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 1oit_1_A DATA FIRST_RESID 3 DATA SEQUENCE NFQKVEKIGE GTYGVVYKAR NKLXGEVVAL KKIXXXXXXX XXXXTAIREI DATA SEQUENCE SLLKELNHPN IVKLLDVIHT ENKLYLVFEF LHQDLKKFMD ASALTGIPLP DATA SEQUENCE LIKSYLFQLL QGLSFCHSHR VLHRDLKPQN LLINTEGAIK LADFGLARAX DATA SEQUENCE XXXXXXXXXX VVTLWYRAPE ILLGCKYYST AVDIWSLGCI FAEMVTRRAL DATA SEQUENCE FPGDSEIDQL FRIFRTLGTP DEVVWPGVTS MPDYKPSFPK WARQDFSKVV DATA SEQUENCE PPLDEDGRSL LSQMLHYDPN KRISAKAALA HPFFQDVTKP VPHLRL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.157 175.510 -0.588 0.000 1.280 3 N CA 0.000 52.860 53.050 -0.316 0.000 0.885 3 N CB 0.000 38.234 38.487 -0.422 0.000 1.341 4 F N 1.917 121.802 119.950 -0.109 0.000 2.565 4 F HA 0.379 4.928 4.527 0.036 0.000 0.313 4 F C 0.071 175.816 175.800 -0.092 0.000 1.091 4 F CA -0.704 57.239 58.000 -0.096 0.000 0.915 4 F CB 2.098 41.035 39.000 -0.106 0.000 1.208 4 F HN -0.179 nan 8.300 nan 0.000 0.453 5 Q N 4.460 124.320 119.800 0.100 0.000 2.372 5 Q HA 0.264 4.625 4.340 0.035 0.000 0.259 5 Q C -0.685 175.338 176.000 0.038 0.000 0.993 5 Q CA -0.892 54.931 55.803 0.033 0.000 0.854 5 Q CB 1.230 29.967 28.738 -0.001 0.000 1.231 5 Q HN 0.744 nan 8.270 nan 0.000 0.462 6 K N 2.614 123.015 120.400 0.001 0.000 2.350 6 K HA 0.099 4.441 4.320 0.035 0.000 0.279 6 K C -0.332 176.268 176.600 -0.000 0.000 1.027 6 K CA -0.374 55.905 56.287 -0.013 0.000 0.969 6 K CB 1.236 33.678 32.500 -0.097 0.000 0.954 6 K HN 0.429 nan 8.250 nan 0.000 0.474 7 V N 1.837 121.757 119.914 0.010 0.000 2.436 7 V HA -0.038 4.104 4.120 0.035 0.000 0.240 7 V C 0.437 176.548 176.094 0.027 0.000 1.040 7 V CA 1.311 63.609 62.300 -0.003 0.000 1.052 7 V CB -0.762 31.031 31.823 -0.049 0.000 0.707 7 V HN 1.085 nan 8.190 nan 0.000 0.469 8 E N -1.095 119.146 120.200 0.068 0.000 2.396 8 E HA 0.513 4.884 4.350 0.035 0.000 0.280 8 E C -0.861 175.852 176.600 0.188 0.000 1.065 8 E CA -0.683 55.779 56.400 0.104 0.000 0.831 8 E CB 1.316 31.056 29.700 0.066 0.000 1.272 8 E HN 0.006 nan 8.360 nan 0.000 0.443 9 K N 1.489 122.004 120.400 0.192 0.000 2.363 9 K HA 0.233 4.574 4.320 0.035 0.000 0.289 9 K C 0.235 176.859 176.600 0.040 0.000 1.063 9 K CA -0.055 56.315 56.287 0.139 0.000 0.967 9 K CB -0.153 32.412 32.500 0.108 0.000 0.987 9 K HN 0.460 nan 8.250 nan 0.000 0.473 10 I N 0.933 121.501 120.570 -0.004 0.000 3.427 10 I HA 0.267 4.459 4.170 0.035 0.000 0.288 10 I C 1.120 177.212 176.117 -0.043 0.000 1.249 10 I CA 0.927 62.236 61.300 0.015 0.000 1.421 10 I CB 0.284 38.336 38.000 0.086 0.000 1.086 10 I HN 0.998 nan 8.210 nan 0.000 0.448 11 G N -0.531 108.201 108.800 -0.113 0.000 2.317 11 G HA2 0.302 4.283 3.960 0.035 0.000 0.293 11 G HA3 0.302 4.283 3.960 0.035 0.000 0.293 11 G C -1.477 173.322 174.900 -0.169 0.000 1.287 11 G CA -0.801 44.230 45.100 -0.114 0.000 0.850 11 G HN 0.013 nan 8.290 nan 0.000 0.515 12 E N -1.003 119.119 120.200 -0.129 0.000 2.292 12 E HA 0.585 4.956 4.350 0.035 0.000 0.272 12 E C 0.019 176.554 176.600 -0.107 0.000 0.881 12 E CA -0.708 55.617 56.400 -0.126 0.000 0.754 12 E CB 2.464 32.107 29.700 -0.096 0.000 1.201 12 E HN 0.798 nan 8.360 nan 0.000 0.425 13 G N -0.120 108.621 108.800 -0.098 0.000 2.820 13 G HA2 0.300 4.281 3.960 0.035 0.000 0.291 13 G HA3 0.300 4.281 3.960 0.035 0.000 0.291 13 G C 0.681 175.502 174.900 -0.132 0.000 1.323 13 G CA -0.450 44.591 45.100 -0.099 0.000 1.055 13 G HN 0.463 nan 8.290 nan 0.000 0.520 14 T N -1.349 113.074 114.554 -0.219 0.000 2.951 14 T HA -0.076 4.295 4.350 0.035 0.000 0.268 14 T C 0.857 175.295 174.700 -0.438 0.000 1.073 14 T CA 1.216 63.085 62.100 -0.385 0.000 1.134 14 T CB -0.184 68.326 68.868 -0.596 0.000 0.884 14 T HN 0.337 nan 8.240 nan 0.000 0.479 15 Y N 1.877 122.162 120.300 -0.025 0.000 2.720 15 Y HA 0.552 5.125 4.550 0.037 0.000 0.277 15 Y C 1.303 177.194 175.900 -0.015 0.000 1.144 15 Y CA -0.802 57.289 58.100 -0.015 0.000 1.221 15 Y CB 0.146 38.603 38.460 -0.005 0.000 1.163 15 Y HN 0.480 nan 8.280 nan 0.000 0.537 16 G N -0.768 108.072 108.800 0.068 0.000 2.479 16 G HA2 -0.037 3.944 3.960 0.035 0.000 0.686 16 G HA3 -0.037 3.944 3.960 0.035 0.000 0.686 16 G C -1.300 173.594 174.900 -0.010 0.000 1.295 16 G CA -1.031 44.093 45.100 0.039 0.000 0.922 16 G HN -0.015 nan 8.290 nan 0.000 0.582 17 V N -0.233 119.658 119.914 -0.038 0.000 2.686 17 V HA 0.504 4.645 4.120 0.035 0.000 0.295 17 V C 0.967 176.821 176.094 -0.400 0.000 1.055 17 V CA -0.460 61.699 62.300 -0.236 0.000 1.050 17 V CB 1.324 32.987 31.823 -0.267 0.000 0.984 17 V HN 0.891 nan 8.190 nan 0.000 0.482 18 V N 4.721 124.329 119.914 -0.510 0.000 2.513 18 V HA 0.556 4.698 4.120 0.035 0.000 0.299 18 V C -0.985 174.781 176.094 -0.548 0.000 1.035 18 V CA -0.659 61.431 62.300 -0.349 0.000 0.889 18 V CB 1.475 33.228 31.823 -0.117 0.000 0.988 18 V HN 0.766 nan 8.190 nan 0.000 0.440 19 Y N 1.585 121.931 120.300 0.077 0.000 2.477 19 Y HA 0.499 5.072 4.550 0.038 0.000 0.347 19 Y C 0.064 176.001 175.900 0.060 0.000 0.981 19 Y CA -1.094 57.042 58.100 0.059 0.000 1.033 19 Y CB 1.647 40.131 38.460 0.039 0.000 1.245 19 Y HN 0.503 nan 8.280 nan 0.000 0.455 20 K N 2.021 122.530 120.400 0.182 0.000 2.368 20 K HA 0.706 5.047 4.320 0.035 0.000 0.282 20 K C -0.843 175.758 176.600 0.002 0.000 1.035 20 K CA 0.012 56.307 56.287 0.013 0.000 0.973 20 K CB 0.308 32.721 32.500 -0.145 0.000 0.957 20 K HN 0.872 nan 8.250 nan 0.000 0.474 21 A N 4.482 127.279 122.820 -0.038 0.000 2.572 21 A HA 0.499 4.840 4.320 0.035 0.000 0.295 21 A C -1.268 176.346 177.584 0.049 0.000 1.072 21 A CA -0.888 51.164 52.037 0.026 0.000 0.691 21 A CB 1.404 20.438 19.000 0.056 0.000 1.291 21 A HN 0.801 nan 8.150 nan 0.000 0.404 22 R N 1.182 121.731 120.500 0.081 0.000 2.338 22 R HA 0.241 4.603 4.340 0.035 0.000 0.317 22 R C -0.213 176.156 176.300 0.114 0.000 0.968 22 R CA -0.414 55.725 56.100 0.065 0.000 0.849 22 R CB 1.199 31.498 30.300 -0.002 0.000 1.128 22 R HN 0.867 nan 8.270 nan 0.000 0.448 23 N N 3.110 121.858 118.700 0.080 0.000 2.399 23 N HA -0.077 4.685 4.740 0.035 0.000 0.284 23 N C 0.679 176.058 175.510 -0.217 0.000 1.283 23 N CA -0.015 52.906 53.050 -0.216 0.000 0.972 23 N CB 0.552 38.946 38.487 -0.154 0.000 1.328 23 N HN 0.427 nan 8.380 nan 0.000 0.486 24 K N 2.025 122.269 120.400 -0.260 0.000 2.163 24 K HA -0.181 4.161 4.320 0.035 0.000 0.210 24 K C 0.589 177.100 176.600 -0.149 0.000 1.048 24 K CA 1.139 57.324 56.287 -0.170 0.000 0.928 24 K CB 0.053 32.447 32.500 -0.176 0.000 0.716 24 K HN 0.566 nan 8.250 nan 0.000 0.459 28 E N 1.210 121.414 120.200 0.006 0.000 2.414 28 E HA 0.375 4.746 4.350 0.035 0.000 0.263 28 E C -0.352 176.275 176.600 0.045 0.000 1.000 28 E CA -0.068 56.354 56.400 0.037 0.000 0.914 28 E CB 1.038 30.774 29.700 0.060 0.000 0.948 28 E HN -0.040 nan 8.360 nan 0.000 0.444 29 V N 5.940 125.869 119.914 0.026 0.000 2.407 29 V HA 0.308 4.449 4.120 0.035 0.000 0.278 29 V C 0.074 176.181 176.094 0.023 0.000 1.037 29 V CA -0.283 61.990 62.300 -0.045 0.000 0.900 29 V CB 1.098 32.823 31.823 -0.163 0.000 0.983 29 V HN 0.544 nan 8.190 nan 0.000 0.459 30 V N 2.530 122.461 119.914 0.027 0.000 3.160 30 V HA 1.012 5.153 4.120 0.035 0.000 0.310 30 V C -0.213 175.992 176.094 0.184 0.000 1.181 30 V CA -1.080 61.310 62.300 0.150 0.000 1.047 30 V CB 2.045 33.952 31.823 0.139 0.000 1.068 30 V HN 0.964 nan 8.190 nan 0.000 0.441 31 A N 2.028 125.029 122.820 0.301 0.000 2.260 31 A HA 0.817 5.159 4.320 0.035 0.000 0.314 31 A C -0.886 176.838 177.584 0.233 0.000 1.257 31 A CA -0.415 51.811 52.037 0.314 0.000 0.871 31 A CB 0.711 19.913 19.000 0.337 0.000 1.166 31 A HN 1.256 nan 8.150 nan 0.000 0.522 32 L N 2.665 123.994 121.223 0.175 0.000 2.294 32 L HA 0.459 4.821 4.340 0.035 0.000 0.283 32 L C 0.011 177.044 176.870 0.270 0.000 1.015 32 L CA -0.055 54.855 54.840 0.117 0.000 0.831 32 L CB 1.114 43.155 42.059 -0.029 0.000 1.217 32 L HN 0.661 nan 8.230 nan 0.000 0.420 33 K N 5.090 125.648 120.400 0.262 0.000 2.293 33 K HA 0.301 4.642 4.320 0.035 0.000 0.267 33 K C -0.689 176.036 176.600 0.207 0.000 1.010 33 K CA -0.653 55.784 56.287 0.249 0.000 0.875 33 K CB 0.837 33.531 32.500 0.324 0.000 1.106 33 K HN 0.468 nan 8.250 nan 0.000 0.450 34 K N 6.948 127.471 120.400 0.205 0.000 2.267 34 K HA 0.159 4.500 4.320 0.035 0.000 0.282 34 K C 0.204 176.791 176.600 -0.021 0.000 1.078 34 K CA -0.615 55.681 56.287 0.014 0.000 0.903 34 K CB 0.464 33.038 32.500 0.123 0.000 1.111 34 K HN 0.536 nan 8.250 nan 0.000 0.475 48 A N 1.227 124.003 122.820 -0.073 0.000 1.873 48 A HA 0.213 4.554 4.320 0.035 0.000 0.215 48 A C 1.953 179.475 177.584 -0.103 0.000 1.186 48 A CA 1.659 53.640 52.037 -0.094 0.000 0.616 48 A CB -0.800 18.130 19.000 -0.117 0.000 0.823 48 A HN 0.505 nan 8.150 nan 0.000 0.442 49 I N -0.048 120.444 120.570 -0.131 0.000 2.194 49 I HA -0.300 3.892 4.170 0.035 0.000 0.246 49 I C 2.711 178.784 176.117 -0.074 0.000 1.093 49 I CA 1.597 62.818 61.300 -0.132 0.000 1.355 49 I CB -0.204 37.691 38.000 -0.176 0.000 1.046 49 I HN 0.270 nan 8.210 nan 0.000 0.413 50 R N -0.335 120.132 120.500 -0.055 0.000 2.075 50 R HA -0.177 4.184 4.340 0.035 0.000 0.232 50 R C 2.251 178.536 176.300 -0.025 0.000 1.126 50 R CA 1.433 57.514 56.100 -0.031 0.000 0.963 50 R CB -0.487 29.800 30.300 -0.021 0.000 0.858 50 R HN 0.463 nan 8.270 nan 0.000 0.435 51 E N 1.044 121.225 120.200 -0.030 0.000 2.077 51 E HA -0.189 4.182 4.350 0.035 0.000 0.193 51 E C 1.915 178.503 176.600 -0.020 0.000 0.989 51 E CA 1.105 57.492 56.400 -0.021 0.000 0.800 51 E CB 0.022 29.705 29.700 -0.028 0.000 0.746 51 E HN 0.233 nan 8.360 nan 0.000 0.452 52 I N 0.519 121.066 120.570 -0.038 0.000 2.315 52 I HA -0.208 3.983 4.170 0.035 0.000 0.248 52 I C 2.391 178.494 176.117 -0.025 0.000 1.117 52 I CA 0.720 61.998 61.300 -0.035 0.000 1.404 52 I CB -0.001 37.962 38.000 -0.063 0.000 1.071 52 I HN 0.004 nan 8.210 nan 0.000 0.419 53 S N 0.412 116.095 115.700 -0.027 0.000 2.419 53 S HA -0.117 4.374 4.470 0.035 0.000 0.233 53 S C 1.891 176.487 174.600 -0.007 0.000 1.016 53 S CA 0.839 59.028 58.200 -0.018 0.000 0.974 53 S CB -0.231 62.959 63.200 -0.015 0.000 0.786 53 S HN 0.245 nan 8.310 nan 0.000 0.492 54 L N 1.568 122.790 121.223 -0.003 0.000 2.093 54 L HA 0.071 4.432 4.340 0.035 0.000 0.208 54 L C 1.868 178.741 176.870 0.005 0.000 1.085 54 L CA 1.531 56.373 54.840 0.004 0.000 0.755 54 L CB -1.170 40.894 42.059 0.008 0.000 0.904 54 L HN 0.354 nan 8.230 nan 0.000 0.435 55 L N -1.113 120.119 121.223 0.014 0.000 2.376 55 L HA -0.177 4.184 4.340 0.035 0.000 0.219 55 L C 2.339 179.228 176.870 0.032 0.000 1.133 55 L CA 0.526 55.385 54.840 0.032 0.000 0.816 55 L CB -0.474 41.623 42.059 0.063 0.000 0.933 55 L HN 0.249 nan 8.230 nan 0.000 0.449 56 K N 0.813 121.220 120.400 0.012 0.000 2.147 56 K HA -0.176 4.165 4.320 0.035 0.000 0.205 56 K C 1.741 178.349 176.600 0.014 0.000 1.049 56 K CA 1.256 57.546 56.287 0.006 0.000 0.936 56 K CB 0.154 32.649 32.500 -0.008 0.000 0.722 56 K HN 0.373 nan 8.250 nan 0.000 0.446 57 E N 0.005 120.211 120.200 0.011 0.000 2.385 57 E HA -0.074 4.297 4.350 0.035 0.000 0.194 57 E C -0.098 176.511 176.600 0.016 0.000 1.013 57 E CA -0.083 56.324 56.400 0.012 0.000 0.866 57 E CB 0.203 29.907 29.700 0.007 0.000 0.832 57 E HN 0.105 nan 8.360 nan 0.000 0.500 58 L N 2.721 123.952 121.223 0.015 0.000 2.382 58 L HA 0.096 4.457 4.340 0.035 0.000 0.259 58 L C -1.089 175.854 176.870 0.123 0.000 1.291 58 L CA 0.400 55.273 54.840 0.054 0.000 1.176 58 L CB -0.669 41.393 42.059 0.004 0.000 1.373 58 L HN -0.122 nan 8.230 nan 0.000 0.426 59 N N 2.475 121.231 118.700 0.093 0.000 2.408 59 N HA 0.537 5.298 4.740 0.035 0.000 0.280 59 N C -1.255 174.091 175.510 -0.274 0.000 1.002 59 N CA -0.671 52.356 53.050 -0.037 0.000 0.907 59 N CB 1.019 39.489 38.487 -0.027 0.000 1.161 59 N HN 0.513 nan 8.380 nan 0.000 0.488 60 H N 1.174 119.976 119.070 -0.446 0.000 3.079 60 H HA 0.259 4.836 4.556 0.035 0.000 0.356 60 H C -2.151 172.980 175.328 -0.328 0.000 1.221 60 H CA -1.569 54.095 56.048 -0.641 0.000 1.185 60 H CB 1.959 31.014 29.762 -1.178 0.000 1.882 60 H HN 0.295 nan 8.280 nan 0.000 0.543 61 P HA -0.115 nan 4.420 nan 0.000 0.219 61 P C -0.235 176.985 177.300 -0.133 0.000 1.146 61 P CA 1.296 64.194 63.100 -0.337 0.000 0.808 61 P CB 0.261 31.718 31.700 -0.406 0.000 0.779 62 N N -0.772 117.954 118.700 0.044 0.000 2.273 62 N HA 0.253 5.014 4.740 0.035 0.000 0.231 62 N C -0.036 175.526 175.510 0.086 0.000 1.134 62 N CA -0.118 52.988 53.050 0.093 0.000 0.856 62 N CB 0.178 38.735 38.487 0.116 0.000 1.068 62 N HN 0.170 nan 8.380 nan 0.000 0.510 63 I N 0.683 121.292 120.570 0.065 0.000 2.498 63 I HA 0.241 4.433 4.170 0.035 0.000 0.290 63 I C -0.307 175.840 176.117 0.050 0.000 1.032 63 I CA -1.170 60.164 61.300 0.056 0.000 1.073 63 I CB 2.394 40.403 38.000 0.015 0.000 1.251 63 I HN -0.229 nan 8.210 nan 0.000 0.426 64 V N 6.367 126.318 119.914 0.062 0.000 2.450 64 V HA -0.024 4.118 4.120 0.035 0.000 0.281 64 V C 0.699 176.889 176.094 0.160 0.000 1.019 64 V CA -0.095 62.240 62.300 0.059 0.000 1.062 64 V CB 0.332 32.138 31.823 -0.027 0.000 0.979 64 V HN 0.657 nan 8.190 nan 0.000 0.477 65 K N 4.709 125.195 120.400 0.144 0.000 2.447 65 K HA 0.101 4.442 4.320 0.035 0.000 0.281 65 K C -0.372 176.378 176.600 0.250 0.000 1.031 65 K CA -0.547 55.830 56.287 0.150 0.000 1.019 65 K CB 0.396 32.947 32.500 0.085 0.000 0.918 65 K HN 0.534 nan 8.250 nan 0.000 0.476 66 L N 7.061 128.398 121.223 0.190 0.000 2.295 66 L HA 0.146 4.507 4.340 0.035 0.000 0.288 66 L C 0.383 177.219 176.870 -0.057 0.000 1.079 66 L CA 0.256 55.094 54.840 -0.003 0.000 0.830 66 L CB 0.505 42.545 42.059 -0.031 0.000 1.200 66 L HN 0.830 nan 8.230 nan 0.000 0.438 67 L N 2.838 124.013 121.223 -0.080 0.000 2.068 67 L HA 0.175 4.536 4.340 0.035 0.000 0.204 67 L C 0.287 177.131 176.870 -0.044 0.000 1.076 67 L CA 0.769 55.593 54.840 -0.027 0.000 0.753 67 L CB -0.148 41.920 42.059 0.016 0.000 0.910 67 L HN 0.599 nan 8.230 nan 0.000 0.439 68 D N -1.520 118.824 120.400 -0.093 0.000 2.661 68 D HA 0.410 5.071 4.640 0.035 0.000 0.228 68 D C -1.327 174.915 176.300 -0.098 0.000 1.210 68 D CA -0.209 53.758 54.000 -0.056 0.000 0.826 68 D CB 3.680 44.490 40.800 0.017 0.000 1.542 68 D HN -0.349 nan 8.370 nan 0.000 0.447 69 V N 2.256 122.144 119.914 -0.044 0.000 2.407 69 V HA 0.470 4.611 4.120 0.035 0.000 0.291 69 V C 0.016 176.138 176.094 0.047 0.000 1.018 69 V CA -0.615 61.669 62.300 -0.026 0.000 0.842 69 V CB 1.420 33.221 31.823 -0.037 0.000 0.996 69 V HN 0.368 nan 8.190 nan 0.000 0.426 70 I N 4.411 125.045 120.570 0.105 0.000 2.355 70 I HA 0.390 4.581 4.170 0.035 0.000 0.288 70 I C -0.065 176.210 176.117 0.264 0.000 0.999 70 I CA -0.312 61.090 61.300 0.169 0.000 1.163 70 I CB 1.024 39.124 38.000 0.167 0.000 1.316 70 I HN 0.656 nan 8.210 nan 0.000 0.454 71 H N 6.151 125.276 119.070 0.093 0.000 2.623 71 H HA 0.457 5.035 4.556 0.035 0.000 0.299 71 H C -1.215 174.167 175.328 0.090 0.000 1.052 71 H CA -0.327 55.769 56.048 0.079 0.000 1.231 71 H CB 0.832 30.616 29.762 0.036 0.000 1.389 71 H HN 0.537 nan 8.280 nan 0.000 0.469 72 T N 4.595 119.150 114.554 0.002 0.000 3.031 72 T HA 0.093 4.465 4.350 0.035 0.000 0.305 72 T C -0.357 174.320 174.700 -0.039 0.000 0.985 72 T CA -0.894 61.182 62.100 -0.040 0.000 1.008 72 T CB 1.193 70.106 68.868 0.073 0.000 1.005 72 T HN 0.772 nan 8.240 nan 0.000 0.444 73 E N 2.684 122.814 120.200 -0.118 0.000 2.298 73 E HA -0.201 4.170 4.350 0.035 0.000 0.235 73 E C 0.157 176.729 176.600 -0.046 0.000 1.167 73 E CA 0.042 56.407 56.400 -0.059 0.000 0.708 73 E CB -1.505 28.198 29.700 0.005 0.000 1.236 73 E HN 0.734 nan 8.360 nan 0.000 0.386 74 N N -1.175 117.466 118.700 -0.098 0.000 2.732 74 N HA -0.210 4.551 4.740 0.035 0.000 0.250 74 N C -0.527 175.024 175.510 0.067 0.000 1.097 74 N CA 1.906 54.972 53.050 0.027 0.000 0.812 74 N CB -0.549 37.956 38.487 0.030 0.000 1.148 74 N HN 0.500 nan 8.380 nan 0.000 0.572 75 K N 0.129 120.554 120.400 0.043 0.000 2.207 75 K HA 0.584 4.925 4.320 0.035 0.000 0.255 75 K C -0.516 176.093 176.600 0.015 0.000 0.941 75 K CA -0.736 55.540 56.287 -0.019 0.000 0.825 75 K CB 2.114 34.605 32.500 -0.015 0.000 1.119 75 K HN -0.055 nan 8.250 nan 0.000 0.430 76 L N 3.194 124.306 121.223 -0.185 0.000 2.356 76 L HA 0.449 4.810 4.340 0.035 0.000 0.277 76 L C -1.793 174.864 176.870 -0.355 0.000 0.996 76 L CA -0.400 54.376 54.840 -0.106 0.000 0.822 76 L CB 0.957 42.979 42.059 -0.061 0.000 1.256 76 L HN 0.503 nan 8.230 nan 0.000 0.413 77 Y N 4.981 125.297 120.300 0.028 0.000 2.376 77 Y HA 0.609 5.180 4.550 0.035 0.000 0.340 77 Y C -0.601 175.252 175.900 -0.077 0.000 0.965 77 Y CA -0.782 57.308 58.100 -0.016 0.000 1.078 77 Y CB 1.736 40.170 38.460 -0.043 0.000 1.193 77 Y HN 0.313 nan 8.280 nan 0.000 0.452 78 L N 4.440 125.677 121.223 0.023 0.000 2.296 78 L HA 0.612 4.973 4.340 0.035 0.000 0.286 78 L C -0.893 175.790 176.870 -0.311 0.000 1.023 78 L CA -1.115 53.594 54.840 -0.218 0.000 0.812 78 L CB 1.414 43.327 42.059 -0.243 0.000 1.223 78 L HN 0.352 nan 8.230 nan 0.000 0.421 79 V N 3.802 123.469 119.914 -0.412 0.000 2.347 79 V HA 0.431 4.572 4.120 0.035 0.000 0.280 79 V C -0.307 175.553 176.094 -0.390 0.000 1.021 79 V CA -0.307 61.817 62.300 -0.292 0.000 0.847 79 V CB 1.088 32.809 31.823 -0.169 0.000 0.990 79 V HN 0.386 nan 8.190 nan 0.000 0.444 80 F N 1.971 121.943 119.950 0.037 0.000 2.523 80 F HA 0.493 5.043 4.527 0.039 0.000 0.329 80 F C 0.742 176.589 175.800 0.079 0.000 1.061 80 F CA -1.141 56.890 58.000 0.052 0.000 0.967 80 F CB 1.208 40.235 39.000 0.045 0.000 1.218 80 F HN 0.636 nan 8.300 nan 0.000 0.480 81 E N 0.970 121.338 120.200 0.281 0.000 2.442 81 E HA 0.045 4.417 4.350 0.035 0.000 0.262 81 E C -1.264 175.473 176.600 0.227 0.000 1.004 81 E CA -0.243 56.283 56.400 0.210 0.000 0.928 81 E CB 0.606 30.391 29.700 0.141 0.000 0.937 81 E HN 0.479 nan 8.360 nan 0.000 0.446 82 F N 3.634 123.625 119.950 0.068 0.000 2.411 82 F HA 0.393 4.943 4.527 0.037 0.000 0.350 82 F C -1.241 174.566 175.800 0.012 0.000 1.114 82 F CA -0.754 57.258 58.000 0.021 0.000 1.135 82 F CB 0.611 39.601 39.000 -0.018 0.000 1.120 82 F HN 0.420 nan 8.300 nan 0.000 0.495 83 L N 5.691 126.465 121.223 -0.748 0.000 2.313 83 L HA 0.349 4.711 4.340 0.035 0.000 0.268 83 L C 1.001 177.256 176.870 -1.025 0.000 1.010 83 L CA -0.498 53.996 54.840 -0.576 0.000 0.814 83 L CB 1.602 43.480 42.059 -0.302 0.000 1.304 83 L HN 0.617 nan 8.230 nan 0.000 0.441 84 H N -0.261 118.514 119.070 -0.491 0.000 2.562 84 H HA 0.216 4.792 4.556 0.033 0.000 0.267 84 H C -0.119 175.102 175.328 -0.179 0.000 0.959 84 H CA 0.315 56.200 56.048 -0.272 0.000 1.204 84 H CB 1.218 30.965 29.762 -0.025 0.000 1.430 84 H HN 0.483 nan 8.280 nan 0.000 0.545 85 Q N 1.280 121.023 119.800 -0.095 0.000 2.435 85 Q HA 0.169 4.530 4.340 0.035 0.000 0.282 85 Q C -1.693 174.239 176.000 -0.113 0.000 1.020 85 Q CA -0.923 54.840 55.803 -0.067 0.000 0.820 85 Q CB 2.442 31.175 28.738 -0.008 0.000 1.436 85 Q HN 0.236 nan 8.270 nan 0.000 0.395 86 D N 0.936 121.293 120.400 -0.072 0.000 2.385 86 D HA 0.171 4.832 4.640 0.035 0.000 0.254 86 D C 0.447 176.738 176.300 -0.014 0.000 1.053 86 D CA -0.694 53.258 54.000 -0.080 0.000 0.992 86 D CB 0.887 41.638 40.800 -0.082 0.000 1.145 86 D HN 0.451 nan 8.370 nan 0.000 0.523 87 L N 0.021 121.225 121.223 -0.031 0.000 2.217 87 L HA 0.035 4.396 4.340 0.035 0.000 0.211 87 L C 1.862 178.801 176.870 0.115 0.000 1.107 87 L CA 1.540 56.416 54.840 0.059 0.000 0.783 87 L CB -0.783 41.267 42.059 -0.014 0.000 0.919 87 L HN 0.484 nan 8.230 nan 0.000 0.442 88 K N 0.690 121.118 120.400 0.048 0.000 2.002 88 K HA -0.242 4.099 4.320 0.035 0.000 0.209 88 K C 2.225 178.871 176.600 0.077 0.000 1.048 88 K CA 2.109 58.429 56.287 0.054 0.000 0.930 88 K CB -0.395 32.113 32.500 0.014 0.000 0.714 88 K HN 0.329 nan 8.250 nan 0.000 0.438 89 K N -0.942 119.504 120.400 0.077 0.000 2.097 89 K HA -0.133 4.208 4.320 0.035 0.000 0.206 89 K C 2.163 178.850 176.600 0.146 0.000 1.049 89 K CA 1.522 57.863 56.287 0.090 0.000 0.933 89 K CB -0.382 32.164 32.500 0.078 0.000 0.717 89 K HN 0.232 nan 8.250 nan 0.000 0.442 90 F N 0.681 120.647 119.950 0.027 0.000 2.206 90 F HA -0.107 4.452 4.527 0.052 0.000 0.298 90 F C 2.007 177.847 175.800 0.067 0.000 1.090 90 F CA 1.116 59.148 58.000 0.053 0.000 1.323 90 F CB 0.078 39.122 39.000 0.074 0.000 1.028 90 F HN -0.000 nan 8.300 nan 0.000 0.492 91 M N -0.050 119.566 119.600 0.028 0.000 2.175 91 M HA -0.196 4.305 4.480 0.035 0.000 0.264 91 M C 1.554 177.813 176.300 -0.069 0.000 1.063 91 M CA 1.489 56.756 55.300 -0.056 0.000 1.119 91 M CB -0.533 32.100 32.600 0.054 0.000 1.377 91 M HN 0.062 nan 8.290 nan 0.000 0.415 92 D N 0.652 121.043 120.400 -0.015 0.000 2.144 92 D HA -0.076 4.585 4.640 0.035 0.000 0.199 92 D C 1.901 178.180 176.300 -0.037 0.000 0.984 92 D CA 1.483 55.477 54.000 -0.010 0.000 0.834 92 D CB -0.133 40.679 40.800 0.020 0.000 0.955 92 D HN 0.319 nan 8.370 nan 0.000 0.465 93 A N 0.245 123.032 122.820 -0.054 0.000 2.014 93 A HA -0.036 4.306 4.320 0.035 0.000 0.218 93 A C 1.966 179.477 177.584 -0.123 0.000 1.163 93 A CA 0.925 52.926 52.037 -0.059 0.000 0.652 93 A CB -0.007 18.987 19.000 -0.011 0.000 0.808 93 A HN 0.119 nan 8.150 nan 0.000 0.449 94 S N -0.051 115.503 115.700 -0.243 0.000 2.622 94 S HA 0.422 4.913 4.470 0.035 0.000 0.236 94 S C 1.517 176.031 174.600 -0.144 0.000 0.956 94 S CA 0.285 58.334 58.200 -0.252 0.000 0.971 94 S CB 0.300 63.212 63.200 -0.480 0.000 0.782 94 S HN 0.685 nan 8.310 nan 0.000 0.468 95 A N 1.500 124.263 122.820 -0.094 0.000 2.015 95 A HA 0.078 4.420 4.320 0.035 0.000 0.219 95 A C 1.874 179.429 177.584 -0.048 0.000 1.163 95 A CA 0.928 52.929 52.037 -0.060 0.000 0.646 95 A CB -0.433 18.545 19.000 -0.038 0.000 0.806 95 A HN 0.518 nan 8.150 nan 0.000 0.448 96 L N -0.826 120.371 121.223 -0.044 0.000 2.072 96 L HA -0.075 4.286 4.340 0.035 0.000 0.205 96 L C 2.744 179.593 176.870 -0.035 0.000 1.079 96 L CA 1.801 56.621 54.840 -0.033 0.000 0.752 96 L CB -0.390 41.654 42.059 -0.024 0.000 0.906 96 L HN 0.610 nan 8.230 nan 0.000 0.436 97 T N -3.366 111.162 114.554 -0.042 0.000 2.985 97 T HA 0.399 4.770 4.350 0.035 0.000 0.254 97 T C 0.854 175.528 174.700 -0.044 0.000 1.021 97 T CA 0.298 62.375 62.100 -0.039 0.000 0.957 97 T CB 0.513 69.359 68.868 -0.036 0.000 1.047 97 T HN 0.431 nan 8.240 nan 0.000 0.511 98 G N 1.512 110.277 108.800 -0.058 0.000 2.716 98 G HA2 -0.099 3.882 3.960 0.035 0.000 0.686 98 G HA3 -0.099 3.882 3.960 0.035 0.000 0.686 98 G C -0.551 174.311 174.900 -0.063 0.000 1.337 98 G CA -0.570 44.496 45.100 -0.057 0.000 0.829 98 G HN 0.661 nan 8.290 nan 0.000 0.599 99 I N 2.803 123.340 120.570 -0.055 0.000 2.598 99 I HA 0.152 4.343 4.170 0.035 0.000 0.284 99 I C -1.381 174.747 176.117 0.018 0.000 1.140 99 I CA -1.286 60.005 61.300 -0.015 0.000 1.420 99 I CB 0.655 38.695 38.000 0.068 0.000 1.387 99 I HN 0.265 nan 8.210 nan 0.000 0.553 100 P HA -0.072 nan 4.420 nan 0.000 0.266 100 P C 0.557 177.869 177.300 0.022 0.000 1.195 100 P CA -0.252 62.854 63.100 0.010 0.000 0.768 100 P CB 0.624 32.324 31.700 0.000 0.000 0.838 101 L N 6.805 128.045 121.223 0.029 0.000 2.013 101 L HA -0.116 4.245 4.340 0.035 0.000 0.212 101 L C -0.917 175.970 176.870 0.029 0.000 1.073 101 L CA 2.580 57.456 54.840 0.060 0.000 0.753 101 L CB -2.081 40.015 42.059 0.062 0.000 0.890 101 L HN 0.389 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.898 179.155 177.300 -0.072 0.000 1.150 102 P CA 1.153 64.217 63.100 -0.059 0.000 0.837 102 P CB -0.088 31.575 31.700 -0.062 0.000 0.786 103 L N -0.886 120.284 121.223 -0.089 0.000 2.072 103 L HA -0.064 4.297 4.340 0.035 0.000 0.205 103 L C 2.181 178.918 176.870 -0.221 0.000 1.079 103 L CA 1.535 56.240 54.840 -0.225 0.000 0.752 103 L CB -1.138 40.784 42.059 -0.227 0.000 0.906 103 L HN -0.142 nan 8.230 nan 0.000 0.436 104 I N -0.362 120.205 120.570 -0.005 0.000 2.163 104 I HA -0.363 3.828 4.170 0.035 0.000 0.243 104 I C 2.569 178.807 176.117 0.202 0.000 1.085 104 I CA 1.746 63.146 61.300 0.167 0.000 1.347 104 I CB -0.394 37.767 38.000 0.269 0.000 1.044 104 I HN 0.306 nan 8.210 nan 0.000 0.408 105 K N 0.390 120.879 120.400 0.148 0.000 2.057 105 K HA -0.205 4.136 4.320 0.035 0.000 0.206 105 K C 2.376 179.108 176.600 0.220 0.000 1.050 105 K CA 1.724 58.105 56.287 0.157 0.000 0.935 105 K CB -0.110 32.315 32.500 -0.126 0.000 0.715 105 K HN 0.147 nan 8.250 nan 0.000 0.439 106 S N -0.431 115.323 115.700 0.090 0.000 2.359 106 S HA -0.170 4.321 4.470 0.035 0.000 0.224 106 S C 1.926 176.689 174.600 0.273 0.000 1.035 106 S CA 1.108 59.380 58.200 0.121 0.000 1.018 106 S CB -0.384 62.810 63.200 -0.010 0.000 0.876 106 S HN 0.384 nan 8.310 nan 0.000 0.448 107 Y N 1.129 121.506 120.300 0.129 0.000 2.145 107 Y HA 0.006 4.573 4.550 0.028 0.000 0.286 107 Y C 2.334 178.292 175.900 0.095 0.000 1.145 107 Y CA 0.590 58.748 58.100 0.097 0.000 1.148 107 Y CB -1.331 37.188 38.460 0.098 0.000 0.981 107 Y HN 0.297 nan 8.280 nan 0.000 0.507 108 L N -0.681 120.719 121.223 0.294 0.000 2.042 108 L HA -0.232 4.130 4.340 0.035 0.000 0.210 108 L C 2.301 179.262 176.870 0.152 0.000 1.076 108 L CA 1.571 56.519 54.840 0.180 0.000 0.749 108 L CB -1.131 40.972 42.059 0.072 0.000 0.893 108 L HN 0.183 nan 8.230 nan 0.000 0.432 109 F N -0.286 119.655 119.950 -0.015 0.000 2.102 109 F HA -0.267 4.280 4.527 0.033 0.000 0.298 109 F C 2.504 178.185 175.800 -0.198 0.000 1.105 109 F CA 1.783 59.552 58.000 -0.384 0.000 1.239 109 F CB -0.048 38.733 39.000 -0.365 0.000 0.991 109 F HN 0.177 nan 8.300 nan 0.000 0.474 110 Q N 0.217 120.011 119.800 -0.011 0.000 2.079 110 Q HA -0.178 4.183 4.340 0.035 0.000 0.200 110 Q C 2.287 178.234 176.000 -0.088 0.000 0.974 110 Q CA 1.737 57.502 55.803 -0.063 0.000 0.840 110 Q CB -0.211 28.572 28.738 0.074 0.000 0.898 110 Q HN 0.493 nan 8.270 nan 0.000 0.430 111 L N 0.173 121.371 121.223 -0.042 0.000 2.093 111 L HA -0.174 4.187 4.340 0.035 0.000 0.208 111 L C 2.195 179.020 176.870 -0.075 0.000 1.085 111 L CA 0.749 55.568 54.840 -0.036 0.000 0.755 111 L CB -0.282 41.775 42.059 -0.004 0.000 0.904 111 L HN 0.253 nan 8.230 nan 0.000 0.435 112 L N -0.841 120.305 121.223 -0.128 0.000 2.141 112 L HA -0.212 4.149 4.340 0.035 0.000 0.209 112 L C 2.657 179.397 176.870 -0.215 0.000 1.094 112 L CA 1.114 55.863 54.840 -0.151 0.000 0.763 112 L CB -0.407 41.543 42.059 -0.181 0.000 0.908 112 L HN 0.326 nan 8.230 nan 0.000 0.437 113 Q N -0.315 119.304 119.800 -0.301 0.000 2.050 113 Q HA -0.160 4.202 4.340 0.035 0.000 0.202 113 Q C 2.335 178.179 176.000 -0.260 0.000 0.980 113 Q CA 1.551 57.202 55.803 -0.253 0.000 0.840 113 Q CB -0.431 28.169 28.738 -0.228 0.000 0.898 113 Q HN 0.604 nan 8.270 nan 0.000 0.424 114 G N 0.818 109.476 108.800 -0.236 0.000 2.418 114 G HA2 -0.225 3.756 3.960 0.035 0.000 0.217 114 G HA3 -0.225 3.756 3.960 0.035 0.000 0.217 114 G C 1.400 176.114 174.900 -0.310 0.000 1.158 114 G CA 0.477 45.371 45.100 -0.343 0.000 0.771 114 G HN 0.164 nan 8.290 nan 0.000 0.545 115 L N 0.417 121.516 121.223 -0.208 0.000 2.046 115 L HA -0.086 4.276 4.340 0.035 0.000 0.208 115 L C 3.115 179.705 176.870 -0.467 0.000 1.077 115 L CA 1.344 55.978 54.840 -0.344 0.000 0.747 115 L CB -0.493 41.438 42.059 -0.213 0.000 0.896 115 L HN 0.348 nan 8.230 nan 0.000 0.432 116 S N -0.333 115.236 115.700 -0.219 0.000 2.370 116 S HA -0.254 4.237 4.470 0.035 0.000 0.226 116 S C 1.918 176.474 174.600 -0.074 0.000 1.033 116 S CA 1.516 59.662 58.200 -0.089 0.000 1.011 116 S CB -0.328 62.834 63.200 -0.064 0.000 0.852 116 S HN 0.408 nan 8.310 nan 0.000 0.457 117 F N 1.314 121.080 119.950 -0.306 0.000 2.084 117 F HA -0.131 4.416 4.527 0.035 0.000 0.296 117 F C 2.542 178.264 175.800 -0.130 0.000 1.111 117 F CA 1.821 59.669 58.000 -0.252 0.000 1.224 117 F CB -0.791 37.852 39.000 -0.595 0.000 0.991 117 F HN 0.290 nan 8.300 nan 0.000 0.471 118 C N 0.320 119.410 119.300 -0.350 0.000 2.432 118 C HA -0.195 4.286 4.460 0.035 0.000 0.277 118 C C 2.631 177.562 174.990 -0.099 0.000 1.249 118 C CA 1.572 60.337 59.018 -0.421 0.000 1.725 118 C CB -1.823 25.401 27.740 -0.860 0.000 2.028 118 C HN 0.563 nan 8.230 nan 0.000 0.477 119 H N 0.714 119.745 119.070 -0.065 0.000 2.421 119 H HA -0.132 4.445 4.556 0.035 0.000 0.298 119 H C 2.456 177.751 175.328 -0.055 0.000 1.087 119 H CA 1.456 57.507 56.048 0.005 0.000 1.330 119 H CB -0.031 29.761 29.762 0.049 0.000 1.388 119 H HN 0.613 nan 8.280 nan 0.000 0.526 120 S N 0.263 115.958 115.700 -0.009 0.000 2.423 120 S HA -0.157 4.335 4.470 0.035 0.000 0.231 120 S C 1.258 175.679 174.600 -0.299 0.000 1.014 120 S CA 1.044 59.156 58.200 -0.148 0.000 0.965 120 S CB -0.242 62.837 63.200 -0.201 0.000 0.785 120 S HN 0.517 nan 8.310 nan 0.000 0.495 121 H N 0.786 119.712 119.070 -0.241 0.000 2.517 121 H HA 0.462 5.039 4.556 0.035 0.000 0.282 121 H C 0.199 175.470 175.328 -0.095 0.000 1.023 121 H CA -0.135 55.784 56.048 -0.216 0.000 1.169 121 H CB 0.170 29.711 29.762 -0.369 0.000 1.454 121 H HN 0.192 nan 8.280 nan 0.000 0.556 122 R N -1.153 119.370 120.500 0.038 0.000 3.770 122 R HA -0.122 4.240 4.340 0.035 0.000 0.305 122 R C -1.166 175.202 176.300 0.113 0.000 1.184 122 R CA 0.459 56.598 56.100 0.064 0.000 0.823 122 R CB -2.644 27.676 30.300 0.033 0.000 1.285 122 R HN 0.091 nan 8.270 nan 0.000 0.499 123 V N 1.557 121.564 119.914 0.155 0.000 2.417 123 V HA 0.604 4.745 4.120 0.035 0.000 0.291 123 V C 0.071 176.424 176.094 0.432 0.000 1.024 123 V CA -0.884 61.549 62.300 0.222 0.000 0.861 123 V CB 1.500 33.413 31.823 0.150 0.000 0.985 123 V HN 0.148 nan 8.190 nan 0.000 0.436 124 L N 1.891 123.379 121.223 0.441 0.000 2.319 124 L HA 0.629 4.990 4.340 0.035 0.000 0.267 124 L C 0.842 177.931 176.870 0.365 0.000 1.011 124 L CA -0.509 54.657 54.840 0.544 0.000 0.818 124 L CB 0.459 42.727 42.059 0.348 0.000 1.316 124 L HN 0.558 nan 8.230 nan 0.000 0.432 125 H N 0.419 119.448 119.070 -0.068 0.000 2.344 125 H HA 0.191 4.770 4.556 0.037 0.000 0.307 125 H C 0.609 175.855 175.328 -0.137 0.000 1.057 125 H CA 1.611 57.363 56.048 -0.494 0.000 1.373 125 H CB 0.302 29.459 29.762 -1.007 0.000 1.421 125 H HN 0.658 nan 8.280 nan 0.000 0.532 126 R N -1.553 119.052 120.500 0.174 0.000 3.590 126 R HA -0.181 4.181 4.340 0.035 0.000 0.463 126 R C -0.530 175.814 176.300 0.072 0.000 0.657 126 R CA 1.276 57.437 56.100 0.101 0.000 1.512 126 R CB -1.576 28.805 30.300 0.135 0.000 2.154 126 R HN 0.425 nan 8.270 nan 0.000 0.409 127 D N 0.423 120.931 120.400 0.179 0.000 2.992 127 D HA 0.261 4.922 4.640 0.035 0.000 0.372 127 D C -0.513 175.664 176.300 -0.205 0.000 1.374 127 D CA -0.203 53.832 54.000 0.058 0.000 0.769 127 D CB 0.361 41.224 40.800 0.105 0.000 1.215 127 D HN 0.099 nan 8.370 nan 0.000 0.473 128 L N 1.712 122.641 121.223 -0.490 0.000 2.490 128 L HA 0.206 4.567 4.340 0.035 0.000 0.274 128 L C 0.576 177.199 176.870 -0.412 0.000 1.201 128 L CA 0.645 55.100 54.840 -0.641 0.000 0.869 128 L CB 0.414 42.180 42.059 -0.489 0.000 1.123 128 L HN 0.205 nan 8.230 nan 0.000 0.484 129 K N 2.008 122.121 120.400 -0.479 0.000 2.597 129 K HA 0.354 4.695 4.320 0.035 0.000 0.282 129 K C -2.816 173.512 176.600 -0.453 0.000 0.975 129 K CA -1.521 54.368 56.287 -0.663 0.000 0.867 129 K CB 1.375 33.636 32.500 -0.398 0.000 1.465 129 K HN -0.048 nan 8.250 nan 0.000 0.417 130 P HA -0.198 nan 4.420 nan 0.000 0.217 130 P C 0.788 178.000 177.300 -0.147 0.000 1.148 130 P CA 1.430 64.409 63.100 -0.203 0.000 0.828 130 P CB 0.183 31.828 31.700 -0.091 0.000 0.783 131 Q N -0.475 119.235 119.800 -0.149 0.000 2.224 131 Q HA -0.098 4.264 4.340 0.035 0.000 0.203 131 Q C 1.367 177.292 176.000 -0.126 0.000 0.970 131 Q CA 1.274 57.006 55.803 -0.117 0.000 0.865 131 Q CB -0.897 27.773 28.738 -0.113 0.000 0.922 131 Q HN 0.562 nan 8.270 nan 0.000 0.445 132 N N -0.487 118.128 118.700 -0.142 0.000 2.279 132 N HA 0.092 4.853 4.740 0.035 0.000 0.226 132 N C -0.700 174.737 175.510 -0.122 0.000 1.126 132 N CA -0.077 52.902 53.050 -0.118 0.000 0.846 132 N CB 0.460 38.917 38.487 -0.050 0.000 1.050 132 N HN 0.138 nan 8.380 nan 0.000 0.502 133 L N 1.752 122.887 121.223 -0.147 0.000 2.280 133 L HA 0.494 4.856 4.340 0.035 0.000 0.287 133 L C -0.505 176.259 176.870 -0.176 0.000 1.023 133 L CA -0.619 54.128 54.840 -0.156 0.000 0.819 133 L CB 1.575 43.532 42.059 -0.169 0.000 1.212 133 L HN 0.020 nan 8.230 nan 0.000 0.420 134 L N 5.303 126.415 121.223 -0.185 0.000 2.334 134 L HA 0.661 5.022 4.340 0.035 0.000 0.276 134 L C -0.169 176.559 176.870 -0.236 0.000 1.014 134 L CA -0.733 53.986 54.840 -0.201 0.000 0.815 134 L CB 2.121 44.064 42.059 -0.194 0.000 1.268 134 L HN 0.561 nan 8.230 nan 0.000 0.428 135 I N -0.207 120.217 120.570 -0.244 0.000 2.846 135 I HA 0.673 4.865 4.170 0.035 0.000 0.307 135 I C -1.019 174.996 176.117 -0.170 0.000 1.053 135 I CA -0.687 60.455 61.300 -0.263 0.000 1.050 135 I CB 2.208 39.976 38.000 -0.387 0.000 1.239 135 I HN 0.627 nan 8.210 nan 0.000 0.439 136 N N 0.520 119.144 118.700 -0.126 0.000 2.701 136 N HA 0.360 5.121 4.740 0.035 0.000 0.290 136 N C 0.473 175.934 175.510 -0.081 0.000 1.338 136 N CA -0.174 52.827 53.050 -0.082 0.000 0.799 136 N CB 0.737 39.197 38.487 -0.046 0.000 1.491 136 N HN 0.729 nan 8.380 nan 0.000 0.540 137 T N -3.595 110.910 114.554 -0.082 0.000 2.962 137 T HA -0.032 4.339 4.350 0.035 0.000 0.270 137 T C 0.977 175.657 174.700 -0.034 0.000 1.088 137 T CA 1.180 63.238 62.100 -0.069 0.000 1.127 137 T CB -0.313 68.503 68.868 -0.086 0.000 0.883 137 T HN 0.623 nan 8.240 nan 0.000 0.493 138 E N 0.735 120.920 120.200 -0.025 0.000 2.502 138 E HA 0.331 4.703 4.350 0.035 0.000 0.194 138 E C 1.471 178.078 176.600 0.011 0.000 1.062 138 E CA 0.457 56.853 56.400 -0.007 0.000 0.867 138 E CB -0.378 29.316 29.700 -0.009 0.000 0.888 138 E HN 0.678 nan 8.360 nan 0.000 0.510 139 G N -0.343 108.474 108.800 0.028 0.000 2.159 139 G HA2 -0.259 3.722 3.960 0.035 0.000 0.227 139 G HA3 -0.259 3.722 3.960 0.035 0.000 0.227 139 G C 0.253 175.247 174.900 0.157 0.000 0.986 139 G CA -0.015 45.134 45.100 0.082 0.000 0.651 139 G HN 0.457 nan 8.290 nan 0.000 0.523 140 A N -0.402 122.466 122.820 0.080 0.000 2.302 140 A HA 0.871 5.212 4.320 0.035 0.000 0.285 140 A C -0.023 177.541 177.584 -0.033 0.000 1.105 140 A CA 0.035 52.101 52.037 0.047 0.000 0.816 140 A CB 1.075 20.071 19.000 -0.006 0.000 1.067 140 A HN 1.404 nan 8.150 nan 0.000 0.489 141 I N 0.188 120.705 120.570 -0.088 0.000 2.686 141 I HA 0.536 4.728 4.170 0.035 0.000 0.295 141 I C -1.024 175.014 176.117 -0.133 0.000 1.114 141 I CA -0.569 60.582 61.300 -0.249 0.000 1.038 141 I CB 1.875 39.550 38.000 -0.542 0.000 1.238 141 I HN 0.715 nan 8.210 nan 0.000 0.420 142 K N 6.869 127.191 120.400 -0.131 0.000 2.469 142 K HA 0.548 4.889 4.320 0.035 0.000 0.254 142 K C -1.639 174.939 176.600 -0.036 0.000 0.939 142 K CA -0.801 55.452 56.287 -0.057 0.000 0.812 142 K CB 2.609 35.079 32.500 -0.049 0.000 1.301 142 K HN 0.423 nan 8.250 nan 0.000 0.433 143 L N 2.178 123.434 121.223 0.054 0.000 2.290 143 L HA 0.430 4.791 4.340 0.035 0.000 0.284 143 L C 0.033 176.986 176.870 0.138 0.000 1.078 143 L CA -0.270 54.655 54.840 0.141 0.000 0.815 143 L CB 1.276 43.567 42.059 0.387 0.000 1.162 143 L HN 0.688 nan 8.230 nan 0.000 0.435 144 A N 1.704 124.552 122.820 0.046 0.000 2.320 144 A HA 0.623 4.965 4.320 0.035 0.000 0.334 144 A C 0.060 177.610 177.584 -0.057 0.000 1.147 144 A CA -0.384 51.602 52.037 -0.085 0.000 0.820 144 A CB 0.696 19.566 19.000 -0.217 0.000 1.218 144 A HN 0.822 nan 8.150 nan 0.000 0.482 145 D N -1.226 119.048 120.400 -0.209 0.000 3.068 145 D HA -0.155 4.506 4.640 0.035 0.000 0.218 145 D C -0.467 175.586 176.300 -0.411 0.000 1.145 145 D CA 1.168 55.034 54.000 -0.223 0.000 0.896 145 D CB -1.938 38.764 40.800 -0.164 0.000 1.105 145 D HN 0.468 nan 8.370 nan 0.000 0.423 146 F N 0.552 120.338 119.950 -0.274 0.000 2.529 146 F HA 0.350 4.899 4.527 0.037 0.000 0.365 146 F C 2.010 177.738 175.800 -0.121 0.000 1.102 146 F CA 1.843 59.703 58.000 -0.233 0.000 1.271 146 F CB 0.851 39.840 39.000 -0.019 0.000 1.120 146 F HN 0.169 nan 8.300 nan 0.000 0.579 147 G N 3.943 112.837 108.800 0.155 0.000 2.189 147 G HA2 -0.324 3.657 3.960 0.035 0.000 0.267 147 G HA3 -0.324 3.657 3.960 0.035 0.000 0.267 147 G C 1.010 175.925 174.900 0.025 0.000 0.975 147 G CA 0.598 45.778 45.100 0.134 0.000 0.644 147 G HN 0.618 nan 8.290 nan 0.000 0.537 148 L N -0.243 120.955 121.223 -0.041 0.000 2.131 148 L HA 0.103 4.465 4.340 0.035 0.000 0.206 148 L C 3.297 180.096 176.870 -0.118 0.000 1.087 148 L CA 1.550 56.327 54.840 -0.106 0.000 0.767 148 L CB -0.904 41.114 42.059 -0.069 0.000 0.917 148 L HN 0.403 nan 8.230 nan 0.000 0.441 149 A N 0.253 123.116 122.820 0.072 0.000 1.883 149 A HA -0.256 4.085 4.320 0.035 0.000 0.217 149 A C 2.382 180.038 177.584 0.121 0.000 1.186 149 A CA 1.573 53.738 52.037 0.214 0.000 0.624 149 A CB -0.644 18.473 19.000 0.194 0.000 0.822 149 A HN 0.281 nan 8.150 nan 0.000 0.444 150 R N -0.176 120.370 120.500 0.078 0.000 2.357 150 R HA 0.100 4.461 4.340 0.035 0.000 0.202 150 R C 0.569 176.868 176.300 -0.002 0.000 1.047 150 R CA 0.764 56.898 56.100 0.057 0.000 1.034 150 R CB -0.481 29.862 30.300 0.071 0.000 0.875 150 R HN 0.544 nan 8.270 nan 0.000 0.473 164 V N 0.401 120.249 119.914 -0.109 0.000 2.572 164 V HA 0.493 4.634 4.120 0.035 0.000 0.291 164 V C 0.662 176.668 176.094 -0.147 0.000 1.039 164 V CA 0.145 62.370 62.300 -0.125 0.000 1.055 164 V CB 1.059 32.819 31.823 -0.104 0.000 0.969 164 V HN 0.987 nan 8.190 nan 0.000 0.482 165 T N 4.680 119.119 114.554 -0.191 0.000 2.870 165 T HA 0.428 4.799 4.350 0.035 0.000 0.300 165 T C 0.749 175.377 174.700 -0.121 0.000 0.989 165 T CA -0.066 61.862 62.100 -0.286 0.000 1.139 165 T CB 0.149 68.789 68.868 -0.380 0.000 0.920 165 T HN 0.675 nan 8.240 nan 0.000 0.537 166 L N 3.814 124.995 121.223 -0.070 0.000 2.693 166 L HA 0.211 4.572 4.340 0.035 0.000 0.235 166 L C 1.478 178.448 176.870 0.167 0.000 1.127 166 L CA -0.346 54.531 54.840 0.062 0.000 0.914 166 L CB 0.017 42.115 42.059 0.066 0.000 1.193 166 L HN 0.663 nan 8.230 nan 0.000 0.502 167 W N -0.040 121.152 121.300 -0.181 0.000 2.364 167 W HA -0.151 4.498 4.660 -0.017 0.000 0.281 167 W C 1.501 177.726 176.519 -0.491 0.000 1.219 167 W CA 0.600 57.681 57.345 -0.440 0.000 1.220 167 W CB -0.824 28.142 29.460 -0.823 0.000 1.127 167 W HN 0.215 nan 8.180 nan 0.000 0.556 168 Y N -0.766 119.742 120.300 0.347 0.000 2.555 168 Y HA 0.297 4.858 4.550 0.018 0.000 0.259 168 Y C 1.048 177.147 175.900 0.332 0.000 1.179 168 Y CA -0.858 57.429 58.100 0.312 0.000 1.230 168 Y CB -0.490 38.074 38.460 0.174 0.000 1.146 168 Y HN -0.403 nan 8.280 nan 0.000 0.526 169 R N 2.187 122.869 120.500 0.303 0.000 2.347 169 R HA 0.514 4.875 4.340 0.035 0.000 0.304 169 R C 0.087 176.352 176.300 -0.058 0.000 1.072 169 R CA -0.034 56.136 56.100 0.117 0.000 0.980 169 R CB 0.224 30.540 30.300 0.027 0.000 0.986 169 R HN 0.255 nan 8.270 nan 0.000 0.448 170 A N 6.932 129.574 122.820 -0.297 0.000 2.445 170 A HA 0.250 4.591 4.320 0.035 0.000 0.242 170 A C -1.533 175.669 177.584 -0.636 0.000 1.075 170 A CA -1.106 50.386 52.037 -0.909 0.000 0.777 170 A CB 0.072 18.785 19.000 -0.478 0.000 1.013 170 A HN 0.803 nan 8.150 nan 0.000 0.493 171 P HA -0.195 nan 4.420 nan 0.000 0.218 171 P C 1.047 178.432 177.300 0.142 0.000 1.149 171 P CA 1.517 64.505 63.100 -0.187 0.000 0.817 171 P CB 0.072 31.788 31.700 0.028 0.000 0.785 172 E N 0.704 121.015 120.200 0.185 0.000 2.150 172 E HA -0.133 4.238 4.350 0.035 0.000 0.193 172 E C 2.129 178.838 176.600 0.182 0.000 0.985 172 E CA 0.963 57.576 56.400 0.356 0.000 0.814 172 E CB -1.189 28.748 29.700 0.394 0.000 0.752 172 E HN 0.289 nan 8.360 nan 0.000 0.466 173 I N 1.060 121.651 120.570 0.036 0.000 2.202 173 I HA -0.239 3.952 4.170 0.035 0.000 0.242 173 I C 2.662 178.792 176.117 0.022 0.000 1.091 173 I CA 0.914 62.213 61.300 -0.002 0.000 1.368 173 I CB -0.268 37.615 38.000 -0.195 0.000 1.058 173 I HN 0.017 nan 8.210 nan 0.000 0.410 174 L N 0.124 121.341 121.223 -0.010 0.000 2.191 174 L HA -0.161 4.200 4.340 0.035 0.000 0.212 174 L C 2.106 179.003 176.870 0.045 0.000 1.103 174 L CA 1.078 55.910 54.840 -0.013 0.000 0.769 174 L CB -0.306 41.711 42.059 -0.070 0.000 0.908 174 L HN 0.276 nan 8.230 nan 0.000 0.438 175 L N -0.603 120.686 121.223 0.109 0.000 2.592 175 L HA 0.193 4.554 4.340 0.035 0.000 0.227 175 L C 1.268 178.210 176.870 0.121 0.000 1.127 175 L CA 0.465 55.398 54.840 0.155 0.000 0.884 175 L CB -0.106 42.066 42.059 0.189 0.000 1.065 175 L HN 0.448 nan 8.230 nan 0.000 0.457 176 G N -0.604 108.258 108.800 0.105 0.000 2.131 176 G HA2 -0.284 3.697 3.960 0.035 0.000 0.223 176 G HA3 -0.284 3.697 3.960 0.035 0.000 0.223 176 G C 0.284 175.241 174.900 0.095 0.000 0.990 176 G CA -0.076 45.076 45.100 0.087 0.000 0.671 176 G HN 0.309 nan 8.290 nan 0.000 0.521 177 C N 0.821 120.207 119.300 0.144 0.000 2.638 177 C HA 0.507 4.988 4.460 0.035 0.000 0.410 177 C C 2.175 177.235 174.990 0.117 0.000 1.404 177 C CA 0.973 60.089 59.018 0.164 0.000 1.651 177 C CB 0.320 28.211 27.740 0.251 0.000 2.495 177 C HN 0.647 nan 8.230 nan 0.000 0.606 178 K N 3.685 124.052 120.400 -0.055 0.000 2.167 178 K HA 0.039 4.380 4.320 0.035 0.000 0.203 178 K C 0.042 176.212 176.600 -0.717 0.000 1.052 178 K CA 1.497 57.544 56.287 -0.399 0.000 0.956 178 K CB -0.083 32.052 32.500 -0.609 0.000 0.735 178 K HN 0.824 nan 8.250 nan 0.000 0.451 179 Y N 1.532 121.743 120.300 -0.149 0.000 2.635 179 Y HA 0.222 4.794 4.550 0.036 0.000 0.373 179 Y C -0.877 174.946 175.900 -0.129 0.000 1.000 179 Y CA -1.607 56.366 58.100 -0.211 0.000 1.219 179 Y CB -0.205 38.201 38.460 -0.089 0.000 1.294 179 Y HN -0.032 nan 8.280 nan 0.000 0.612 180 Y N -0.927 119.450 120.300 0.128 0.000 2.330 180 Y HA 0.539 5.112 4.550 0.038 0.000 0.341 180 Y C 0.741 176.701 175.900 0.099 0.000 1.278 180 Y CA -0.964 57.203 58.100 0.111 0.000 1.453 180 Y CB 0.401 38.908 38.460 0.079 0.000 1.342 180 Y HN 0.244 nan 8.280 nan 0.000 0.590 181 S N -1.212 114.666 115.700 0.297 0.000 2.798 181 S HA 0.272 4.763 4.470 0.035 0.000 0.312 181 S C 0.964 175.627 174.600 0.106 0.000 1.122 181 S CA -0.240 58.054 58.200 0.157 0.000 0.949 181 S CB 0.849 64.110 63.200 0.101 0.000 1.235 181 S HN 0.912 nan 8.310 nan 0.000 0.552 182 T N -1.855 112.666 114.554 -0.056 0.000 2.946 182 T HA -0.050 4.321 4.350 0.035 0.000 0.271 182 T C 1.890 176.500 174.700 -0.150 0.000 1.104 182 T CA 1.147 63.042 62.100 -0.342 0.000 1.114 182 T CB -1.059 67.288 68.868 -0.869 0.000 0.867 182 T HN 0.949 nan 8.240 nan 0.000 0.513 183 A N 1.893 124.713 122.820 0.001 0.000 2.024 183 A HA 0.036 4.377 4.320 0.035 0.000 0.220 183 A C 2.694 180.369 177.584 0.153 0.000 1.164 183 A CA 1.695 53.789 52.037 0.095 0.000 0.643 183 A CB -1.132 17.924 19.000 0.093 0.000 0.806 183 A HN 0.844 nan 8.150 nan 0.000 0.451 184 V N -1.966 118.022 119.914 0.123 0.000 2.490 184 V HA -0.224 3.918 4.120 0.035 0.000 0.250 184 V C 1.688 177.897 176.094 0.192 0.000 1.061 184 V CA 2.417 64.783 62.300 0.109 0.000 1.064 184 V CB -0.810 30.995 31.823 -0.029 0.000 0.670 184 V HN 0.407 nan 8.190 nan 0.000 0.461 185 D N 0.498 121.024 120.400 0.211 0.000 2.149 185 D HA -0.014 4.647 4.640 0.035 0.000 0.201 185 D C 2.245 178.691 176.300 0.243 0.000 0.972 185 D CA 1.274 55.415 54.000 0.236 0.000 0.835 185 D CB -0.099 40.934 40.800 0.388 0.000 0.966 185 D HN 0.406 nan 8.370 nan 0.000 0.476 186 I N 0.585 121.320 120.570 0.275 0.000 2.226 186 I HA -0.225 3.966 4.170 0.035 0.000 0.245 186 I C 2.365 178.617 176.117 0.225 0.000 1.100 186 I CA 0.788 62.226 61.300 0.230 0.000 1.374 186 I CB -0.942 37.188 38.000 0.217 0.000 1.057 186 I HN 0.280 nan 8.210 nan 0.000 0.413 187 W N 2.148 123.506 121.300 0.097 0.000 2.333 187 W HA -0.228 4.453 4.660 0.036 0.000 0.316 187 W C 2.578 179.178 176.519 0.135 0.000 1.215 187 W CA 1.916 59.321 57.345 0.100 0.000 1.278 187 W CB -0.407 29.100 29.460 0.078 0.000 1.154 187 W HN 0.093 nan 8.180 nan 0.000 0.486 188 S N 1.291 117.225 115.700 0.391 0.000 2.370 188 S HA -0.240 4.251 4.470 0.035 0.000 0.226 188 S C 1.709 176.395 174.600 0.144 0.000 1.033 188 S CA 1.625 60.006 58.200 0.302 0.000 1.011 188 S CB -0.897 62.419 63.200 0.194 0.000 0.852 188 S HN 0.243 nan 8.310 nan 0.000 0.457 189 L N 2.078 123.359 121.223 0.097 0.000 2.093 189 L HA 0.089 4.450 4.340 0.035 0.000 0.208 189 L C 2.257 179.187 176.870 0.100 0.000 1.085 189 L CA 1.767 56.649 54.840 0.070 0.000 0.755 189 L CB -1.369 40.731 42.059 0.069 0.000 0.904 189 L HN 0.303 nan 8.230 nan 0.000 0.435 190 G N -1.211 107.622 108.800 0.055 0.000 2.440 190 G HA2 -0.289 3.692 3.960 0.035 0.000 0.218 190 G HA3 -0.289 3.692 3.960 0.035 0.000 0.218 190 G C 1.632 176.508 174.900 -0.040 0.000 1.154 190 G CA 1.053 46.170 45.100 0.028 0.000 0.767 190 G HN 0.522 nan 8.290 nan 0.000 0.552 191 C N 0.311 119.548 119.300 -0.104 0.000 2.413 191 C HA -0.000 4.481 4.460 0.035 0.000 0.276 191 C C 2.849 177.900 174.990 0.102 0.000 1.248 191 C CA 0.609 59.596 59.018 -0.053 0.000 1.742 191 C CB -0.991 26.830 27.740 0.135 0.000 2.017 191 C HN 0.480 nan 8.230 nan 0.000 0.481 192 I N -0.126 120.550 120.570 0.177 0.000 2.252 192 I HA -0.197 3.994 4.170 0.035 0.000 0.245 192 I C 2.363 178.591 176.117 0.185 0.000 1.102 192 I CA 1.554 62.947 61.300 0.155 0.000 1.385 192 I CB -0.549 37.465 38.000 0.023 0.000 1.064 192 I HN 0.376 nan 8.210 nan 0.000 0.414 193 F N 1.854 121.809 119.950 0.009 0.000 2.065 193 F HA -0.355 4.192 4.527 0.034 0.000 0.298 193 F C 2.600 178.381 175.800 -0.032 0.000 1.112 193 F CA 1.472 59.478 58.000 0.009 0.000 1.212 193 F CB -0.036 38.953 39.000 -0.018 0.000 0.975 193 F HN 0.054 nan 8.300 nan 0.000 0.476 194 A N -0.004 122.681 122.820 -0.225 0.000 1.908 194 A HA -0.297 4.045 4.320 0.035 0.000 0.218 194 A C 2.084 179.536 177.584 -0.220 0.000 1.181 194 A CA 1.977 53.784 52.037 -0.384 0.000 0.627 194 A CB -1.077 17.680 19.000 -0.404 0.000 0.818 194 A HN 0.642 nan 8.150 nan 0.000 0.445 195 E N -0.788 119.355 120.200 -0.095 0.000 2.110 195 E HA -0.178 4.193 4.350 0.035 0.000 0.193 195 E C 2.059 178.664 176.600 0.007 0.000 0.988 195 E CA 1.259 57.640 56.400 -0.032 0.000 0.804 195 E CB -0.186 29.564 29.700 0.084 0.000 0.745 195 E HN 0.664 nan 8.360 nan 0.000 0.458 196 M N -0.148 119.492 119.600 0.067 0.000 2.117 196 M HA -0.161 4.340 4.480 0.035 0.000 0.262 196 M C 2.259 178.589 176.300 0.051 0.000 1.065 196 M CA 1.030 56.395 55.300 0.108 0.000 1.114 196 M CB 0.047 32.782 32.600 0.225 0.000 1.361 196 M HN 0.101 nan 8.290 nan 0.000 0.408 197 V N -0.041 119.869 119.914 -0.008 0.000 2.323 197 V HA -0.199 3.942 4.120 0.035 0.000 0.244 197 V C 2.491 178.538 176.094 -0.079 0.000 1.041 197 V CA 2.281 64.548 62.300 -0.055 0.000 1.025 197 V CB -0.932 30.782 31.823 -0.182 0.000 0.656 197 V HN 0.621 nan 8.190 nan 0.000 0.451 198 T N -3.187 111.298 114.554 -0.115 0.000 3.057 198 T HA 0.055 4.426 4.350 0.035 0.000 0.254 198 T C 1.076 175.722 174.700 -0.090 0.000 1.094 198 T CA 0.166 62.195 62.100 -0.118 0.000 1.088 198 T CB -0.108 68.660 68.868 -0.167 0.000 0.934 198 T HN 0.451 nan 8.240 nan 0.000 0.497 199 R N 0.379 120.839 120.500 -0.066 0.000 3.770 199 R HA -0.103 4.258 4.340 0.035 0.000 0.305 199 R C -0.481 175.783 176.300 -0.059 0.000 1.184 199 R CA 0.472 56.544 56.100 -0.047 0.000 0.823 199 R CB -1.454 28.818 30.300 -0.046 0.000 1.285 199 R HN 0.423 nan 8.270 nan 0.000 0.499 200 R N -0.392 120.055 120.500 -0.088 0.000 2.584 200 R HA 0.497 4.858 4.340 0.035 0.000 0.276 200 R C -0.668 175.533 176.300 -0.165 0.000 1.046 200 R CA -0.195 55.831 56.100 -0.124 0.000 0.906 200 R CB 1.876 32.083 30.300 -0.155 0.000 1.215 200 R HN 0.169 nan 8.270 nan 0.000 0.449 201 A N 2.728 125.424 122.820 -0.206 0.000 2.540 201 A HA 0.005 4.347 4.320 0.035 0.000 0.239 201 A C 1.166 178.499 177.584 -0.419 0.000 1.061 201 A CA -0.129 51.730 52.037 -0.297 0.000 0.758 201 A CB 0.230 18.874 19.000 -0.594 0.000 0.991 201 A HN 0.684 nan 8.150 nan 0.000 0.502 202 L N 2.292 123.232 121.223 -0.471 0.000 2.027 202 L HA 0.139 4.500 4.340 0.035 0.000 0.206 202 L C 0.515 176.887 176.870 -0.829 0.000 1.074 202 L CA 1.852 56.240 54.840 -0.752 0.000 0.745 202 L CB -0.356 41.106 42.059 -0.996 0.000 0.898 202 L HN 0.648 nan 8.230 nan 0.000 0.433 203 F N 0.918 120.654 119.950 -0.356 0.000 2.622 203 F HA 0.346 4.898 4.527 0.042 0.000 0.338 203 F C -2.055 173.401 175.800 -0.573 0.000 1.334 203 F CA -1.624 56.170 58.000 -0.344 0.000 1.179 203 F CB 0.732 39.634 39.000 -0.162 0.000 1.471 203 F HN 0.010 nan 8.300 nan 0.000 0.576 204 P HA 0.118 nan 4.420 nan 0.000 0.225 204 P C 0.480 177.439 177.300 -0.569 0.000 1.813 204 P CA 0.250 62.473 63.100 -1.462 0.000 1.013 204 P CB 0.327 31.182 31.700 -1.408 0.000 1.961 205 G N 2.170 110.863 108.800 -0.179 0.000 2.442 205 G HA2 0.178 4.160 3.960 0.035 0.000 0.249 205 G HA3 0.178 4.160 3.960 0.035 0.000 0.249 205 G C 0.484 175.509 174.900 0.207 0.000 1.263 205 G CA -0.399 44.719 45.100 0.030 0.000 0.846 205 G HN 0.338 nan 8.290 nan 0.000 0.555 206 D N -1.205 119.257 120.400 0.103 0.000 2.440 206 D HA 0.137 4.798 4.640 0.035 0.000 0.216 206 D C 0.636 176.955 176.300 0.032 0.000 1.150 206 D CA 0.185 54.248 54.000 0.106 0.000 0.832 206 D CB 0.176 41.029 40.800 0.088 0.000 0.992 206 D HN 0.466 nan 8.370 nan 0.000 0.502 207 S N -1.778 113.922 115.700 -0.000 0.000 2.611 207 S HA 0.278 4.769 4.470 0.035 0.000 0.268 207 S C 0.462 175.015 174.600 -0.077 0.000 1.156 207 S CA -0.771 57.404 58.200 -0.042 0.000 0.817 207 S CB 1.647 64.811 63.200 -0.060 0.000 1.122 207 S HN -0.144 nan 8.310 nan 0.000 0.466 208 E N -0.284 119.859 120.200 -0.096 0.000 2.110 208 E HA -0.096 4.275 4.350 0.035 0.000 0.193 208 E C 1.490 177.953 176.600 -0.228 0.000 0.988 208 E CA 1.308 57.632 56.400 -0.126 0.000 0.804 208 E CB -0.173 29.467 29.700 -0.099 0.000 0.745 208 E HN 0.565 nan 8.360 nan 0.000 0.458 209 I N 1.241 121.636 120.570 -0.292 0.000 2.406 209 I HA -0.176 4.016 4.170 0.035 0.000 0.249 209 I C 1.810 177.571 176.117 -0.592 0.000 1.122 209 I CA 1.273 62.243 61.300 -0.551 0.000 1.431 209 I CB -0.043 37.616 38.000 -0.569 0.000 1.087 209 I HN -0.040 nan 8.210 nan 0.000 0.424 210 D N -0.587 119.622 120.400 -0.318 0.000 2.178 210 D HA -0.267 4.395 4.640 0.035 0.000 0.201 210 D C 2.124 178.314 176.300 -0.183 0.000 0.980 210 D CA 1.099 54.984 54.000 -0.192 0.000 0.842 210 D CB 0.037 40.776 40.800 -0.101 0.000 0.948 210 D HN 0.308 nan 8.370 nan 0.000 0.472 211 Q N -0.244 119.446 119.800 -0.184 0.000 2.046 211 Q HA -0.063 4.298 4.340 0.035 0.000 0.200 211 Q C 2.022 177.859 176.000 -0.273 0.000 0.975 211 Q CA 1.089 56.798 55.803 -0.157 0.000 0.836 211 Q CB -0.609 28.075 28.738 -0.089 0.000 0.896 211 Q HN 0.390 nan 8.270 nan 0.000 0.428 212 L N -0.497 120.498 121.223 -0.380 0.000 2.046 212 L HA -0.064 4.297 4.340 0.035 0.000 0.208 212 L C 2.045 178.489 176.870 -0.710 0.000 1.077 212 L CA 1.753 56.236 54.840 -0.595 0.000 0.747 212 L CB -0.479 41.158 42.059 -0.703 0.000 0.896 212 L HN 0.379 nan 8.230 nan 0.000 0.432 213 F N -1.100 118.446 119.950 -0.673 0.000 2.325 213 F HA -0.129 4.418 4.527 0.034 0.000 0.299 213 F C 2.530 178.021 175.800 -0.514 0.000 1.090 213 F CA 0.102 57.772 58.000 -0.551 0.000 1.392 213 F CB -0.086 38.743 39.000 -0.284 0.000 1.053 213 F HN 0.036 nan 8.300 nan 0.000 0.521 214 R N 0.650 121.017 120.500 -0.223 0.000 2.081 214 R HA -0.156 4.206 4.340 0.035 0.000 0.235 214 R C 2.093 178.227 176.300 -0.277 0.000 1.131 214 R CA 1.410 57.383 56.100 -0.212 0.000 0.960 214 R CB -0.412 29.820 30.300 -0.115 0.000 0.856 214 R HN 0.306 nan 8.270 nan 0.000 0.436 215 I N -0.060 120.214 120.570 -0.493 0.000 2.179 215 I HA -0.300 3.891 4.170 0.035 0.000 0.242 215 I C 2.039 178.197 176.117 0.068 0.000 1.088 215 I CA 1.578 62.509 61.300 -0.615 0.000 1.357 215 I CB -0.332 37.420 38.000 -0.414 0.000 1.051 215 I HN 0.151 nan 8.210 nan 0.000 0.409 216 F N 0.573 120.513 119.950 -0.017 0.000 2.171 216 F HA -0.188 4.361 4.527 0.036 0.000 0.300 216 F C 2.782 178.589 175.800 0.011 0.000 1.090 216 F CA 0.590 58.673 58.000 0.138 0.000 1.293 216 F CB -0.303 38.828 39.000 0.218 0.000 1.013 216 F HN -0.028 nan 8.300 nan 0.000 0.486 217 R N -0.354 120.056 120.500 -0.150 0.000 2.148 217 R HA -0.089 4.272 4.340 0.035 0.000 0.227 217 R C 1.993 178.235 176.300 -0.096 0.000 1.103 217 R CA 1.602 57.454 56.100 -0.413 0.000 0.983 217 R CB -0.395 29.470 30.300 -0.726 0.000 0.874 217 R HN 0.189 nan 8.270 nan 0.000 0.451 218 T N 0.577 115.143 114.554 0.020 0.000 2.866 218 T HA 0.106 4.477 4.350 0.035 0.000 0.250 218 T C 1.552 176.320 174.700 0.114 0.000 1.033 218 T CA 0.607 62.748 62.100 0.069 0.000 1.145 218 T CB 0.176 69.174 68.868 0.216 0.000 0.866 218 T HN 0.086 nan 8.240 nan 0.000 0.434 219 L N 0.718 122.067 121.223 0.211 0.000 2.592 219 L HA 0.361 4.723 4.340 0.035 0.000 0.227 219 L C 1.085 178.195 176.870 0.400 0.000 1.127 219 L CA -0.289 54.718 54.840 0.278 0.000 0.884 219 L CB -0.519 41.664 42.059 0.208 0.000 1.065 219 L HN 0.434 nan 8.230 nan 0.000 0.457 220 G N 0.316 109.322 108.800 0.342 0.000 2.721 220 G HA2 -0.202 3.779 3.960 0.035 0.000 0.686 220 G HA3 -0.202 3.779 3.960 0.035 0.000 0.686 220 G C -0.211 174.820 174.900 0.217 0.000 1.236 220 G CA -0.818 44.458 45.100 0.293 0.000 0.786 220 G HN -0.027 nan 8.290 nan 0.000 0.616 221 T N 5.006 119.593 114.554 0.056 0.000 2.853 221 T HA 0.447 4.818 4.350 0.035 0.000 0.298 221 T C -1.240 173.206 174.700 -0.423 0.000 0.978 221 T CA 0.283 62.142 62.100 -0.402 0.000 1.152 221 T CB 0.984 69.699 68.868 -0.256 0.000 0.914 221 T HN 0.643 nan 8.240 nan 0.000 0.539 222 P HA 0.278 nan 4.420 nan 0.000 0.271 222 P C -0.900 176.270 177.300 -0.217 0.000 1.218 222 P CA -0.369 62.410 63.100 -0.536 0.000 0.780 222 P CB 0.767 32.032 31.700 -0.725 0.000 0.901 223 D N -0.176 120.166 120.400 -0.097 0.000 2.732 223 D HA 0.166 4.827 4.640 0.035 0.000 0.292 223 D C 0.776 177.048 176.300 -0.048 0.000 1.135 223 D CA -0.635 53.322 54.000 -0.071 0.000 1.071 223 D CB 0.234 41.012 40.800 -0.037 0.000 1.457 223 D HN 0.108 nan 8.370 nan 0.000 0.547 224 E N -0.417 119.738 120.200 -0.075 0.000 2.265 224 E HA -0.057 4.315 4.350 0.035 0.000 0.196 224 E C 1.947 178.555 176.600 0.013 0.000 0.996 224 E CA 0.541 56.908 56.400 -0.055 0.000 0.832 224 E CB -0.087 29.566 29.700 -0.078 0.000 0.756 224 E HN 0.347 nan 8.360 nan 0.000 0.491 225 V N 1.171 121.099 119.914 0.023 0.000 2.244 225 V HA -0.217 3.924 4.120 0.035 0.000 0.244 225 V C 2.631 178.772 176.094 0.078 0.000 1.042 225 V CA 1.941 64.267 62.300 0.042 0.000 1.006 225 V CB -0.715 31.131 31.823 0.037 0.000 0.641 225 V HN 0.251 nan 8.190 nan 0.000 0.446 226 V N -4.408 115.572 119.914 0.110 0.000 2.951 226 V HA 0.018 4.159 4.120 0.035 0.000 0.255 226 V C 0.832 177.068 176.094 0.237 0.000 1.088 226 V CA 0.689 63.084 62.300 0.157 0.000 1.109 226 V CB -0.083 31.860 31.823 0.200 0.000 0.724 226 V HN 0.606 nan 8.190 nan 0.000 0.471 227 W N 2.477 123.782 121.300 0.007 0.000 2.330 227 W HA 0.601 5.282 4.660 0.035 0.000 0.286 227 W C -3.306 173.197 176.519 -0.026 0.000 1.019 227 W CA -3.411 53.942 57.345 0.013 0.000 1.485 227 W CB 0.784 30.249 29.460 0.008 0.000 1.457 227 W HN 0.122 nan 8.180 nan 0.000 0.359 228 P HA 0.218 nan 4.420 nan 0.000 0.263 228 P C 0.903 178.225 177.300 0.037 0.000 1.195 228 P CA 2.253 65.414 63.100 0.101 0.000 0.762 228 P CB 0.745 32.505 31.700 0.100 0.000 0.799 229 G N 1.939 110.672 108.800 -0.112 0.000 2.195 229 G HA2 -0.310 3.671 3.960 0.035 0.000 0.246 229 G HA3 -0.310 3.671 3.960 0.035 0.000 0.246 229 G C 0.994 175.648 174.900 -0.410 0.000 0.984 229 G CA 0.139 45.127 45.100 -0.186 0.000 0.633 229 G HN 0.506 nan 8.290 nan 0.000 0.525 230 V N 1.904 121.426 119.914 -0.652 0.000 2.407 230 V HA -0.100 4.041 4.120 0.035 0.000 0.248 230 V C 2.977 178.551 176.094 -0.866 0.000 1.055 230 V CA 3.857 65.573 62.300 -0.973 0.000 1.049 230 V CB -0.500 30.698 31.823 -1.042 0.000 0.662 230 V HN 1.113 nan 8.190 nan 0.000 0.455 231 T N -2.190 111.834 114.554 -0.883 0.000 3.118 231 T HA -0.046 4.325 4.350 0.035 0.000 0.260 231 T C 1.455 175.800 174.700 -0.591 0.000 1.139 231 T CA 1.096 62.452 62.100 -1.239 0.000 1.085 231 T CB -0.321 68.066 68.868 -0.801 0.000 0.934 231 T HN 0.702 nan 8.240 nan 0.000 0.518 232 S N 0.119 115.595 115.700 -0.374 0.000 2.568 232 S HA 0.409 4.900 4.470 0.035 0.000 0.232 232 S C 0.512 175.040 174.600 -0.119 0.000 0.975 232 S CA -0.879 57.211 58.200 -0.183 0.000 0.949 232 S CB -0.564 62.553 63.200 -0.139 0.000 0.829 232 S HN 0.440 nan 8.310 nan 0.000 0.479 233 M N 1.845 121.359 119.600 -0.142 0.000 2.242 233 M HA 0.279 4.780 4.480 0.035 0.000 0.344 233 M C -1.669 174.648 176.300 0.028 0.000 1.140 233 M CA -1.915 53.351 55.300 -0.056 0.000 1.160 233 M CB 0.266 32.808 32.600 -0.096 0.000 1.491 233 M HN -0.055 nan 8.290 nan 0.000 0.459 234 P HA -0.184 nan 4.420 nan 0.000 0.216 234 P C 0.202 177.536 177.300 0.056 0.000 1.154 234 P CA 1.479 64.604 63.100 0.042 0.000 0.865 234 P CB 0.166 31.891 31.700 0.042 0.000 0.789 235 D N -3.582 116.873 120.400 0.091 0.000 2.395 235 D HA 0.041 4.702 4.640 0.035 0.000 0.213 235 D C 0.184 176.582 176.300 0.164 0.000 1.110 235 D CA -0.277 53.788 54.000 0.108 0.000 0.835 235 D CB -0.446 40.423 40.800 0.116 0.000 0.965 235 D HN 0.219 nan 8.370 nan 0.000 0.505 236 Y N 2.257 122.564 120.300 0.013 0.000 2.425 236 Y HA 0.123 4.694 4.550 0.035 0.000 0.331 236 Y C 0.001 175.648 175.900 -0.423 0.000 1.157 236 Y CA 0.031 58.070 58.100 -0.103 0.000 1.372 236 Y CB 0.498 38.900 38.460 -0.097 0.000 1.253 236 Y HN -0.373 nan 8.280 nan 0.000 0.536 237 K N 7.560 126.898 120.400 -1.771 0.000 2.426 237 K HA 0.262 4.604 4.320 0.035 0.000 0.254 237 K C -2.344 173.443 176.600 -1.355 0.000 0.936 237 K CA -2.022 53.529 56.287 -1.226 0.000 0.801 237 K CB 1.595 33.540 32.500 -0.924 0.000 1.139 237 K HN 0.389 nan 8.250 nan 0.000 0.424 238 P HA -0.181 nan 4.420 nan 0.000 0.220 238 P C 1.019 178.176 177.300 -0.240 0.000 1.144 238 P CA 1.242 64.208 63.100 -0.222 0.000 0.800 238 P CB 0.245 31.911 31.700 -0.057 0.000 0.772 239 S N -2.560 112.974 115.700 -0.276 0.000 2.561 239 S HA -0.017 4.474 4.470 0.035 0.000 0.225 239 S C 0.640 175.227 174.600 -0.023 0.000 0.977 239 S CA -0.201 57.921 58.200 -0.129 0.000 0.926 239 S CB -1.122 62.030 63.200 -0.079 0.000 0.769 239 S HN -0.147 nan 8.310 nan 0.000 0.533 240 F N 3.802 123.666 119.950 -0.143 0.000 2.623 240 F HA 0.314 4.864 4.527 0.038 0.000 0.383 240 F C -1.952 173.669 175.800 -0.300 0.000 1.077 240 F CA -2.646 55.289 58.000 -0.107 0.000 1.268 240 F CB -0.866 38.116 39.000 -0.029 0.000 1.053 240 F HN 0.081 nan 8.300 nan 0.000 0.571 241 P HA 0.033 nan 4.420 nan 0.000 0.268 241 P C -0.775 176.063 177.300 -0.770 0.000 1.208 241 P CA -0.058 62.568 63.100 -0.790 0.000 0.777 241 P CB 0.439 31.235 31.700 -1.507 0.000 0.875 242 K N 2.309 122.336 120.400 -0.621 0.000 2.354 242 K HA 0.225 4.566 4.320 0.035 0.000 0.257 242 K C -0.629 175.774 176.600 -0.328 0.000 1.062 242 K CA -0.289 55.790 56.287 -0.347 0.000 0.971 242 K CB 0.681 33.067 32.500 -0.190 0.000 1.305 242 K HN 0.488 nan 8.250 nan 0.000 0.449 243 W N 1.240 122.511 121.300 -0.047 0.000 2.381 243 W HA 0.382 5.067 4.660 0.042 0.000 0.329 243 W C 0.453 176.977 176.519 0.009 0.000 1.157 243 W CA -1.043 56.293 57.345 -0.014 0.000 1.240 243 W CB 1.204 30.668 29.460 0.006 0.000 1.199 243 W HN 0.458 nan 8.180 nan 0.000 0.579 244 A N 3.228 126.201 122.820 0.256 0.000 2.371 244 A HA 0.388 4.729 4.320 0.035 0.000 0.257 244 A C 0.286 177.977 177.584 0.179 0.000 1.089 244 A CA -0.514 51.625 52.037 0.170 0.000 0.794 244 A CB 0.341 19.414 19.000 0.122 0.000 1.029 244 A HN 0.690 nan 8.150 nan 0.000 0.488 245 R N 1.089 121.686 120.500 0.161 0.000 2.543 245 R HA 0.195 4.556 4.340 0.035 0.000 0.277 245 R C -0.340 176.032 176.300 0.120 0.000 1.074 245 R CA 0.138 56.337 56.100 0.166 0.000 1.076 245 R CB 0.295 30.710 30.300 0.192 0.000 0.993 245 R HN 0.843 nan 8.270 nan 0.000 0.459 246 Q N 1.948 121.802 119.800 0.090 0.000 2.222 246 Q HA 0.151 4.512 4.340 0.035 0.000 0.252 246 Q C -0.858 175.177 176.000 0.058 0.000 0.926 246 Q CA -0.737 55.090 55.803 0.041 0.000 0.899 246 Q CB 1.584 30.309 28.738 -0.022 0.000 1.250 246 Q HN 0.567 nan 8.270 nan 0.000 0.441 247 D N 1.242 121.677 120.400 0.058 0.000 2.414 247 D HA -0.024 4.637 4.640 0.035 0.000 0.242 247 D C 0.348 176.695 176.300 0.077 0.000 1.129 247 D CA 0.424 54.488 54.000 0.107 0.000 0.885 247 D CB 0.657 41.500 40.800 0.072 0.000 1.198 247 D HN 0.531 nan 8.370 nan 0.000 0.437 248 F N 0.862 120.784 119.950 -0.048 0.000 2.365 248 F HA -0.200 4.350 4.527 0.038 0.000 0.300 248 F C 2.716 178.457 175.800 -0.098 0.000 1.090 248 F CA 0.718 58.664 58.000 -0.089 0.000 1.408 248 F CB 0.112 39.047 39.000 -0.107 0.000 1.060 248 F HN 0.325 nan 8.300 nan 0.000 0.534 249 S N -0.035 115.713 115.700 0.079 0.000 2.419 249 S HA -0.260 4.231 4.470 0.035 0.000 0.233 249 S C 1.888 176.464 174.600 -0.040 0.000 1.016 249 S CA 1.308 59.515 58.200 0.012 0.000 0.974 249 S CB -0.452 62.758 63.200 0.016 0.000 0.786 249 S HN 0.508 nan 8.310 nan 0.000 0.492 250 K N 0.903 121.269 120.400 -0.058 0.000 2.243 250 K HA 0.136 4.477 4.320 0.035 0.000 0.201 250 K C 1.690 178.200 176.600 -0.150 0.000 1.051 250 K CA 0.835 57.068 56.287 -0.089 0.000 0.970 250 K CB -0.029 32.427 32.500 -0.073 0.000 0.755 250 K HN 0.301 nan 8.250 nan 0.000 0.465 251 V N 1.002 120.783 119.914 -0.222 0.000 2.488 251 V HA -0.068 4.073 4.120 0.035 0.000 0.246 251 V C 1.116 177.024 176.094 -0.310 0.000 1.046 251 V CA 1.149 63.252 62.300 -0.329 0.000 1.053 251 V CB 0.710 32.195 31.823 -0.564 0.000 0.679 251 V HN 0.343 nan 8.190 nan 0.000 0.458 252 V N -1.550 118.212 119.914 -0.252 0.000 2.502 252 V HA 0.492 4.633 4.120 0.035 0.000 0.261 252 V C -2.901 173.097 176.094 -0.160 0.000 0.996 252 V CA -1.907 60.252 62.300 -0.235 0.000 1.095 252 V CB 0.505 32.147 31.823 -0.302 0.000 1.325 252 V HN 0.236 nan 8.190 nan 0.000 0.574 253 P HA 0.491 nan 4.420 nan 0.000 0.284 253 P C -2.630 174.617 177.300 -0.088 0.000 1.253 253 P CA -1.476 61.571 63.100 -0.089 0.000 0.800 253 P CB 1.216 32.872 31.700 -0.074 0.000 0.961 254 P HA 0.285 nan 4.420 nan 0.000 0.201 254 P C -0.694 176.587 177.300 -0.032 0.000 1.874 254 P CA -0.667 62.408 63.100 -0.042 0.000 1.041 254 P CB 0.133 31.817 31.700 -0.026 0.000 1.827 255 L N 2.792 123.977 121.223 -0.063 0.000 2.367 255 L HA 0.213 4.574 4.340 0.035 0.000 0.275 255 L C 0.567 177.427 176.870 -0.016 0.000 1.129 255 L CA 0.177 54.984 54.840 -0.055 0.000 0.839 255 L CB 0.102 42.055 42.059 -0.176 0.000 1.133 255 L HN 0.196 nan 8.230 nan 0.000 0.453 256 D N 1.886 122.313 120.400 0.045 0.000 2.384 256 D HA -0.005 4.656 4.640 0.035 0.000 0.244 256 D C 0.785 177.105 176.300 0.032 0.000 1.251 256 D CA -0.186 53.846 54.000 0.055 0.000 0.961 256 D CB 0.453 41.311 40.800 0.098 0.000 1.116 256 D HN 0.565 nan 8.370 nan 0.000 0.484 257 E N -0.574 119.649 120.200 0.038 0.000 2.110 257 E HA -0.186 4.185 4.350 0.035 0.000 0.193 257 E C 1.129 177.751 176.600 0.038 0.000 0.988 257 E CA 1.377 57.791 56.400 0.023 0.000 0.804 257 E CB -0.242 29.475 29.700 0.028 0.000 0.745 257 E HN 0.443 nan 8.360 nan 0.000 0.458 258 D N -0.754 119.712 120.400 0.109 0.000 2.097 258 D HA -0.123 4.538 4.640 0.035 0.000 0.195 258 D C 1.838 178.117 176.300 -0.036 0.000 0.989 258 D CA 1.532 55.655 54.000 0.206 0.000 0.827 258 D CB -0.607 40.404 40.800 0.352 0.000 0.966 258 D HN 0.387 nan 8.370 nan 0.000 0.456 259 G N 0.644 109.318 108.800 -0.210 0.000 2.408 259 G HA2 -0.247 3.735 3.960 0.035 0.000 0.217 259 G HA3 -0.247 3.735 3.960 0.035 0.000 0.217 259 G C 1.757 176.402 174.900 -0.426 0.000 1.150 259 G CA 0.229 44.863 45.100 -0.775 0.000 0.776 259 G HN 0.204 nan 8.290 nan 0.000 0.542 260 R N 0.226 120.583 120.500 -0.239 0.000 2.075 260 R HA -0.034 4.327 4.340 0.035 0.000 0.232 260 R C 2.914 179.042 176.300 -0.286 0.000 1.126 260 R CA 1.327 57.318 56.100 -0.183 0.000 0.963 260 R CB -0.468 29.785 30.300 -0.078 0.000 0.858 260 R HN 0.412 nan 8.270 nan 0.000 0.435 261 S N 1.074 116.655 115.700 -0.200 0.000 2.356 261 S HA -0.143 4.349 4.470 0.035 0.000 0.223 261 S C 1.940 176.413 174.600 -0.213 0.000 1.032 261 S CA 1.154 59.270 58.200 -0.139 0.000 1.005 261 S CB -0.199 63.058 63.200 0.096 0.000 0.867 261 S HN 0.230 nan 8.310 nan 0.000 0.449 262 L N 1.373 122.330 121.223 -0.443 0.000 2.017 262 L HA 0.044 4.405 4.340 0.035 0.000 0.208 262 L C 2.198 178.903 176.870 -0.276 0.000 1.073 262 L CA 1.814 56.305 54.840 -0.582 0.000 0.745 262 L CB -0.960 40.539 42.059 -0.933 0.000 0.894 262 L HN 0.465 nan 8.230 nan 0.000 0.432 263 L N -0.503 120.590 121.223 -0.216 0.000 2.046 263 L HA -0.179 4.182 4.340 0.035 0.000 0.208 263 L C 2.771 179.506 176.870 -0.225 0.000 1.077 263 L CA 2.143 56.920 54.840 -0.105 0.000 0.747 263 L CB -0.935 41.068 42.059 -0.093 0.000 0.896 263 L HN 0.615 nan 8.230 nan 0.000 0.432 264 S N -1.478 113.896 115.700 -0.544 0.000 2.399 264 S HA -0.256 4.236 4.470 0.035 0.000 0.231 264 S C 1.849 176.035 174.600 -0.690 0.000 1.022 264 S CA 1.300 58.998 58.200 -0.838 0.000 0.983 264 S CB -0.678 61.840 63.200 -1.138 0.000 0.803 264 S HN 0.694 nan 8.310 nan 0.000 0.480 265 Q N 0.185 119.699 119.800 -0.477 0.000 2.230 265 Q HA 0.168 4.529 4.340 0.035 0.000 0.202 265 Q C 2.131 178.032 176.000 -0.166 0.000 0.963 265 Q CA 1.116 56.706 55.803 -0.355 0.000 0.866 265 Q CB -0.293 28.429 28.738 -0.027 0.000 0.931 265 Q HN 0.637 nan 8.270 nan 0.000 0.452 266 M N -0.075 119.446 119.600 -0.131 0.000 2.492 266 M HA -0.027 4.474 4.480 0.035 0.000 0.262 266 M C 1.049 177.312 176.300 -0.061 0.000 1.090 266 M CA 0.973 56.253 55.300 -0.034 0.000 1.110 266 M CB 0.382 32.974 32.600 -0.014 0.000 1.407 266 M HN 0.120 nan 8.290 nan 0.000 0.470 267 L N -1.475 119.644 121.223 -0.172 0.000 2.965 267 L HA 0.226 4.587 4.340 0.035 0.000 0.254 267 L C -0.137 176.755 176.870 0.036 0.000 1.220 267 L CA -0.428 54.284 54.840 -0.213 0.000 1.023 267 L CB -0.485 41.373 42.059 -0.335 0.000 1.355 267 L HN 0.175 nan 8.230 nan 0.000 0.545 268 H N -1.317 117.805 119.070 0.088 0.000 2.897 268 H HA -0.053 4.525 4.556 0.037 0.000 0.347 268 H C 0.520 175.866 175.328 0.030 0.000 1.068 268 H CA 0.123 56.203 56.048 0.054 0.000 1.426 268 H CB 0.970 30.749 29.762 0.028 0.000 1.410 268 H HN 0.022 nan 8.280 nan 0.000 0.597 269 Y N 0.570 120.938 120.300 0.113 0.000 2.114 269 Y HA -0.189 4.383 4.550 0.037 0.000 0.284 269 Y C 1.390 176.633 175.900 -1.095 0.000 1.143 269 Y CA 1.383 59.292 58.100 -0.318 0.000 1.135 269 Y CB -0.022 38.392 38.460 -0.076 0.000 0.980 269 Y HN 0.647 nan 8.280 nan 0.000 0.499 270 D N 0.595 120.574 120.400 -0.702 0.000 2.358 270 D HA 0.019 4.680 4.640 0.035 0.000 0.258 270 D C -1.927 174.158 176.300 -0.359 0.000 1.223 270 D CA -1.847 51.647 54.000 -0.844 0.000 0.886 270 D CB 1.230 41.845 40.800 -0.309 0.000 1.120 270 D HN 0.035 nan 8.370 nan 0.000 0.482 271 P HA -0.110 nan 4.420 nan 0.000 0.219 271 P C 0.423 177.732 177.300 0.014 0.000 1.146 271 P CA 1.146 64.218 63.100 -0.046 0.000 0.808 271 P CB 0.219 31.944 31.700 0.042 0.000 0.779 272 N N -0.825 117.882 118.700 0.012 0.000 2.409 272 N HA -0.047 4.714 4.740 0.035 0.000 0.179 272 N C 1.422 176.941 175.510 0.015 0.000 1.032 272 N CA 0.705 53.773 53.050 0.031 0.000 0.898 272 N CB -0.244 38.271 38.487 0.046 0.000 0.971 272 N HN 0.205 nan 8.380 nan 0.000 0.441 273 K N 0.319 120.707 120.400 -0.020 0.000 2.323 273 K HA 0.087 4.428 4.320 0.035 0.000 0.197 273 K C 0.508 177.150 176.600 0.070 0.000 1.043 273 K CA -0.089 56.166 56.287 -0.054 0.000 0.997 273 K CB 0.336 32.705 32.500 -0.219 0.000 0.807 273 K HN 0.080 nan 8.250 nan 0.000 0.497 274 R N 2.149 122.724 120.500 0.125 0.000 2.522 274 R HA 0.071 4.432 4.340 0.035 0.000 0.284 274 R C -0.033 176.370 176.300 0.171 0.000 1.032 274 R CA -0.047 56.177 56.100 0.207 0.000 1.049 274 R CB 0.213 30.616 30.300 0.171 0.000 0.956 274 R HN 0.087 nan 8.270 nan 0.000 0.422 275 I N 3.437 124.117 120.570 0.183 0.000 2.752 275 I HA -0.094 4.097 4.170 0.035 0.000 0.287 275 I C 0.349 176.552 176.117 0.143 0.000 1.188 275 I CA 0.559 61.952 61.300 0.154 0.000 1.427 275 I CB 0.727 38.818 38.000 0.152 0.000 1.365 275 I HN 0.796 nan 8.210 nan 0.000 0.585 276 S N 5.776 121.556 115.700 0.132 0.000 2.632 276 S HA 0.430 4.922 4.470 0.035 0.000 0.267 276 S C 1.054 175.743 174.600 0.148 0.000 1.276 276 S CA -0.218 58.065 58.200 0.138 0.000 0.998 276 S CB 1.632 64.900 63.200 0.114 0.000 0.953 276 S HN 0.812 nan 8.310 nan 0.000 0.547 277 A N 1.379 124.301 122.820 0.170 0.000 1.902 277 A HA -0.096 4.245 4.320 0.035 0.000 0.217 277 A C 2.167 179.793 177.584 0.071 0.000 1.181 277 A CA 1.802 53.910 52.037 0.118 0.000 0.623 277 A CB -0.965 18.094 19.000 0.099 0.000 0.818 277 A HN 0.951 nan 8.150 nan 0.000 0.443 278 K N -0.392 120.053 120.400 0.076 0.000 2.057 278 K HA -0.104 4.238 4.320 0.035 0.000 0.207 278 K C 2.133 178.783 176.600 0.082 0.000 1.049 278 K CA 1.287 57.607 56.287 0.055 0.000 0.931 278 K CB -0.317 32.216 32.500 0.055 0.000 0.714 278 K HN 0.375 nan 8.250 nan 0.000 0.440 279 A N 0.853 123.737 122.820 0.107 0.000 1.930 279 A HA -0.033 4.308 4.320 0.035 0.000 0.217 279 A C 2.285 179.983 177.584 0.190 0.000 1.175 279 A CA 1.613 53.728 52.037 0.131 0.000 0.627 279 A CB -0.682 18.393 19.000 0.125 0.000 0.815 279 A HN 0.468 nan 8.150 nan 0.000 0.443 280 A N -0.108 122.831 122.820 0.199 0.000 1.940 280 A HA -0.067 4.274 4.320 0.035 0.000 0.219 280 A C 2.090 179.912 177.584 0.396 0.000 1.176 280 A CA 1.483 53.693 52.037 0.287 0.000 0.631 280 A CB -0.609 18.526 19.000 0.225 0.000 0.814 280 A HN 0.479 nan 8.150 nan 0.000 0.446 281 L N -1.078 120.264 121.223 0.197 0.000 2.191 281 L HA -0.155 4.206 4.340 0.035 0.000 0.212 281 L C 2.735 179.799 176.870 0.324 0.000 1.103 281 L CA 0.903 55.812 54.840 0.116 0.000 0.769 281 L CB -0.297 41.718 42.059 -0.074 0.000 0.908 281 L HN 0.437 nan 8.230 nan 0.000 0.438 282 A N -2.309 120.682 122.820 0.286 0.000 2.218 282 A HA -0.053 4.288 4.320 0.035 0.000 0.209 282 A C 0.990 178.746 177.584 0.287 0.000 1.168 282 A CA -0.109 52.078 52.037 0.250 0.000 0.804 282 A CB -0.545 18.548 19.000 0.156 0.000 0.834 282 A HN 0.303 nan 8.150 nan 0.000 0.482 283 H N 0.773 120.029 119.070 0.309 0.000 2.897 283 H HA 0.062 4.640 4.556 0.037 0.000 0.347 283 H C -1.697 173.756 175.328 0.209 0.000 1.068 283 H CA -1.014 55.176 56.048 0.236 0.000 1.426 283 H CB 1.021 30.920 29.762 0.229 0.000 1.410 283 H HN 0.007 nan 8.280 nan 0.000 0.597 284 P HA -0.182 nan 4.420 nan 0.000 0.218 284 P C 1.489 178.918 177.300 0.216 0.000 1.146 284 P CA 1.081 64.242 63.100 0.102 0.000 0.813 284 P CB -0.269 31.415 31.700 -0.028 0.000 0.778 285 F N -0.948 119.125 119.950 0.205 0.000 2.192 285 F HA -0.200 4.347 4.527 0.033 0.000 0.301 285 F C 1.208 176.805 175.800 -0.338 0.000 1.079 285 F CA 1.208 59.098 58.000 -0.184 0.000 1.303 285 F CB -0.213 38.473 39.000 -0.524 0.000 1.024 285 F HN -0.176 nan 8.300 nan 0.000 0.494 286 F N -0.105 119.862 119.950 0.029 0.000 2.660 286 F HA 0.122 4.669 4.527 0.033 0.000 0.302 286 F C 2.055 177.730 175.800 -0.208 0.000 1.103 286 F CA -0.028 57.860 58.000 -0.187 0.000 1.340 286 F CB -0.907 38.072 39.000 -0.035 0.000 1.048 286 F HN 0.049 nan 8.300 nan 0.000 0.551 287 Q N 0.957 120.756 119.800 -0.002 0.000 2.170 287 Q HA -0.190 4.171 4.340 0.035 0.000 0.203 287 Q C 0.804 176.755 176.000 -0.082 0.000 0.976 287 Q CA 1.773 57.562 55.803 -0.023 0.000 0.858 287 Q CB -0.029 28.703 28.738 -0.009 0.000 0.907 287 Q HN 0.473 nan 8.270 nan 0.000 0.433 288 D N -0.624 119.696 120.400 -0.133 0.000 2.525 288 D HA 0.031 4.692 4.640 0.035 0.000 0.229 288 D C 0.135 176.326 176.300 -0.182 0.000 1.202 288 D CA -0.294 53.623 54.000 -0.139 0.000 0.828 288 D CB -0.124 40.602 40.800 -0.124 0.000 1.008 288 D HN -0.053 nan 8.370 nan 0.000 0.493 289 V N 1.272 121.047 119.914 -0.232 0.000 2.740 289 V HA 0.423 4.564 4.120 0.035 0.000 0.303 289 V C 0.344 176.302 176.094 -0.227 0.000 1.054 289 V CA 0.796 62.927 62.300 -0.280 0.000 1.106 289 V CB 0.902 32.422 31.823 -0.505 0.000 0.957 289 V HN 0.620 nan 8.190 nan 0.000 0.486 290 T N 3.141 117.594 114.554 -0.168 0.000 2.804 290 T HA 0.481 4.852 4.350 0.035 0.000 0.290 290 T C -0.665 173.992 174.700 -0.072 0.000 1.099 290 T CA -0.876 61.159 62.100 -0.109 0.000 1.011 290 T CB 1.646 70.463 68.868 -0.084 0.000 1.291 290 T HN 0.654 nan 8.240 nan 0.000 0.523 291 K N 1.921 122.296 120.400 -0.042 0.000 2.562 291 K HA 0.441 4.783 4.320 0.035 0.000 0.206 291 K C -2.618 173.966 176.600 -0.026 0.000 1.033 291 K CA -1.718 54.560 56.287 -0.016 0.000 1.029 291 K CB 0.359 32.866 32.500 0.012 0.000 1.393 291 K HN 0.419 nan 8.250 nan 0.000 0.539 292 P HA 0.009 nan 4.420 nan 0.000 0.274 292 P C -0.701 176.580 177.300 -0.031 0.000 1.237 292 P CA -0.694 62.381 63.100 -0.043 0.000 0.793 292 P CB 0.743 32.407 31.700 -0.061 0.000 0.977 293 V N -0.885 119.024 119.914 -0.009 0.000 2.465 293 V HA 0.553 4.694 4.120 0.035 0.000 0.279 293 V C -2.096 174.018 176.094 0.033 0.000 1.045 293 V CA -1.831 60.474 62.300 0.010 0.000 0.938 293 V CB 0.449 32.283 31.823 0.019 0.000 0.986 293 V HN 0.472 nan 8.190 nan 0.000 0.467 294 P HA 0.252 nan 4.420 nan 0.000 0.279 294 P C -0.701 176.718 177.300 0.197 0.000 1.252 294 P CA -0.358 62.809 63.100 0.110 0.000 0.811 294 P CB 0.607 32.287 31.700 -0.034 0.000 1.035 295 H N 1.951 121.136 119.070 0.191 0.000 2.969 295 H HA 0.293 4.868 4.556 0.032 0.000 0.269 295 H C -0.653 174.817 175.328 0.237 0.000 1.223 295 H CA -0.392 55.755 56.048 0.164 0.000 1.400 295 H CB -0.073 29.770 29.762 0.135 0.000 1.500 295 H HN 0.263 nan 8.280 nan 0.000 0.486 296 L N 6.053 127.274 121.223 -0.004 0.000 2.287 296 L HA 0.372 4.734 4.340 0.035 0.000 0.287 296 L C 0.002 176.802 176.870 -0.117 0.000 1.022 296 L CA -0.653 54.178 54.840 -0.015 0.000 0.814 296 L CB 1.170 43.200 42.059 -0.048 0.000 1.217 296 L HN 0.553 nan 8.230 nan 0.000 0.420 297 R N 5.205 125.663 120.500 -0.070 0.000 2.247 297 R HA 0.505 4.866 4.340 0.035 0.000 0.329 297 R C -0.668 175.635 176.300 0.005 0.000 1.014 297 R CA -0.413 55.646 56.100 -0.067 0.000 0.907 297 R CB 0.991 31.254 30.300 -0.061 0.000 1.146 297 R HN 0.524 nan 8.270 nan 0.000 0.499 298 L N 0.000 121.228 121.223 0.008 0.000 2.949 298 L HA 0.000 4.361 4.340 0.035 0.000 0.249 298 L CA 0.000 54.877 54.840 0.062 0.000 0.813 298 L CB 0.000 42.099 42.059 0.067 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502