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 2c37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.786 118.484 115.700 -0.002 0.000 2.456 2 S HA 0.961 5.429 4.470 -0.003 0.000 0.316 2 S C -0.989 173.609 174.600 -0.003 0.000 1.089 2 S CA -0.071 58.127 58.200 -0.003 0.000 1.101 2 S CB 0.759 63.957 63.200 -0.003 0.000 0.995 2 S HN 0.812 nan 8.310 nan 0.000 0.468 3 S N 3.092 118.789 115.700 -0.004 0.000 2.568 3 S HA 0.554 5.022 4.470 -0.003 0.000 0.293 3 S C -0.480 174.116 174.600 -0.006 0.000 1.089 3 S CA -0.939 57.258 58.200 -0.005 0.000 0.945 3 S CB 1.040 64.237 63.200 -0.005 0.000 1.077 3 S HN 0.651 nan 8.310 nan 0.000 0.485 4 T N 4.125 118.675 114.554 -0.006 0.000 2.831 4 T HA 0.198 4.546 4.350 -0.003 0.000 0.291 4 T C -2.134 172.560 174.700 -0.010 0.000 0.981 4 T CA -0.404 61.692 62.100 -0.008 0.000 1.174 4 T CB -0.770 68.093 68.868 -0.007 0.000 0.929 4 T HN 0.522 nan 8.240 nan 0.000 0.532 5 P HA 0.107 nan 4.420 nan 0.000 0.266 5 P C 0.697 177.986 177.300 -0.019 0.000 1.215 5 P CA -0.188 62.901 63.100 -0.018 0.000 0.763 5 P CB 0.759 32.445 31.700 -0.025 0.000 0.806 6 S N 2.435 118.125 115.700 -0.017 0.000 2.496 6 S HA -0.127 4.341 4.470 -0.003 0.000 0.224 6 S C 1.259 175.847 174.600 -0.020 0.000 0.996 6 S CA 0.514 58.705 58.200 -0.016 0.000 0.927 6 S CB -0.828 62.365 63.200 -0.013 0.000 0.774 6 S HN 0.514 nan 8.310 nan 0.000 0.524 7 N N 1.353 120.038 118.700 -0.025 0.000 2.457 7 N HA 0.084 4.822 4.740 -0.003 0.000 0.180 7 N C 0.835 176.324 175.510 -0.036 0.000 1.050 7 N CA 0.720 53.751 53.050 -0.030 0.000 0.906 7 N CB -1.264 37.202 38.487 -0.036 0.000 0.968 7 N HN 0.610 nan 8.380 nan 0.000 0.445 8 Q N 1.149 120.927 119.800 -0.036 0.000 2.618 8 Q HA -0.084 4.254 4.340 -0.003 0.000 0.344 8 Q C -0.217 175.762 176.000 -0.035 0.000 1.073 8 Q CA 0.384 56.164 55.803 -0.039 0.000 1.105 8 Q CB -0.731 27.990 28.738 -0.029 0.000 1.028 8 Q HN 0.449 nan 8.270 nan 0.000 0.397 9 N N 1.240 119.915 118.700 -0.042 0.000 2.402 9 N HA 0.335 5.073 4.740 -0.003 0.000 0.259 9 N C -0.408 175.088 175.510 -0.024 0.000 1.167 9 N CA 0.626 53.656 53.050 -0.034 0.000 0.949 9 N CB 0.235 38.698 38.487 -0.040 0.000 1.212 9 N HN 0.887 nan 8.380 nan 0.000 0.493 10 I N 4.002 124.561 120.570 -0.020 0.000 2.379 10 I HA 0.299 4.467 4.170 -0.003 0.000 0.290 10 I C 0.523 176.631 176.117 -0.015 0.000 1.063 10 I CA -0.536 60.755 61.300 -0.015 0.000 1.351 10 I CB -0.024 37.968 38.000 -0.013 0.000 1.410 10 I HN 0.587 nan 8.210 nan 0.000 0.505 11 I N 8.119 128.680 120.570 -0.014 0.000 2.330 11 I HA 0.618 4.785 4.170 -0.003 0.000 0.289 11 I C -2.022 174.085 176.117 -0.017 0.000 1.001 11 I CA -2.041 59.249 61.300 -0.016 0.000 1.193 11 I CB 1.579 39.570 38.000 -0.016 0.000 1.345 11 I HN 0.592 nan 8.210 nan 0.000 0.461 12 P HA 0.097 nan 4.420 nan 0.000 0.266 12 P C 0.838 178.125 177.300 -0.021 0.000 1.193 12 P CA -0.005 63.085 63.100 -0.017 0.000 0.770 12 P CB 0.590 32.280 31.700 -0.017 0.000 0.836 13 I N 1.213 121.772 120.570 -0.018 0.000 2.208 13 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 13 I C 1.754 177.856 176.117 -0.026 0.000 1.097 13 I CA 1.446 62.735 61.300 -0.019 0.000 1.363 13 I CB -0.719 37.273 38.000 -0.014 0.000 1.051 13 I HN 0.297 nan 8.210 nan 0.000 0.413 14 I N 0.940 121.496 120.570 -0.024 0.000 2.208 14 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 14 I C 2.547 178.642 176.117 -0.036 0.000 1.097 14 I CA 1.710 62.994 61.300 -0.026 0.000 1.363 14 I CB -0.698 37.289 38.000 -0.021 0.000 1.051 14 I HN 0.143 nan 8.210 nan 0.000 0.413 15 K N 1.085 121.463 120.400 -0.037 0.000 2.097 15 K HA -0.190 4.128 4.320 -0.003 0.000 0.205 15 K C 2.267 178.825 176.600 -0.070 0.000 1.050 15 K CA 1.159 57.417 56.287 -0.048 0.000 0.938 15 K CB -0.026 32.451 32.500 -0.038 0.000 0.718 15 K HN 0.181 nan 8.250 nan 0.000 0.442 16 K N 1.014 121.375 120.400 -0.064 0.000 2.026 16 K HA -0.198 4.119 4.320 -0.003 0.000 0.208 16 K C 1.659 178.192 176.600 -0.112 0.000 1.048 16 K CA 1.892 58.128 56.287 -0.085 0.000 0.929 16 K CB 0.011 32.479 32.500 -0.053 0.000 0.713 16 K HN 0.222 nan 8.250 nan 0.000 0.439 17 E N 0.056 120.209 120.200 -0.077 0.000 2.110 17 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 17 E C 2.105 178.645 176.600 -0.099 0.000 0.988 17 E CA 1.074 57.431 56.400 -0.072 0.000 0.804 17 E CB 0.002 29.677 29.700 -0.041 0.000 0.745 17 E HN 0.204 nan 8.360 nan 0.000 0.458 18 S N 0.556 116.197 115.700 -0.098 0.000 2.359 18 S HA -0.174 4.293 4.470 -0.003 0.000 0.223 18 S C 1.958 176.457 174.600 -0.168 0.000 1.039 18 S CA 1.070 59.208 58.200 -0.103 0.000 1.042 18 S CB -0.149 63.002 63.200 -0.081 0.000 0.915 18 S HN 0.199 nan 8.310 nan 0.000 0.439 19 I N 0.626 121.050 120.570 -0.242 0.000 2.286 19 I HA -0.108 4.060 4.170 -0.003 0.000 0.245 19 I C 2.135 177.814 176.117 -0.730 0.000 1.104 19 I CA 0.654 61.693 61.300 -0.435 0.000 1.397 19 I CB -0.400 37.336 38.000 -0.440 0.000 1.072 19 I HN 0.136 nan 8.210 nan 0.000 0.417 20 V N 0.315 119.908 119.914 -0.535 0.000 2.287 20 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 20 V C 2.544 178.486 176.094 -0.253 0.000 1.053 20 V CA 2.233 64.282 62.300 -0.418 0.000 1.027 20 V CB -0.711 31.046 31.823 -0.110 0.000 0.646 20 V HN 0.388 nan 8.190 nan 0.000 0.447 21 S N -0.031 115.574 115.700 -0.159 0.000 2.402 21 S HA -0.180 4.288 4.470 -0.003 0.000 0.233 21 S C 1.839 176.392 174.600 -0.078 0.000 1.030 21 S CA 1.604 59.756 58.200 -0.081 0.000 1.003 21 S CB -0.374 62.789 63.200 -0.061 0.000 0.813 21 S HN 0.481 nan 8.310 nan 0.000 0.477 22 L N -0.355 120.798 121.223 -0.116 0.000 2.095 22 L HA 0.007 4.345 4.340 -0.003 0.000 0.204 22 L C 2.099 179.006 176.870 0.061 0.000 1.080 22 L CA 0.816 55.640 54.840 -0.026 0.000 0.759 22 L CB -0.461 41.591 42.059 -0.012 0.000 0.914 22 L HN 0.241 nan 8.230 nan 0.000 0.439 23 F N 0.628 120.394 119.950 -0.306 0.000 2.161 23 F HA -0.224 4.301 4.527 -0.003 0.000 0.300 23 F C 2.605 178.005 175.800 -0.666 0.000 1.089 23 F CA 1.133 58.798 58.000 -0.559 0.000 1.282 23 F CB -0.843 37.614 39.000 -0.905 0.000 1.010 23 F HN 0.237 nan 8.300 nan 0.000 0.485 24 E N 0.321 120.352 120.200 -0.281 0.000 2.204 24 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 24 E C 1.410 178.019 176.600 0.015 0.000 0.990 24 E CA 0.871 57.250 56.400 -0.036 0.000 0.821 24 E CB 0.132 29.881 29.700 0.082 0.000 0.750 24 E HN 0.187 nan 8.360 nan 0.000 0.477 25 K N -0.745 119.648 120.400 -0.011 0.000 2.374 25 K HA 0.103 4.421 4.320 -0.003 0.000 0.196 25 K C 0.777 177.373 176.600 -0.006 0.000 1.023 25 K CA 0.669 56.959 56.287 0.004 0.000 1.103 25 K CB 0.917 33.420 32.500 0.005 0.000 0.848 25 K HN 0.219 nan 8.250 nan 0.000 0.528 26 G N 2.301 111.080 108.800 -0.034 0.000 2.225 26 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.264 26 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.264 26 G C -0.133 174.737 174.900 -0.050 0.000 1.060 26 G CA 0.459 45.525 45.100 -0.056 0.000 0.833 26 G HN 0.398 nan 8.290 nan 0.000 0.498 27 I N -1.634 118.927 120.570 -0.016 0.000 3.004 27 I HA 0.745 4.912 4.170 -0.003 0.000 0.305 27 I C -0.245 175.932 176.117 0.099 0.000 1.312 27 I CA -1.513 59.794 61.300 0.011 0.000 0.992 27 I CB 1.402 39.411 38.000 0.014 0.000 1.282 27 I HN 0.170 nan 8.210 nan 0.000 0.449 28 R N 3.357 123.909 120.500 0.087 0.000 2.923 28 R HA 0.447 4.785 4.340 -0.003 0.000 0.252 28 R C 0.247 176.603 176.300 0.093 0.000 1.130 28 R CA -0.759 55.444 56.100 0.173 0.000 1.043 28 R CB 0.982 31.366 30.300 0.139 0.000 1.205 28 R HN 0.602 nan 8.270 nan 0.000 0.495 29 Q N 0.951 120.802 119.800 0.085 0.000 2.077 29 Q HA -0.226 4.112 4.340 -0.003 0.000 0.206 29 Q C 1.125 177.143 176.000 0.031 0.000 0.989 29 Q CA 2.252 58.078 55.803 0.038 0.000 0.853 29 Q CB -0.145 28.609 28.738 0.027 0.000 0.907 29 Q HN 0.624 nan 8.270 nan 0.000 0.418 30 D N -1.373 119.049 120.400 0.036 0.000 2.363 30 D HA -0.003 4.635 4.640 -0.003 0.000 0.220 30 D C 1.093 177.406 176.300 0.021 0.000 0.994 30 D CA 0.982 54.997 54.000 0.026 0.000 0.890 30 D CB -0.033 40.783 40.800 0.026 0.000 0.906 30 D HN 0.395 nan 8.370 nan 0.000 0.530 31 G N 0.707 109.521 108.800 0.023 0.000 2.176 31 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.232 31 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.232 31 G C 0.319 175.224 174.900 0.008 0.000 0.986 31 G CA 0.052 45.161 45.100 0.016 0.000 0.643 31 G HN 0.727 nan 8.290 nan 0.000 0.522 32 R N 0.280 120.783 120.500 0.005 0.000 2.546 32 R HA 0.727 5.065 4.340 -0.003 0.000 0.266 32 R C 0.266 176.548 176.300 -0.031 0.000 1.086 32 R CA -0.608 55.486 56.100 -0.009 0.000 1.160 32 R CB 1.066 31.360 30.300 -0.009 0.000 1.138 32 R HN 0.169 nan 8.270 nan 0.000 0.567 33 K N 0.455 120.829 120.400 -0.042 0.000 2.120 33 K HA 0.138 4.456 4.320 -0.003 0.000 0.245 33 K C 1.294 177.822 176.600 -0.119 0.000 1.024 33 K CA -0.480 55.766 56.287 -0.068 0.000 0.906 33 K CB 0.560 33.031 32.500 -0.048 0.000 1.051 33 K HN 0.479 nan 8.250 nan 0.000 0.491 34 L N 0.723 121.849 121.223 -0.162 0.000 2.265 34 L HA -0.135 4.203 4.340 -0.003 0.000 0.215 34 L C 1.918 178.689 176.870 -0.165 0.000 1.117 34 L CA 1.325 56.023 54.840 -0.238 0.000 0.782 34 L CB -0.697 41.211 42.059 -0.253 0.000 0.914 34 L HN 0.822 nan 8.230 nan 0.000 0.441 35 T N -5.868 108.623 114.554 -0.105 0.000 3.092 35 T HA 0.144 4.492 4.350 -0.003 0.000 0.258 35 T C 0.399 175.070 174.700 -0.049 0.000 1.031 35 T CA -0.548 61.508 62.100 -0.072 0.000 0.925 35 T CB 0.007 68.849 68.868 -0.042 0.000 1.036 35 T HN -0.053 nan 8.240 nan 0.000 0.544 36 D N 1.202 121.567 120.400 -0.058 0.000 2.304 36 D HA 0.346 4.984 4.640 -0.003 0.000 0.247 36 D C -0.635 175.641 176.300 -0.040 0.000 1.089 36 D CA -0.344 53.651 54.000 -0.010 0.000 0.910 36 D CB 0.710 41.506 40.800 -0.007 0.000 1.199 36 D HN 0.255 nan 8.370 nan 0.000 0.426 37 Y N 0.716 121.011 120.300 -0.008 0.000 2.316 37 Y HA 0.217 4.765 4.550 -0.003 0.000 0.324 37 Y C 1.452 177.352 175.900 0.001 0.000 1.267 37 Y CA -0.194 57.906 58.100 -0.001 0.000 1.311 37 Y CB 0.882 39.344 38.460 0.003 0.000 1.267 37 Y HN 0.076 nan 8.280 nan 0.000 0.516 38 R N 2.097 122.710 120.500 0.188 0.000 2.707 38 R HA 0.204 4.542 4.340 -0.003 0.000 0.270 38 R C -2.397 173.982 176.300 0.132 0.000 1.083 38 R CA -1.546 54.627 56.100 0.121 0.000 1.182 38 R CB -0.232 30.119 30.300 0.086 0.000 1.084 38 R HN 0.381 nan 8.270 nan 0.000 0.528 39 P HA -0.038 nan 4.420 nan 0.000 0.265 39 P C -1.210 176.120 177.300 0.051 0.000 1.193 39 P CA 0.042 63.179 63.100 0.062 0.000 0.765 39 P CB 0.451 32.178 31.700 0.044 0.000 0.823 40 L N 2.981 124.230 121.223 0.045 0.000 2.325 40 L HA 0.504 4.842 4.340 -0.003 0.000 0.281 40 L C -0.499 176.357 176.870 -0.023 0.000 1.004 40 L CA 0.070 54.906 54.840 -0.008 0.000 0.823 40 L CB 1.463 43.499 42.059 -0.039 0.000 1.236 40 L HN 0.159 nan 8.230 nan 0.000 0.415 41 S N 5.681 121.323 115.700 -0.097 0.000 2.472 41 S HA 0.750 5.218 4.470 -0.003 0.000 0.303 41 S C -0.589 173.836 174.600 -0.292 0.000 1.099 41 S CA -0.431 57.703 58.200 -0.111 0.000 1.077 41 S CB 1.017 64.189 63.200 -0.047 0.000 1.031 41 S HN 0.517 nan 8.310 nan 0.000 0.487 42 I N 2.558 122.891 120.570 -0.395 0.000 2.478 42 I HA 0.308 4.476 4.170 -0.003 0.000 0.287 42 I C -0.619 175.465 176.117 -0.056 0.000 1.042 42 I CA -0.467 60.658 61.300 -0.291 0.000 1.067 42 I CB 2.308 40.039 38.000 -0.449 0.000 1.233 42 I HN 0.412 nan 8.210 nan 0.000 0.431 43 T N 6.917 121.449 114.554 -0.037 0.000 2.772 43 T HA 0.539 4.887 4.350 -0.003 0.000 0.288 43 T C -0.028 174.713 174.700 0.068 0.000 0.994 43 T CA -0.444 61.678 62.100 0.037 0.000 0.951 43 T CB 0.862 69.754 68.868 0.040 0.000 0.933 43 T HN 0.264 nan 8.240 nan 0.000 0.447 44 L N 2.462 123.735 121.223 0.083 0.000 2.399 44 L HA 0.361 4.699 4.340 -0.003 0.000 0.266 44 L C 0.931 177.863 176.870 0.103 0.000 1.114 44 L CA -0.391 54.500 54.840 0.085 0.000 0.804 44 L CB 0.335 42.436 42.059 0.070 0.000 1.146 44 L HN 0.714 nan 8.230 nan 0.000 0.451 45 D N -0.060 120.396 120.400 0.094 0.000 2.772 45 D HA -0.305 4.332 4.640 -0.003 0.000 0.233 45 D C 0.606 176.958 176.300 0.086 0.000 1.143 45 D CA 0.756 54.801 54.000 0.075 0.000 0.700 45 D CB -0.798 40.030 40.800 0.046 0.000 1.076 45 D HN 0.567 nan 8.370 nan 0.000 0.430 46 Y N 0.152 120.458 120.300 0.010 0.000 2.200 46 Y HA 0.186 4.733 4.550 -0.004 0.000 0.290 46 Y C 1.307 177.206 175.900 -0.001 0.000 1.137 46 Y CA 1.588 59.691 58.100 0.005 0.000 1.163 46 Y CB 0.105 38.567 38.460 0.003 0.000 0.988 46 Y HN 0.239 nan 8.280 nan 0.000 0.518 47 A N 1.320 124.153 122.820 0.022 0.000 2.366 47 A HA 0.286 4.604 4.320 -0.003 0.000 0.322 47 A C 0.969 178.528 177.584 -0.041 0.000 1.397 47 A CA -0.678 51.331 52.037 -0.047 0.000 0.984 47 A CB 0.218 19.235 19.000 0.029 0.000 1.149 47 A HN 0.252 nan 8.150 nan 0.000 0.540 48 K N 1.916 122.267 120.400 -0.082 0.000 2.097 48 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 48 K C 1.043 177.635 176.600 -0.014 0.000 1.049 48 K CA 1.447 57.707 56.287 -0.046 0.000 0.933 48 K CB -0.045 32.417 32.500 -0.063 0.000 0.717 48 K HN 0.659 nan 8.250 nan 0.000 0.442 49 K N 0.653 121.039 120.400 -0.023 0.000 2.487 49 K HA 0.107 4.425 4.320 -0.003 0.000 0.192 49 K C 0.295 176.904 176.600 0.014 0.000 1.027 49 K CA -0.161 56.121 56.287 -0.008 0.000 1.054 49 K CB 0.296 32.780 32.500 -0.026 0.000 0.824 49 K HN 0.087 nan 8.250 nan 0.000 0.510 50 A N 0.658 123.492 122.820 0.024 0.000 2.302 50 A HA 0.131 4.449 4.320 -0.003 0.000 0.285 50 A C 0.145 177.774 177.584 0.074 0.000 1.105 50 A CA -0.574 51.492 52.037 0.047 0.000 0.816 50 A CB 0.507 19.534 19.000 0.044 0.000 1.067 50 A HN 0.080 nan 8.150 nan 0.000 0.489 51 D N 0.517 120.972 120.400 0.092 0.000 2.178 51 D HA 0.180 4.818 4.640 -0.003 0.000 0.202 51 D C 0.870 177.183 176.300 0.020 0.000 0.974 51 D CA 2.086 56.142 54.000 0.094 0.000 0.841 51 D CB 0.096 40.947 40.800 0.085 0.000 0.953 51 D HN 0.755 nan 8.370 nan 0.000 0.478 52 G N -1.161 107.656 108.800 0.028 0.000 2.742 52 G HA2 0.525 4.483 3.960 -0.003 0.000 0.296 52 G HA3 0.525 4.483 3.960 -0.003 0.000 0.296 52 G C -1.249 173.681 174.900 0.050 0.000 1.436 52 G CA -0.305 44.809 45.100 0.024 0.000 0.928 52 G HN 0.119 nan 8.290 nan 0.000 0.520 53 S N -0.907 114.830 115.700 0.062 0.000 2.588 53 S HA 0.943 5.411 4.470 -0.003 0.000 0.269 53 S C -0.806 173.847 174.600 0.089 0.000 1.157 53 S CA -0.212 58.037 58.200 0.082 0.000 0.824 53 S CB 1.767 65.023 63.200 0.094 0.000 1.126 53 S HN 2.460 nan 8.310 nan 0.000 0.464 54 A N 0.748 123.620 122.820 0.086 0.000 2.488 54 A HA 0.724 5.042 4.320 -0.003 0.000 0.295 54 A C -1.733 175.862 177.584 0.018 0.000 1.045 54 A CA -0.561 51.509 52.037 0.056 0.000 0.703 54 A CB 1.457 20.477 19.000 0.034 0.000 1.271 54 A HN 1.274 nan 8.150 nan 0.000 0.400 55 L N 3.120 124.317 121.223 -0.043 0.000 2.265 55 L HA 0.682 5.020 4.340 -0.003 0.000 0.289 55 L C -0.962 175.821 176.870 -0.145 0.000 1.033 55 L CA -0.255 54.484 54.840 -0.168 0.000 0.814 55 L CB 1.437 43.226 42.059 -0.451 0.000 1.203 55 L HN 0.448 nan 8.230 nan 0.000 0.423 56 V N 5.652 125.493 119.914 -0.121 0.000 2.370 56 V HA 0.449 4.567 4.120 -0.003 0.000 0.283 56 V C -0.211 175.819 176.094 -0.106 0.000 1.023 56 V CA -0.747 61.481 62.300 -0.120 0.000 0.857 56 V CB 1.518 33.285 31.823 -0.094 0.000 0.985 56 V HN 0.643 nan 8.190 nan 0.000 0.443 57 K N 5.056 125.394 120.400 -0.105 0.000 2.339 57 K HA 0.595 4.913 4.320 -0.003 0.000 0.264 57 K C -1.173 175.398 176.600 -0.049 0.000 0.986 57 K CA -0.661 55.584 56.287 -0.070 0.000 0.866 57 K CB 1.885 34.348 32.500 -0.061 0.000 1.103 57 K HN 0.412 nan 8.250 nan 0.000 0.441 58 L N 3.338 124.547 121.223 -0.025 0.000 2.353 58 L HA 0.405 4.743 4.340 -0.003 0.000 0.270 58 L C 0.481 177.367 176.870 0.026 0.000 1.003 58 L CA 0.653 55.503 54.840 0.016 0.000 0.862 58 L CB 0.721 42.803 42.059 0.039 0.000 1.221 58 L HN 0.897 nan 8.230 nan 0.000 0.430 59 G N 3.349 112.169 108.800 0.033 0.000 2.591 59 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.298 59 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.298 59 G C 0.709 175.618 174.900 0.015 0.000 1.195 59 G CA 0.714 45.831 45.100 0.028 0.000 0.989 59 G HN 1.145 nan 8.290 nan 0.000 0.551 60 T N -1.771 112.794 114.554 0.018 0.000 3.107 60 T HA 0.401 4.749 4.350 -0.003 0.000 0.249 60 T C 1.028 175.732 174.700 0.007 0.000 1.096 60 T CA 1.459 63.568 62.100 0.016 0.000 1.012 60 T CB -0.076 68.810 68.868 0.029 0.000 0.977 60 T HN 0.761 nan 8.240 nan 0.000 0.527 61 T N 3.359 117.908 114.554 -0.009 0.000 2.814 61 T HA 0.485 4.833 4.350 -0.003 0.000 0.297 61 T C -0.285 174.388 174.700 -0.045 0.000 0.956 61 T CA -0.099 61.975 62.100 -0.042 0.000 1.123 61 T CB 0.617 69.439 68.868 -0.077 0.000 0.902 61 T HN 0.299 nan 8.240 nan 0.000 0.528 62 M N 3.492 123.065 119.600 -0.047 0.000 2.321 62 M HA 0.529 5.007 4.480 -0.003 0.000 0.315 62 M C -1.255 175.018 176.300 -0.045 0.000 1.052 62 M CA -0.865 54.404 55.300 -0.052 0.000 0.936 62 M CB 2.143 34.714 32.600 -0.047 0.000 1.639 62 M HN 0.286 nan 8.290 nan 0.000 0.433 63 V N 4.299 124.184 119.914 -0.048 0.000 2.623 63 V HA 0.454 4.572 4.120 -0.003 0.000 0.304 63 V C -1.175 174.913 176.094 -0.010 0.000 1.054 63 V CA -0.802 61.489 62.300 -0.016 0.000 0.882 63 V CB 2.243 34.053 31.823 -0.022 0.000 1.002 63 V HN 0.700 nan 8.190 nan 0.000 0.424 64 L N 4.915 126.164 121.223 0.043 0.000 2.294 64 L HA 0.907 5.245 4.340 -0.003 0.000 0.283 64 L C 0.231 177.172 176.870 0.119 0.000 1.015 64 L CA -0.032 54.842 54.840 0.057 0.000 0.831 64 L CB 0.968 43.065 42.059 0.063 0.000 1.217 64 L HN 0.789 nan 8.230 nan 0.000 0.420 65 A N 3.489 126.365 122.820 0.094 0.000 2.312 65 A HA 0.908 5.225 4.320 -0.003 0.000 0.326 65 A C 0.040 177.689 177.584 0.109 0.000 1.172 65 A CA 0.091 52.197 52.037 0.114 0.000 0.821 65 A CB 0.999 20.051 19.000 0.086 0.000 1.166 65 A HN 0.921 nan 8.150 nan 0.000 0.493 66 G N 0.257 109.129 108.800 0.121 0.000 2.682 66 G HA2 0.604 4.562 3.960 -0.003 0.000 0.300 66 G HA3 0.604 4.562 3.960 -0.003 0.000 0.300 66 G C -0.497 174.471 174.900 0.113 0.000 1.391 66 G CA 0.108 45.267 45.100 0.100 0.000 0.990 66 G HN 1.159 nan 8.290 nan 0.000 0.501 67 T N -1.320 113.292 114.554 0.097 0.000 2.925 67 T HA 0.809 5.157 4.350 -0.003 0.000 0.285 67 T C -0.558 174.216 174.700 0.124 0.000 1.021 67 T CA -0.859 61.309 62.100 0.112 0.000 1.042 67 T CB 2.426 71.334 68.868 0.065 0.000 1.037 67 T HN 0.440 nan 8.240 nan 0.000 0.481 68 K N 1.054 121.565 120.400 0.185 0.000 2.535 68 K HA 0.657 4.975 4.320 -0.003 0.000 0.251 68 K C -1.907 174.872 176.600 0.298 0.000 0.942 68 K CA -0.596 55.812 56.287 0.201 0.000 0.798 68 K CB 1.533 34.127 32.500 0.155 0.000 1.267 68 K HN 0.511 nan 8.250 nan 0.000 0.434 69 L N 2.631 124.005 121.223 0.252 0.000 2.322 69 L HA 0.558 4.896 4.340 -0.003 0.000 0.281 69 L C -0.612 176.545 176.870 0.478 0.000 1.014 69 L CA -0.046 54.973 54.840 0.299 0.000 0.815 69 L CB 1.754 43.808 42.059 -0.007 0.000 1.247 69 L HN 0.645 nan 8.230 nan 0.000 0.421 70 E N 2.716 123.261 120.200 0.574 0.000 2.383 70 E HA 0.512 4.860 4.350 -0.003 0.000 0.275 70 E C -1.210 175.571 176.600 0.302 0.000 0.918 70 E CA -0.762 55.908 56.400 0.451 0.000 0.764 70 E CB 2.685 32.623 29.700 0.397 0.000 1.252 70 E HN 0.364 nan 8.360 nan 0.000 0.449 71 I N 2.197 122.791 120.570 0.040 0.000 2.371 71 I HA 0.218 4.385 4.170 -0.003 0.000 0.290 71 I C -0.345 175.717 176.117 -0.091 0.000 1.028 71 I CA 0.103 61.282 61.300 -0.201 0.000 1.345 71 I CB 0.590 38.374 38.000 -0.361 0.000 1.407 71 I HN 0.278 nan 8.210 nan 0.000 0.501 72 D N 4.766 125.097 120.400 -0.115 0.000 2.547 72 D HA 0.320 4.958 4.640 -0.003 0.000 0.231 72 D C -0.139 176.073 176.300 -0.147 0.000 1.099 72 D CA -0.519 53.419 54.000 -0.105 0.000 0.901 72 D CB 1.867 42.603 40.800 -0.107 0.000 1.478 72 D HN 0.405 nan 8.370 nan 0.000 0.471 73 K N 1.685 122.002 120.400 -0.139 0.000 2.401 73 K HA 0.333 4.651 4.320 -0.003 0.000 0.278 73 K C -2.251 174.222 176.600 -0.211 0.000 1.018 73 K CA -0.961 55.240 56.287 -0.143 0.000 0.981 73 K CB -0.702 31.732 32.500 -0.109 0.000 0.933 73 K HN 0.266 nan 8.250 nan 0.000 0.477 74 P HA 0.115 nan 4.420 nan 0.000 0.272 74 P C -0.758 176.415 177.300 -0.212 0.000 1.240 74 P CA -0.354 62.627 63.100 -0.197 0.000 0.791 74 P CB 0.149 31.805 31.700 -0.073 0.000 0.978 75 Y N -1.159 119.127 120.300 -0.024 0.000 2.497 75 Y HA 0.162 4.710 4.550 -0.003 0.000 0.334 75 Y C 2.403 178.293 175.900 -0.016 0.000 1.199 75 Y CA 0.852 58.940 58.100 -0.019 0.000 1.425 75 Y CB -0.680 37.767 38.460 -0.022 0.000 1.291 75 Y HN 0.516 nan 8.280 nan 0.000 0.562 76 E N 1.793 122.073 120.200 0.134 0.000 2.160 76 E HA -0.232 4.116 4.350 -0.003 0.000 0.195 76 E C 1.468 178.107 176.600 0.066 0.000 0.991 76 E CA 1.705 58.148 56.400 0.071 0.000 0.810 76 E CB -0.606 29.124 29.700 0.051 0.000 0.742 76 E HN 0.835 nan 8.360 nan 0.000 0.466 77 D N 0.261 120.710 120.400 0.080 0.000 2.162 77 D HA -0.098 4.540 4.640 -0.003 0.000 0.203 77 D C 1.344 177.671 176.300 0.045 0.000 0.967 77 D CA 1.651 55.677 54.000 0.043 0.000 0.840 77 D CB -0.605 40.203 40.800 0.013 0.000 0.972 77 D HN 0.438 nan 8.370 nan 0.000 0.482 78 T N -1.004 113.602 114.554 0.086 0.000 3.400 78 T HA 0.435 4.783 4.350 -0.003 0.000 0.362 78 T C -2.193 172.557 174.700 0.082 0.000 1.823 78 T CA -1.559 60.589 62.100 0.081 0.000 1.374 78 T CB 1.391 70.317 68.868 0.097 0.000 1.130 78 T HN -0.146 nan 8.240 nan 0.000 0.744 79 P HA 0.086 nan 4.420 nan 0.000 0.225 79 P C 0.457 177.767 177.300 0.016 0.000 1.156 79 P CA 0.529 63.645 63.100 0.028 0.000 0.787 79 P CB 0.198 31.908 31.700 0.018 0.000 0.802 80 N N 0.081 118.793 118.700 0.020 0.000 2.598 80 N HA 0.177 4.915 4.740 -0.003 0.000 0.309 80 N C -0.361 175.161 175.510 0.020 0.000 1.645 80 N CA 0.076 53.134 53.050 0.014 0.000 0.936 80 N CB 0.701 39.193 38.487 0.010 0.000 1.323 80 N HN 0.269 nan 8.380 nan 0.000 0.497 81 Q N -0.583 119.235 119.800 0.029 0.000 2.309 81 Q HA 0.466 4.804 4.340 -0.003 0.000 0.273 81 Q C 0.070 176.095 176.000 0.042 0.000 1.040 81 Q CA -0.804 55.022 55.803 0.037 0.000 0.834 81 Q CB 2.542 31.308 28.738 0.048 0.000 1.345 81 Q HN 0.287 nan 8.270 nan 0.000 0.414 82 G N 1.534 110.362 108.800 0.046 0.000 2.611 82 G HA2 0.231 4.189 3.960 -0.003 0.000 0.273 82 G HA3 0.231 4.189 3.960 -0.003 0.000 0.273 82 G C -0.311 174.617 174.900 0.048 0.000 1.305 82 G CA -0.278 44.854 45.100 0.054 0.000 1.010 82 G HN 0.535 nan 8.290 nan 0.000 0.509 83 N N -0.934 117.780 118.700 0.024 0.000 2.314 83 N HA 0.447 5.185 4.740 -0.003 0.000 0.304 83 N C -1.407 174.066 175.510 -0.061 0.000 1.073 83 N CA -0.541 52.514 53.050 0.008 0.000 0.822 83 N CB 2.412 40.883 38.487 -0.028 0.000 1.280 83 N HN 0.326 nan 8.380 nan 0.000 0.489 84 L N 2.082 123.266 121.223 -0.063 0.000 2.333 84 L HA 0.632 4.970 4.340 -0.003 0.000 0.280 84 L C -1.268 175.526 176.870 -0.128 0.000 1.004 84 L CA -0.396 54.390 54.840 -0.091 0.000 0.820 84 L CB 0.820 42.851 42.059 -0.046 0.000 1.247 84 L HN 0.488 nan 8.230 nan 0.000 0.416 85 I N 6.004 126.461 120.570 -0.189 0.000 2.410 85 I HA 0.429 4.597 4.170 -0.003 0.000 0.286 85 I C -0.778 175.344 176.117 0.009 0.000 1.009 85 I CA -0.744 60.465 61.300 -0.153 0.000 1.111 85 I CB 1.856 39.613 38.000 -0.405 0.000 1.262 85 I HN 0.250 nan 8.210 nan 0.000 0.443 86 V N 5.301 125.234 119.914 0.033 0.000 2.472 86 V HA 0.474 4.592 4.120 -0.003 0.000 0.290 86 V C -0.368 175.778 176.094 0.085 0.000 1.037 86 V CA -0.600 61.740 62.300 0.066 0.000 0.908 86 V CB 1.809 33.654 31.823 0.036 0.000 0.985 86 V HN 0.776 nan 8.190 nan 0.000 0.454 87 N N 2.507 121.268 118.700 0.101 0.000 2.369 87 N HA 0.641 5.379 4.740 -0.003 0.000 0.287 87 N C -1.642 173.880 175.510 0.020 0.000 1.067 87 N CA -0.332 52.765 53.050 0.078 0.000 0.888 87 N CB 2.156 40.723 38.487 0.134 0.000 1.616 87 N HN 0.395 nan 8.380 nan 0.000 0.482 88 V N 2.219 122.113 119.914 -0.033 0.000 2.604 88 V HA 0.528 4.646 4.120 -0.003 0.000 0.305 88 V C -0.625 175.359 176.094 -0.184 0.000 1.043 88 V CA -0.614 61.630 62.300 -0.095 0.000 0.888 88 V CB 1.797 33.591 31.823 -0.048 0.000 0.995 88 V HN 0.641 nan 8.190 nan 0.000 0.429 89 E N 4.346 124.340 120.200 -0.343 0.000 2.246 89 E HA 0.541 4.889 4.350 -0.003 0.000 0.266 89 E C -1.499 174.968 176.600 -0.222 0.000 0.880 89 E CA -0.659 55.518 56.400 -0.372 0.000 0.762 89 E CB 2.680 31.936 29.700 -0.740 0.000 1.180 89 E HN 0.488 nan 8.360 nan 0.000 0.416 90 L N 3.954 125.128 121.223 -0.082 0.000 2.307 90 L HA 0.383 4.721 4.340 -0.003 0.000 0.282 90 L C 0.929 177.817 176.870 0.031 0.000 1.051 90 L CA -0.284 54.568 54.840 0.020 0.000 0.804 90 L CB 0.811 42.924 42.059 0.090 0.000 1.197 90 L HN 0.526 nan 8.230 nan 0.000 0.431 91 L N 0.521 121.788 121.223 0.073 0.000 2.547 91 L HA 0.268 4.606 4.340 -0.003 0.000 0.218 91 L C -0.947 175.967 176.870 0.073 0.000 1.048 91 L CA -0.432 54.455 54.840 0.080 0.000 0.859 91 L CB -1.213 40.915 42.059 0.115 0.000 1.128 91 L HN 0.541 nan 8.230 nan 0.000 0.483 105 E N -1.538 118.665 120.200 0.005 0.000 1.686 105 E HA -0.016 4.332 4.350 -0.003 0.000 0.242 105 E C 0.411 177.017 176.600 0.009 0.000 1.064 105 E CA 0.207 56.610 56.400 0.005 0.000 1.555 105 E CB -0.806 28.896 29.700 0.003 0.000 4.074 105 E HN 0.203 nan 8.360 nan 0.000 0.884 106 N N 1.400 120.110 118.700 0.016 0.000 2.188 106 N HA -0.062 4.676 4.740 -0.003 0.000 0.184 106 N C 1.753 177.279 175.510 0.026 0.000 1.018 106 N CA 1.365 54.433 53.050 0.029 0.000 0.858 106 N CB -0.052 38.467 38.487 0.053 0.000 0.989 106 N HN 0.271 nan 8.380 nan 0.000 0.426 107 A N 1.573 124.404 122.820 0.018 0.000 1.933 107 A HA -0.057 4.260 4.320 -0.003 0.000 0.218 107 A C 2.297 179.880 177.584 -0.003 0.000 1.175 107 A CA 0.850 52.888 52.037 0.001 0.000 0.628 107 A CB -0.557 18.434 19.000 -0.015 0.000 0.814 107 A HN 0.150 nan 8.150 nan 0.000 0.444 108 I N -0.775 119.796 120.570 0.002 0.000 2.202 108 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 108 I C 2.580 178.697 176.117 0.001 0.000 1.091 108 I CA 1.607 62.909 61.300 0.003 0.000 1.368 108 I CB -0.284 37.719 38.000 0.004 0.000 1.058 108 I HN 0.512 nan 8.210 nan 0.000 0.410 109 E N 1.400 121.601 120.200 0.002 0.000 2.038 109 E HA -0.250 4.098 4.350 -0.003 0.000 0.195 109 E C 2.378 178.976 176.600 -0.003 0.000 1.000 109 E CA 1.539 57.938 56.400 -0.002 0.000 0.803 109 E CB -0.099 29.601 29.700 0.000 0.000 0.750 109 E HN 0.419 nan 8.360 nan 0.000 0.448 110 L N 0.521 121.745 121.223 0.001 0.000 1.990 110 L HA -0.250 4.088 4.340 -0.003 0.000 0.213 110 L C 2.788 179.657 176.870 -0.001 0.000 1.072 110 L CA 1.457 56.296 54.840 -0.001 0.000 0.755 110 L CB -0.625 41.433 42.059 -0.003 0.000 0.889 110 L HN 0.231 nan 8.230 nan 0.000 0.432 111 A N -0.001 122.820 122.820 0.000 0.000 1.917 111 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 111 A C 2.381 179.968 177.584 0.005 0.000 1.182 111 A CA 1.927 53.968 52.037 0.007 0.000 0.633 111 A CB -0.553 18.453 19.000 0.011 0.000 0.819 111 A HN 0.379 nan 8.150 nan 0.000 0.448 112 R N -0.987 119.512 120.500 -0.001 0.000 2.090 112 R HA -0.014 4.323 4.340 -0.003 0.000 0.228 112 R C 2.048 178.342 176.300 -0.009 0.000 1.110 112 R CA 1.244 57.340 56.100 -0.006 0.000 0.973 112 R CB -0.493 29.801 30.300 -0.010 0.000 0.869 112 R HN 0.405 nan 8.270 nan 0.000 0.440 113 V N 0.646 120.553 119.914 -0.011 0.000 2.307 113 V HA -0.202 3.916 4.120 -0.003 0.000 0.245 113 V C 2.378 178.467 176.094 -0.007 0.000 1.045 113 V CA 1.503 63.793 62.300 -0.016 0.000 1.024 113 V CB -0.269 31.541 31.823 -0.022 0.000 0.651 113 V HN 0.091 nan 8.190 nan 0.000 0.449 114 V N 0.404 120.319 119.914 0.001 0.000 2.255 114 V HA -0.318 3.800 4.120 -0.003 0.000 0.247 114 V C 2.446 178.548 176.094 0.013 0.000 1.051 114 V CA 2.439 64.746 62.300 0.012 0.000 1.018 114 V CB -0.728 31.105 31.823 0.017 0.000 0.641 114 V HN 0.689 nan 8.190 nan 0.000 0.445 115 D N 0.015 120.420 120.400 0.008 0.000 2.127 115 D HA -0.268 4.369 4.640 -0.003 0.000 0.190 115 D C 2.374 178.674 176.300 0.001 0.000 1.000 115 D CA 2.021 56.023 54.000 0.003 0.000 0.839 115 D CB -0.116 40.681 40.800 -0.004 0.000 0.955 115 D HN 0.308 nan 8.370 nan 0.000 0.446 116 R N -0.075 120.422 120.500 -0.004 0.000 2.103 116 R HA -0.160 4.178 4.340 -0.003 0.000 0.242 116 R C 2.658 178.960 176.300 0.003 0.000 1.142 116 R CA 1.976 58.072 56.100 -0.006 0.000 0.960 116 R CB -0.283 30.008 30.300 -0.015 0.000 0.858 116 R HN 0.304 nan 8.270 nan 0.000 0.439 117 S N 0.098 115.803 115.700 0.008 0.000 2.406 117 S HA -0.058 4.410 4.470 -0.003 0.000 0.228 117 S C 1.997 176.625 174.600 0.046 0.000 1.020 117 S CA 0.725 58.938 58.200 0.021 0.000 0.965 117 S CB -0.241 62.970 63.200 0.018 0.000 0.798 117 S HN 0.254 nan 8.310 nan 0.000 0.488 118 L N 0.457 121.704 121.223 0.039 0.000 2.131 118 L HA 0.153 4.491 4.340 -0.003 0.000 0.206 118 L C 3.122 180.010 176.870 0.029 0.000 1.087 118 L CA 1.108 55.974 54.840 0.044 0.000 0.767 118 L CB -0.343 41.734 42.059 0.030 0.000 0.917 118 L HN 0.312 nan 8.230 nan 0.000 0.441 119 R N 0.105 120.615 120.500 0.016 0.000 2.066 119 R HA -0.109 4.229 4.340 -0.003 0.000 0.224 119 R C 1.800 178.109 176.300 0.015 0.000 1.122 119 R CA 1.357 57.460 56.100 0.006 0.000 0.974 119 R CB 0.049 30.345 30.300 -0.006 0.000 0.871 119 R HN 0.241 nan 8.270 nan 0.000 0.435 120 D N 0.149 120.561 120.400 0.021 0.000 2.178 120 D HA -0.114 4.524 4.640 -0.003 0.000 0.202 120 D C 1.845 178.177 176.300 0.053 0.000 0.974 120 D CA 1.634 55.650 54.000 0.026 0.000 0.841 120 D CB -0.085 40.724 40.800 0.016 0.000 0.953 120 D HN 0.309 nan 8.370 nan 0.000 0.478 121 S N 0.120 115.869 115.700 0.082 0.000 2.481 121 S HA -0.070 4.397 4.470 -0.003 0.000 0.231 121 S C 1.075 175.781 174.600 0.177 0.000 0.996 121 S CA 0.271 58.567 58.200 0.161 0.000 0.942 121 S CB -0.019 63.317 63.200 0.226 0.000 0.768 121 S HN 0.096 nan 8.310 nan 0.000 0.520 122 K N -0.093 120.349 120.400 0.070 0.000 3.209 122 K HA -0.244 4.074 4.320 -0.003 0.000 0.289 122 K C 1.253 177.780 176.600 -0.123 0.000 1.191 122 K CA 0.588 56.868 56.287 -0.011 0.000 0.851 122 K CB -2.129 30.366 32.500 -0.008 0.000 1.242 122 K HN 0.603 nan 8.250 nan 0.000 0.480 123 A N 0.589 123.370 122.820 -0.064 0.000 1.903 123 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 123 A C 1.065 178.520 177.584 -0.216 0.000 1.191 123 A CA 1.472 53.398 52.037 -0.184 0.000 0.638 123 A CB -0.047 19.006 19.000 0.088 0.000 0.823 123 A HN 0.316 nan 8.150 nan 0.000 0.451 124 L N 0.307 121.457 121.223 -0.123 0.000 2.275 124 L HA 0.488 4.826 4.340 -0.003 0.000 0.288 124 L C -0.914 175.893 176.870 -0.106 0.000 1.046 124 L CA -0.661 54.101 54.840 -0.131 0.000 0.805 124 L CB 1.284 43.285 42.059 -0.096 0.000 1.193 124 L HN 0.185 nan 8.230 nan 0.000 0.426 125 D N 4.335 124.667 120.400 -0.113 0.000 2.411 125 D HA 0.172 4.810 4.640 -0.003 0.000 0.225 125 D C 1.000 177.272 176.300 -0.046 0.000 1.156 125 D CA -0.004 53.950 54.000 -0.077 0.000 0.874 125 D CB 0.694 41.444 40.800 -0.083 0.000 1.034 125 D HN 0.642 nan 8.370 nan 0.000 0.502 126 L N 2.502 123.710 121.223 -0.026 0.000 2.201 126 L HA -0.111 4.227 4.340 -0.003 0.000 0.212 126 L C 2.355 179.232 176.870 0.012 0.000 1.105 126 L CA 1.324 56.162 54.840 -0.003 0.000 0.775 126 L CB -0.543 41.518 42.059 0.004 0.000 0.913 126 L HN 0.493 nan 8.230 nan 0.000 0.440 127 T N -3.481 111.075 114.554 0.004 0.000 3.007 127 T HA -0.146 4.202 4.350 -0.003 0.000 0.270 127 T C 1.584 176.293 174.700 0.015 0.000 1.107 127 T CA 0.725 62.831 62.100 0.010 0.000 1.118 127 T CB -0.140 68.730 68.868 0.003 0.000 0.889 127 T HN 0.261 nan 8.240 nan 0.000 0.506 128 K N 0.347 120.754 120.400 0.010 0.000 2.417 128 K HA 0.358 4.676 4.320 -0.003 0.000 0.196 128 K C 1.075 177.710 176.600 0.058 0.000 1.023 128 K CA -0.043 56.255 56.287 0.019 0.000 1.122 128 K CB 0.088 32.583 32.500 -0.009 0.000 0.850 128 K HN 0.384 nan 8.250 nan 0.000 0.521 129 L N 1.010 122.282 121.223 0.082 0.000 2.628 129 L HA 0.118 4.456 4.340 -0.003 0.000 0.229 129 L C 0.092 177.073 176.870 0.185 0.000 1.137 129 L CA -0.209 54.744 54.840 0.189 0.000 0.909 129 L CB 0.590 42.750 42.059 0.169 0.000 1.137 129 L HN -0.141 nan 8.230 nan 0.000 0.470 130 V N 0.788 120.754 119.914 0.087 0.000 2.555 130 V HA 0.054 4.172 4.120 -0.003 0.000 0.286 130 V C 1.086 177.189 176.094 0.015 0.000 1.044 130 V CA 0.362 62.678 62.300 0.027 0.000 1.026 130 V CB 1.696 33.526 31.823 0.012 0.000 0.981 130 V HN 0.162 nan 8.190 nan 0.000 0.480 131 I N 2.763 123.296 120.570 -0.061 0.000 3.649 131 I HA 0.264 4.432 4.170 -0.003 0.000 0.234 131 I C 1.303 177.384 176.117 -0.060 0.000 1.053 131 I CA 0.759 62.010 61.300 -0.081 0.000 1.538 131 I CB -0.076 37.792 38.000 -0.220 0.000 1.445 131 I HN 0.668 nan 8.210 nan 0.000 0.464 132 E N 2.862 123.013 120.200 -0.081 0.000 2.092 132 E HA 0.427 4.775 4.350 -0.003 0.000 0.271 132 E C -2.588 173.982 176.600 -0.050 0.000 0.919 132 E CA -2.298 54.068 56.400 -0.056 0.000 0.760 132 E CB -0.142 29.522 29.700 -0.060 0.000 1.106 132 E HN 0.063 nan 8.360 nan 0.000 0.408 133 P HA 0.166 nan 4.420 nan 0.000 0.262 133 P C 1.296 178.580 177.300 -0.028 0.000 1.182 133 P CA 1.845 64.930 63.100 -0.025 0.000 0.761 133 P CB 1.141 32.833 31.700 -0.014 0.000 0.795 134 G N 1.473 110.256 108.800 -0.028 0.000 2.412 134 G HA2 -0.427 3.531 3.960 -0.003 0.000 0.252 134 G HA3 -0.427 3.531 3.960 -0.003 0.000 0.252 134 G C 1.286 176.161 174.900 -0.042 0.000 1.038 134 G CA 1.065 46.148 45.100 -0.028 0.000 0.628 134 G HN 0.794 nan 8.290 nan 0.000 0.531 135 K N -0.373 119.997 120.400 -0.051 0.000 2.063 135 K HA 0.688 5.006 4.320 -0.003 0.000 0.204 135 K C 1.429 177.976 176.600 -0.087 0.000 1.039 135 K CA 2.152 58.402 56.287 -0.062 0.000 0.957 135 K CB -0.306 32.160 32.500 -0.057 0.000 0.764 135 K HN 2.073 nan 8.250 nan 0.000 0.447 136 S N -0.607 115.030 115.700 -0.105 0.000 2.572 136 S HA 0.611 5.078 4.470 -0.003 0.000 0.274 136 S C -0.533 173.960 174.600 -0.178 0.000 1.150 136 S CA -0.150 57.958 58.200 -0.153 0.000 0.944 136 S CB 0.971 64.063 63.200 -0.181 0.000 1.071 136 S HN 1.100 nan 8.310 nan 0.000 0.479 137 V N -1.174 118.623 119.914 -0.194 0.000 3.102 137 V HA 0.794 4.912 4.120 -0.003 0.000 0.312 137 V C -1.275 174.705 176.094 -0.191 0.000 1.135 137 V CA -1.518 60.685 62.300 -0.161 0.000 1.022 137 V CB 0.871 32.654 31.823 -0.066 0.000 1.056 137 V HN 0.988 nan 8.190 nan 0.000 0.436 138 W N 0.379 121.662 121.300 -0.028 0.000 2.287 138 W HA 0.618 5.278 4.660 0.000 0.000 0.313 138 W C 0.329 176.817 176.519 -0.051 0.000 1.267 138 W CA 0.017 57.350 57.345 -0.019 0.000 1.201 138 W CB 1.462 30.916 29.460 -0.011 0.000 1.196 138 W HN 0.612 nan 8.180 nan 0.000 0.536 139 T N 3.235 117.932 114.554 0.238 0.000 2.767 139 T HA 0.342 4.690 4.350 -0.003 0.000 0.284 139 T C -0.516 174.207 174.700 0.039 0.000 0.973 139 T CA -0.608 61.501 62.100 0.014 0.000 0.996 139 T CB 0.857 69.643 68.868 -0.136 0.000 0.927 139 T HN 0.055 nan 8.240 nan 0.000 0.456 140 V N 4.456 124.331 119.914 -0.064 0.000 2.318 140 V HA 0.285 4.403 4.120 -0.003 0.000 0.271 140 V C -0.695 175.364 176.094 -0.058 0.000 1.030 140 V CA -1.035 61.261 62.300 -0.008 0.000 0.844 140 V CB 0.199 32.010 31.823 -0.019 0.000 1.015 140 V HN 0.842 nan 8.190 nan 0.000 0.460 141 W N 5.673 127.016 121.300 0.071 0.000 2.358 141 W HA 0.554 5.211 4.660 -0.004 0.000 0.307 141 W C -0.222 176.333 176.519 0.061 0.000 1.203 141 W CA -0.498 56.890 57.345 0.070 0.000 1.279 141 W CB 0.999 30.505 29.460 0.076 0.000 1.264 141 W HN 0.369 nan 8.180 nan 0.000 0.474 142 L N 5.582 126.956 121.223 0.252 0.000 2.276 142 L HA 0.439 4.777 4.340 -0.003 0.000 0.286 142 L C -0.737 176.254 176.870 0.202 0.000 1.024 142 L CA -0.321 54.629 54.840 0.182 0.000 0.826 142 L CB 0.451 42.574 42.059 0.106 0.000 1.211 142 L HN 0.306 nan 8.230 nan 0.000 0.422 143 D N 5.101 125.630 120.400 0.214 0.000 2.344 143 D HA 0.365 5.003 4.640 -0.003 0.000 0.239 143 D C -0.942 175.519 176.300 0.269 0.000 1.064 143 D CA -0.178 53.971 54.000 0.249 0.000 0.829 143 D CB 2.560 43.550 40.800 0.316 0.000 1.129 143 D HN 0.250 nan 8.370 nan 0.000 0.506 144 V N 3.390 123.419 119.914 0.193 0.000 2.384 144 V HA 0.238 4.356 4.120 -0.003 0.000 0.287 144 V C -0.940 175.213 176.094 0.098 0.000 1.020 144 V CA -0.699 61.695 62.300 0.157 0.000 0.850 144 V CB 0.901 32.764 31.823 0.067 0.000 0.987 144 V HN 0.405 nan 8.190 nan 0.000 0.436 145 Y N 3.188 123.506 120.300 0.029 0.000 2.356 145 Y HA 0.461 5.009 4.550 -0.004 0.000 0.334 145 Y C 0.207 176.112 175.900 0.009 0.000 0.958 145 Y CA -0.781 57.336 58.100 0.027 0.000 1.196 145 Y CB 1.960 40.441 38.460 0.035 0.000 1.137 145 Y HN 0.410 nan 8.280 nan 0.000 0.485 146 V N 6.473 126.417 119.914 0.049 0.000 2.415 146 V HA 0.012 4.129 4.120 -0.003 0.000 0.267 146 V C 0.972 177.111 176.094 0.074 0.000 1.042 146 V CA 0.388 62.702 62.300 0.024 0.000 1.000 146 V CB 0.217 32.020 31.823 -0.032 0.000 1.015 146 V HN 0.852 nan 8.190 nan 0.000 0.478 147 L N 2.336 123.600 121.223 0.068 0.000 2.298 147 L HA 0.324 4.661 4.340 -0.003 0.000 0.209 147 L C 0.475 177.384 176.870 0.064 0.000 1.084 147 L CA 0.724 55.611 54.840 0.078 0.000 0.816 147 L CB 0.226 42.319 42.059 0.056 0.000 0.967 147 L HN 0.558 nan 8.230 nan 0.000 0.460 148 D N -1.163 119.262 120.400 0.041 0.000 2.686 148 D HA 0.165 4.803 4.640 -0.003 0.000 0.249 148 D C -1.453 174.880 176.300 0.056 0.000 1.260 148 D CA -0.485 53.548 54.000 0.056 0.000 0.910 148 D CB 1.204 42.022 40.800 0.030 0.000 1.323 148 D HN -0.090 nan 8.370 nan 0.000 0.561 149 Y N 2.270 122.579 120.300 0.015 0.000 2.600 149 Y HA 0.437 4.985 4.550 -0.003 0.000 0.351 149 Y C 1.255 177.162 175.900 0.013 0.000 1.042 149 Y CA -0.062 58.045 58.100 0.013 0.000 1.333 149 Y CB 0.929 39.396 38.460 0.011 0.000 1.172 149 Y HN 0.553 nan 8.280 nan 0.000 0.517 150 G N 2.969 111.820 108.800 0.085 0.000 3.575 150 G HA2 0.434 4.392 3.960 -0.003 0.000 0.273 150 G HA3 0.434 4.392 3.960 -0.003 0.000 0.273 150 G C 0.309 175.267 174.900 0.097 0.000 1.053 150 G CA 0.074 45.236 45.100 0.104 0.000 0.803 150 G HN 1.071 nan 8.290 nan 0.000 0.528 151 G N 0.489 109.367 108.800 0.129 0.000 2.705 151 G HA2 0.124 4.082 3.960 -0.003 0.000 0.686 151 G HA3 0.124 4.082 3.960 -0.003 0.000 0.686 151 G C 0.067 174.958 174.900 -0.016 0.000 1.285 151 G CA 0.067 45.237 45.100 0.118 0.000 0.800 151 G HN 1.337 nan 8.290 nan 0.000 0.611 152 N N -1.074 117.629 118.700 0.005 0.000 2.714 152 N HA -0.179 4.559 4.740 -0.003 0.000 0.253 152 N C 1.412 176.882 175.510 -0.066 0.000 1.024 152 N CA 1.696 54.737 53.050 -0.014 0.000 0.726 152 N CB -0.917 37.571 38.487 0.000 0.000 0.908 152 N HN 1.409 nan 8.380 nan 0.000 0.542 153 V N 0.009 119.822 119.914 -0.168 0.000 2.427 153 V HA -0.216 3.902 4.120 -0.003 0.000 0.248 153 V C 2.313 178.346 176.094 -0.102 0.000 1.051 153 V CA 1.751 63.908 62.300 -0.238 0.000 1.048 153 V CB -0.468 31.073 31.823 -0.470 0.000 0.666 153 V HN 0.578 nan 8.190 nan 0.000 0.456 154 L N 0.715 121.908 121.223 -0.049 0.000 2.012 154 L HA -0.218 4.120 4.340 -0.003 0.000 0.210 154 L C 2.057 178.935 176.870 0.013 0.000 1.073 154 L CA 2.275 57.108 54.840 -0.013 0.000 0.748 154 L CB -0.998 41.062 42.059 0.001 0.000 0.891 154 L HN 0.322 nan 8.230 nan 0.000 0.431 155 D N -0.085 120.342 120.400 0.045 0.000 2.144 155 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 155 D C 2.198 178.528 176.300 0.050 0.000 0.984 155 D CA 1.547 55.600 54.000 0.090 0.000 0.834 155 D CB -0.324 40.599 40.800 0.204 0.000 0.955 155 D HN 0.532 nan 8.370 nan 0.000 0.465 156 A N 0.073 122.906 122.820 0.022 0.000 1.930 156 A HA -0.147 4.170 4.320 -0.003 0.000 0.217 156 A C 2.437 180.010 177.584 -0.017 0.000 1.175 156 A CA 1.033 53.064 52.037 -0.010 0.000 0.627 156 A CB -0.825 18.154 19.000 -0.035 0.000 0.815 156 A HN 0.345 nan 8.150 nan 0.000 0.443 157 C N -0.967 118.324 119.300 -0.016 0.000 2.429 157 C HA -0.075 4.383 4.460 -0.003 0.000 0.277 157 C C 3.036 178.034 174.990 0.013 0.000 1.262 157 C CA 1.534 60.550 59.018 -0.005 0.000 1.733 157 C CB -1.452 26.282 27.740 -0.010 0.000 2.010 157 C HN 0.650 nan 8.230 nan 0.000 0.483 158 T N 1.779 116.344 114.554 0.018 0.000 2.708 158 T HA -0.144 4.204 4.350 -0.003 0.000 0.266 158 T C 1.717 176.434 174.700 0.028 0.000 1.037 158 T CA 1.369 63.487 62.100 0.030 0.000 1.146 158 T CB -0.388 68.503 68.868 0.039 0.000 0.865 158 T HN 0.453 nan 8.240 nan 0.000 0.435 159 L N 0.798 122.024 121.223 0.006 0.000 2.042 159 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 159 L C 3.054 179.920 176.870 -0.007 0.000 1.076 159 L CA 1.380 56.210 54.840 -0.016 0.000 0.749 159 L CB -0.694 41.331 42.059 -0.056 0.000 0.893 159 L HN 0.257 nan 8.230 nan 0.000 0.432 160 A N -0.858 121.959 122.820 -0.004 0.000 1.898 160 A HA -0.175 4.143 4.320 -0.003 0.000 0.216 160 A C 2.505 180.113 177.584 0.039 0.000 1.181 160 A CA 2.009 54.051 52.037 0.008 0.000 0.620 160 A CB -0.570 18.436 19.000 0.009 0.000 0.819 160 A HN 0.373 nan 8.150 nan 0.000 0.442 161 S N -0.394 115.334 115.700 0.046 0.000 2.356 161 S HA -0.125 4.343 4.470 -0.003 0.000 0.223 161 S C 1.928 176.576 174.600 0.081 0.000 1.032 161 S CA 1.440 59.677 58.200 0.061 0.000 1.005 161 S CB -0.514 62.719 63.200 0.055 0.000 0.867 161 S HN 0.336 nan 8.310 nan 0.000 0.449 162 V N 2.170 122.141 119.914 0.094 0.000 2.295 162 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 162 V C 2.675 178.899 176.094 0.216 0.000 1.049 162 V CA 1.773 64.171 62.300 0.164 0.000 1.024 162 V CB -1.262 30.650 31.823 0.148 0.000 0.648 162 V HN 0.542 nan 8.190 nan 0.000 0.447 163 A N -0.043 122.849 122.820 0.120 0.000 1.908 163 A HA -0.151 4.167 4.320 -0.003 0.000 0.218 163 A C 2.424 180.083 177.584 0.125 0.000 1.181 163 A CA 2.236 54.337 52.037 0.106 0.000 0.627 163 A CB -0.819 18.201 19.000 0.033 0.000 0.818 163 A HN 0.590 nan 8.150 nan 0.000 0.445 164 A N -0.335 122.542 122.820 0.094 0.000 1.902 164 A HA -0.031 4.287 4.320 -0.003 0.000 0.217 164 A C 2.177 179.799 177.584 0.064 0.000 1.181 164 A CA 1.487 53.571 52.037 0.077 0.000 0.623 164 A CB -0.599 18.444 19.000 0.072 0.000 0.818 164 A HN 0.475 nan 8.150 nan 0.000 0.443 165 L N -2.374 118.886 121.223 0.062 0.000 2.046 165 L HA -0.208 4.130 4.340 -0.003 0.000 0.208 165 L C 2.506 179.336 176.870 -0.068 0.000 1.077 165 L CA 1.488 56.316 54.840 -0.020 0.000 0.747 165 L CB -0.621 41.410 42.059 -0.047 0.000 0.896 165 L HN 0.458 nan 8.230 nan 0.000 0.432 166 Y N -0.583 119.706 120.300 -0.017 0.000 2.421 166 Y HA -0.178 4.370 4.550 -0.003 0.000 0.292 166 Y C 2.432 178.316 175.900 -0.026 0.000 1.136 166 Y CA 1.263 59.351 58.100 -0.021 0.000 1.255 166 Y CB -0.231 38.227 38.460 -0.004 0.000 0.991 166 Y HN 0.279 nan 8.280 nan 0.000 0.552 167 N N -0.418 118.348 118.700 0.109 0.000 2.353 167 N HA -0.044 4.694 4.740 -0.003 0.000 0.185 167 N C -0.318 175.188 175.510 -0.006 0.000 1.098 167 N CA 0.199 53.283 53.050 0.057 0.000 0.872 167 N CB 0.232 38.757 38.487 0.063 0.000 0.970 167 N HN 0.077 nan 8.380 nan 0.000 0.467 168 T N 1.781 116.309 114.554 -0.044 0.000 2.834 168 T HA 0.126 4.474 4.350 -0.003 0.000 0.298 168 T C -0.045 174.549 174.700 -0.178 0.000 0.966 168 T CA 0.157 62.195 62.100 -0.103 0.000 1.141 168 T CB 1.080 69.877 68.868 -0.119 0.000 0.905 168 T HN -0.007 nan 8.240 nan 0.000 0.535 169 K N 2.485 122.744 120.400 -0.235 0.000 2.172 169 K HA 0.510 4.828 4.320 -0.003 0.000 0.276 169 K C -0.549 175.688 176.600 -0.606 0.000 1.013 169 K CA -0.430 55.624 56.287 -0.387 0.000 0.913 169 K CB 1.127 33.374 32.500 -0.422 0.000 1.055 169 K HN 0.327 nan 8.250 nan 0.000 0.461 170 V N 4.284 123.854 119.914 -0.574 0.000 2.472 170 V HA 0.373 4.491 4.120 -0.003 0.000 0.290 170 V C -0.595 175.171 176.094 -0.547 0.000 1.037 170 V CA -0.841 61.095 62.300 -0.607 0.000 0.908 170 V CB 0.631 32.164 31.823 -0.484 0.000 0.985 170 V HN 0.571 nan 8.190 nan 0.000 0.454 171 Y N 1.407 121.644 120.300 -0.105 0.000 2.488 171 Y HA 0.619 5.167 4.550 -0.004 0.000 0.325 171 Y C 0.832 176.816 175.900 0.140 0.000 1.204 171 Y CA -0.706 57.418 58.100 0.040 0.000 1.229 171 Y CB 0.796 39.302 38.460 0.077 0.000 1.274 171 Y HN 0.633 nan 8.280 nan 0.000 0.493 172 K N 0.390 120.969 120.400 0.299 0.000 2.355 172 K HA 0.497 4.815 4.320 -0.003 0.000 0.270 172 K C -0.869 175.866 176.600 0.224 0.000 1.003 172 K CA -0.405 56.008 56.287 0.211 0.000 0.957 172 K CB -0.068 32.517 32.500 0.143 0.000 0.939 172 K HN 0.515 nan 8.250 nan 0.000 0.482 173 V N 1.914 121.932 119.914 0.173 0.000 2.293 173 V HA 0.467 4.585 4.120 -0.003 0.000 0.275 173 V C 0.586 176.712 176.094 0.052 0.000 1.021 173 V CA -0.602 61.767 62.300 0.115 0.000 0.815 173 V CB 0.566 32.441 31.823 0.087 0.000 1.025 173 V HN 0.986 nan 8.190 nan 0.000 0.448 174 E N 3.141 123.364 120.200 0.038 0.000 2.081 174 E HA 0.530 4.878 4.350 -0.003 0.000 0.270 174 E C 0.252 176.850 176.600 -0.004 0.000 1.180 174 E CA 0.487 56.897 56.400 0.018 0.000 0.926 174 E CB 0.480 30.190 29.700 0.016 0.000 1.035 174 E HN 0.991 nan 8.360 nan 0.000 0.418 181 S N 0.042 115.719 115.700 -0.039 0.000 2.569 181 S HA 0.862 5.330 4.470 -0.003 0.000 0.280 181 S C -0.680 173.922 174.600 0.003 0.000 1.111 181 S CA -0.255 57.933 58.200 -0.020 0.000 0.887 181 S CB 1.763 64.957 63.200 -0.010 0.000 1.095 181 S HN 1.496 nan 8.310 nan 0.000 0.476 182 V N 2.942 122.871 119.914 0.025 0.000 2.532 182 V HA 0.546 4.664 4.120 -0.003 0.000 0.295 182 V C 0.069 176.192 176.094 0.049 0.000 1.041 182 V CA -1.041 61.311 62.300 0.086 0.000 0.926 182 V CB 1.621 33.532 31.823 0.147 0.000 0.992 182 V HN 0.895 nan 8.190 nan 0.000 0.457 183 N N 3.238 121.983 118.700 0.076 0.000 2.564 183 N HA 0.261 4.999 4.740 -0.003 0.000 0.248 183 N C 0.259 175.754 175.510 -0.025 0.000 0.986 183 N CA -0.444 52.623 53.050 0.028 0.000 0.921 183 N CB 1.056 39.577 38.487 0.057 0.000 1.136 183 N HN 0.622 nan 8.380 nan 0.000 0.509 184 K N 1.774 122.052 120.400 -0.202 0.000 2.546 184 K HA 0.032 4.350 4.320 -0.003 0.000 0.198 184 K C 0.087 176.489 176.600 -0.329 0.000 1.028 184 K CA 0.187 56.114 56.287 -0.600 0.000 1.150 184 K CB 0.069 32.202 32.500 -0.611 0.000 0.876 184 K HN 0.545 nan 8.250 nan 0.000 0.508 185 N N -0.823 117.845 118.700 -0.054 0.000 2.194 185 N HA 0.004 4.742 4.740 -0.003 0.000 0.231 185 N C -0.476 175.101 175.510 0.112 0.000 1.247 185 N CA -0.081 52.997 53.050 0.046 0.000 0.884 185 N CB 0.358 38.851 38.487 0.009 0.000 1.146 185 N HN 0.040 nan 8.380 nan 0.000 0.516 186 E N 0.415 120.717 120.200 0.170 0.000 2.186 186 E HA 0.521 4.869 4.350 -0.003 0.000 0.255 186 E C -1.057 175.675 176.600 0.221 0.000 0.881 186 E CA -0.873 55.620 56.400 0.156 0.000 0.752 186 E CB 1.087 30.852 29.700 0.108 0.000 1.176 186 E HN 0.150 nan 8.360 nan 0.000 0.421 187 V N 4.088 124.081 119.914 0.131 0.000 2.387 187 V HA 0.038 4.156 4.120 -0.003 0.000 0.260 187 V C 1.543 177.617 176.094 -0.035 0.000 1.054 187 V CA -0.085 62.204 62.300 -0.017 0.000 0.967 187 V CB 0.719 32.490 31.823 -0.086 0.000 1.036 187 V HN 0.779 nan 8.190 nan 0.000 0.481 188 V N 4.659 124.548 119.914 -0.041 0.000 2.453 188 V HA 0.199 4.316 4.120 -0.003 0.000 0.247 188 V C 1.347 177.407 176.094 -0.056 0.000 1.048 188 V CA 2.152 64.441 62.300 -0.018 0.000 1.049 188 V CB -0.051 31.789 31.823 0.029 0.000 0.672 188 V HN 1.026 nan 8.190 nan 0.000 0.457 189 G N -1.312 107.418 108.800 -0.117 0.000 2.485 189 G HA2 0.337 4.295 3.960 -0.003 0.000 0.182 189 G HA3 0.337 4.295 3.960 -0.003 0.000 0.182 189 G C -1.389 173.407 174.900 -0.173 0.000 1.172 189 G CA -0.586 44.443 45.100 -0.117 0.000 0.996 189 G HN 0.096 nan 8.290 nan 0.000 0.496 190 K N -0.834 119.470 120.400 -0.160 0.000 2.372 190 K HA 0.645 4.963 4.320 -0.003 0.000 0.251 190 K C -1.264 175.210 176.600 -0.211 0.000 1.055 190 K CA -0.967 55.208 56.287 -0.187 0.000 0.879 190 K CB 2.028 34.445 32.500 -0.137 0.000 1.384 190 K HN 0.208 nan 8.250 nan 0.000 0.465 191 L N 3.019 124.098 121.223 -0.239 0.000 2.456 191 L HA 0.135 4.473 4.340 -0.003 0.000 0.272 191 L C -1.934 174.799 176.870 -0.227 0.000 1.189 191 L CA -1.513 53.178 54.840 -0.248 0.000 0.846 191 L CB -0.239 41.662 42.059 -0.262 0.000 1.111 191 L HN 0.398 nan 8.230 nan 0.000 0.475 192 P HA 0.119 nan 4.420 nan 0.000 0.256 192 P C -0.883 176.297 177.300 -0.199 0.000 1.688 192 P CA 0.038 63.045 63.100 -0.155 0.000 1.162 192 P CB -0.197 31.440 31.700 -0.104 0.000 1.870 193 L N 3.018 124.082 121.223 -0.265 0.000 2.282 193 L HA 0.324 4.662 4.340 -0.003 0.000 0.288 193 L C 1.591 178.315 176.870 -0.244 0.000 1.033 193 L CA -0.606 54.035 54.840 -0.331 0.000 0.807 193 L CB 1.030 42.695 42.059 -0.657 0.000 1.209 193 L HN 0.067 nan 8.230 nan 0.000 0.423 194 N N 1.884 120.382 118.700 -0.336 0.000 2.251 194 N HA 0.006 4.744 4.740 -0.003 0.000 0.181 194 N C -0.727 174.630 175.510 -0.256 0.000 1.019 194 N CA 1.016 53.809 53.050 -0.427 0.000 0.862 194 N CB 0.347 38.341 38.487 -0.822 0.000 0.992 194 N HN 0.546 nan 8.380 nan 0.000 0.429 195 Y N -2.297 118.087 120.300 0.139 0.000 2.702 195 Y HA 0.518 5.066 4.550 -0.003 0.000 0.336 195 Y C -2.953 173.107 175.900 0.266 0.000 1.203 195 Y CA -2.577 55.639 58.100 0.195 0.000 1.072 195 Y CB 0.044 38.566 38.460 0.103 0.000 1.327 195 Y HN -0.197 nan 8.280 nan 0.000 0.456 196 P HA 0.417 nan 4.420 nan 0.000 0.274 196 P C -0.941 176.517 177.300 0.263 0.000 1.256 196 P CA -0.250 63.030 63.100 0.300 0.000 0.795 196 P CB 2.177 33.893 31.700 0.027 0.000 1.038 197 V N 0.345 120.373 119.914 0.190 0.000 2.925 197 V HA 0.415 4.533 4.120 -0.003 0.000 0.311 197 V C -0.035 176.120 176.094 0.101 0.000 1.104 197 V CA -0.742 61.647 62.300 0.148 0.000 0.954 197 V CB 2.457 34.379 31.823 0.164 0.000 1.022 197 V HN 0.502 nan 8.190 nan 0.000 0.427 198 V N 0.807 120.783 119.914 0.104 0.000 2.823 198 V HA 0.803 4.921 4.120 -0.003 0.000 0.312 198 V C -0.337 175.839 176.094 0.136 0.000 1.072 198 V CA -0.465 61.889 62.300 0.090 0.000 0.937 198 V CB 1.950 33.806 31.823 0.054 0.000 1.013 198 V HN 0.786 nan 8.190 nan 0.000 0.430 199 T N 4.816 119.440 114.554 0.117 0.000 2.771 199 T HA 0.743 5.091 4.350 -0.003 0.000 0.281 199 T C -0.571 174.259 174.700 0.217 0.000 0.982 199 T CA 0.017 62.202 62.100 0.141 0.000 0.978 199 T CB 1.136 70.053 68.868 0.082 0.000 0.930 199 T HN 0.560 nan 8.240 nan 0.000 0.447 200 I N 2.653 123.405 120.570 0.303 0.000 2.362 200 I HA 0.317 4.485 4.170 -0.003 0.000 0.289 200 I C 0.246 176.543 176.117 0.301 0.000 0.994 200 I CA -0.049 61.474 61.300 0.372 0.000 1.158 200 I CB 1.769 40.024 38.000 0.424 0.000 1.315 200 I HN 0.514 nan 8.210 nan 0.000 0.451 201 S N 5.027 120.849 115.700 0.203 0.000 2.480 201 S HA 0.646 5.114 4.470 -0.003 0.000 0.286 201 S C -0.386 174.265 174.600 0.085 0.000 1.180 201 S CA -0.623 57.646 58.200 0.114 0.000 1.075 201 S CB 1.346 64.578 63.200 0.054 0.000 0.996 201 S HN 0.286 nan 8.310 nan 0.000 0.487 202 V N 2.766 122.752 119.914 0.121 0.000 2.409 202 V HA 0.685 4.803 4.120 -0.003 0.000 0.291 202 V C 0.108 176.244 176.094 0.069 0.000 1.020 202 V CA -0.798 61.559 62.300 0.096 0.000 0.848 202 V CB 1.304 33.232 31.823 0.175 0.000 0.990 202 V HN 0.963 nan 8.190 nan 0.000 0.430 203 A N 4.148 126.991 122.820 0.040 0.000 2.301 203 A HA 0.750 5.068 4.320 -0.003 0.000 0.312 203 A C -0.185 177.441 177.584 0.070 0.000 1.182 203 A CA -0.646 51.422 52.037 0.052 0.000 0.826 203 A CB 0.886 19.918 19.000 0.054 0.000 1.134 203 A HN 0.780 nan 8.150 nan 0.000 0.501 204 K N 2.277 122.723 120.400 0.077 0.000 2.267 204 K HA 0.487 4.804 4.320 -0.003 0.000 0.282 204 K C -1.382 175.292 176.600 0.123 0.000 1.078 204 K CA 0.079 56.420 56.287 0.090 0.000 0.903 204 K CB 0.522 33.060 32.500 0.064 0.000 1.111 204 K HN 0.329 nan 8.250 nan 0.000 0.475 205 V N 5.354 125.385 119.914 0.195 0.000 2.443 205 V HA 0.239 4.357 4.120 -0.003 0.000 0.293 205 V C 0.314 176.586 176.094 0.297 0.000 1.021 205 V CA -0.605 61.847 62.300 0.254 0.000 0.848 205 V CB 0.852 32.917 31.823 0.403 0.000 0.998 205 V HN 1.099 nan 8.190 nan 0.000 0.424 206 D N 3.464 123.972 120.400 0.180 0.000 3.996 206 D HA -0.288 4.350 4.640 -0.003 0.000 0.140 206 D C 1.340 177.662 176.300 0.037 0.000 0.829 206 D CA 2.364 56.442 54.000 0.131 0.000 1.111 206 D CB -0.215 40.723 40.800 0.231 0.000 0.516 206 D HN 0.803 nan 8.370 nan 0.000 0.517 207 K N -0.144 120.185 120.400 -0.120 0.000 2.440 207 K HA 0.229 4.547 4.320 -0.003 0.000 0.206 207 K C -0.402 175.945 176.600 -0.421 0.000 1.025 207 K CA -0.213 55.895 56.287 -0.297 0.000 1.135 207 K CB 0.245 32.511 32.500 -0.389 0.000 0.856 207 K HN 0.371 nan 8.250 nan 0.000 0.502 208 Y N 0.933 121.286 120.300 0.089 0.000 2.446 208 Y HA 0.454 5.002 4.550 -0.004 0.000 0.338 208 Y C -0.171 175.737 175.900 0.012 0.000 1.055 208 Y CA -1.280 56.852 58.100 0.052 0.000 1.101 208 Y CB 1.663 40.185 38.460 0.103 0.000 1.221 208 Y HN -0.145 nan 8.280 nan 0.000 0.460 209 L N 3.022 124.313 121.223 0.115 0.000 2.307 209 L HA 0.725 5.062 4.340 -0.003 0.000 0.284 209 L C -1.025 175.813 176.870 -0.053 0.000 1.023 209 L CA -0.978 53.885 54.840 0.039 0.000 0.810 209 L CB 1.580 43.659 42.059 0.033 0.000 1.231 209 L HN 0.343 nan 8.230 nan 0.000 0.423 210 V N 3.642 123.512 119.914 -0.072 0.000 2.577 210 V HA 0.357 4.475 4.120 -0.003 0.000 0.303 210 V C -0.119 175.908 176.094 -0.113 0.000 1.042 210 V CA -0.635 61.566 62.300 -0.166 0.000 0.872 210 V CB 2.705 34.377 31.823 -0.252 0.000 0.998 210 V HN 0.402 nan 8.190 nan 0.000 0.423 211 V N 3.917 123.740 119.914 -0.152 0.000 2.583 211 V HA 0.304 4.422 4.120 -0.003 0.000 0.287 211 V C 0.445 176.348 176.094 -0.319 0.000 1.051 211 V CA 0.084 62.266 62.300 -0.198 0.000 1.010 211 V CB 1.153 32.855 31.823 -0.202 0.000 0.988 211 V HN 1.144 nan 8.190 nan 0.000 0.478 212 D N 3.625 123.793 120.400 -0.386 0.000 2.927 212 D HA -0.119 4.519 4.640 -0.003 0.000 0.236 212 D C -2.308 173.877 176.300 -0.192 0.000 1.163 212 D CA -0.023 53.722 54.000 -0.425 0.000 0.801 212 D CB -0.064 40.163 40.800 -0.955 0.000 0.975 212 D HN 0.405 nan 8.370 nan 0.000 0.413 213 P HA 0.135 nan 4.420 nan 0.000 0.271 213 P C 0.064 177.371 177.300 0.011 0.000 1.216 213 P CA -0.175 62.917 63.100 -0.014 0.000 0.771 213 P CB 0.802 32.517 31.700 0.025 0.000 0.864 214 D N 2.658 123.078 120.400 0.033 0.000 2.440 214 D HA -0.010 4.628 4.640 -0.003 0.000 0.269 214 D C 1.304 177.648 176.300 0.073 0.000 1.249 214 D CA -0.467 53.561 54.000 0.047 0.000 1.055 214 D CB -0.261 40.566 40.800 0.045 0.000 1.104 214 D HN 0.063 nan 8.370 nan 0.000 0.561 215 L N -0.083 121.189 121.223 0.082 0.000 2.017 215 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 215 L C 1.556 178.463 176.870 0.063 0.000 1.073 215 L CA 1.990 56.887 54.840 0.095 0.000 0.745 215 L CB -1.052 41.063 42.059 0.094 0.000 0.894 215 L HN 0.359 nan 8.230 nan 0.000 0.432 216 D N -0.599 119.830 120.400 0.048 0.000 2.117 216 D HA -0.180 4.458 4.640 -0.003 0.000 0.197 216 D C 2.159 178.483 176.300 0.039 0.000 0.987 216 D CA 1.257 55.275 54.000 0.030 0.000 0.829 216 D CB 0.034 40.844 40.800 0.017 0.000 0.961 216 D HN 0.456 nan 8.370 nan 0.000 0.460 217 E N 0.452 120.693 120.200 0.068 0.000 2.077 217 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 217 E C 1.986 178.638 176.600 0.087 0.000 0.989 217 E CA 0.745 57.207 56.400 0.104 0.000 0.800 217 E CB 0.019 29.809 29.700 0.149 0.000 0.746 217 E HN 0.372 nan 8.360 nan 0.000 0.452 218 E N 0.231 120.476 120.200 0.076 0.000 2.110 218 E HA -0.147 4.201 4.350 -0.003 0.000 0.193 218 E C 2.125 178.756 176.600 0.051 0.000 0.988 218 E CA 1.318 57.761 56.400 0.070 0.000 0.804 218 E CB 0.004 29.759 29.700 0.090 0.000 0.745 218 E HN 0.218 nan 8.360 nan 0.000 0.458 219 S N 0.775 116.498 115.700 0.037 0.000 2.481 219 S HA -0.076 4.392 4.470 -0.003 0.000 0.231 219 S C 1.962 176.571 174.600 0.015 0.000 0.996 219 S CA 0.695 58.906 58.200 0.017 0.000 0.942 219 S CB -0.470 62.732 63.200 0.003 0.000 0.768 219 S HN 0.420 nan 8.310 nan 0.000 0.520 220 I N -1.067 119.517 120.570 0.024 0.000 4.139 220 I HA 0.379 4.547 4.170 -0.003 0.000 0.335 220 I C 0.774 176.917 176.117 0.043 0.000 1.327 220 I CA -0.808 60.504 61.300 0.020 0.000 1.112 220 I CB -0.161 37.837 38.000 -0.003 0.000 1.058 220 I HN 0.208 nan 8.210 nan 0.000 0.396 221 M N 0.645 120.280 119.600 0.060 0.000 2.245 221 M HA 0.227 4.705 4.480 -0.003 0.000 0.330 221 M C 0.051 176.383 176.300 0.053 0.000 1.098 221 M CA 0.439 55.783 55.300 0.074 0.000 1.172 221 M CB 0.605 33.251 32.600 0.076 0.000 1.467 221 M HN -0.087 nan 8.290 nan 0.000 0.454 222 D N 1.729 122.163 120.400 0.055 0.000 2.091 222 D HA 0.253 4.890 4.640 -0.003 0.000 0.199 222 D C 0.399 176.717 176.300 0.031 0.000 0.980 222 D CA 1.621 55.644 54.000 0.038 0.000 0.831 222 D CB 0.136 40.959 40.800 0.038 0.000 0.987 222 D HN 0.747 nan 8.370 nan 0.000 0.460 223 A N -0.596 122.246 122.820 0.036 0.000 2.601 223 A HA 0.564 4.882 4.320 -0.003 0.000 0.291 223 A C -1.309 176.293 177.584 0.029 0.000 1.075 223 A CA -0.814 51.239 52.037 0.025 0.000 0.671 223 A CB 1.574 20.583 19.000 0.015 0.000 1.277 223 A HN 0.051 nan 8.150 nan 0.000 0.417 224 K N 0.075 120.485 120.400 0.016 0.000 2.400 224 K HA 0.888 5.206 4.320 -0.003 0.000 0.246 224 K C -1.478 175.107 176.600 -0.026 0.000 0.995 224 K CA -0.666 55.629 56.287 0.013 0.000 0.840 224 K CB 2.292 34.805 32.500 0.020 0.000 1.293 224 K HN 0.863 nan 8.250 nan 0.000 0.445 225 I N 1.076 121.622 120.570 -0.040 0.000 2.569 225 I HA 0.289 4.457 4.170 -0.003 0.000 0.290 225 I C -1.610 174.363 176.117 -0.240 0.000 1.088 225 I CA -0.384 60.809 61.300 -0.179 0.000 1.047 225 I CB 2.368 40.251 38.000 -0.195 0.000 1.237 225 I HN 0.796 nan 8.210 nan 0.000 0.421 226 S N 6.878 122.367 115.700 -0.352 0.000 2.454 226 S HA 0.641 5.109 4.470 -0.003 0.000 0.306 226 S C -0.942 173.405 174.600 -0.422 0.000 1.100 226 S CA -0.377 57.690 58.200 -0.222 0.000 1.087 226 S CB 0.967 64.112 63.200 -0.093 0.000 1.019 226 S HN 0.378 nan 8.310 nan 0.000 0.480 227 F N 1.112 121.049 119.950 -0.022 0.000 2.469 227 F HA 0.523 5.048 4.527 -0.004 0.000 0.332 227 F C 0.721 176.384 175.800 -0.228 0.000 1.103 227 F CA -0.643 57.253 58.000 -0.174 0.000 0.979 227 F CB 1.748 40.629 39.000 -0.199 0.000 1.137 227 F HN 0.352 nan 8.300 nan 0.000 0.463 228 S N 2.208 117.799 115.700 -0.182 0.000 2.451 228 S HA 0.627 5.095 4.470 -0.003 0.000 0.301 228 S C -1.362 173.052 174.600 -0.310 0.000 1.116 228 S CA -0.588 57.533 58.200 -0.133 0.000 1.093 228 S CB 0.567 63.734 63.200 -0.055 0.000 1.017 228 S HN 0.425 nan 8.310 nan 0.000 0.482 229 Y N 0.769 121.107 120.300 0.063 0.000 2.499 229 Y HA 0.487 5.035 4.550 -0.003 0.000 0.347 229 Y C 1.005 176.888 175.900 -0.028 0.000 0.987 229 Y CA -0.967 57.142 58.100 0.015 0.000 1.044 229 Y CB 1.601 40.062 38.460 0.002 0.000 1.245 229 Y HN 0.625 nan 8.280 nan 0.000 0.461 230 T N -1.559 113.036 114.554 0.070 0.000 2.902 230 T HA 0.288 4.636 4.350 -0.003 0.000 0.280 230 T C -2.208 172.412 174.700 -0.133 0.000 0.992 230 T CA -2.207 59.799 62.100 -0.157 0.000 1.015 230 T CB 1.604 70.204 68.868 -0.446 0.000 1.044 230 T HN 0.293 nan 8.240 nan 0.000 0.520 231 P HA -0.090 nan 4.420 nan 0.000 0.216 231 P C 0.463 177.694 177.300 -0.114 0.000 1.150 231 P CA 1.169 64.194 63.100 -0.126 0.000 0.843 231 P CB -0.213 31.426 31.700 -0.102 0.000 0.787 232 D N -1.191 119.122 120.400 -0.146 0.000 2.413 232 D HA 0.108 4.746 4.640 -0.003 0.000 0.237 232 D C 0.185 176.450 176.300 -0.058 0.000 1.171 232 D CA -0.333 53.613 54.000 -0.089 0.000 0.839 232 D CB -0.717 40.039 40.800 -0.073 0.000 0.950 232 D HN -0.160 nan 8.370 nan 0.000 0.499 233 L N -0.770 120.427 121.223 -0.042 0.000 3.717 233 L HA -0.243 4.095 4.340 -0.003 0.000 0.414 233 L C 0.234 177.182 176.870 0.130 0.000 1.228 233 L CA 0.553 55.405 54.840 0.020 0.000 0.918 233 L CB -2.110 39.897 42.059 -0.088 0.000 1.865 233 L HN 0.303 nan 8.230 nan 0.000 0.922 234 K N 0.142 120.599 120.400 0.095 0.000 2.205 234 K HA 0.498 4.816 4.320 -0.003 0.000 0.279 234 K C 0.480 177.146 176.600 0.111 0.000 1.027 234 K CA -0.697 55.640 56.287 0.084 0.000 0.932 234 K CB 0.622 33.131 32.500 0.016 0.000 1.032 234 K HN 0.219 nan 8.250 nan 0.000 0.466 235 I N 4.204 124.807 120.570 0.055 0.000 2.556 235 I HA -0.050 4.118 4.170 -0.003 0.000 0.284 235 I C 0.734 176.813 176.117 -0.064 0.000 1.114 235 I CA -0.074 61.165 61.300 -0.101 0.000 1.418 235 I CB 1.122 39.089 38.000 -0.055 0.000 1.394 235 I HN 0.467 nan 8.210 nan 0.000 0.552 236 V N 4.851 124.703 119.914 -0.102 0.000 3.485 236 V HA 0.405 4.523 4.120 -0.003 0.000 0.280 236 V C 0.497 176.567 176.094 -0.041 0.000 1.495 236 V CA 0.357 62.635 62.300 -0.037 0.000 1.018 236 V CB 0.946 32.770 31.823 0.002 0.000 0.818 236 V HN 0.927 nan 8.190 nan 0.000 0.436 237 G N 0.195 108.949 108.800 -0.077 0.000 2.733 237 G HA2 0.638 4.596 3.960 -0.003 0.000 0.297 237 G HA3 0.638 4.596 3.960 -0.003 0.000 0.297 237 G C -1.692 173.138 174.900 -0.116 0.000 1.452 237 G CA -0.402 44.654 45.100 -0.074 0.000 0.940 237 G HN 0.018 nan 8.290 nan 0.000 0.547 238 I N 0.334 120.825 120.570 -0.132 0.000 2.582 238 I HA 0.558 4.726 4.170 -0.003 0.000 0.292 238 I C -0.712 175.278 176.117 -0.211 0.000 1.066 238 I CA -0.867 60.284 61.300 -0.249 0.000 1.053 238 I CB 2.683 40.537 38.000 -0.244 0.000 1.241 238 I HN 0.447 nan 8.210 nan 0.000 0.421 239 Q N 5.627 125.269 119.800 -0.264 0.000 2.295 239 Q HA 0.306 4.644 4.340 -0.003 0.000 0.259 239 Q C -1.166 174.721 176.000 -0.188 0.000 0.966 239 Q CA -0.651 55.047 55.803 -0.174 0.000 0.763 239 Q CB 1.754 30.423 28.738 -0.116 0.000 1.283 239 Q HN 0.509 nan 8.270 nan 0.000 0.445 240 K N 1.928 122.240 120.400 -0.147 0.000 2.237 240 K HA 0.584 4.901 4.320 -0.003 0.000 0.270 240 K C -0.905 175.655 176.600 -0.066 0.000 1.015 240 K CA -0.026 56.196 56.287 -0.109 0.000 0.949 240 K CB 0.993 33.446 32.500 -0.078 0.000 0.976 240 K HN 0.599 nan 8.250 nan 0.000 0.472 241 S N 0.603 116.276 115.700 -0.045 0.000 2.564 241 S HA 0.780 5.248 4.470 -0.003 0.000 0.274 241 S C -1.358 173.238 174.600 -0.007 0.000 1.124 241 S CA 0.224 58.411 58.200 -0.022 0.000 0.869 241 S CB 1.654 64.845 63.200 -0.015 0.000 1.105 241 S HN 1.070 nan 8.310 nan 0.000 0.472 242 G N 0.566 109.367 108.800 0.001 0.000 2.587 242 G HA2 0.300 4.258 3.960 -0.003 0.000 0.686 242 G HA3 0.300 4.258 3.960 -0.003 0.000 0.686 242 G C 0.040 174.943 174.900 0.004 0.000 1.236 242 G CA 0.218 45.323 45.100 0.008 0.000 0.820 242 G HN 1.098 nan 8.290 nan 0.000 0.645 243 K N -0.410 119.993 120.400 0.006 0.000 2.432 243 K HA 0.609 4.927 4.320 -0.003 0.000 0.196 243 K C 1.680 178.282 176.600 0.004 0.000 1.038 243 K CA 2.118 58.407 56.287 0.003 0.000 0.986 243 K CB 0.044 32.545 32.500 0.002 0.000 0.782 243 K HN 2.110 nan 8.250 nan 0.000 0.485 244 G N -0.000 108.805 108.800 0.008 0.000 2.557 244 G HA2 0.470 4.428 3.960 -0.003 0.000 0.302 244 G HA3 0.470 4.428 3.960 -0.003 0.000 0.302 244 G C 0.181 175.085 174.900 0.008 0.000 1.311 244 G CA 0.320 45.425 45.100 0.009 0.000 1.030 244 G HN 0.651 nan 8.290 nan 0.000 0.509 245 S N -1.698 114.008 115.700 0.009 0.000 2.786 245 S HA 0.835 5.303 4.470 -0.003 0.000 0.307 245 S C -0.387 174.221 174.600 0.013 0.000 1.121 245 S CA -0.724 57.480 58.200 0.008 0.000 0.975 245 S CB 1.859 65.062 63.200 0.006 0.000 1.220 245 S HN 0.634 nan 8.310 nan 0.000 0.550 246 M N 1.768 121.376 119.600 0.013 0.000 2.413 246 M HA 0.381 4.859 4.480 -0.003 0.000 0.287 246 M C -0.594 175.717 176.300 0.018 0.000 1.186 246 M CA -0.406 54.906 55.300 0.020 0.000 0.927 246 M CB 2.424 35.039 32.600 0.026 0.000 1.715 246 M HN 1.078 nan 8.290 nan 0.000 0.478 247 S N 2.574 118.285 115.700 0.018 0.000 2.645 247 S HA 0.399 4.867 4.470 -0.003 0.000 0.266 247 S C 0.980 175.594 174.600 0.023 0.000 1.258 247 S CA -0.692 57.517 58.200 0.015 0.000 0.990 247 S CB 0.705 63.909 63.200 0.008 0.000 0.967 247 S HN 0.790 nan 8.310 nan 0.000 0.556 248 L N 0.757 121.992 121.223 0.020 0.000 1.989 248 L HA -0.192 4.146 4.340 -0.003 0.000 0.211 248 L C 3.050 179.937 176.870 0.029 0.000 1.071 248 L CA 1.784 56.639 54.840 0.025 0.000 0.749 248 L CB -0.725 41.345 42.059 0.018 0.000 0.890 248 L HN 0.769 nan 8.230 nan 0.000 0.431 249 Q N -0.537 119.274 119.800 0.019 0.000 2.224 249 Q HA -0.179 4.159 4.340 -0.003 0.000 0.203 249 Q C 1.790 177.804 176.000 0.022 0.000 0.970 249 Q CA 1.038 56.851 55.803 0.016 0.000 0.865 249 Q CB -0.018 28.723 28.738 0.005 0.000 0.922 249 Q HN 0.462 nan 8.270 nan 0.000 0.445 250 D N 0.739 121.155 120.400 0.026 0.000 2.104 250 D HA -0.164 4.474 4.640 -0.003 0.000 0.194 250 D C 1.753 178.094 176.300 0.069 0.000 0.994 250 D CA 1.115 55.138 54.000 0.038 0.000 0.830 250 D CB -0.116 40.706 40.800 0.037 0.000 0.959 250 D HN 0.253 nan 8.370 nan 0.000 0.452 251 I N 0.848 121.469 120.570 0.086 0.000 2.252 251 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 251 I C 2.188 178.384 176.117 0.131 0.000 1.102 251 I CA 0.873 62.264 61.300 0.151 0.000 1.385 251 I CB -0.107 37.975 38.000 0.137 0.000 1.064 251 I HN -0.070 nan 8.210 nan 0.000 0.414 252 D N 0.852 121.293 120.400 0.068 0.000 2.103 252 D HA -0.246 4.392 4.640 -0.003 0.000 0.190 252 D C 2.167 178.465 176.300 -0.004 0.000 0.997 252 D CA 1.786 55.802 54.000 0.028 0.000 0.833 252 D CB -0.075 40.735 40.800 0.018 0.000 0.961 252 D HN 0.366 nan 8.370 nan 0.000 0.447 253 Q N -0.240 119.563 119.800 0.005 0.000 2.124 253 Q HA -0.073 4.265 4.340 -0.003 0.000 0.202 253 Q C 2.255 178.242 176.000 -0.021 0.000 0.977 253 Q CA 1.356 57.152 55.803 -0.011 0.000 0.850 253 Q CB -0.150 28.589 28.738 0.001 0.000 0.901 253 Q HN 0.318 nan 8.270 nan 0.000 0.429 254 A N 1.443 124.277 122.820 0.024 0.000 1.908 254 A HA -0.276 4.041 4.320 -0.003 0.000 0.218 254 A C 1.949 179.444 177.584 -0.149 0.000 1.181 254 A CA 1.956 54.029 52.037 0.059 0.000 0.627 254 A CB -0.512 18.637 19.000 0.248 0.000 0.818 254 A HN 0.453 nan 8.150 nan 0.000 0.445 255 E N 0.293 120.277 120.200 -0.360 0.000 2.107 255 E HA -0.142 4.206 4.350 -0.003 0.000 0.191 255 E C 1.703 178.081 176.600 -0.370 0.000 0.982 255 E CA 1.466 57.362 56.400 -0.839 0.000 0.809 255 E CB -0.525 28.710 29.700 -0.776 0.000 0.756 255 E HN 0.504 nan 8.360 nan 0.000 0.459 256 N N 0.085 118.665 118.700 -0.201 0.000 2.036 256 N HA -0.141 4.597 4.740 -0.003 0.000 0.195 256 N C 1.657 177.091 175.510 -0.127 0.000 1.037 256 N CA 2.395 55.366 53.050 -0.132 0.000 0.855 256 N CB -0.557 37.881 38.487 -0.082 0.000 1.033 256 N HN 0.353 nan 8.380 nan 0.000 0.423 257 T N 1.213 115.707 114.554 -0.101 0.000 2.708 257 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 257 T C 2.008 176.669 174.700 -0.064 0.000 1.037 257 T CA 1.448 63.509 62.100 -0.066 0.000 1.146 257 T CB -0.411 68.438 68.868 -0.032 0.000 0.865 257 T HN 0.354 nan 8.240 nan 0.000 0.435 258 A N 1.610 124.384 122.820 -0.077 0.000 1.908 258 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 258 A C 2.315 179.829 177.584 -0.117 0.000 1.181 258 A CA 1.956 54.005 52.037 0.020 0.000 0.627 258 A CB -0.612 18.435 19.000 0.078 0.000 0.818 258 A HN 0.435 nan 8.150 nan 0.000 0.445 259 R N 0.327 120.646 120.500 -0.303 0.000 2.066 259 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 259 R C 2.413 178.485 176.300 -0.380 0.000 1.131 259 R CA 2.040 57.765 56.100 -0.625 0.000 0.955 259 R CB -0.326 29.700 30.300 -0.457 0.000 0.851 259 R HN 0.626 nan 8.270 nan 0.000 0.432 260 S N -1.223 114.350 115.700 -0.211 0.000 2.481 260 S HA -0.052 4.416 4.470 -0.003 0.000 0.231 260 S C 1.621 176.164 174.600 -0.096 0.000 0.996 260 S CA 1.284 59.400 58.200 -0.140 0.000 0.942 260 S CB -0.017 63.127 63.200 -0.095 0.000 0.768 260 S HN 0.331 nan 8.310 nan 0.000 0.520 261 T N 2.352 116.864 114.554 -0.069 0.000 2.896 261 T HA 0.247 4.595 4.350 -0.003 0.000 0.263 261 T C 2.247 176.936 174.700 -0.018 0.000 1.050 261 T CA 0.963 63.073 62.100 0.017 0.000 1.140 261 T CB -0.650 68.294 68.868 0.127 0.000 0.877 261 T HN 0.594 nan 8.240 nan 0.000 0.457 262 A N 1.461 124.220 122.820 -0.102 0.000 1.948 262 A HA -0.100 4.218 4.320 -0.003 0.000 0.220 262 A C 2.539 180.049 177.584 -0.123 0.000 1.177 262 A CA 1.577 53.539 52.037 -0.125 0.000 0.636 262 A CB -1.159 17.638 19.000 -0.338 0.000 0.815 262 A HN 0.359 nan 8.150 nan 0.000 0.449 263 V N 0.107 119.935 119.914 -0.143 0.000 2.255 263 V HA -0.340 3.778 4.120 -0.003 0.000 0.247 263 V C 2.436 178.483 176.094 -0.079 0.000 1.051 263 V CA 2.545 64.780 62.300 -0.108 0.000 1.018 263 V CB -0.868 30.892 31.823 -0.104 0.000 0.641 263 V HN 0.582 nan 8.190 nan 0.000 0.445 264 K N -0.226 120.134 120.400 -0.066 0.000 2.026 264 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 264 K C 2.112 178.668 176.600 -0.073 0.000 1.048 264 K CA 1.534 57.789 56.287 -0.053 0.000 0.929 264 K CB -0.453 32.031 32.500 -0.026 0.000 0.713 264 K HN 0.258 nan 8.250 nan 0.000 0.439 265 L N 1.265 122.424 121.223 -0.107 0.000 2.093 265 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 265 L C 1.883 178.685 176.870 -0.114 0.000 1.085 265 L CA 1.405 56.140 54.840 -0.175 0.000 0.755 265 L CB -0.244 41.635 42.059 -0.301 0.000 0.904 265 L HN 0.137 nan 8.230 nan 0.000 0.435 266 L N -0.780 120.393 121.223 -0.084 0.000 2.046 266 L HA -0.234 4.104 4.340 -0.003 0.000 0.208 266 L C 2.518 179.352 176.870 -0.060 0.000 1.077 266 L CA 1.516 56.318 54.840 -0.062 0.000 0.747 266 L CB -0.549 41.478 42.059 -0.053 0.000 0.896 266 L HN 0.336 nan 8.230 nan 0.000 0.432 267 E N -0.345 119.819 120.200 -0.059 0.000 2.085 267 E HA -0.294 4.054 4.350 -0.003 0.000 0.194 267 E C 2.083 178.652 176.600 -0.051 0.000 0.994 267 E CA 1.428 57.795 56.400 -0.054 0.000 0.801 267 E CB -0.070 29.599 29.700 -0.052 0.000 0.743 267 E HN 0.481 nan 8.360 nan 0.000 0.453 268 E N 0.490 120.665 120.200 -0.042 0.000 2.106 268 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 268 E C 2.146 178.789 176.600 0.072 0.000 0.984 268 E CA 0.338 56.733 56.400 -0.008 0.000 0.806 268 E CB 0.065 29.769 29.700 0.007 0.000 0.750 268 E HN 0.063 nan 8.360 nan 0.000 0.458 269 L N 1.577 122.817 121.223 0.028 0.000 2.042 269 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 269 L C 1.895 178.761 176.870 -0.007 0.000 1.076 269 L CA 1.896 56.751 54.840 0.026 0.000 0.749 269 L CB -0.238 41.792 42.059 -0.049 0.000 0.893 269 L HN -0.054 nan 8.230 nan 0.000 0.432 270 K N -0.579 119.787 120.400 -0.058 0.000 2.057 270 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 270 K C 2.155 178.708 176.600 -0.078 0.000 1.049 270 K CA 1.596 57.827 56.287 -0.094 0.000 0.931 270 K CB -0.165 32.283 32.500 -0.086 0.000 0.714 270 K HN 0.275 nan 8.250 nan 0.000 0.440 271 K N -0.044 120.305 120.400 -0.085 0.000 2.074 271 K HA -0.205 4.113 4.320 -0.003 0.000 0.209 271 K C 1.987 178.494 176.600 -0.155 0.000 1.048 271 K CA 1.754 57.959 56.287 -0.137 0.000 0.926 271 K CB -0.186 32.195 32.500 -0.199 0.000 0.713 271 K HN 0.299 nan 8.250 nan 0.000 0.444 272 H N -0.054 118.979 119.070 -0.062 0.000 2.389 272 H HA -0.001 4.553 4.556 -0.004 0.000 0.299 272 H C 1.681 176.977 175.328 -0.053 0.000 1.081 272 H CA 1.177 57.194 56.048 -0.051 0.000 1.345 272 H CB 0.132 29.863 29.762 -0.052 0.000 1.393 272 H HN 0.047 nan 8.280 nan 0.000 0.520 273 L N -0.764 120.476 121.223 0.029 0.000 2.492 273 L HA 0.136 4.474 4.340 -0.003 0.000 0.223 273 L C 1.054 177.903 176.870 -0.035 0.000 1.132 273 L CA 0.423 55.240 54.840 -0.037 0.000 0.850 273 L CB -0.064 41.880 42.059 -0.192 0.000 0.966 273 L HN 0.477 nan 8.230 nan 0.000 0.454 274 G N 1.401 110.179 108.800 -0.038 0.000 2.289 274 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.280 274 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.280 274 G C 0.367 175.241 174.900 -0.044 0.000 1.089 274 G CA 0.177 45.257 45.100 -0.033 0.000 0.939 274 G HN 0.283 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.527 120.570 -0.071 0.000 2.984 275 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 275 I CA 0.000 61.249 61.300 -0.084 0.000 1.566 275 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494