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 1k8g_1_C DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGXXXAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD D 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.810 175.900 -0.151 0.000 1.272 36 Y CA 0.000 58.008 58.100 -0.153 0.000 1.940 36 Y CB 0.000 38.272 38.460 -0.314 0.000 1.050 37 E N 0.985 121.245 120.200 0.099 0.000 2.689 37 E HA -0.237 4.114 4.350 0.001 0.000 0.165 37 E C -1.487 175.168 176.600 0.091 0.000 1.609 37 E CA 0.365 56.823 56.400 0.097 0.000 0.674 37 E CB -1.183 28.528 29.700 0.018 0.000 1.103 37 E HN 0.428 nan 8.360 nan 0.000 0.373 38 Y N 0.807 121.257 120.300 0.250 0.000 2.316 38 Y HA 0.393 4.943 4.550 0.001 0.000 0.331 38 Y C 0.956 176.966 175.900 0.183 0.000 1.083 38 Y CA -0.536 57.733 58.100 0.282 0.000 1.206 38 Y CB 1.080 39.741 38.460 0.336 0.000 1.195 38 Y HN 0.054 nan 8.280 nan 0.000 0.497 39 V N 3.146 123.239 119.914 0.298 0.000 2.716 39 V HA 0.244 4.365 4.120 0.001 0.000 0.304 39 V C -0.039 176.160 176.094 0.175 0.000 1.053 39 V CA -1.329 61.083 62.300 0.188 0.000 0.984 39 V CB 1.513 33.418 31.823 0.136 0.000 1.021 39 V HN 0.702 nan 8.190 nan 0.000 0.467 40 E N 1.701 121.952 120.200 0.086 0.000 2.349 40 E HA 0.262 4.612 4.350 0.001 0.000 0.265 40 E C 0.779 177.372 176.600 -0.011 0.000 1.064 40 E CA -0.411 55.998 56.400 0.016 0.000 0.886 40 E CB 1.129 30.817 29.700 -0.020 0.000 1.036 40 E HN 0.473 nan 8.360 nan 0.000 0.413 41 L N 1.452 122.616 121.223 -0.099 0.000 1.997 41 L HA -0.296 4.045 4.340 0.001 0.000 0.216 41 L C 2.213 179.135 176.870 0.087 0.000 1.074 41 L CA 1.772 56.567 54.840 -0.074 0.000 0.763 41 L CB -0.517 41.453 42.059 -0.150 0.000 0.890 41 L HN 0.650 nan 8.230 nan 0.000 0.434 42 A N -1.000 121.830 122.820 0.017 0.000 2.167 42 A HA -0.081 4.240 4.320 0.001 0.000 0.214 42 A C 2.098 179.692 177.584 0.016 0.000 1.151 42 A CA 0.904 52.949 52.037 0.012 0.000 0.735 42 A CB -0.136 18.851 19.000 -0.022 0.000 0.802 42 A HN 0.258 nan 8.150 nan 0.000 0.467 43 K N 0.059 120.475 120.400 0.026 0.000 2.379 43 K HA 0.274 4.594 4.320 0.001 0.000 0.194 43 K C 0.846 177.473 176.600 0.046 0.000 1.031 43 K CA 0.590 56.893 56.287 0.027 0.000 1.037 43 K CB -0.251 32.264 32.500 0.024 0.000 0.824 43 K HN 0.403 nan 8.250 nan 0.000 0.516 44 A N 1.827 124.698 122.820 0.087 0.000 2.520 44 A HA 0.061 4.381 4.320 0.001 0.000 0.235 44 A C 0.325 177.939 177.584 0.050 0.000 1.065 44 A CA 0.128 52.235 52.037 0.117 0.000 0.764 44 A CB 0.273 19.439 19.000 0.276 0.000 1.002 44 A HN 0.139 nan 8.150 nan 0.000 0.502 45 S N 0.817 116.539 115.700 0.035 0.000 2.513 45 S HA 0.394 4.864 4.470 0.001 0.000 0.276 45 S C 0.803 175.390 174.600 -0.022 0.000 1.254 45 S CA -0.612 57.590 58.200 0.002 0.000 1.053 45 S CB 0.014 63.215 63.200 0.002 0.000 0.958 45 S HN 0.550 nan 8.310 nan 0.000 0.491 46 L N 4.118 125.317 121.223 -0.039 0.000 2.567 46 L HA 0.086 4.426 4.340 0.001 0.000 0.225 46 L C 1.856 178.704 176.870 -0.037 0.000 1.119 46 L CA 0.304 55.109 54.840 -0.058 0.000 0.871 46 L CB -0.270 41.748 42.059 -0.067 0.000 1.036 46 L HN 0.651 nan 8.230 nan 0.000 0.459 47 T N -1.349 113.190 114.554 -0.025 0.000 2.925 47 T HA -0.033 4.317 4.350 0.001 0.000 0.245 47 T C 1.081 175.773 174.700 -0.013 0.000 1.025 47 T CA 0.597 62.687 62.100 -0.018 0.000 1.149 47 T CB -0.036 68.823 68.868 -0.014 0.000 0.866 47 T HN 0.335 nan 8.240 nan 0.000 0.437 48 S N 2.091 117.784 115.700 -0.010 0.000 2.405 48 S HA 0.542 5.013 4.470 0.001 0.000 0.291 48 S C 0.675 175.272 174.600 -0.005 0.000 1.137 48 S CA -0.676 57.520 58.200 -0.007 0.000 1.061 48 S CB 0.827 64.023 63.200 -0.008 0.000 1.001 48 S HN 0.428 nan 8.310 nan 0.000 0.507 49 A N 3.936 126.754 122.820 -0.003 0.000 2.358 49 A HA 0.122 4.442 4.320 0.001 0.000 0.232 49 A C 0.857 178.445 177.584 0.008 0.000 1.498 49 A CA -0.170 51.868 52.037 0.002 0.000 1.400 49 A CB -0.461 18.539 19.000 0.000 0.000 0.852 49 A HN 0.839 nan 8.150 nan 0.000 0.605 50 Q N 0.196 119.998 119.800 0.003 0.000 2.260 50 Q HA 0.341 4.682 4.340 0.001 0.000 0.238 50 Q C -2.599 173.400 176.000 -0.002 0.000 0.948 50 Q CA -1.993 53.808 55.803 -0.004 0.000 0.895 50 Q CB 0.330 29.054 28.738 -0.022 0.000 1.218 50 Q HN 0.206 nan 8.270 nan 0.000 0.470 51 P HA 0.154 nan 4.420 nan 0.000 0.275 51 P C -1.043 176.156 177.300 -0.168 0.000 1.228 51 P CA -0.056 63.035 63.100 -0.016 0.000 0.786 51 P CB 0.644 32.364 31.700 0.033 0.000 0.927 52 Q N 1.356 121.065 119.800 -0.151 0.000 2.331 52 Q HA 0.385 4.725 4.340 0.001 0.000 0.272 52 Q C -0.680 175.189 176.000 -0.219 0.000 1.062 52 Q CA -0.790 54.848 55.803 -0.274 0.000 0.806 52 Q CB 2.037 30.810 28.738 0.060 0.000 1.312 52 Q HN 0.569 nan 8.270 nan 0.000 0.431 53 H N 1.655 120.788 119.070 0.106 0.000 2.525 53 H HA 0.738 5.295 4.556 0.001 0.000 0.340 53 H C -0.439 175.076 175.328 0.313 0.000 1.168 53 H CA -0.625 55.472 56.048 0.081 0.000 1.247 53 H CB 1.123 30.834 29.762 -0.085 0.000 1.568 53 H HN 0.647 nan 8.280 nan 0.000 0.536 54 F N -1.188 119.039 119.950 0.463 0.000 2.799 54 F HA 0.470 4.998 4.527 0.001 0.000 0.316 54 F C -2.442 173.491 175.800 0.221 0.000 1.155 54 F CA -1.344 56.883 58.000 0.379 0.000 0.916 54 F CB 0.733 39.765 39.000 0.054 0.000 1.294 54 F HN 0.261 nan 8.300 nan 0.000 0.447 55 Y N 1.296 121.821 120.300 0.375 0.000 2.446 55 Y HA 0.887 5.437 4.550 0.001 0.000 0.338 55 Y C 0.130 176.182 175.900 0.254 0.000 1.055 55 Y CA -0.324 57.869 58.100 0.155 0.000 1.101 55 Y CB 2.095 40.499 38.460 -0.093 0.000 1.221 55 Y HN 1.087 nan 8.280 nan 0.000 0.460 56 A N 1.331 124.361 122.820 0.350 0.000 2.609 56 A HA 0.775 5.096 4.320 0.001 0.000 0.291 56 A C -1.964 175.761 177.584 0.234 0.000 1.096 56 A CA -0.728 51.450 52.037 0.235 0.000 0.684 56 A CB 0.943 20.062 19.000 0.199 0.000 1.282 56 A HN 0.407 nan 8.150 nan 0.000 0.412 57 V N 0.841 120.904 119.914 0.249 0.000 2.481 57 V HA 0.437 4.557 4.120 0.001 0.000 0.286 57 V C -0.164 176.093 176.094 0.272 0.000 1.042 57 V CA -0.495 61.992 62.300 0.311 0.000 0.928 57 V CB 1.503 33.622 31.823 0.493 0.000 0.986 57 V HN 0.628 nan 8.190 nan 0.000 0.462 58 V N 6.494 126.541 119.914 0.222 0.000 2.364 58 V HA 0.269 4.390 4.120 0.001 0.000 0.272 58 V C 0.919 177.142 176.094 0.215 0.000 1.036 58 V CA 0.032 62.432 62.300 0.167 0.000 0.880 58 V CB 1.109 32.986 31.823 0.089 0.000 0.991 58 V HN 0.885 nan 8.190 nan 0.000 0.460 59 I N 0.222 120.920 120.570 0.212 0.000 4.070 59 I HA 0.550 4.720 4.170 0.001 0.000 0.328 59 I C 0.293 176.470 176.117 0.101 0.000 1.298 59 I CA 0.383 61.840 61.300 0.262 0.000 1.173 59 I CB 0.730 38.886 38.000 0.259 0.000 1.051 59 I HN 0.604 nan 8.210 nan 0.000 0.409 60 D N 0.801 121.215 120.400 0.023 0.000 2.663 60 D HA 0.754 5.394 4.640 0.001 0.000 0.233 60 D C -1.540 174.745 176.300 -0.026 0.000 1.240 60 D CA -0.029 53.957 54.000 -0.024 0.000 0.774 60 D CB 2.356 43.118 40.800 -0.063 0.000 1.443 60 D HN 0.399 nan 8.370 nan 0.000 0.441 61 A N 0.835 123.646 122.820 -0.014 0.000 2.599 61 A HA 0.675 4.995 4.320 0.001 0.000 0.294 61 A C -0.456 177.157 177.584 0.047 0.000 1.055 61 A CA -0.324 51.709 52.037 -0.007 0.000 0.683 61 A CB 0.997 19.966 19.000 -0.051 0.000 1.278 61 A HN 0.667 nan 8.150 nan 0.000 0.412 62 T N -1.055 113.542 114.554 0.073 0.000 2.874 62 T HA 0.638 4.989 4.350 0.001 0.000 0.281 62 T C -0.017 174.819 174.700 0.228 0.000 0.994 62 T CA -0.336 61.873 62.100 0.182 0.000 1.015 62 T CB 0.522 69.528 68.868 0.231 0.000 1.028 62 T HN 0.827 nan 8.240 nan 0.000 0.523 63 F N 2.712 122.794 119.950 0.220 0.000 2.459 63 F HA 0.386 4.913 4.527 0.000 0.000 0.346 63 F C -2.036 173.927 175.800 0.272 0.000 1.128 63 F CA -2.003 56.135 58.000 0.230 0.000 1.268 63 F CB 0.456 39.624 39.000 0.280 0.000 1.161 63 F HN 0.421 nan 8.300 nan 0.000 0.583 64 P HA 0.023 nan 4.420 nan 0.000 0.262 64 P C -1.764 175.867 177.300 0.552 0.000 1.182 64 P CA 0.770 63.915 63.100 0.075 0.000 0.761 64 P CB -0.058 31.432 31.700 -0.351 0.000 0.795 65 Y N 0.157 120.685 120.300 0.380 0.000 2.588 65 Y HA 0.604 5.154 4.550 0.001 0.000 0.343 65 Y C -0.514 175.631 175.900 0.408 0.000 1.065 65 Y CA -1.815 56.544 58.100 0.433 0.000 1.038 65 Y CB 1.384 39.952 38.460 0.180 0.000 1.297 65 Y HN 0.090 nan 8.280 nan 0.000 0.467 66 K N 0.800 121.528 120.400 0.547 0.000 2.205 66 K HA 0.344 4.664 4.320 0.001 0.000 0.279 66 K C 0.347 177.061 176.600 0.189 0.000 1.027 66 K CA 0.468 56.788 56.287 0.055 0.000 0.932 66 K CB 1.205 33.729 32.500 0.040 0.000 1.032 66 K HN 1.042 nan 8.250 nan 0.000 0.466 67 T N -0.121 114.412 114.554 -0.034 0.000 3.056 67 T HA 0.063 4.414 4.350 0.001 0.000 0.243 67 T C 0.305 175.005 174.700 0.000 0.000 0.995 67 T CA 0.149 62.297 62.100 0.079 0.000 1.091 67 T CB -0.147 68.762 68.868 0.069 0.000 0.990 67 T HN 0.729 nan 8.240 nan 0.000 0.464 68 N N -0.447 118.196 118.700 -0.094 0.000 2.647 68 N HA 0.304 5.045 4.740 0.001 0.000 0.266 68 N C 0.549 175.986 175.510 -0.122 0.000 1.373 68 N CA -0.572 52.433 53.050 -0.074 0.000 0.807 68 N CB 1.210 39.670 38.487 -0.046 0.000 1.513 68 N HN -0.103 nan 8.380 nan 0.000 0.505 69 Q N -0.190 119.574 119.800 -0.061 0.000 2.231 69 Q HA -0.256 4.085 4.340 0.001 0.000 0.217 69 Q C -0.038 175.952 176.000 -0.018 0.000 1.013 69 Q CA 2.485 58.271 55.803 -0.029 0.000 0.917 69 Q CB -0.134 28.602 28.738 -0.004 0.000 0.968 69 Q HN 0.831 nan 8.270 nan 0.000 0.414 70 E N -1.548 118.626 120.200 -0.042 0.000 2.758 70 E HA 0.210 4.560 4.350 0.001 0.000 0.215 70 E C -0.587 176.006 176.600 -0.012 0.000 0.985 70 E CA -0.288 56.131 56.400 0.031 0.000 1.102 70 E CB 0.843 30.568 29.700 0.042 0.000 1.042 70 E HN -0.094 nan 8.360 nan 0.000 0.480 71 R N 0.832 121.212 120.500 -0.201 0.000 2.343 71 R HA 0.383 4.723 4.340 0.001 0.000 0.320 71 R C -1.749 174.304 176.300 -0.411 0.000 0.956 71 R CA -0.301 55.702 56.100 -0.162 0.000 0.836 71 R CB 0.420 30.664 30.300 -0.093 0.000 1.151 71 R HN -0.065 nan 8.270 nan 0.000 0.450 72 Y N 3.986 124.314 120.300 0.047 0.000 2.425 72 Y HA 0.550 5.101 4.550 0.001 0.000 0.344 72 Y C -0.075 175.718 175.900 -0.178 0.000 0.969 72 Y CA -0.736 57.340 58.100 -0.039 0.000 1.052 72 Y CB 1.766 40.249 38.460 0.038 0.000 1.215 72 Y HN 0.334 nan 8.280 nan 0.000 0.451 73 I N 2.285 122.642 120.570 -0.354 0.000 2.785 73 I HA 0.550 4.720 4.170 0.001 0.000 0.302 73 I C -1.185 174.589 176.117 -0.570 0.000 1.069 73 I CA -0.875 60.103 61.300 -0.537 0.000 1.045 73 I CB 2.232 39.845 38.000 -0.646 0.000 1.236 73 I HN 0.593 nan 8.210 nan 0.000 0.429 74 C N 3.443 122.500 119.300 -0.405 0.000 2.551 74 C HA 0.636 5.097 4.460 0.001 0.000 0.332 74 C C -0.380 174.488 174.990 -0.203 0.000 1.139 74 C CA -0.249 58.611 59.018 -0.264 0.000 1.328 74 C CB 1.197 28.752 27.740 -0.308 0.000 1.903 74 C HN 0.792 nan 8.230 nan 0.000 0.459 75 S N 5.552 121.202 115.700 -0.083 0.000 2.473 75 S HA 0.888 5.358 4.470 0.001 0.000 0.307 75 S C -1.057 173.526 174.600 -0.028 0.000 1.094 75 S CA -0.489 57.683 58.200 -0.047 0.000 1.070 75 S CB 0.470 63.672 63.200 0.004 0.000 1.019 75 S HN 0.713 nan 8.310 nan 0.000 0.480 76 L N 3.473 124.688 121.223 -0.014 0.000 2.371 76 L HA 0.625 4.965 4.340 0.001 0.000 0.262 76 L C -0.538 176.346 176.870 0.023 0.000 1.006 76 L CA -1.049 53.786 54.840 -0.009 0.000 0.818 76 L CB 2.160 44.204 42.059 -0.025 0.000 1.354 76 L HN 0.460 nan 8.230 nan 0.000 0.415 77 K N 3.316 123.701 120.400 -0.025 0.000 2.263 77 K HA 0.592 4.913 4.320 0.001 0.000 0.272 77 K C -0.893 175.723 176.600 0.026 0.000 1.033 77 K CA -0.358 55.878 56.287 -0.084 0.000 0.884 77 K CB 1.582 33.835 32.500 -0.413 0.000 1.107 77 K HN 0.500 nan 8.250 nan 0.000 0.460 78 I N 0.376 121.021 120.570 0.125 0.000 2.530 78 I HA 0.617 4.788 4.170 0.001 0.000 0.297 78 I C -0.146 176.077 176.117 0.176 0.000 1.011 78 I CA -1.212 60.174 61.300 0.142 0.000 1.107 78 I CB 1.684 39.739 38.000 0.093 0.000 1.285 78 I HN 0.214 nan 8.210 nan 0.000 0.436 79 V N 1.400 121.430 119.914 0.192 0.000 3.074 79 V HA 0.860 4.980 4.120 0.001 0.000 0.314 79 V C -1.302 174.827 176.094 0.058 0.000 1.117 79 V CA -0.300 62.108 62.300 0.180 0.000 1.014 79 V CB 1.939 33.945 31.823 0.305 0.000 1.057 79 V HN 1.080 nan 8.190 nan 0.000 0.438 80 D N 0.687 120.988 120.400 -0.166 0.000 2.639 80 D HA 0.463 5.103 4.640 0.001 0.000 0.271 80 D C -2.700 173.019 176.300 -0.968 0.000 1.254 80 D CA -1.485 52.202 54.000 -0.522 0.000 0.810 80 D CB 1.358 41.989 40.800 -0.280 0.000 1.351 80 D HN 0.268 nan 8.370 nan 0.000 0.427 81 P HA -0.163 nan 4.420 nan 0.000 0.219 81 P C 1.157 178.231 177.300 -0.377 0.000 1.151 81 P CA 2.876 65.211 63.100 -1.274 0.000 0.850 81 P CB 0.013 31.165 31.700 -0.912 0.000 0.784 82 T N -5.139 109.275 114.554 -0.234 0.000 3.122 82 T HA 0.270 4.621 4.350 0.001 0.000 0.250 82 T C 0.250 174.924 174.700 -0.044 0.000 1.067 82 T CA -0.188 61.873 62.100 -0.065 0.000 0.966 82 T CB -0.328 68.495 68.868 -0.075 0.000 1.002 82 T HN -0.091 nan 8.240 nan 0.000 0.542 83 L N 2.045 123.259 121.223 -0.015 0.000 2.628 83 L HA 0.520 4.861 4.340 0.001 0.000 0.258 83 L C -1.498 175.403 176.870 0.051 0.000 1.027 83 L CA -0.889 53.924 54.840 -0.044 0.000 0.910 83 L CB 0.744 42.789 42.059 -0.023 0.000 1.157 83 L HN 0.425 nan 8.230 nan 0.000 0.452 84 Y N 2.259 122.519 120.300 -0.067 0.000 2.905 84 Y HA 0.665 5.216 4.550 0.001 0.000 0.322 84 Y C -1.530 174.381 175.900 0.019 0.000 1.455 84 Y CA -1.747 56.316 58.100 -0.062 0.000 1.083 84 Y CB 0.774 39.043 38.460 -0.319 0.000 1.473 84 Y HN 0.267 nan 8.280 nan 0.000 0.449 85 L N 3.345 124.633 121.223 0.109 0.000 2.361 85 L HA 0.418 4.758 4.340 0.001 0.000 0.278 85 L C -0.369 176.553 176.870 0.086 0.000 1.113 85 L CA 0.085 54.982 54.840 0.096 0.000 0.849 85 L CB -0.217 42.020 42.059 0.297 0.000 1.155 85 L HN 0.815 nan 8.230 nan 0.000 0.452 86 K N 3.444 123.814 120.400 -0.050 0.000 2.213 86 K HA 0.534 4.854 4.320 0.001 0.000 0.254 86 K C -1.254 175.389 176.600 0.071 0.000 1.062 86 K CA -1.045 55.272 56.287 0.050 0.000 0.884 86 K CB 0.981 33.366 32.500 -0.192 0.000 1.437 86 K HN 0.616 nan 8.250 nan 0.000 0.464 87 Q N 0.372 120.221 119.800 0.081 0.000 2.185 87 Q HA 0.223 4.564 4.340 0.001 0.000 0.225 87 Q C -0.901 175.110 176.000 0.019 0.000 0.983 87 Q CA -0.900 54.936 55.803 0.055 0.000 0.950 87 Q CB 0.701 29.477 28.738 0.063 0.000 1.176 87 Q HN 0.494 nan 8.270 nan 0.000 0.510 88 Q N 0.334 120.142 119.800 0.014 0.000 2.243 88 Q HA 0.272 4.613 4.340 0.001 0.000 0.252 88 Q C -0.300 175.703 176.000 0.005 0.000 0.909 88 Q CA -0.561 55.242 55.803 0.000 0.000 0.922 88 Q CB 1.515 30.252 28.738 -0.002 0.000 1.215 88 Q HN 0.519 nan 8.270 nan 0.000 0.427 89 K N 0.987 121.386 120.400 -0.001 0.000 2.557 89 K HA 0.396 4.717 4.320 0.001 0.000 0.246 89 K C 0.606 177.205 176.600 -0.002 0.000 1.206 89 K CA 0.253 56.541 56.287 0.003 0.000 0.820 89 K CB -0.014 32.489 32.500 0.004 0.000 1.588 89 K HN 0.630 nan 8.250 nan 0.000 0.409 95 S N 0.223 115.863 115.700 -0.100 0.000 2.533 95 S HA 0.588 5.059 4.470 0.001 0.000 0.271 95 S C -0.352 174.166 174.600 -0.136 0.000 1.143 95 S CA -0.460 57.661 58.200 -0.132 0.000 0.891 95 S CB 1.336 64.460 63.200 -0.127 0.000 1.105 95 S HN 0.567 nan 8.310 nan 0.000 0.468 96 D N 0.782 121.086 120.400 -0.159 0.000 2.422 96 D HA 0.190 4.830 4.640 0.001 0.000 0.218 96 D C 0.087 176.427 176.300 0.066 0.000 1.047 96 D CA 0.859 54.832 54.000 -0.046 0.000 0.885 96 D CB 0.378 41.217 40.800 0.066 0.000 1.035 96 D HN 0.598 nan 8.370 nan 0.000 0.502 97 Y N -0.234 120.106 120.300 0.066 0.000 2.644 97 Y HA 0.766 5.317 4.550 0.001 0.000 0.338 97 Y C -1.134 174.820 175.900 0.089 0.000 1.119 97 Y CA -2.126 56.029 58.100 0.093 0.000 1.060 97 Y CB 0.902 39.438 38.460 0.128 0.000 1.294 97 Y HN -0.088 nan 8.280 nan 0.000 0.472 98 A N 0.246 123.319 122.820 0.422 0.000 2.309 98 A HA 0.862 5.183 4.320 0.001 0.000 0.317 98 A C -0.910 176.937 177.584 0.438 0.000 1.134 98 A CA -0.811 51.439 52.037 0.355 0.000 0.866 98 A CB 1.277 20.510 19.000 0.389 0.000 1.329 98 A HN 0.775 nan 8.150 nan 0.000 0.477 99 T N 0.604 115.373 114.554 0.359 0.000 2.841 99 T HA 0.539 4.890 4.350 0.001 0.000 0.283 99 T C -1.371 173.510 174.700 0.301 0.000 1.000 99 T CA -0.131 62.146 62.100 0.295 0.000 0.977 99 T CB 0.968 69.990 68.868 0.256 0.000 0.979 99 T HN 0.591 nan 8.240 nan 0.000 0.446 100 L N 5.125 126.482 121.223 0.224 0.000 2.349 100 L HA 0.729 5.069 4.340 0.001 0.000 0.278 100 L C -1.253 175.675 176.870 0.097 0.000 0.996 100 L CA -0.525 54.451 54.840 0.226 0.000 0.825 100 L CB 1.384 43.573 42.059 0.217 0.000 1.243 100 L HN 0.414 nan 8.230 nan 0.000 0.412 101 V N 6.535 126.502 119.914 0.088 0.000 2.384 101 V HA 0.486 4.606 4.120 0.001 0.000 0.287 101 V C -0.183 175.857 176.094 -0.090 0.000 1.020 101 V CA -0.496 61.760 62.300 -0.074 0.000 0.850 101 V CB 1.487 33.257 31.823 -0.088 0.000 0.987 101 V HN 0.592 nan 8.190 nan 0.000 0.436 102 L N 5.755 126.834 121.223 -0.239 0.000 2.313 102 L HA 0.597 4.938 4.340 0.001 0.000 0.283 102 L C -1.105 175.619 176.870 -0.244 0.000 1.013 102 L CA -0.481 54.279 54.840 -0.132 0.000 0.816 102 L CB 1.262 43.219 42.059 -0.169 0.000 1.236 102 L HN 0.505 nan 8.230 nan 0.000 0.419 103 Y N 1.865 122.197 120.300 0.052 0.000 2.409 103 Y HA 0.829 5.380 4.550 0.001 0.000 0.339 103 Y C 0.345 176.421 175.900 0.293 0.000 1.033 103 Y CA -0.649 57.560 58.100 0.183 0.000 1.094 103 Y CB 1.961 40.633 38.460 0.354 0.000 1.210 103 Y HN 0.658 nan 8.280 nan 0.000 0.456 104 A N 1.844 124.960 122.820 0.495 0.000 2.535 104 A HA 0.681 5.002 4.320 0.001 0.000 0.296 104 A C -0.137 177.708 177.584 0.436 0.000 1.248 104 A CA -0.888 51.425 52.037 0.459 0.000 0.686 104 A CB 1.450 20.606 19.000 0.260 0.000 1.315 104 A HN 0.739 nan 8.150 nan 0.000 0.460 105 K N -0.614 120.002 120.400 0.361 0.000 2.399 105 K HA 0.206 4.527 4.320 0.001 0.000 0.196 105 K C 0.059 176.911 176.600 0.420 0.000 1.117 105 K CA 0.439 56.922 56.287 0.327 0.000 0.965 105 K CB 0.563 33.192 32.500 0.214 0.000 0.983 105 K HN 0.538 nan 8.250 nan 0.000 0.531 106 R N -0.141 120.476 120.500 0.195 0.000 2.740 106 R HA 0.218 4.558 4.340 0.001 0.000 0.282 106 R C 0.221 176.215 176.300 -0.511 0.000 0.969 106 R CA -0.508 55.522 56.100 -0.116 0.000 0.918 106 R CB 0.933 31.218 30.300 -0.025 0.000 1.175 106 R HN -0.066 nan 8.270 nan 0.000 0.464 107 F N 2.798 122.034 119.950 -1.190 0.000 2.171 107 F HA -0.190 4.337 4.527 0.000 0.000 0.300 107 F C 2.007 177.609 175.800 -0.330 0.000 1.090 107 F CA 2.057 59.540 58.000 -0.861 0.000 1.293 107 F CB 0.137 38.754 39.000 -0.639 0.000 1.013 107 F HN 0.730 nan 8.300 nan 0.000 0.486 108 E N -0.624 119.466 120.200 -0.183 0.000 2.209 108 E HA -0.250 4.100 4.350 0.001 0.000 0.196 108 E C 0.901 177.392 176.600 -0.182 0.000 0.993 108 E CA 1.568 57.860 56.400 -0.181 0.000 0.819 108 E CB -0.755 28.929 29.700 -0.028 0.000 0.745 108 E HN 0.413 nan 8.360 nan 0.000 0.477 109 D N 0.751 121.079 120.400 -0.120 0.000 2.332 109 D HA 0.143 4.783 4.640 0.001 0.000 0.244 109 D C 0.072 176.472 176.300 0.166 0.000 1.136 109 D CA 0.447 54.469 54.000 0.037 0.000 0.884 109 D CB 0.094 40.932 40.800 0.065 0.000 0.906 109 D HN 0.250 nan 8.370 nan 0.000 0.520 110 L N 0.356 121.504 121.223 -0.124 0.000 2.341 110 L HA 0.408 4.748 4.340 0.001 0.000 0.267 110 L C -2.470 174.006 176.870 -0.657 0.000 1.009 110 L CA -2.252 52.374 54.840 -0.357 0.000 0.819 110 L CB 2.334 44.121 42.059 -0.454 0.000 1.323 110 L HN -0.367 nan 8.230 nan 0.000 0.425 111 P HA 0.280 nan 4.420 nan 0.000 0.282 111 P C -0.901 175.932 177.300 -0.777 0.000 1.262 111 P CA 0.038 62.350 63.100 -1.312 0.000 0.773 111 P CB 0.555 31.310 31.700 -1.575 0.000 0.879 112 I N 4.688 124.890 120.570 -0.613 0.000 2.321 112 I HA 0.336 4.506 4.170 0.001 0.000 0.291 112 I C 0.195 176.014 176.117 -0.497 0.000 0.998 112 I CA -0.455 60.462 61.300 -0.638 0.000 1.227 112 I CB 0.788 38.419 38.000 -0.614 0.000 1.368 112 I HN 0.142 nan 8.210 nan 0.000 0.466 113 I N 6.269 126.586 120.570 -0.423 0.000 2.355 113 I HA 0.212 4.383 4.170 0.001 0.000 0.288 113 I C 0.676 176.676 176.117 -0.194 0.000 0.999 113 I CA -0.419 60.734 61.300 -0.245 0.000 1.163 113 I CB 1.051 38.962 38.000 -0.149 0.000 1.316 113 I HN 0.606 nan 8.210 nan 0.000 0.454 114 H N 5.337 124.357 119.070 -0.084 0.000 2.648 114 H HA 0.306 4.863 4.556 0.001 0.000 0.265 114 H C 0.290 175.569 175.328 -0.083 0.000 0.961 114 H CA 0.241 56.178 56.048 -0.185 0.000 1.185 114 H CB 0.642 30.077 29.762 -0.545 0.000 1.449 114 H HN 0.459 nan 8.280 nan 0.000 0.523 115 R N 0.409 120.923 120.500 0.025 0.000 2.604 115 R HA 0.548 4.889 4.340 0.001 0.000 0.281 115 R C -1.308 174.940 176.300 -0.087 0.000 1.020 115 R CA -0.628 55.447 56.100 -0.041 0.000 0.899 115 R CB 1.711 31.994 30.300 -0.028 0.000 1.205 115 R HN 0.074 nan 8.270 nan 0.000 0.450 116 A N 1.773 124.476 122.820 -0.195 0.000 2.362 116 A HA 0.554 4.875 4.320 0.001 0.000 0.276 116 A C 1.011 178.478 177.584 -0.194 0.000 1.153 116 A CA 0.704 52.684 52.037 -0.094 0.000 0.813 116 A CB 0.578 19.501 19.000 -0.129 0.000 1.081 116 A HN 1.106 nan 8.150 nan 0.000 0.507 117 G N 2.072 110.755 108.800 -0.195 0.000 2.380 117 G HA2 -0.143 3.818 3.960 0.001 0.000 0.197 117 G HA3 -0.143 3.818 3.960 0.001 0.000 0.197 117 G C -0.020 174.782 174.900 -0.163 0.000 1.001 117 G CA 0.092 44.834 45.100 -0.596 0.000 0.668 117 G HN 0.691 nan 8.290 nan 0.000 0.483 118 D N 0.599 120.991 120.400 -0.013 0.000 2.371 118 D HA 0.522 5.163 4.640 0.001 0.000 0.242 118 D C 0.750 177.153 176.300 0.173 0.000 1.218 118 D CA 0.273 54.347 54.000 0.124 0.000 0.945 118 D CB 1.133 42.072 40.800 0.232 0.000 1.137 118 D HN 0.324 nan 8.370 nan 0.000 0.464 119 I N 0.912 121.623 120.570 0.234 0.000 2.525 119 I HA 0.413 4.584 4.170 0.001 0.000 0.301 119 I C 0.045 176.303 176.117 0.235 0.000 0.992 119 I CA -0.768 60.677 61.300 0.243 0.000 1.162 119 I CB 1.916 40.073 38.000 0.262 0.000 1.332 119 I HN 0.113 nan 8.210 nan 0.000 0.458 120 I N 5.018 125.690 120.570 0.170 0.000 2.647 120 I HA 0.511 4.682 4.170 0.001 0.000 0.295 120 I C -1.161 174.916 176.117 -0.065 0.000 1.078 120 I CA -0.752 60.601 61.300 0.089 0.000 1.048 120 I CB 1.724 39.750 38.000 0.044 0.000 1.239 120 I HN 0.666 nan 8.210 nan 0.000 0.421 121 R N 6.893 127.250 120.500 -0.238 0.000 2.480 121 R HA 0.701 5.041 4.340 0.001 0.000 0.306 121 R C -1.728 174.295 176.300 -0.462 0.000 0.958 121 R CA -0.651 55.077 56.100 -0.621 0.000 0.861 121 R CB 1.619 31.039 30.300 -1.468 0.000 1.171 121 R HN 0.370 nan 8.270 nan 0.000 0.445 122 V N 0.682 120.242 119.914 -0.590 0.000 2.715 122 V HA 0.600 4.720 4.120 0.001 0.000 0.310 122 V C -0.966 175.017 176.094 -0.184 0.000 1.054 122 V CA -0.540 61.505 62.300 -0.425 0.000 0.928 122 V CB 1.664 33.188 31.823 -0.499 0.000 1.007 122 V HN 0.964 nan 8.190 nan 0.000 0.437 123 H N 3.896 122.923 119.070 -0.071 0.000 2.469 123 H HA 0.634 5.190 4.556 0.001 0.000 0.342 123 H C -0.303 175.131 175.328 0.177 0.000 1.115 123 H CA -0.901 55.198 56.048 0.085 0.000 1.204 123 H CB 1.228 30.975 29.762 -0.024 0.000 1.492 123 H HN 0.835 nan 8.280 nan 0.000 0.499 124 R N 0.742 121.573 120.500 0.552 0.000 3.152 124 R HA -0.158 4.183 4.340 0.001 0.000 0.252 124 R C -1.040 175.372 176.300 0.186 0.000 0.930 124 R CA 0.313 56.596 56.100 0.304 0.000 0.642 124 R CB -1.561 28.865 30.300 0.209 0.000 1.205 124 R HN 0.536 nan 8.270 nan 0.000 0.452 125 A N 0.664 123.591 122.820 0.180 0.000 2.340 125 A HA 0.729 5.050 4.320 0.001 0.000 0.331 125 A C 0.656 178.367 177.584 0.212 0.000 1.140 125 A CA -0.108 52.051 52.037 0.203 0.000 0.801 125 A CB 1.201 20.367 19.000 0.278 0.000 1.234 125 A HN 0.372 nan 8.150 nan 0.000 0.469 126 T N -0.789 113.874 114.554 0.182 0.000 2.912 126 T HA 0.666 5.016 4.350 0.001 0.000 0.280 126 T C -0.478 174.324 174.700 0.169 0.000 0.989 126 T CA -0.579 61.601 62.100 0.134 0.000 0.995 126 T CB 1.073 69.975 68.868 0.058 0.000 1.077 126 T HN 1.058 nan 8.240 nan 0.000 0.531 127 L N 0.719 121.981 121.223 0.065 0.000 2.381 127 L HA 0.806 5.146 4.340 0.001 0.000 0.268 127 L C -0.427 176.376 176.870 -0.111 0.000 0.997 127 L CA -0.691 54.087 54.840 -0.103 0.000 0.818 127 L CB 1.897 43.833 42.059 -0.205 0.000 1.310 127 L HN 1.086 nan 8.230 nan 0.000 0.416 128 R N 3.812 124.220 120.500 -0.153 0.000 2.781 128 R HA 0.600 4.941 4.340 0.001 0.000 0.269 128 R C -2.210 174.039 176.300 -0.084 0.000 1.025 128 R CA -0.901 55.152 56.100 -0.078 0.000 0.914 128 R CB 1.472 31.759 30.300 -0.022 0.000 1.236 128 R HN 0.630 nan 8.270 nan 0.000 0.465 129 L N 2.534 123.742 121.223 -0.024 0.000 2.276 129 L HA 0.411 4.751 4.340 0.001 0.000 0.286 129 L C -1.666 175.257 176.870 0.088 0.000 1.024 129 L CA -0.532 54.303 54.840 -0.008 0.000 0.826 129 L CB 0.841 42.881 42.059 -0.032 0.000 1.211 129 L HN 0.587 nan 8.230 nan 0.000 0.422 130 Y N 5.742 126.014 120.300 -0.046 0.000 2.356 130 Y HA 0.365 4.916 4.550 0.001 0.000 0.334 130 Y C 0.380 176.272 175.900 -0.014 0.000 0.958 130 Y CA -0.805 57.285 58.100 -0.016 0.000 1.196 130 Y CB 0.478 38.943 38.460 0.008 0.000 1.137 130 Y HN 0.765 nan 8.280 nan 0.000 0.485 131 N N 4.313 122.832 118.700 -0.302 0.000 2.714 131 N HA -0.211 4.529 4.740 0.001 0.000 0.253 131 N C 1.034 176.474 175.510 -0.117 0.000 1.024 131 N CA 1.535 54.431 53.050 -0.257 0.000 0.726 131 N CB -1.236 37.038 38.487 -0.355 0.000 0.908 131 N HN 1.240 nan 8.380 nan 0.000 0.542 132 G N -1.505 107.246 108.800 -0.083 0.000 2.267 132 G HA2 -0.357 3.604 3.960 0.001 0.000 0.257 132 G HA3 -0.357 3.604 3.960 0.001 0.000 0.257 132 G C 0.054 174.917 174.900 -0.062 0.000 0.998 132 G CA 0.881 45.941 45.100 -0.067 0.000 0.620 132 G HN 0.596 nan 8.290 nan 0.000 0.529 133 Q N -0.415 119.361 119.800 -0.039 0.000 2.195 133 Q HA 0.677 5.018 4.340 0.001 0.000 0.250 133 Q C 0.092 176.067 176.000 -0.041 0.000 0.988 133 Q CA -0.936 54.842 55.803 -0.041 0.000 0.911 133 Q CB 1.183 29.915 28.738 -0.010 0.000 1.258 133 Q HN 0.293 nan 8.270 nan 0.000 0.475 134 R N 1.661 122.119 120.500 -0.070 0.000 2.205 134 R HA 0.100 4.441 4.340 0.001 0.000 0.342 134 R C -0.572 175.614 176.300 -0.190 0.000 1.058 134 R CA -0.159 55.815 56.100 -0.211 0.000 0.904 134 R CB 0.651 30.800 30.300 -0.252 0.000 1.089 134 R HN 0.452 nan 8.270 nan 0.000 0.471 135 Q N 4.495 124.189 119.800 -0.178 0.000 2.398 135 Q HA 0.211 4.552 4.340 0.001 0.000 0.251 135 Q C -1.195 174.740 176.000 -0.109 0.000 0.999 135 Q CA -0.490 55.296 55.803 -0.029 0.000 0.874 135 Q CB 0.583 29.352 28.738 0.053 0.000 1.215 135 Q HN 0.361 nan 8.270 nan 0.000 0.470 136 F N 2.686 122.693 119.950 0.094 0.000 2.396 136 F HA 0.328 4.855 4.527 0.001 0.000 0.343 136 F C 0.079 175.973 175.800 0.156 0.000 1.104 136 F CA -0.460 57.623 58.000 0.138 0.000 1.161 136 F CB 1.095 40.222 39.000 0.212 0.000 1.146 136 F HN 0.512 nan 8.300 nan 0.000 0.522 137 N N 1.556 120.447 118.700 0.318 0.000 2.442 137 N HA 0.618 5.359 4.740 0.001 0.000 0.274 137 N C -1.321 174.324 175.510 0.227 0.000 1.002 137 N CA -0.515 52.694 53.050 0.265 0.000 0.910 137 N CB 1.735 40.324 38.487 0.170 0.000 1.244 137 N HN 0.643 nan 8.380 nan 0.000 0.492 138 A N 2.448 125.409 122.820 0.234 0.000 2.293 138 A HA 0.398 4.719 4.320 0.001 0.000 0.312 138 A C -0.738 176.916 177.584 0.116 0.000 1.309 138 A CA -0.866 51.262 52.037 0.153 0.000 0.839 138 A CB 0.161 19.246 19.000 0.142 0.000 1.155 138 A HN 0.602 nan 8.150 nan 0.000 0.501 139 N N 2.958 121.608 118.700 -0.083 0.000 2.719 139 N HA 0.133 4.873 4.740 0.001 0.000 0.243 139 N C 1.181 176.408 175.510 -0.471 0.000 1.104 139 N CA -0.153 52.615 53.050 -0.470 0.000 0.981 139 N CB 1.363 39.235 38.487 -1.025 0.000 1.290 139 N HN 0.377 nan 8.380 nan 0.000 0.513 140 V N 0.831 120.663 119.914 -0.137 0.000 2.982 140 V HA -0.226 3.895 4.120 0.001 0.000 0.265 140 V C 1.554 177.671 176.094 0.038 0.000 1.122 140 V CA 1.366 63.673 62.300 0.013 0.000 1.143 140 V CB -1.200 30.722 31.823 0.165 0.000 0.726 140 V HN 0.556 nan 8.190 nan 0.000 0.507 141 F N -2.324 117.738 119.950 0.187 0.000 2.664 141 F HA 0.230 4.757 4.527 0.001 0.000 0.296 141 F C 1.931 177.855 175.800 0.208 0.000 1.125 141 F CA 0.048 58.149 58.000 0.167 0.000 1.444 141 F CB -0.825 38.273 39.000 0.164 0.000 1.114 141 F HN 0.080 nan 8.300 nan 0.000 0.576 142 Y N 1.685 121.770 120.300 -0.358 0.000 2.226 142 Y HA 0.097 4.648 4.550 0.001 0.000 0.275 142 Y C 2.396 178.259 175.900 -0.062 0.000 1.087 142 Y CA 1.626 59.639 58.100 -0.145 0.000 1.086 142 Y CB -0.307 37.940 38.460 -0.355 0.000 1.026 142 Y HN 0.139 nan 8.280 nan 0.000 0.484 143 S N -2.958 112.736 115.700 -0.011 0.000 3.113 143 S HA 0.172 4.642 4.470 0.001 0.000 0.265 143 S C 0.572 175.178 174.600 0.010 0.000 1.079 143 S CA 0.026 58.202 58.200 -0.041 0.000 0.892 143 S CB -0.395 62.769 63.200 -0.060 0.000 0.880 143 S HN 0.129 nan 8.310 nan 0.000 0.444 144 S N 2.942 118.664 115.700 0.037 0.000 2.536 144 S HA 0.370 4.840 4.470 0.001 0.000 0.290 144 S C 0.316 174.939 174.600 0.039 0.000 1.302 144 S CA 0.463 58.701 58.200 0.065 0.000 1.037 144 S CB 0.123 63.363 63.200 0.067 0.000 0.804 144 S HN 0.986 nan 8.310 nan 0.000 0.506 145 S N 1.432 117.150 115.700 0.031 0.000 2.607 145 S HA 0.853 5.323 4.470 0.001 0.000 0.273 145 S C -1.350 173.184 174.600 -0.111 0.000 1.148 145 S CA -1.154 56.977 58.200 -0.114 0.000 0.833 145 S CB 1.642 64.743 63.200 -0.165 0.000 1.130 145 S HN 1.000 nan 8.310 nan 0.000 0.470 146 W N -0.483 120.703 121.300 -0.191 0.000 3.118 146 W HA 0.829 5.489 4.660 0.001 0.000 0.328 146 W C -1.586 174.795 176.519 -0.230 0.000 1.239 146 W CA -1.177 56.019 57.345 -0.248 0.000 1.176 146 W CB 1.216 30.553 29.460 -0.205 0.000 1.433 146 W HN 1.157 nan 8.180 nan 0.000 0.562 147 A N 2.852 125.695 122.820 0.039 0.000 2.455 147 A HA 0.777 5.098 4.320 0.001 0.000 0.300 147 A C -1.784 175.802 177.584 0.003 0.000 1.040 147 A CA -0.938 51.052 52.037 -0.078 0.000 0.697 147 A CB 1.675 20.544 19.000 -0.219 0.000 1.265 147 A HN 0.642 nan 8.150 nan 0.000 0.407 148 L N 1.931 122.996 121.223 -0.263 0.000 2.296 148 L HA 0.612 4.953 4.340 0.001 0.000 0.286 148 L C -1.322 175.107 176.870 -0.735 0.000 1.023 148 L CA -0.327 54.252 54.840 -0.434 0.000 0.812 148 L CB 1.230 42.823 42.059 -0.777 0.000 1.223 148 L HN 0.650 nan 8.230 nan 0.000 0.421 149 F N 0.665 120.523 119.950 -0.154 0.000 2.480 149 F HA 0.356 4.884 4.527 0.001 0.000 0.329 149 F C 0.675 176.642 175.800 0.280 0.000 1.091 149 F CA -0.586 57.447 58.000 0.056 0.000 0.972 149 F CB 2.077 41.132 39.000 0.091 0.000 1.150 149 F HN 0.312 nan 8.300 nan 0.000 0.467 150 S N 1.138 117.178 115.700 0.566 0.000 2.513 150 S HA 0.215 4.685 4.470 0.001 0.000 0.276 150 S C 0.905 175.649 174.600 0.241 0.000 1.254 150 S CA -0.373 58.075 58.200 0.413 0.000 1.053 150 S CB 0.895 64.248 63.200 0.254 0.000 0.958 150 S HN 0.744 nan 8.310 nan 0.000 0.491 151 T N 4.032 118.679 114.554 0.155 0.000 2.732 151 T HA -0.010 4.341 4.350 0.001 0.000 0.261 151 T C 0.465 175.199 174.700 0.056 0.000 1.040 151 T CA 0.931 63.085 62.100 0.090 0.000 1.145 151 T CB -0.309 68.572 68.868 0.021 0.000 0.866 151 T HN 0.644 nan 8.240 nan 0.000 0.427 152 D N 0.761 121.176 120.400 0.025 0.000 2.384 152 D HA 0.135 4.776 4.640 0.001 0.000 0.244 152 D C 1.382 177.701 176.300 0.031 0.000 1.251 152 D CA -0.112 53.897 54.000 0.014 0.000 0.961 152 D CB 0.627 41.422 40.800 -0.007 0.000 1.116 152 D HN 0.142 nan 8.370 nan 0.000 0.484 153 K N 0.369 120.783 120.400 0.024 0.000 2.032 153 K HA -0.114 4.207 4.320 0.001 0.000 0.209 153 K C 0.664 177.279 176.600 0.025 0.000 1.048 153 K CA 1.126 57.431 56.287 0.030 0.000 0.927 153 K CB 0.033 32.545 32.500 0.021 0.000 0.712 153 K HN 0.215 nan 8.250 nan 0.000 0.441 154 R N 1.445 121.944 120.500 -0.002 0.000 2.474 154 R HA 0.162 4.502 4.340 0.001 0.000 0.295 154 R C -0.018 176.227 176.300 -0.090 0.000 0.980 154 R CA -0.365 55.716 56.100 -0.031 0.000 0.934 154 R CB 1.760 32.038 30.300 -0.035 0.000 1.101 154 R HN 0.142 nan 8.270 nan 0.000 0.469 155 S N 0.584 116.180 115.700 -0.173 0.000 2.603 155 S HA 0.008 4.479 4.470 0.001 0.000 0.268 155 S C 1.298 175.703 174.600 -0.324 0.000 1.317 155 S CA -0.796 57.137 58.200 -0.444 0.000 1.012 155 S CB 1.522 64.184 63.200 -0.897 0.000 0.926 155 S HN 0.475 nan 8.310 nan 0.000 0.539 156 V N 2.393 122.103 119.914 -0.339 0.000 2.252 156 V HA -0.210 3.911 4.120 0.001 0.000 0.249 156 V C 2.349 178.344 176.094 -0.165 0.000 1.056 156 V CA 2.963 65.148 62.300 -0.192 0.000 1.022 156 V CB -1.614 30.105 31.823 -0.174 0.000 0.641 156 V HN 1.114 nan 8.190 nan 0.000 0.445 157 T N -0.267 114.174 114.554 -0.188 0.000 2.737 157 T HA -0.295 4.056 4.350 0.001 0.000 0.269 157 T C 1.810 176.459 174.700 -0.085 0.000 1.040 157 T CA 2.244 64.281 62.100 -0.106 0.000 1.142 157 T CB -0.299 68.531 68.868 -0.062 0.000 0.861 157 T HN 0.661 nan 8.240 nan 0.000 0.456 158 Q N 0.528 120.261 119.800 -0.112 0.000 2.049 158 Q HA -0.117 4.223 4.340 0.001 0.000 0.198 158 Q C 2.573 178.543 176.000 -0.050 0.000 0.971 158 Q CA 1.392 57.155 55.803 -0.066 0.000 0.833 158 Q CB -0.117 28.580 28.738 -0.067 0.000 0.896 158 Q HN 0.749 nan 8.270 nan 0.000 0.434 159 E N 0.420 120.584 120.200 -0.060 0.000 2.204 159 E HA -0.174 4.176 4.350 0.001 0.000 0.195 159 E C 1.837 178.422 176.600 -0.026 0.000 0.990 159 E CA 0.889 57.268 56.400 -0.036 0.000 0.821 159 E CB -0.277 29.403 29.700 -0.032 0.000 0.750 159 E HN 0.391 nan 8.360 nan 0.000 0.477 160 I N 1.991 122.542 120.570 -0.032 0.000 2.202 160 I HA -0.207 3.963 4.170 0.001 0.000 0.242 160 I C 1.785 177.893 176.117 -0.015 0.000 1.091 160 I CA 0.933 62.222 61.300 -0.019 0.000 1.368 160 I CB -0.275 37.711 38.000 -0.023 0.000 1.058 160 I HN 0.083 nan 8.210 nan 0.000 0.410 161 N N 0.993 119.682 118.700 -0.018 0.000 2.467 161 N HA -0.063 4.678 4.740 0.001 0.000 0.184 161 N C -0.015 175.490 175.510 -0.008 0.000 1.106 161 N CA 0.371 53.415 53.050 -0.011 0.000 0.892 161 N CB -0.252 38.229 38.487 -0.009 0.000 0.969 161 N HN 0.280 nan 8.380 nan 0.000 0.454 162 N N 1.066 119.760 118.700 -0.011 0.000 2.747 162 N HA -0.172 4.568 4.740 0.001 0.000 0.249 162 N C -0.753 174.754 175.510 -0.004 0.000 1.107 162 N CA 0.657 53.703 53.050 -0.007 0.000 0.707 162 N CB -1.485 36.999 38.487 -0.004 0.000 1.054 162 N HN 0.539 nan 8.380 nan 0.000 0.555 163 Q N 0.496 120.293 119.800 -0.005 0.000 2.306 163 Q HA 0.305 4.645 4.340 0.001 0.000 0.241 163 Q C -0.202 175.801 176.000 0.005 0.000 0.948 163 Q CA -0.362 55.442 55.803 0.002 0.000 0.886 163 Q CB 0.933 29.673 28.738 0.003 0.000 1.227 163 Q HN 0.136 nan 8.270 nan 0.000 0.457 164 D N 0.566 120.973 120.400 0.011 0.000 2.163 164 D HA 0.381 5.022 4.640 0.001 0.000 0.248 164 D C -0.705 175.610 176.300 0.025 0.000 1.035 164 D CA -0.643 53.366 54.000 0.016 0.000 0.872 164 D CB 1.118 41.928 40.800 0.016 0.000 1.183 164 D HN 0.572 nan 8.370 nan 0.000 0.445 165 A N 1.757 124.597 122.820 0.033 0.000 2.492 165 A HA 0.196 4.516 4.320 0.001 0.000 0.254 165 A C 1.520 179.132 177.584 0.047 0.000 1.091 165 A CA -0.573 51.494 52.037 0.050 0.000 0.768 165 A CB 0.238 19.276 19.000 0.064 0.000 1.028 165 A HN 0.478 nan 8.150 nan 0.000 0.498 166 V N 2.541 122.484 119.914 0.050 0.000 2.277 166 V HA -0.200 3.920 4.120 0.001 0.000 0.253 166 V C 1.391 177.508 176.094 0.038 0.000 1.067 166 V CA 2.490 64.814 62.300 0.040 0.000 1.047 166 V CB -1.159 30.689 31.823 0.041 0.000 0.649 166 V HN 1.245 nan 8.190 nan 0.000 0.447 167 S N -2.936 112.793 115.700 0.048 0.000 2.615 167 S HA 0.284 4.754 4.470 0.001 0.000 0.269 167 S C 0.190 174.834 174.600 0.072 0.000 1.161 167 S CA -0.075 58.154 58.200 0.049 0.000 0.817 167 S CB 1.588 64.811 63.200 0.039 0.000 1.131 167 S HN 0.132 nan 8.310 nan 0.000 0.467 168 D N 0.941 121.383 120.400 0.071 0.000 2.144 168 D HA -0.077 4.563 4.640 0.001 0.000 0.199 168 D C 1.510 177.899 176.300 0.148 0.000 0.984 168 D CA 2.182 56.237 54.000 0.093 0.000 0.834 168 D CB -0.325 40.514 40.800 0.065 0.000 0.955 168 D HN 0.646 nan 8.370 nan 0.000 0.465 169 T N -0.914 113.725 114.554 0.142 0.000 2.894 169 T HA -0.062 4.289 4.350 0.001 0.000 0.258 169 T C 1.067 175.950 174.700 0.304 0.000 1.043 169 T CA 0.657 62.903 62.100 0.243 0.000 1.141 169 T CB -0.429 68.531 68.868 0.153 0.000 0.873 169 T HN 0.129 nan 8.240 nan 0.000 0.449 170 T N 4.464 119.087 114.554 0.116 0.000 2.718 170 T HA 0.006 4.357 4.350 0.001 0.000 0.265 170 T C -2.682 171.924 174.700 -0.156 0.000 1.014 170 T CA -1.048 61.044 62.100 -0.014 0.000 1.172 170 T CB 0.041 68.911 68.868 0.003 0.000 1.007 170 T HN 0.010 nan 8.240 nan 0.000 0.500 171 P HA 0.137 nan 4.420 nan 0.000 0.271 171 P C 0.423 177.618 177.300 -0.175 0.000 1.216 171 P CA -0.369 62.254 63.100 -0.794 0.000 0.771 171 P CB 0.166 31.349 31.700 -0.861 0.000 0.864 172 F N 0.603 120.482 119.950 -0.117 0.000 2.802 172 F HA 0.307 4.835 4.527 0.000 0.000 0.300 172 F C 0.453 176.241 175.800 -0.021 0.000 1.168 172 F CA -0.238 57.751 58.000 -0.018 0.000 1.433 172 F CB -0.143 38.847 39.000 -0.016 0.000 1.115 172 F HN 0.221 nan 8.300 nan 0.000 0.582 173 S N -0.098 115.434 115.700 -0.279 0.000 2.578 173 S HA 0.603 5.073 4.470 0.001 0.000 0.285 173 S C -1.320 173.123 174.600 -0.263 0.000 1.126 173 S CA -0.979 57.043 58.200 -0.297 0.000 0.878 173 S CB 0.187 63.330 63.200 -0.094 0.000 1.091 173 S HN 0.381 nan 8.310 nan 0.000 0.450 174 F N 1.193 120.826 119.950 -0.529 0.000 2.686 174 F HA 0.667 5.194 4.527 -0.000 0.000 0.311 174 F C 0.988 176.017 175.800 -1.285 0.000 1.128 174 F CA -0.477 56.934 58.000 -0.981 0.000 0.946 174 F CB 0.973 39.587 39.000 -0.642 0.000 1.336 174 F HN 0.468 nan 8.300 nan 0.000 0.457 175 S N -0.153 114.649 115.700 -1.498 0.000 2.427 175 S HA 0.086 4.556 4.470 0.001 0.000 0.224 175 S C 0.876 175.185 174.600 -0.485 0.000 1.047 175 S CA 0.593 58.134 58.200 -1.098 0.000 0.953 175 S CB -0.810 61.596 63.200 -1.323 0.000 0.824 175 S HN 0.916 nan 8.310 nan 0.000 0.502 176 S N 1.479 116.974 115.700 -0.343 0.000 2.612 176 S HA 0.491 4.961 4.470 0.001 0.000 0.253 176 S C 1.081 175.617 174.600 -0.107 0.000 1.346 176 S CA 0.105 58.201 58.200 -0.172 0.000 0.976 176 S CB 0.200 63.318 63.200 -0.136 0.000 0.949 176 S HN 0.730 nan 8.310 nan 0.000 0.584 177 K N -0.786 119.528 120.400 -0.143 0.000 2.444 177 K HA 0.200 4.520 4.320 0.001 0.000 0.193 177 K C 0.448 176.706 176.600 -0.571 0.000 1.024 177 K CA 0.551 56.664 56.287 -0.290 0.000 1.077 177 K CB -0.808 31.522 32.500 -0.284 0.000 0.833 177 K HN 0.784 nan 8.250 nan 0.000 0.517 178 H N -2.870 116.208 119.070 0.015 0.000 2.915 178 H HA 0.479 5.035 4.556 0.000 0.000 0.263 178 H C -1.872 173.325 175.328 -0.219 0.000 1.373 178 H CA -0.730 55.266 56.048 -0.086 0.000 1.354 178 H CB 0.959 30.672 29.762 -0.081 0.000 1.866 178 H HN 0.276 nan 8.280 nan 0.000 0.479 179 A N 1.817 124.466 122.820 -0.286 0.000 2.684 179 A HA 0.414 4.734 4.320 0.001 0.000 0.289 179 A C 0.140 177.568 177.584 -0.260 0.000 1.139 179 A CA -0.237 51.614 52.037 -0.311 0.000 0.793 179 A CB 0.253 18.961 19.000 -0.486 0.000 1.334 179 A HN 0.687 nan 8.150 nan 0.000 0.408 180 T N 0.041 114.510 114.554 -0.141 0.000 2.908 180 T HA 0.354 4.705 4.350 0.001 0.000 0.301 180 T C 0.089 174.748 174.700 -0.068 0.000 1.019 180 T CA 0.289 62.329 62.100 -0.099 0.000 1.152 180 T CB 0.304 69.136 68.868 -0.060 0.000 0.966 180 T HN 1.152 nan 8.240 nan 0.000 0.540 181 I N 2.872 123.419 120.570 -0.038 0.000 2.371 181 I HA 0.377 4.548 4.170 0.001 0.000 0.282 181 I C 0.025 176.146 176.117 0.006 0.000 1.031 181 I CA -0.571 60.738 61.300 0.015 0.000 1.180 181 I CB 0.627 38.670 38.000 0.072 0.000 1.336 181 I HN 0.630 nan 8.210 nan 0.000 0.467 182 E N 5.389 125.599 120.200 0.017 0.000 2.605 182 E HA 0.227 4.578 4.350 0.001 0.000 0.255 182 E C 1.356 177.961 176.600 0.007 0.000 1.369 182 E CA 0.384 56.796 56.400 0.021 0.000 1.017 182 E CB 0.217 29.948 29.700 0.053 0.000 1.086 182 E HN 0.575 nan 8.360 nan 0.000 0.605 183 K N 1.375 121.780 120.400 0.010 0.000 1.969 183 K HA -0.227 4.093 4.320 0.001 0.000 0.216 183 K C 1.447 178.036 176.600 -0.019 0.000 1.048 183 K CA 2.395 58.679 56.287 -0.004 0.000 0.948 183 K CB -1.694 30.808 32.500 0.003 0.000 0.726 183 K HN 0.651 nan 8.250 nan 0.000 0.442 184 N N 1.453 120.154 118.700 0.000 0.000 2.192 184 N HA -0.205 4.536 4.740 0.001 0.000 0.188 184 N C 1.622 177.083 175.510 -0.083 0.000 1.013 184 N CA 2.170 55.211 53.050 -0.015 0.000 0.863 184 N CB -0.530 37.979 38.487 0.036 0.000 0.990 184 N HN 0.782 nan 8.380 nan 0.000 0.430 185 E N 0.489 120.629 120.200 -0.101 0.000 2.085 185 E HA -0.115 4.235 4.350 0.001 0.000 0.194 185 E C 2.041 178.429 176.600 -0.353 0.000 0.994 185 E CA 1.318 57.549 56.400 -0.281 0.000 0.801 185 E CB -0.272 29.315 29.700 -0.188 0.000 0.743 185 E HN 0.440 nan 8.360 nan 0.000 0.453 186 I N 1.546 121.993 120.570 -0.206 0.000 2.091 186 I HA -0.394 3.776 4.170 0.001 0.000 0.240 186 I C 2.772 178.769 176.117 -0.201 0.000 1.046 186 I CA 1.735 62.928 61.300 -0.177 0.000 1.306 186 I CB -0.833 37.112 38.000 -0.091 0.000 1.018 186 I HN 0.173 nan 8.210 nan 0.000 0.404 187 S N 1.432 117.034 115.700 -0.163 0.000 2.365 187 S HA -0.205 4.266 4.470 0.001 0.000 0.225 187 S C 2.004 176.480 174.600 -0.207 0.000 1.039 187 S CA 1.452 59.567 58.200 -0.142 0.000 1.033 187 S CB -1.081 62.059 63.200 -0.099 0.000 0.887 187 S HN 0.442 nan 8.310 nan 0.000 0.447 188 I N 1.216 121.600 120.570 -0.310 0.000 2.163 188 I HA -0.169 4.002 4.170 0.001 0.000 0.243 188 I C 2.622 178.427 176.117 -0.521 0.000 1.085 188 I CA 1.454 62.495 61.300 -0.432 0.000 1.347 188 I CB -0.530 37.078 38.000 -0.653 0.000 1.044 188 I HN 0.295 nan 8.210 nan 0.000 0.408 189 L N 0.543 121.371 121.223 -0.658 0.000 2.017 189 L HA -0.223 4.118 4.340 0.001 0.000 0.208 189 L C 2.522 179.251 176.870 -0.236 0.000 1.073 189 L CA 1.884 56.401 54.840 -0.539 0.000 0.745 189 L CB -0.739 40.990 42.059 -0.550 0.000 0.894 189 L HN 0.183 nan 8.230 nan 0.000 0.432 190 Q N -0.251 119.442 119.800 -0.178 0.000 2.167 190 Q HA -0.151 4.189 4.340 0.001 0.000 0.202 190 Q C 2.140 178.113 176.000 -0.044 0.000 0.970 190 Q CA 1.270 57.026 55.803 -0.078 0.000 0.855 190 Q CB -0.650 28.051 28.738 -0.062 0.000 0.911 190 Q HN 0.658 nan 8.270 nan 0.000 0.438 191 N N 0.233 118.889 118.700 -0.073 0.000 2.135 191 N HA -0.116 4.624 4.740 0.001 0.000 0.186 191 N C 1.754 177.288 175.510 0.039 0.000 1.027 191 N CA 0.594 53.630 53.050 -0.023 0.000 0.849 191 N CB -0.014 38.435 38.487 -0.064 0.000 1.002 191 N HN 0.125 nan 8.380 nan 0.000 0.425 192 L N 2.218 123.437 121.223 -0.007 0.000 2.127 192 L HA -0.098 4.242 4.340 0.001 0.000 0.211 192 L C 2.202 179.188 176.870 0.194 0.000 1.089 192 L CA 1.397 56.294 54.840 0.095 0.000 0.757 192 L CB -0.255 41.816 42.059 0.021 0.000 0.899 192 L HN 0.058 nan 8.230 nan 0.000 0.434 193 R N -0.884 119.681 120.500 0.108 0.000 2.093 193 R HA -0.128 4.212 4.340 0.001 0.000 0.224 193 R C 2.285 178.652 176.300 0.113 0.000 1.101 193 R CA 1.182 57.348 56.100 0.110 0.000 0.979 193 R CB -0.240 30.101 30.300 0.068 0.000 0.877 193 R HN 0.325 nan 8.270 nan 0.000 0.441 194 K N 0.129 120.594 120.400 0.108 0.000 2.026 194 K HA -0.214 4.107 4.320 0.001 0.000 0.208 194 K C 1.867 178.544 176.600 0.128 0.000 1.048 194 K CA 1.545 57.890 56.287 0.096 0.000 0.929 194 K CB -0.192 32.358 32.500 0.083 0.000 0.713 194 K HN 0.157 nan 8.250 nan 0.000 0.439 195 W N 1.228 122.541 121.300 0.020 0.000 2.355 195 W HA -0.195 4.466 4.660 0.000 0.000 0.309 195 W C 1.993 178.573 176.519 0.101 0.000 1.206 195 W CA 2.401 59.759 57.345 0.020 0.000 1.284 195 W CB -0.632 28.807 29.460 -0.035 0.000 1.145 195 W HN 0.207 nan 8.180 nan 0.000 0.502 196 A N 1.008 123.935 122.820 0.179 0.000 1.896 196 A HA -0.353 3.967 4.320 0.001 0.000 0.220 196 A C 1.952 179.570 177.584 0.057 0.000 1.206 196 A CA 2.378 54.487 52.037 0.119 0.000 0.647 196 A CB -1.312 17.807 19.000 0.198 0.000 0.828 196 A HN 0.519 nan 8.150 nan 0.000 0.455 197 N N -0.695 118.023 118.700 0.029 0.000 2.244 197 N HA -0.147 4.593 4.740 0.001 0.000 0.183 197 N C 1.960 177.471 175.510 0.002 0.000 1.016 197 N CA 1.489 54.560 53.050 0.035 0.000 0.866 197 N CB -0.340 38.160 38.487 0.022 0.000 0.980 197 N HN 0.699 nan 8.380 nan 0.000 0.430 198 Q N -0.200 119.548 119.800 -0.086 0.000 2.020 198 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 198 Q C 1.820 177.746 176.000 -0.125 0.000 0.982 198 Q CA 1.365 57.103 55.803 -0.108 0.000 0.838 198 Q CB -0.259 28.394 28.738 -0.143 0.000 0.899 198 Q HN 0.355 nan 8.270 nan 0.000 0.423 199 Y N 0.273 120.230 120.300 -0.571 0.000 2.053 199 Y HA -0.270 4.280 4.550 0.001 0.000 0.277 199 Y C 1.705 177.494 175.900 -0.186 0.000 1.159 199 Y CA 1.572 59.330 58.100 -0.569 0.000 1.125 199 Y CB -0.580 37.139 38.460 -1.235 0.000 0.969 199 Y HN 0.082 nan 8.280 nan 0.000 0.492 200 F N -0.294 119.524 119.950 -0.219 0.000 2.494 200 F HA -0.164 4.364 4.527 0.001 0.000 0.298 200 F C 2.373 178.101 175.800 -0.119 0.000 1.106 200 F CA 1.523 59.420 58.000 -0.171 0.000 1.452 200 F CB -0.321 38.653 39.000 -0.042 0.000 1.085 200 F HN 0.002 nan 8.300 nan 0.000 0.569 201 S N -1.652 114.071 115.700 0.040 0.000 2.492 201 S HA -0.041 4.430 4.470 0.001 0.000 0.218 201 S C 2.000 176.577 174.600 -0.038 0.000 1.016 201 S CA 0.772 58.977 58.200 0.008 0.000 0.916 201 S CB -0.021 63.186 63.200 0.011 0.000 0.791 201 S HN 0.407 nan 8.310 nan 0.000 0.513 202 S N -0.569 115.104 115.700 -0.045 0.000 2.527 202 S HA 0.305 4.775 4.470 0.001 0.000 0.227 202 S C 0.088 174.563 174.600 -0.210 0.000 1.059 202 S CA -0.305 57.836 58.200 -0.097 0.000 0.919 202 S CB -0.260 62.911 63.200 -0.048 0.000 0.805 202 S HN 0.336 nan 8.310 nan 0.000 0.500 203 Y N 2.060 122.174 120.300 -0.310 0.000 2.453 203 Y HA 0.551 5.102 4.550 0.001 0.000 0.326 203 Y C 1.471 177.119 175.900 -0.421 0.000 1.186 203 Y CA -0.746 57.120 58.100 -0.391 0.000 1.200 203 Y CB 1.508 39.556 38.460 -0.686 0.000 1.247 203 Y HN 0.034 nan 8.280 nan 0.000 0.482 204 S N -0.188 115.427 115.700 -0.141 0.000 2.562 204 S HA -0.043 4.427 4.470 0.001 0.000 0.221 204 S C 1.590 176.059 174.600 -0.219 0.000 0.975 204 S CA 0.608 58.710 58.200 -0.164 0.000 0.918 204 S CB -0.254 62.903 63.200 -0.072 0.000 0.772 204 S HN 0.694 nan 8.310 nan 0.000 0.531 205 V N 0.646 120.361 119.914 -0.332 0.000 0.579 205 V HA -0.308 3.812 4.120 0.001 0.000 0.092 205 V C 0.614 176.682 176.094 -0.043 0.000 1.890 205 V CA 1.699 63.770 62.300 -0.382 0.000 3.424 205 V CB -1.228 30.088 31.823 -0.845 0.000 0.714 205 V HN 0.522 nan 8.190 nan 0.000 0.740 206 I N 2.325 122.920 120.570 0.042 0.000 2.389 206 I HA 0.193 4.364 4.170 0.001 0.000 0.295 206 I C 0.928 177.169 176.117 0.206 0.000 1.117 206 I CA 0.865 62.260 61.300 0.158 0.000 1.317 206 I CB 0.231 38.347 38.000 0.193 0.000 1.431 206 I HN 0.503 nan 8.210 nan 0.000 0.521 207 S N 4.261 120.095 115.700 0.223 0.000 2.546 207 S HA -0.008 4.463 4.470 0.001 0.000 0.290 207 S C 1.551 176.307 174.600 0.260 0.000 1.290 207 S CA -0.267 58.062 58.200 0.214 0.000 1.069 207 S CB 0.517 63.837 63.200 0.200 0.000 0.846 207 S HN 0.669 nan 8.310 nan 0.000 0.495 208 S N 2.741 118.539 115.700 0.164 0.000 2.461 208 S HA -0.165 4.306 4.470 0.001 0.000 0.249 208 S C 1.121 175.545 174.600 -0.292 0.000 1.012 208 S CA 1.440 59.624 58.200 -0.027 0.000 0.982 208 S CB -0.378 62.805 63.200 -0.029 0.000 0.764 208 S HN 0.930 nan 8.310 nan 0.000 0.506 209 D N -0.328 120.023 120.400 -0.082 0.000 2.501 209 D HA 0.126 4.767 4.640 0.001 0.000 0.226 209 D C 0.699 177.019 176.300 0.033 0.000 1.198 209 D CA -0.108 53.844 54.000 -0.080 0.000 0.830 209 D CB -0.222 40.570 40.800 -0.014 0.000 1.014 209 D HN 0.372 nan 8.370 nan 0.000 0.496 210 M N -0.199 119.491 119.600 0.150 0.000 2.333 210 M HA 0.193 4.674 4.480 0.001 0.000 0.257 210 M C -0.478 176.025 176.300 0.339 0.000 1.078 210 M CA -0.213 55.239 55.300 0.253 0.000 1.005 210 M CB 0.166 32.934 32.600 0.279 0.000 1.444 210 M HN 0.047 nan 8.290 nan 0.000 0.496 211 Y N -2.796 117.557 120.300 0.087 0.000 2.705 211 Y HA 0.727 5.278 4.550 0.001 0.000 0.332 211 Y C -0.714 175.229 175.900 0.071 0.000 1.157 211 Y CA -1.339 56.819 58.100 0.096 0.000 1.091 211 Y CB 0.913 39.425 38.460 0.088 0.000 1.301 211 Y HN -0.300 nan 8.280 nan 0.000 0.488 212 T N 1.937 116.603 114.554 0.187 0.000 2.815 212 T HA 0.658 5.009 4.350 0.001 0.000 0.289 212 T C -0.114 174.572 174.700 -0.023 0.000 1.000 212 T CA -0.524 61.559 62.100 -0.028 0.000 0.958 212 T CB 0.983 69.784 68.868 -0.111 0.000 0.944 212 T HN 0.962 nan 8.240 nan 0.000 0.442 213 A N 3.135 125.904 122.820 -0.085 0.000 2.586 213 A HA 0.182 4.503 4.320 0.001 0.000 0.231 213 A C 1.561 179.073 177.584 -0.119 0.000 1.055 213 A CA -0.042 51.971 52.037 -0.040 0.000 0.756 213 A CB -0.141 18.822 19.000 -0.062 0.000 0.988 213 A HN 1.009 nan 8.150 nan 0.000 0.509 214 L N 1.149 122.296 121.223 -0.126 0.000 2.265 214 L HA -0.179 4.161 4.340 0.001 0.000 0.215 214 L C 2.122 178.921 176.870 -0.117 0.000 1.117 214 L CA 1.400 56.068 54.840 -0.287 0.000 0.782 214 L CB -0.622 41.202 42.059 -0.391 0.000 0.914 214 L HN 0.989 nan 8.230 nan 0.000 0.441 215 N N 0.127 118.802 118.700 -0.041 0.000 2.571 215 N HA -0.161 4.579 4.740 0.001 0.000 0.189 215 N C 1.214 176.676 175.510 -0.080 0.000 1.154 215 N CA 0.938 53.983 53.050 -0.007 0.000 0.907 215 N CB -0.019 38.468 38.487 -0.001 0.000 0.977 215 N HN 0.325 nan 8.380 nan 0.000 0.449 216 K N -0.909 119.395 120.400 -0.160 0.000 2.435 216 K HA 0.374 4.695 4.320 0.001 0.000 0.199 216 K C 1.833 178.226 176.600 -0.345 0.000 1.153 216 K CA 0.357 56.517 56.287 -0.210 0.000 0.974 216 K CB 0.357 32.740 32.500 -0.196 0.000 0.997 216 K HN 0.112 nan 8.250 nan 0.000 0.547 217 A N 2.150 124.678 122.820 -0.487 0.000 1.909 217 A HA -0.369 3.952 4.320 0.001 0.000 0.221 217 A C 2.150 179.401 177.584 -0.554 0.000 1.223 217 A CA 2.083 53.589 52.037 -0.884 0.000 0.658 217 A CB -0.743 17.841 19.000 -0.693 0.000 0.831 217 A HN 0.402 nan 8.150 nan 0.000 0.462 218 Q N -0.804 118.710 119.800 -0.477 0.000 1.900 218 Q HA -0.200 4.141 4.340 0.001 0.000 0.219 218 Q C 1.886 177.704 176.000 -0.304 0.000 1.012 218 Q CA 1.922 57.295 55.803 -0.716 0.000 0.876 218 Q CB -0.454 27.792 28.738 -0.821 0.000 0.952 218 Q HN 0.663 nan 8.270 nan 0.000 0.419 219 A N 1.210 123.893 122.820 -0.229 0.000 2.114 219 A HA -0.111 4.210 4.320 0.001 0.000 0.201 219 A C -0.044 177.489 177.584 -0.085 0.000 1.386 219 A CA 0.533 52.498 52.037 -0.121 0.000 1.090 219 A CB -0.347 18.589 19.000 -0.107 0.000 0.736 219 A HN 0.323 nan 8.150 nan 0.000 0.535 220 Q N -0.517 119.236 119.800 -0.078 0.000 2.241 220 Q HA 0.228 4.569 4.340 0.001 0.000 0.254 220 Q C 0.868 176.922 176.000 0.091 0.000 0.917 220 Q CA -0.340 55.461 55.803 -0.003 0.000 0.919 220 Q CB 1.711 30.443 28.738 -0.010 0.000 1.237 220 Q HN 0.414 nan 8.270 nan 0.000 0.434 221 K N 1.954 122.407 120.400 0.088 0.000 2.002 221 K HA -0.092 4.229 4.320 0.001 0.000 0.209 221 K C 0.909 177.591 176.600 0.136 0.000 1.048 221 K CA 1.924 58.269 56.287 0.096 0.000 0.930 221 K CB -0.267 32.277 32.500 0.074 0.000 0.714 221 K HN 0.683 nan 8.250 nan 0.000 0.438 222 G N -0.979 107.921 108.800 0.166 0.000 3.359 222 G HA2 0.195 4.156 3.960 0.001 0.000 0.187 222 G HA3 0.195 4.156 3.960 0.001 0.000 0.187 222 G C -1.029 174.019 174.900 0.247 0.000 1.294 222 G CA -0.451 44.758 45.100 0.181 0.000 0.769 222 G HN 0.161 nan 8.290 nan 0.000 0.733 223 D N 0.564 121.067 120.400 0.172 0.000 2.368 223 D HA 0.514 5.154 4.640 0.001 0.000 0.240 223 D C -0.455 175.985 176.300 0.234 0.000 1.169 223 D CA 0.727 54.793 54.000 0.110 0.000 0.906 223 D CB 0.918 41.764 40.800 0.078 0.000 1.187 223 D HN 0.299 nan 8.370 nan 0.000 0.435 224 F N -1.699 118.302 119.950 0.085 0.000 2.725 224 F HA 0.344 4.871 4.527 0.001 0.000 0.309 224 F C -1.327 174.519 175.800 0.077 0.000 1.132 224 F CA -1.152 56.891 58.000 0.071 0.000 0.957 224 F CB 0.964 39.997 39.000 0.055 0.000 1.286 224 F HN -0.033 nan 8.300 nan 0.000 0.440 225 D N 1.528 122.110 120.400 0.302 0.000 2.332 225 D HA 0.735 5.376 4.640 0.001 0.000 0.252 225 D C -0.551 175.943 176.300 0.325 0.000 1.050 225 D CA -0.322 53.801 54.000 0.206 0.000 0.970 225 D CB 2.552 43.463 40.800 0.185 0.000 1.141 225 D HN 0.466 nan 8.370 nan 0.000 0.485 226 V N -0.014 120.013 119.914 0.189 0.000 3.160 226 V HA 0.578 4.698 4.120 0.001 0.000 0.310 226 V C -0.587 175.507 176.094 -0.000 0.000 1.181 226 V CA -0.809 61.589 62.300 0.162 0.000 1.047 226 V CB 2.723 34.603 31.823 0.095 0.000 1.068 226 V HN 0.308 nan 8.190 nan 0.000 0.441 227 V N 1.065 120.928 119.914 -0.086 0.000 2.624 227 V HA 0.859 4.979 4.120 0.001 0.000 0.294 227 V C -0.233 175.796 176.094 -0.107 0.000 1.077 227 V CA 0.287 62.461 62.300 -0.210 0.000 0.905 227 V CB 1.319 32.720 31.823 -0.703 0.000 1.025 227 V HN 1.263 nan 8.190 nan 0.000 0.440 228 A N 4.653 127.442 122.820 -0.053 0.000 2.567 228 A HA 0.912 5.233 4.320 0.001 0.000 0.289 228 A C -1.215 176.353 177.584 -0.025 0.000 1.177 228 A CA -0.826 51.190 52.037 -0.036 0.000 0.694 228 A CB 2.062 21.045 19.000 -0.028 0.000 1.292 228 A HN 0.619 nan 8.150 nan 0.000 0.425 229 K N 0.690 121.075 120.400 -0.025 0.000 2.182 229 K HA 0.642 4.963 4.320 0.001 0.000 0.262 229 K C -1.284 175.300 176.600 -0.027 0.000 0.957 229 K CA -0.481 55.793 56.287 -0.022 0.000 0.842 229 K CB 0.840 33.327 32.500 -0.022 0.000 1.099 229 K HN 0.572 nan 8.250 nan 0.000 0.438 230 I N 6.522 127.076 120.570 -0.028 0.000 2.436 230 I HA -0.009 4.162 4.170 0.001 0.000 0.289 230 I C 0.912 177.014 176.117 -0.026 0.000 1.083 230 I CA -0.027 61.254 61.300 -0.033 0.000 1.372 230 I CB 0.667 38.646 38.000 -0.036 0.000 1.408 230 I HN 0.640 nan 8.210 nan 0.000 0.516 231 L N 5.616 126.819 121.223 -0.034 0.000 2.529 231 L HA 0.197 4.538 4.340 0.001 0.000 0.223 231 L C 0.633 177.496 176.870 -0.012 0.000 1.113 231 L CA 0.415 55.240 54.840 -0.025 0.000 0.861 231 L CB -0.098 41.939 42.059 -0.036 0.000 1.012 231 L HN 0.645 nan 8.230 nan 0.000 0.461 232 Q N 0.197 119.995 119.800 -0.002 0.000 2.507 232 Q HA 0.240 4.580 4.340 0.001 0.000 0.248 232 Q C -1.892 174.146 176.000 0.064 0.000 0.941 232 Q CA -0.224 55.596 55.803 0.029 0.000 1.003 232 Q CB 2.575 31.335 28.738 0.037 0.000 1.517 232 Q HN -0.155 nan 8.270 nan 0.000 0.443 233 V N 4.251 124.207 119.914 0.070 0.000 2.277 233 V HA 0.251 4.372 4.120 0.001 0.000 0.269 233 V C -0.687 175.496 176.094 0.147 0.000 1.036 233 V CA -0.486 61.867 62.300 0.087 0.000 0.821 233 V CB 0.674 32.524 31.823 0.046 0.000 1.052 233 V HN 0.609 nan 8.190 nan 0.000 0.462 234 H N 3.569 122.669 119.070 0.050 0.000 2.581 234 H HA 0.398 4.955 4.556 0.001 0.000 0.308 234 H C -0.062 175.293 175.328 0.044 0.000 1.040 234 H CA -0.611 55.467 56.048 0.050 0.000 1.231 234 H CB 0.968 30.775 29.762 0.074 0.000 1.396 234 H HN 0.693 nan 8.280 nan 0.000 0.467 235 E N 4.948 125.167 120.200 0.032 0.000 2.290 235 E HA 0.097 4.448 4.350 0.001 0.000 0.277 235 E C 0.223 176.703 176.600 -0.199 0.000 1.035 235 E CA -0.169 56.190 56.400 -0.069 0.000 0.873 235 E CB 0.707 30.404 29.700 -0.006 0.000 1.029 235 E HN 0.812 nan 8.360 nan 0.000 0.419 236 L N 3.637 124.758 121.223 -0.169 0.000 2.316 236 L HA 0.171 4.511 4.340 0.001 0.000 0.207 236 L C 0.741 177.576 176.870 -0.058 0.000 1.070 236 L CA 0.160 54.909 54.840 -0.152 0.000 0.820 236 L CB -0.118 41.868 42.059 -0.122 0.000 0.992 236 L HN 0.626 nan 8.230 nan 0.000 0.466 237 D N -2.574 117.814 120.400 -0.021 0.000 3.376 237 D HA 0.013 4.654 4.640 0.001 0.000 0.344 237 D C 0.188 176.465 176.300 -0.038 0.000 1.428 237 D CA -0.414 53.594 54.000 0.013 0.000 0.949 237 D CB 0.347 41.205 40.800 0.098 0.000 1.451 237 D HN -0.298 nan 8.370 nan 0.000 0.578 238 E N -0.998 119.134 120.200 -0.112 0.000 2.511 238 E HA 0.038 4.388 4.350 0.001 0.000 0.196 238 E C 0.294 176.449 176.600 -0.742 0.000 1.066 238 E CA 0.788 56.889 56.400 -0.498 0.000 0.871 238 E CB -0.104 29.101 29.700 -0.825 0.000 0.863 238 E HN 0.463 nan 8.360 nan 0.000 0.520 239 Y N -1.366 118.916 120.300 -0.030 0.000 2.437 239 Y HA 0.265 4.816 4.550 0.001 0.000 0.266 239 Y C 0.604 176.484 175.900 -0.033 0.000 1.077 239 Y CA -0.257 57.822 58.100 -0.035 0.000 1.235 239 Y CB 0.723 39.157 38.460 -0.043 0.000 1.303 239 Y HN -0.248 nan 8.280 nan 0.000 0.536 240 T N 1.110 115.737 114.554 0.122 0.000 2.893 240 T HA 0.426 4.776 4.350 0.001 0.000 0.291 240 T C -0.800 173.915 174.700 0.025 0.000 1.028 240 T CA -0.814 61.327 62.100 0.067 0.000 0.995 240 T CB 1.854 70.757 68.868 0.057 0.000 1.051 240 T HN 0.045 nan 8.240 nan 0.000 0.470 241 N N 0.979 119.701 118.700 0.036 0.000 2.272 241 N HA 0.400 5.141 4.740 0.001 0.000 0.305 241 N C -1.075 174.462 175.510 0.044 0.000 1.103 241 N CA -0.787 52.279 53.050 0.026 0.000 0.791 241 N CB 2.141 40.657 38.487 0.049 0.000 1.356 241 N HN 0.604 nan 8.380 nan 0.000 0.486 242 E N 2.688 122.915 120.200 0.047 0.000 2.092 242 E HA 0.219 4.569 4.350 0.001 0.000 0.271 242 E C -1.252 175.456 176.600 0.180 0.000 0.919 242 E CA -0.716 55.754 56.400 0.117 0.000 0.760 242 E CB 0.611 30.382 29.700 0.118 0.000 1.106 242 E HN 0.276 nan 8.360 nan 0.000 0.408 243 L N 4.389 125.699 121.223 0.146 0.000 2.326 243 L HA 0.309 4.649 4.340 0.001 0.000 0.278 243 L C 0.185 177.090 176.870 0.057 0.000 1.092 243 L CA 0.148 55.043 54.840 0.091 0.000 0.810 243 L CB 1.053 43.131 42.059 0.032 0.000 1.153 243 L HN 0.479 nan 8.230 nan 0.000 0.439 244 K N 4.235 124.614 120.400 -0.034 0.000 2.263 244 K HA 0.593 4.914 4.320 0.001 0.000 0.272 244 K C -1.266 175.214 176.600 -0.201 0.000 1.033 244 K CA -0.416 55.689 56.287 -0.303 0.000 0.884 244 K CB 0.540 32.917 32.500 -0.205 0.000 1.107 244 K HN 0.511 nan 8.250 nan 0.000 0.460 245 L N 3.441 124.540 121.223 -0.207 0.000 2.330 245 L HA 0.574 4.915 4.340 0.001 0.000 0.271 245 L C -0.523 176.329 176.870 -0.029 0.000 1.013 245 L CA -0.937 53.859 54.840 -0.073 0.000 0.816 245 L CB 1.774 43.826 42.059 -0.012 0.000 1.287 245 L HN 0.559 nan 8.230 nan 0.000 0.435 246 K N 1.708 122.103 120.400 -0.007 0.000 2.619 246 K HA 0.237 4.557 4.320 0.001 0.000 0.251 246 K C -1.653 174.955 176.600 0.012 0.000 0.987 246 K CA -0.573 55.727 56.287 0.021 0.000 0.844 246 K CB 1.493 33.998 32.500 0.008 0.000 1.237 246 K HN 0.709 nan 8.250 nan 0.000 0.447 247 D N 2.872 123.286 120.400 0.023 0.000 2.564 247 D HA 0.282 4.923 4.640 0.001 0.000 0.273 247 D C 0.958 177.276 176.300 0.030 0.000 1.192 247 D CA -0.190 53.820 54.000 0.018 0.000 1.080 247 D CB 0.737 41.550 40.800 0.021 0.000 1.160 247 D HN 0.402 nan 8.370 nan 0.000 0.607 248 A N 0.123 122.969 122.820 0.043 0.000 1.908 248 A HA -0.188 4.133 4.320 0.001 0.000 0.218 248 A C 2.129 179.732 177.584 0.033 0.000 1.181 248 A CA 2.990 55.050 52.037 0.039 0.000 0.627 248 A CB -1.344 17.692 19.000 0.060 0.000 0.818 248 A HN 0.696 nan 8.150 nan 0.000 0.445 249 S N -1.554 114.167 115.700 0.036 0.000 2.493 249 S HA 0.217 4.688 4.470 0.001 0.000 0.243 249 S C 1.595 176.218 174.600 0.038 0.000 0.991 249 S CA 1.431 59.648 58.200 0.029 0.000 0.957 249 S CB -0.695 62.518 63.200 0.022 0.000 0.756 249 S HN 2.078 nan 8.310 nan 0.000 0.521 250 G N -0.304 108.523 108.800 0.045 0.000 2.175 250 G HA2 -0.210 3.751 3.960 0.001 0.000 0.244 250 G HA3 -0.210 3.751 3.960 0.001 0.000 0.244 250 G C -0.084 174.863 174.900 0.078 0.000 0.982 250 G CA 0.077 45.206 45.100 0.049 0.000 0.641 250 G HN 0.547 nan 8.290 nan 0.000 0.527 251 Q N 0.202 120.074 119.800 0.120 0.000 2.327 251 Q HA 0.532 4.873 4.340 0.001 0.000 0.254 251 Q C 0.221 176.379 176.000 0.264 0.000 0.952 251 Q CA -0.135 55.799 55.803 0.218 0.000 0.884 251 Q CB 2.038 31.002 28.738 0.377 0.000 1.224 251 Q HN 0.293 nan 8.270 nan 0.000 0.422 252 V N 3.994 124.046 119.914 0.231 0.000 2.398 252 V HA 0.470 4.591 4.120 0.001 0.000 0.286 252 V C -0.532 175.677 176.094 0.192 0.000 1.026 252 V CA -0.365 62.027 62.300 0.154 0.000 0.868 252 V CB 0.614 32.453 31.823 0.025 0.000 0.982 252 V HN 0.533 nan 8.190 nan 0.000 0.443 253 F N 3.157 123.044 119.950 -0.105 0.000 2.631 253 F HA 0.746 5.273 4.527 0.001 0.000 0.328 253 F C -0.553 175.107 175.800 -0.232 0.000 1.067 253 F CA -1.082 56.907 58.000 -0.018 0.000 0.969 253 F CB 2.003 41.053 39.000 0.084 0.000 1.332 253 F HN 0.305 nan 8.300 nan 0.000 0.490 254 Y N -0.499 119.942 120.300 0.235 0.000 2.536 254 Y HA 0.639 5.189 4.550 0.001 0.000 0.347 254 Y C 0.019 176.002 175.900 0.140 0.000 1.000 254 Y CA -0.823 57.363 58.100 0.144 0.000 1.051 254 Y CB 2.493 40.998 38.460 0.075 0.000 1.259 254 Y HN 0.502 nan 8.280 nan 0.000 0.468 255 T N 2.537 117.240 114.554 0.248 0.000 2.889 255 T HA 0.545 4.896 4.350 0.001 0.000 0.315 255 T C -1.856 172.919 174.700 0.125 0.000 1.291 255 T CA -0.698 61.495 62.100 0.156 0.000 1.028 255 T CB 0.725 69.654 68.868 0.103 0.000 1.235 255 T HN 0.515 nan 8.240 nan 0.000 0.491 256 L N 4.055 125.334 121.223 0.092 0.000 2.257 256 L HA 0.553 4.893 4.340 0.001 0.000 0.290 256 L C 0.356 177.285 176.870 0.098 0.000 1.044 256 L CA -0.693 54.193 54.840 0.077 0.000 0.810 256 L CB 1.317 43.403 42.059 0.046 0.000 1.193 256 L HN 0.708 nan 8.230 nan 0.000 0.425 257 S N 3.926 119.700 115.700 0.122 0.000 2.449 257 S HA 0.473 4.943 4.470 0.001 0.000 0.310 257 S C -0.595 174.108 174.600 0.171 0.000 1.096 257 S CA -0.867 57.469 58.200 0.226 0.000 1.095 257 S CB 1.744 65.099 63.200 0.259 0.000 1.007 257 S HN 0.400 nan 8.310 nan 0.000 0.474 258 L N 3.991 125.279 121.223 0.108 0.000 2.477 258 L HA 0.300 4.640 4.340 0.001 0.000 0.272 258 L C 1.377 178.244 176.870 -0.005 0.000 1.157 258 L CA 0.531 55.365 54.840 -0.009 0.000 0.889 258 L CB 0.022 41.990 42.059 -0.151 0.000 1.158 258 L HN 0.886 nan 8.230 nan 0.000 0.473 259 K N 3.519 123.936 120.400 0.028 0.000 2.103 259 K HA -0.161 4.160 4.320 0.001 0.000 0.207 259 K C 1.304 177.911 176.600 0.011 0.000 1.048 259 K CA 1.219 57.524 56.287 0.029 0.000 0.930 259 K CB -0.118 32.385 32.500 0.005 0.000 0.716 259 K HN 0.426 nan 8.250 nan 0.000 0.444 260 L N 0.618 121.830 121.223 -0.019 0.000 2.591 260 L HA 0.041 4.381 4.340 0.001 0.000 0.228 260 L C 1.879 178.730 176.870 -0.032 0.000 1.133 260 L CA 1.083 55.918 54.840 -0.009 0.000 0.880 260 L CB 0.070 42.130 42.059 0.001 0.000 1.033 260 L HN 0.012 nan 8.230 nan 0.000 0.450 261 K N -0.926 119.357 120.400 -0.195 0.000 2.313 261 K HA 0.147 4.468 4.320 0.001 0.000 0.197 261 K C 0.022 176.419 176.600 -0.337 0.000 1.061 261 K CA 0.418 56.436 56.287 -0.448 0.000 0.980 261 K CB 0.400 32.263 32.500 -1.062 0.000 0.888 261 K HN 0.176 nan 8.250 nan 0.000 0.502 262 F N 0.984 121.039 119.950 0.175 0.000 2.523 262 F HA 0.308 4.836 4.527 0.001 0.000 0.322 262 F C -2.144 173.767 175.800 0.185 0.000 1.361 262 F CA -2.054 56.107 58.000 0.269 0.000 1.151 262 F CB 1.547 40.639 39.000 0.153 0.000 1.391 262 F HN -0.039 nan 8.300 nan 0.000 0.566 263 P HA -0.207 nan 4.420 nan 0.000 0.220 263 P C 1.496 178.875 177.300 0.133 0.000 1.148 263 P CA 1.459 64.630 63.100 0.120 0.000 0.803 263 P CB -0.137 31.575 31.700 0.020 0.000 0.782 264 H N -1.792 117.201 119.070 -0.129 0.000 2.547 264 H HA 0.070 4.626 4.556 0.001 0.000 0.272 264 H C 0.397 175.703 175.328 -0.037 0.000 0.989 264 H CA -0.087 55.896 56.048 -0.108 0.000 1.214 264 H CB -1.615 28.043 29.762 -0.173 0.000 1.389 264 H HN -0.101 nan 8.280 nan 0.000 0.577 265 V N 3.979 123.753 119.914 -0.233 0.000 2.475 265 V HA -0.012 4.109 4.120 0.001 0.000 0.292 265 V C 0.355 176.402 176.094 -0.078 0.000 1.003 265 V CA 0.561 62.732 62.300 -0.214 0.000 1.120 265 V CB -0.265 31.470 31.823 -0.146 0.000 0.937 265 V HN 0.362 nan 8.190 nan 0.000 0.476 266 R N 2.907 123.366 120.500 -0.067 0.000 2.795 266 R HA 0.494 4.834 4.340 0.001 0.000 0.275 266 R C -0.153 176.134 176.300 -0.022 0.000 0.981 266 R CA -0.791 55.293 56.100 -0.026 0.000 0.917 266 R CB 1.394 31.687 30.300 -0.013 0.000 1.202 266 R HN 0.569 nan 8.270 nan 0.000 0.469 267 T N 0.449 114.999 114.554 -0.007 0.000 2.903 267 T HA 0.269 4.619 4.350 0.001 0.000 0.314 267 T C 1.174 175.870 174.700 -0.007 0.000 1.078 267 T CA 1.364 63.461 62.100 -0.005 0.000 1.114 267 T CB 0.364 69.234 68.868 0.003 0.000 0.987 267 T HN 0.789 nan 8.240 nan 0.000 0.548 268 G N 1.468 110.263 108.800 -0.009 0.000 2.148 268 G HA2 -0.212 3.748 3.960 0.001 0.000 0.254 268 G HA3 -0.212 3.748 3.960 0.001 0.000 0.254 268 G C -0.067 174.829 174.900 -0.006 0.000 0.981 268 G CA 0.249 45.344 45.100 -0.008 0.000 0.670 268 G HN 0.708 nan 8.290 nan 0.000 0.528 269 E N -0.998 119.198 120.200 -0.007 0.000 2.235 269 E HA 0.585 4.936 4.350 0.001 0.000 0.265 269 E C -0.270 176.336 176.600 0.009 0.000 0.940 269 E CA -0.922 55.481 56.400 0.005 0.000 0.819 269 E CB 2.347 32.052 29.700 0.009 0.000 1.206 269 E HN 0.053 nan 8.360 nan 0.000 0.409 270 V N 2.717 122.654 119.914 0.039 0.000 2.407 270 V HA 0.284 4.405 4.120 0.001 0.000 0.278 270 V C 0.014 176.210 176.094 0.171 0.000 1.037 270 V CA -0.398 61.935 62.300 0.054 0.000 0.900 270 V CB 1.050 32.862 31.823 -0.017 0.000 0.983 270 V HN 0.448 nan 8.190 nan 0.000 0.459 271 V N 3.032 123.020 119.914 0.123 0.000 3.102 271 V HA 0.825 4.946 4.120 0.001 0.000 0.312 271 V C -0.620 175.541 176.094 0.112 0.000 1.135 271 V CA -1.351 61.012 62.300 0.105 0.000 1.022 271 V CB 2.110 33.900 31.823 -0.055 0.000 1.056 271 V HN 0.898 nan 8.190 nan 0.000 0.436 272 R N 2.084 122.602 120.500 0.030 0.000 2.360 272 R HA 0.716 5.056 4.340 0.001 0.000 0.318 272 R C -1.373 174.892 176.300 -0.057 0.000 0.950 272 R CA -0.488 55.614 56.100 0.003 0.000 0.837 272 R CB 1.223 31.523 30.300 -0.001 0.000 1.165 272 R HN 0.839 nan 8.270 nan 0.000 0.458 273 I N 4.470 125.010 120.570 -0.051 0.000 2.297 273 I HA 0.306 4.476 4.170 0.001 0.000 0.291 273 I C 0.173 176.270 176.117 -0.034 0.000 1.033 273 I CA -0.783 60.471 61.300 -0.078 0.000 1.253 273 I CB 1.056 39.000 38.000 -0.094 0.000 1.396 273 I HN 0.522 nan 8.210 nan 0.000 0.476 274 R N 5.286 125.776 120.500 -0.016 0.000 2.267 274 R HA 0.311 4.651 4.340 0.001 0.000 0.319 274 R C -0.243 176.077 176.300 0.034 0.000 1.067 274 R CA 0.190 56.308 56.100 0.028 0.000 0.936 274 R CB 0.413 30.749 30.300 0.060 0.000 1.006 274 R HN 0.673 nan 8.270 nan 0.000 0.452 275 S N 1.596 117.305 115.700 0.015 0.000 3.590 275 S HA -0.104 4.367 4.470 0.001 0.000 0.527 275 S C -0.653 173.881 174.600 -0.110 0.000 0.745 275 S CA 0.567 58.777 58.200 0.016 0.000 1.392 275 S CB -1.421 61.925 63.200 0.244 0.000 0.906 275 S HN 0.894 nan 8.310 nan 0.000 0.760 276 A N 2.369 124.968 122.820 -0.367 0.000 2.387 276 A HA 0.980 5.300 4.320 0.001 0.000 0.298 276 A C 0.126 177.310 177.584 -0.666 0.000 1.165 276 A CA -0.635 51.123 52.037 -0.465 0.000 0.814 276 A CB 1.738 20.433 19.000 -0.508 0.000 1.357 276 A HN 0.651 nan 8.150 nan 0.000 0.443 277 T N -0.245 114.092 114.554 -0.361 0.000 2.956 277 T HA 0.425 4.776 4.350 0.001 0.000 0.312 277 T C -1.523 173.327 174.700 0.249 0.000 1.151 277 T CA -0.219 61.851 62.100 -0.051 0.000 1.024 277 T CB 1.008 69.897 68.868 0.035 0.000 1.140 277 T HN 0.557 nan 8.240 nan 0.000 0.473 278 Y N 2.446 122.980 120.300 0.390 0.000 2.346 278 Y HA 0.281 4.832 4.550 0.001 0.000 0.330 278 Y C 0.485 176.514 175.900 0.215 0.000 1.178 278 Y CA -0.573 57.747 58.100 0.367 0.000 1.331 278 Y CB 0.634 39.309 38.460 0.359 0.000 1.253 278 Y HN 0.535 nan 8.280 nan 0.000 0.529 279 D N 6.243 126.376 120.400 -0.445 0.000 2.435 279 D HA -0.030 4.611 4.640 0.001 0.000 0.230 279 D C 0.956 176.880 176.300 -0.628 0.000 1.215 279 D CA 0.003 53.771 54.000 -0.387 0.000 0.947 279 D CB 0.548 41.184 40.800 -0.273 0.000 1.048 279 D HN 0.837 nan 8.370 nan 0.000 0.512 280 E N 1.905 121.962 120.200 -0.240 0.000 2.118 280 E HA -0.222 4.129 4.350 0.001 0.000 0.195 280 E C 1.115 177.679 176.600 -0.059 0.000 0.992 280 E CA 1.207 57.588 56.400 -0.031 0.000 0.804 280 E CB -0.869 28.896 29.700 0.108 0.000 0.741 280 E HN 0.421 nan 8.360 nan 0.000 0.458 281 T N -1.101 113.402 114.554 -0.085 0.000 3.380 281 T HA 0.120 4.470 4.350 0.001 0.000 0.250 281 T C 0.587 175.232 174.700 -0.092 0.000 1.082 281 T CA 0.039 62.103 62.100 -0.059 0.000 0.968 281 T CB -0.210 68.633 68.868 -0.043 0.000 1.027 281 T HN 0.030 nan 8.240 nan 0.000 0.575 282 S N 1.378 116.979 115.700 -0.165 0.000 2.400 282 S HA 0.279 4.750 4.470 0.001 0.000 0.295 282 S C 1.334 175.888 174.600 -0.077 0.000 1.113 282 S CA -0.321 57.782 58.200 -0.162 0.000 1.064 282 S CB 0.494 63.515 63.200 -0.299 0.000 0.990 282 S HN 0.589 nan 8.310 nan 0.000 0.502 283 T N 3.694 118.215 114.554 -0.055 0.000 2.472 283 T HA -0.088 4.263 4.350 0.001 0.000 0.249 283 T C 1.271 175.959 174.700 -0.020 0.000 1.205 283 T CA 1.289 63.372 62.100 -0.028 0.000 1.268 283 T CB -0.164 68.685 68.868 -0.032 0.000 0.872 283 T HN 0.671 nan 8.240 nan 0.000 0.393 284 Q N 0.215 119.995 119.800 -0.033 0.000 2.247 284 Q HA 0.326 4.666 4.340 0.001 0.000 0.211 284 Q C 0.238 176.215 176.000 -0.039 0.000 0.861 284 Q CA 0.124 55.911 55.803 -0.027 0.000 0.949 284 Q CB 0.733 29.456 28.738 -0.026 0.000 1.115 284 Q HN 0.496 nan 8.270 nan 0.000 0.507 285 K N 1.771 122.133 120.400 -0.063 0.000 2.616 285 K HA 0.207 4.528 4.320 0.001 0.000 0.241 285 K C -0.829 175.724 176.600 -0.078 0.000 0.961 285 K CA -0.325 55.922 56.287 -0.067 0.000 0.942 285 K CB 0.795 33.207 32.500 -0.146 0.000 1.153 285 K HN -0.167 nan 8.250 nan 0.000 0.452 286 K N 2.584 122.892 120.400 -0.153 0.000 2.466 286 K HA 0.058 4.378 4.320 0.001 0.000 0.278 286 K C -0.379 176.155 176.600 -0.109 0.000 1.048 286 K CA -0.119 55.965 56.287 -0.338 0.000 1.088 286 K CB 0.618 32.399 32.500 -1.197 0.000 0.884 286 K HN 0.143 nan 8.250 nan 0.000 0.478 287 V N 5.519 125.429 119.914 -0.007 0.000 2.444 287 V HA 0.264 4.385 4.120 0.001 0.000 0.294 287 V C 0.008 176.240 176.094 0.229 0.000 1.022 287 V CA -0.888 61.495 62.300 0.139 0.000 0.850 287 V CB 1.431 33.269 31.823 0.026 0.000 0.992 287 V HN 0.611 nan 8.190 nan 0.000 0.426 288 L N 5.409 126.833 121.223 0.335 0.000 2.375 288 L HA 0.574 4.914 4.340 0.001 0.000 0.271 288 L C -0.463 176.473 176.870 0.111 0.000 1.107 288 L CA -0.365 54.631 54.840 0.260 0.000 0.806 288 L CB 1.400 43.594 42.059 0.225 0.000 1.146 288 L HN 0.466 nan 8.230 nan 0.000 0.447 289 I N 3.676 124.274 120.570 0.046 0.000 2.389 289 I HA 0.334 4.504 4.170 0.001 0.000 0.288 289 I C -0.411 175.683 176.117 -0.039 0.000 0.999 289 I CA -0.448 60.854 61.300 0.004 0.000 1.129 289 I CB 1.577 39.576 38.000 -0.002 0.000 1.288 289 I HN 0.350 nan 8.210 nan 0.000 0.444 290 L N 5.128 126.333 121.223 -0.029 0.000 2.325 290 L HA 0.516 4.856 4.340 0.001 0.000 0.279 290 L C 0.285 177.098 176.870 -0.095 0.000 1.054 290 L CA -0.275 54.537 54.840 -0.047 0.000 0.804 290 L CB 1.518 43.593 42.059 0.026 0.000 1.200 290 L HN 0.577 nan 8.230 nan 0.000 0.436 291 S N -1.440 114.136 115.700 -0.206 0.000 2.768 291 S HA 0.209 4.679 4.470 0.001 0.000 0.300 291 S C 0.927 175.344 174.600 -0.305 0.000 1.122 291 S CA -0.535 57.457 58.200 -0.347 0.000 0.995 291 S CB 1.095 63.805 63.200 -0.816 0.000 1.195 291 S HN 0.828 nan 8.310 nan 0.000 0.547 292 H N -0.187 118.621 119.070 -0.436 0.000 2.456 292 H HA -0.093 4.463 4.556 0.001 0.000 0.296 292 H C 1.359 176.643 175.328 -0.073 0.000 1.079 292 H CA 1.831 57.750 56.048 -0.216 0.000 1.322 292 H CB -0.480 29.226 29.762 -0.093 0.000 1.388 292 H HN 0.721 nan 8.280 nan 0.000 0.538 293 Y N -0.036 120.017 120.300 -0.412 0.000 2.466 293 Y HA 0.443 4.994 4.550 0.001 0.000 0.272 293 Y C 0.536 176.439 175.900 0.005 0.000 1.169 293 Y CA -1.087 56.854 58.100 -0.266 0.000 1.285 293 Y CB -0.523 37.433 38.460 -0.840 0.000 1.078 293 Y HN 0.009 nan 8.280 nan 0.000 0.523 294 S N 2.010 117.727 115.700 0.027 0.000 2.580 294 S HA 0.140 4.611 4.470 0.001 0.000 0.266 294 S C -0.182 174.612 174.600 0.323 0.000 1.354 294 S CA -0.146 58.146 58.200 0.152 0.000 1.008 294 S CB 0.250 63.469 63.200 0.032 0.000 0.898 294 S HN 0.589 nan 8.310 nan 0.000 0.555 295 N N 0.295 119.127 118.700 0.220 0.000 2.371 295 N HA 0.340 5.080 4.740 0.001 0.000 0.280 295 N C -1.776 173.659 175.510 -0.126 0.000 1.084 295 N CA -0.407 52.801 53.050 0.264 0.000 0.892 295 N CB 0.840 39.534 38.487 0.344 0.000 1.653 295 N HN 0.482 nan 8.380 nan 0.000 0.480 296 I N 3.945 124.243 120.570 -0.454 0.000 2.328 296 I HA 0.425 4.596 4.170 0.001 0.000 0.287 296 I C -0.259 175.860 176.117 0.003 0.000 1.012 296 I CA -0.566 60.476 61.300 -0.430 0.000 1.195 296 I CB 0.821 38.296 38.000 -0.875 0.000 1.350 296 I HN 0.386 nan 8.210 nan 0.000 0.464 297 I N 5.913 126.463 120.570 -0.032 0.000 2.378 297 I HA 0.307 4.477 4.170 0.001 0.000 0.291 297 I C 0.634 176.653 176.117 -0.165 0.000 0.992 297 I CA -0.442 60.843 61.300 -0.025 0.000 1.154 297 I CB 1.980 39.896 38.000 -0.140 0.000 1.315 297 I HN 0.547 nan 8.210 nan 0.000 0.448 298 T N 1.849 116.368 114.554 -0.059 0.000 2.897 298 T HA 0.633 4.983 4.350 0.001 0.000 0.278 298 T C -0.509 174.024 174.700 -0.278 0.000 0.981 298 T CA -0.522 61.544 62.100 -0.056 0.000 0.973 298 T CB 1.183 70.124 68.868 0.123 0.000 1.092 298 T HN 0.159 nan 8.240 nan 0.000 0.543 299 F N 0.422 120.402 119.950 0.050 0.000 2.508 299 F HA 0.515 5.042 4.527 0.001 0.000 0.325 299 F C 0.791 176.575 175.800 -0.026 0.000 1.090 299 F CA -1.786 56.236 58.000 0.037 0.000 0.945 299 F CB 1.073 40.129 39.000 0.094 0.000 1.156 299 F HN 0.658 nan 8.300 nan 0.000 0.463 300 I N -0.159 120.428 120.570 0.028 0.000 3.094 300 I HA -0.031 4.139 4.170 0.001 0.000 0.291 300 I C 1.410 177.544 176.117 0.027 0.000 1.250 300 I CA -0.282 60.988 61.300 -0.049 0.000 1.401 300 I CB 0.416 38.290 38.000 -0.210 0.000 1.343 300 I HN 0.800 nan 8.210 nan 0.000 0.599 301 Q N 2.250 122.057 119.800 0.012 0.000 2.297 301 Q HA -0.160 4.180 4.340 0.001 0.000 0.208 301 Q C 1.958 177.976 176.000 0.030 0.000 0.981 301 Q CA 1.916 57.734 55.803 0.025 0.000 0.876 301 Q CB 0.151 28.896 28.738 0.012 0.000 0.921 301 Q HN 0.914 nan 8.270 nan 0.000 0.446 302 S N 0.294 116.010 115.700 0.027 0.000 2.383 302 S HA -0.070 4.401 4.470 0.001 0.000 0.227 302 S C 0.803 175.460 174.600 0.096 0.000 1.026 302 S CA 0.366 58.597 58.200 0.053 0.000 0.981 302 S CB -0.123 63.110 63.200 0.056 0.000 0.818 302 S HN 0.404 nan 8.310 nan 0.000 0.472 303 S N 1.623 117.420 115.700 0.162 0.000 3.074 303 S HA -0.103 4.367 4.470 0.001 0.000 0.359 303 S C 1.143 175.750 174.600 0.012 0.000 1.207 303 S CA 0.147 58.460 58.200 0.188 0.000 1.061 303 S CB 0.267 63.586 63.200 0.199 0.000 0.769 303 S HN 0.477 nan 8.310 nan 0.000 0.512 304 K N 3.963 124.346 120.400 -0.028 0.000 2.062 304 K HA -0.089 4.231 4.320 0.001 0.000 0.205 304 K C 1.949 178.469 176.600 -0.135 0.000 1.051 304 K CA 1.134 57.374 56.287 -0.078 0.000 0.941 304 K CB -0.240 32.206 32.500 -0.091 0.000 0.719 304 K HN 0.630 nan 8.250 nan 0.000 0.440 305 L N 1.413 122.512 121.223 -0.207 0.000 2.012 305 L HA -0.128 4.213 4.340 0.001 0.000 0.210 305 L C 2.220 178.870 176.870 -0.365 0.000 1.073 305 L CA 2.216 56.875 54.840 -0.303 0.000 0.748 305 L CB -0.930 40.872 42.059 -0.428 0.000 0.891 305 L HN 0.249 nan 8.230 nan 0.000 0.431 306 A N -0.715 121.837 122.820 -0.446 0.000 1.902 306 A HA -0.214 4.107 4.320 0.001 0.000 0.217 306 A C 2.308 179.801 177.584 -0.150 0.000 1.181 306 A CA 1.893 53.732 52.037 -0.331 0.000 0.623 306 A CB -0.482 18.394 19.000 -0.207 0.000 0.818 306 A HN 0.523 nan 8.150 nan 0.000 0.443 307 K N -0.307 120.030 120.400 -0.106 0.000 2.026 307 K HA -0.151 4.169 4.320 0.001 0.000 0.208 307 K C 2.004 178.564 176.600 -0.066 0.000 1.048 307 K CA 1.558 57.806 56.287 -0.064 0.000 0.929 307 K CB -0.224 32.249 32.500 -0.044 0.000 0.713 307 K HN 0.616 nan 8.250 nan 0.000 0.439 308 E N 0.722 120.873 120.200 -0.082 0.000 2.038 308 E HA -0.203 4.148 4.350 0.001 0.000 0.195 308 E C 1.997 178.558 176.600 -0.064 0.000 1.000 308 E CA 1.094 57.452 56.400 -0.069 0.000 0.803 308 E CB -0.081 29.574 29.700 -0.075 0.000 0.750 308 E HN 0.053 nan 8.360 nan 0.000 0.448 309 L N 0.854 122.025 121.223 -0.086 0.000 2.083 309 L HA -0.168 4.172 4.340 0.001 0.000 0.209 309 L C 2.247 179.085 176.870 -0.052 0.000 1.083 309 L CA 1.560 56.357 54.840 -0.072 0.000 0.752 309 L CB -0.565 41.433 42.059 -0.101 0.000 0.899 309 L HN 0.023 nan 8.230 nan 0.000 0.433 310 R N -1.091 119.377 120.500 -0.053 0.000 2.159 310 R HA -0.131 4.210 4.340 0.001 0.000 0.237 310 R C 2.058 178.342 176.300 -0.027 0.000 1.131 310 R CA 1.161 57.240 56.100 -0.034 0.000 0.982 310 R CB -0.288 29.994 30.300 -0.029 0.000 0.868 310 R HN 0.416 nan 8.270 nan 0.000 0.453 311 A N 0.394 123.196 122.820 -0.030 0.000 1.956 311 A HA -0.031 4.289 4.320 0.001 0.000 0.212 311 A C 1.897 179.469 177.584 -0.020 0.000 1.188 311 A CA 0.485 52.508 52.037 -0.023 0.000 0.675 311 A CB 0.025 19.011 19.000 -0.024 0.000 0.845 311 A HN 0.114 nan 8.150 nan 0.000 0.455 312 K N -0.387 119.999 120.400 -0.023 0.000 2.305 312 K HA 0.163 4.484 4.320 0.001 0.000 0.199 312 K C -0.339 176.254 176.600 -0.012 0.000 1.047 312 K CA 0.321 56.597 56.287 -0.017 0.000 0.976 312 K CB -0.041 32.448 32.500 -0.018 0.000 0.765 312 K HN 0.466 nan 8.250 nan 0.000 0.474 313 I N 2.983 123.545 120.570 -0.015 0.000 2.307 313 I HA 0.159 4.330 4.170 0.001 0.000 0.289 313 I C -0.482 175.630 176.117 -0.009 0.000 1.021 313 I CA -0.747 60.548 61.300 -0.009 0.000 1.224 313 I CB 1.434 39.427 38.000 -0.012 0.000 1.376 313 I HN 0.080 nan 8.210 nan 0.000 0.470 314 Q N 3.877 123.674 119.800 -0.004 0.000 2.399 314 Q HA 0.396 4.736 4.340 0.001 0.000 0.276 314 Q C -1.033 174.966 176.000 -0.002 0.000 1.098 314 Q CA -0.837 54.964 55.803 -0.004 0.000 0.827 314 Q CB 2.397 31.133 28.738 -0.004 0.000 1.386 314 Q HN 0.411 nan 8.270 nan 0.000 0.443 315 D N 1.155 121.553 120.400 -0.003 0.000 2.277 315 D HA 0.098 4.739 4.640 0.001 0.000 0.249 315 D C -0.222 176.080 176.300 0.002 0.000 1.134 315 D CA -0.080 53.919 54.000 -0.001 0.000 0.863 315 D CB 0.829 41.627 40.800 -0.003 0.000 1.143 315 D HN 0.228 nan 8.370 nan 0.000 0.458 316 D N 0.000 120.404 120.400 0.006 0.000 6.856 316 D HA 0.000 4.640 4.640 0.001 0.000 0.175 316 D CA 0.000 54.005 54.000 0.008 0.000 0.868 316 D CB 0.000 40.807 40.800 0.012 0.000 0.688 316 D HN 0.000 nan 8.370 nan 0.000 0.683