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 2ahb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTEIATTSGA RSVGLLSVGA YRPERVVTND EICQHIDSSD EWIYTATGIK DATA SEQUENCE TRRFAADDES AASMATEACR RALSNAGLSA ADIDGVIVTT NTHFLQTPPA DATA SEQUENCE APMVAASLGA KGILGFDLSA GCAGFGYALG AAADMIRGGG AATMLVVGTE DATA SEQUENCE KLSPTIDMYD AGNCFIFADG AAAVVVGETP FQGIGPTVAG SDGEQADAIR DATA SEQUENCE QDIDWITFAQ NPSGPRPFVR LEGPAVFRWA AFKMGDVGRR AMDAAGVRPD DATA SEQUENCE QIDVFVPHQA NSRINELLVK NLQLRPDAVV ANDIEHTGNT SAASIPLAMA DATA SEQUENCE ELLTTGAAKP GDLALLIGYG AGLSYAAQVV RMPK 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 T N 0.618 115.171 114.554 -0.001 0.000 2.888 2 T HA 0.411 4.760 4.350 -0.001 0.000 0.301 2 T C 0.110 174.809 174.700 -0.001 0.000 1.001 2 T CA 0.129 62.228 62.100 -0.001 0.000 1.147 2 T CB 0.904 69.771 68.868 -0.002 0.000 0.931 2 T HN 0.207 nan 8.240 nan 0.000 0.541 3 E N 3.012 123.211 120.200 -0.001 0.000 2.046 3 E HA 0.322 4.672 4.350 -0.001 0.000 0.279 3 E C -0.094 176.505 176.600 -0.001 0.000 0.989 3 E CA -0.482 55.918 56.400 -0.001 0.000 0.798 3 E CB 0.927 30.626 29.700 -0.001 0.000 1.086 3 E HN 0.643 nan 8.360 nan 0.000 0.399 4 I N 3.069 123.638 120.570 -0.001 0.000 2.598 4 I HA 0.019 4.189 4.170 -0.001 0.000 0.284 4 I C 0.843 176.960 176.117 -0.001 0.000 1.140 4 I CA -0.070 61.229 61.300 -0.001 0.000 1.420 4 I CB 0.539 38.538 38.000 -0.002 0.000 1.387 4 I HN 0.549 nan 8.210 nan 0.000 0.553 5 A N 5.557 128.377 122.820 -0.001 0.000 2.386 5 A HA 0.459 4.779 4.320 -0.001 0.000 0.246 5 A C 0.151 177.735 177.584 0.000 0.000 1.089 5 A CA 0.024 52.061 52.037 -0.000 0.000 0.790 5 A CB 0.234 19.233 19.000 -0.000 0.000 1.042 5 A HN 0.699 nan 8.150 nan 0.000 0.497 6 T N 0.891 115.445 114.554 0.000 0.000 2.841 6 T HA 0.511 4.861 4.350 -0.001 0.000 0.285 6 T C -0.025 174.676 174.700 0.001 0.000 0.991 6 T CA -0.198 61.902 62.100 0.001 0.000 0.966 6 T CB 1.365 70.233 68.868 0.001 0.000 0.962 6 T HN 0.819 nan 8.240 nan 0.000 0.438 7 T N 1.348 115.903 114.554 0.002 0.000 2.912 7 T HA 0.726 5.075 4.350 -0.001 0.000 0.280 7 T C -0.490 174.211 174.700 0.002 0.000 0.989 7 T CA -0.435 61.666 62.100 0.002 0.000 0.995 7 T CB 1.215 70.084 68.868 0.003 0.000 1.077 7 T HN 0.584 nan 8.240 nan 0.000 0.531 8 S N 0.008 115.708 115.700 0.001 0.000 2.541 8 S HA 0.762 5.232 4.470 -0.001 0.000 0.271 8 S C -0.281 174.319 174.600 -0.001 0.000 1.133 8 S CA -0.138 58.062 58.200 0.001 0.000 0.876 8 S CB 1.225 64.424 63.200 -0.001 0.000 1.105 8 S HN 1.133 nan 8.310 nan 0.000 0.470 9 G N 1.163 109.963 108.800 -0.000 0.000 3.251 9 G HA2 0.731 4.691 3.960 -0.001 0.000 0.248 9 G HA3 0.731 4.691 3.960 -0.001 0.000 0.248 9 G C -0.350 174.547 174.900 -0.005 0.000 1.320 9 G CA -0.291 44.808 45.100 -0.002 0.000 0.982 9 G HN 1.217 nan 8.290 nan 0.000 0.575 10 A N -0.286 122.529 122.820 -0.008 0.000 2.522 10 A HA 0.371 4.691 4.320 -0.001 0.000 0.256 10 A C 1.532 179.111 177.584 -0.009 0.000 1.086 10 A CA 0.158 52.188 52.037 -0.013 0.000 0.763 10 A CB 0.331 19.322 19.000 -0.014 0.000 1.024 10 A HN 0.615 nan 8.150 nan 0.000 0.502 11 R N 1.798 122.291 120.500 -0.012 0.000 2.090 11 R HA 0.002 4.341 4.340 -0.001 0.000 0.228 11 R C 0.329 176.628 176.300 -0.001 0.000 1.110 11 R CA 1.618 57.715 56.100 -0.005 0.000 0.973 11 R CB -0.026 30.270 30.300 -0.007 0.000 0.869 11 R HN 0.615 nan 8.270 nan 0.000 0.440 12 S N 0.346 116.040 115.700 -0.011 0.000 2.429 12 S HA 0.471 4.940 4.470 -0.001 0.000 0.302 12 S C -0.785 173.816 174.600 0.002 0.000 1.115 12 S CA -0.582 57.617 58.200 -0.002 0.000 1.095 12 S CB 1.485 64.671 63.200 -0.023 0.000 0.987 12 S HN 0.175 nan 8.310 nan 0.000 0.474 13 V N 0.617 120.542 119.914 0.017 0.000 3.102 13 V HA 1.116 5.235 4.120 -0.001 0.000 0.312 13 V C 0.066 176.178 176.094 0.031 0.000 1.135 13 V CA -0.623 61.688 62.300 0.018 0.000 1.022 13 V CB 1.608 33.438 31.823 0.011 0.000 1.056 13 V HN 0.919 nan 8.190 nan 0.000 0.436 14 G N 0.520 109.340 108.800 0.032 0.000 2.600 14 G HA2 0.545 4.504 3.960 -0.001 0.000 0.293 14 G HA3 0.545 4.504 3.960 -0.001 0.000 0.293 14 G C -1.665 173.261 174.900 0.042 0.000 1.408 14 G CA -1.152 43.974 45.100 0.043 0.000 0.782 14 G HN 0.951 nan 8.290 nan 0.000 0.482 15 L N 1.757 123.012 121.223 0.054 0.000 2.325 15 L HA 0.253 4.593 4.340 -0.001 0.000 0.284 15 L C 1.396 178.297 176.870 0.052 0.000 1.089 15 L CA -0.445 54.432 54.840 0.061 0.000 0.836 15 L CB 0.767 42.876 42.059 0.083 0.000 1.184 15 L HN 0.414 nan 8.230 nan 0.000 0.444 16 L N 2.045 123.294 121.223 0.043 0.000 2.240 16 L HA 0.014 4.353 4.340 -0.001 0.000 0.211 16 L C 0.950 177.842 176.870 0.036 0.000 1.106 16 L CA 0.598 55.460 54.840 0.036 0.000 0.793 16 L CB -0.179 41.897 42.059 0.027 0.000 0.927 16 L HN 0.841 nan 8.230 nan 0.000 0.446 17 S N -2.244 113.481 115.700 0.041 0.000 2.636 17 S HA 0.515 4.985 4.470 -0.001 0.000 0.266 17 S C -1.219 173.409 174.600 0.047 0.000 1.147 17 S CA -0.820 57.403 58.200 0.038 0.000 0.815 17 S CB 2.300 65.517 63.200 0.030 0.000 1.119 17 S HN -0.184 nan 8.310 nan 0.000 0.470 18 V N 0.072 120.009 119.914 0.038 0.000 2.841 18 V HA 0.891 5.010 4.120 -0.001 0.000 0.310 18 V C -0.147 175.963 176.094 0.027 0.000 1.090 18 V CA 0.495 62.816 62.300 0.036 0.000 0.930 18 V CB 1.641 33.477 31.823 0.021 0.000 1.014 18 V HN 1.726 nan 8.190 nan 0.000 0.425 19 G N 4.052 112.870 108.800 0.030 0.000 2.617 19 G HA2 0.862 4.822 3.960 -0.001 0.000 0.306 19 G HA3 0.862 4.822 3.960 -0.001 0.000 0.306 19 G C -1.006 173.917 174.900 0.040 0.000 1.360 19 G CA -0.118 45.003 45.100 0.034 0.000 0.983 19 G HN 1.422 nan 8.290 nan 0.000 0.496 20 A N 1.312 124.161 122.820 0.048 0.000 2.386 20 A HA 0.787 5.107 4.320 -0.001 0.000 0.311 20 A C -1.864 175.795 177.584 0.124 0.000 1.068 20 A CA -0.743 51.331 52.037 0.060 0.000 0.743 20 A CB 1.691 20.699 19.000 0.014 0.000 1.258 20 A HN 1.107 nan 8.150 nan 0.000 0.429 21 Y N 1.638 121.938 120.300 -0.001 0.000 2.326 21 Y HA 0.639 5.190 4.550 0.000 0.000 0.329 21 Y C -0.274 175.636 175.900 0.015 0.000 0.973 21 Y CA -0.468 57.637 58.100 0.008 0.000 1.162 21 Y CB 1.382 39.849 38.460 0.011 0.000 1.147 21 Y HN 0.700 nan 8.280 nan 0.000 0.456 22 R N 7.487 127.701 120.500 -0.477 0.000 2.360 22 R HA 0.398 4.737 4.340 -0.001 0.000 0.318 22 R C -2.613 173.351 176.300 -0.560 0.000 0.950 22 R CA -2.014 53.876 56.100 -0.351 0.000 0.837 22 R CB 1.122 31.320 30.300 -0.170 0.000 1.165 22 R HN 0.493 nan 8.270 nan 0.000 0.458 23 P HA -0.128 nan 4.420 nan 0.000 0.267 23 P C 0.009 177.226 177.300 -0.140 0.000 1.201 23 P CA 0.164 63.124 63.100 -0.233 0.000 0.775 23 P CB 0.972 32.685 31.700 0.022 0.000 0.854 24 E N 2.112 122.265 120.200 -0.078 0.000 2.031 24 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 24 E C 0.984 177.576 176.600 -0.013 0.000 0.994 24 E CA 0.403 56.777 56.400 -0.042 0.000 0.800 24 E CB 0.011 29.706 29.700 -0.008 0.000 0.752 24 E HN 0.331 nan 8.360 nan 0.000 0.447 25 R N 1.298 121.813 120.500 0.024 0.000 2.473 25 R HA 0.010 4.349 4.340 -0.001 0.000 0.315 25 R C -1.071 175.227 176.300 -0.003 0.000 0.972 25 R CA -0.207 55.909 56.100 0.026 0.000 1.047 25 R CB 0.375 30.719 30.300 0.074 0.000 0.932 25 R HN -0.032 nan 8.270 nan 0.000 0.411 26 V N 6.060 125.953 119.914 -0.036 0.000 2.465 26 V HA 0.235 4.355 4.120 -0.001 0.000 0.279 26 V C -0.091 175.932 176.094 -0.118 0.000 1.045 26 V CA -0.525 61.737 62.300 -0.063 0.000 0.938 26 V CB 1.695 33.487 31.823 -0.052 0.000 0.986 26 V HN 0.481 nan 8.190 nan 0.000 0.467 27 V N 4.396 124.190 119.914 -0.201 0.000 2.407 27 V HA 0.405 4.524 4.120 -0.001 0.000 0.291 27 V C 0.458 176.438 176.094 -0.190 0.000 1.018 27 V CA -0.567 61.553 62.300 -0.300 0.000 0.842 27 V CB 1.947 33.320 31.823 -0.750 0.000 0.996 27 V HN 1.027 nan 8.190 nan 0.000 0.426 28 T N 1.103 115.588 114.554 -0.116 0.000 2.828 28 T HA 0.186 4.536 4.350 -0.001 0.000 0.290 28 T C 1.124 175.795 174.700 -0.048 0.000 1.019 28 T CA -0.506 61.559 62.100 -0.059 0.000 1.031 28 T CB 0.743 69.589 68.868 -0.036 0.000 1.001 28 T HN 0.474 nan 8.240 nan 0.000 0.531 29 N N 1.033 119.724 118.700 -0.015 0.000 2.104 29 N HA -0.129 4.611 4.740 -0.001 0.000 0.190 29 N C 1.426 176.951 175.510 0.024 0.000 1.024 29 N CA 1.197 54.255 53.050 0.013 0.000 0.853 29 N CB -0.466 38.020 38.487 -0.003 0.000 1.008 29 N HN 0.650 nan 8.380 nan 0.000 0.424 30 D N 0.861 121.269 120.400 0.013 0.000 2.218 30 D HA -0.131 4.508 4.640 -0.001 0.000 0.204 30 D C 1.587 177.910 176.300 0.038 0.000 0.976 30 D CA 0.642 54.658 54.000 0.027 0.000 0.853 30 D CB 0.054 40.862 40.800 0.015 0.000 0.939 30 D HN 0.456 nan 8.370 nan 0.000 0.481 31 E N -0.238 119.969 120.200 0.011 0.000 2.204 31 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 31 E C 1.609 178.230 176.600 0.036 0.000 0.989 31 E CA 0.473 56.880 56.400 0.011 0.000 0.824 31 E CB 0.315 29.983 29.700 -0.052 0.000 0.756 31 E HN 0.163 nan 8.360 nan 0.000 0.477 32 I N -0.380 120.201 120.570 0.018 0.000 3.854 32 I HA -0.034 4.135 4.170 -0.001 0.000 0.312 32 I C 1.416 177.561 176.117 0.047 0.000 1.273 32 I CA 0.283 61.589 61.300 0.009 0.000 1.298 32 I CB 0.053 38.077 38.000 0.040 0.000 1.071 32 I HN 0.153 nan 8.210 nan 0.000 0.428 33 C N 1.454 120.816 119.300 0.104 0.000 2.548 33 C HA 0.220 4.680 4.460 -0.001 0.000 0.297 33 C C 2.098 177.175 174.990 0.144 0.000 1.422 33 C CA -0.230 58.867 59.018 0.131 0.000 1.785 33 C CB -1.244 26.568 27.740 0.121 0.000 2.593 33 C HN 0.467 nan 8.230 nan 0.000 0.545 34 Q N -0.489 119.439 119.800 0.213 0.000 2.398 34 Q HA -0.042 4.298 4.340 -0.001 0.000 0.204 34 Q C 0.759 176.787 176.000 0.047 0.000 0.932 34 Q CA 1.260 57.130 55.803 0.112 0.000 0.916 34 Q CB 0.013 28.792 28.738 0.067 0.000 1.024 34 Q HN 0.833 nan 8.270 nan 0.000 0.504 35 H N -0.740 118.332 119.070 0.002 0.000 2.539 35 H HA 0.270 4.826 4.556 -0.001 0.000 0.269 35 H C -0.296 175.118 175.328 0.144 0.000 0.980 35 H CA 0.124 56.204 56.048 0.054 0.000 1.152 35 H CB 0.589 30.185 29.762 -0.276 0.000 1.407 35 H HN 0.077 nan 8.280 nan 0.000 0.564 36 I N 0.187 120.879 120.570 0.204 0.000 2.828 36 I HA 0.143 4.312 4.170 -0.001 0.000 0.302 36 I C -0.383 175.804 176.117 0.116 0.000 1.101 36 I CA -0.847 60.553 61.300 0.166 0.000 1.031 36 I CB 2.420 40.519 38.000 0.165 0.000 1.231 36 I HN 0.001 nan 8.210 nan 0.000 0.427 37 D N 2.676 123.134 120.400 0.095 0.000 3.139 37 D HA 0.149 4.788 4.640 -0.001 0.000 0.268 37 D C 0.147 176.486 176.300 0.065 0.000 1.322 37 D CA 0.282 54.323 54.000 0.067 0.000 0.940 37 D CB 0.973 41.803 40.800 0.050 0.000 1.050 37 D HN 0.324 nan 8.370 nan 0.000 0.503 38 S N -0.194 115.554 115.700 0.080 0.000 2.651 38 S HA 0.315 4.784 4.470 -0.001 0.000 0.291 38 S C 0.094 174.738 174.600 0.073 0.000 1.141 38 S CA -0.508 57.744 58.200 0.087 0.000 1.027 38 S CB 1.750 65.024 63.200 0.122 0.000 1.043 38 S HN 0.136 nan 8.310 nan 0.000 0.530 39 S N 1.575 117.329 115.700 0.089 0.000 2.533 39 S HA 0.071 4.540 4.470 -0.001 0.000 0.282 39 S C 0.867 175.521 174.600 0.090 0.000 1.304 39 S CA -0.066 58.187 58.200 0.088 0.000 1.063 39 S CB 0.419 63.679 63.200 0.099 0.000 0.881 39 S HN 0.829 nan 8.310 nan 0.000 0.493 40 D N 3.396 123.829 120.400 0.054 0.000 2.117 40 D HA -0.111 4.529 4.640 -0.001 0.000 0.197 40 D C 1.670 178.001 176.300 0.052 0.000 0.987 40 D CA 1.717 55.735 54.000 0.030 0.000 0.829 40 D CB 0.107 40.917 40.800 0.016 0.000 0.961 40 D HN 0.816 nan 8.370 nan 0.000 0.460 41 E N -0.473 119.782 120.200 0.093 0.000 2.150 41 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 41 E C 1.881 178.618 176.600 0.228 0.000 0.985 41 E CA 0.365 56.853 56.400 0.147 0.000 0.814 41 E CB -0.325 29.455 29.700 0.133 0.000 0.752 41 E HN 0.545 nan 8.360 nan 0.000 0.466 42 W N 1.514 122.788 121.300 -0.043 0.000 2.358 42 W HA -0.225 4.435 4.660 -0.000 0.000 0.303 42 W C 1.608 178.036 176.519 -0.152 0.000 1.208 42 W CA 0.575 57.871 57.345 -0.083 0.000 1.274 42 W CB 0.115 29.519 29.460 -0.093 0.000 1.138 42 W HN 0.028 nan 8.180 nan 0.000 0.515 43 I N 0.462 120.876 120.570 -0.259 0.000 2.127 43 I HA -0.338 3.831 4.170 -0.001 0.000 0.241 43 I C 2.316 178.219 176.117 -0.356 0.000 1.075 43 I CA 1.712 62.674 61.300 -0.563 0.000 1.334 43 I CB -2.017 35.681 38.000 -0.504 0.000 1.040 43 I HN 0.110 nan 8.210 nan 0.000 0.405 44 Y N 2.121 122.271 120.300 -0.249 0.000 2.181 44 Y HA -0.247 4.302 4.550 -0.001 0.000 0.288 44 Y C 2.725 178.512 175.900 -0.188 0.000 1.146 44 Y CA 2.261 60.251 58.100 -0.184 0.000 1.164 44 Y CB -0.689 37.703 38.460 -0.114 0.000 0.982 44 Y HN 0.125 nan 8.280 nan 0.000 0.515 45 T N 0.523 114.915 114.554 -0.271 0.000 2.777 45 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 45 T C 2.079 176.500 174.700 -0.464 0.000 1.040 45 T CA 1.465 63.377 62.100 -0.314 0.000 1.141 45 T CB -0.663 68.240 68.868 0.057 0.000 0.868 45 T HN 0.472 nan 8.240 nan 0.000 0.444 46 A N 1.409 123.801 122.820 -0.713 0.000 1.898 46 A HA 0.003 4.323 4.320 -0.001 0.000 0.214 46 A C 2.527 179.819 177.584 -0.487 0.000 1.183 46 A CA 1.795 53.365 52.037 -0.778 0.000 0.622 46 A CB -0.652 17.561 19.000 -1.311 0.000 0.824 46 A HN 0.581 nan 8.150 nan 0.000 0.444 47 T N -6.111 108.190 114.554 -0.421 0.000 2.969 47 T HA 0.430 4.780 4.350 -0.001 0.000 0.250 47 T C 1.388 175.929 174.700 -0.264 0.000 1.021 47 T CA 1.159 63.096 62.100 -0.271 0.000 1.003 47 T CB 0.476 69.301 68.868 -0.073 0.000 1.040 47 T HN 1.717 nan 8.240 nan 0.000 0.492 48 G N 1.536 110.125 108.800 -0.351 0.000 2.175 48 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.244 48 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.244 48 G C -0.029 174.822 174.900 -0.082 0.000 0.982 48 G CA 0.038 44.924 45.100 -0.356 0.000 0.641 48 G HN 0.660 nan 8.290 nan 0.000 0.527 49 I N 0.388 120.935 120.570 -0.038 0.000 2.365 49 I HA 0.364 4.534 4.170 -0.001 0.000 0.291 49 I C 1.268 177.419 176.117 0.055 0.000 1.004 49 I CA -0.320 60.987 61.300 0.011 0.000 1.311 49 I CB 1.480 39.504 38.000 0.041 0.000 1.401 49 I HN 0.018 nan 8.210 nan 0.000 0.491 50 K N 2.579 122.950 120.400 -0.048 0.000 2.312 50 K HA 0.174 4.494 4.320 -0.001 0.000 0.206 50 K C 0.400 176.983 176.600 -0.027 0.000 1.121 50 K CA 0.547 56.784 56.287 -0.084 0.000 0.923 50 K CB 0.733 33.079 32.500 -0.256 0.000 1.162 50 K HN 0.813 nan 8.250 nan 0.000 0.478 51 T N -0.100 114.450 114.554 -0.006 0.000 2.841 51 T HA 0.542 4.892 4.350 -0.001 0.000 0.296 51 T C -1.283 173.443 174.700 0.044 0.000 1.166 51 T CA -1.098 61.031 62.100 0.049 0.000 1.007 51 T CB 2.466 71.416 68.868 0.136 0.000 1.253 51 T HN 0.096 nan 8.240 nan 0.000 0.511 52 R N 0.200 120.705 120.500 0.009 0.000 2.799 52 R HA 0.610 4.949 4.340 -0.001 0.000 0.270 52 R C -1.525 174.789 176.300 0.023 0.000 1.010 52 R CA -0.972 55.156 56.100 0.048 0.000 0.916 52 R CB 1.075 31.439 30.300 0.107 0.000 1.228 52 R HN 0.628 nan 8.270 nan 0.000 0.469 53 R N 1.007 121.577 120.500 0.117 0.000 2.407 53 R HA 0.521 4.861 4.340 -0.001 0.000 0.303 53 R C -0.806 175.730 176.300 0.393 0.000 0.981 53 R CA -0.692 55.489 56.100 0.135 0.000 0.905 53 R CB 0.513 30.854 30.300 0.068 0.000 1.099 53 R HN 0.419 nan 8.270 nan 0.000 0.459 54 F N 0.427 120.397 119.950 0.034 0.000 2.482 54 F HA 0.492 5.018 4.527 -0.000 0.000 0.331 54 F C 0.624 176.458 175.800 0.055 0.000 1.115 54 F CA -1.783 56.249 58.000 0.053 0.000 0.955 54 F CB 1.642 40.672 39.000 0.051 0.000 1.136 54 F HN 0.570 nan 8.300 nan 0.000 0.452 55 A N 2.213 125.145 122.820 0.187 0.000 2.366 55 A HA 0.688 5.007 4.320 -0.001 0.000 0.249 55 A C 0.159 177.825 177.584 0.136 0.000 1.084 55 A CA 0.047 52.175 52.037 0.151 0.000 0.794 55 A CB 0.053 19.135 19.000 0.136 0.000 1.034 55 A HN 0.940 nan 8.150 nan 0.000 0.491 56 A N 0.301 123.198 122.820 0.128 0.000 2.296 56 A HA 0.379 4.698 4.320 -0.001 0.000 0.264 56 A C 0.805 178.438 177.584 0.083 0.000 1.097 56 A CA 0.053 52.152 52.037 0.104 0.000 0.811 56 A CB 0.035 19.092 19.000 0.095 0.000 1.072 56 A HN 0.825 nan 8.150 nan 0.000 0.495 57 D N 0.150 120.589 120.400 0.066 0.000 2.178 57 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 57 D C 0.778 177.106 176.300 0.046 0.000 0.980 57 D CA 1.698 55.726 54.000 0.048 0.000 0.842 57 D CB -0.146 40.677 40.800 0.038 0.000 0.948 57 D HN 0.740 nan 8.370 nan 0.000 0.472 58 D N 0.491 120.921 120.400 0.051 0.000 2.349 58 D HA -0.045 4.595 4.640 -0.001 0.000 0.224 58 D C 0.270 176.601 176.300 0.052 0.000 1.029 58 D CA 0.188 54.215 54.000 0.044 0.000 0.879 58 D CB -0.206 40.618 40.800 0.040 0.000 0.906 58 D HN 0.210 nan 8.370 nan 0.000 0.528 59 E N -0.150 120.091 120.200 0.069 0.000 2.222 59 E HA 0.526 4.875 4.350 -0.001 0.000 0.267 59 E C -0.302 176.351 176.600 0.088 0.000 0.963 59 E CA -0.810 55.637 56.400 0.079 0.000 0.837 59 E CB 1.744 31.515 29.700 0.119 0.000 1.183 59 E HN 0.197 nan 8.360 nan 0.000 0.403 60 S N -0.441 115.308 115.700 0.083 0.000 2.720 60 S HA 0.580 5.050 4.470 -0.001 0.000 0.287 60 S C 0.609 175.256 174.600 0.078 0.000 1.168 60 S CA -0.267 57.996 58.200 0.105 0.000 0.832 60 S CB 1.149 64.413 63.200 0.107 0.000 1.166 60 S HN 0.514 nan 8.310 nan 0.000 0.493 61 A N 0.851 123.712 122.820 0.068 0.000 1.908 61 A HA 0.201 4.521 4.320 -0.001 0.000 0.218 61 A C 2.312 179.897 177.584 0.001 0.000 1.181 61 A CA 2.211 54.261 52.037 0.021 0.000 0.627 61 A CB -1.708 17.272 19.000 -0.035 0.000 0.818 61 A HN 1.483 nan 8.150 nan 0.000 0.445 62 A N 0.266 123.094 122.820 0.013 0.000 1.877 62 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 62 A C 2.558 180.116 177.584 -0.044 0.000 1.186 62 A CA 2.474 54.490 52.037 -0.036 0.000 0.620 62 A CB -1.091 17.903 19.000 -0.011 0.000 0.822 62 A HN 1.070 nan 8.150 nan 0.000 0.443 63 S N -0.353 115.330 115.700 -0.029 0.000 2.399 63 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 63 S C 2.013 176.520 174.600 -0.155 0.000 1.022 63 S CA 1.747 59.904 58.200 -0.073 0.000 0.983 63 S CB -0.599 62.574 63.200 -0.046 0.000 0.803 63 S HN 0.501 nan 8.310 nan 0.000 0.480 64 M N 1.293 120.826 119.600 -0.111 0.000 2.200 64 M HA 0.095 4.574 4.480 -0.001 0.000 0.265 64 M C 2.760 178.984 176.300 -0.127 0.000 1.066 64 M CA 1.265 56.465 55.300 -0.165 0.000 1.127 64 M CB -0.733 31.921 32.600 0.090 0.000 1.379 64 M HN 0.559 nan 8.290 nan 0.000 0.420 65 A N 0.293 123.073 122.820 -0.067 0.000 1.902 65 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 65 A C 2.201 179.740 177.584 -0.074 0.000 1.181 65 A CA 2.219 54.227 52.037 -0.049 0.000 0.623 65 A CB -1.143 17.826 19.000 -0.052 0.000 0.818 65 A HN 0.421 nan 8.150 nan 0.000 0.443 66 T N -0.386 114.108 114.554 -0.100 0.000 2.684 66 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 66 T C 1.930 176.561 174.700 -0.115 0.000 1.036 66 T CA 1.859 63.901 62.100 -0.097 0.000 1.148 66 T CB -0.258 68.553 68.868 -0.095 0.000 0.863 66 T HN 0.647 nan 8.240 nan 0.000 0.436 67 E N 1.421 121.499 120.200 -0.203 0.000 2.077 67 E HA -0.028 4.321 4.350 -0.001 0.000 0.193 67 E C 2.218 178.760 176.600 -0.095 0.000 0.989 67 E CA 1.353 57.618 56.400 -0.225 0.000 0.800 67 E CB -0.603 28.756 29.700 -0.569 0.000 0.746 67 E HN 0.427 nan 8.360 nan 0.000 0.452 68 A N -0.084 122.700 122.820 -0.061 0.000 1.908 68 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 68 A C 2.578 180.171 177.584 0.014 0.000 1.181 68 A CA 1.601 53.657 52.037 0.032 0.000 0.627 68 A CB -1.072 17.959 19.000 0.052 0.000 0.818 68 A HN 0.514 nan 8.150 nan 0.000 0.445 69 C N -1.071 118.222 119.300 -0.011 0.000 2.446 69 C HA -0.061 4.399 4.460 -0.001 0.000 0.277 69 C C 2.848 177.833 174.990 -0.008 0.000 1.275 69 C CA 0.966 59.979 59.018 -0.009 0.000 1.727 69 C CB -1.324 26.402 27.740 -0.024 0.000 2.010 69 C HN 0.605 nan 8.230 nan 0.000 0.486 70 R N 0.655 121.145 120.500 -0.018 0.000 2.083 70 R HA -0.134 4.206 4.340 -0.001 0.000 0.237 70 R C 2.423 178.725 176.300 0.004 0.000 1.137 70 R CA 1.450 57.543 56.100 -0.011 0.000 0.951 70 R CB -0.339 29.949 30.300 -0.020 0.000 0.851 70 R HN 0.604 nan 8.270 nan 0.000 0.434 71 R N 0.220 120.729 120.500 0.015 0.000 2.092 71 R HA -0.049 4.291 4.340 -0.001 0.000 0.231 71 R C 2.361 178.676 176.300 0.025 0.000 1.119 71 R CA 1.254 57.371 56.100 0.028 0.000 0.970 71 R CB -0.355 29.975 30.300 0.050 0.000 0.864 71 R HN 0.215 nan 8.270 nan 0.000 0.440 72 A N 1.178 124.013 122.820 0.024 0.000 1.902 72 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 72 A C 2.023 179.618 177.584 0.019 0.000 1.181 72 A CA 1.130 53.182 52.037 0.025 0.000 0.623 72 A CB -0.323 18.695 19.000 0.029 0.000 0.818 72 A HN 0.076 nan 8.150 nan 0.000 0.443 73 L N -0.292 120.938 121.223 0.012 0.000 2.017 73 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 73 L C 2.859 179.735 176.870 0.010 0.000 1.073 73 L CA 2.208 57.053 54.840 0.008 0.000 0.745 73 L CB -1.057 41.003 42.059 0.001 0.000 0.894 73 L HN 0.447 nan 8.230 nan 0.000 0.432 74 S N -0.393 115.313 115.700 0.011 0.000 2.356 74 S HA -0.214 4.256 4.470 -0.001 0.000 0.223 74 S C 1.793 176.401 174.600 0.014 0.000 1.032 74 S CA 1.817 60.024 58.200 0.012 0.000 1.005 74 S CB -0.436 62.772 63.200 0.014 0.000 0.867 74 S HN 0.603 nan 8.310 nan 0.000 0.449 75 N N 0.686 119.396 118.700 0.016 0.000 2.364 75 N HA -0.002 4.737 4.740 -0.001 0.000 0.183 75 N C 1.424 176.945 175.510 0.017 0.000 1.022 75 N CA 0.801 53.862 53.050 0.017 0.000 0.883 75 N CB -0.156 38.343 38.487 0.020 0.000 0.965 75 N HN 0.500 nan 8.380 nan 0.000 0.438 76 A N 0.343 123.174 122.820 0.017 0.000 2.308 76 A HA 0.387 4.707 4.320 -0.001 0.000 0.217 76 A C 1.379 178.971 177.584 0.013 0.000 1.216 76 A CA 0.368 52.415 52.037 0.017 0.000 0.864 76 A CB -0.021 18.990 19.000 0.017 0.000 0.902 76 A HN 0.226 nan 8.150 nan 0.000 0.499 77 G N -0.395 108.412 108.800 0.011 0.000 2.273 77 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.280 77 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.280 77 G C -0.109 174.796 174.900 0.007 0.000 1.047 77 G CA 0.783 45.888 45.100 0.009 0.000 0.869 77 G HN 0.496 nan 8.290 nan 0.000 0.502 78 L N -0.864 120.363 121.223 0.006 0.000 2.283 78 L HA 0.857 5.197 4.340 -0.001 0.000 0.259 78 L C 0.455 177.326 176.870 0.002 0.000 1.027 78 L CA -0.941 53.901 54.840 0.004 0.000 0.828 78 L CB 2.181 44.242 42.059 0.004 0.000 1.380 78 L HN 0.215 nan 8.230 nan 0.000 0.425 79 S N -0.663 115.037 115.700 -0.001 0.000 2.648 79 S HA 0.611 5.080 4.470 -0.001 0.000 0.305 79 S C 0.793 175.389 174.600 -0.006 0.000 1.094 79 S CA 0.141 58.340 58.200 -0.003 0.000 0.983 79 S CB 1.830 65.028 63.200 -0.003 0.000 1.101 79 S HN 0.683 nan 8.310 nan 0.000 0.514 80 A N 2.037 124.852 122.820 -0.008 0.000 2.024 80 A HA 0.102 4.422 4.320 -0.001 0.000 0.220 80 A C 2.107 179.684 177.584 -0.011 0.000 1.164 80 A CA 1.932 53.962 52.037 -0.011 0.000 0.643 80 A CB -1.219 17.772 19.000 -0.014 0.000 0.806 80 A HN 1.166 nan 8.150 nan 0.000 0.451 81 A N -0.429 122.386 122.820 -0.008 0.000 2.119 81 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 81 A C 1.493 179.072 177.584 -0.007 0.000 1.153 81 A CA 1.369 53.402 52.037 -0.007 0.000 0.692 81 A CB -0.284 18.713 19.000 -0.006 0.000 0.799 81 A HN 0.477 nan 8.150 nan 0.000 0.458 82 D N -0.208 120.188 120.400 -0.007 0.000 2.347 82 D HA 0.050 4.690 4.640 -0.001 0.000 0.213 82 D C 0.195 176.490 176.300 -0.008 0.000 0.985 82 D CA 0.343 54.340 54.000 -0.006 0.000 0.879 82 D CB 0.142 40.940 40.800 -0.004 0.000 0.919 82 D HN 0.239 nan 8.370 nan 0.000 0.526 83 I N 1.837 122.400 120.570 -0.011 0.000 2.365 83 I HA 0.040 4.210 4.170 -0.001 0.000 0.291 83 I C 1.039 177.146 176.117 -0.017 0.000 1.004 83 I CA -0.149 61.141 61.300 -0.016 0.000 1.311 83 I CB 1.322 39.310 38.000 -0.021 0.000 1.401 83 I HN -0.219 nan 8.210 nan 0.000 0.491 84 D N 4.132 124.522 120.400 -0.017 0.000 2.366 84 D HA 0.225 4.864 4.640 -0.001 0.000 0.205 84 D C 0.915 177.203 176.300 -0.020 0.000 1.022 84 D CA 0.500 54.491 54.000 -0.014 0.000 0.868 84 D CB 1.444 42.238 40.800 -0.009 0.000 0.953 84 D HN 0.714 nan 8.370 nan 0.000 0.514 85 G N 0.002 108.781 108.800 -0.035 0.000 2.667 85 G HA2 0.426 4.386 3.960 -0.001 0.000 0.294 85 G HA3 0.426 4.386 3.960 -0.001 0.000 0.294 85 G C -2.047 172.797 174.900 -0.093 0.000 1.467 85 G CA -0.458 44.609 45.100 -0.056 0.000 0.852 85 G HN -0.005 nan 8.290 nan 0.000 0.521 86 V N 1.728 121.559 119.914 -0.138 0.000 2.638 86 V HA 0.774 4.893 4.120 -0.001 0.000 0.306 86 V C -0.965 174.943 176.094 -0.309 0.000 1.052 86 V CA -0.918 61.279 62.300 -0.172 0.000 0.885 86 V CB 1.514 33.265 31.823 -0.121 0.000 0.999 86 V HN 0.668 nan 8.190 nan 0.000 0.424 87 I N 6.641 127.008 120.570 -0.338 0.000 2.389 87 I HA 0.485 4.655 4.170 -0.001 0.000 0.288 87 I C -0.678 175.285 176.117 -0.255 0.000 0.999 87 I CA -0.876 60.124 61.300 -0.499 0.000 1.129 87 I CB 2.048 39.722 38.000 -0.542 0.000 1.288 87 I HN 0.306 nan 8.210 nan 0.000 0.444 88 V N 4.891 124.677 119.914 -0.214 0.000 2.347 88 V HA 0.311 4.431 4.120 -0.001 0.000 0.280 88 V C 0.193 176.254 176.094 -0.054 0.000 1.021 88 V CA -0.390 61.844 62.300 -0.110 0.000 0.847 88 V CB 1.560 33.306 31.823 -0.128 0.000 0.990 88 V HN 0.746 nan 8.190 nan 0.000 0.444 89 T N 3.908 118.464 114.554 0.004 0.000 2.779 89 T HA 0.678 5.027 4.350 -0.001 0.000 0.280 89 T C -0.405 174.324 174.700 0.048 0.000 0.987 89 T CA -0.011 62.118 62.100 0.049 0.000 0.966 89 T CB 1.190 70.120 68.868 0.104 0.000 0.933 89 T HN 0.946 nan 8.240 nan 0.000 0.442 90 T N 3.221 117.791 114.554 0.026 0.000 2.693 90 T HA 0.443 4.792 4.350 -0.001 0.000 0.304 90 T C -0.786 173.907 174.700 -0.012 0.000 1.471 90 T CA -0.650 61.452 62.100 0.003 0.000 0.993 90 T CB 1.109 69.953 68.868 -0.039 0.000 1.554 90 T HN 0.553 nan 8.240 nan 0.000 0.496 91 N N 0.327 118.997 118.700 -0.049 0.000 2.081 91 N HA 0.123 4.863 4.740 -0.001 0.000 0.230 91 N C 0.019 175.442 175.510 -0.143 0.000 1.351 91 N CA 0.244 53.257 53.050 -0.062 0.000 0.840 91 N CB 1.263 39.719 38.487 -0.051 0.000 1.189 91 N HN 0.734 nan 8.380 nan 0.000 0.503 92 T N -2.567 111.834 114.554 -0.256 0.000 3.415 92 T HA 0.139 4.488 4.350 -0.001 0.000 0.282 92 T C -0.274 173.822 174.700 -1.008 0.000 1.007 92 T CA -0.356 61.342 62.100 -0.671 0.000 0.958 92 T CB -0.416 68.200 68.868 -0.420 0.000 1.171 92 T HN 0.109 nan 8.240 nan 0.000 0.500 93 H N 0.945 119.634 119.070 -0.636 0.000 2.761 93 H HA 0.290 4.846 4.556 -0.001 0.000 0.284 93 H C -0.614 174.451 175.328 -0.440 0.000 1.105 93 H CA -0.949 54.832 56.048 -0.445 0.000 1.352 93 H CB 0.213 29.856 29.762 -0.199 0.000 1.423 93 H HN 0.355 nan 8.280 nan 0.000 0.464 94 F N 5.293 125.100 119.950 -0.238 0.000 2.740 94 F HA 0.093 4.620 4.527 -0.001 0.000 0.294 94 F C -0.338 175.215 175.800 -0.412 0.000 1.225 94 F CA -0.194 57.635 58.000 -0.285 0.000 1.426 94 F CB -0.015 38.834 39.000 -0.252 0.000 1.021 94 F HN 0.290 nan 8.300 nan 0.000 0.508 95 L N 0.540 121.513 121.223 -0.418 0.000 2.410 95 L HA 0.342 4.681 4.340 -0.001 0.000 0.270 95 L C 0.923 177.686 176.870 -0.178 0.000 0.983 95 L CA -0.456 54.182 54.840 -0.337 0.000 0.822 95 L CB 1.831 43.615 42.059 -0.458 0.000 1.285 95 L HN -0.059 nan 8.230 nan 0.000 0.409 96 Q N 0.766 120.511 119.800 -0.091 0.000 2.170 96 Q HA 0.045 4.384 4.340 -0.001 0.000 0.203 96 Q C 0.271 176.282 176.000 0.017 0.000 0.976 96 Q CA 0.805 56.601 55.803 -0.013 0.000 0.858 96 Q CB 0.233 28.969 28.738 -0.003 0.000 0.907 96 Q HN 0.706 nan 8.270 nan 0.000 0.433 97 T N 0.008 114.564 114.554 0.003 0.000 2.907 97 T HA 0.325 4.675 4.350 -0.001 0.000 0.344 97 T C -2.814 171.902 174.700 0.027 0.000 1.675 97 T CA -1.147 60.977 62.100 0.041 0.000 1.076 97 T CB 1.732 70.616 68.868 0.027 0.000 1.483 97 T HN -0.111 nan 8.240 nan 0.000 0.487 98 P HA 0.424 nan 4.420 nan 0.000 0.274 98 P C -2.720 174.684 177.300 0.174 0.000 1.246 98 P CA -1.225 61.926 63.100 0.086 0.000 0.795 98 P CB -0.177 31.558 31.700 0.060 0.000 1.006 99 P HA 0.048 nan 4.420 nan 0.000 0.272 99 P C 0.313 177.543 177.300 -0.117 0.000 1.240 99 P CA -0.109 63.012 63.100 0.035 0.000 0.791 99 P CB 0.560 32.275 31.700 0.024 0.000 0.978 100 A N 1.693 124.245 122.820 -0.447 0.000 1.970 100 A HA 0.047 4.366 4.320 -0.001 0.000 0.216 100 A C 2.269 179.726 177.584 -0.212 0.000 1.170 100 A CA 1.587 53.335 52.037 -0.482 0.000 0.645 100 A CB -1.543 17.026 19.000 -0.719 0.000 0.816 100 A HN 0.575 nan 8.150 nan 0.000 0.447 101 A N 0.810 123.533 122.820 -0.162 0.000 1.884 101 A HA -0.133 4.187 4.320 -0.001 0.000 0.219 101 A C 0.264 177.801 177.584 -0.078 0.000 1.197 101 A CA 2.178 54.146 52.037 -0.116 0.000 0.637 101 A CB -1.822 17.113 19.000 -0.108 0.000 0.827 101 A HN 0.448 nan 8.150 nan 0.000 0.450 102 P HA -0.153 nan 4.420 nan 0.000 0.215 102 P C 1.697 178.978 177.300 -0.033 0.000 1.153 102 P CA 1.474 64.556 63.100 -0.029 0.000 0.853 102 P CB -0.206 31.489 31.700 -0.010 0.000 0.788 103 M N -1.332 118.246 119.600 -0.037 0.000 2.086 103 M HA -0.134 4.345 4.480 -0.001 0.000 0.261 103 M C 1.979 178.254 176.300 -0.041 0.000 1.067 103 M CA 1.626 56.908 55.300 -0.030 0.000 1.116 103 M CB -1.070 31.519 32.600 -0.020 0.000 1.348 103 M HN -0.201 nan 8.290 nan 0.000 0.407 104 V N 0.443 120.320 119.914 -0.061 0.000 2.407 104 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 104 V C 2.647 178.710 176.094 -0.052 0.000 1.055 104 V CA 1.938 64.200 62.300 -0.063 0.000 1.049 104 V CB -1.208 30.567 31.823 -0.080 0.000 0.662 104 V HN 0.515 nan 8.190 nan 0.000 0.455 105 A N 0.004 122.794 122.820 -0.050 0.000 1.902 105 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 105 A C 2.430 179.995 177.584 -0.031 0.000 1.181 105 A CA 2.022 54.035 52.037 -0.041 0.000 0.623 105 A CB -0.737 18.239 19.000 -0.039 0.000 0.818 105 A HN 0.552 nan 8.150 nan 0.000 0.443 106 A N -0.511 122.293 122.820 -0.027 0.000 1.877 106 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 106 A C 2.433 180.005 177.584 -0.021 0.000 1.186 106 A CA 2.041 54.066 52.037 -0.020 0.000 0.620 106 A CB -0.935 18.056 19.000 -0.016 0.000 0.822 106 A HN 0.450 nan 8.150 nan 0.000 0.443 107 S N -0.064 115.621 115.700 -0.026 0.000 2.383 107 S HA -0.085 4.385 4.470 -0.001 0.000 0.229 107 S C 1.648 176.231 174.600 -0.029 0.000 1.030 107 S CA 1.431 59.615 58.200 -0.028 0.000 1.002 107 S CB -0.410 62.769 63.200 -0.035 0.000 0.829 107 S HN 0.500 nan 8.310 nan 0.000 0.467 108 L N 0.371 121.575 121.223 -0.031 0.000 2.478 108 L HA 0.137 4.477 4.340 -0.001 0.000 0.223 108 L C 1.871 178.728 176.870 -0.021 0.000 1.140 108 L CA 0.570 55.393 54.840 -0.028 0.000 0.842 108 L CB -0.552 41.489 42.059 -0.031 0.000 0.953 108 L HN 0.535 nan 8.230 nan 0.000 0.452 109 G N -0.162 108.627 108.800 -0.019 0.000 2.175 109 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.244 109 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.244 109 G C 0.492 175.383 174.900 -0.015 0.000 0.982 109 G CA 0.027 45.118 45.100 -0.015 0.000 0.641 109 G HN 0.439 nan 8.290 nan 0.000 0.527 110 A N 1.104 123.913 122.820 -0.018 0.000 3.063 110 A HA 0.537 4.857 4.320 -0.001 0.000 0.263 110 A C 0.930 178.505 177.584 -0.016 0.000 1.736 110 A CA 0.031 52.057 52.037 -0.018 0.000 1.408 110 A CB -0.063 18.923 19.000 -0.023 0.000 1.108 110 A HN 0.234 nan 8.150 nan 0.000 0.621 111 K N 0.440 120.832 120.400 -0.013 0.000 2.511 111 K HA 0.150 4.470 4.320 -0.001 0.000 0.280 111 K C 1.366 177.960 176.600 -0.009 0.000 1.008 111 K CA 0.938 57.219 56.287 -0.010 0.000 1.050 111 K CB -0.014 32.481 32.500 -0.008 0.000 0.889 111 K HN 1.151 nan 8.250 nan 0.000 0.484 112 G N 2.034 110.830 108.800 -0.008 0.000 2.196 112 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.268 112 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.268 112 G C 0.467 175.364 174.900 -0.004 0.000 0.975 112 G CA 0.738 45.836 45.100 -0.005 0.000 0.648 112 G HN 0.772 nan 8.290 nan 0.000 0.538 113 I N 0.005 120.570 120.570 -0.009 0.000 2.892 113 I HA 0.533 4.703 4.170 -0.001 0.000 0.287 113 I C 1.183 177.296 176.117 -0.007 0.000 1.205 113 I CA -1.059 60.235 61.300 -0.010 0.000 1.409 113 I CB 0.427 38.415 38.000 -0.019 0.000 1.367 113 I HN 0.275 nan 8.210 nan 0.000 0.597 114 L N 3.955 125.179 121.223 0.001 0.000 2.482 114 L HA 0.858 5.197 4.340 -0.001 0.000 0.273 114 L C 0.308 177.175 176.870 -0.005 0.000 1.228 114 L CA 0.486 55.338 54.840 0.020 0.000 0.827 114 L CB -0.152 41.932 42.059 0.043 0.000 1.099 114 L HN 1.027 nan 8.230 nan 0.000 0.494 115 G N 0.922 109.739 108.800 0.028 0.000 2.355 115 G HA2 0.560 4.519 3.960 -0.001 0.000 0.296 115 G HA3 0.560 4.519 3.960 -0.001 0.000 0.296 115 G C -1.542 173.398 174.900 0.066 0.000 1.507 115 G CA -0.308 44.749 45.100 -0.071 0.000 0.823 115 G HN 1.343 nan 8.290 nan 0.000 0.569 116 F N -1.433 118.495 119.950 -0.036 0.000 2.807 116 F HA 0.729 5.254 4.527 -0.003 0.000 0.316 116 F C -1.762 174.008 175.800 -0.049 0.000 1.162 116 F CA -1.377 56.599 58.000 -0.040 0.000 0.910 116 F CB 1.116 40.097 39.000 -0.032 0.000 1.314 116 F HN 0.369 nan 8.300 nan 0.000 0.454 117 D N 2.190 122.744 120.400 0.257 0.000 2.177 117 D HA 0.531 5.170 4.640 -0.001 0.000 0.247 117 D C -1.271 175.183 176.300 0.256 0.000 1.063 117 D CA -0.072 54.006 54.000 0.129 0.000 0.867 117 D CB 2.087 42.905 40.800 0.030 0.000 1.168 117 D HN 0.613 nan 8.370 nan 0.000 0.445 118 L N 1.140 122.467 121.223 0.172 0.000 2.376 118 L HA 0.508 4.848 4.340 -0.001 0.000 0.275 118 L C -1.179 175.735 176.870 0.073 0.000 0.987 118 L CA -0.551 54.385 54.840 0.161 0.000 0.828 118 L CB 1.428 43.628 42.059 0.235 0.000 1.249 118 L HN 0.169 nan 8.230 nan 0.000 0.409 119 S N 4.388 120.106 115.700 0.030 0.000 2.530 119 S HA 0.833 5.303 4.470 -0.001 0.000 0.322 119 S C 0.228 174.814 174.600 -0.022 0.000 1.085 119 S CA -0.052 58.157 58.200 0.014 0.000 1.096 119 S CB 1.485 64.688 63.200 0.006 0.000 0.988 119 S HN 0.875 nan 8.310 nan 0.000 0.466 120 A N 2.517 125.345 122.820 0.013 0.000 2.806 120 A HA 0.719 5.039 4.320 -0.001 0.000 0.266 120 A C 0.923 178.555 177.584 0.080 0.000 0.926 120 A CA -0.021 52.013 52.037 -0.007 0.000 1.068 120 A CB -0.704 18.287 19.000 -0.016 0.000 1.189 120 A HN 1.460 nan 8.150 nan 0.000 0.481 121 G N -0.543 108.285 108.800 0.047 0.000 2.552 121 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.265 121 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.265 121 G C 1.086 176.038 174.900 0.087 0.000 1.234 121 G CA 0.150 45.280 45.100 0.050 0.000 0.944 121 G HN 0.959 nan 8.290 nan 0.000 0.568 122 C N 1.233 120.579 119.300 0.076 0.000 2.432 122 C HA 0.387 4.847 4.460 -0.001 0.000 0.282 122 C C 3.045 178.112 174.990 0.128 0.000 1.388 122 C CA 1.560 60.625 59.018 0.077 0.000 1.777 122 C CB -1.512 26.151 27.740 -0.129 0.000 1.882 122 C HN 1.331 nan 8.230 nan 0.000 0.520 123 A N 0.809 123.729 122.820 0.167 0.000 2.327 123 A HA 0.421 4.740 4.320 -0.001 0.000 0.228 123 A C 2.074 179.863 177.584 0.341 0.000 1.275 123 A CA 0.792 52.981 52.037 0.253 0.000 0.875 123 A CB -0.683 18.487 19.000 0.284 0.000 0.925 123 A HN 0.524 nan 8.150 nan 0.000 0.493 124 G N -0.472 108.505 108.800 0.295 0.000 2.450 124 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.220 124 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.220 124 G C 1.266 176.325 174.900 0.266 0.000 1.130 124 G CA 1.193 46.460 45.100 0.278 0.000 0.760 124 G HN 0.541 nan 8.290 nan 0.000 0.557 125 F N 2.266 122.304 119.950 0.148 0.000 2.075 125 F HA 0.043 4.569 4.527 -0.001 0.000 0.297 125 F C 2.606 178.465 175.800 0.098 0.000 1.113 125 F CA 1.707 59.771 58.000 0.106 0.000 1.218 125 F CB -0.539 38.513 39.000 0.087 0.000 0.984 125 F HN 0.112 nan 8.300 nan 0.000 0.472 126 G N -1.199 107.666 108.800 0.109 0.000 2.440 126 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.218 126 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.218 126 G C 1.558 176.381 174.900 -0.129 0.000 1.154 126 G CA 1.121 46.192 45.100 -0.047 0.000 0.767 126 G HN 0.488 nan 8.290 nan 0.000 0.552 127 Y N 1.027 121.318 120.300 -0.015 0.000 2.181 127 Y HA -0.002 4.548 4.550 -0.001 0.000 0.288 127 Y C 3.198 179.069 175.900 -0.049 0.000 1.146 127 Y CA 0.921 59.013 58.100 -0.014 0.000 1.164 127 Y CB -0.060 38.411 38.460 0.018 0.000 0.982 127 Y HN 0.277 nan 8.280 nan 0.000 0.515 128 A N -0.380 122.479 122.820 0.065 0.000 1.930 128 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 128 A C 2.088 179.574 177.584 -0.163 0.000 1.175 128 A CA 1.530 53.543 52.037 -0.041 0.000 0.627 128 A CB -0.949 17.994 19.000 -0.095 0.000 0.815 128 A HN 0.442 nan 8.150 nan 0.000 0.443 129 L N 0.147 121.160 121.223 -0.349 0.000 2.056 129 L HA 0.011 4.351 4.340 -0.001 0.000 0.207 129 L C 2.353 179.138 176.870 -0.141 0.000 1.078 129 L CA 2.322 56.960 54.840 -0.337 0.000 0.749 129 L CB -1.083 40.670 42.059 -0.509 0.000 0.901 129 L HN 0.282 nan 8.230 nan 0.000 0.433 130 G N -1.198 107.547 108.800 -0.092 0.000 2.432 130 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 130 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 130 G C 1.559 176.469 174.900 0.016 0.000 1.135 130 G CA 0.725 45.811 45.100 -0.023 0.000 0.767 130 G HN 0.628 nan 8.290 nan 0.000 0.550 131 A N 1.033 123.877 122.820 0.041 0.000 1.929 131 A HA 0.402 4.721 4.320 -0.001 0.000 0.216 131 A C 2.784 180.400 177.584 0.054 0.000 1.176 131 A CA 1.922 54.009 52.037 0.084 0.000 0.628 131 A CB -0.656 18.446 19.000 0.169 0.000 0.816 131 A HN 0.656 nan 8.150 nan 0.000 0.444 132 A N 0.096 122.916 122.820 0.000 0.000 1.877 132 A HA 0.162 4.482 4.320 -0.001 0.000 0.216 132 A C 2.522 180.102 177.584 -0.007 0.000 1.186 132 A CA 2.106 54.130 52.037 -0.021 0.000 0.620 132 A CB -1.099 17.862 19.000 -0.066 0.000 0.822 132 A HN 1.032 nan 8.150 nan 0.000 0.443 133 A N -0.005 122.809 122.820 -0.011 0.000 1.908 133 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 133 A C 1.800 179.390 177.584 0.011 0.000 1.181 133 A CA 1.968 54.004 52.037 -0.001 0.000 0.627 133 A CB -0.652 18.347 19.000 -0.002 0.000 0.818 133 A HN 0.476 nan 8.150 nan 0.000 0.445 134 D N -0.838 119.573 120.400 0.019 0.000 2.117 134 D HA -0.159 4.481 4.640 -0.001 0.000 0.197 134 D C 1.918 178.234 176.300 0.027 0.000 0.987 134 D CA 1.511 55.526 54.000 0.026 0.000 0.829 134 D CB -0.332 40.489 40.800 0.036 0.000 0.961 134 D HN 0.524 nan 8.370 nan 0.000 0.460 135 M N 0.095 119.716 119.600 0.035 0.000 2.132 135 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 135 M C 2.044 178.358 176.300 0.022 0.000 1.065 135 M CA 1.124 56.446 55.300 0.037 0.000 1.122 135 M CB 0.083 32.716 32.600 0.055 0.000 1.365 135 M HN -0.069 nan 8.290 nan 0.000 0.411 136 I N -0.249 120.329 120.570 0.014 0.000 2.202 136 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 136 I C 2.321 178.442 176.117 0.007 0.000 1.091 136 I CA 1.283 62.588 61.300 0.007 0.000 1.368 136 I CB -0.457 37.544 38.000 0.002 0.000 1.058 136 I HN 0.285 nan 8.210 nan 0.000 0.410 137 R N 0.627 121.132 120.500 0.008 0.000 2.189 137 R HA -0.067 4.272 4.340 -0.001 0.000 0.223 137 R C 2.231 178.536 176.300 0.008 0.000 1.092 137 R CA 1.191 57.295 56.100 0.007 0.000 0.989 137 R CB -0.482 29.823 30.300 0.009 0.000 0.876 137 R HN 0.430 nan 8.270 nan 0.000 0.457 138 G N -0.421 108.386 108.800 0.011 0.000 2.623 138 G HA2 0.071 4.031 3.960 -0.001 0.000 0.214 138 G HA3 0.071 4.031 3.960 -0.001 0.000 0.214 138 G C 0.895 175.800 174.900 0.009 0.000 1.138 138 G CA 0.499 45.605 45.100 0.011 0.000 0.794 138 G HN 0.453 nan 8.290 nan 0.000 0.535 139 G N -1.128 107.677 108.800 0.008 0.000 2.132 139 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.228 139 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.228 139 G C 1.048 175.953 174.900 0.009 0.000 1.000 139 G CA 0.411 45.514 45.100 0.006 0.000 0.693 139 G HN 1.062 nan 8.290 nan 0.000 0.515 140 G N -0.879 107.929 108.800 0.014 0.000 2.939 140 G HA2 0.708 4.667 3.960 -0.001 0.000 0.210 140 G HA3 0.708 4.667 3.960 -0.001 0.000 0.210 140 G C 0.517 175.427 174.900 0.016 0.000 1.160 140 G CA 1.699 46.810 45.100 0.018 0.000 0.770 140 G HN 1.914 nan 8.290 nan 0.000 0.543 141 A N -2.015 120.812 122.820 0.011 0.000 2.583 141 A HA 0.723 5.043 4.320 -0.001 0.000 0.292 141 A C 0.199 177.783 177.584 0.001 0.000 1.045 141 A CA 0.369 52.409 52.037 0.004 0.000 0.672 141 A CB 0.324 19.326 19.000 0.003 0.000 1.283 141 A HN 0.813 nan 8.150 nan 0.000 0.419 142 A N -0.114 122.705 122.820 -0.003 0.000 2.013 142 A HA 0.594 4.914 4.320 -0.001 0.000 0.204 142 A C 0.759 178.340 177.584 -0.005 0.000 1.262 142 A CA 1.616 53.651 52.037 -0.004 0.000 0.800 142 A CB 0.168 19.165 19.000 -0.005 0.000 0.909 142 A HN 1.177 nan 8.150 nan 0.000 0.472 143 T N 0.465 115.015 114.554 -0.007 0.000 2.921 143 T HA 0.676 5.026 4.350 -0.001 0.000 0.297 143 T C -0.709 173.982 174.700 -0.015 0.000 1.013 143 T CA -0.150 61.945 62.100 -0.008 0.000 0.990 143 T CB 1.486 70.351 68.868 -0.006 0.000 1.023 143 T HN 0.252 nan 8.240 nan 0.000 0.447 144 M N 2.509 122.097 119.600 -0.019 0.000 2.619 144 M HA 0.573 5.052 4.480 -0.001 0.000 0.297 144 M C -1.435 174.846 176.300 -0.032 0.000 1.229 144 M CA -0.916 54.363 55.300 -0.035 0.000 0.860 144 M CB 2.513 35.085 32.600 -0.048 0.000 1.741 144 M HN 0.309 nan 8.290 nan 0.000 0.462 145 L N 1.606 122.800 121.223 -0.048 0.000 2.322 145 L HA 0.694 5.033 4.340 -0.001 0.000 0.281 145 L C -1.238 175.598 176.870 -0.058 0.000 1.014 145 L CA -0.864 53.955 54.840 -0.035 0.000 0.815 145 L CB 1.961 43.998 42.059 -0.037 0.000 1.247 145 L HN 0.374 nan 8.230 nan 0.000 0.421 146 V N 4.538 124.440 119.914 -0.019 0.000 2.443 146 V HA 0.405 4.524 4.120 -0.001 0.000 0.293 146 V C -0.618 175.528 176.094 0.087 0.000 1.021 146 V CA -0.605 61.678 62.300 -0.029 0.000 0.848 146 V CB 2.256 34.021 31.823 -0.096 0.000 0.998 146 V HN 0.435 nan 8.190 nan 0.000 0.424 147 V N 4.913 124.865 119.914 0.063 0.000 2.531 147 V HA 0.900 5.020 4.120 -0.001 0.000 0.301 147 V C 0.378 176.549 176.094 0.128 0.000 1.034 147 V CA 0.043 62.407 62.300 0.107 0.000 0.865 147 V CB 1.823 33.666 31.823 0.034 0.000 0.995 147 V HN 0.904 nan 8.190 nan 0.000 0.424 148 G N 3.377 112.287 108.800 0.184 0.000 2.348 148 G HA2 0.594 4.554 3.960 -0.001 0.000 0.312 148 G HA3 0.594 4.554 3.960 -0.001 0.000 0.312 148 G C -0.446 174.500 174.900 0.076 0.000 1.126 148 G CA -0.137 45.058 45.100 0.158 0.000 0.865 148 G HN 1.009 nan 8.290 nan 0.000 0.474 149 T N 0.821 115.409 114.554 0.056 0.000 2.982 149 T HA 0.576 4.925 4.350 -0.001 0.000 0.321 149 T C -1.672 173.045 174.700 0.028 0.000 1.229 149 T CA -0.674 61.450 62.100 0.041 0.000 1.044 149 T CB 1.791 70.671 68.868 0.019 0.000 1.184 149 T HN 0.449 nan 8.240 nan 0.000 0.477 150 E N 2.615 122.838 120.200 0.040 0.000 2.352 150 E HA 0.306 4.655 4.350 -0.001 0.000 0.280 150 E C -1.264 175.363 176.600 0.045 0.000 0.930 150 E CA -0.773 55.641 56.400 0.023 0.000 0.765 150 E CB 2.426 32.150 29.700 0.039 0.000 1.219 150 E HN 0.612 nan 8.360 nan 0.000 0.434 151 K N 3.444 123.867 120.400 0.038 0.000 2.679 151 K HA 0.315 4.634 4.320 -0.001 0.000 0.188 151 K C 0.164 176.842 176.600 0.129 0.000 1.055 151 K CA -0.062 56.279 56.287 0.090 0.000 1.006 151 K CB 0.026 32.623 32.500 0.161 0.000 1.317 151 K HN 0.376 nan 8.250 nan 0.000 0.584 152 L N 1.099 122.348 121.223 0.044 0.000 2.418 152 L HA -0.076 4.263 4.340 -0.001 0.000 0.218 152 L C 2.120 178.960 176.870 -0.049 0.000 1.125 152 L CA 0.700 55.553 54.840 0.022 0.000 0.835 152 L CB -0.063 41.980 42.059 -0.026 0.000 0.953 152 L HN 0.583 nan 8.230 nan 0.000 0.454 153 S N 0.383 115.931 115.700 -0.254 0.000 2.380 153 S HA -0.140 4.330 4.470 -0.001 0.000 0.229 153 S C -0.521 173.925 174.600 -0.255 0.000 1.043 153 S CA 1.139 58.994 58.200 -0.575 0.000 1.038 153 S CB -1.902 60.485 63.200 -1.355 0.000 0.872 153 S HN 0.265 nan 8.310 nan 0.000 0.456 154 P HA 0.065 nan 4.420 nan 0.000 0.237 154 P C 1.256 178.535 177.300 -0.035 0.000 1.178 154 P CA 1.312 64.344 63.100 -0.112 0.000 0.766 154 P CB -0.280 31.279 31.700 -0.235 0.000 0.876 155 T N -4.556 110.019 114.554 0.035 0.000 3.069 155 T HA 0.218 4.568 4.350 -0.001 0.000 0.252 155 T C 0.595 175.463 174.700 0.280 0.000 1.053 155 T CA -0.134 62.038 62.100 0.120 0.000 0.964 155 T CB -0.541 68.379 68.868 0.087 0.000 1.005 155 T HN -0.073 nan 8.240 nan 0.000 0.532 156 I N 2.739 123.420 120.570 0.186 0.000 2.395 156 I HA 0.287 4.456 4.170 -0.001 0.000 0.289 156 I C -0.153 175.898 176.117 -0.110 0.000 1.023 156 I CA -0.652 60.707 61.300 0.099 0.000 1.350 156 I CB 0.850 38.895 38.000 0.075 0.000 1.409 156 I HN 0.079 nan 8.210 nan 0.000 0.507 157 D N 7.062 127.208 120.400 -0.422 0.000 2.411 157 D HA 0.196 4.836 4.640 -0.001 0.000 0.225 157 D C 0.878 176.884 176.300 -0.490 0.000 1.156 157 D CA -0.250 53.194 54.000 -0.927 0.000 0.874 157 D CB 1.043 41.243 40.800 -1.001 0.000 1.034 157 D HN 0.452 nan 8.370 nan 0.000 0.502 158 M N 2.635 121.901 119.600 -0.557 0.000 2.337 158 M HA -0.205 4.275 4.480 -0.001 0.000 0.261 158 M C 0.523 176.487 176.300 -0.559 0.000 1.067 158 M CA 1.256 56.170 55.300 -0.643 0.000 1.074 158 M CB -0.145 31.751 32.600 -1.173 0.000 1.395 158 M HN 0.473 nan 8.290 nan 0.000 0.431 159 Y N -0.888 119.309 120.300 -0.172 0.000 2.466 159 Y HA 0.102 4.651 4.550 -0.001 0.000 0.272 159 Y C 0.764 176.634 175.900 -0.050 0.000 1.169 159 Y CA -0.489 57.578 58.100 -0.054 0.000 1.285 159 Y CB -0.173 38.262 38.460 -0.041 0.000 1.078 159 Y HN 0.035 nan 8.280 nan 0.000 0.523 160 D N 0.904 121.299 120.400 -0.008 0.000 2.441 160 D HA 0.240 4.880 4.640 -0.001 0.000 0.221 160 D C 1.072 177.395 176.300 0.038 0.000 1.156 160 D CA 0.100 54.099 54.000 -0.001 0.000 0.896 160 D CB 1.131 41.889 40.800 -0.070 0.000 1.028 160 D HN 0.252 nan 8.370 nan 0.000 0.509 161 A N 2.939 125.823 122.820 0.106 0.000 2.178 161 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 161 A C 1.948 179.674 177.584 0.237 0.000 1.157 161 A CA 1.293 53.443 52.037 0.189 0.000 0.689 161 A CB -0.148 18.961 19.000 0.182 0.000 0.787 161 A HN 0.580 nan 8.150 nan 0.000 0.465 162 G N 0.463 109.330 108.800 0.111 0.000 2.430 162 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.216 162 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.216 162 G C 0.958 175.778 174.900 -0.133 0.000 1.146 162 G CA 0.922 46.067 45.100 0.075 0.000 0.793 162 G HN 0.852 nan 8.290 nan 0.000 0.537 163 N N -1.431 117.110 118.700 -0.265 0.000 2.081 163 N HA -0.015 4.724 4.740 -0.001 0.000 0.230 163 N C 1.870 177.064 175.510 -0.526 0.000 1.351 163 N CA 0.416 53.138 53.050 -0.548 0.000 0.840 163 N CB -0.448 37.881 38.487 -0.263 0.000 1.189 163 N HN 0.204 nan 8.380 nan 0.000 0.503 164 C N 0.293 119.412 119.300 -0.302 0.000 2.403 164 C HA -0.075 4.385 4.460 -0.001 0.000 0.279 164 C C 2.077 177.028 174.990 -0.065 0.000 1.269 164 C CA 0.303 59.252 59.018 -0.115 0.000 1.774 164 C CB -1.972 25.764 27.740 -0.007 0.000 1.993 164 C HN 0.604 nan 8.230 nan 0.000 0.496 165 F N -0.071 119.884 119.950 0.008 0.000 2.765 165 F HA 0.465 4.992 4.527 -0.001 0.000 0.302 165 F C 1.748 177.533 175.800 -0.025 0.000 1.111 165 F CA -0.532 57.469 58.000 0.001 0.000 1.359 165 F CB -0.947 38.041 39.000 -0.019 0.000 1.097 165 F HN 0.133 nan 8.300 nan 0.000 0.577 166 I N -0.243 120.031 120.570 -0.494 0.000 2.188 166 I HA -0.078 4.091 4.170 -0.001 0.000 0.237 166 I C 0.667 176.590 176.117 -0.323 0.000 1.073 166 I CA 0.615 61.639 61.300 -0.461 0.000 1.359 166 I CB -0.355 37.142 38.000 -0.838 0.000 1.083 166 I HN -0.098 nan 8.210 nan 0.000 0.412 167 F N 0.906 120.868 119.950 0.020 0.000 2.410 167 F HA 0.526 5.053 4.527 -0.000 0.000 0.334 167 F C 0.525 176.410 175.800 0.143 0.000 1.134 167 F CA -0.447 57.594 58.000 0.068 0.000 1.227 167 F CB 0.466 39.489 39.000 0.039 0.000 1.194 167 F HN 0.007 nan 8.300 nan 0.000 0.571 168 A N 0.756 123.786 122.820 0.349 0.000 2.568 168 A HA 0.672 4.992 4.320 -0.001 0.000 0.291 168 A C -1.743 175.954 177.584 0.189 0.000 1.159 168 A CA -0.905 51.315 52.037 0.305 0.000 0.679 168 A CB 1.192 20.361 19.000 0.282 0.000 1.285 168 A HN 0.531 nan 8.150 nan 0.000 0.428 169 D N -0.636 119.872 120.400 0.180 0.000 2.228 169 D HA 0.729 5.368 4.640 -0.001 0.000 0.247 169 D C 0.178 176.548 176.300 0.117 0.000 0.995 169 D CA 0.775 54.848 54.000 0.121 0.000 0.903 169 D CB 1.775 42.633 40.800 0.097 0.000 1.205 169 D HN 1.317 nan 8.370 nan 0.000 0.459 170 G N -1.106 107.760 108.800 0.110 0.000 2.336 170 G HA2 0.605 4.564 3.960 -0.001 0.000 0.300 170 G HA3 0.605 4.564 3.960 -0.001 0.000 0.300 170 G C -2.013 172.956 174.900 0.115 0.000 1.375 170 G CA -0.203 44.961 45.100 0.107 0.000 0.885 170 G HN 0.660 nan 8.290 nan 0.000 0.599 171 A N -1.116 121.785 122.820 0.135 0.000 2.574 171 A HA 1.115 5.435 4.320 -0.001 0.000 0.297 171 A C -0.384 177.250 177.584 0.082 0.000 1.062 171 A CA 0.327 52.426 52.037 0.104 0.000 0.686 171 A CB 1.513 20.582 19.000 0.115 0.000 1.285 171 A HN 2.620 nan 8.150 nan 0.000 0.403 172 A N 0.333 123.176 122.820 0.038 0.000 2.488 172 A HA 0.912 5.231 4.320 -0.001 0.000 0.295 172 A C -0.406 177.199 177.584 0.035 0.000 1.045 172 A CA 0.197 52.242 52.037 0.014 0.000 0.703 172 A CB 1.125 20.090 19.000 -0.060 0.000 1.271 172 A HN 2.534 nan 8.150 nan 0.000 0.400 173 A N 1.049 123.901 122.820 0.053 0.000 2.384 173 A HA 0.914 5.233 4.320 -0.001 0.000 0.312 173 A C -0.219 177.425 177.584 0.100 0.000 1.113 173 A CA -0.141 51.950 52.037 0.090 0.000 0.779 173 A CB 1.385 20.417 19.000 0.053 0.000 1.307 173 A HN 2.228 nan 8.150 nan 0.000 0.436 174 V N -1.125 118.874 119.914 0.143 0.000 2.914 174 V HA 0.834 4.954 4.120 -0.001 0.000 0.314 174 V C -0.599 175.540 176.094 0.075 0.000 1.084 174 V CA -0.832 61.543 62.300 0.125 0.000 0.963 174 V CB 1.388 33.336 31.823 0.208 0.000 1.025 174 V HN 0.661 nan 8.190 nan 0.000 0.432 175 V N 3.223 123.169 119.914 0.053 0.000 2.394 175 V HA 0.522 4.641 4.120 -0.001 0.000 0.282 175 V C -0.083 176.027 176.094 0.028 0.000 1.031 175 V CA -0.377 61.940 62.300 0.029 0.000 0.881 175 V CB 1.555 33.391 31.823 0.022 0.000 0.982 175 V HN 0.773 nan 8.190 nan 0.000 0.451 176 V N 4.418 124.339 119.914 0.012 0.000 2.398 176 V HA 0.961 5.081 4.120 -0.001 0.000 0.286 176 V C 0.574 176.671 176.094 0.004 0.000 1.026 176 V CA 0.073 62.378 62.300 0.008 0.000 0.868 176 V CB 1.183 33.001 31.823 -0.009 0.000 0.982 176 V HN 1.042 nan 8.190 nan 0.000 0.443 177 G N 2.876 111.681 108.800 0.009 0.000 2.600 177 G HA2 0.521 4.480 3.960 -0.001 0.000 0.293 177 G HA3 0.521 4.480 3.960 -0.001 0.000 0.293 177 G C -1.141 173.763 174.900 0.006 0.000 1.408 177 G CA -0.669 44.434 45.100 0.005 0.000 0.782 177 G HN 0.688 nan 8.290 nan 0.000 0.482 178 E N -0.739 119.460 120.200 -0.000 0.000 2.415 178 E HA 0.420 4.770 4.350 -0.001 0.000 0.262 178 E C -0.380 176.218 176.600 -0.003 0.000 1.038 178 E CA 0.268 56.664 56.400 -0.006 0.000 0.921 178 E CB 0.713 30.404 29.700 -0.015 0.000 0.950 178 E HN 0.494 nan 8.360 nan 0.000 0.438 179 T N 2.793 117.342 114.554 -0.008 0.000 2.894 179 T HA 0.343 4.693 4.350 -0.001 0.000 0.309 179 T C -2.227 172.443 174.700 -0.050 0.000 1.208 179 T CA -1.628 60.472 62.100 0.001 0.000 1.016 179 T CB 1.389 70.281 68.868 0.042 0.000 1.192 179 T HN 0.302 nan 8.240 nan 0.000 0.491 180 P HA 0.081 nan 4.420 nan 0.000 0.215 180 P C -0.459 176.489 177.300 -0.587 0.000 1.157 180 P CA 1.273 64.177 63.100 -0.326 0.000 0.874 180 P CB 0.063 31.636 31.700 -0.213 0.000 0.790 181 F N -2.727 117.229 119.950 0.009 0.000 2.563 181 F HA 0.408 4.934 4.527 -0.000 0.000 0.316 181 F C 0.464 176.271 175.800 0.011 0.000 1.076 181 F CA -1.478 56.528 58.000 0.010 0.000 0.921 181 F CB 0.626 39.632 39.000 0.009 0.000 1.209 181 F HN -0.429 nan 8.300 nan 0.000 0.462 182 Q N 1.223 121.131 119.800 0.180 0.000 2.436 182 Q HA 0.163 4.503 4.340 -0.001 0.000 0.326 182 Q C 0.760 176.823 176.000 0.105 0.000 1.079 182 Q CA 0.971 56.839 55.803 0.107 0.000 1.049 182 Q CB 0.686 29.477 28.738 0.088 0.000 1.047 182 Q HN 0.849 nan 8.270 nan 0.000 0.386 183 G N 4.250 113.097 108.800 0.079 0.000 2.944 183 G HA2 0.205 4.165 3.960 -0.001 0.000 0.220 183 G HA3 0.205 4.165 3.960 -0.001 0.000 0.220 183 G C -0.164 174.771 174.900 0.058 0.000 1.100 183 G CA -0.155 44.988 45.100 0.072 0.000 0.780 183 G HN 0.538 nan 8.290 nan 0.000 0.539 184 I N 2.022 122.621 120.570 0.049 0.000 2.410 184 I HA 0.395 4.565 4.170 -0.001 0.000 0.286 184 I C 0.811 176.950 176.117 0.037 0.000 1.009 184 I CA -1.164 60.161 61.300 0.041 0.000 1.111 184 I CB 0.763 38.780 38.000 0.028 0.000 1.262 184 I HN -0.007 nan 8.210 nan 0.000 0.443 185 G N 7.165 115.988 108.800 0.039 0.000 2.616 185 G HA2 0.483 4.442 3.960 -0.001 0.000 0.268 185 G HA3 0.483 4.442 3.960 -0.001 0.000 0.268 185 G C -2.643 172.274 174.900 0.028 0.000 1.213 185 G CA -0.853 44.268 45.100 0.034 0.000 0.926 185 G HN 0.324 nan 8.290 nan 0.000 0.523 186 P HA 0.164 nan 4.420 nan 0.000 0.267 186 P C 0.114 177.426 177.300 0.020 0.000 1.200 186 P CA 0.151 63.265 63.100 0.022 0.000 0.772 186 P CB 0.540 32.254 31.700 0.023 0.000 0.855 187 T N 1.929 116.491 114.554 0.013 0.000 2.884 187 T HA 0.273 4.622 4.350 -0.001 0.000 0.298 187 T C -0.026 174.679 174.700 0.008 0.000 0.998 187 T CA -0.098 62.000 62.100 -0.003 0.000 1.124 187 T CB 0.223 69.078 68.868 -0.021 0.000 0.931 187 T HN 0.030 nan 8.240 nan 0.000 0.531 188 V N 2.811 122.734 119.914 0.015 0.000 2.376 188 V HA 0.753 4.873 4.120 -0.001 0.000 0.287 188 V C 0.055 176.194 176.094 0.075 0.000 1.015 188 V CA -0.622 61.718 62.300 0.066 0.000 0.834 188 V CB 0.915 32.794 31.823 0.092 0.000 1.001 188 V HN 1.119 nan 8.190 nan 0.000 0.428 189 A N 3.589 126.416 122.820 0.011 0.000 2.532 189 A HA 1.092 5.412 4.320 -0.001 0.000 0.290 189 A C -0.010 177.344 177.584 -0.384 0.000 1.143 189 A CA -0.104 51.796 52.037 -0.228 0.000 0.728 189 A CB 2.232 20.985 19.000 -0.412 0.000 1.317 189 A HN 1.469 nan 8.150 nan 0.000 0.414 190 G N -1.273 106.945 108.800 -0.970 0.000 2.325 190 G HA2 0.747 4.707 3.960 -0.001 0.000 0.295 190 G HA3 0.747 4.707 3.960 -0.001 0.000 0.295 190 G C -0.619 173.913 174.900 -0.612 0.000 1.274 190 G CA 0.775 45.458 45.100 -0.696 0.000 0.857 190 G HN 2.285 nan 8.290 nan 0.000 0.499 191 S N -1.485 114.172 115.700 -0.073 0.000 2.671 191 S HA 0.693 5.163 4.470 -0.001 0.000 0.270 191 S C -2.344 172.396 174.600 0.232 0.000 1.166 191 S CA -0.225 58.068 58.200 0.154 0.000 0.868 191 S CB 2.234 65.462 63.200 0.047 0.000 1.190 191 S HN 1.096 nan 8.310 nan 0.000 0.494 192 D N -0.379 120.063 120.400 0.070 0.000 2.381 192 D HA 0.401 5.040 4.640 -0.001 0.000 0.245 192 D C 0.953 177.196 176.300 -0.094 0.000 1.297 192 D CA 0.087 54.084 54.000 -0.004 0.000 0.931 192 D CB 0.751 41.492 40.800 -0.098 0.000 1.334 192 D HN 0.774 nan 8.370 nan 0.000 0.535 193 G N 1.588 110.362 108.800 -0.043 0.000 2.498 193 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.219 193 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.219 193 G C 0.990 175.851 174.900 -0.065 0.000 1.119 193 G CA 0.331 45.397 45.100 -0.057 0.000 0.766 193 G HN 0.482 nan 8.290 nan 0.000 0.552 194 E N -0.170 119.995 120.200 -0.059 0.000 2.511 194 E HA 0.003 4.352 4.350 -0.001 0.000 0.196 194 E C 1.216 177.765 176.600 -0.085 0.000 1.066 194 E CA 0.248 56.615 56.400 -0.055 0.000 0.871 194 E CB 0.142 29.824 29.700 -0.030 0.000 0.863 194 E HN 0.524 nan 8.360 nan 0.000 0.520 195 Q N -0.556 119.163 119.800 -0.135 0.000 2.155 195 Q HA 0.284 4.623 4.340 -0.001 0.000 0.273 195 Q C 1.140 177.041 176.000 -0.166 0.000 0.857 195 Q CA -0.227 55.474 55.803 -0.169 0.000 1.116 195 Q CB 1.178 29.752 28.738 -0.273 0.000 1.209 195 Q HN 0.133 nan 8.270 nan 0.000 0.460 196 A N 0.877 123.624 122.820 -0.122 0.000 2.024 196 A HA -0.202 4.118 4.320 -0.001 0.000 0.220 196 A C 1.461 178.992 177.584 -0.089 0.000 1.164 196 A CA 1.493 53.468 52.037 -0.102 0.000 0.643 196 A CB -0.024 18.930 19.000 -0.077 0.000 0.806 196 A HN 0.267 nan 8.150 nan 0.000 0.451 197 D N -0.196 120.155 120.400 -0.082 0.000 2.347 197 D HA 0.125 4.765 4.640 -0.001 0.000 0.215 197 D C 2.070 178.328 176.300 -0.070 0.000 0.976 197 D CA 0.910 54.869 54.000 -0.069 0.000 0.884 197 D CB -0.167 40.598 40.800 -0.057 0.000 0.915 197 D HN 0.451 nan 8.370 nan 0.000 0.526 198 A N 0.689 123.455 122.820 -0.091 0.000 1.948 198 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 198 A C 1.227 178.774 177.584 -0.062 0.000 1.177 198 A CA 0.929 52.911 52.037 -0.091 0.000 0.636 198 A CB -0.087 18.833 19.000 -0.132 0.000 0.815 198 A HN 0.229 nan 8.150 nan 0.000 0.449 199 I N -0.458 120.084 120.570 -0.048 0.000 2.500 199 I HA 0.444 4.614 4.170 -0.001 0.000 0.286 199 I C -0.392 175.707 176.117 -0.030 0.000 1.063 199 I CA -0.643 60.656 61.300 -0.002 0.000 1.062 199 I CB 1.748 39.775 38.000 0.044 0.000 1.223 199 I HN 0.517 nan 8.210 nan 0.000 0.435 200 R N 4.298 124.777 120.500 -0.035 0.000 2.712 200 R HA 0.392 4.732 4.340 -0.001 0.000 0.272 200 R C -1.714 174.533 176.300 -0.088 0.000 1.032 200 R CA -1.029 55.031 56.100 -0.068 0.000 0.874 200 R CB 1.735 31.993 30.300 -0.069 0.000 1.256 200 R HN 0.540 nan 8.270 nan 0.000 0.468 201 Q N 1.217 120.938 119.800 -0.132 0.000 2.279 201 Q HA 0.092 4.431 4.340 -0.001 0.000 0.256 201 Q C -0.133 175.756 176.000 -0.185 0.000 0.937 201 Q CA -0.204 55.480 55.803 -0.198 0.000 0.933 201 Q CB 1.330 29.882 28.738 -0.310 0.000 1.189 201 Q HN 0.715 nan 8.270 nan 0.000 0.417 202 D N 4.246 124.552 120.400 -0.158 0.000 2.183 202 D HA -0.074 4.565 4.640 -0.001 0.000 0.203 202 D C 0.233 176.445 176.300 -0.147 0.000 0.969 202 D CA 1.054 54.983 54.000 -0.119 0.000 0.842 202 D CB 0.113 40.877 40.800 -0.060 0.000 0.957 202 D HN 0.482 nan 8.370 nan 0.000 0.484 203 I N 1.307 121.736 120.570 -0.235 0.000 2.466 203 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 203 I C -0.800 175.129 176.117 -0.313 0.000 1.026 203 I CA -1.336 59.837 61.300 -0.212 0.000 1.078 203 I CB 1.925 39.818 38.000 -0.179 0.000 1.249 203 I HN -0.111 nan 8.210 nan 0.000 0.429 204 D N 3.521 123.806 120.400 -0.193 0.000 2.399 204 D HA -0.024 4.615 4.640 -0.001 0.000 0.241 204 D C 0.654 176.905 176.300 -0.080 0.000 1.133 204 D CA -0.147 53.739 54.000 -0.190 0.000 0.890 204 D CB 0.753 41.517 40.800 -0.060 0.000 1.201 204 D HN 0.477 nan 8.370 nan 0.000 0.432 205 W N 1.011 122.342 121.300 0.051 0.000 2.325 205 W HA -0.161 4.499 4.660 -0.000 0.000 0.299 205 W C 1.761 178.352 176.519 0.120 0.000 1.215 205 W CA -0.379 57.030 57.345 0.106 0.000 1.244 205 W CB -0.184 29.320 29.460 0.075 0.000 1.140 205 W HN 0.418 nan 8.180 nan 0.000 0.523 206 I N -0.062 120.677 120.570 0.281 0.000 2.233 206 I HA -0.213 3.957 4.170 -0.001 0.000 0.243 206 I C 2.255 178.448 176.117 0.127 0.000 1.093 206 I CA 1.581 62.980 61.300 0.165 0.000 1.380 206 I CB -1.746 36.316 38.000 0.104 0.000 1.067 206 I HN -0.070 nan 8.210 nan 0.000 0.413 207 T N 1.477 116.101 114.554 0.116 0.000 2.699 207 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 207 T C 1.743 176.527 174.700 0.140 0.000 1.036 207 T CA 1.605 63.760 62.100 0.092 0.000 1.147 207 T CB -0.492 68.415 68.868 0.065 0.000 0.862 207 T HN 0.238 nan 8.240 nan 0.000 0.446 208 F N 2.262 122.234 119.950 0.038 0.000 2.102 208 F HA 0.061 4.587 4.527 -0.001 0.000 0.298 208 F C 2.438 178.277 175.800 0.064 0.000 1.105 208 F CA 0.842 58.873 58.000 0.051 0.000 1.239 208 F CB -0.947 38.110 39.000 0.094 0.000 0.991 208 F HN 0.142 nan 8.300 nan 0.000 0.474 209 A N -0.104 122.674 122.820 -0.070 0.000 2.019 209 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 209 A C 1.986 179.469 177.584 -0.169 0.000 1.164 209 A CA 1.686 53.599 52.037 -0.206 0.000 0.644 209 A CB -0.783 18.195 19.000 -0.036 0.000 0.805 209 A HN 0.661 nan 8.150 nan 0.000 0.449 210 Q N -1.479 118.272 119.800 -0.081 0.000 2.365 210 Q HA 0.072 4.411 4.340 -0.001 0.000 0.203 210 Q C -0.170 175.790 176.000 -0.067 0.000 0.929 210 Q CA 0.329 56.096 55.803 -0.059 0.000 0.948 210 Q CB 0.037 28.765 28.738 -0.017 0.000 1.043 210 Q HN 0.596 nan 8.270 nan 0.000 0.505 211 N N -0.290 118.344 118.700 -0.109 0.000 2.679 211 N HA 0.146 4.886 4.740 -0.001 0.000 0.240 211 N C -2.524 172.889 175.510 -0.162 0.000 1.537 211 N CA -1.088 51.915 53.050 -0.079 0.000 0.793 211 N CB 0.864 39.351 38.487 -0.000 0.000 1.391 211 N HN -0.203 nan 8.380 nan 0.000 0.524 212 P HA -0.102 nan 4.420 nan 0.000 0.221 212 P C 1.144 178.367 177.300 -0.128 0.000 1.145 212 P CA 0.852 63.697 63.100 -0.426 0.000 0.795 212 P CB 0.383 31.889 31.700 -0.323 0.000 0.775 213 S N -1.151 114.522 115.700 -0.046 0.000 2.446 213 S HA 0.095 4.564 4.470 -0.001 0.000 0.225 213 S C 1.351 175.997 174.600 0.077 0.000 1.016 213 S CA 0.565 58.777 58.200 0.021 0.000 0.943 213 S CB -1.108 62.097 63.200 0.007 0.000 0.786 213 S HN 0.153 nan 8.310 nan 0.000 0.508 214 G N 2.022 110.877 108.800 0.092 0.000 2.529 214 G HA2 0.358 4.318 3.960 -0.001 0.000 0.277 214 G HA3 0.358 4.318 3.960 -0.001 0.000 0.277 214 G C -2.442 172.574 174.900 0.194 0.000 1.383 214 G CA -0.843 44.333 45.100 0.126 0.000 1.050 214 G HN 0.399 nan 8.290 nan 0.000 0.526 215 P HA 0.148 nan 4.420 nan 0.000 0.271 215 P C -0.265 177.052 177.300 0.028 0.000 1.216 215 P CA -0.269 62.895 63.100 0.106 0.000 0.776 215 P CB 1.007 32.749 31.700 0.070 0.000 0.881 216 R N 3.823 124.236 120.500 -0.144 0.000 2.531 216 R HA 0.351 4.690 4.340 -0.001 0.000 0.273 216 R C -2.363 173.481 176.300 -0.761 0.000 1.070 216 R CA -1.625 54.056 56.100 -0.698 0.000 1.112 216 R CB -0.050 29.913 30.300 -0.562 0.000 1.049 216 R HN 0.301 nan 8.270 nan 0.000 0.508 217 P HA 0.248 nan 4.420 nan 0.000 0.279 217 P C -1.256 175.532 177.300 -0.853 0.000 1.239 217 P CA 0.015 62.637 63.100 -0.797 0.000 0.789 217 P CB 0.516 31.591 31.700 -1.041 0.000 0.933 218 F N -0.134 119.653 119.950 -0.273 0.000 2.626 218 F HA 0.386 4.912 4.527 -0.001 0.000 0.311 218 F C -0.193 175.514 175.800 -0.156 0.000 1.088 218 F CA -1.294 56.602 58.000 -0.174 0.000 0.949 218 F CB 1.624 40.563 39.000 -0.102 0.000 1.322 218 F HN -0.025 nan 8.300 nan 0.000 0.461 219 V N 4.442 124.433 119.914 0.129 0.000 2.455 219 V HA 0.478 4.598 4.120 -0.001 0.000 0.273 219 V C -0.577 175.562 176.094 0.075 0.000 1.045 219 V CA -0.323 61.989 62.300 0.019 0.000 0.976 219 V CB 0.343 32.115 31.823 -0.086 0.000 0.993 219 V HN 0.529 nan 8.190 nan 0.000 0.475 220 R N 6.510 127.036 120.500 0.043 0.000 2.532 220 R HA 0.585 4.925 4.340 -0.001 0.000 0.295 220 R C -1.013 175.327 176.300 0.068 0.000 0.968 220 R CA -0.789 55.339 56.100 0.046 0.000 0.916 220 R CB 1.795 32.102 30.300 0.011 0.000 1.124 220 R HN 0.600 nan 8.270 nan 0.000 0.463 221 L N 2.722 123.975 121.223 0.050 0.000 2.446 221 L HA 0.319 4.659 4.340 -0.001 0.000 0.268 221 L C -0.784 176.045 176.870 -0.069 0.000 0.975 221 L CA -0.383 54.469 54.840 0.020 0.000 0.848 221 L CB 1.864 43.949 42.059 0.043 0.000 1.225 221 L HN 0.508 nan 8.230 nan 0.000 0.410 222 E N 4.241 124.388 120.200 -0.087 0.000 1.802 222 E HA 0.188 4.537 4.350 -0.001 0.000 0.265 222 E C 1.301 177.777 176.600 -0.206 0.000 1.168 222 E CA 0.152 56.490 56.400 -0.104 0.000 1.033 222 E CB 0.851 30.505 29.700 -0.078 0.000 1.095 222 E HN 0.843 nan 8.360 nan 0.000 0.436 223 G N 4.283 112.940 108.800 -0.239 0.000 2.631 223 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.219 223 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.219 223 G C -0.844 173.835 174.900 -0.369 0.000 1.214 223 G CA 0.526 45.352 45.100 -0.455 0.000 0.785 223 G HN 0.402 nan 8.290 nan 0.000 0.596 224 P HA -0.154 nan 4.420 nan 0.000 0.215 224 P C 2.273 179.581 177.300 0.012 0.000 1.163 224 P CA 2.467 65.588 63.100 0.035 0.000 0.894 224 P CB -0.253 31.474 31.700 0.045 0.000 0.791 225 A N -1.004 121.795 122.820 -0.035 0.000 1.898 225 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 225 A C 2.359 179.960 177.584 0.030 0.000 1.181 225 A CA 1.837 53.870 52.037 -0.006 0.000 0.620 225 A CB -1.660 17.317 19.000 -0.037 0.000 0.819 225 A HN 0.031 nan 8.150 nan 0.000 0.442 226 V N -0.958 118.905 119.914 -0.084 0.000 2.295 226 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 226 V C 2.318 178.554 176.094 0.236 0.000 1.049 226 V CA 2.035 64.344 62.300 0.015 0.000 1.024 226 V CB -0.984 30.716 31.823 -0.205 0.000 0.648 226 V HN 0.649 nan 8.190 nan 0.000 0.447 227 F N -0.346 119.730 119.950 0.211 0.000 2.325 227 F HA -0.065 4.461 4.527 -0.001 0.000 0.299 227 F C 2.655 178.524 175.800 0.116 0.000 1.090 227 F CA 1.028 59.121 58.000 0.156 0.000 1.392 227 F CB -0.215 38.854 39.000 0.116 0.000 1.053 227 F HN -0.013 nan 8.300 nan 0.000 0.521 228 R N 0.087 120.758 120.500 0.285 0.000 2.073 228 R HA -0.231 4.109 4.340 -0.001 0.000 0.234 228 R C 2.183 178.627 176.300 0.239 0.000 1.134 228 R CA 1.991 58.212 56.100 0.202 0.000 0.952 228 R CB -0.656 29.725 30.300 0.135 0.000 0.850 228 R HN 0.421 nan 8.270 nan 0.000 0.433 229 W N 0.947 122.293 121.300 0.077 0.000 2.355 229 W HA -0.114 4.545 4.660 -0.001 0.000 0.309 229 W C 1.954 178.506 176.519 0.056 0.000 1.206 229 W CA 1.911 59.312 57.345 0.094 0.000 1.284 229 W CB -0.511 28.992 29.460 0.072 0.000 1.145 229 W HN 0.202 nan 8.180 nan 0.000 0.502 230 A N 0.964 123.738 122.820 -0.077 0.000 1.858 230 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 230 A C 2.161 179.511 177.584 -0.391 0.000 1.190 230 A CA 2.829 54.521 52.037 -0.574 0.000 0.617 230 A CB -1.631 17.014 19.000 -0.593 0.000 0.827 230 A HN 0.473 nan 8.150 nan 0.000 0.443 231 A N -1.617 121.133 122.820 -0.117 0.000 1.940 231 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 231 A C 2.045 179.602 177.584 -0.046 0.000 1.176 231 A CA 1.730 53.732 52.037 -0.059 0.000 0.631 231 A CB -0.650 18.374 19.000 0.039 0.000 0.814 231 A HN 0.675 nan 8.150 nan 0.000 0.446 232 F N -0.314 119.534 119.950 -0.170 0.000 2.293 232 F HA 0.095 4.621 4.527 -0.001 0.000 0.297 232 F C 2.015 177.669 175.800 -0.243 0.000 1.089 232 F CA 1.833 59.741 58.000 -0.153 0.000 1.377 232 F CB 0.094 39.052 39.000 -0.071 0.000 1.051 232 F HN 0.207 nan 8.300 nan 0.000 0.511 233 K N -1.322 118.811 120.400 -0.446 0.000 2.399 233 K HA 0.072 4.392 4.320 -0.001 0.000 0.196 233 K C 1.846 178.070 176.600 -0.626 0.000 1.117 233 K CA 0.150 56.068 56.287 -0.616 0.000 0.965 233 K CB 0.155 32.235 32.500 -0.700 0.000 0.983 233 K HN -0.021 nan 8.250 nan 0.000 0.531 234 M N 0.639 119.862 119.600 -0.629 0.000 2.279 234 M HA -0.008 4.471 4.480 -0.001 0.000 0.264 234 M C 2.001 178.113 176.300 -0.314 0.000 1.062 234 M CA 1.438 56.441 55.300 -0.495 0.000 1.099 234 M CB -1.162 31.170 32.600 -0.446 0.000 1.394 234 M HN 0.338 nan 8.290 nan 0.000 0.426 235 G N 0.425 109.049 108.800 -0.293 0.000 2.421 235 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 235 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 235 G C 1.226 175.989 174.900 -0.227 0.000 1.171 235 G CA 0.864 45.827 45.100 -0.229 0.000 0.775 235 G HN 0.359 nan 8.290 nan 0.000 0.543 236 D N 0.089 120.325 120.400 -0.274 0.000 2.178 236 D HA -0.057 4.583 4.640 -0.001 0.000 0.202 236 D C 2.766 178.943 176.300 -0.205 0.000 0.974 236 D CA 0.450 54.312 54.000 -0.230 0.000 0.841 236 D CB -0.256 40.392 40.800 -0.253 0.000 0.953 236 D HN 0.196 nan 8.370 nan 0.000 0.478 237 V N 1.028 120.773 119.914 -0.281 0.000 2.295 237 V HA -0.171 3.948 4.120 -0.001 0.000 0.246 237 V C 2.573 178.597 176.094 -0.116 0.000 1.049 237 V CA 2.066 64.217 62.300 -0.249 0.000 1.024 237 V CB -0.997 30.550 31.823 -0.460 0.000 0.648 237 V HN 0.237 nan 8.190 nan 0.000 0.447 238 G N -0.540 108.192 108.800 -0.113 0.000 2.440 238 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 238 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 238 G C 1.771 176.631 174.900 -0.065 0.000 1.154 238 G CA 0.759 45.825 45.100 -0.055 0.000 0.767 238 G HN 0.412 nan 8.290 nan 0.000 0.552 239 R N -0.227 120.217 120.500 -0.094 0.000 2.092 239 R HA 0.051 4.390 4.340 -0.001 0.000 0.231 239 R C 2.831 179.101 176.300 -0.051 0.000 1.119 239 R CA 0.901 56.953 56.100 -0.079 0.000 0.970 239 R CB -0.215 30.029 30.300 -0.093 0.000 0.864 239 R HN 0.260 nan 8.270 nan 0.000 0.440 240 R N -0.046 120.426 120.500 -0.047 0.000 2.096 240 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 240 R C 2.252 178.552 176.300 -0.000 0.000 1.127 240 R CA 1.287 57.376 56.100 -0.019 0.000 0.968 240 R CB -0.241 30.055 30.300 -0.006 0.000 0.861 240 R HN 0.194 nan 8.270 nan 0.000 0.440 241 A N 0.996 123.818 122.820 0.004 0.000 1.898 241 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 241 A C 2.167 179.760 177.584 0.014 0.000 1.181 241 A CA 1.220 53.270 52.037 0.022 0.000 0.620 241 A CB -0.342 18.681 19.000 0.040 0.000 0.819 241 A HN 0.166 nan 8.150 nan 0.000 0.442 242 M N -0.969 118.631 119.600 -0.001 0.000 2.132 242 M HA -0.143 4.336 4.480 -0.001 0.000 0.263 242 M C 1.963 178.259 176.300 -0.006 0.000 1.065 242 M CA 1.972 57.268 55.300 -0.006 0.000 1.122 242 M CB -0.553 32.032 32.600 -0.027 0.000 1.365 242 M HN 0.479 nan 8.290 nan 0.000 0.411 243 D N 0.535 120.928 120.400 -0.011 0.000 2.097 243 D HA -0.117 4.523 4.640 -0.001 0.000 0.195 243 D C 1.892 178.193 176.300 0.001 0.000 0.989 243 D CA 1.780 55.775 54.000 -0.009 0.000 0.827 243 D CB 0.085 40.878 40.800 -0.013 0.000 0.966 243 D HN 0.274 nan 8.370 nan 0.000 0.456 244 A N 0.210 123.034 122.820 0.007 0.000 1.972 244 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 244 A C 2.238 179.831 177.584 0.015 0.000 1.169 244 A CA 1.931 53.976 52.037 0.013 0.000 0.635 244 A CB -0.788 18.224 19.000 0.019 0.000 0.810 244 A HN 0.313 nan 8.150 nan 0.000 0.446 245 A N -1.714 121.115 122.820 0.015 0.000 2.208 245 A HA 0.404 4.724 4.320 -0.001 0.000 0.209 245 A C 1.755 179.347 177.584 0.014 0.000 1.161 245 A CA 1.168 53.216 52.037 0.019 0.000 0.782 245 A CB -0.960 18.054 19.000 0.022 0.000 0.816 245 A HN 1.906 nan 8.150 nan 0.000 0.477 246 G N -0.845 107.960 108.800 0.008 0.000 2.198 246 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.257 246 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.257 246 G C 0.210 175.109 174.900 -0.001 0.000 1.042 246 G CA 0.693 45.796 45.100 0.004 0.000 0.791 246 G HN 1.823 nan 8.290 nan 0.000 0.502 247 V N -3.753 116.159 119.914 -0.004 0.000 2.864 247 V HA 0.910 5.030 4.120 -0.001 0.000 0.314 247 V C 0.328 176.412 176.094 -0.018 0.000 1.073 247 V CA -1.820 60.474 62.300 -0.009 0.000 0.956 247 V CB 1.650 33.470 31.823 -0.005 0.000 1.023 247 V HN 0.378 nan 8.190 nan 0.000 0.435 248 R N 2.538 123.024 120.500 -0.022 0.000 2.549 248 R HA 0.438 4.778 4.340 -0.001 0.000 0.267 248 R C -1.924 174.353 176.300 -0.040 0.000 1.045 248 R CA -1.610 54.471 56.100 -0.031 0.000 1.115 248 R CB 0.893 31.176 30.300 -0.029 0.000 1.121 248 R HN 0.490 nan 8.270 nan 0.000 0.543 249 P HA -0.198 nan 4.420 nan 0.000 0.216 249 P C 0.223 177.485 177.300 -0.063 0.000 1.150 249 P CA 1.506 64.562 63.100 -0.072 0.000 0.837 249 P CB 0.043 31.692 31.700 -0.086 0.000 0.786 250 D N -1.137 119.234 120.400 -0.049 0.000 2.350 250 D HA -0.172 4.468 4.640 -0.001 0.000 0.216 250 D C 1.626 177.908 176.300 -0.031 0.000 0.968 250 D CA 0.747 54.723 54.000 -0.040 0.000 0.894 250 D CB -0.790 39.990 40.800 -0.034 0.000 0.909 250 D HN 0.230 nan 8.370 nan 0.000 0.520 251 Q N -0.536 119.247 119.800 -0.028 0.000 2.424 251 Q HA 0.140 4.480 4.340 -0.001 0.000 0.204 251 Q C -0.162 175.830 176.000 -0.013 0.000 0.933 251 Q CA -0.149 55.642 55.803 -0.020 0.000 0.929 251 Q CB 0.414 29.141 28.738 -0.018 0.000 1.037 251 Q HN 0.355 nan 8.270 nan 0.000 0.511 252 I N 1.702 122.263 120.570 -0.016 0.000 2.471 252 I HA -0.078 4.092 4.170 -0.001 0.000 0.286 252 I C 0.712 176.835 176.117 0.010 0.000 1.079 252 I CA 0.486 61.787 61.300 0.001 0.000 1.398 252 I CB 0.827 38.822 38.000 -0.009 0.000 1.403 252 I HN -0.018 nan 8.210 nan 0.000 0.530 253 D N 4.554 124.969 120.400 0.025 0.000 2.338 253 D HA 0.110 4.749 4.640 -0.001 0.000 0.208 253 D C 0.023 176.352 176.300 0.048 0.000 0.997 253 D CA 0.917 54.933 54.000 0.027 0.000 0.880 253 D CB 0.638 41.450 40.800 0.020 0.000 0.980 253 D HN 0.207 nan 8.370 nan 0.000 0.509 254 V N 1.412 121.369 119.914 0.072 0.000 2.686 254 V HA 0.296 4.416 4.120 -0.001 0.000 0.306 254 V C -1.275 174.930 176.094 0.186 0.000 1.065 254 V CA -0.997 61.363 62.300 0.100 0.000 0.894 254 V CB 2.714 34.576 31.823 0.066 0.000 1.004 254 V HN -0.103 nan 8.190 nan 0.000 0.424 255 F N 5.390 125.341 119.950 0.002 0.000 2.426 255 F HA 0.725 5.251 4.527 -0.001 0.000 0.348 255 F C -0.307 175.498 175.800 0.008 0.000 1.124 255 F CA -1.254 56.749 58.000 0.006 0.000 1.008 255 F CB 1.772 40.772 39.000 -0.001 0.000 1.139 255 F HN 0.209 nan 8.300 nan 0.000 0.452 256 V N 8.742 128.516 119.914 -0.233 0.000 2.260 256 V HA 0.296 4.415 4.120 -0.001 0.000 0.263 256 V C -2.226 173.592 176.094 -0.460 0.000 1.036 256 V CA -1.338 60.766 62.300 -0.327 0.000 0.874 256 V CB 0.339 32.090 31.823 -0.120 0.000 1.116 256 V HN 0.584 nan 8.190 nan 0.000 0.454 257 P HA 0.186 nan 4.420 nan 0.000 0.276 257 P C -0.167 177.021 177.300 -0.186 0.000 1.244 257 P CA -0.364 62.444 63.100 -0.485 0.000 0.801 257 P CB 0.903 32.213 31.700 -0.651 0.000 1.006 258 H N 1.377 120.380 119.070 -0.112 0.000 3.038 258 H HA -0.049 4.507 4.556 -0.001 0.000 0.338 258 H C 0.514 175.737 175.328 -0.175 0.000 1.041 258 H CA 0.947 56.883 56.048 -0.186 0.000 1.394 258 H CB 0.277 29.786 29.762 -0.422 0.000 1.357 258 H HN 0.149 nan 8.280 nan 0.000 0.600 259 Q N 4.497 124.011 119.800 -0.477 0.000 2.844 259 Q HA 0.226 4.566 4.340 -0.001 0.000 0.235 259 Q C 0.116 176.025 176.000 -0.152 0.000 1.336 259 Q CA 0.415 56.059 55.803 -0.265 0.000 1.026 259 Q CB 0.771 29.356 28.738 -0.254 0.000 1.513 259 Q HN 0.734 nan 8.270 nan 0.000 0.577 260 A N 2.118 124.933 122.820 -0.007 0.000 2.074 260 A HA 0.173 4.493 4.320 -0.001 0.000 0.200 260 A C 0.551 178.120 177.584 -0.025 0.000 1.335 260 A CA 0.179 52.271 52.037 0.092 0.000 0.922 260 A CB 0.554 19.707 19.000 0.255 0.000 0.972 260 A HN 0.523 nan 8.150 nan 0.000 0.475 261 N N -1.618 117.008 118.700 -0.124 0.000 2.600 261 N HA 0.250 4.990 4.740 -0.001 0.000 0.272 261 N C 0.243 175.627 175.510 -0.209 0.000 1.095 261 N CA 0.142 53.007 53.050 -0.307 0.000 0.993 261 N CB 1.374 39.397 38.487 -0.774 0.000 1.603 261 N HN -0.123 nan 8.380 nan 0.000 0.526 262 S N 1.847 117.424 115.700 -0.204 0.000 2.382 262 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 262 S C 1.743 176.256 174.600 -0.146 0.000 1.027 262 S CA 0.810 58.912 58.200 -0.163 0.000 0.991 262 S CB -0.071 63.013 63.200 -0.193 0.000 0.823 262 S HN 0.543 nan 8.310 nan 0.000 0.469 263 R N 1.122 121.508 120.500 -0.190 0.000 2.092 263 R HA 0.126 4.466 4.340 -0.001 0.000 0.231 263 R C 2.120 178.356 176.300 -0.106 0.000 1.119 263 R CA 0.824 56.836 56.100 -0.147 0.000 0.970 263 R CB -0.998 29.201 30.300 -0.170 0.000 0.864 263 R HN 0.441 nan 8.270 nan 0.000 0.440 264 I N 1.314 121.803 120.570 -0.135 0.000 2.252 264 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 264 I C 1.612 177.733 176.117 0.007 0.000 1.102 264 I CA 1.352 62.610 61.300 -0.070 0.000 1.385 264 I CB -0.376 37.581 38.000 -0.073 0.000 1.064 264 I HN 0.287 nan 8.210 nan 0.000 0.414 265 N N 0.339 119.050 118.700 0.018 0.000 2.223 265 N HA -0.207 4.532 4.740 -0.001 0.000 0.185 265 N C 1.633 177.222 175.510 0.131 0.000 1.016 265 N CA 1.051 54.159 53.050 0.096 0.000 0.863 265 N CB -0.030 38.460 38.487 0.006 0.000 0.983 265 N HN 0.418 nan 8.380 nan 0.000 0.429 266 E N 1.012 121.236 120.200 0.039 0.000 2.072 266 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 266 E C 2.117 178.728 176.600 0.020 0.000 0.985 266 E CA 0.490 56.907 56.400 0.028 0.000 0.801 266 E CB -0.053 29.638 29.700 -0.015 0.000 0.750 266 E HN 0.331 nan 8.360 nan 0.000 0.452 267 L N 1.046 122.272 121.223 0.004 0.000 2.046 267 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 267 L C 2.179 179.040 176.870 -0.015 0.000 1.077 267 L CA 1.180 56.014 54.840 -0.011 0.000 0.747 267 L CB -0.085 41.964 42.059 -0.018 0.000 0.896 267 L HN 0.160 nan 8.230 nan 0.000 0.432 268 L N -1.145 120.094 121.223 0.025 0.000 2.046 268 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 268 L C 2.528 179.334 176.870 -0.106 0.000 1.077 268 L CA 0.926 55.770 54.840 0.007 0.000 0.747 268 L CB -0.633 41.540 42.059 0.190 0.000 0.896 268 L HN 0.143 nan 8.230 nan 0.000 0.432 269 V N 0.203 120.096 119.914 -0.034 0.000 2.282 269 V HA -0.357 3.762 4.120 -0.001 0.000 0.249 269 V C 2.596 178.603 176.094 -0.145 0.000 1.057 269 V CA 2.065 64.278 62.300 -0.145 0.000 1.032 269 V CB -0.530 31.299 31.823 0.010 0.000 0.645 269 V HN 0.431 nan 8.190 nan 0.000 0.447 270 K N 0.069 120.419 120.400 -0.083 0.000 2.001 270 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 270 K C 2.264 178.806 176.600 -0.096 0.000 1.048 270 K CA 1.550 57.792 56.287 -0.075 0.000 0.932 270 K CB -0.317 32.154 32.500 -0.048 0.000 0.715 270 K HN 0.439 nan 8.250 nan 0.000 0.437 271 N N 0.825 119.465 118.700 -0.101 0.000 2.104 271 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 271 N C 1.553 176.977 175.510 -0.143 0.000 1.024 271 N CA 1.033 54.016 53.050 -0.112 0.000 0.853 271 N CB -0.024 38.395 38.487 -0.114 0.000 1.008 271 N HN 0.100 nan 8.380 nan 0.000 0.424 272 L N 1.329 122.435 121.223 -0.195 0.000 2.376 272 L HA 0.060 4.399 4.340 -0.001 0.000 0.219 272 L C 0.537 177.293 176.870 -0.189 0.000 1.133 272 L CA 0.996 55.695 54.840 -0.235 0.000 0.816 272 L CB -1.073 40.743 42.059 -0.405 0.000 0.933 272 L HN 0.284 nan 8.230 nan 0.000 0.449 273 Q N -0.517 119.189 119.800 -0.158 0.000 2.478 273 Q HA -0.214 4.126 4.340 -0.001 0.000 0.286 273 Q C -0.326 175.602 176.000 -0.120 0.000 1.299 273 Q CA 0.160 55.893 55.803 -0.117 0.000 0.826 273 Q CB -1.959 26.722 28.738 -0.095 0.000 1.199 273 Q HN 0.366 nan 8.270 nan 0.000 0.451 274 L N 0.249 121.381 121.223 -0.151 0.000 2.439 274 L HA 0.358 4.698 4.340 -0.001 0.000 0.261 274 L C 1.165 177.988 176.870 -0.079 0.000 1.153 274 L CA -0.616 54.145 54.840 -0.132 0.000 0.808 274 L CB 0.371 42.320 42.059 -0.184 0.000 1.126 274 L HN 0.156 nan 8.230 nan 0.000 0.460 275 R N 1.366 121.833 120.500 -0.055 0.000 2.698 275 R HA 0.022 4.361 4.340 -0.001 0.000 0.266 275 R C -1.604 174.681 176.300 -0.026 0.000 1.026 275 R CA -1.215 54.864 56.100 -0.035 0.000 1.102 275 R CB -0.071 30.215 30.300 -0.023 0.000 0.978 275 R HN 0.381 nan 8.270 nan 0.000 0.436 276 P HA -0.165 nan 4.420 nan 0.000 0.218 276 P C 0.412 177.710 177.300 -0.002 0.000 1.149 276 P CA 1.273 64.366 63.100 -0.012 0.000 0.817 276 P CB 0.116 31.809 31.700 -0.011 0.000 0.785 277 D N -1.123 119.276 120.400 -0.002 0.000 2.325 277 D HA 0.081 4.721 4.640 -0.001 0.000 0.225 277 D C 0.338 176.645 176.300 0.011 0.000 1.096 277 D CA -0.270 53.733 54.000 0.005 0.000 0.844 277 D CB -0.607 40.194 40.800 0.002 0.000 0.925 277 D HN -0.029 nan 8.370 nan 0.000 0.513 278 A N 0.618 123.445 122.820 0.013 0.000 2.488 278 A HA 0.364 4.683 4.320 -0.001 0.000 0.249 278 A C 0.319 177.932 177.584 0.049 0.000 1.083 278 A CA -0.497 51.557 52.037 0.028 0.000 0.768 278 A CB 0.633 19.646 19.000 0.022 0.000 1.017 278 A HN 0.111 nan 8.150 nan 0.000 0.496 279 V N 4.058 124.004 119.914 0.053 0.000 2.470 279 V HA 0.171 4.290 4.120 -0.001 0.000 0.276 279 V C 0.190 176.333 176.094 0.082 0.000 1.040 279 V CA -0.095 62.237 62.300 0.053 0.000 1.008 279 V CB 0.859 32.704 31.823 0.036 0.000 0.990 279 V HN 0.554 nan 8.190 nan 0.000 0.477 280 V N 5.153 125.112 119.914 0.075 0.000 2.370 280 V HA 0.552 4.672 4.120 -0.001 0.000 0.283 280 V C 0.701 176.795 176.094 -0.001 0.000 1.023 280 V CA -0.727 61.622 62.300 0.082 0.000 0.857 280 V CB 1.423 33.318 31.823 0.121 0.000 0.985 280 V HN 0.990 nan 8.190 nan 0.000 0.443 281 A N 3.911 126.694 122.820 -0.062 0.000 2.546 281 A HA 0.277 4.596 4.320 -0.001 0.000 0.243 281 A C 0.610 178.138 177.584 -0.093 0.000 1.063 281 A CA 0.307 52.291 52.037 -0.089 0.000 0.757 281 A CB -0.364 18.552 19.000 -0.140 0.000 0.991 281 A HN 0.917 nan 8.150 nan 0.000 0.503 282 N N 0.826 119.488 118.700 -0.065 0.000 2.536 282 N HA 0.073 4.812 4.740 -0.001 0.000 0.286 282 N C 0.429 175.908 175.510 -0.053 0.000 1.577 282 N CA 0.028 53.041 53.050 -0.062 0.000 0.883 282 N CB 0.464 38.930 38.487 -0.035 0.000 1.390 282 N HN 0.653 nan 8.380 nan 0.000 0.491 283 D N 0.185 120.547 120.400 -0.063 0.000 2.311 283 D HA -0.122 4.517 4.640 -0.001 0.000 0.212 283 D C 1.649 177.919 176.300 -0.050 0.000 0.972 283 D CA 0.671 54.643 54.000 -0.046 0.000 0.887 283 D CB 0.021 40.782 40.800 -0.065 0.000 0.915 283 D HN 0.570 nan 8.370 nan 0.000 0.497 284 I N 0.114 120.638 120.570 -0.077 0.000 2.423 284 I HA -0.264 3.906 4.170 -0.001 0.000 0.254 284 I C 2.093 178.164 176.117 -0.078 0.000 1.151 284 I CA 1.201 62.455 61.300 -0.077 0.000 1.421 284 I CB -0.091 37.853 38.000 -0.093 0.000 1.079 284 I HN 0.106 nan 8.210 nan 0.000 0.431 285 E N 0.102 120.240 120.200 -0.103 0.000 2.070 285 E HA -0.304 4.045 4.350 -0.001 0.000 0.197 285 E C 0.870 177.211 176.600 -0.433 0.000 1.004 285 E CA 1.942 58.203 56.400 -0.232 0.000 0.805 285 E CB -0.037 29.517 29.700 -0.244 0.000 0.744 285 E HN 0.687 nan 8.360 nan 0.000 0.451 286 H N -2.478 116.592 119.070 0.001 0.000 2.567 286 H HA 0.251 4.806 4.556 -0.001 0.000 0.267 286 H C 0.133 175.455 175.328 -0.010 0.000 1.148 286 H CA 0.130 56.171 56.048 -0.011 0.000 1.031 286 H CB 1.182 30.929 29.762 -0.024 0.000 1.691 286 H HN -0.018 nan 8.280 nan 0.000 0.588 287 T N -1.236 113.351 114.554 0.054 0.000 2.966 287 T HA 0.318 4.668 4.350 -0.001 0.000 0.254 287 T C 1.174 175.900 174.700 0.044 0.000 0.961 287 T CA 0.379 62.505 62.100 0.042 0.000 0.915 287 T CB 0.854 69.726 68.868 0.008 0.000 1.186 287 T HN 0.637 nan 8.240 nan 0.000 0.505 288 G N 2.583 111.395 108.800 0.019 0.000 2.697 288 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.240 288 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.240 288 G C -0.430 174.472 174.900 0.003 0.000 1.346 288 G CA -0.328 44.788 45.100 0.027 0.000 0.887 288 G HN 0.474 nan 8.290 nan 0.000 0.569 289 N N 1.017 119.724 118.700 0.012 0.000 2.437 289 N HA 0.415 5.155 4.740 -0.001 0.000 0.243 289 N C 1.254 176.869 175.510 0.175 0.000 1.041 289 N CA 0.568 53.636 53.050 0.028 0.000 0.940 289 N CB 0.612 39.074 38.487 -0.042 0.000 1.133 289 N HN 0.984 nan 8.380 nan 0.000 0.506 290 T N 0.332 114.943 114.554 0.095 0.000 3.251 290 T HA 0.156 4.506 4.350 -0.001 0.000 0.259 290 T C 1.014 175.807 174.700 0.155 0.000 0.998 290 T CA -0.026 62.153 62.100 0.132 0.000 0.905 290 T CB -0.230 68.671 68.868 0.056 0.000 1.067 290 T HN 0.414 nan 8.240 nan 0.000 0.569 291 S N 1.832 117.698 115.700 0.277 0.000 4.137 291 S HA -0.405 4.064 4.470 -0.001 0.000 0.550 291 S C 2.012 176.793 174.600 0.302 0.000 1.887 291 S CA 2.033 60.440 58.200 0.346 0.000 4.230 291 S CB -1.676 61.644 63.200 0.201 0.000 0.378 291 S HN 1.464 nan 8.310 nan 0.000 0.490 292 A N 0.771 123.711 122.820 0.199 0.000 2.076 292 A HA 0.269 4.589 4.320 -0.001 0.000 0.220 292 A C 2.255 179.928 177.584 0.147 0.000 1.160 292 A CA 2.472 54.626 52.037 0.196 0.000 0.653 292 A CB -1.020 18.070 19.000 0.150 0.000 0.801 292 A HN 1.611 nan 8.150 nan 0.000 0.455 293 A N -1.362 121.501 122.820 0.072 0.000 2.308 293 A HA 0.295 4.615 4.320 -0.001 0.000 0.217 293 A C 2.049 179.566 177.584 -0.111 0.000 1.216 293 A CA 1.097 53.127 52.037 -0.012 0.000 0.864 293 A CB -0.513 18.497 19.000 0.016 0.000 0.902 293 A HN 0.455 nan 8.150 nan 0.000 0.499 294 S N 0.359 115.985 115.700 -0.122 0.000 2.353 294 S HA -0.174 4.295 4.470 -0.001 0.000 0.222 294 S C 1.884 176.303 174.600 -0.301 0.000 1.035 294 S CA 1.777 59.815 58.200 -0.272 0.000 1.025 294 S CB -0.413 62.410 63.200 -0.628 0.000 0.902 294 S HN 0.542 nan 8.310 nan 0.000 0.440 295 I N 2.773 123.161 120.570 -0.303 0.000 2.142 295 I HA -0.106 4.064 4.170 -0.001 0.000 0.240 295 I C -0.635 175.204 176.117 -0.464 0.000 1.078 295 I CA 1.302 62.403 61.300 -0.331 0.000 1.343 295 I CB -1.248 36.624 38.000 -0.212 0.000 1.046 295 I HN 0.365 nan 8.210 nan 0.000 0.405 296 P HA -0.158 nan 4.420 nan 0.000 0.218 296 P C 1.978 179.111 177.300 -0.278 0.000 1.149 296 P CA 1.539 64.273 63.100 -0.609 0.000 0.817 296 P CB -0.004 31.244 31.700 -0.752 0.000 0.785 297 L N -0.579 120.508 121.223 -0.227 0.000 2.093 297 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 297 L C 2.749 179.546 176.870 -0.121 0.000 1.085 297 L CA 1.409 56.170 54.840 -0.130 0.000 0.755 297 L CB -0.931 41.068 42.059 -0.100 0.000 0.904 297 L HN -0.049 nan 8.230 nan 0.000 0.435 298 A N -0.537 122.189 122.820 -0.157 0.000 1.969 298 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 298 A C 2.276 179.797 177.584 -0.105 0.000 1.169 298 A CA 1.288 53.246 52.037 -0.132 0.000 0.635 298 A CB -0.341 18.559 19.000 -0.167 0.000 0.810 298 A HN 0.315 nan 8.150 nan 0.000 0.445 299 M N -0.613 118.916 119.600 -0.119 0.000 2.132 299 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 299 M C 2.557 178.828 176.300 -0.050 0.000 1.065 299 M CA 1.434 56.689 55.300 -0.075 0.000 1.122 299 M CB -0.392 32.163 32.600 -0.076 0.000 1.365 299 M HN 0.480 nan 8.290 nan 0.000 0.411 300 A N -0.137 122.649 122.820 -0.057 0.000 1.902 300 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 300 A C 2.102 179.670 177.584 -0.027 0.000 1.181 300 A CA 1.633 53.650 52.037 -0.033 0.000 0.623 300 A CB -0.699 18.282 19.000 -0.031 0.000 0.818 300 A HN 0.466 nan 8.150 nan 0.000 0.443 301 E N -0.204 119.975 120.200 -0.035 0.000 2.110 301 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 301 E C 1.807 178.396 176.600 -0.018 0.000 0.988 301 E CA 1.090 57.475 56.400 -0.025 0.000 0.804 301 E CB -0.204 29.479 29.700 -0.028 0.000 0.745 301 E HN 0.380 nan 8.360 nan 0.000 0.458 302 L N 0.583 121.793 121.223 -0.022 0.000 2.093 302 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 302 L C 2.471 179.337 176.870 -0.006 0.000 1.085 302 L CA 1.111 55.943 54.840 -0.013 0.000 0.755 302 L CB -0.675 41.375 42.059 -0.015 0.000 0.904 302 L HN 0.163 nan 8.230 nan 0.000 0.435 303 L N -1.325 119.895 121.223 -0.006 0.000 2.131 303 L HA -0.131 4.209 4.340 -0.001 0.000 0.206 303 L C 2.402 179.272 176.870 -0.000 0.000 1.087 303 L CA 1.435 56.275 54.840 -0.000 0.000 0.767 303 L CB -0.784 41.276 42.059 0.002 0.000 0.917 303 L HN 0.400 nan 8.230 nan 0.000 0.441 304 T N -4.461 110.090 114.554 -0.003 0.000 2.995 304 T HA -0.122 4.228 4.350 -0.001 0.000 0.269 304 T C 1.704 176.402 174.700 -0.003 0.000 1.091 304 T CA 1.314 63.412 62.100 -0.003 0.000 1.128 304 T CB -0.555 68.310 68.868 -0.006 0.000 0.891 304 T HN 0.417 nan 8.240 nan 0.000 0.492 305 T N -2.446 112.106 114.554 -0.003 0.000 3.065 305 T HA 0.468 4.818 4.350 -0.001 0.000 0.252 305 T C 1.980 176.681 174.700 0.000 0.000 1.099 305 T CA 0.636 62.735 62.100 -0.002 0.000 1.063 305 T CB -0.326 68.541 68.868 -0.000 0.000 0.948 305 T HN 0.874 nan 8.240 nan 0.000 0.506 306 G N 0.824 109.625 108.800 0.002 0.000 2.195 306 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.246 306 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.246 306 G C 1.255 176.158 174.900 0.005 0.000 0.984 306 G CA 0.328 45.430 45.100 0.003 0.000 0.633 306 G HN 1.038 nan 8.290 nan 0.000 0.525 307 A N -0.139 122.684 122.820 0.005 0.000 1.948 307 A HA 0.495 4.814 4.320 -0.001 0.000 0.220 307 A C 1.704 179.294 177.584 0.010 0.000 1.177 307 A CA 2.420 54.461 52.037 0.007 0.000 0.636 307 A CB -0.319 18.685 19.000 0.007 0.000 0.815 307 A HN 2.228 nan 8.150 nan 0.000 0.449 308 A N -0.973 121.852 122.820 0.009 0.000 2.356 308 A HA 0.680 5.000 4.320 -0.001 0.000 0.323 308 A C -0.341 177.250 177.584 0.011 0.000 1.119 308 A CA -0.749 51.295 52.037 0.012 0.000 0.790 308 A CB 1.014 20.022 19.000 0.013 0.000 1.273 308 A HN 0.314 nan 8.150 nan 0.000 0.452 309 K N 1.173 121.581 120.400 0.013 0.000 2.328 309 K HA 0.532 4.851 4.320 -0.001 0.000 0.246 309 K C -2.926 173.684 176.600 0.016 0.000 0.955 309 K CA -1.961 54.333 56.287 0.012 0.000 0.817 309 K CB 1.776 34.282 32.500 0.010 0.000 1.208 309 K HN 0.337 nan 8.250 nan 0.000 0.432 310 P HA -0.084 nan 4.420 nan 0.000 0.265 310 P C 0.614 177.927 177.300 0.021 0.000 1.187 310 P CA 1.154 64.267 63.100 0.022 0.000 0.766 310 P CB 0.456 32.170 31.700 0.023 0.000 0.820 311 G N 1.647 110.463 108.800 0.026 0.000 2.268 311 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.240 311 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.240 311 G C 0.042 174.951 174.900 0.016 0.000 1.010 311 G CA -0.241 44.871 45.100 0.020 0.000 0.618 311 G HN 0.511 nan 8.290 nan 0.000 0.516 312 D N 0.514 120.925 120.400 0.018 0.000 2.472 312 D HA 0.348 4.987 4.640 -0.001 0.000 0.237 312 D C 0.554 176.870 176.300 0.026 0.000 1.141 312 D CA -0.116 53.895 54.000 0.019 0.000 0.875 312 D CB 1.127 41.940 40.800 0.022 0.000 1.192 312 D HN 0.251 nan 8.370 nan 0.000 0.450 313 L N 2.094 123.331 121.223 0.023 0.000 2.315 313 L HA 0.415 4.755 4.340 -0.001 0.000 0.283 313 L C -0.369 176.529 176.870 0.046 0.000 1.089 313 L CA -0.167 54.691 54.840 0.030 0.000 0.833 313 L CB 0.271 42.341 42.059 0.018 0.000 1.170 313 L HN 0.383 nan 8.230 nan 0.000 0.442 314 A N 5.859 128.715 122.820 0.061 0.000 2.355 314 A HA 0.648 4.968 4.320 -0.001 0.000 0.324 314 A C -1.298 176.352 177.584 0.110 0.000 1.117 314 A CA -0.655 51.434 52.037 0.086 0.000 0.785 314 A CB 1.206 20.253 19.000 0.077 0.000 1.254 314 A HN 0.716 nan 8.150 nan 0.000 0.453 315 L N 3.011 124.335 121.223 0.168 0.000 2.298 315 L HA 0.546 4.885 4.340 -0.001 0.000 0.284 315 L C -1.421 175.592 176.870 0.240 0.000 1.013 315 L CA -0.630 54.333 54.840 0.205 0.000 0.824 315 L CB 0.843 43.044 42.059 0.236 0.000 1.221 315 L HN 0.675 nan 8.230 nan 0.000 0.418 316 L N 6.444 127.772 121.223 0.174 0.000 2.307 316 L HA 0.546 4.885 4.340 -0.001 0.000 0.284 316 L C -0.538 176.435 176.870 0.172 0.000 1.023 316 L CA -0.507 54.420 54.840 0.145 0.000 0.810 316 L CB 1.920 44.075 42.059 0.160 0.000 1.231 316 L HN 0.547 nan 8.230 nan 0.000 0.423 317 I N 2.615 123.281 120.570 0.160 0.000 2.493 317 I HA 0.361 4.531 4.170 -0.001 0.000 0.279 317 I C 0.284 176.554 176.117 0.256 0.000 1.045 317 I CA -0.275 61.153 61.300 0.213 0.000 1.106 317 I CB 1.880 40.036 38.000 0.259 0.000 1.216 317 I HN 0.661 nan 8.210 nan 0.000 0.459 318 G N 5.546 114.507 108.800 0.268 0.000 2.371 318 G HA2 0.662 4.622 3.960 -0.001 0.000 0.326 318 G HA3 0.662 4.622 3.960 -0.001 0.000 0.326 318 G C -1.407 173.685 174.900 0.320 0.000 1.127 318 G CA -0.292 44.973 45.100 0.275 0.000 0.885 318 G HN 0.613 nan 8.290 nan 0.000 0.477 319 Y N -0.454 119.882 120.300 0.060 0.000 2.558 319 Y HA 0.791 5.340 4.550 -0.001 0.000 0.333 319 Y C 0.144 176.058 175.900 0.023 0.000 1.125 319 Y CA -0.671 57.535 58.100 0.176 0.000 1.039 319 Y CB 1.316 39.904 38.460 0.214 0.000 1.331 319 Y HN 1.243 nan 8.280 nan 0.000 0.456 320 G N 0.676 109.688 108.800 0.353 0.000 2.452 320 G HA2 0.538 4.497 3.960 -0.001 0.000 0.224 320 G HA3 0.538 4.497 3.960 -0.001 0.000 0.224 320 G C -0.914 174.067 174.900 0.135 0.000 1.208 320 G CA -0.392 44.802 45.100 0.157 0.000 0.946 320 G HN 1.417 nan 8.290 nan 0.000 0.481 321 A N -0.743 122.120 122.820 0.072 0.000 2.632 321 A HA 0.477 4.796 4.320 -0.001 0.000 0.229 321 A C 2.045 179.627 177.584 -0.003 0.000 1.047 321 A CA 2.640 54.690 52.037 0.021 0.000 0.754 321 A CB -0.677 18.329 19.000 0.009 0.000 0.969 321 A HN 2.893 nan 8.150 nan 0.000 0.509 322 G N -0.351 108.420 108.800 -0.049 0.000 2.257 322 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.267 322 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.267 322 G C 0.488 175.323 174.900 -0.109 0.000 0.984 322 G CA 0.436 45.498 45.100 -0.064 0.000 0.626 322 G HN 2.116 nan 8.290 nan 0.000 0.540 323 L N -0.308 120.832 121.223 -0.139 0.000 3.571 323 L HA -0.095 4.245 4.340 -0.001 0.000 0.630 323 L C 0.574 177.407 176.870 -0.062 0.000 1.265 323 L CA 1.079 55.719 54.840 -0.333 0.000 0.998 323 L CB -2.039 39.586 42.059 -0.723 0.000 1.574 323 L HN 0.645 nan 8.230 nan 0.000 0.867 324 S N 0.400 116.206 115.700 0.178 0.000 2.607 324 S HA 0.953 5.423 4.470 -0.001 0.000 0.303 324 S C -0.653 174.272 174.600 0.541 0.000 1.086 324 S CA -0.503 57.875 58.200 0.297 0.000 0.995 324 S CB 2.350 65.700 63.200 0.249 0.000 1.084 324 S HN 0.437 nan 8.310 nan 0.000 0.507 325 Y N -1.539 119.005 120.300 0.407 0.000 2.544 325 Y HA 0.856 5.406 4.550 -0.000 0.000 0.342 325 Y C -1.051 174.878 175.900 0.048 0.000 1.062 325 Y CA -1.545 56.724 58.100 0.282 0.000 1.023 325 Y CB 0.897 39.511 38.460 0.257 0.000 1.308 325 Y HN 0.812 nan 8.280 nan 0.000 0.457 326 A N 1.866 124.786 122.820 0.166 0.000 2.465 326 A HA 0.959 5.278 4.320 -0.001 0.000 0.292 326 A C -1.522 176.108 177.584 0.077 0.000 1.041 326 A CA -0.112 51.853 52.037 -0.121 0.000 0.718 326 A CB 0.949 19.656 19.000 -0.488 0.000 1.266 326 A HN 1.877 nan 8.150 nan 0.000 0.403 327 A N 2.205 125.072 122.820 0.078 0.000 2.539 327 A HA 0.964 5.284 4.320 -0.001 0.000 0.296 327 A C -1.029 176.595 177.584 0.068 0.000 1.073 327 A CA -0.487 51.613 52.037 0.106 0.000 0.700 327 A CB 1.702 20.779 19.000 0.128 0.000 1.296 327 A HN 1.672 nan 8.150 nan 0.000 0.405 328 Q N 0.271 120.121 119.800 0.083 0.000 2.594 328 Q HA 0.496 4.835 4.340 -0.001 0.000 0.278 328 Q C -2.050 173.999 176.000 0.081 0.000 0.961 328 Q CA -0.711 55.131 55.803 0.065 0.000 0.844 328 Q CB 1.080 29.845 28.738 0.045 0.000 1.475 328 Q HN 0.605 nan 8.270 nan 0.000 0.389 329 V N 1.515 121.467 119.914 0.065 0.000 2.481 329 V HA 0.682 4.802 4.120 -0.001 0.000 0.286 329 V C 0.325 176.457 176.094 0.064 0.000 1.042 329 V CA -0.246 62.094 62.300 0.066 0.000 0.928 329 V CB 1.210 33.062 31.823 0.048 0.000 0.986 329 V HN 0.667 nan 8.190 nan 0.000 0.462 330 V N 3.250 123.207 119.914 0.072 0.000 3.159 330 V HA 0.717 4.836 4.120 -0.001 0.000 0.308 330 V C -0.778 175.354 176.094 0.063 0.000 1.190 330 V CA -1.276 61.066 62.300 0.069 0.000 1.037 330 V CB 2.494 34.368 31.823 0.086 0.000 1.060 330 V HN 0.694 nan 8.190 nan 0.000 0.437 331 R N 2.575 123.111 120.500 0.060 0.000 2.297 331 R HA 0.514 4.854 4.340 -0.001 0.000 0.308 331 R C -0.280 176.053 176.300 0.055 0.000 1.029 331 R CA -0.776 55.355 56.100 0.052 0.000 0.929 331 R CB 1.303 31.635 30.300 0.053 0.000 1.046 331 R HN 0.748 nan 8.270 nan 0.000 0.461 332 M N 4.971 124.599 119.600 0.047 0.000 2.249 332 M HA 0.102 4.582 4.480 -0.001 0.000 0.340 332 M C -1.656 174.669 176.300 0.043 0.000 1.166 332 M CA -1.532 53.795 55.300 0.044 0.000 1.115 332 M CB -0.069 32.551 32.600 0.034 0.000 1.606 332 M HN 0.313 nan 8.290 nan 0.000 0.448 333 P HA 0.330 nan 4.420 nan 0.000 0.306 333 P C -0.680 176.640 177.300 0.032 0.000 1.309 333 P CA -0.467 62.658 63.100 0.042 0.000 0.759 333 P CB 0.980 32.709 31.700 0.050 0.000 1.314 334 K N 0.000 120.418 120.400 0.030 0.000 2.780 334 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 334 K CA 0.000 56.301 56.287 0.024 0.000 0.838 334 K CB 0.000 32.514 32.500 0.023 0.000 1.064 334 K HN 0.000 nan 8.250 nan 0.000 0.543