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 1t5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSKVLVLKSS ILAGYSQSGQ LTDYFIEQWR EKHVADEITV RDLAANPVPV DATA SEQUENCE LDGELVGAMR XXXAPLTPRQ QDALALSDEL IAELKAHDVI VIAAPMYNFN DATA SEQUENCE IPTQLKNYFD LIARAGITFR YTEKGPEGLV TGKRAVVLSS RGGIHKDTPT DATA SEQUENCE DLIAPYLKVF LGFIGITDVN FVFAEGIAYG PEVAAKAQAD AKAAIDSVVA DATA SEQUENCE A 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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 S N 3.142 118.872 115.700 0.050 0.000 2.578 2 S HA 0.688 5.156 4.470 -0.003 0.000 0.301 2 S C -0.910 173.716 174.600 0.043 0.000 1.091 2 S CA -0.858 57.373 58.200 0.051 0.000 1.032 2 S CB 2.054 65.318 63.200 0.107 0.000 1.064 2 S HN 0.547 nan 8.310 nan 0.000 0.508 3 K N 1.552 121.942 120.400 -0.016 0.000 2.235 3 K HA 0.589 4.907 4.320 -0.003 0.000 0.266 3 K C -1.323 175.296 176.600 0.033 0.000 0.980 3 K CA -0.589 55.679 56.287 -0.032 0.000 0.849 3 K CB 1.621 33.969 32.500 -0.254 0.000 1.098 3 K HN 0.278 nan 8.250 nan 0.000 0.445 4 V N 4.253 124.188 119.914 0.036 0.000 2.435 4 V HA 0.317 4.435 4.120 -0.003 0.000 0.290 4 V C -0.737 175.333 176.094 -0.039 0.000 1.030 4 V CA -0.984 61.244 62.300 -0.120 0.000 0.881 4 V CB 1.356 32.946 31.823 -0.388 0.000 0.983 4 V HN 0.536 nan 8.190 nan 0.000 0.445 5 L N 6.658 127.765 121.223 -0.194 0.000 2.313 5 L HA 0.718 5.056 4.340 -0.003 0.000 0.283 5 L C -0.559 176.123 176.870 -0.314 0.000 1.013 5 L CA 0.039 54.642 54.840 -0.395 0.000 0.816 5 L CB 1.728 43.456 42.059 -0.552 0.000 1.236 5 L HN 0.438 nan 8.230 nan 0.000 0.419 6 V N 6.727 126.474 119.914 -0.280 0.000 2.409 6 V HA 0.442 4.561 4.120 -0.003 0.000 0.291 6 V C -0.194 175.743 176.094 -0.262 0.000 1.020 6 V CA -0.504 61.638 62.300 -0.264 0.000 0.848 6 V CB 1.536 33.242 31.823 -0.195 0.000 0.990 6 V HN 0.597 nan 8.190 nan 0.000 0.430 7 L N 5.765 126.812 121.223 -0.294 0.000 2.276 7 L HA 0.540 4.879 4.340 -0.003 0.000 0.286 7 L C 0.102 176.805 176.870 -0.278 0.000 1.024 7 L CA -0.397 54.240 54.840 -0.338 0.000 0.826 7 L CB 1.185 42.959 42.059 -0.474 0.000 1.211 7 L HN 0.529 nan 8.230 nan 0.000 0.422 8 K N 1.243 121.507 120.400 -0.228 0.000 2.130 8 K HA 0.403 4.722 4.320 -0.003 0.000 0.268 8 K C 0.469 176.959 176.600 -0.182 0.000 0.983 8 K CA -0.281 55.902 56.287 -0.174 0.000 0.893 8 K CB 1.833 34.262 32.500 -0.119 0.000 1.066 8 K HN 0.644 nan 8.250 nan 0.000 0.450 9 S N -0.637 114.963 115.700 -0.167 0.000 2.744 9 S HA 0.009 4.478 4.470 -0.003 0.000 0.265 9 S C 0.528 175.064 174.600 -0.107 0.000 1.065 9 S CA -0.492 57.606 58.200 -0.169 0.000 1.191 9 S CB 0.482 63.534 63.200 -0.247 0.000 1.150 9 S HN 0.416 nan 8.310 nan 0.000 0.646 10 S N 2.102 117.765 115.700 -0.060 0.000 2.568 10 S HA 0.282 4.751 4.470 -0.003 0.000 0.282 10 S C 1.079 175.740 174.600 0.102 0.000 1.338 10 S CA -0.322 57.914 58.200 0.061 0.000 1.045 10 S CB -0.028 63.215 63.200 0.071 0.000 0.873 10 S HN 0.594 nan 8.310 nan 0.000 0.516 11 I N 2.487 123.177 120.570 0.200 0.000 3.928 11 I HA 0.287 4.455 4.170 -0.003 0.000 0.335 11 I C 0.485 176.648 176.117 0.077 0.000 1.325 11 I CA 0.171 61.539 61.300 0.112 0.000 1.107 11 I CB -0.130 37.932 38.000 0.103 0.000 1.014 11 I HN 0.480 nan 8.210 nan 0.000 0.400 12 L N 1.572 122.855 121.223 0.100 0.000 2.628 12 L HA 0.453 4.792 4.340 -0.003 0.000 0.229 12 L C 1.752 178.700 176.870 0.130 0.000 1.137 12 L CA 0.283 55.188 54.840 0.109 0.000 0.909 12 L CB -0.513 41.619 42.059 0.122 0.000 1.137 12 L HN 0.512 nan 8.230 nan 0.000 0.470 13 A N 1.241 124.106 122.820 0.074 0.000 5.395 13 A HA -0.367 3.952 4.320 -0.003 0.000 0.324 13 A C 1.772 179.350 177.584 -0.009 0.000 1.813 13 A CA 1.497 53.555 52.037 0.034 0.000 0.714 13 A CB -1.885 17.140 19.000 0.041 0.000 1.374 13 A HN 0.451 nan 8.150 nan 0.000 0.390 14 G N -3.127 105.616 108.800 -0.096 0.000 2.479 14 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.220 14 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.220 14 G C 0.988 175.679 174.900 -0.348 0.000 1.115 14 G CA 1.838 46.780 45.100 -0.262 0.000 0.757 14 G HN 0.764 nan 8.290 nan 0.000 0.560 15 Y N 0.599 120.903 120.300 0.007 0.000 2.461 15 Y HA 0.357 4.906 4.550 -0.002 0.000 0.277 15 Y C 1.666 177.574 175.900 0.013 0.000 1.182 15 Y CA -0.568 57.536 58.100 0.007 0.000 1.276 15 Y CB 0.083 38.543 38.460 0.000 0.000 1.087 15 Y HN 0.093 nan 8.280 nan 0.000 0.519 16 S N 0.921 116.682 115.700 0.102 0.000 2.516 16 S HA -0.013 4.456 4.470 -0.003 0.000 0.282 16 S C 1.280 175.918 174.600 0.063 0.000 1.286 16 S CA -0.476 57.775 58.200 0.084 0.000 1.066 16 S CB 0.663 63.896 63.200 0.056 0.000 0.884 16 S HN 0.327 nan 8.310 nan 0.000 0.491 17 Q N 3.286 123.127 119.800 0.069 0.000 2.049 17 Q HA -0.074 4.264 4.340 -0.003 0.000 0.198 17 Q C 2.513 178.538 176.000 0.042 0.000 0.971 17 Q CA 1.927 57.763 55.803 0.054 0.000 0.833 17 Q CB -0.917 27.855 28.738 0.055 0.000 0.896 17 Q HN 0.961 nan 8.270 nan 0.000 0.434 18 S N -0.342 115.379 115.700 0.034 0.000 2.402 18 S HA -0.060 4.408 4.470 -0.003 0.000 0.229 18 S C 2.044 176.647 174.600 0.005 0.000 1.021 18 S CA 1.141 59.347 58.200 0.010 0.000 0.974 18 S CB -0.589 62.597 63.200 -0.022 0.000 0.800 18 S HN 0.388 nan 8.310 nan 0.000 0.484 19 G N 0.951 109.756 108.800 0.009 0.000 2.422 19 G HA2 -0.106 3.852 3.960 -0.003 0.000 0.218 19 G HA3 -0.106 3.852 3.960 -0.003 0.000 0.218 19 G C 1.519 176.434 174.900 0.026 0.000 1.140 19 G CA 0.559 45.661 45.100 0.003 0.000 0.775 19 G HN 0.593 nan 8.290 nan 0.000 0.545 20 Q N -0.434 119.388 119.800 0.037 0.000 2.119 20 Q HA 0.129 4.468 4.340 -0.003 0.000 0.201 20 Q C 2.575 178.634 176.000 0.099 0.000 0.972 20 Q CA 0.603 56.439 55.803 0.055 0.000 0.847 20 Q CB -0.152 28.610 28.738 0.040 0.000 0.903 20 Q HN 0.432 nan 8.270 nan 0.000 0.433 21 L N 0.176 121.454 121.223 0.091 0.000 2.109 21 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 21 L C 2.677 179.662 176.870 0.192 0.000 1.086 21 L CA 1.507 56.434 54.840 0.144 0.000 0.760 21 L CB -0.801 41.316 42.059 0.097 0.000 0.910 21 L HN 0.401 nan 8.230 nan 0.000 0.437 22 T N -4.144 110.471 114.554 0.102 0.000 2.821 22 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 22 T C 1.488 176.273 174.700 0.142 0.000 1.046 22 T CA 1.146 63.294 62.100 0.080 0.000 1.139 22 T CB -0.281 68.571 68.868 -0.025 0.000 0.871 22 T HN 0.168 nan 8.240 nan 0.000 0.454 23 D N 0.283 120.756 120.400 0.123 0.000 2.117 23 D HA -0.058 4.581 4.640 -0.003 0.000 0.197 23 D C 1.659 178.061 176.300 0.169 0.000 0.987 23 D CA 1.046 55.117 54.000 0.119 0.000 0.829 23 D CB -0.545 40.310 40.800 0.090 0.000 0.961 23 D HN 0.501 nan 8.370 nan 0.000 0.460 24 Y N 0.343 120.702 120.300 0.098 0.000 2.181 24 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 24 Y C 2.128 178.107 175.900 0.132 0.000 1.146 24 Y CA 1.153 59.310 58.100 0.095 0.000 1.164 24 Y CB -0.608 37.903 38.460 0.084 0.000 0.982 24 Y HN -0.072 nan 8.280 nan 0.000 0.515 25 F N 0.159 120.129 119.950 0.034 0.000 2.095 25 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 25 F C 2.123 177.923 175.800 0.000 0.000 1.104 25 F CA 2.082 60.078 58.000 -0.007 0.000 1.232 25 F CB -0.462 38.561 39.000 0.039 0.000 0.987 25 F HN 0.023 nan 8.300 nan 0.000 0.475 26 I N 0.277 121.014 120.570 0.278 0.000 2.226 26 I HA -0.312 3.857 4.170 -0.003 0.000 0.245 26 I C 2.506 178.671 176.117 0.081 0.000 1.100 26 I CA 1.883 63.304 61.300 0.201 0.000 1.374 26 I CB -0.729 37.353 38.000 0.136 0.000 1.057 26 I HN 0.296 nan 8.210 nan 0.000 0.413 27 E N 0.749 120.943 120.200 -0.010 0.000 2.038 27 E HA -0.288 4.060 4.350 -0.003 0.000 0.195 27 E C 2.199 178.711 176.600 -0.146 0.000 1.000 27 E CA 1.389 57.749 56.400 -0.067 0.000 0.803 27 E CB 0.041 29.692 29.700 -0.082 0.000 0.750 27 E HN 0.424 nan 8.360 nan 0.000 0.448 28 Q N -0.174 119.435 119.800 -0.318 0.000 2.119 28 Q HA -0.157 4.181 4.340 -0.003 0.000 0.201 28 Q C 1.863 177.724 176.000 -0.232 0.000 0.972 28 Q CA 1.052 56.640 55.803 -0.358 0.000 0.847 28 Q CB -0.611 27.778 28.738 -0.582 0.000 0.903 28 Q HN 0.566 nan 8.270 nan 0.000 0.433 29 W N 1.852 122.953 121.300 -0.333 0.000 2.381 29 W HA -0.118 4.540 4.660 -0.003 0.000 0.301 29 W C 1.743 178.242 176.519 -0.034 0.000 1.205 29 W CA 1.109 58.352 57.345 -0.170 0.000 1.285 29 W CB -0.028 29.351 29.460 -0.136 0.000 1.133 29 W HN 0.157 nan 8.180 nan 0.000 0.521 30 R N 0.120 120.728 120.500 0.180 0.000 2.120 30 R HA -0.175 4.163 4.340 -0.003 0.000 0.234 30 R C 2.178 178.468 176.300 -0.017 0.000 1.123 30 R CA 1.622 57.791 56.100 0.116 0.000 0.975 30 R CB -0.524 29.833 30.300 0.094 0.000 0.866 30 R HN 0.275 nan 8.270 nan 0.000 0.446 31 E N 0.988 121.136 120.200 -0.088 0.000 2.072 31 E HA -0.205 4.143 4.350 -0.003 0.000 0.190 31 E C 1.916 178.388 176.600 -0.214 0.000 0.982 31 E CA 1.084 57.407 56.400 -0.130 0.000 0.803 31 E CB 0.175 29.792 29.700 -0.139 0.000 0.755 31 E HN 0.139 nan 8.360 nan 0.000 0.453 32 K N -0.534 119.656 120.400 -0.349 0.000 2.116 32 K HA -0.077 4.241 4.320 -0.003 0.000 0.203 32 K C 0.207 176.356 176.600 -0.751 0.000 1.052 32 K CA 0.846 56.775 56.287 -0.596 0.000 0.952 32 K CB 0.182 32.182 32.500 -0.833 0.000 0.729 32 K HN 0.174 nan 8.250 nan 0.000 0.446 33 H N 1.197 120.068 119.070 -0.332 0.000 2.530 33 H HA 0.080 4.633 4.556 -0.005 0.000 0.246 33 H C 0.941 176.230 175.328 -0.065 0.000 1.346 33 H CA -0.135 55.786 56.048 -0.212 0.000 1.424 33 H CB 1.437 31.033 29.762 -0.277 0.000 1.445 33 H HN 0.048 nan 8.280 nan 0.000 0.511 34 V N -0.074 119.846 119.914 0.011 0.000 2.867 34 V HA -0.103 4.015 4.120 -0.003 0.000 0.260 34 V C 1.869 178.000 176.094 0.062 0.000 1.099 34 V CA 1.770 64.087 62.300 0.029 0.000 1.122 34 V CB -0.546 31.274 31.823 -0.005 0.000 0.708 34 V HN 0.548 nan 8.190 nan 0.000 0.490 35 A N -0.622 122.246 122.820 0.080 0.000 2.220 35 A HA 0.204 4.522 4.320 -0.003 0.000 0.211 35 A C 0.711 178.356 177.584 0.102 0.000 1.176 35 A CA 0.108 52.190 52.037 0.075 0.000 0.834 35 A CB -0.380 18.654 19.000 0.056 0.000 0.868 35 A HN 0.532 nan 8.150 nan 0.000 0.488 36 D N 1.856 122.355 120.400 0.165 0.000 2.424 36 D HA 0.246 4.885 4.640 -0.003 0.000 0.244 36 D C -0.104 176.291 176.300 0.158 0.000 1.134 36 D CA 0.475 54.594 54.000 0.199 0.000 0.881 36 D CB 0.557 41.596 40.800 0.398 0.000 1.191 36 D HN 0.421 nan 8.370 nan 0.000 0.445 37 E N 1.641 121.904 120.200 0.104 0.000 2.200 37 E HA 0.395 4.744 4.350 -0.003 0.000 0.283 37 E C -0.131 176.520 176.600 0.085 0.000 1.015 37 E CA -0.406 56.041 56.400 0.078 0.000 0.819 37 E CB 1.517 31.241 29.700 0.040 0.000 1.081 37 E HN 0.328 nan 8.360 nan 0.000 0.397 38 I N 2.378 122.996 120.570 0.080 0.000 2.378 38 I HA 0.223 4.392 4.170 -0.003 0.000 0.291 38 I C -0.262 175.884 176.117 0.049 0.000 0.992 38 I CA -0.532 60.800 61.300 0.054 0.000 1.154 38 I CB 1.943 39.972 38.000 0.048 0.000 1.315 38 I HN 0.366 nan 8.210 nan 0.000 0.448 39 T N 5.623 120.194 114.554 0.029 0.000 2.792 39 T HA 0.503 4.851 4.350 -0.003 0.000 0.280 39 T C -0.330 174.309 174.700 -0.102 0.000 0.990 39 T CA -0.469 61.625 62.100 -0.009 0.000 0.960 39 T CB 1.938 70.814 68.868 0.013 0.000 0.939 39 T HN 0.176 nan 8.240 nan 0.000 0.439 40 V N 3.887 123.754 119.914 -0.078 0.000 2.448 40 V HA 0.566 4.685 4.120 -0.003 0.000 0.295 40 V C 0.058 176.089 176.094 -0.104 0.000 1.025 40 V CA -0.938 61.301 62.300 -0.102 0.000 0.859 40 V CB 1.648 33.430 31.823 -0.068 0.000 0.988 40 V HN 0.725 nan 8.190 nan 0.000 0.431 41 R N 2.965 123.379 120.500 -0.144 0.000 2.337 41 R HA 0.351 4.689 4.340 -0.003 0.000 0.319 41 R C -1.064 175.148 176.300 -0.147 0.000 0.954 41 R CA -0.516 55.504 56.100 -0.133 0.000 0.840 41 R CB 1.034 31.241 30.300 -0.155 0.000 1.164 41 R HN 0.762 nan 8.270 nan 0.000 0.472 42 D N 5.761 126.099 120.400 -0.103 0.000 2.380 42 D HA 0.082 4.720 4.640 -0.003 0.000 0.230 42 D C 0.956 177.201 176.300 -0.092 0.000 1.154 42 D CA -0.233 53.709 54.000 -0.097 0.000 0.859 42 D CB 1.129 41.890 40.800 -0.064 0.000 1.045 42 D HN 0.643 nan 8.370 nan 0.000 0.495 43 L N 2.755 123.903 121.223 -0.126 0.000 2.551 43 L HA -0.000 4.338 4.340 -0.003 0.000 0.228 43 L C 2.033 178.864 176.870 -0.065 0.000 1.153 43 L CA 0.386 55.161 54.840 -0.107 0.000 0.851 43 L CB -0.065 41.892 42.059 -0.170 0.000 0.959 43 L HN 0.377 nan 8.230 nan 0.000 0.451 44 A N -0.266 122.522 122.820 -0.053 0.000 1.942 44 A HA 0.229 4.547 4.320 -0.003 0.000 0.209 44 A C 2.474 180.048 177.584 -0.017 0.000 1.214 44 A CA 0.847 52.870 52.037 -0.024 0.000 0.686 44 A CB -0.330 18.665 19.000 -0.009 0.000 0.871 44 A HN 0.258 nan 8.150 nan 0.000 0.460 45 A N 0.134 122.940 122.820 -0.023 0.000 1.930 45 A HA -0.025 4.293 4.320 -0.003 0.000 0.217 45 A C 0.647 178.223 177.584 -0.014 0.000 1.175 45 A CA 1.379 53.407 52.037 -0.016 0.000 0.627 45 A CB -0.372 18.616 19.000 -0.020 0.000 0.815 45 A HN 0.528 nan 8.150 nan 0.000 0.443 46 N N 0.297 118.984 118.700 -0.020 0.000 2.841 46 N HA 0.307 5.046 4.740 -0.003 0.000 0.257 46 N C -3.032 172.471 175.510 -0.011 0.000 1.396 46 N CA -1.191 51.851 53.050 -0.013 0.000 0.823 46 N CB 1.388 39.867 38.487 -0.014 0.000 1.162 46 N HN 0.264 nan 8.380 nan 0.000 0.503 47 P HA 0.016 nan 4.420 nan 0.000 0.269 47 P C -0.390 176.917 177.300 0.011 0.000 1.209 47 P CA -0.077 63.022 63.100 -0.002 0.000 0.776 47 P CB 1.159 32.858 31.700 -0.000 0.000 0.876 48 V N 5.014 124.940 119.914 0.019 0.000 2.472 48 V HA 0.293 4.412 4.120 -0.003 0.000 0.290 48 V C -1.551 174.556 176.094 0.022 0.000 1.037 48 V CA -1.845 60.476 62.300 0.034 0.000 0.908 48 V CB 0.993 32.856 31.823 0.066 0.000 0.985 48 V HN 0.630 nan 8.190 nan 0.000 0.454 49 P HA 0.135 nan 4.420 nan 0.000 0.272 49 P C -0.388 176.922 177.300 0.017 0.000 1.230 49 P CA -0.088 63.022 63.100 0.017 0.000 0.788 49 P CB 0.812 32.522 31.700 0.016 0.000 0.949 50 V N 2.647 122.570 119.914 0.015 0.000 2.637 50 V HA -0.070 4.048 4.120 -0.003 0.000 0.296 50 V C 1.035 177.140 176.094 0.019 0.000 1.046 50 V CA -0.173 62.136 62.300 0.015 0.000 1.066 50 V CB 0.423 32.254 31.823 0.012 0.000 0.968 50 V HN 0.416 nan 8.190 nan 0.000 0.483 51 L N 6.989 128.226 121.223 0.024 0.000 2.456 51 L HA 0.333 4.671 4.340 -0.003 0.000 0.277 51 L C 0.074 176.959 176.870 0.025 0.000 1.124 51 L CA 0.390 55.248 54.840 0.029 0.000 0.880 51 L CB -0.024 42.059 42.059 0.039 0.000 1.192 51 L HN 0.886 nan 8.230 nan 0.000 0.463 52 D N 2.599 123.013 120.400 0.022 0.000 2.654 52 D HA 0.375 5.014 4.640 -0.003 0.000 0.255 52 D C 0.958 177.270 176.300 0.020 0.000 1.101 52 D CA -0.143 53.869 54.000 0.019 0.000 1.116 52 D CB 0.572 41.382 40.800 0.015 0.000 1.348 52 D HN 0.385 nan 8.370 nan 0.000 0.609 53 G N -0.477 108.334 108.800 0.018 0.000 2.440 53 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.218 53 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.218 53 G C 1.204 176.114 174.900 0.017 0.000 1.154 53 G CA 1.179 46.289 45.100 0.018 0.000 0.767 53 G HN 0.681 nan 8.290 nan 0.000 0.552 54 E N -0.140 120.069 120.200 0.015 0.000 2.072 54 E HA -0.039 4.309 4.350 -0.003 0.000 0.191 54 E C 2.556 179.166 176.600 0.016 0.000 0.985 54 E CA 0.523 56.932 56.400 0.014 0.000 0.801 54 E CB -0.158 29.549 29.700 0.012 0.000 0.750 54 E HN 0.462 nan 8.360 nan 0.000 0.452 55 L N 0.146 121.380 121.223 0.018 0.000 2.109 55 L HA -0.102 4.237 4.340 -0.003 0.000 0.207 55 L C 2.599 179.484 176.870 0.025 0.000 1.086 55 L CA 0.499 55.351 54.840 0.020 0.000 0.760 55 L CB -0.398 41.674 42.059 0.021 0.000 0.910 55 L HN 0.137 nan 8.230 nan 0.000 0.437 56 V N 0.527 120.458 119.914 0.029 0.000 2.515 56 V HA -0.152 3.966 4.120 -0.003 0.000 0.250 56 V C 2.375 178.488 176.094 0.031 0.000 1.058 56 V CA 1.967 64.288 62.300 0.035 0.000 1.064 56 V CB -0.366 31.481 31.823 0.039 0.000 0.675 56 V HN 0.514 nan 8.190 nan 0.000 0.461 57 G N -0.864 107.950 108.800 0.024 0.000 2.422 57 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.218 57 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.218 57 G C 1.725 176.636 174.900 0.018 0.000 1.140 57 G CA 0.884 45.996 45.100 0.021 0.000 0.775 57 G HN 0.684 nan 8.290 nan 0.000 0.545 58 A N 0.658 123.489 122.820 0.017 0.000 1.930 58 A HA 0.140 4.459 4.320 -0.003 0.000 0.217 58 A C 2.249 179.841 177.584 0.014 0.000 1.175 58 A CA 1.243 53.289 52.037 0.014 0.000 0.627 58 A CB -0.282 18.726 19.000 0.013 0.000 0.815 58 A HN 0.374 nan 8.150 nan 0.000 0.443 59 M N -0.098 119.513 119.600 0.019 0.000 2.691 59 M HA 0.071 4.549 4.480 -0.003 0.000 0.227 59 M C 0.533 176.844 176.300 0.018 0.000 1.120 59 M CA 0.446 55.757 55.300 0.019 0.000 1.034 59 M CB -0.258 32.359 32.600 0.029 0.000 1.675 59 M HN 0.586 nan 8.290 nan 0.000 0.514 65 P HA 0.556 nan 4.420 nan 0.000 0.269 65 P C -0.888 176.415 177.300 0.005 0.000 1.209 65 P CA -0.197 62.905 63.100 0.004 0.000 0.776 65 P CB 0.297 31.999 31.700 0.003 0.000 0.876 66 L N 1.241 122.467 121.223 0.005 0.000 2.334 66 L HA 0.378 4.716 4.340 -0.003 0.000 0.275 66 L C 1.067 177.940 176.870 0.005 0.000 1.036 66 L CA -0.829 54.014 54.840 0.005 0.000 0.807 66 L CB 1.449 43.511 42.059 0.005 0.000 1.231 66 L HN 0.548 nan 8.230 nan 0.000 0.438 67 T N -1.298 113.260 114.554 0.006 0.000 2.828 67 T HA 0.204 4.552 4.350 -0.003 0.000 0.290 67 T C -1.958 172.746 174.700 0.006 0.000 1.019 67 T CA -1.497 60.607 62.100 0.006 0.000 1.031 67 T CB 1.141 70.013 68.868 0.006 0.000 1.001 67 T HN 0.335 nan 8.240 nan 0.000 0.531 68 P HA -0.068 nan 4.420 nan 0.000 0.216 68 P C 1.743 179.047 177.300 0.007 0.000 1.150 68 P CA 0.852 63.956 63.100 0.006 0.000 0.837 68 P CB 0.026 31.729 31.700 0.005 0.000 0.786 69 R N 0.123 120.627 120.500 0.007 0.000 2.083 69 R HA -0.192 4.146 4.340 -0.003 0.000 0.237 69 R C 2.199 178.505 176.300 0.009 0.000 1.137 69 R CA 1.769 57.874 56.100 0.008 0.000 0.951 69 R CB -0.511 29.794 30.300 0.008 0.000 0.851 69 R HN 0.228 nan 8.270 nan 0.000 0.434 70 Q N -0.261 119.545 119.800 0.009 0.000 2.084 70 Q HA -0.231 4.107 4.340 -0.003 0.000 0.202 70 Q C 2.166 178.172 176.000 0.009 0.000 0.978 70 Q CA 1.651 57.460 55.803 0.010 0.000 0.844 70 Q CB -0.047 28.697 28.738 0.009 0.000 0.898 70 Q HN 0.286 nan 8.270 nan 0.000 0.426 71 Q N 1.058 120.862 119.800 0.007 0.000 2.061 71 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 71 Q C 1.240 177.244 176.000 0.007 0.000 0.984 71 Q CA 1.838 57.645 55.803 0.006 0.000 0.846 71 Q CB -0.064 28.677 28.738 0.006 0.000 0.902 71 Q HN 0.306 nan 8.270 nan 0.000 0.421 72 D N -0.607 119.798 120.400 0.008 0.000 2.117 72 D HA -0.112 4.527 4.640 -0.003 0.000 0.197 72 D C 1.578 177.885 176.300 0.011 0.000 0.987 72 D CA 1.481 55.486 54.000 0.009 0.000 0.829 72 D CB -0.402 40.403 40.800 0.009 0.000 0.961 72 D HN 0.390 nan 8.370 nan 0.000 0.460 73 A N 0.351 123.178 122.820 0.011 0.000 1.930 73 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 73 A C 2.084 179.675 177.584 0.011 0.000 1.175 73 A CA 0.827 52.872 52.037 0.013 0.000 0.627 73 A CB -0.636 18.372 19.000 0.014 0.000 0.815 73 A HN 0.226 nan 8.150 nan 0.000 0.443 74 L N -0.284 120.945 121.223 0.009 0.000 2.093 74 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 74 L C 2.683 179.556 176.870 0.005 0.000 1.085 74 L CA 1.997 56.841 54.840 0.007 0.000 0.755 74 L CB -0.759 41.303 42.059 0.005 0.000 0.904 74 L HN 0.344 nan 8.230 nan 0.000 0.435 75 A N -0.909 121.915 122.820 0.007 0.000 1.933 75 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 75 A C 2.208 179.798 177.584 0.011 0.000 1.175 75 A CA 1.796 53.838 52.037 0.008 0.000 0.628 75 A CB -0.896 18.110 19.000 0.008 0.000 0.814 75 A HN 0.447 nan 8.150 nan 0.000 0.444 76 L N -0.196 121.035 121.223 0.013 0.000 2.056 76 L HA -0.077 4.261 4.340 -0.003 0.000 0.207 76 L C 2.587 179.466 176.870 0.015 0.000 1.078 76 L CA 2.538 57.389 54.840 0.019 0.000 0.749 76 L CB -0.829 41.243 42.059 0.022 0.000 0.901 76 L HN 0.354 nan 8.230 nan 0.000 0.433 77 S N -0.705 114.999 115.700 0.005 0.000 2.359 77 S HA -0.222 4.247 4.470 -0.003 0.000 0.224 77 S C 1.737 176.333 174.600 -0.008 0.000 1.035 77 S CA 1.691 59.886 58.200 -0.008 0.000 1.018 77 S CB -0.489 62.709 63.200 -0.004 0.000 0.876 77 S HN 0.607 nan 8.310 nan 0.000 0.448 78 D N 0.974 121.373 120.400 -0.001 0.000 2.117 78 D HA -0.105 4.533 4.640 -0.003 0.000 0.197 78 D C 1.988 178.295 176.300 0.010 0.000 0.987 78 D CA 1.284 55.284 54.000 0.000 0.000 0.829 78 D CB -0.590 40.211 40.800 0.001 0.000 0.961 78 D HN 0.676 nan 8.370 nan 0.000 0.460 79 E N 0.353 120.564 120.200 0.018 0.000 2.058 79 E HA -0.157 4.192 4.350 -0.003 0.000 0.194 79 E C 2.315 178.944 176.600 0.048 0.000 0.997 79 E CA 0.657 57.077 56.400 0.032 0.000 0.801 79 E CB -0.106 29.614 29.700 0.034 0.000 0.746 79 E HN 0.217 nan 8.360 nan 0.000 0.450 80 L N 0.582 121.833 121.223 0.047 0.000 2.046 80 L HA -0.205 4.134 4.340 -0.003 0.000 0.208 80 L C 2.625 179.526 176.870 0.052 0.000 1.077 80 L CA 1.009 55.895 54.840 0.076 0.000 0.747 80 L CB -0.402 41.668 42.059 0.019 0.000 0.896 80 L HN 0.250 nan 8.230 nan 0.000 0.432 81 I N -0.105 120.469 120.570 0.007 0.000 2.202 81 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 81 I C 2.827 178.964 176.117 0.033 0.000 1.091 81 I CA 1.146 62.451 61.300 0.008 0.000 1.368 81 I CB -0.458 37.535 38.000 -0.013 0.000 1.058 81 I HN 0.196 nan 8.210 nan 0.000 0.410 82 A N 0.275 123.115 122.820 0.033 0.000 1.933 82 A HA -0.275 4.043 4.320 -0.003 0.000 0.218 82 A C 2.308 179.938 177.584 0.077 0.000 1.175 82 A CA 1.993 54.054 52.037 0.040 0.000 0.628 82 A CB -0.651 18.367 19.000 0.030 0.000 0.814 82 A HN 0.517 nan 8.150 nan 0.000 0.444 83 E N -0.584 119.676 120.200 0.101 0.000 2.051 83 E HA -0.209 4.140 4.350 -0.003 0.000 0.192 83 E C 1.931 178.654 176.600 0.205 0.000 0.991 83 E CA 1.399 57.895 56.400 0.160 0.000 0.799 83 E CB -0.226 29.536 29.700 0.103 0.000 0.748 83 E HN 0.436 nan 8.360 nan 0.000 0.449 84 L N 1.542 122.847 121.223 0.137 0.000 2.012 84 L HA -0.180 4.158 4.340 -0.003 0.000 0.210 84 L C 2.040 178.979 176.870 0.115 0.000 1.073 84 L CA 1.949 56.865 54.840 0.127 0.000 0.748 84 L CB -0.288 41.852 42.059 0.135 0.000 0.891 84 L HN -0.011 nan 8.230 nan 0.000 0.431 85 K N -0.712 119.736 120.400 0.081 0.000 2.211 85 K HA -0.016 4.303 4.320 -0.003 0.000 0.203 85 K C 1.883 178.510 176.600 0.045 0.000 1.050 85 K CA 0.985 57.299 56.287 0.045 0.000 0.945 85 K CB -0.248 32.262 32.500 0.017 0.000 0.732 85 K HN 0.481 nan 8.250 nan 0.000 0.451 86 A N 0.772 123.639 122.820 0.079 0.000 2.167 86 A HA -0.018 4.300 4.320 -0.003 0.000 0.214 86 A C 0.117 177.629 177.584 -0.119 0.000 1.151 86 A CA 0.598 52.633 52.037 -0.004 0.000 0.735 86 A CB -0.211 18.784 19.000 -0.009 0.000 0.802 86 A HN 0.189 nan 8.150 nan 0.000 0.467 87 H N -1.109 117.948 119.070 -0.022 0.000 2.567 87 H HA 0.398 4.952 4.556 -0.003 0.000 0.345 87 H C 0.151 175.451 175.328 -0.048 0.000 1.169 87 H CA -0.536 55.488 56.048 -0.040 0.000 1.227 87 H CB 1.173 30.901 29.762 -0.056 0.000 1.607 87 H HN 0.122 nan 8.280 nan 0.000 0.534 88 D N 0.671 121.091 120.400 0.033 0.000 2.323 88 D HA 0.039 4.677 4.640 -0.003 0.000 0.218 88 D C -0.137 176.144 176.300 -0.031 0.000 0.973 88 D CA 0.752 54.750 54.000 -0.003 0.000 0.890 88 D CB 0.817 41.612 40.800 -0.008 0.000 1.011 88 D HN 0.080 nan 8.370 nan 0.000 0.499 89 V N 3.036 122.898 119.914 -0.086 0.000 2.409 89 V HA 0.246 4.364 4.120 -0.003 0.000 0.291 89 V C -0.385 175.583 176.094 -0.209 0.000 1.020 89 V CA -0.664 61.525 62.300 -0.184 0.000 0.848 89 V CB 2.355 33.942 31.823 -0.392 0.000 0.990 89 V HN -0.009 nan 8.190 nan 0.000 0.430 90 I N 5.903 126.354 120.570 -0.198 0.000 2.354 90 I HA 0.414 4.582 4.170 -0.003 0.000 0.286 90 I C -0.130 175.803 176.117 -0.306 0.000 1.007 90 I CA -0.644 60.530 61.300 -0.211 0.000 1.167 90 I CB 1.474 39.404 38.000 -0.117 0.000 1.320 90 I HN 0.228 nan 8.210 nan 0.000 0.458 91 V N 7.698 127.377 119.914 -0.392 0.000 2.370 91 V HA 0.478 4.596 4.120 -0.003 0.000 0.283 91 V C 0.233 176.114 176.094 -0.355 0.000 1.023 91 V CA -0.448 61.553 62.300 -0.499 0.000 0.857 91 V CB 1.866 33.245 31.823 -0.740 0.000 0.985 91 V HN 0.440 nan 8.190 nan 0.000 0.443 92 I N 4.170 124.559 120.570 -0.301 0.000 2.389 92 I HA 0.624 4.792 4.170 -0.003 0.000 0.288 92 I C 0.442 176.432 176.117 -0.212 0.000 0.999 92 I CA -0.613 60.548 61.300 -0.233 0.000 1.129 92 I CB 1.822 39.739 38.000 -0.138 0.000 1.288 92 I HN 0.639 nan 8.210 nan 0.000 0.444 93 A N 5.370 128.066 122.820 -0.207 0.000 2.309 93 A HA 0.752 5.071 4.320 -0.003 0.000 0.290 93 A C 0.267 177.748 177.584 -0.171 0.000 1.206 93 A CA -0.271 51.666 52.037 -0.168 0.000 0.850 93 A CB 0.361 19.271 19.000 -0.150 0.000 1.118 93 A HN 0.859 nan 8.150 nan 0.000 0.523 94 A N 5.374 128.113 122.820 -0.135 0.000 3.216 94 A HA 0.632 4.950 4.320 -0.003 0.000 0.321 94 A C -2.694 174.820 177.584 -0.118 0.000 1.042 94 A CA -1.224 50.736 52.037 -0.129 0.000 0.838 94 A CB 0.420 19.397 19.000 -0.039 0.000 1.136 94 A HN 0.611 nan 8.150 nan 0.000 0.483 95 P HA 0.185 nan 4.420 nan 0.000 0.274 95 P C -0.161 177.020 177.300 -0.199 0.000 1.256 95 P CA -0.353 62.659 63.100 -0.146 0.000 0.795 95 P CB 0.763 32.387 31.700 -0.127 0.000 1.038 96 M N 1.842 121.413 119.600 -0.049 0.000 2.080 96 M HA 0.285 4.763 4.480 -0.003 0.000 0.350 96 M C -1.488 174.895 176.300 0.139 0.000 1.173 96 M CA -0.513 54.767 55.300 -0.032 0.000 1.052 96 M CB 0.172 32.725 32.600 -0.078 0.000 1.577 96 M HN 0.205 nan 8.290 nan 0.000 0.455 97 Y N 3.716 123.948 120.300 -0.113 0.000 2.345 97 Y HA 0.309 4.857 4.550 -0.003 0.000 0.331 97 Y C 0.257 176.064 175.900 -0.154 0.000 0.959 97 Y CA -1.303 56.721 58.100 -0.127 0.000 1.204 97 Y CB 0.662 39.074 38.460 -0.080 0.000 1.135 97 Y HN 0.867 nan 8.280 nan 0.000 0.477 98 N N 2.982 121.612 118.700 -0.117 0.000 2.725 98 N HA -0.277 4.461 4.740 -0.003 0.000 0.251 98 N C -0.613 174.859 175.510 -0.064 0.000 1.031 98 N CA 0.701 53.641 53.050 -0.184 0.000 0.720 98 N CB -1.224 37.257 38.487 -0.011 0.000 0.930 98 N HN 0.637 nan 8.380 nan 0.000 0.543 99 F N -4.273 115.657 119.950 -0.034 0.000 2.871 99 F HA -0.318 4.207 4.527 -0.003 0.000 0.326 99 F C 0.931 176.695 175.800 -0.059 0.000 0.675 99 F CA 0.895 58.849 58.000 -0.076 0.000 1.188 99 F CB -1.639 37.326 39.000 -0.058 0.000 1.567 99 F HN 0.492 nan 8.300 nan 0.000 0.325 100 N N 0.158 118.900 118.700 0.071 0.000 2.966 100 N HA 0.708 5.446 4.740 -0.003 0.000 0.314 100 N C -0.147 175.356 175.510 -0.011 0.000 1.397 100 N CA -0.339 52.720 53.050 0.015 0.000 0.776 100 N CB 1.573 40.055 38.487 -0.009 0.000 1.576 100 N HN 0.125 nan 8.380 nan 0.000 0.592 101 I N -1.388 119.169 120.570 -0.021 0.000 3.110 101 I HA 0.565 4.733 4.170 -0.003 0.000 0.314 101 I C -2.180 173.832 176.117 -0.175 0.000 1.020 101 I CA -2.066 59.185 61.300 -0.083 0.000 1.169 101 I CB 0.441 38.459 38.000 0.029 0.000 1.437 101 I HN 0.259 nan 8.210 nan 0.000 0.595 102 P HA 0.125 nan 4.420 nan 0.000 0.271 102 P C 0.257 177.481 177.300 -0.127 0.000 1.216 102 P CA -0.088 62.834 63.100 -0.296 0.000 0.776 102 P CB 0.701 32.126 31.700 -0.460 0.000 0.881 103 T N 0.942 115.481 114.554 -0.025 0.000 2.881 103 T HA -0.170 4.178 4.350 -0.003 0.000 0.270 103 T C 1.519 176.183 174.700 -0.060 0.000 1.068 103 T CA 1.433 63.516 62.100 -0.029 0.000 1.131 103 T CB -0.356 68.517 68.868 0.008 0.000 0.871 103 T HN 0.466 nan 8.240 nan 0.000 0.479 104 Q N 0.538 120.298 119.800 -0.066 0.000 2.135 104 Q HA 0.000 4.339 4.340 -0.003 0.000 0.204 104 Q C 2.135 178.046 176.000 -0.148 0.000 0.981 104 Q CA 0.956 56.710 55.803 -0.083 0.000 0.856 104 Q CB -0.508 28.184 28.738 -0.077 0.000 0.902 104 Q HN 0.380 nan 8.270 nan 0.000 0.425 105 L N 0.210 121.286 121.223 -0.244 0.000 2.162 105 L HA -0.004 4.334 4.340 -0.003 0.000 0.205 105 L C 1.968 178.528 176.870 -0.517 0.000 1.086 105 L CA 1.675 56.256 54.840 -0.431 0.000 0.778 105 L CB -0.378 41.370 42.059 -0.519 0.000 0.928 105 L HN 0.053 nan 8.230 nan 0.000 0.446 106 K N -0.485 119.732 120.400 -0.306 0.000 2.063 106 K HA -0.209 4.109 4.320 -0.003 0.000 0.208 106 K C 1.834 178.394 176.600 -0.068 0.000 1.048 106 K CA 1.690 57.885 56.287 -0.154 0.000 0.928 106 K CB -0.060 32.415 32.500 -0.042 0.000 0.713 106 K HN 0.370 nan 8.250 nan 0.000 0.442 107 N N 0.080 118.751 118.700 -0.048 0.000 2.166 107 N HA -0.203 4.535 4.740 -0.003 0.000 0.186 107 N C 1.548 177.079 175.510 0.035 0.000 1.019 107 N CA 1.175 54.228 53.050 0.005 0.000 0.856 107 N CB -0.528 37.963 38.487 0.007 0.000 0.993 107 N HN 0.320 nan 8.380 nan 0.000 0.426 108 Y N 0.808 121.035 120.300 -0.122 0.000 2.145 108 Y HA -0.204 4.344 4.550 -0.003 0.000 0.286 108 Y C 1.907 177.856 175.900 0.082 0.000 1.145 108 Y CA 1.504 59.561 58.100 -0.072 0.000 1.148 108 Y CB -0.481 37.868 38.460 -0.186 0.000 0.981 108 Y HN -0.132 nan 8.280 nan 0.000 0.507 109 F N 0.931 120.844 119.950 -0.061 0.000 2.126 109 F HA -0.206 4.319 4.527 -0.003 0.000 0.299 109 F C 2.255 178.006 175.800 -0.081 0.000 1.096 109 F CA 1.497 59.360 58.000 -0.227 0.000 1.255 109 F CB -1.212 37.361 39.000 -0.711 0.000 0.997 109 F HN 0.143 nan 8.300 nan 0.000 0.479 110 D N -0.141 120.342 120.400 0.138 0.000 2.263 110 D HA -0.105 4.533 4.640 -0.003 0.000 0.208 110 D C 2.374 178.731 176.300 0.095 0.000 0.971 110 D CA 0.792 54.865 54.000 0.122 0.000 0.867 110 D CB -0.135 40.713 40.800 0.081 0.000 0.929 110 D HN 0.262 nan 8.370 nan 0.000 0.492 111 L N 0.427 121.670 121.223 0.034 0.000 2.477 111 L HA 0.143 4.482 4.340 -0.003 0.000 0.220 111 L C 2.179 179.038 176.870 -0.018 0.000 1.106 111 L CA 0.277 55.118 54.840 0.002 0.000 0.851 111 L CB 0.008 42.049 42.059 -0.029 0.000 0.994 111 L HN 0.056 nan 8.230 nan 0.000 0.462 112 I N -2.941 117.608 120.570 -0.035 0.000 3.427 112 I HA 0.220 4.389 4.170 -0.003 0.000 0.288 112 I C 1.215 177.403 176.117 0.119 0.000 1.249 112 I CA -0.042 61.245 61.300 -0.022 0.000 1.421 112 I CB -0.054 37.859 38.000 -0.145 0.000 1.086 112 I HN -0.022 nan 8.210 nan 0.000 0.448 113 A N 2.764 125.733 122.820 0.248 0.000 2.671 113 A HA 0.550 4.869 4.320 -0.003 0.000 0.306 113 A C -0.078 177.709 177.584 0.339 0.000 1.473 113 A CA -0.251 52.001 52.037 0.358 0.000 1.155 113 A CB -0.345 18.932 19.000 0.462 0.000 1.123 113 A HN 0.475 nan 8.150 nan 0.000 0.545 114 R N 1.840 122.451 120.500 0.185 0.000 2.532 114 R HA 0.546 4.885 4.340 -0.003 0.000 0.297 114 R C -0.151 175.832 176.300 -0.529 0.000 0.984 114 R CA -0.541 55.542 56.100 -0.029 0.000 0.884 114 R CB 2.116 32.389 30.300 -0.046 0.000 1.182 114 R HN 0.732 nan 8.270 nan 0.000 0.442 115 A N 1.419 123.876 122.820 -0.605 0.000 2.546 115 A HA 0.388 4.707 4.320 -0.003 0.000 0.243 115 A C 1.360 178.626 177.584 -0.531 0.000 1.063 115 A CA 1.184 52.671 52.037 -0.918 0.000 0.757 115 A CB -0.379 18.495 19.000 -0.209 0.000 0.991 115 A HN 1.020 nan 8.150 nan 0.000 0.503 116 G N 1.336 109.803 108.800 -0.555 0.000 2.234 116 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.260 116 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.260 116 G C 0.646 175.397 174.900 -0.248 0.000 0.987 116 G CA 0.629 45.556 45.100 -0.288 0.000 0.625 116 G HN 0.683 nan 8.290 nan 0.000 0.532 117 I N 0.709 121.099 120.570 -0.300 0.000 3.366 117 I HA 0.155 4.323 4.170 -0.003 0.000 0.267 117 I C 2.510 178.526 176.117 -0.169 0.000 1.149 117 I CA 2.325 63.513 61.300 -0.187 0.000 1.436 117 I CB -1.131 36.787 38.000 -0.136 0.000 1.379 117 I HN 0.385 nan 8.210 nan 0.000 0.460 118 T N -1.218 113.219 114.554 -0.195 0.000 3.044 118 T HA 0.298 4.646 4.350 -0.003 0.000 0.260 118 T C 0.047 174.722 174.700 -0.042 0.000 1.019 118 T CA -0.227 61.823 62.100 -0.082 0.000 0.921 118 T CB -0.228 68.646 68.868 0.009 0.000 1.053 118 T HN 0.144 nan 8.240 nan 0.000 0.533 119 F N 0.090 119.919 119.950 -0.202 0.000 2.719 119 F HA 0.796 5.322 4.527 -0.003 0.000 0.309 119 F C -1.218 174.384 175.800 -0.329 0.000 1.138 119 F CA -1.561 56.225 58.000 -0.357 0.000 0.943 119 F CB 1.190 39.869 39.000 -0.535 0.000 1.304 119 F HN 0.230 nan 8.300 nan 0.000 0.445 120 R N 0.508 120.865 120.500 -0.238 0.000 2.766 120 R HA 0.667 5.005 4.340 -0.003 0.000 0.270 120 R C -2.447 173.598 176.300 -0.425 0.000 1.035 120 R CA -1.108 54.824 56.100 -0.279 0.000 0.911 120 R CB 1.720 31.919 30.300 -0.168 0.000 1.243 120 R HN 0.724 nan 8.270 nan 0.000 0.460 121 Y N 0.291 120.619 120.300 0.047 0.000 2.364 121 Y HA 0.500 5.049 4.550 -0.002 0.000 0.340 121 Y C 0.326 176.232 175.900 0.010 0.000 0.975 121 Y CA -0.174 57.950 58.100 0.040 0.000 1.089 121 Y CB 2.576 41.077 38.460 0.069 0.000 1.192 121 Y HN 0.889 nan 8.280 nan 0.000 0.454 122 T N -2.573 112.054 114.554 0.122 0.000 2.724 122 T HA 0.249 4.597 4.350 -0.003 0.000 0.274 122 T C 0.912 175.653 174.700 0.068 0.000 0.984 122 T CA -0.734 61.406 62.100 0.066 0.000 1.024 122 T CB 1.409 70.287 68.868 0.016 0.000 1.320 122 T HN 0.691 nan 8.240 nan 0.000 0.555 123 E N 0.300 120.524 120.200 0.040 0.000 2.209 123 E HA -0.148 4.201 4.350 -0.003 0.000 0.196 123 E C 1.370 177.991 176.600 0.034 0.000 0.993 123 E CA 1.012 57.432 56.400 0.033 0.000 0.819 123 E CB -0.085 29.627 29.700 0.019 0.000 0.745 123 E HN 0.590 nan 8.360 nan 0.000 0.477 124 K N -0.237 120.181 120.400 0.029 0.000 2.404 124 K HA 0.196 4.514 4.320 -0.003 0.000 0.194 124 K C 0.731 177.355 176.600 0.039 0.000 1.023 124 K CA 0.319 56.620 56.287 0.023 0.000 1.094 124 K CB 0.972 33.475 32.500 0.005 0.000 0.841 124 K HN 0.237 nan 8.250 nan 0.000 0.523 125 G N 2.350 111.194 108.800 0.074 0.000 2.500 125 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.209 125 G HA3 -0.162 3.796 3.960 -0.003 0.000 0.209 125 G C -2.935 172.033 174.900 0.114 0.000 1.283 125 G CA -1.083 44.097 45.100 0.133 0.000 0.960 125 G HN -0.057 nan 8.290 nan 0.000 0.528 126 P HA 0.299 nan 4.420 nan 0.000 0.267 126 P C -0.626 176.494 177.300 -0.301 0.000 1.205 126 P CA 0.732 63.688 63.100 -0.240 0.000 0.765 126 P CB 1.317 32.928 31.700 -0.149 0.000 0.828 127 E N 2.308 122.277 120.200 -0.384 0.000 2.263 127 E HA 0.464 4.812 4.350 -0.003 0.000 0.268 127 E C -0.264 176.140 176.600 -0.326 0.000 0.884 127 E CA -0.933 55.292 56.400 -0.291 0.000 0.766 127 E CB 1.224 30.820 29.700 -0.174 0.000 1.196 127 E HN 0.498 nan 8.360 nan 0.000 0.416 128 G N 3.291 111.897 108.800 -0.324 0.000 2.442 128 G HA2 0.220 4.178 3.960 -0.003 0.000 0.249 128 G HA3 0.220 4.178 3.960 -0.003 0.000 0.249 128 G C 0.472 175.270 174.900 -0.171 0.000 1.263 128 G CA -0.302 44.634 45.100 -0.273 0.000 0.846 128 G HN 0.618 nan 8.290 nan 0.000 0.555 129 L N 1.601 122.743 121.223 -0.135 0.000 2.693 129 L HA 0.154 4.493 4.340 -0.003 0.000 0.235 129 L C 0.266 177.088 176.870 -0.080 0.000 1.127 129 L CA -0.007 54.770 54.840 -0.106 0.000 0.914 129 L CB 0.586 42.578 42.059 -0.112 0.000 1.193 129 L HN 0.218 nan 8.230 nan 0.000 0.502 130 V N 0.999 120.865 119.914 -0.079 0.000 2.270 130 V HA 0.177 4.295 4.120 -0.003 0.000 0.263 130 V C 0.567 176.627 176.094 -0.058 0.000 1.066 130 V CA -0.318 61.949 62.300 -0.054 0.000 0.857 130 V CB 0.412 32.209 31.823 -0.044 0.000 1.099 130 V HN 0.306 nan 8.190 nan 0.000 0.476 131 T N 0.189 114.714 114.554 -0.049 0.000 2.944 131 T HA 0.652 5.000 4.350 -0.003 0.000 0.284 131 T C 1.127 175.808 174.700 -0.032 0.000 1.010 131 T CA 0.116 62.189 62.100 -0.046 0.000 1.025 131 T CB 1.711 70.551 68.868 -0.047 0.000 1.079 131 T HN 1.329 nan 8.240 nan 0.000 0.516 132 G N 0.945 109.728 108.800 -0.028 0.000 2.166 132 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.260 132 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.260 132 G C 0.077 174.968 174.900 -0.014 0.000 0.986 132 G CA 0.178 45.268 45.100 -0.018 0.000 0.683 132 G HN 0.798 nan 8.290 nan 0.000 0.527 133 K N -0.209 120.178 120.400 -0.021 0.000 2.118 133 K HA 0.544 4.863 4.320 -0.003 0.000 0.264 133 K C 0.420 177.005 176.600 -0.025 0.000 1.000 133 K CA -0.812 55.462 56.287 -0.022 0.000 0.929 133 K CB 1.244 33.727 32.500 -0.028 0.000 1.021 133 K HN 0.347 nan 8.250 nan 0.000 0.463 134 R N 0.629 121.111 120.500 -0.029 0.000 2.360 134 R HA 0.504 4.842 4.340 -0.003 0.000 0.318 134 R C -1.210 175.045 176.300 -0.074 0.000 0.950 134 R CA -0.335 55.750 56.100 -0.026 0.000 0.837 134 R CB 1.154 31.465 30.300 0.018 0.000 1.165 134 R HN 0.745 nan 8.270 nan 0.000 0.458 135 A N 3.424 126.185 122.820 -0.100 0.000 2.337 135 A HA 0.701 5.020 4.320 -0.003 0.000 0.331 135 A C -1.105 176.350 177.584 -0.214 0.000 1.137 135 A CA -0.622 51.316 52.037 -0.166 0.000 0.807 135 A CB 1.883 20.785 19.000 -0.164 0.000 1.250 135 A HN 0.451 nan 8.150 nan 0.000 0.468 136 V N 1.956 121.697 119.914 -0.287 0.000 2.569 136 V HA 0.390 4.508 4.120 -0.003 0.000 0.301 136 V C -0.635 175.238 176.094 -0.368 0.000 1.044 136 V CA -0.543 61.569 62.300 -0.314 0.000 0.874 136 V CB 1.536 33.161 31.823 -0.329 0.000 1.002 136 V HN 0.659 nan 8.190 nan 0.000 0.424 137 V N 6.409 126.068 119.914 -0.425 0.000 2.394 137 V HA 0.475 4.593 4.120 -0.003 0.000 0.282 137 V C -0.191 175.743 176.094 -0.267 0.000 1.031 137 V CA -0.405 61.675 62.300 -0.367 0.000 0.881 137 V CB 1.624 33.149 31.823 -0.497 0.000 0.982 137 V HN 0.655 nan 8.190 nan 0.000 0.451 138 L N 4.488 125.592 121.223 -0.198 0.000 2.295 138 L HA 0.530 4.868 4.340 -0.003 0.000 0.281 138 L C 0.093 176.901 176.870 -0.103 0.000 1.018 138 L CA 0.050 54.810 54.840 -0.132 0.000 0.841 138 L CB 1.538 43.540 42.059 -0.095 0.000 1.218 138 L HN 0.608 nan 8.230 nan 0.000 0.424 139 S N 1.982 117.620 115.700 -0.104 0.000 2.530 139 S HA 0.577 5.045 4.470 -0.003 0.000 0.322 139 S C -0.199 174.444 174.600 0.071 0.000 1.085 139 S CA -0.580 57.606 58.200 -0.023 0.000 1.096 139 S CB 1.104 64.302 63.200 -0.003 0.000 0.988 139 S HN 0.621 nan 8.310 nan 0.000 0.466 140 S N 4.676 120.413 115.700 0.062 0.000 2.525 140 S HA 0.847 5.315 4.470 -0.003 0.000 0.290 140 S C -0.675 173.984 174.600 0.099 0.000 1.152 140 S CA -1.000 57.253 58.200 0.088 0.000 1.072 140 S CB 1.297 64.534 63.200 0.061 0.000 1.027 140 S HN 0.689 nan 8.310 nan 0.000 0.500 141 R N 0.458 121.022 120.500 0.107 0.000 2.651 141 R HA 0.620 4.958 4.340 -0.003 0.000 0.278 141 R C 1.245 177.560 176.300 0.025 0.000 1.010 141 R CA -0.301 55.862 56.100 0.105 0.000 0.896 141 R CB 1.019 31.454 30.300 0.225 0.000 1.211 141 R HN 0.762 nan 8.270 nan 0.000 0.456 142 G N 0.772 109.563 108.800 -0.014 0.000 2.408 142 G HA2 -0.029 3.930 3.960 -0.003 0.000 0.217 142 G HA3 -0.029 3.930 3.960 -0.003 0.000 0.217 142 G C 0.586 175.263 174.900 -0.373 0.000 1.150 142 G CA 0.832 45.845 45.100 -0.145 0.000 0.776 142 G HN 0.592 nan 8.290 nan 0.000 0.542 143 G N -0.826 107.851 108.800 -0.204 0.000 2.702 143 G HA2 0.541 4.500 3.960 -0.003 0.000 0.254 143 G HA3 0.541 4.500 3.960 -0.003 0.000 0.254 143 G C -0.914 173.838 174.900 -0.247 0.000 1.380 143 G CA -0.937 43.943 45.100 -0.366 0.000 1.042 143 G HN 0.158 nan 8.290 nan 0.000 0.557 144 I N 0.595 121.010 120.570 -0.258 0.000 2.382 144 I HA 0.338 4.506 4.170 -0.003 0.000 0.285 144 I C 0.065 175.961 176.117 -0.369 0.000 1.007 144 I CA -0.558 60.644 61.300 -0.163 0.000 1.142 144 I CB 1.509 39.523 38.000 0.024 0.000 1.289 144 I HN 0.587 nan 8.210 nan 0.000 0.453 145 H N 3.863 122.956 119.070 0.038 0.000 3.205 145 H HA 0.147 4.701 4.556 -0.003 0.000 0.252 145 H C 0.664 175.968 175.328 -0.039 0.000 1.015 145 H CA -0.305 55.767 56.048 0.040 0.000 1.192 145 H CB 0.650 30.470 29.762 0.096 0.000 1.474 145 H HN 0.448 nan 8.280 nan 0.000 0.484 146 K N 2.493 122.870 120.400 -0.038 0.000 2.530 146 K HA -0.129 4.190 4.320 -0.003 0.000 0.280 146 K C -0.300 176.196 176.600 -0.173 0.000 1.004 146 K CA 0.663 56.784 56.287 -0.276 0.000 1.071 146 K CB 0.221 32.378 32.500 -0.571 0.000 0.876 146 K HN 0.195 nan 8.250 nan 0.000 0.487 147 D N 1.195 121.499 120.400 -0.160 0.000 3.012 147 D HA -0.164 4.474 4.640 -0.003 0.000 0.222 147 D C -0.160 176.115 176.300 -0.041 0.000 1.167 147 D CA 1.739 55.683 54.000 -0.092 0.000 0.854 147 D CB -1.482 39.261 40.800 -0.096 0.000 1.107 147 D HN 0.788 nan 8.370 nan 0.000 0.421 148 T N -4.731 109.816 114.554 -0.011 0.000 2.930 148 T HA 0.610 4.959 4.350 -0.003 0.000 0.290 148 T C -2.281 172.437 174.700 0.030 0.000 1.052 148 T CA -1.607 60.502 62.100 0.015 0.000 1.017 148 T CB 2.910 71.800 68.868 0.036 0.000 1.137 148 T HN -0.388 nan 8.240 nan 0.000 0.511 149 P HA 0.043 nan 4.420 nan 0.000 0.231 149 P C 1.270 178.580 177.300 0.017 0.000 1.158 149 P CA 0.754 63.860 63.100 0.009 0.000 0.763 149 P CB -0.146 31.548 31.700 -0.009 0.000 0.805 150 T N -5.572 109.030 114.554 0.080 0.000 3.107 150 T HA 0.029 4.378 4.350 -0.003 0.000 0.249 150 T C 0.558 175.364 174.700 0.177 0.000 1.096 150 T CA -0.076 62.099 62.100 0.126 0.000 1.012 150 T CB -0.409 68.664 68.868 0.343 0.000 0.977 150 T HN -0.098 nan 8.240 nan 0.000 0.527 151 D N 1.028 121.512 120.400 0.141 0.000 2.467 151 D HA 0.312 4.950 4.640 -0.003 0.000 0.220 151 D C 0.557 176.910 176.300 0.089 0.000 1.103 151 D CA -0.655 53.420 54.000 0.125 0.000 0.886 151 D CB 0.509 41.380 40.800 0.118 0.000 1.025 151 D HN 0.270 nan 8.370 nan 0.000 0.514 152 L N 3.867 125.146 121.223 0.093 0.000 2.664 152 L HA 0.189 4.528 4.340 -0.003 0.000 0.233 152 L C 2.215 179.175 176.870 0.151 0.000 1.113 152 L CA -0.050 54.842 54.840 0.086 0.000 0.896 152 L CB -0.076 42.009 42.059 0.042 0.000 1.163 152 L HN 0.457 nan 8.230 nan 0.000 0.497 153 I N -2.257 118.418 120.570 0.175 0.000 2.353 153 I HA -0.041 4.127 4.170 -0.003 0.000 0.248 153 I C 2.611 178.901 176.117 0.288 0.000 1.119 153 I CA 1.226 62.695 61.300 0.282 0.000 1.417 153 I CB -0.521 37.615 38.000 0.228 0.000 1.078 153 I HN 0.049 nan 8.210 nan 0.000 0.421 154 A N 2.228 125.158 122.820 0.184 0.000 1.865 154 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 154 A C 0.404 177.965 177.584 -0.038 0.000 1.191 154 A CA 1.894 53.936 52.037 0.009 0.000 0.623 154 A CB -2.025 16.919 19.000 -0.094 0.000 0.826 154 A HN 0.394 nan 8.150 nan 0.000 0.444 155 P HA -0.188 nan 4.420 nan 0.000 0.215 155 P C 1.552 178.941 177.300 0.148 0.000 1.153 155 P CA 1.409 64.541 63.100 0.053 0.000 0.853 155 P CB -0.220 31.516 31.700 0.060 0.000 0.788 156 Y N 0.481 120.829 120.300 0.079 0.000 2.181 156 Y HA -0.162 4.387 4.550 -0.002 0.000 0.288 156 Y C 1.973 177.972 175.900 0.164 0.000 1.146 156 Y CA 1.401 59.564 58.100 0.105 0.000 1.164 156 Y CB -1.263 37.253 38.460 0.094 0.000 0.982 156 Y HN -0.214 nan 8.280 nan 0.000 0.515 157 L N 0.545 121.731 121.223 -0.062 0.000 2.083 157 L HA -0.218 4.121 4.340 -0.003 0.000 0.209 157 L C 2.702 179.615 176.870 0.071 0.000 1.083 157 L CA 1.968 56.757 54.840 -0.085 0.000 0.752 157 L CB -0.577 41.625 42.059 0.238 0.000 0.899 157 L HN 0.197 nan 8.230 nan 0.000 0.433 158 K N -0.031 120.508 120.400 0.233 0.000 2.057 158 K HA -0.156 4.162 4.320 -0.003 0.000 0.207 158 K C 2.000 178.646 176.600 0.076 0.000 1.049 158 K CA 1.397 57.820 56.287 0.227 0.000 0.931 158 K CB 0.030 32.671 32.500 0.235 0.000 0.714 158 K HN 0.062 nan 8.250 nan 0.000 0.440 159 V N 0.987 120.932 119.914 0.052 0.000 2.307 159 V HA -0.215 3.903 4.120 -0.003 0.000 0.245 159 V C 2.043 178.119 176.094 -0.031 0.000 1.045 159 V CA 1.866 64.183 62.300 0.028 0.000 1.024 159 V CB -0.578 31.281 31.823 0.061 0.000 0.651 159 V HN 0.340 nan 8.190 nan 0.000 0.449 160 F N 0.444 120.250 119.950 -0.240 0.000 2.075 160 F HA -0.168 4.357 4.527 -0.003 0.000 0.297 160 F C 2.089 177.730 175.800 -0.264 0.000 1.113 160 F CA 1.751 59.550 58.000 -0.335 0.000 1.218 160 F CB -0.308 38.274 39.000 -0.697 0.000 0.984 160 F HN 0.005 nan 8.300 nan 0.000 0.472 161 L N 0.018 121.096 121.223 -0.241 0.000 2.042 161 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 161 L C 2.800 179.537 176.870 -0.221 0.000 1.076 161 L CA 1.402 56.100 54.840 -0.237 0.000 0.749 161 L CB -1.618 40.387 42.059 -0.089 0.000 0.893 161 L HN 0.377 nan 8.230 nan 0.000 0.432 162 G N -0.598 108.123 108.800 -0.132 0.000 2.422 162 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.218 162 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.218 162 G C 1.484 176.300 174.900 -0.140 0.000 1.146 162 G CA 0.449 45.491 45.100 -0.096 0.000 0.769 162 G HN 0.264 nan 8.290 nan 0.000 0.547 163 F N 2.168 121.921 119.950 -0.329 0.000 2.161 163 F HA -0.047 4.479 4.527 -0.003 0.000 0.300 163 F C 2.389 177.972 175.800 -0.361 0.000 1.089 163 F CA 1.432 59.208 58.000 -0.374 0.000 1.282 163 F CB -0.017 38.688 39.000 -0.493 0.000 1.010 163 F HN 0.254 nan 8.300 nan 0.000 0.485 164 I N -2.958 117.400 120.570 -0.352 0.000 3.684 164 I HA 0.405 4.573 4.170 -0.003 0.000 0.304 164 I C 1.466 177.455 176.117 -0.212 0.000 1.278 164 I CA 0.824 61.961 61.300 -0.272 0.000 1.272 164 I CB -0.490 37.359 38.000 -0.251 0.000 1.029 164 I HN 0.227 nan 8.210 nan 0.000 0.458 165 G N 2.102 110.772 108.800 -0.216 0.000 2.201 165 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.212 165 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.212 165 G C 0.089 174.923 174.900 -0.111 0.000 0.994 165 G CA -0.170 44.837 45.100 -0.154 0.000 0.644 165 G HN 0.381 nan 8.290 nan 0.000 0.508 166 I N 3.276 123.778 120.570 -0.113 0.000 2.256 166 I HA 0.268 4.436 4.170 -0.003 0.000 0.294 166 I C 1.738 177.813 176.117 -0.071 0.000 1.127 166 I CA 0.589 61.840 61.300 -0.083 0.000 1.247 166 I CB 0.881 38.834 38.000 -0.078 0.000 1.460 166 I HN 0.260 nan 8.210 nan 0.000 0.511 167 T N -0.720 113.803 114.554 -0.051 0.000 3.014 167 T HA 0.024 4.372 4.350 -0.003 0.000 0.250 167 T C 0.699 175.394 174.700 -0.010 0.000 1.060 167 T CA -0.123 61.961 62.100 -0.026 0.000 1.040 167 T CB 0.049 68.903 68.868 -0.023 0.000 0.971 167 T HN 0.354 nan 8.240 nan 0.000 0.497 168 D N 2.257 122.645 120.400 -0.022 0.000 2.494 168 D HA 0.335 4.973 4.640 -0.003 0.000 0.217 168 D C -0.985 175.287 176.300 -0.046 0.000 1.153 168 D CA -0.345 53.647 54.000 -0.013 0.000 0.954 168 D CB 0.276 41.073 40.800 -0.006 0.000 1.034 168 D HN 0.126 nan 8.370 nan 0.000 0.518 169 V N 4.547 124.429 119.914 -0.053 0.000 2.444 169 V HA 0.346 4.465 4.120 -0.003 0.000 0.294 169 V C 0.074 176.058 176.094 -0.183 0.000 1.022 169 V CA -1.106 61.086 62.300 -0.181 0.000 0.850 169 V CB 1.712 33.377 31.823 -0.264 0.000 0.992 169 V HN 0.393 nan 8.190 nan 0.000 0.426 170 N N 4.097 122.666 118.700 -0.218 0.000 2.422 170 N HA 0.494 5.233 4.740 -0.003 0.000 0.266 170 N C -1.160 174.186 175.510 -0.272 0.000 1.007 170 N CA -0.192 52.796 53.050 -0.103 0.000 0.941 170 N CB 1.797 40.279 38.487 -0.008 0.000 1.115 170 N HN 0.442 nan 8.380 nan 0.000 0.492 171 F N 1.204 121.130 119.950 -0.040 0.000 2.415 171 F HA 0.332 4.858 4.527 -0.002 0.000 0.348 171 F C 0.450 176.104 175.800 -0.243 0.000 1.119 171 F CA -0.696 57.178 58.000 -0.209 0.000 1.069 171 F CB 1.274 40.153 39.000 -0.202 0.000 1.124 171 F HN 0.018 nan 8.300 nan 0.000 0.472 172 V N 4.847 124.633 119.914 -0.212 0.000 2.495 172 V HA 0.462 4.581 4.120 -0.003 0.000 0.298 172 V C -0.644 175.292 176.094 -0.264 0.000 1.031 172 V CA -0.967 61.280 62.300 -0.089 0.000 0.871 172 V CB 1.597 33.429 31.823 0.016 0.000 0.988 172 V HN 0.463 nan 8.190 nan 0.000 0.432 173 F N 2.200 122.229 119.950 0.131 0.000 2.546 173 F HA 0.825 5.350 4.527 -0.002 0.000 0.320 173 F C 0.305 176.153 175.800 0.080 0.000 1.076 173 F CA -0.767 57.298 58.000 0.108 0.000 0.928 173 F CB 2.194 41.256 39.000 0.103 0.000 1.189 173 F HN 0.508 nan 8.300 nan 0.000 0.465 174 A N 2.544 125.519 122.820 0.257 0.000 2.605 174 A HA 0.603 4.921 4.320 -0.003 0.000 0.293 174 A C -0.840 176.825 177.584 0.135 0.000 1.216 174 A CA -0.574 51.555 52.037 0.153 0.000 0.742 174 A CB 0.383 19.441 19.000 0.097 0.000 1.170 174 A HN 0.777 nan 8.150 nan 0.000 0.443 175 E N 0.221 120.490 120.200 0.115 0.000 2.299 175 E HA 0.655 5.004 4.350 -0.003 0.000 0.260 175 E C 0.738 177.335 176.600 -0.005 0.000 0.944 175 E CA -0.699 55.739 56.400 0.065 0.000 0.815 175 E CB 1.572 31.317 29.700 0.076 0.000 1.252 175 E HN 1.381 nan 8.360 nan 0.000 0.418 176 G N 0.991 109.714 108.800 -0.129 0.000 2.143 176 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.248 176 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.248 176 G C 0.802 175.552 174.900 -0.249 0.000 0.991 176 G CA 0.215 45.157 45.100 -0.264 0.000 0.689 176 G HN 0.448 nan 8.290 nan 0.000 0.522 177 I N 0.733 121.197 120.570 -0.177 0.000 2.248 177 I HA -0.206 3.963 4.170 -0.003 0.000 0.248 177 I C 2.908 178.953 176.117 -0.119 0.000 1.107 177 I CA 2.152 63.395 61.300 -0.095 0.000 1.373 177 I CB -1.351 36.620 38.000 -0.048 0.000 1.055 177 I HN 0.526 nan 8.210 nan 0.000 0.418 178 A N -1.078 121.588 122.820 -0.257 0.000 2.259 178 A HA -0.059 4.259 4.320 -0.003 0.000 0.208 178 A C 0.948 178.532 177.584 -0.000 0.000 1.201 178 A CA 0.193 52.132 52.037 -0.164 0.000 0.824 178 A CB -0.657 18.234 19.000 -0.182 0.000 0.838 178 A HN 0.385 nan 8.150 nan 0.000 0.485 179 Y N 0.261 120.567 120.300 0.010 0.000 2.683 179 Y HA 0.446 4.995 4.550 -0.002 0.000 0.297 179 Y C 1.238 177.141 175.900 0.005 0.000 1.147 179 Y CA -0.566 57.537 58.100 0.004 0.000 1.274 179 Y CB -0.666 37.794 38.460 0.000 0.000 1.143 179 Y HN 0.403 nan 8.280 nan 0.000 0.527 180 G N 0.736 109.619 108.800 0.138 0.000 2.587 180 G HA2 -0.136 3.822 3.960 -0.003 0.000 0.686 180 G HA3 -0.136 3.822 3.960 -0.003 0.000 0.686 180 G C -1.853 173.083 174.900 0.061 0.000 1.236 180 G CA -0.667 44.484 45.100 0.084 0.000 0.820 180 G HN -0.018 nan 8.290 nan 0.000 0.645 181 P HA -0.101 nan 4.420 nan 0.000 0.218 181 P C 1.217 178.537 177.300 0.034 0.000 1.148 181 P CA 1.674 64.795 63.100 0.035 0.000 0.822 181 P CB 0.278 31.995 31.700 0.029 0.000 0.784 182 E N -0.204 120.018 120.200 0.038 0.000 2.015 182 E HA -0.088 4.261 4.350 -0.003 0.000 0.191 182 E C 2.155 178.780 176.600 0.042 0.000 0.991 182 E CA 1.034 57.454 56.400 0.034 0.000 0.802 182 E CB -0.275 29.444 29.700 0.031 0.000 0.759 182 E HN -0.025 nan 8.360 nan 0.000 0.447 183 V N 1.415 121.365 119.914 0.061 0.000 2.332 183 V HA -0.295 3.824 4.120 -0.003 0.000 0.248 183 V C 2.365 178.494 176.094 0.058 0.000 1.055 183 V CA 1.877 64.223 62.300 0.076 0.000 1.038 183 V CB -0.840 31.064 31.823 0.136 0.000 0.651 183 V HN 0.337 nan 8.190 nan 0.000 0.450 184 A N 0.180 123.029 122.820 0.048 0.000 1.883 184 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 184 A C 2.465 180.064 177.584 0.025 0.000 1.186 184 A CA 2.293 54.348 52.037 0.030 0.000 0.624 184 A CB -0.944 18.071 19.000 0.024 0.000 0.822 184 A HN 0.593 nan 8.150 nan 0.000 0.444 185 A N -0.320 122.514 122.820 0.023 0.000 1.908 185 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 185 A C 2.152 179.742 177.584 0.010 0.000 1.181 185 A CA 2.168 54.213 52.037 0.013 0.000 0.627 185 A CB -0.464 18.544 19.000 0.013 0.000 0.818 185 A HN 0.580 nan 8.150 nan 0.000 0.445 186 K N -0.518 119.894 120.400 0.020 0.000 2.155 186 K HA 0.031 4.350 4.320 -0.003 0.000 0.203 186 K C 2.080 178.696 176.600 0.026 0.000 1.052 186 K CA 0.994 57.294 56.287 0.021 0.000 0.948 186 K CB -0.276 32.241 32.500 0.029 0.000 0.728 186 K HN 0.369 nan 8.250 nan 0.000 0.448 187 A N 1.121 123.961 122.820 0.033 0.000 1.898 187 A HA -0.184 4.135 4.320 -0.003 0.000 0.216 187 A C 1.978 179.583 177.584 0.036 0.000 1.181 187 A CA 1.336 53.400 52.037 0.045 0.000 0.620 187 A CB -0.453 18.576 19.000 0.048 0.000 0.819 187 A HN 0.437 nan 8.150 nan 0.000 0.442 188 Q N -0.608 119.200 119.800 0.013 0.000 2.119 188 Q HA -0.066 4.272 4.340 -0.003 0.000 0.201 188 Q C 2.393 178.362 176.000 -0.052 0.000 0.972 188 Q CA 1.245 57.038 55.803 -0.016 0.000 0.847 188 Q CB -0.371 28.350 28.738 -0.029 0.000 0.903 188 Q HN 0.679 nan 8.270 nan 0.000 0.433 189 A N 1.547 124.344 122.820 -0.039 0.000 1.898 189 A HA -0.206 4.113 4.320 -0.003 0.000 0.216 189 A C 1.596 179.168 177.584 -0.021 0.000 1.181 189 A CA 1.703 53.710 52.037 -0.050 0.000 0.620 189 A CB -0.314 18.671 19.000 -0.024 0.000 0.819 189 A HN 0.231 nan 8.150 nan 0.000 0.442 190 D N 0.007 120.416 120.400 0.015 0.000 2.183 190 D HA 0.033 4.671 4.640 -0.003 0.000 0.203 190 D C 2.147 178.486 176.300 0.065 0.000 0.969 190 D CA 1.271 55.298 54.000 0.044 0.000 0.842 190 D CB -0.308 40.528 40.800 0.059 0.000 0.957 190 D HN 0.436 nan 8.370 nan 0.000 0.484 191 A N 1.232 124.087 122.820 0.058 0.000 1.897 191 A HA -0.153 4.166 4.320 -0.003 0.000 0.215 191 A C 2.078 179.709 177.584 0.078 0.000 1.181 191 A CA 1.089 53.177 52.037 0.085 0.000 0.620 191 A CB -0.250 18.797 19.000 0.077 0.000 0.821 191 A HN 0.083 nan 8.150 nan 0.000 0.443 192 K N -0.228 120.159 120.400 -0.023 0.000 2.097 192 K HA -0.039 4.279 4.320 -0.003 0.000 0.206 192 K C 2.264 178.924 176.600 0.101 0.000 1.049 192 K CA 1.029 57.257 56.287 -0.098 0.000 0.933 192 K CB -0.283 31.895 32.500 -0.537 0.000 0.717 192 K HN 0.437 nan 8.250 nan 0.000 0.442 193 A N 1.498 124.355 122.820 0.062 0.000 1.933 193 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 193 A C 2.354 180.009 177.584 0.119 0.000 1.175 193 A CA 1.763 53.853 52.037 0.089 0.000 0.628 193 A CB -0.584 18.453 19.000 0.061 0.000 0.814 193 A HN 0.325 nan 8.150 nan 0.000 0.444 194 A N -0.104 122.793 122.820 0.128 0.000 1.933 194 A HA -0.053 4.266 4.320 -0.003 0.000 0.218 194 A C 2.093 179.783 177.584 0.178 0.000 1.175 194 A CA 1.476 53.601 52.037 0.146 0.000 0.628 194 A CB -0.552 18.540 19.000 0.154 0.000 0.814 194 A HN 0.498 nan 8.150 nan 0.000 0.444 195 I N -0.186 120.520 120.570 0.226 0.000 2.315 195 I HA -0.197 3.972 4.170 -0.003 0.000 0.248 195 I C 1.691 177.915 176.117 0.178 0.000 1.117 195 I CA 1.176 62.646 61.300 0.283 0.000 1.404 195 I CB -0.424 37.830 38.000 0.423 0.000 1.071 195 I HN 0.246 nan 8.210 nan 0.000 0.419 196 D N 0.676 121.187 120.400 0.186 0.000 2.123 196 D HA -0.141 4.497 4.640 -0.003 0.000 0.196 196 D C 2.370 178.705 176.300 0.059 0.000 0.992 196 D CA 1.341 55.400 54.000 0.097 0.000 0.833 196 D CB -0.152 40.719 40.800 0.119 0.000 0.954 196 D HN 0.193 nan 8.370 nan 0.000 0.455 197 S N 0.106 115.860 115.700 0.089 0.000 2.368 197 S HA -0.104 4.364 4.470 -0.003 0.000 0.225 197 S C 2.368 177.023 174.600 0.091 0.000 1.030 197 S CA 0.576 58.823 58.200 0.079 0.000 0.999 197 S CB -0.240 63.014 63.200 0.091 0.000 0.844 197 S HN 0.088 nan 8.310 nan 0.000 0.459 198 V N 1.578 121.574 119.914 0.137 0.000 2.295 198 V HA -0.152 3.967 4.120 -0.003 0.000 0.246 198 V C 2.331 178.537 176.094 0.186 0.000 1.049 198 V CA 1.520 63.936 62.300 0.194 0.000 1.024 198 V CB -0.790 31.219 31.823 0.310 0.000 0.648 198 V HN 0.343 nan 8.190 nan 0.000 0.447 199 V N 0.283 120.247 119.914 0.084 0.000 2.407 199 V HA -0.245 3.873 4.120 -0.003 0.000 0.248 199 V C 2.630 178.658 176.094 -0.109 0.000 1.055 199 V CA 2.051 64.321 62.300 -0.049 0.000 1.049 199 V CB -1.079 30.611 31.823 -0.222 0.000 0.662 199 V HN 0.567 nan 8.190 nan 0.000 0.455 200 A N -0.211 122.573 122.820 -0.061 0.000 1.968 200 A HA 0.287 4.605 4.320 -0.003 0.000 0.217 200 A C 1.724 179.295 177.584 -0.022 0.000 1.169 200 A CA 0.911 52.908 52.037 -0.066 0.000 0.638 200 A CB -0.574 18.402 19.000 -0.041 0.000 0.812 200 A HN 0.607 nan 8.150 nan 0.000 0.446 201 A N 0.000 122.837 122.820 0.028 0.000 2.254 201 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 201 A CA 0.000 52.067 52.037 0.050 0.000 0.836 201 A CB 0.000 19.053 19.000 0.089 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486