0.084 29.812 29.700 0.046 0.000 0.737 238 E HN 0.690 nan 8.360 nan 0.000 0.464 239 E N -0.389 119.754 120.200 -0.095 0.000 2.132 239 E HA -0.266 4.101 4.350 0.027 0.000 0.218 239 E C 1.889 178.308 176.600 -0.301 0.000 1.058 239 E CA 2.105 58.329 56.400 -0.293 0.000 0.882 239 E CB -0.216 29.139 29.700 -0.575 0.000 0.774 239 E HN 0.478 nan 8.360 nan 0.000 0.467 240 Y N -2.270 118.006 120.300 -0.042 0.000 2.343 240 Y HA 0.071 4.627 4.550 0.009 0.000 0.294 240 Y C 1.597 177.273 175.900 -0.373 0.000 1.122 240 Y CA -0.088 57.845 58.100 -0.278 0.000 1.173 240 Y CB 0.190 38.339 38.460 -0.518 0.000 1.077 240 Y HN -0.020 nan 8.280 nan 0.000 0.542 241 F N 0.219 120.243 119.950 0.123 0.000 2.664 241 F HA 0.075 4.618 4.527 0.027 0.000 0.301 241 F C 1.997 177.803 175.800 0.011 0.000 1.126 241 F CA -0.100 57.935 58.000 0.058 0.000 1.373 241 F CB -0.355 38.709 39.000 0.106 0.000 1.042 241 F HN 0.009 nan 8.300 nan 0.000 0.535 242 S N -0.231 115.536 115.700 0.112 0.000 2.370 242 S HA -0.272 4.214 4.470 0.027 0.000 0.226 242 S C 1.463 176.087 174.600 0.040 0.000 1.033 242 S CA 1.597 59.833 58.200 0.059 0.000 1.011 242 S CB -0.513 62.700 63.200 0.020 0.000 0.852 242 S HN 0.619 nan 8.310 nan 0.000 0.457 243 N N 0.825 119.543 118.700 0.029 0.000 2.275 243 N HA 0.173 4.929 4.740 0.027 0.000 0.236 243 N C -1.079 174.446 175.510 0.024 0.000 1.154 243 N CA -0.155 52.907 53.050 0.019 0.000 0.866 243 N CB 0.410 38.903 38.487 0.010 0.000 1.093 243 N HN 0.231 nan 8.380 nan 0.000 0.515 244 T N 0.461 115.040 114.554 0.041 0.000 2.856 244 T HA 0.140 4.506 4.350 0.027 0.000 0.292 244 T C 0.459 175.152 174.700 -0.012 0.000 0.980 244 T CA -0.568 61.556 62.100 0.040 0.000 1.091 244 T CB 1.410 70.359 68.868 0.135 0.000 0.936 244 T HN 0.218 nan 8.240 nan 0.000 0.503 245 S N 2.746 118.433 115.700 -0.022 0.000 2.584 245 S HA 0.115 4.601 4.470 0.027 0.000 0.270 245 S C 1.170 175.689 174.600 -0.133 0.000 1.346 245 S CA -0.670 57.504 58.200 -0.043 0.000 1.018 245 S CB 0.742 63.955 63.200 0.020 0.000 0.899 245 S HN 0.638 nan 8.310 nan 0.000 0.542 246 E N 0.869 121.005 120.200 -0.106 0.000 2.150 246 E HA -0.060 4.306 4.350 0.027 0.000 0.193 246 E C 1.854 178.374 176.600 -0.133 0.000 0.985 246 E CA 0.753 57.069 56.400 -0.141 0.000 0.814 246 E CB -0.388 29.263 29.700 -0.082 0.000 0.752 246 E HN 0.680 nan 8.360 nan 0.000 0.466 247 L N 0.482 121.658 121.223 -0.078 0.000 2.017 247 L HA -0.167 4.189 4.340 0.027 0.000 0.208 247 L C 2.598 179.314 176.870 -0.256 0.000 1.073 247 L CA 1.207 56.047 54.840 0.000 0.000 0.745 247 L CB -0.544 41.600 42.059 0.141 0.000 0.894 247 L HN 0.065 nan 8.230 nan 0.000 0.432 248 A N 0.128 122.508 122.820 -0.734 0.000 1.883 248 A HA -0.258 4.078 4.320 0.027 0.000 0.217 248 A C 2.302 179.481 177.584 -0.675 0.000 1.186 248 A CA 1.956 53.146 52.037 -1.412 0.000 0.624 248 A CB -0.431 17.936 19.000 -1.055 0.000 0.822 248 A HN 0.326 nan 8.150 nan 0.000 0.444 249 K N -0.742 119.366 120.400 -0.486 0.000 2.032 249 K HA -0.218 4.118 4.320 0.027 0.000 0.209 249 K C 1.926 178.367 176.600 -0.264 0.000 1.048 249 K CA 1.745 57.669 56.287 -0.605 0.000 0.927 249 K CB -0.307 31.647 32.500 -0.910 0.000 0.712 249 K HN 0.558 nan 8.250 nan 0.000 0.441 250 D N 0.151 120.460 120.400 -0.152 0.000 2.104 250 D HA -0.193 4.464 4.640 0.027 0.000 0.194 250 D C 1.688 178.009 176.300 0.035 0.000 0.994 250 D CA 0.988 55.000 54.000 0.019 0.000 0.830 250 D CB -0.107 40.772 40.800 0.130 0.000 0.959 250 D HN 0.144 nan 8.370 nan 0.000 0.452 251 F N 0.753 120.563 119.950 -0.234 0.000 2.063 251 F HA -0.209 4.334 4.527 0.026 0.000 0.298 251 F C 2.058 177.755 175.800 -0.172 0.000 1.109 251 F CA 1.650 59.393 58.000 -0.429 0.000 1.212 251 F CB -0.246 38.484 39.000 -0.451 0.000 0.973 251 F HN 0.022 nan 8.300 nan 0.000 0.480 252 I N -0.203 120.385 120.570 0.031 0.000 2.315 252 I HA -0.261 3.926 4.170 0.027 0.000 0.248 252 I C 2.552 178.696 176.117 0.045 0.000 1.117 252 I CA 1.366 62.698 61.300 0.054 0.000 1.404 252 I CB -0.489 37.672 38.000 0.269 0.000 1.071 252 I HN 0.081 nan 8.210 nan 0.000 0.419 253 R N 0.674 121.279 120.500 0.174 0.000 2.189 253 R HA -0.063 4.293 4.340 0.027 0.000 0.218 253 R C 2.292 178.646 176.300 0.089 0.000 1.074 253 R CA 0.806 57.042 56.100 0.228 0.000 0.991 253 R CB -0.015 30.446 30.300 0.269 0.000 0.883 253 R HN 0.179 nan 8.270 nan 0.000 0.457 254 R N -0.216 120.277 120.500 -0.011 0.000 2.310 254 R HA 0.094 4.451 4.340 0.027 0.000 0.202 254 R C 1.215 177.460 176.300 -0.091 0.000 0.933 254 R CA 0.324 56.403 56.100 -0.035 0.000 1.054 254 R CB 0.307 30.581 30.300 -0.043 0.000 0.985 254 R HN 0.247 nan 8.270 nan 0.000 0.489 255 L N -0.309 120.820 121.223 -0.157 0.000 2.537 255 L HA 0.185 4.542 4.340 0.027 0.000 0.224 255 L C 0.376 177.177 176.870 -0.115 0.000 1.065 255 L CA 0.111 54.854 54.840 -0.161 0.000 0.860 255 L CB 0.486 42.369 42.059 -0.294 0.000 1.086 255 L HN 0.072 nan 8.230 nan 0.000 0.482 256 L N 1.702 122.819 121.223 -0.176 0.000 2.598 256 L HA 0.270 4.626 4.340 0.027 0.000 0.241 256 L C -0.887 176.073 176.870 0.150 0.000 1.244 256 L CA -0.291 54.368 54.840 -0.301 0.000 1.198 256 L CB 0.488 42.167 42.059 -0.633 0.000 1.448 256 L HN -0.119 nan 8.230 nan 0.000 0.406 257 V N 1.068 121.159 119.914 0.295 0.000 2.378 257 V HA 0.165 4.302 4.120 0.027 0.000 0.288 257 V C 1.171 177.446 176.094 0.301 0.000 1.016 257 V CA -0.746 61.715 62.300 0.269 0.000 0.840 257 V CB 1.828 33.750 31.823 0.165 0.000 0.994 257 V HN 0.504 nan 8.190 nan 0.000 0.431 258 K N 2.151 122.697 120.400 0.244 0.000 2.015 258 K HA -0.194 4.143 4.320 0.027 0.000 0.216 258 K C 0.891 177.521 176.600 0.049 0.000 1.052 258 K CA 1.753 58.104 56.287 0.107 0.000 0.937 258 K CB 0.036 32.576 32.500 0.067 0.000 0.719 258 K HN 0.796 nan 8.250 nan 0.000 0.446 259 D N 0.420 120.858 120.400 0.063 0.000 2.363 259 D HA 0.009 4.665 4.640 0.027 0.000 0.263 259 D C -1.938 174.396 176.300 0.058 0.000 1.258 259 D CA -1.724 52.301 54.000 0.041 0.000 0.907 259 D CB 1.367 42.192 40.800 0.042 0.000 1.107 259 D HN 0.028 nan 8.370 nan 0.000 0.495 260 P HA -0.130 nan 4.420 nan 0.000 0.219 260 P C 1.100 178.437 177.300 0.062 0.000 1.146 260 P CA 0.973 64.109 63.100 0.060 0.000 0.808 260 P CB 0.361 32.085 31.700 0.039 0.000 0.779 261 K N -0.334 120.094 120.400 0.047 0.000 2.076 261 K HA 0.012 4.348 4.320 0.027 0.000 0.204 261 K C 1.999 178.631 176.600 0.052 0.000 1.051 261 K CA 1.109 57.423 56.287 0.045 0.000 0.949 261 K CB -0.499 32.021 32.500 0.033 0.000 0.726 261 K HN 0.102 nan 8.250 nan 0.000 0.443 262 R N 0.834 121.368 120.500 0.056 0.000 2.280 262 R HA 0.026 4.382 4.340 0.027 0.000 0.207 262 R C 1.107 177.450 176.300 0.071 0.000 1.043 262 R CA 0.157 56.293 56.100 0.061 0.000 1.006 262 R CB -0.135 30.202 30.300 0.061 0.000 0.885 262 R HN 0.076 nan 8.270 nan 0.000 0.467 263 R N 0.629 121.178 120.500 0.082 0.000 2.643 263 R HA 0.073 4.429 4.340 0.027 0.000 0.270 263 R C 0.270 176.611 176.300 0.068 0.000 1.061 263 R CA -0.091 56.062 56.100 0.088 0.000 1.107 263 R CB 0.481 30.856 30.300 0.125 0.000 0.999 263 R HN 0.030 nan 8.270 nan 0.000 0.460 267 A N 0.583 123.536 122.820 0.221 0.000 2.014 267 A HA -0.099 4.237 4.320 0.027 0.000 0.218 267 A C 1.862 179.537 177.584 0.152 0.000 1.163 267 A CA 1.764 53.925 52.037 0.208 0.000 0.652 267 A CB -0.490 18.639 19.000 0.216 0.000 0.808 267 A HN 0.623 nan 8.150 nan 0.000 0.449 268 Q N 0.270 120.159 119.800 0.149 0.000 2.172 268 Q HA -0.110 4.247 4.340 0.027 0.000 0.200 268 Q C 2.315 178.442 176.000 0.211 0.000 0.964 268 Q CA 1.563 57.460 55.803 0.156 0.000 0.855 268 Q CB -0.352 28.466 28.738 0.133 0.000 0.918 268 Q HN 0.817 nan 8.270 nan 0.000 0.444 269 S N 1.061 116.883 115.700 0.203 0.000 2.383 269 S HA -0.067 4.419 4.470 0.027 0.000 0.227 269 S C 1.958 176.778 174.600 0.366 0.000 1.026 269 S CA 0.633 59.022 58.200 0.314 0.000 0.981 269 S CB -0.406 62.941 63.200 0.246 0.000 0.818 269 S HN 0.273 nan 8.310 nan 0.000 0.472 270 L N 0.806 122.157 121.223 0.214 0.000 2.313 270 L HA 0.144 4.500 4.340 0.027 0.000 0.214 270 L C 2.167 179.112 176.870 0.124 0.000 1.119 270 L CA 0.793 55.711 54.840 0.129 0.000 0.809 270 L CB -0.264 41.808 42.059 0.021 0.000 0.933 270 L HN 0.262 nan 8.230 nan 0.000 0.449 271 E N -1.518 118.778 120.200 0.160 0.000 2.479 271 E HA 0.036 4.403 4.350 0.027 0.000 0.193 271 E C 0.343 177.050 176.600 0.178 0.000 1.049 271 E CA 0.064 56.543 56.400 0.133 0.000 0.870 271 E CB -0.043 29.722 29.700 0.108 0.000 0.944 271 E HN 0.375 nan 8.360 nan 0.000 0.492 272 H N 0.395 119.573 119.070 0.179 0.000 2.707 272 H HA 0.098 4.671 4.556 0.028 0.000 0.359 272 H C 0.923 176.356 175.328 0.175 0.000 1.113 272 H CA 0.265 56.452 56.048 0.232 0.000 1.422 272 H CB 1.210 31.235 29.762 0.439 0.000 1.443 272 H HN -0.085 nan 8.280 nan 0.000 0.591 273 S N 3.418 119.049 115.700 -0.116 0.000 2.400 273 S HA -0.184 4.302 4.470 0.027 0.000 0.232 273 S C 1.690 176.387 174.600 0.161 0.000 1.025 273 S CA 1.002 59.203 58.200 0.002 0.000 0.993 273 S CB -0.219 62.944 63.200 -0.061 0.000 0.808 273 S HN 0.758 nan 8.310 nan 0.000 0.478 274 W N 1.702 123.089 121.300 0.146 0.000 2.402 274 W HA 0.070 4.746 4.660 0.026 0.000 0.286 274 W C 1.372 177.870 176.519 -0.035 0.000 1.221 274 W CA 0.635 58.034 57.345 0.089 0.000 1.257 274 W CB -0.045 29.499 29.460 0.141 0.000 1.120 274 W HN 0.158 nan 8.180 nan 0.000 0.551 275 I N -0.189 120.369 120.570 -0.019 0.000 3.339 275 I HA 0.036 4.223 4.170 0.027 0.000 0.285 275 I C 0.863 176.918 176.117 -0.103 0.000 1.201 275 I CA 0.358 61.533 61.300 -0.208 0.000 1.434 275 I CB -1.349 36.587 38.000 -0.107 0.000 1.152 275 I HN -0.269 nan 8.210 nan 0.000 0.443 276 K N 2.342 122.739 120.400 -0.004 0.000 2.350 276 K HA 0.388 4.724 4.320 0.027 0.000 0.279 276 K C 0.357 176.936 176.600 -0.035 0.000 1.027 276 K CA -0.020 56.262 56.287 -0.008 0.000 0.969 276 K CB 1.114 33.629 32.500 0.025 0.000 0.954 276 K HN 0.162 nan 8.250 nan 0.000 0.474 277 A N 0.000 122.796 122.820 -0.039 0.000 2.254 277 A HA 0.000 4.336 4.320 0.027 0.000 0.244 277 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 277 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486