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 2ckd_1_A DATA FIRST_RESID 8 DATA SEQUENCE WDIKTSVGTT AVMVAAARAA ETDRPDALIR DPYAKLLVTN TGAGALWEAM DATA SEQUENCE LDPSMVAKVE AIDAEAAAMV EHMRSYQAVR TNFFDTYFNN AVIDGIRQFV DATA SEQUENCE ILASGLDSRA YRLDWPTGTT VYEIDQPKVL AYKSTTLAEH GVTPTADRRE DATA SEQUENCE VPIDLRQDWP PALRSAGFDP SARTAWLAEG LLMYLPATAQ DGLFTEIGGL DATA SEQUENCE SAVGSRIAVE TSPLHGDEWR EQMQLRFRRV SDALGFEQAV DVQELIYHDE DATA SEQUENCE NRAVVADWLN RHGWRATAQS APDEMRRVGR WGDGVPMADD KDAFAEFVTA DATA SEQUENCE HRL 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 8 W HA 0.000 nan 4.660 nan 0.000 0.303 8 W C 0.000 176.463 176.519 -0.093 0.000 1.175 8 W CA 0.000 57.279 57.345 -0.111 0.000 1.226 8 W CB 0.000 29.354 29.460 -0.176 0.000 1.126 9 D N 1.231 121.638 120.400 0.011 0.000 2.837 9 D HA -0.192 4.443 4.640 -0.007 0.000 0.230 9 D C -0.254 175.775 176.300 -0.452 0.000 1.152 9 D CA 1.311 55.211 54.000 -0.167 0.000 0.736 9 D CB -1.324 39.432 40.800 -0.074 0.000 1.084 9 D HN 0.201 nan 8.370 nan 0.000 0.429 10 I N 0.702 120.706 120.570 -0.944 0.000 2.382 10 I HA 0.159 4.324 4.170 -0.007 0.000 0.285 10 I C 1.153 176.785 176.117 -0.809 0.000 1.007 10 I CA -0.469 60.176 61.300 -1.092 0.000 1.142 10 I CB 1.722 38.643 38.000 -1.799 0.000 1.289 10 I HN -0.177 nan 8.210 nan 0.000 0.453 11 K N 4.259 124.414 120.400 -0.408 0.000 2.478 11 K HA 0.154 4.469 4.320 -0.007 0.000 0.205 11 K C 0.606 177.121 176.600 -0.143 0.000 1.033 11 K CA -0.072 56.092 56.287 -0.206 0.000 1.091 11 K CB 0.516 32.945 32.500 -0.119 0.000 0.844 11 K HN 0.772 nan 8.250 nan 0.000 0.507 12 T N -3.204 111.242 114.554 -0.181 0.000 2.770 12 T HA 0.114 4.459 4.350 -0.007 0.000 0.281 12 T C 1.155 175.809 174.700 -0.077 0.000 0.981 12 T CA -0.411 61.620 62.100 -0.116 0.000 0.955 12 T CB 1.537 70.334 68.868 -0.119 0.000 1.060 12 T HN -0.137 nan 8.240 nan 0.000 0.531 13 S N -0.897 114.757 115.700 -0.075 0.000 2.406 13 S HA 0.002 4.468 4.470 -0.007 0.000 0.224 13 S C 2.094 176.637 174.600 -0.094 0.000 1.030 13 S CA 0.546 58.695 58.200 -0.085 0.000 0.958 13 S CB -0.627 62.495 63.200 -0.130 0.000 0.811 13 S HN 0.533 nan 8.310 nan 0.000 0.489 14 V N 1.766 121.626 119.914 -0.090 0.000 2.332 14 V HA -0.153 3.963 4.120 -0.007 0.000 0.248 14 V C 2.600 178.713 176.094 0.032 0.000 1.055 14 V CA 1.895 64.167 62.300 -0.047 0.000 1.038 14 V CB -1.603 30.204 31.823 -0.027 0.000 0.651 14 V HN 0.562 nan 8.190 nan 0.000 0.450 15 G N 0.182 108.998 108.800 0.026 0.000 2.628 15 G HA2 -0.330 3.625 3.960 -0.007 0.000 0.217 15 G HA3 -0.330 3.625 3.960 -0.007 0.000 0.217 15 G C 1.679 176.759 174.900 0.300 0.000 1.240 15 G CA 1.927 47.121 45.100 0.157 0.000 0.792 15 G HN 0.461 nan 8.290 nan 0.000 0.593 16 T N 0.644 115.307 114.554 0.182 0.000 2.684 16 T HA -0.137 4.208 4.350 -0.007 0.000 0.267 16 T C 2.588 177.321 174.700 0.056 0.000 1.036 16 T CA 1.931 64.137 62.100 0.177 0.000 1.148 16 T CB -0.690 68.272 68.868 0.156 0.000 0.863 16 T HN 0.316 nan 8.240 nan 0.000 0.436 17 T N 1.943 116.502 114.554 0.008 0.000 2.746 17 T HA -0.039 4.307 4.350 -0.007 0.000 0.267 17 T C 2.415 177.096 174.700 -0.031 0.000 1.039 17 T CA 1.169 63.246 62.100 -0.037 0.000 1.142 17 T CB -0.650 68.199 68.868 -0.032 0.000 0.866 17 T HN 0.446 nan 8.240 nan 0.000 0.444 18 A N 0.976 123.819 122.820 0.038 0.000 1.903 18 A HA -0.130 4.185 4.320 -0.007 0.000 0.219 18 A C 2.584 180.158 177.584 -0.015 0.000 1.191 18 A CA 1.798 53.870 52.037 0.058 0.000 0.638 18 A CB -1.150 17.940 19.000 0.149 0.000 0.823 18 A HN 0.374 nan 8.150 nan 0.000 0.451 19 V N -0.516 119.369 119.914 -0.048 0.000 2.358 19 V HA -0.281 3.834 4.120 -0.007 0.000 0.246 19 V C 2.565 178.470 176.094 -0.314 0.000 1.047 19 V CA 2.212 64.418 62.300 -0.156 0.000 1.035 19 V CB -0.587 31.161 31.823 -0.125 0.000 0.658 19 V HN 0.709 nan 8.190 nan 0.000 0.452 20 M N 0.430 119.711 119.600 -0.532 0.000 2.132 20 M HA -0.135 4.341 4.480 -0.007 0.000 0.263 20 M C 2.180 178.202 176.300 -0.464 0.000 1.065 20 M CA 2.339 57.038 55.300 -1.003 0.000 1.122 20 M CB -0.056 31.787 32.600 -1.262 0.000 1.365 20 M HN 0.369 nan 8.290 nan 0.000 0.411 21 V N -1.578 118.199 119.914 -0.229 0.000 2.548 21 V HA -0.016 4.100 4.120 -0.007 0.000 0.249 21 V C 2.253 178.310 176.094 -0.062 0.000 1.055 21 V CA 1.462 63.711 62.300 -0.086 0.000 1.065 21 V CB -1.876 29.947 31.823 -0.000 0.000 0.681 21 V HN 0.455 nan 8.190 nan 0.000 0.462 22 A N 0.934 123.711 122.820 -0.071 0.000 1.898 22 A HA 0.123 4.438 4.320 -0.007 0.000 0.216 22 A C 2.540 180.097 177.584 -0.046 0.000 1.181 22 A CA 2.138 54.152 52.037 -0.039 0.000 0.620 22 A CB -1.145 17.836 19.000 -0.031 0.000 0.819 22 A HN 0.988 nan 8.150 nan 0.000 0.442 23 A N -0.048 122.727 122.820 -0.075 0.000 1.948 23 A HA 0.038 4.354 4.320 -0.007 0.000 0.220 23 A C 2.443 180.018 177.584 -0.015 0.000 1.177 23 A CA 2.347 54.364 52.037 -0.034 0.000 0.636 23 A CB -0.903 18.096 19.000 -0.002 0.000 0.815 23 A HN 1.073 nan 8.150 nan 0.000 0.449 24 A N -0.638 122.165 122.820 -0.029 0.000 1.929 24 A HA -0.067 4.249 4.320 -0.007 0.000 0.216 24 A C 2.250 179.837 177.584 0.005 0.000 1.176 24 A CA 1.235 53.275 52.037 0.005 0.000 0.628 24 A CB -0.374 18.638 19.000 0.020 0.000 0.816 24 A HN 0.547 nan 8.150 nan 0.000 0.444 25 R N -0.422 120.074 120.500 -0.006 0.000 2.066 25 R HA -0.057 4.279 4.340 -0.007 0.000 0.232 25 R C 2.527 178.818 176.300 -0.014 0.000 1.131 25 R CA 1.173 57.269 56.100 -0.007 0.000 0.955 25 R CB -0.559 29.739 30.300 -0.004 0.000 0.851 25 R HN 0.478 nan 8.270 nan 0.000 0.432 26 A N 1.507 124.316 122.820 -0.018 0.000 1.927 26 A HA -0.231 4.084 4.320 -0.007 0.000 0.220 26 A C 2.379 179.953 177.584 -0.017 0.000 1.185 26 A CA 2.059 54.081 52.037 -0.025 0.000 0.639 26 A CB -0.682 18.303 19.000 -0.024 0.000 0.820 26 A HN 0.448 nan 8.150 nan 0.000 0.451 27 A N -0.681 122.136 122.820 -0.004 0.000 1.898 27 A HA -0.077 4.238 4.320 -0.007 0.000 0.216 27 A C 1.969 179.555 177.584 0.002 0.000 1.181 27 A CA 1.983 54.022 52.037 0.004 0.000 0.620 27 A CB -0.436 18.575 19.000 0.018 0.000 0.819 27 A HN 0.544 nan 8.150 nan 0.000 0.442 28 E N -0.264 119.937 120.200 0.002 0.000 2.153 28 E HA -0.109 4.236 4.350 -0.007 0.000 0.194 28 E C 1.926 178.519 176.600 -0.012 0.000 0.988 28 E CA 1.876 58.276 56.400 -0.000 0.000 0.811 28 E CB -0.533 29.168 29.700 0.001 0.000 0.746 28 E HN 0.479 nan 8.360 nan 0.000 0.466 29 T N 0.560 115.100 114.554 -0.022 0.000 2.746 29 T HA -0.112 4.233 4.350 -0.007 0.000 0.267 29 T C 0.742 175.421 174.700 -0.036 0.000 1.039 29 T CA 1.448 63.525 62.100 -0.037 0.000 1.142 29 T CB -0.333 68.501 68.868 -0.056 0.000 0.866 29 T HN 0.156 nan 8.240 nan 0.000 0.444 30 D N 0.972 121.355 120.400 -0.029 0.000 2.352 30 D HA 0.069 4.705 4.640 -0.007 0.000 0.232 30 D C 0.689 176.979 176.300 -0.017 0.000 1.055 30 D CA 0.294 54.279 54.000 -0.025 0.000 0.891 30 D CB 0.003 40.791 40.800 -0.020 0.000 0.897 30 D HN 0.355 nan 8.370 nan 0.000 0.529 31 R N 0.611 121.102 120.500 -0.014 0.000 2.457 31 R HA 0.217 4.552 4.340 -0.007 0.000 0.284 31 R C -1.282 175.012 176.300 -0.010 0.000 1.024 31 R CA -1.403 54.692 56.100 -0.008 0.000 1.025 31 R CB 0.758 31.056 30.300 -0.003 0.000 1.063 31 R HN -0.083 nan 8.270 nan 0.000 0.493 32 P HA -0.175 nan 4.420 nan 0.000 0.216 32 P C -0.211 177.084 177.300 -0.008 0.000 1.150 32 P CA 1.508 64.604 63.100 -0.008 0.000 0.843 32 P CB 0.290 31.987 31.700 -0.004 0.000 0.787 33 D N -0.834 119.563 120.400 -0.005 0.000 2.772 33 D HA 0.293 4.929 4.640 -0.007 0.000 0.272 33 D C 0.099 176.397 176.300 -0.004 0.000 1.314 33 D CA -0.402 53.595 54.000 -0.004 0.000 0.835 33 D CB 0.137 40.937 40.800 0.000 0.000 1.080 33 D HN 0.035 nan 8.370 nan 0.000 0.482 34 A N 0.946 123.761 122.820 -0.008 0.000 2.610 34 A HA -0.163 4.153 4.320 -0.007 0.000 0.250 34 A C 1.502 179.081 177.584 -0.008 0.000 0.978 34 A CA 0.089 52.120 52.037 -0.010 0.000 0.827 34 A CB 0.149 19.138 19.000 -0.019 0.000 0.867 34 A HN 0.383 nan 8.150 nan 0.000 0.495 35 L N 2.984 124.205 121.223 -0.004 0.000 2.131 35 L HA 0.069 4.404 4.340 -0.007 0.000 0.210 35 L C 0.676 177.540 176.870 -0.011 0.000 1.092 35 L CA 2.180 57.017 54.840 -0.004 0.000 0.759 35 L CB -0.372 41.689 42.059 0.003 0.000 0.903 35 L HN 0.821 nan 8.230 nan 0.000 0.435 36 I N -3.738 116.823 120.570 -0.015 0.000 2.969 36 I HA 0.518 4.684 4.170 -0.007 0.000 0.307 36 I C -0.904 175.196 176.117 -0.029 0.000 1.149 36 I CA -0.896 60.392 61.300 -0.020 0.000 1.008 36 I CB 2.000 39.991 38.000 -0.015 0.000 1.232 36 I HN -0.231 nan 8.210 nan 0.000 0.435 37 R N 1.866 122.343 120.500 -0.039 0.000 2.476 37 R HA 0.399 4.735 4.340 -0.007 0.000 0.305 37 R C -1.557 174.698 176.300 -0.076 0.000 0.965 37 R CA -0.678 55.386 56.100 -0.061 0.000 0.867 37 R CB 1.745 32.002 30.300 -0.072 0.000 1.176 37 R HN 0.693 nan 8.270 nan 0.000 0.447 38 D N 4.458 124.806 120.400 -0.086 0.000 2.477 38 D HA 0.237 4.872 4.640 -0.007 0.000 0.239 38 D C -1.776 174.388 176.300 -0.227 0.000 1.102 38 D CA -2.355 51.582 54.000 -0.104 0.000 0.901 38 D CB 1.723 42.506 40.800 -0.028 0.000 1.026 38 D HN 0.139 nan 8.370 nan 0.000 0.515 39 P HA -0.094 nan 4.420 nan 0.000 0.224 39 P C 0.229 177.161 177.300 -0.613 0.000 1.142 39 P CA 1.121 63.847 63.100 -0.623 0.000 0.778 39 P CB -0.012 31.116 31.700 -0.953 0.000 0.764 40 Y N -2.698 117.573 120.300 -0.049 0.000 2.430 40 Y HA 0.399 4.944 4.550 -0.008 0.000 0.248 40 Y C 2.330 178.176 175.900 -0.089 0.000 1.108 40 Y CA -0.027 58.020 58.100 -0.089 0.000 1.264 40 Y CB -0.606 37.779 38.460 -0.124 0.000 1.172 40 Y HN -0.151 nan 8.280 nan 0.000 0.520 41 A N 1.329 124.161 122.820 0.020 0.000 1.873 41 A HA -0.256 4.060 4.320 -0.007 0.000 0.218 41 A C 2.246 179.816 177.584 -0.023 0.000 1.193 41 A CA 1.994 54.031 52.037 0.001 0.000 0.629 41 A CB -0.503 18.490 19.000 -0.012 0.000 0.826 41 A HN 0.321 nan 8.150 nan 0.000 0.447 42 K N -0.771 119.606 120.400 -0.039 0.000 2.103 42 K HA -0.180 4.136 4.320 -0.007 0.000 0.207 42 K C 1.942 178.507 176.600 -0.058 0.000 1.048 42 K CA 1.764 58.024 56.287 -0.045 0.000 0.930 42 K CB -0.305 32.165 32.500 -0.049 0.000 0.716 42 K HN 0.429 nan 8.250 nan 0.000 0.444 43 L N 1.200 122.382 121.223 -0.068 0.000 2.044 43 L HA -0.080 4.256 4.340 -0.007 0.000 0.205 43 L C 2.024 178.834 176.870 -0.100 0.000 1.075 43 L CA 1.341 56.104 54.840 -0.127 0.000 0.747 43 L CB -0.473 41.474 42.059 -0.188 0.000 0.903 43 L HN 0.122 nan 8.230 nan 0.000 0.435 44 L N -1.192 119.993 121.223 -0.064 0.000 2.081 44 L HA -0.230 4.106 4.340 -0.007 0.000 0.212 44 L C 2.406 179.270 176.870 -0.010 0.000 1.080 44 L CA 1.152 55.989 54.840 -0.005 0.000 0.754 44 L CB -0.657 41.408 42.059 0.010 0.000 0.893 44 L HN 0.185 nan 8.230 nan 0.000 0.433 45 V N -1.001 118.871 119.914 -0.070 0.000 2.273 45 V HA -0.239 3.876 4.120 -0.007 0.000 0.242 45 V C 2.503 178.516 176.094 -0.136 0.000 1.035 45 V CA 2.190 64.414 62.300 -0.127 0.000 1.013 45 V CB -0.551 31.224 31.823 -0.079 0.000 0.652 45 V HN 0.435 nan 8.190 nan 0.000 0.452 46 T N 0.519 115.024 114.554 -0.081 0.000 2.620 46 T HA -0.287 4.058 4.350 -0.007 0.000 0.267 46 T C 1.615 176.275 174.700 -0.067 0.000 1.044 46 T CA 2.073 64.135 62.100 -0.062 0.000 1.161 46 T CB -0.506 68.333 68.868 -0.048 0.000 0.862 46 T HN 0.449 nan 8.240 nan 0.000 0.438 47 N N 0.224 118.903 118.700 -0.035 0.000 2.571 47 N HA -0.004 4.732 4.740 -0.007 0.000 0.189 47 N C 1.481 176.952 175.510 -0.065 0.000 1.154 47 N CA 0.494 53.572 53.050 0.047 0.000 0.907 47 N CB 0.007 38.590 38.487 0.160 0.000 0.977 47 N HN 0.367 nan 8.380 nan 0.000 0.449 48 T N -0.488 113.837 114.554 -0.382 0.000 2.904 48 T HA -0.003 4.342 4.350 -0.007 0.000 0.267 48 T C 1.534 176.077 174.700 -0.262 0.000 1.059 48 T CA 1.191 62.802 62.100 -0.815 0.000 1.137 48 T CB -0.098 68.119 68.868 -1.085 0.000 0.879 48 T HN 0.491 nan 8.240 nan 0.000 0.467 49 G N 0.897 109.619 108.800 -0.129 0.000 2.353 49 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.258 49 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.258 49 G C 0.785 175.669 174.900 -0.028 0.000 1.013 49 G CA 0.377 45.458 45.100 -0.031 0.000 0.622 49 G HN 0.887 nan 8.290 nan 0.000 0.535 50 A N 0.311 123.095 122.820 -0.059 0.000 2.708 50 A HA 0.717 5.033 4.320 -0.007 0.000 0.293 50 A C 1.650 179.239 177.584 0.008 0.000 1.303 50 A CA 1.174 53.215 52.037 0.006 0.000 0.949 50 A CB -0.087 18.987 19.000 0.123 0.000 1.121 50 A HN 1.546 nan 8.150 nan 0.000 0.542 51 G N -1.872 106.908 108.800 -0.033 0.000 3.104 51 G HA2 0.335 4.291 3.960 -0.007 0.000 0.237 51 G HA3 0.335 4.291 3.960 -0.007 0.000 0.237 51 G C 1.339 176.205 174.900 -0.056 0.000 1.035 51 G CA 0.897 46.035 45.100 0.064 0.000 0.844 51 G HN 0.595 nan 8.290 nan 0.000 0.531 52 A N 1.368 124.113 122.820 -0.125 0.000 1.929 52 A HA -0.203 4.113 4.320 -0.007 0.000 0.221 52 A C 2.315 179.612 177.584 -0.478 0.000 1.211 52 A CA 2.199 54.136 52.037 -0.166 0.000 0.657 52 A CB -0.480 18.487 19.000 -0.055 0.000 0.827 52 A HN 0.908 nan 8.150 nan 0.000 0.462 53 L N -1.852 118.852 121.223 -0.865 0.000 2.027 53 L HA -0.051 4.285 4.340 -0.007 0.000 0.206 53 L C 2.199 178.552 176.870 -0.862 0.000 1.074 53 L CA 2.018 55.982 54.840 -1.459 0.000 0.745 53 L CB -0.951 40.254 42.059 -1.424 0.000 0.898 53 L HN 0.540 nan 8.230 nan 0.000 0.433 54 W N 0.576 121.656 121.300 -0.366 0.000 2.374 54 W HA -0.107 4.550 4.660 -0.004 0.000 0.288 54 W C 2.424 178.826 176.519 -0.196 0.000 1.218 54 W CA 1.142 58.336 57.345 -0.252 0.000 1.245 54 W CB -0.286 29.071 29.460 -0.172 0.000 1.126 54 W HN 0.231 nan 8.180 nan 0.000 0.545 55 E N 0.285 120.498 120.200 0.020 0.000 2.077 55 E HA -0.197 4.149 4.350 -0.007 0.000 0.193 55 E C 2.360 178.959 176.600 -0.002 0.000 0.989 55 E CA 1.387 57.793 56.400 0.010 0.000 0.800 55 E CB -0.466 29.232 29.700 -0.004 0.000 0.746 55 E HN 0.277 nan 8.360 nan 0.000 0.452 56 A N 0.763 123.561 122.820 -0.036 0.000 1.970 56 A HA -0.061 4.255 4.320 -0.007 0.000 0.216 56 A C 2.058 179.651 177.584 0.016 0.000 1.170 56 A CA 0.796 52.861 52.037 0.046 0.000 0.645 56 A CB -0.276 18.858 19.000 0.223 0.000 0.816 56 A HN 0.155 nan 8.150 nan 0.000 0.447 57 M N -0.988 118.575 119.600 -0.061 0.000 2.254 57 M HA 0.072 4.547 4.480 -0.007 0.000 0.265 57 M C 1.556 177.835 176.300 -0.035 0.000 1.066 57 M CA 1.266 56.518 55.300 -0.080 0.000 1.123 57 M CB -0.026 32.445 32.600 -0.215 0.000 1.388 57 M HN 0.388 nan 8.290 nan 0.000 0.425 58 L N -1.257 119.966 121.223 -0.001 0.000 2.463 58 L HA 0.051 4.386 4.340 -0.007 0.000 0.219 58 L C 0.502 177.387 176.870 0.025 0.000 1.088 58 L CA -0.373 54.481 54.840 0.025 0.000 0.849 58 L CB -0.183 41.908 42.059 0.053 0.000 1.012 58 L HN 0.104 nan 8.230 nan 0.000 0.468 59 D N 1.274 121.687 120.400 0.021 0.000 2.662 59 D HA -0.087 4.548 4.640 -0.007 0.000 0.233 59 D C -1.586 174.725 176.300 0.019 0.000 1.129 59 D CA -0.828 53.183 54.000 0.019 0.000 0.851 59 D CB 1.298 42.110 40.800 0.021 0.000 1.152 59 D HN -0.034 nan 8.370 nan 0.000 0.507 60 P HA -0.143 nan 4.420 nan 0.000 0.216 60 P C 1.240 178.549 177.300 0.015 0.000 1.150 60 P CA 1.333 64.444 63.100 0.017 0.000 0.837 60 P CB -0.004 31.705 31.700 0.014 0.000 0.786 61 S N -2.077 113.631 115.700 0.013 0.000 2.547 61 S HA -0.031 4.435 4.470 -0.007 0.000 0.235 61 S C 1.604 176.211 174.600 0.012 0.000 0.980 61 S CA 0.749 58.955 58.200 0.011 0.000 0.941 61 S CB -0.956 62.249 63.200 0.009 0.000 0.763 61 S HN -0.027 nan 8.310 nan 0.000 0.532 62 M N 0.677 120.286 119.600 0.015 0.000 2.428 62 M HA 0.241 4.717 4.480 -0.007 0.000 0.239 62 M C 1.784 178.094 176.300 0.016 0.000 1.121 62 M CA 0.060 55.370 55.300 0.016 0.000 1.019 62 M CB -0.648 31.965 32.600 0.020 0.000 1.485 62 M HN 0.232 nan 8.290 nan 0.000 0.484 63 V N 1.345 121.269 119.914 0.018 0.000 2.311 63 V HA -0.358 3.758 4.120 -0.007 0.000 0.256 63 V C 2.532 178.636 176.094 0.018 0.000 1.077 63 V CA 2.486 64.798 62.300 0.020 0.000 1.067 63 V CB -0.784 31.052 31.823 0.020 0.000 0.659 63 V HN 0.548 nan 8.190 nan 0.000 0.451 64 A N -1.612 121.216 122.820 0.013 0.000 1.975 64 A HA -0.100 4.216 4.320 -0.007 0.000 0.215 64 A C 2.256 179.846 177.584 0.009 0.000 1.170 64 A CA 1.260 53.303 52.037 0.010 0.000 0.656 64 A CB -0.278 18.727 19.000 0.008 0.000 0.821 64 A HN 0.534 nan 8.150 nan 0.000 0.449 65 K N -0.191 120.214 120.400 0.008 0.000 2.062 65 K HA -0.033 4.283 4.320 -0.007 0.000 0.205 65 K C 1.901 178.506 176.600 0.008 0.000 1.051 65 K CA 1.290 57.581 56.287 0.005 0.000 0.941 65 K CB -0.334 32.167 32.500 0.003 0.000 0.719 65 K HN 0.293 nan 8.250 nan 0.000 0.440 66 V N 2.173 122.095 119.914 0.013 0.000 2.287 66 V HA -0.246 3.870 4.120 -0.007 0.000 0.248 66 V C 2.244 178.351 176.094 0.021 0.000 1.053 66 V CA 1.757 64.068 62.300 0.017 0.000 1.027 66 V CB -0.404 31.430 31.823 0.020 0.000 0.646 66 V HN 0.325 nan 8.190 nan 0.000 0.447 67 E N 0.182 120.394 120.200 0.020 0.000 2.085 67 E HA -0.227 4.118 4.350 -0.007 0.000 0.194 67 E C 2.351 178.959 176.600 0.014 0.000 0.994 67 E CA 1.482 57.894 56.400 0.019 0.000 0.801 67 E CB -0.347 29.363 29.700 0.018 0.000 0.743 67 E HN 0.585 nan 8.360 nan 0.000 0.453 68 A N 0.837 123.663 122.820 0.010 0.000 2.076 68 A HA -0.173 4.143 4.320 -0.007 0.000 0.220 68 A C 2.123 179.710 177.584 0.006 0.000 1.160 68 A CA 1.020 53.060 52.037 0.006 0.000 0.653 68 A CB -0.480 18.521 19.000 0.002 0.000 0.801 68 A HN 0.140 nan 8.150 nan 0.000 0.455 69 I N -1.140 119.435 120.570 0.009 0.000 2.188 69 I HA -0.020 4.146 4.170 -0.007 0.000 0.237 69 I C 0.480 176.604 176.117 0.012 0.000 1.073 69 I CA 1.268 62.574 61.300 0.009 0.000 1.359 69 I CB 0.056 38.064 38.000 0.012 0.000 1.083 69 I HN 0.330 nan 8.210 nan 0.000 0.412 70 D N -0.860 119.551 120.400 0.019 0.000 2.613 70 D HA 0.399 5.035 4.640 -0.007 0.000 0.230 70 D C 0.451 176.765 176.300 0.024 0.000 1.365 70 D CA -0.060 53.951 54.000 0.018 0.000 0.976 70 D CB 1.428 42.239 40.800 0.019 0.000 1.415 70 D HN 0.163 nan 8.370 nan 0.000 0.589 71 A N 3.735 126.565 122.820 0.017 0.000 1.958 71 A HA -0.235 4.081 4.320 -0.007 0.000 0.221 71 A C 1.715 179.312 177.584 0.022 0.000 1.178 71 A CA 1.525 53.574 52.037 0.019 0.000 0.642 71 A CB -0.347 18.660 19.000 0.012 0.000 0.816 71 A HN 0.704 nan 8.150 nan 0.000 0.453 72 E N -0.368 119.842 120.200 0.016 0.000 2.072 72 E HA -0.087 4.259 4.350 -0.007 0.000 0.190 72 E C 2.360 178.976 176.600 0.026 0.000 0.982 72 E CA 1.076 57.482 56.400 0.011 0.000 0.803 72 E CB -0.401 29.294 29.700 -0.009 0.000 0.755 72 E HN 0.628 nan 8.360 nan 0.000 0.453 73 A N 1.916 124.762 122.820 0.044 0.000 1.897 73 A HA 0.024 4.339 4.320 -0.007 0.000 0.215 73 A C 2.504 180.171 177.584 0.137 0.000 1.181 73 A CA 1.531 53.629 52.037 0.101 0.000 0.620 73 A CB -0.603 18.466 19.000 0.116 0.000 0.821 73 A HN 0.252 nan 8.150 nan 0.000 0.443 74 A N 0.178 123.051 122.820 0.088 0.000 1.915 74 A HA -0.085 4.231 4.320 -0.007 0.000 0.220 74 A C 2.491 180.134 177.584 0.099 0.000 1.198 74 A CA 2.807 54.891 52.037 0.080 0.000 0.647 74 A CB -1.127 17.903 19.000 0.050 0.000 0.825 74 A HN 1.194 nan 8.150 nan 0.000 0.456 75 A N -1.810 121.063 122.820 0.089 0.000 1.929 75 A HA 0.037 4.352 4.320 -0.007 0.000 0.216 75 A C 2.215 179.904 177.584 0.174 0.000 1.176 75 A CA 1.749 53.844 52.037 0.097 0.000 0.628 75 A CB -0.397 18.634 19.000 0.052 0.000 0.816 75 A HN 0.520 nan 8.150 nan 0.000 0.444 76 M N -0.793 118.915 119.600 0.180 0.000 2.175 76 M HA -0.096 4.380 4.480 -0.007 0.000 0.264 76 M C 1.997 178.564 176.300 0.445 0.000 1.063 76 M CA 1.103 56.564 55.300 0.269 0.000 1.119 76 M CB -0.199 32.431 32.600 0.049 0.000 1.377 76 M HN 0.232 nan 8.290 nan 0.000 0.415 77 V N 0.031 120.183 119.914 0.397 0.000 2.287 77 V HA -0.275 3.840 4.120 -0.007 0.000 0.248 77 V C 2.428 178.662 176.094 0.234 0.000 1.053 77 V CA 1.951 64.422 62.300 0.284 0.000 1.027 77 V CB -0.772 31.122 31.823 0.119 0.000 0.646 77 V HN 0.493 nan 8.190 nan 0.000 0.447 78 E N -0.287 120.030 120.200 0.194 0.000 2.058 78 E HA -0.280 4.066 4.350 -0.007 0.000 0.194 78 E C 2.277 178.995 176.600 0.197 0.000 0.997 78 E CA 1.684 58.177 56.400 0.155 0.000 0.801 78 E CB -0.426 29.340 29.700 0.110 0.000 0.746 78 E HN 0.747 nan 8.360 nan 0.000 0.450 79 H N 0.055 119.235 119.070 0.183 0.000 2.387 79 H HA -0.117 4.434 4.556 -0.008 0.000 0.299 79 H C 2.235 177.752 175.328 0.314 0.000 1.099 79 H CA 1.756 57.936 56.048 0.220 0.000 1.315 79 H CB -0.074 29.863 29.762 0.292 0.000 1.380 79 H HN 0.212 nan 8.280 nan 0.000 0.513 80 M N 0.147 119.984 119.600 0.395 0.000 2.123 80 M HA -0.143 4.333 4.480 -0.007 0.000 0.263 80 M C 2.700 179.137 176.300 0.228 0.000 1.069 80 M CA 1.255 56.779 55.300 0.374 0.000 1.133 80 M CB -0.100 32.773 32.600 0.456 0.000 1.356 80 M HN 0.138 nan 8.290 nan 0.000 0.415 81 R N -0.503 120.101 120.500 0.172 0.000 2.094 81 R HA -0.167 4.168 4.340 -0.007 0.000 0.239 81 R C 2.095 178.442 176.300 0.079 0.000 1.137 81 R CA 2.377 58.540 56.100 0.104 0.000 0.943 81 R CB -0.389 29.961 30.300 0.083 0.000 0.850 81 R HN 0.357 nan 8.270 nan 0.000 0.433 82 S N -0.285 115.455 115.700 0.067 0.000 2.348 82 S HA -0.179 4.286 4.470 -0.007 0.000 0.221 82 S C 1.539 176.165 174.600 0.043 0.000 1.033 82 S CA 1.308 59.531 58.200 0.039 0.000 1.010 82 S CB -0.596 62.618 63.200 0.025 0.000 0.891 82 S HN 0.428 nan 8.310 nan 0.000 0.442 83 Y N 2.712 122.922 120.300 -0.151 0.000 2.062 83 Y HA -0.282 4.264 4.550 -0.007 0.000 0.276 83 Y C 2.508 178.431 175.900 0.038 0.000 1.189 83 Y CA 1.972 60.016 58.100 -0.094 0.000 1.130 83 Y CB -0.624 37.748 38.460 -0.147 0.000 0.959 83 Y HN 0.214 nan 8.280 nan 0.000 0.499 84 Q N -0.175 119.609 119.800 -0.025 0.000 2.124 84 Q HA -0.157 4.179 4.340 -0.007 0.000 0.202 84 Q C 2.588 178.531 176.000 -0.095 0.000 0.977 84 Q CA 1.437 57.179 55.803 -0.101 0.000 0.850 84 Q CB -1.040 27.709 28.738 0.019 0.000 0.901 84 Q HN 0.624 nan 8.270 nan 0.000 0.429 85 A N 0.485 123.280 122.820 -0.042 0.000 1.883 85 A HA -0.140 4.175 4.320 -0.007 0.000 0.217 85 A C 2.453 180.007 177.584 -0.051 0.000 1.186 85 A CA 1.788 53.807 52.037 -0.030 0.000 0.624 85 A CB -0.681 18.317 19.000 -0.003 0.000 0.822 85 A HN 0.217 nan 8.150 nan 0.000 0.444 86 V N -0.174 119.702 119.914 -0.062 0.000 2.379 86 V HA -0.204 3.912 4.120 -0.007 0.000 0.245 86 V C 2.590 178.597 176.094 -0.145 0.000 1.044 86 V CA 2.092 64.366 62.300 -0.044 0.000 1.036 86 V CB -0.853 30.989 31.823 0.032 0.000 0.664 86 V HN 0.673 nan 8.190 nan 0.000 0.453 87 R N 0.279 120.608 120.500 -0.285 0.000 2.082 87 R HA -0.202 4.134 4.340 -0.007 0.000 0.234 87 R C 2.408 178.581 176.300 -0.210 0.000 1.136 87 R CA 2.443 58.273 56.100 -0.452 0.000 0.935 87 R CB -0.721 29.332 30.300 -0.411 0.000 0.842 87 R HN 0.505 nan 8.270 nan 0.000 0.430 88 T N 0.898 115.405 114.554 -0.078 0.000 2.665 88 T HA -0.212 4.134 4.350 -0.007 0.000 0.268 88 T C 1.601 176.298 174.700 -0.006 0.000 1.035 88 T CA 1.649 63.755 62.100 0.011 0.000 1.151 88 T CB -0.567 68.304 68.868 0.005 0.000 0.862 88 T HN 0.454 nan 8.240 nan 0.000 0.438 89 N N -0.129 118.547 118.700 -0.039 0.000 2.069 89 N HA -0.148 4.587 4.740 -0.007 0.000 0.191 89 N C 1.843 177.317 175.510 -0.059 0.000 1.031 89 N CA 1.315 54.345 53.050 -0.033 0.000 0.852 89 N CB -0.235 38.242 38.487 -0.016 0.000 1.018 89 N HN 0.326 nan 8.380 nan 0.000 0.423 90 F N 0.865 120.620 119.950 -0.326 0.000 2.069 90 F HA -0.131 4.392 4.527 -0.007 0.000 0.298 90 F C 1.850 177.386 175.800 -0.441 0.000 1.113 90 F CA 1.600 59.314 58.000 -0.477 0.000 1.214 90 F CB -0.597 37.837 39.000 -0.943 0.000 0.978 90 F HN 0.017 nan 8.300 nan 0.000 0.474 91 F N 0.256 120.138 119.950 -0.113 0.000 2.325 91 F HA -0.156 4.366 4.527 -0.008 0.000 0.299 91 F C 2.173 177.904 175.800 -0.116 0.000 1.090 91 F CA 0.853 58.746 58.000 -0.178 0.000 1.392 91 F CB -0.511 38.360 39.000 -0.214 0.000 1.053 91 F HN -0.056 nan 8.300 nan 0.000 0.521 92 D N -0.216 120.226 120.400 0.070 0.000 2.097 92 D HA -0.136 4.499 4.640 -0.007 0.000 0.195 92 D C 2.278 178.595 176.300 0.028 0.000 0.989 92 D CA 1.653 55.692 54.000 0.065 0.000 0.827 92 D CB -0.727 40.085 40.800 0.020 0.000 0.966 92 D HN 0.112 nan 8.370 nan 0.000 0.456 93 T N -0.163 114.355 114.554 -0.060 0.000 2.788 93 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 93 T C 1.757 176.436 174.700 -0.036 0.000 1.044 93 T CA 0.998 63.045 62.100 -0.087 0.000 1.139 93 T CB -0.410 68.353 68.868 -0.174 0.000 0.867 93 T HN 0.273 nan 8.240 nan 0.000 0.454 94 Y N 0.679 120.863 120.300 -0.194 0.000 2.200 94 Y HA -0.014 4.531 4.550 -0.007 0.000 0.290 94 Y C 1.908 177.943 175.900 0.225 0.000 1.137 94 Y CA 1.016 59.071 58.100 -0.074 0.000 1.163 94 Y CB -0.594 37.778 38.460 -0.147 0.000 0.988 94 Y HN 0.261 nan 8.280 nan 0.000 0.518 95 F N 0.714 120.700 119.950 0.059 0.000 2.146 95 F HA -0.275 4.247 4.527 -0.007 0.000 0.298 95 F C 2.116 177.865 175.800 -0.085 0.000 1.096 95 F CA 0.691 58.701 58.000 0.017 0.000 1.275 95 F CB -0.253 38.832 39.000 0.142 0.000 1.008 95 F HN 0.193 nan 8.300 nan 0.000 0.480 96 N N 0.737 119.462 118.700 0.042 0.000 2.137 96 N HA -0.197 4.539 4.740 -0.007 0.000 0.190 96 N C 1.194 176.696 175.510 -0.014 0.000 1.017 96 N CA 1.273 54.285 53.050 -0.062 0.000 0.859 96 N CB -0.778 37.650 38.487 -0.098 0.000 1.002 96 N HN 0.323 nan 8.380 nan 0.000 0.428 97 N N 1.123 119.822 118.700 -0.002 0.000 2.270 97 N HA 0.007 4.742 4.740 -0.007 0.000 0.181 97 N C 1.708 177.231 175.510 0.020 0.000 1.016 97 N CA 0.832 53.882 53.050 0.001 0.000 0.870 97 N CB -0.380 38.107 38.487 0.000 0.000 0.979 97 N HN 0.235 nan 8.380 nan 0.000 0.431 98 A N 0.699 123.536 122.820 0.028 0.000 1.902 98 A HA -0.084 4.231 4.320 -0.007 0.000 0.217 98 A C 2.474 180.156 177.584 0.163 0.000 1.181 98 A CA 1.247 53.330 52.037 0.076 0.000 0.623 98 A CB -0.764 18.317 19.000 0.135 0.000 0.818 98 A HN 0.095 nan 8.150 nan 0.000 0.443 99 V N -0.014 120.023 119.914 0.204 0.000 2.270 99 V HA -0.247 3.869 4.120 -0.007 0.000 0.245 99 V C 2.419 178.567 176.094 0.091 0.000 1.043 99 V CA 2.118 64.532 62.300 0.191 0.000 1.014 99 V CB -0.583 31.275 31.823 0.059 0.000 0.645 99 V HN 0.583 nan 8.190 nan 0.000 0.447 100 I N 0.316 120.911 120.570 0.041 0.000 2.361 100 I HA -0.213 3.952 4.170 -0.007 0.000 0.251 100 I C 1.476 177.608 176.117 0.025 0.000 1.133 100 I CA 1.401 62.713 61.300 0.020 0.000 1.413 100 I CB -0.332 37.669 38.000 0.002 0.000 1.073 100 I HN 0.325 nan 8.210 nan 0.000 0.424 101 D N 0.590 121.009 120.400 0.032 0.000 2.319 101 D HA 0.149 4.785 4.640 -0.007 0.000 0.230 101 D C 1.421 177.737 176.300 0.026 0.000 1.094 101 D CA 0.783 54.797 54.000 0.022 0.000 0.856 101 D CB 0.371 41.181 40.800 0.017 0.000 0.915 101 D HN 0.409 nan 8.370 nan 0.000 0.517 102 G N 0.617 109.443 108.800 0.043 0.000 2.148 102 G HA2 -0.239 3.717 3.960 -0.007 0.000 0.203 102 G HA3 -0.239 3.717 3.960 -0.007 0.000 0.203 102 G C 0.231 175.153 174.900 0.036 0.000 0.993 102 G CA -0.518 44.605 45.100 0.038 0.000 0.661 102 G HN 0.338 nan 8.290 nan 0.000 0.518 103 I N 0.287 120.888 120.570 0.052 0.000 2.428 103 I HA 0.462 4.627 4.170 -0.007 0.000 0.289 103 I C 1.221 177.376 176.117 0.063 0.000 1.019 103 I CA -0.745 60.532 61.300 -0.038 0.000 1.351 103 I CB 1.267 39.165 38.000 -0.169 0.000 1.412 103 I HN -0.073 nan 8.210 nan 0.000 0.513 104 R N 3.447 123.922 120.500 -0.041 0.000 2.531 104 R HA 0.203 4.539 4.340 -0.007 0.000 0.316 104 R C -0.278 176.051 176.300 0.049 0.000 0.955 104 R CA -0.046 56.135 56.100 0.134 0.000 1.120 104 R CB 0.473 30.803 30.300 0.051 0.000 1.361 104 R HN 0.617 nan 8.270 nan 0.000 0.534 105 Q N 0.145 119.786 119.800 -0.266 0.000 2.330 105 Q HA 0.488 4.824 4.340 -0.007 0.000 0.269 105 Q C -1.591 174.081 176.000 -0.547 0.000 1.022 105 Q CA -0.393 55.291 55.803 -0.199 0.000 0.796 105 Q CB 1.236 29.881 28.738 -0.155 0.000 1.271 105 Q HN -0.107 nan 8.270 nan 0.000 0.450 106 F N 2.472 122.323 119.950 -0.164 0.000 2.539 106 F HA 0.478 5.001 4.527 -0.008 0.000 0.318 106 F C -0.754 174.979 175.800 -0.112 0.000 1.135 106 F CA -0.859 56.997 58.000 -0.241 0.000 0.915 106 F CB 2.092 40.740 39.000 -0.586 0.000 1.176 106 F HN 0.213 nan 8.300 nan 0.000 0.440 107 V N 5.084 125.012 119.914 0.023 0.000 2.378 107 V HA 0.420 4.535 4.120 -0.007 0.000 0.288 107 V C -0.080 176.149 176.094 0.226 0.000 1.016 107 V CA -0.689 61.620 62.300 0.014 0.000 0.840 107 V CB 1.679 33.238 31.823 -0.441 0.000 0.994 107 V HN 0.555 nan 8.190 nan 0.000 0.431 108 I N 6.117 126.820 120.570 0.222 0.000 2.304 108 I HA 0.368 4.533 4.170 -0.007 0.000 0.291 108 I C -0.255 175.919 176.117 0.094 0.000 1.018 108 I CA -0.268 61.171 61.300 0.232 0.000 1.260 108 I CB 1.133 39.277 38.000 0.240 0.000 1.390 108 I HN 0.381 nan 8.210 nan 0.000 0.475 109 L N 5.934 127.184 121.223 0.045 0.000 2.375 109 L HA 0.469 4.804 4.340 -0.007 0.000 0.271 109 L C 1.038 177.867 176.870 -0.068 0.000 1.107 109 L CA -0.508 54.282 54.840 -0.084 0.000 0.806 109 L CB 1.093 43.062 42.059 -0.149 0.000 1.146 109 L HN 0.816 nan 8.230 nan 0.000 0.447 110 A N 1.780 124.548 122.820 -0.087 0.000 2.154 110 A HA -0.191 4.125 4.320 -0.007 0.000 0.274 110 A C 1.413 179.005 177.584 0.014 0.000 1.373 110 A CA 0.801 52.821 52.037 -0.029 0.000 0.751 110 A CB -1.417 17.573 19.000 -0.016 0.000 1.149 110 A HN 0.944 nan 8.150 nan 0.000 0.337 111 S N 0.351 116.073 115.700 0.036 0.000 2.453 111 S HA 0.313 4.779 4.470 -0.007 0.000 0.231 111 S C 2.318 176.973 174.600 0.092 0.000 1.005 111 S CA 1.101 59.345 58.200 0.073 0.000 0.949 111 S CB -0.611 62.647 63.200 0.096 0.000 0.774 111 S HN 2.655 nan 8.310 nan 0.000 0.510 112 G N 2.448 111.304 108.800 0.093 0.000 2.660 112 G HA2 -0.325 3.630 3.960 -0.007 0.000 0.321 112 G HA3 -0.325 3.630 3.960 -0.007 0.000 0.321 112 G C 0.315 175.304 174.900 0.149 0.000 1.246 112 G CA 0.639 45.810 45.100 0.119 0.000 1.000 112 G HN 0.693 nan 8.290 nan 0.000 0.550 113 L N 1.475 122.782 121.223 0.140 0.000 2.965 113 L HA 0.306 4.641 4.340 -0.007 0.000 0.254 113 L C 0.724 177.661 176.870 0.112 0.000 1.220 113 L CA -0.249 54.672 54.840 0.136 0.000 1.023 113 L CB 0.354 42.493 42.059 0.134 0.000 1.355 113 L HN 0.549 nan 8.230 nan 0.000 0.545 114 D N 1.324 121.796 120.400 0.120 0.000 2.525 114 D HA -0.079 4.556 4.640 -0.007 0.000 0.235 114 D C 0.853 177.264 176.300 0.186 0.000 1.137 114 D CA 0.540 54.623 54.000 0.138 0.000 0.868 114 D CB 1.227 42.108 40.800 0.135 0.000 1.180 114 D HN 0.224 nan 8.370 nan 0.000 0.465 115 S N 2.870 118.702 115.700 0.219 0.000 2.754 115 S HA 0.186 4.651 4.470 -0.007 0.000 0.247 115 S C 1.286 176.130 174.600 0.407 0.000 1.031 115 S CA -0.599 57.783 58.200 0.302 0.000 1.014 115 S CB 0.205 63.564 63.200 0.265 0.000 0.918 115 S HN 0.476 nan 8.310 nan 0.000 0.519 116 R N 1.064 121.781 120.500 0.362 0.000 2.159 116 R HA 0.047 4.382 4.340 -0.007 0.000 0.237 116 R C 2.235 178.836 176.300 0.502 0.000 1.131 116 R CA 1.369 57.717 56.100 0.413 0.000 0.982 116 R CB -0.481 30.123 30.300 0.505 0.000 0.868 116 R HN 0.592 nan 8.270 nan 0.000 0.453 117 A N -0.438 122.585 122.820 0.339 0.000 2.168 117 A HA -0.097 4.219 4.320 -0.007 0.000 0.215 117 A C 0.961 178.515 177.584 -0.050 0.000 1.152 117 A CA 0.908 52.961 52.037 0.028 0.000 0.716 117 A CB -0.117 18.718 19.000 -0.275 0.000 0.794 117 A HN 0.345 nan 8.150 nan 0.000 0.465 118 Y N -1.130 119.281 120.300 0.186 0.000 2.467 118 Y HA 0.138 4.684 4.550 -0.007 0.000 0.259 118 Y C 2.285 178.331 175.900 0.243 0.000 1.084 118 Y CA 0.579 58.747 58.100 0.114 0.000 1.275 118 Y CB 0.333 38.742 38.460 -0.086 0.000 1.208 118 Y HN 0.433 nan 8.280 nan 0.000 0.511 119 R N -0.611 120.150 120.500 0.435 0.000 2.287 119 R HA 0.295 4.631 4.340 -0.007 0.000 0.197 119 R C 0.135 176.496 176.300 0.102 0.000 0.900 119 R CA 0.022 56.315 56.100 0.323 0.000 1.052 119 R CB -0.154 30.312 30.300 0.276 0.000 1.117 119 R HN 0.060 nan 8.270 nan 0.000 0.568 120 L N 2.212 123.442 121.223 0.011 0.000 2.466 120 L HA 0.238 4.573 4.340 -0.007 0.000 0.257 120 L C -0.570 176.015 176.870 -0.475 0.000 1.189 120 L CA -0.536 54.107 54.840 -0.328 0.000 0.813 120 L CB 0.587 42.253 42.059 -0.655 0.000 1.118 120 L HN 0.064 nan 8.230 nan 0.000 0.471 121 D N 0.552 120.636 120.400 -0.527 0.000 2.274 121 D HA 0.312 4.948 4.640 -0.007 0.000 0.239 121 D C -1.140 174.846 176.300 -0.524 0.000 1.104 121 D CA 0.099 53.877 54.000 -0.370 0.000 0.840 121 D CB 0.767 41.449 40.800 -0.197 0.000 1.100 121 D HN 0.177 nan 8.370 nan 0.000 0.477 122 W N 3.417 124.639 121.300 -0.129 0.000 2.587 122 W HA 0.358 5.013 4.660 -0.008 0.000 0.324 122 W C -1.745 174.704 176.519 -0.118 0.000 1.040 122 W CA -1.826 55.413 57.345 -0.176 0.000 1.222 122 W CB 0.965 30.283 29.460 -0.237 0.000 1.381 122 W HN 0.185 nan 8.180 nan 0.000 0.483 123 P HA 0.067 nan 4.420 nan 0.000 0.269 123 P C 0.176 177.513 177.300 0.062 0.000 1.209 123 P CA -0.083 63.061 63.100 0.073 0.000 0.776 123 P CB 0.462 32.200 31.700 0.064 0.000 0.876 124 T N -1.786 112.785 114.554 0.028 0.000 2.906 124 T HA 0.307 4.652 4.350 -0.007 0.000 0.320 124 T C 1.354 176.053 174.700 -0.002 0.000 1.088 124 T CA 0.386 62.488 62.100 0.004 0.000 1.120 124 T CB -0.256 68.609 68.868 -0.006 0.000 1.000 124 T HN 0.892 nan 8.240 nan 0.000 0.550 125 G N 1.115 109.898 108.800 -0.029 0.000 2.176 125 G HA2 -0.255 3.701 3.960 -0.007 0.000 0.253 125 G HA3 -0.255 3.701 3.960 -0.007 0.000 0.253 125 G C 0.212 175.088 174.900 -0.040 0.000 0.979 125 G CA 0.096 45.176 45.100 -0.033 0.000 0.641 125 G HN 1.087 nan 8.290 nan 0.000 0.530 126 T N 2.111 116.636 114.554 -0.048 0.000 2.884 126 T HA 0.531 4.876 4.350 -0.007 0.000 0.298 126 T C 0.581 175.151 174.700 -0.216 0.000 0.998 126 T CA 0.759 62.815 62.100 -0.074 0.000 1.124 126 T CB 1.428 70.233 68.868 -0.105 0.000 0.931 126 T HN 0.879 nan 8.240 nan 0.000 0.531 127 T N -0.349 114.081 114.554 -0.207 0.000 2.829 127 T HA 0.661 5.006 4.350 -0.007 0.000 0.280 127 T C -0.604 173.838 174.700 -0.430 0.000 0.999 127 T CA -0.835 61.038 62.100 -0.378 0.000 0.983 127 T CB 1.276 69.912 68.868 -0.387 0.000 0.968 127 T HN 0.292 nan 8.240 nan 0.000 0.446 128 V N 3.528 123.074 119.914 -0.614 0.000 2.380 128 V HA 0.340 4.456 4.120 -0.007 0.000 0.286 128 V C -1.251 174.581 176.094 -0.438 0.000 1.015 128 V CA -1.009 60.984 62.300 -0.512 0.000 0.834 128 V CB 0.412 31.795 31.823 -0.734 0.000 1.009 128 V HN 0.905 nan 8.190 nan 0.000 0.428 129 Y N 2.391 122.632 120.300 -0.098 0.000 2.316 129 Y HA 0.437 4.982 4.550 -0.008 0.000 0.331 129 Y C 0.874 176.749 175.900 -0.042 0.000 1.083 129 Y CA -0.301 57.766 58.100 -0.054 0.000 1.206 129 Y CB 1.088 39.533 38.460 -0.025 0.000 1.195 129 Y HN 0.555 nan 8.280 nan 0.000 0.497 130 E N 4.637 124.900 120.200 0.105 0.000 2.133 130 E HA 0.431 4.777 4.350 -0.007 0.000 0.274 130 E C -1.048 175.596 176.600 0.074 0.000 0.930 130 E CA -0.472 55.977 56.400 0.082 0.000 0.770 130 E CB 1.783 31.525 29.700 0.070 0.000 1.104 130 E HN 0.528 nan 8.360 nan 0.000 0.403 131 I N 2.938 123.525 120.570 0.028 0.000 2.378 131 I HA 0.394 4.559 4.170 -0.007 0.000 0.291 131 I C -0.023 176.075 176.117 -0.031 0.000 0.992 131 I CA -0.216 61.071 61.300 -0.022 0.000 1.154 131 I CB 1.126 39.040 38.000 -0.144 0.000 1.315 131 I HN 0.497 nan 8.210 nan 0.000 0.448 132 D N 3.320 123.719 120.400 -0.002 0.000 2.893 132 D HA 0.047 4.682 4.640 -0.007 0.000 0.346 132 D C -1.291 175.024 176.300 0.026 0.000 1.402 132 D CA -0.615 53.389 54.000 0.006 0.000 0.815 132 D CB 1.234 42.054 40.800 0.034 0.000 1.403 132 D HN 0.424 nan 8.370 nan 0.000 0.484 133 Q N 0.776 120.593 119.800 0.027 0.000 2.364 133 Q HA 0.213 4.548 4.340 -0.007 0.000 0.267 133 Q C -1.648 174.374 176.000 0.037 0.000 0.999 133 Q CA -0.583 55.234 55.803 0.025 0.000 0.886 133 Q CB 1.333 30.075 28.738 0.008 0.000 1.243 133 Q HN 0.045 nan 8.270 nan 0.000 0.415 134 P HA -0.307 nan 4.420 nan 0.000 0.216 134 P C 0.321 177.647 177.300 0.044 0.000 1.167 134 P CA 1.866 64.989 63.100 0.038 0.000 0.933 134 P CB 0.174 31.889 31.700 0.026 0.000 0.793 135 K N -0.670 119.742 120.400 0.021 0.000 2.032 135 K HA -0.104 4.212 4.320 -0.007 0.000 0.209 135 K C 1.995 178.645 176.600 0.084 0.000 1.048 135 K CA 1.572 57.871 56.287 0.021 0.000 0.927 135 K CB -0.992 31.471 32.500 -0.061 0.000 0.712 135 K HN 0.019 nan 8.250 nan 0.000 0.441 136 V N 2.265 122.226 119.914 0.078 0.000 2.261 136 V HA -0.262 3.853 4.120 -0.007 0.000 0.246 136 V C 2.395 178.626 176.094 0.229 0.000 1.047 136 V CA 1.636 64.043 62.300 0.179 0.000 1.015 136 V CB -0.579 31.327 31.823 0.138 0.000 0.642 136 V HN 0.272 nan 8.190 nan 0.000 0.446 137 L N 0.292 121.604 121.223 0.148 0.000 1.990 137 L HA -0.245 4.091 4.340 -0.007 0.000 0.213 137 L C 2.832 179.778 176.870 0.126 0.000 1.072 137 L CA 1.904 56.822 54.840 0.130 0.000 0.755 137 L CB -1.005 41.113 42.059 0.097 0.000 0.889 137 L HN 0.391 nan 8.230 nan 0.000 0.432 138 A N -0.629 122.264 122.820 0.121 0.000 1.917 138 A HA -0.311 4.004 4.320 -0.007 0.000 0.219 138 A C 2.200 179.867 177.584 0.137 0.000 1.182 138 A CA 2.038 54.140 52.037 0.110 0.000 0.633 138 A CB -1.002 18.057 19.000 0.097 0.000 0.819 138 A HN 0.535 nan 8.150 nan 0.000 0.448 139 Y N 0.669 121.034 120.300 0.108 0.000 2.114 139 Y HA -0.231 4.314 4.550 -0.007 0.000 0.284 139 Y C 2.343 178.314 175.900 0.119 0.000 1.143 139 Y CA 2.443 60.639 58.100 0.160 0.000 1.135 139 Y CB -0.472 38.171 38.460 0.306 0.000 0.980 139 Y HN 0.322 nan 8.280 nan 0.000 0.499 140 K N 0.062 120.410 120.400 -0.086 0.000 2.044 140 K HA -0.214 4.102 4.320 -0.007 0.000 0.210 140 K C 2.359 178.811 176.600 -0.247 0.000 1.049 140 K CA 2.279 58.432 56.287 -0.223 0.000 0.927 140 K CB -0.456 32.048 32.500 0.007 0.000 0.713 140 K HN 0.505 nan 8.250 nan 0.000 0.443 141 S N -0.832 114.818 115.700 -0.083 0.000 2.395 141 S HA -0.071 4.395 4.470 -0.007 0.000 0.225 141 S C 1.933 176.495 174.600 -0.063 0.000 1.027 141 S CA 1.254 59.439 58.200 -0.025 0.000 0.965 141 S CB -0.530 62.720 63.200 0.083 0.000 0.812 141 S HN 0.364 nan 8.310 nan 0.000 0.482 142 T N 2.450 116.966 114.554 -0.063 0.000 2.684 142 T HA -0.105 4.240 4.350 -0.007 0.000 0.267 142 T C 1.967 176.611 174.700 -0.093 0.000 1.036 142 T CA 2.074 64.143 62.100 -0.052 0.000 1.148 142 T CB -1.208 67.657 68.868 -0.005 0.000 0.863 142 T HN 0.552 nan 8.240 nan 0.000 0.436 143 T N 2.487 116.916 114.554 -0.209 0.000 2.652 143 T HA 0.009 4.354 4.350 -0.007 0.000 0.267 143 T C 2.030 176.685 174.700 -0.076 0.000 1.039 143 T CA 1.048 63.038 62.100 -0.182 0.000 1.153 143 T CB -0.553 68.027 68.868 -0.480 0.000 0.863 143 T HN 0.233 nan 8.240 nan 0.000 0.428 144 L N 0.786 121.876 121.223 -0.222 0.000 2.017 144 L HA -0.075 4.261 4.340 -0.007 0.000 0.208 144 L C 3.124 179.923 176.870 -0.118 0.000 1.073 144 L CA 1.216 55.900 54.840 -0.261 0.000 0.745 144 L CB -0.827 40.878 42.059 -0.591 0.000 0.894 144 L HN 0.244 nan 8.230 nan 0.000 0.432 145 A N -0.057 122.717 122.820 -0.077 0.000 1.927 145 A HA -0.298 4.017 4.320 -0.007 0.000 0.220 145 A C 2.171 179.732 177.584 -0.038 0.000 1.185 145 A CA 2.278 54.298 52.037 -0.028 0.000 0.639 145 A CB -0.554 18.437 19.000 -0.014 0.000 0.820 145 A HN 0.501 nan 8.150 nan 0.000 0.451 146 E N -1.690 118.480 120.200 -0.051 0.000 2.230 146 E HA -0.063 4.282 4.350 -0.007 0.000 0.192 146 E C 1.069 177.540 176.600 -0.215 0.000 0.987 146 E CA 0.430 56.761 56.400 -0.114 0.000 0.841 146 E CB -0.053 29.574 29.700 -0.123 0.000 0.783 146 E HN 0.750 nan 8.360 nan 0.000 0.481 147 H N -0.803 118.229 119.070 -0.064 0.000 2.524 147 H HA 0.164 4.715 4.556 -0.007 0.000 0.280 147 H C 0.695 176.004 175.328 -0.032 0.000 1.018 147 H CA 0.601 56.624 56.048 -0.041 0.000 1.165 147 H CB 0.796 30.535 29.762 -0.039 0.000 1.411 147 H HN 0.245 nan 8.280 nan 0.000 0.569 148 G N 1.333 110.141 108.800 0.014 0.000 2.212 148 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.255 148 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.255 148 G C -0.192 174.717 174.900 0.015 0.000 1.062 148 G CA 0.242 45.348 45.100 0.010 0.000 0.815 148 G HN 0.217 nan 8.290 nan 0.000 0.497 149 V N 0.844 120.745 119.914 -0.023 0.000 2.495 149 V HA 0.828 4.944 4.120 -0.007 0.000 0.298 149 V C 0.468 176.577 176.094 0.026 0.000 1.031 149 V CA 0.117 62.373 62.300 -0.073 0.000 0.871 149 V CB 1.996 33.608 31.823 -0.351 0.000 0.988 149 V HN 0.657 nan 8.190 nan 0.000 0.432 150 T N 3.806 118.413 114.554 0.088 0.000 2.887 150 T HA 0.627 4.973 4.350 -0.007 0.000 0.288 150 T C -2.892 171.848 174.700 0.067 0.000 1.021 150 T CA -2.130 60.026 62.100 0.092 0.000 1.000 150 T CB 1.920 70.804 68.868 0.027 0.000 1.034 150 T HN 0.370 nan 8.240 nan 0.000 0.467 151 P HA 0.175 nan 4.420 nan 0.000 0.269 151 P C 0.772 177.980 177.300 -0.153 0.000 1.217 151 P CA -0.308 62.529 63.100 -0.438 0.000 0.783 151 P CB 0.232 31.604 31.700 -0.546 0.000 0.898 152 T N -1.953 112.562 114.554 -0.066 0.000 3.248 152 T HA 0.671 5.016 4.350 -0.007 0.000 0.271 152 T C 0.093 174.848 174.700 0.091 0.000 1.005 152 T CA -0.344 61.805 62.100 0.082 0.000 0.902 152 T CB -0.342 68.650 68.868 0.207 0.000 1.102 152 T HN 0.554 nan 8.240 nan 0.000 0.548 153 A N 0.702 123.428 122.820 -0.157 0.000 2.586 153 A HA 0.575 4.890 4.320 -0.007 0.000 0.291 153 A C -1.778 175.591 177.584 -0.358 0.000 1.062 153 A CA -0.957 50.871 52.037 -0.347 0.000 0.666 153 A CB 0.767 19.219 19.000 -0.913 0.000 1.281 153 A HN 0.209 nan 8.150 nan 0.000 0.421 154 D N 0.820 121.015 120.400 -0.342 0.000 2.383 154 D HA 0.276 4.911 4.640 -0.007 0.000 0.245 154 D C 0.240 176.305 176.300 -0.391 0.000 1.263 154 D CA 0.327 54.145 54.000 -0.302 0.000 0.936 154 D CB 0.075 40.733 40.800 -0.237 0.000 1.053 154 D HN 0.475 nan 8.370 nan 0.000 0.507 155 R N 3.855 124.136 120.500 -0.364 0.000 2.221 155 R HA 0.382 4.717 4.340 -0.007 0.000 0.327 155 R C -0.381 175.755 176.300 -0.274 0.000 1.033 155 R CA -0.641 55.235 56.100 -0.374 0.000 0.887 155 R CB 0.466 30.528 30.300 -0.397 0.000 1.057 155 R HN 0.407 nan 8.270 nan 0.000 0.455 156 R N 3.620 123.946 120.500 -0.291 0.000 2.409 156 R HA 0.185 4.520 4.340 -0.007 0.000 0.313 156 R C -0.797 175.502 176.300 -0.001 0.000 0.953 156 R CA -0.706 55.305 56.100 -0.149 0.000 0.849 156 R CB 2.127 32.304 30.300 -0.205 0.000 1.171 156 R HN 0.576 nan 8.270 nan 0.000 0.458 157 E N 2.082 122.301 120.200 0.032 0.000 2.316 157 E HA 0.136 4.481 4.350 -0.007 0.000 0.275 157 E C -0.533 176.133 176.600 0.109 0.000 1.029 157 E CA -0.171 56.270 56.400 0.068 0.000 0.871 157 E CB 1.505 31.239 29.700 0.056 0.000 1.022 157 E HN 0.196 nan 8.360 nan 0.000 0.418 158 V N 6.013 125.997 119.914 0.116 0.000 2.266 158 V HA 0.222 4.337 4.120 -0.007 0.000 0.271 158 V C -2.284 173.863 176.094 0.088 0.000 1.032 158 V CA -1.773 60.597 62.300 0.116 0.000 0.806 158 V CB 0.775 32.673 31.823 0.126 0.000 1.052 158 V HN 0.549 nan 8.190 nan 0.000 0.449 159 P HA 0.590 nan 4.420 nan 0.000 0.274 159 P C -0.635 176.705 177.300 0.067 0.000 1.504 159 P CA -0.078 63.062 63.100 0.066 0.000 1.011 159 P CB 1.199 32.935 31.700 0.059 0.000 1.366 160 I N 1.220 121.831 120.570 0.067 0.000 2.908 160 I HA 0.297 4.463 4.170 -0.007 0.000 0.300 160 I C -1.127 175.027 176.117 0.062 0.000 1.385 160 I CA -0.847 60.501 61.300 0.079 0.000 1.004 160 I CB 2.575 40.651 38.000 0.127 0.000 1.309 160 I HN 0.036 nan 8.210 nan 0.000 0.449 161 D N 4.928 125.366 120.400 0.064 0.000 2.389 161 D HA 0.133 4.768 4.640 -0.007 0.000 0.247 161 D C 0.956 177.292 176.300 0.061 0.000 1.128 161 D CA 0.304 54.331 54.000 0.046 0.000 0.884 161 D CB 1.489 42.316 40.800 0.045 0.000 1.194 161 D HN 0.572 nan 8.370 nan 0.000 0.441 162 L N 3.723 124.944 121.223 -0.003 0.000 2.127 162 L HA -0.122 4.214 4.340 -0.007 0.000 0.211 162 L C 2.165 179.097 176.870 0.103 0.000 1.089 162 L CA 0.991 55.801 54.840 -0.050 0.000 0.757 162 L CB -0.004 41.966 42.059 -0.148 0.000 0.899 162 L HN 0.317 nan 8.230 nan 0.000 0.434 163 R N -0.595 119.952 120.500 0.078 0.000 2.346 163 R HA 0.056 4.392 4.340 -0.007 0.000 0.225 163 R C 0.258 176.613 176.300 0.093 0.000 0.987 163 R CA 0.078 56.224 56.100 0.078 0.000 1.106 163 R CB 0.047 30.367 30.300 0.035 0.000 1.090 163 R HN 0.449 nan 8.270 nan 0.000 0.502 164 Q N -0.293 119.597 119.800 0.151 0.000 2.962 164 Q HA 0.128 4.463 4.340 -0.007 0.000 0.282 164 Q C -1.018 175.059 176.000 0.129 0.000 1.058 164 Q CA -0.707 55.162 55.803 0.111 0.000 0.854 164 Q CB 1.378 30.176 28.738 0.100 0.000 1.441 164 Q HN -0.148 nan 8.270 nan 0.000 0.497 165 D N 1.169 121.599 120.400 0.049 0.000 2.508 165 D HA 0.028 4.664 4.640 -0.007 0.000 0.224 165 D C 0.197 176.482 176.300 -0.025 0.000 1.171 165 D CA -0.023 53.946 54.000 -0.052 0.000 1.006 165 D CB -0.001 40.761 40.800 -0.062 0.000 1.073 165 D HN 0.514 nan 8.370 nan 0.000 0.513 166 W N 1.835 123.125 121.300 -0.017 0.000 2.640 166 W HA 0.149 4.805 4.660 -0.007 0.000 0.268 166 W C -1.498 175.009 176.519 -0.020 0.000 1.263 166 W CA 0.001 57.337 57.345 -0.014 0.000 1.344 166 W CB -1.737 27.717 29.460 -0.010 0.000 1.093 166 W HN 0.215 nan 8.180 nan 0.000 0.603 167 P HA -0.155 nan 4.420 nan 0.000 0.215 167 P C -1.294 175.937 177.300 -0.115 0.000 1.163 167 P CA 2.856 65.691 63.100 -0.442 0.000 0.894 167 P CB -1.433 29.894 31.700 -0.622 0.000 0.791 168 P HA -0.150 nan 4.420 nan 0.000 0.217 168 P C 1.280 178.594 177.300 0.023 0.000 1.148 168 P CA 2.040 65.123 63.100 -0.027 0.000 0.828 168 P CB -0.631 31.050 31.700 -0.031 0.000 0.783 169 A N -1.362 121.492 122.820 0.057 0.000 2.072 169 A HA -0.035 4.281 4.320 -0.007 0.000 0.216 169 A C 1.976 179.613 177.584 0.088 0.000 1.156 169 A CA 0.604 52.691 52.037 0.083 0.000 0.701 169 A CB -1.293 17.770 19.000 0.106 0.000 0.816 169 A HN 0.119 nan 8.150 nan 0.000 0.458 170 L N -0.084 121.196 121.223 0.095 0.000 2.056 170 L HA -0.050 4.286 4.340 -0.007 0.000 0.207 170 L C 2.319 179.171 176.870 -0.029 0.000 1.078 170 L CA 1.760 56.598 54.840 -0.004 0.000 0.749 170 L CB -0.647 41.410 42.059 -0.004 0.000 0.901 170 L HN 0.305 nan 8.230 nan 0.000 0.433 171 R N -0.443 120.084 120.500 0.044 0.000 2.070 171 R HA -0.108 4.227 4.340 -0.007 0.000 0.233 171 R C 2.196 178.539 176.300 0.073 0.000 1.137 171 R CA 1.720 57.874 56.100 0.091 0.000 0.945 171 R CB -0.531 29.822 30.300 0.089 0.000 0.845 171 R HN 0.626 nan 8.270 nan 0.000 0.430 172 S N 0.185 115.922 115.700 0.062 0.000 2.547 172 S HA -0.024 4.441 4.470 -0.007 0.000 0.235 172 S C 1.802 176.455 174.600 0.090 0.000 0.980 172 S CA 0.833 59.073 58.200 0.066 0.000 0.941 172 S CB 0.090 63.322 63.200 0.052 0.000 0.763 172 S HN 0.352 nan 8.310 nan 0.000 0.532 173 A N 0.997 123.883 122.820 0.109 0.000 2.167 173 A HA 0.539 4.854 4.320 -0.007 0.000 0.214 173 A C 1.833 179.591 177.584 0.291 0.000 1.151 173 A CA 0.699 52.853 52.037 0.195 0.000 0.735 173 A CB -0.777 18.375 19.000 0.252 0.000 0.802 173 A HN 1.316 nan 8.150 nan 0.000 0.467 174 G N -2.204 106.711 108.800 0.191 0.000 2.229 174 G HA2 -0.188 3.768 3.960 -0.007 0.000 0.189 174 G HA3 -0.188 3.768 3.960 -0.007 0.000 0.189 174 G C 0.105 175.107 174.900 0.171 0.000 1.000 174 G CA -0.126 45.094 45.100 0.201 0.000 0.663 174 G HN 0.625 nan 8.290 nan 0.000 0.493 175 F N 2.558 122.372 119.950 -0.227 0.000 2.635 175 F HA 0.404 4.927 4.527 -0.007 0.000 0.379 175 F C 0.349 176.089 175.800 -0.100 0.000 1.094 175 F CA 0.539 58.316 58.000 -0.372 0.000 1.300 175 F CB 0.778 39.433 39.000 -0.575 0.000 1.035 175 F HN 0.089 nan 8.300 nan 0.000 0.581 176 D N 8.471 128.412 120.400 -0.764 0.000 2.464 176 D HA 0.285 4.920 4.640 -0.007 0.000 0.243 176 D C -1.998 173.902 176.300 -0.667 0.000 1.104 176 D CA -2.473 51.239 54.000 -0.480 0.000 0.883 176 D CB 1.221 41.842 40.800 -0.299 0.000 1.050 176 D HN 0.246 nan 8.370 nan 0.000 0.524 177 P HA -0.073 nan 4.420 nan 0.000 0.239 177 P C 0.664 177.934 177.300 -0.050 0.000 1.184 177 P CA 0.500 63.561 63.100 -0.066 0.000 0.760 177 P CB 0.190 31.993 31.700 0.171 0.000 0.884 178 S N -2.161 113.469 115.700 -0.118 0.000 2.523 178 S HA 0.403 4.869 4.470 -0.007 0.000 0.217 178 S C 1.022 175.571 174.600 -0.085 0.000 0.996 178 S CA -0.296 57.867 58.200 -0.062 0.000 0.921 178 S CB -0.231 62.943 63.200 -0.044 0.000 0.829 178 S HN 0.132 nan 8.310 nan 0.000 0.495 179 A N 1.995 124.721 122.820 -0.157 0.000 2.351 179 A HA 0.608 4.923 4.320 -0.007 0.000 0.257 179 A C 0.294 177.814 177.584 -0.106 0.000 1.087 179 A CA -0.687 51.267 52.037 -0.138 0.000 0.798 179 A CB 0.147 19.037 19.000 -0.183 0.000 1.033 179 A HN 0.525 nan 8.150 nan 0.000 0.488 180 R N 0.690 121.150 120.500 -0.067 0.000 2.538 180 R HA 0.247 4.583 4.340 -0.007 0.000 0.282 180 R C -0.414 175.831 176.300 -0.092 0.000 1.009 180 R CA 0.749 56.831 56.100 -0.029 0.000 1.063 180 R CB 0.200 30.483 30.300 -0.028 0.000 0.945 180 R HN 0.714 nan 8.270 nan 0.000 0.414 181 T N 1.560 116.111 114.554 -0.005 0.000 2.856 181 T HA 0.501 4.847 4.350 -0.007 0.000 0.283 181 T C -0.564 174.088 174.700 -0.080 0.000 1.008 181 T CA -0.740 61.275 62.100 -0.142 0.000 0.997 181 T CB 1.899 70.700 68.868 -0.113 0.000 0.992 181 T HN 0.618 nan 8.240 nan 0.000 0.454 182 A N 2.825 125.469 122.820 -0.293 0.000 2.280 182 A HA 0.591 4.907 4.320 -0.007 0.000 0.320 182 A C -1.001 176.795 177.584 0.354 0.000 1.366 182 A CA -0.795 51.296 52.037 0.090 0.000 0.938 182 A CB -0.028 18.946 19.000 -0.044 0.000 1.157 182 A HN 0.829 nan 8.150 nan 0.000 0.536 183 W N 1.637 123.239 121.300 0.503 0.000 2.381 183 W HA 0.588 5.244 4.660 -0.008 0.000 0.329 183 W C -0.237 176.534 176.519 0.419 0.000 1.157 183 W CA -0.388 57.204 57.345 0.412 0.000 1.240 183 W CB 1.388 31.022 29.460 0.289 0.000 1.199 183 W HN 0.495 nan 8.180 nan 0.000 0.579 184 L N 2.953 124.483 121.223 0.512 0.000 2.409 184 L HA 0.766 5.102 4.340 -0.007 0.000 0.272 184 L C -0.812 176.055 176.870 -0.005 0.000 0.980 184 L CA -0.867 54.056 54.840 0.138 0.000 0.826 184 L CB 1.641 43.695 42.059 -0.008 0.000 1.268 184 L HN 0.480 nan 8.230 nan 0.000 0.407 185 A N 4.630 127.360 122.820 -0.150 0.000 2.586 185 A HA 0.588 4.903 4.320 -0.007 0.000 0.320 185 A C -0.454 176.968 177.584 -0.271 0.000 1.281 185 A CA -0.471 51.468 52.037 -0.164 0.000 0.775 185 A CB 0.267 19.208 19.000 -0.099 0.000 1.122 185 A HN 0.721 nan 8.150 nan 0.000 0.470 186 E N 1.035 121.039 120.200 -0.326 0.000 2.222 186 E HA 0.498 4.844 4.350 -0.007 0.000 0.272 186 E C 1.036 177.588 176.600 -0.080 0.000 0.982 186 E CA 0.009 56.225 56.400 -0.307 0.000 0.842 186 E CB 1.095 30.569 29.700 -0.376 0.000 1.144 186 E HN 1.201 nan 8.360 nan 0.000 0.397 187 G N 2.541 111.352 108.800 0.018 0.000 2.416 187 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.301 187 G HA3 -0.260 3.695 3.960 -0.007 0.000 0.301 187 G C 0.186 175.167 174.900 0.134 0.000 0.985 187 G CA 1.051 46.216 45.100 0.109 0.000 0.934 187 G HN 0.367 nan 8.290 nan 0.000 0.513 188 L N -1.315 119.918 121.223 0.016 0.000 2.666 188 L HA 0.475 4.811 4.340 -0.007 0.000 0.184 188 L C 2.485 179.327 176.870 -0.047 0.000 1.092 188 L CA 1.040 55.900 54.840 0.034 0.000 0.857 188 L CB -0.650 41.387 42.059 -0.037 0.000 1.281 188 L HN 0.146 nan 8.230 nan 0.000 0.489 189 L N 0.006 121.162 121.223 -0.111 0.000 2.079 189 L HA -0.250 4.086 4.340 -0.007 0.000 0.210 189 L C 2.436 179.222 176.870 -0.140 0.000 1.081 189 L CA 1.678 56.441 54.840 -0.128 0.000 0.752 189 L CB -0.665 41.330 42.059 -0.107 0.000 0.896 189 L HN 0.354 nan 8.230 nan 0.000 0.433 190 M N -1.693 117.736 119.600 -0.284 0.000 2.435 190 M HA -0.194 4.281 4.480 -0.007 0.000 0.262 190 M C 1.395 177.591 176.300 -0.173 0.000 1.065 190 M CA 1.859 56.961 55.300 -0.331 0.000 1.076 190 M CB -0.886 31.347 32.600 -0.611 0.000 1.403 190 M HN 0.157 nan 8.290 nan 0.000 0.454 191 Y N -1.015 119.349 120.300 0.107 0.000 2.481 191 Y HA 0.441 4.986 4.550 -0.008 0.000 0.247 191 Y C 0.424 176.447 175.900 0.204 0.000 1.151 191 Y CA -0.879 57.314 58.100 0.154 0.000 1.238 191 Y CB 0.546 39.062 38.460 0.093 0.000 1.179 191 Y HN 0.002 nan 8.280 nan 0.000 0.524 192 L N 3.267 124.600 121.223 0.184 0.000 2.343 192 L HA 0.357 4.692 4.340 -0.007 0.000 0.275 192 L C -2.158 174.608 176.870 -0.173 0.000 1.056 192 L CA -2.206 52.632 54.840 -0.003 0.000 0.804 192 L CB 0.992 42.991 42.059 -0.101 0.000 1.203 192 L HN -0.190 nan 8.230 nan 0.000 0.440 193 P HA 0.016 nan 4.420 nan 0.000 0.271 193 P C 0.072 177.192 177.300 -0.301 0.000 1.244 193 P CA -0.202 62.474 63.100 -0.705 0.000 0.793 193 P CB 0.798 31.953 31.700 -0.909 0.000 0.984 194 A N 1.437 124.140 122.820 -0.195 0.000 1.858 194 A HA -0.171 4.144 4.320 -0.007 0.000 0.216 194 A C 2.161 179.651 177.584 -0.156 0.000 1.190 194 A CA 2.789 54.745 52.037 -0.134 0.000 0.617 194 A CB -2.205 16.754 19.000 -0.070 0.000 0.827 194 A HN 0.681 nan 8.150 nan 0.000 0.443 195 T N -1.542 112.930 114.554 -0.137 0.000 2.720 195 T HA -0.085 4.261 4.350 -0.007 0.000 0.268 195 T C 1.963 176.566 174.700 -0.161 0.000 1.037 195 T CA 2.024 64.053 62.100 -0.118 0.000 1.144 195 T CB -0.861 67.958 68.868 -0.082 0.000 0.864 195 T HN 0.723 nan 8.240 nan 0.000 0.444 196 A N 1.583 124.289 122.820 -0.189 0.000 1.948 196 A HA -0.243 4.073 4.320 -0.007 0.000 0.220 196 A C 2.467 179.890 177.584 -0.268 0.000 1.177 196 A CA 2.231 54.152 52.037 -0.194 0.000 0.636 196 A CB -1.133 17.752 19.000 -0.190 0.000 0.815 196 A HN 0.749 nan 8.150 nan 0.000 0.449 197 Q N -0.447 119.159 119.800 -0.323 0.000 2.061 197 Q HA -0.256 4.079 4.340 -0.007 0.000 0.204 197 Q C 1.336 176.951 176.000 -0.642 0.000 0.984 197 Q CA 2.043 57.541 55.803 -0.508 0.000 0.846 197 Q CB -0.205 28.302 28.738 -0.386 0.000 0.902 197 Q HN 0.630 nan 8.270 nan 0.000 0.421 198 D N -0.422 119.711 120.400 -0.444 0.000 2.117 198 D HA -0.105 4.530 4.640 -0.007 0.000 0.197 198 D C 1.773 177.909 176.300 -0.273 0.000 0.987 198 D CA 1.390 55.123 54.000 -0.445 0.000 0.829 198 D CB -0.709 40.001 40.800 -0.150 0.000 0.961 198 D HN 0.504 nan 8.370 nan 0.000 0.460 199 G N 0.956 109.641 108.800 -0.191 0.000 2.440 199 G HA2 -0.236 3.719 3.960 -0.007 0.000 0.218 199 G HA3 -0.236 3.719 3.960 -0.007 0.000 0.218 199 G C 1.625 176.444 174.900 -0.136 0.000 1.154 199 G CA 0.669 45.699 45.100 -0.117 0.000 0.767 199 G HN 0.234 nan 8.290 nan 0.000 0.552 200 L N -0.231 120.840 121.223 -0.252 0.000 1.989 200 L HA 0.089 4.424 4.340 -0.007 0.000 0.211 200 L C 2.627 179.352 176.870 -0.241 0.000 1.071 200 L CA 1.713 56.406 54.840 -0.245 0.000 0.749 200 L CB -0.529 41.245 42.059 -0.474 0.000 0.890 200 L HN 0.294 nan 8.230 nan 0.000 0.431 201 F N -1.453 118.324 119.950 -0.288 0.000 2.325 201 F HA -0.168 4.354 4.527 -0.007 0.000 0.299 201 F C 2.292 178.096 175.800 0.007 0.000 1.090 201 F CA 0.967 58.801 58.000 -0.277 0.000 1.392 201 F CB -0.579 38.013 39.000 -0.679 0.000 1.053 201 F HN 0.055 nan 8.300 nan 0.000 0.521 202 T N -0.226 114.443 114.554 0.192 0.000 2.668 202 T HA -0.185 4.161 4.350 -0.007 0.000 0.262 202 T C 1.691 176.463 174.700 0.120 0.000 1.045 202 T CA 1.545 63.783 62.100 0.230 0.000 1.152 202 T CB -0.273 68.698 68.868 0.170 0.000 0.864 202 T HN 0.251 nan 8.240 nan 0.000 0.419 203 E N 0.385 120.593 120.200 0.012 0.000 2.118 203 E HA -0.099 4.247 4.350 -0.007 0.000 0.195 203 E C 2.128 178.703 176.600 -0.042 0.000 0.992 203 E CA 0.979 57.326 56.400 -0.088 0.000 0.804 203 E CB -0.260 29.282 29.700 -0.263 0.000 0.741 203 E HN 0.473 nan 8.360 nan 0.000 0.458 204 I N 0.448 121.001 120.570 -0.028 0.000 2.179 204 I HA -0.200 3.966 4.170 -0.007 0.000 0.242 204 I C 2.536 178.693 176.117 0.067 0.000 1.088 204 I CA 1.177 62.318 61.300 -0.264 0.000 1.357 204 I CB -0.579 37.099 38.000 -0.536 0.000 1.051 204 I HN 0.195 nan 8.210 nan 0.000 0.409 205 G N 0.488 109.471 108.800 0.305 0.000 2.469 205 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.219 205 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.219 205 G C 1.709 176.722 174.900 0.188 0.000 1.150 205 G CA 0.907 46.223 45.100 0.360 0.000 0.763 205 G HN 0.515 nan 8.290 nan 0.000 0.561 206 G N 0.410 109.299 108.800 0.148 0.000 2.448 206 G HA2 -0.036 3.919 3.960 -0.007 0.000 0.219 206 G HA3 -0.036 3.919 3.960 -0.007 0.000 0.219 206 G C 1.523 176.518 174.900 0.158 0.000 1.127 206 G CA 0.488 45.654 45.100 0.111 0.000 0.766 206 G HN 0.451 nan 8.290 nan 0.000 0.552 207 L N 0.790 122.162 121.223 0.248 0.000 2.628 207 L HA 0.269 4.604 4.340 -0.007 0.000 0.229 207 L C 0.427 177.645 176.870 0.579 0.000 1.137 207 L CA -0.160 54.944 54.840 0.439 0.000 0.909 207 L CB 0.548 42.950 42.059 0.571 0.000 1.137 207 L HN -0.041 nan 8.230 nan 0.000 0.470 208 S N 0.866 116.819 115.700 0.421 0.000 2.438 208 S HA 0.650 5.116 4.470 -0.007 0.000 0.316 208 S C 0.266 174.985 174.600 0.199 0.000 1.084 208 S CA -0.684 57.779 58.200 0.438 0.000 1.107 208 S CB 1.528 64.986 63.200 0.431 0.000 0.981 208 S HN 0.226 nan 8.310 nan 0.000 0.466 209 A N 3.154 126.078 122.820 0.175 0.000 2.351 209 A HA 0.538 4.853 4.320 -0.007 0.000 0.257 209 A C 0.293 177.898 177.584 0.034 0.000 1.087 209 A CA -0.533 51.545 52.037 0.069 0.000 0.798 209 A CB 0.120 19.142 19.000 0.037 0.000 1.033 209 A HN 0.674 nan 8.150 nan 0.000 0.488 210 V N 1.737 121.648 119.914 -0.004 0.000 2.742 210 V HA 0.227 4.343 4.120 -0.007 0.000 0.302 210 V C 1.694 177.801 176.094 0.021 0.000 1.133 210 V CA 2.127 64.418 62.300 -0.015 0.000 1.284 210 V CB -0.514 31.301 31.823 -0.013 0.000 0.850 210 V HN 2.070 nan 8.190 nan 0.000 0.494 211 G N 3.444 112.273 108.800 0.048 0.000 2.195 211 G HA2 -0.247 3.708 3.960 -0.007 0.000 0.246 211 G HA3 -0.247 3.708 3.960 -0.007 0.000 0.246 211 G C 0.368 175.356 174.900 0.147 0.000 0.984 211 G CA 0.102 45.255 45.100 0.088 0.000 0.633 211 G HN 0.832 nan 8.290 nan 0.000 0.525 212 S N 1.649 117.457 115.700 0.181 0.000 2.558 212 S HA 0.435 4.900 4.470 -0.007 0.000 0.287 212 S C 0.837 175.737 174.600 0.500 0.000 1.321 212 S CA 0.105 58.498 58.200 0.322 0.000 1.048 212 S CB 0.537 64.007 63.200 0.451 0.000 0.844 212 S HN 0.561 nan 8.310 nan 0.000 0.512 213 R N 1.523 122.351 120.500 0.545 0.000 2.787 213 R HA 0.647 4.982 4.340 -0.007 0.000 0.271 213 R C -0.559 176.216 176.300 0.792 0.000 0.993 213 R CA -0.714 55.781 56.100 0.658 0.000 0.993 213 R CB 1.450 32.066 30.300 0.526 0.000 1.155 213 R HN 0.615 nan 8.270 nan 0.000 0.486 214 I N 0.265 121.206 120.570 0.618 0.000 2.569 214 I HA 0.524 4.689 4.170 -0.007 0.000 0.290 214 I C -1.381 174.815 176.117 0.132 0.000 1.088 214 I CA -0.635 60.901 61.300 0.394 0.000 1.047 214 I CB 2.064 40.029 38.000 -0.059 0.000 1.237 214 I HN 0.790 nan 8.210 nan 0.000 0.421 215 A N 7.016 129.759 122.820 -0.128 0.000 2.342 215 A HA 0.864 5.180 4.320 -0.007 0.000 0.323 215 A C -1.541 176.025 177.584 -0.030 0.000 1.125 215 A CA -0.447 51.423 52.037 -0.278 0.000 0.785 215 A CB 1.733 20.189 19.000 -0.906 0.000 1.221 215 A HN 0.472 nan 8.150 nan 0.000 0.463 216 V N 1.617 121.634 119.914 0.171 0.000 2.777 216 V HA 0.322 4.438 4.120 -0.007 0.000 0.306 216 V C -0.270 176.022 176.094 0.330 0.000 1.112 216 V CA -0.689 61.694 62.300 0.138 0.000 0.917 216 V CB 1.803 33.704 31.823 0.130 0.000 1.018 216 V HN 1.029 nan 8.190 nan 0.000 0.426 217 E N 2.537 122.917 120.200 0.299 0.000 2.289 217 E HA 0.472 4.817 4.350 -0.007 0.000 0.278 217 E C -0.062 176.640 176.600 0.170 0.000 1.032 217 E CA -0.239 56.379 56.400 0.363 0.000 0.854 217 E CB 1.123 31.019 29.700 0.327 0.000 1.046 217 E HN 0.895 nan 8.360 nan 0.000 0.409 218 T N 0.834 115.466 114.554 0.130 0.000 2.944 218 T HA 0.384 4.730 4.350 -0.007 0.000 0.284 218 T C 0.159 174.863 174.700 0.007 0.000 1.010 218 T CA -0.936 61.195 62.100 0.051 0.000 1.025 218 T CB 1.517 70.404 68.868 0.031 0.000 1.079 218 T HN 0.365 nan 8.240 nan 0.000 0.516 219 S N 1.371 117.058 115.700 -0.021 0.000 2.513 219 S HA 0.536 5.002 4.470 -0.007 0.000 0.276 219 S C -2.724 171.855 174.600 -0.035 0.000 1.254 219 S CA -1.095 57.079 58.200 -0.042 0.000 1.053 219 S CB -0.054 63.115 63.200 -0.051 0.000 0.958 219 S HN 0.622 nan 8.310 nan 0.000 0.491 220 P HA 0.267 nan 4.420 nan 0.000 0.278 220 P C 1.024 178.303 177.300 -0.035 0.000 1.238 220 P CA -0.770 62.284 63.100 -0.077 0.000 0.794 220 P CB 0.608 32.222 31.700 -0.143 0.000 0.955 221 L N 1.545 122.740 121.223 -0.047 0.000 1.997 221 L HA -0.231 4.104 4.340 -0.007 0.000 0.216 221 L C 1.558 178.536 176.870 0.179 0.000 1.074 221 L CA 1.862 56.722 54.840 0.034 0.000 0.763 221 L CB -0.648 41.388 42.059 -0.039 0.000 0.890 221 L HN 0.589 nan 8.230 nan 0.000 0.434 222 H N -1.252 117.774 119.070 -0.074 0.000 2.610 222 H HA 0.059 4.611 4.556 -0.007 0.000 0.302 222 H C 1.776 177.044 175.328 -0.100 0.000 1.063 222 H CA 0.005 56.005 56.048 -0.079 0.000 1.159 222 H CB 0.165 29.860 29.762 -0.111 0.000 1.427 222 H HN 0.378 nan 8.280 nan 0.000 0.553 223 G N 0.578 109.394 108.800 0.026 0.000 2.470 223 G HA2 -0.275 3.680 3.960 -0.007 0.000 0.220 223 G HA3 -0.275 3.680 3.960 -0.007 0.000 0.220 223 G C 1.245 176.164 174.900 0.031 0.000 1.121 223 G CA 0.817 45.915 45.100 -0.003 0.000 0.766 223 G HN 0.359 nan 8.290 nan 0.000 0.553 224 D N -0.352 120.003 120.400 -0.074 0.000 2.305 224 D HA 0.045 4.680 4.640 -0.007 0.000 0.206 224 D C 2.389 178.588 176.300 -0.169 0.000 0.974 224 D CA 0.324 54.212 54.000 -0.186 0.000 0.871 224 D CB 0.083 40.552 40.800 -0.553 0.000 0.947 224 D HN 0.372 nan 8.370 nan 0.000 0.516 225 E N -0.192 119.930 120.200 -0.130 0.000 2.077 225 E HA -0.179 4.167 4.350 -0.007 0.000 0.193 225 E C 1.768 178.341 176.600 -0.045 0.000 0.989 225 E CA 0.644 56.984 56.400 -0.100 0.000 0.800 225 E CB -0.296 29.353 29.700 -0.085 0.000 0.746 225 E HN 0.532 nan 8.360 nan 0.000 0.452 226 W N 2.508 123.699 121.300 -0.182 0.000 2.436 226 W HA -0.087 4.570 4.660 -0.005 0.000 0.284 226 W C 2.022 178.446 176.519 -0.158 0.000 1.225 226 W CA 0.795 58.028 57.345 -0.186 0.000 1.271 226 W CB -0.147 29.167 29.460 -0.242 0.000 1.114 226 W HN -0.049 nan 8.180 nan 0.000 0.559 227 R N 1.233 121.688 120.500 -0.074 0.000 2.081 227 R HA -0.193 4.142 4.340 -0.007 0.000 0.235 227 R C 1.950 178.115 176.300 -0.225 0.000 1.131 227 R CA 2.060 58.073 56.100 -0.146 0.000 0.960 227 R CB -0.628 29.659 30.300 -0.022 0.000 0.856 227 R HN 0.253 nan 8.270 nan 0.000 0.436 228 E N -0.071 120.016 120.200 -0.189 0.000 2.130 228 E HA -0.227 4.119 4.350 -0.007 0.000 0.196 228 E C 2.195 178.656 176.600 -0.232 0.000 0.998 228 E CA 1.182 57.476 56.400 -0.176 0.000 0.806 228 E CB 0.033 29.648 29.700 -0.143 0.000 0.738 228 E HN 0.398 nan 8.360 nan 0.000 0.459 229 Q N 0.025 119.628 119.800 -0.328 0.000 2.049 229 Q HA -0.050 4.286 4.340 -0.007 0.000 0.198 229 Q C 2.234 177.913 176.000 -0.535 0.000 0.971 229 Q CA 1.028 56.591 55.803 -0.400 0.000 0.833 229 Q CB -0.244 28.234 28.738 -0.433 0.000 0.896 229 Q HN 0.383 nan 8.270 nan 0.000 0.434 230 M N 0.585 119.730 119.600 -0.757 0.000 2.088 230 M HA -0.266 4.209 4.480 -0.007 0.000 0.256 230 M C 2.245 178.155 176.300 -0.650 0.000 1.071 230 M CA 1.632 56.350 55.300 -0.969 0.000 1.097 230 M CB -0.349 31.692 32.600 -0.930 0.000 1.315 230 M HN 0.173 nan 8.290 nan 0.000 0.406 231 Q N 0.204 119.803 119.800 -0.335 0.000 1.943 231 Q HA -0.262 4.074 4.340 -0.007 0.000 0.213 231 Q C 2.168 178.109 176.000 -0.097 0.000 1.017 231 Q CA 2.362 58.085 55.803 -0.134 0.000 0.874 231 Q CB -1.119 27.559 28.738 -0.099 0.000 0.960 231 Q HN 0.572 nan 8.270 nan 0.000 0.417 232 L N 0.727 121.875 121.223 -0.125 0.000 2.012 232 L HA -0.185 4.150 4.340 -0.007 0.000 0.210 232 L C 2.218 179.060 176.870 -0.046 0.000 1.073 232 L CA 1.899 56.693 54.840 -0.076 0.000 0.748 232 L CB -0.783 41.226 42.059 -0.084 0.000 0.891 232 L HN 0.031 nan 8.230 nan 0.000 0.431 233 R N 0.242 120.691 120.500 -0.085 0.000 2.088 233 R HA -0.140 4.196 4.340 -0.007 0.000 0.232 233 R C 2.446 178.858 176.300 0.186 0.000 1.136 233 R CA 2.273 58.377 56.100 0.007 0.000 0.926 233 R CB -1.583 28.680 30.300 -0.061 0.000 0.837 233 R HN 0.554 nan 8.270 nan 0.000 0.429 234 F N 0.584 120.515 119.950 -0.032 0.000 2.250 234 F HA -0.136 4.385 4.527 -0.009 0.000 0.301 234 F C 2.722 178.487 175.800 -0.059 0.000 1.077 234 F CA 0.309 58.296 58.000 -0.021 0.000 1.348 234 F CB -0.107 38.918 39.000 0.041 0.000 1.040 234 F HN 0.078 nan 8.300 nan 0.000 0.509 235 R N 0.514 121.099 120.500 0.141 0.000 2.090 235 R HA -0.105 4.230 4.340 -0.007 0.000 0.228 235 R C 2.323 178.645 176.300 0.035 0.000 1.110 235 R CA 0.694 56.825 56.100 0.052 0.000 0.973 235 R CB -0.246 30.072 30.300 0.029 0.000 0.869 235 R HN 0.211 nan 8.270 nan 0.000 0.440 236 R N 0.197 120.724 120.500 0.044 0.000 2.092 236 R HA -0.077 4.258 4.340 -0.007 0.000 0.231 236 R C 2.005 178.323 176.300 0.030 0.000 1.119 236 R CA 1.183 57.300 56.100 0.028 0.000 0.970 236 R CB 0.017 30.332 30.300 0.025 0.000 0.864 236 R HN 0.052 nan 8.270 nan 0.000 0.440 237 V N 0.456 120.398 119.914 0.046 0.000 2.453 237 V HA -0.178 3.937 4.120 -0.007 0.000 0.247 237 V C 2.220 178.326 176.094 0.020 0.000 1.048 237 V CA 2.001 64.318 62.300 0.028 0.000 1.049 237 V CB 0.097 31.933 31.823 0.021 0.000 0.672 237 V HN 0.525 nan 8.190 nan 0.000 0.457 238 S N -0.798 114.908 115.700 0.010 0.000 2.425 238 S HA -0.135 4.331 4.470 -0.007 0.000 0.225 238 S C 1.554 176.191 174.600 0.062 0.000 1.024 238 S CA 1.068 59.307 58.200 0.066 0.000 0.951 238 S CB -0.364 62.833 63.200 -0.005 0.000 0.796 238 S HN 0.545 nan 8.310 nan 0.000 0.498 239 D N 2.632 123.047 120.400 0.024 0.000 2.092 239 D HA -0.025 4.610 4.640 -0.007 0.000 0.193 239 D C 2.244 178.540 176.300 -0.005 0.000 0.994 239 D CA 1.642 55.647 54.000 0.008 0.000 0.828 239 D CB -0.415 40.387 40.800 0.003 0.000 0.963 239 D HN 0.507 nan 8.370 nan 0.000 0.450 240 A N 0.058 122.877 122.820 -0.001 0.000 1.948 240 A HA -0.157 4.159 4.320 -0.007 0.000 0.220 240 A C 2.091 179.658 177.584 -0.028 0.000 1.177 240 A CA 1.096 53.126 52.037 -0.011 0.000 0.636 240 A CB -0.754 18.245 19.000 -0.001 0.000 0.815 240 A HN 0.292 nan 8.150 nan 0.000 0.449 241 L N -1.130 120.084 121.223 -0.014 0.000 2.599 241 L HA 0.142 4.477 4.340 -0.007 0.000 0.230 241 L C 1.541 178.272 176.870 -0.233 0.000 1.141 241 L CA 0.465 55.267 54.840 -0.064 0.000 0.877 241 L CB -0.306 41.802 42.059 0.081 0.000 1.009 241 L HN 0.615 nan 8.230 nan 0.000 0.447 242 G N 0.141 108.843 108.800 -0.163 0.000 2.225 242 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.264 242 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.264 242 G C -0.033 174.689 174.900 -0.297 0.000 1.060 242 G CA -0.401 44.574 45.100 -0.210 0.000 0.833 242 G HN 0.219 nan 8.290 nan 0.000 0.498 243 F N 1.155 121.058 119.950 -0.078 0.000 2.404 243 F HA 0.378 4.901 4.527 -0.007 0.000 0.359 243 F C 1.731 177.485 175.800 -0.077 0.000 1.134 243 F CA -0.341 57.605 58.000 -0.091 0.000 1.160 243 F CB 0.950 39.867 39.000 -0.138 0.000 1.186 243 F HN 0.298 nan 8.300 nan 0.000 0.526 244 E N 0.461 120.721 120.200 0.099 0.000 2.354 244 E HA -0.278 4.067 4.350 -0.007 0.000 0.214 244 E C 0.007 176.637 176.600 0.049 0.000 1.072 244 E CA 1.472 57.905 56.400 0.054 0.000 0.855 244 E CB -0.398 29.330 29.700 0.047 0.000 0.742 244 E HN 0.426 nan 8.360 nan 0.000 0.475 245 Q N -0.281 119.554 119.800 0.059 0.000 2.337 245 Q HA 0.541 4.877 4.340 -0.007 0.000 0.260 245 Q C -1.050 174.939 176.000 -0.018 0.000 0.982 245 Q CA -0.167 55.647 55.803 0.018 0.000 0.734 245 Q CB 2.003 30.751 28.738 0.018 0.000 1.272 245 Q HN 0.297 nan 8.270 nan 0.000 0.461 246 A N 2.475 125.291 122.820 -0.007 0.000 2.602 246 A HA -0.038 4.277 4.320 -0.007 0.000 0.256 246 A C 0.409 177.981 177.584 -0.019 0.000 0.956 246 A CA 0.341 52.372 52.037 -0.010 0.000 0.878 246 A CB -0.050 18.954 19.000 0.007 0.000 0.834 246 A HN 0.468 nan 8.150 nan 0.000 0.473 247 V N 3.667 123.563 119.914 -0.030 0.000 2.811 247 V HA 0.344 4.459 4.120 -0.007 0.000 0.302 247 V C 0.396 176.559 176.094 0.115 0.000 1.063 247 V CA 0.424 62.727 62.300 0.005 0.000 1.088 247 V CB 1.304 33.145 31.823 0.030 0.000 0.982 247 V HN 1.015 nan 8.190 nan 0.000 0.485 248 D N 3.246 123.780 120.400 0.225 0.000 2.336 248 D HA 0.233 4.869 4.640 -0.007 0.000 0.248 248 D C -0.858 175.566 176.300 0.206 0.000 1.326 248 D CA -0.351 53.754 54.000 0.174 0.000 0.973 248 D CB 1.336 42.202 40.800 0.110 0.000 1.255 248 D HN 0.209 nan 8.370 nan 0.000 0.558 249 V N 2.241 122.260 119.914 0.174 0.000 2.461 249 V HA 0.194 4.309 4.120 -0.007 0.000 0.275 249 V C 0.958 177.096 176.094 0.073 0.000 1.047 249 V CA -0.640 61.747 62.300 0.144 0.000 0.955 249 V CB 1.116 33.006 31.823 0.111 0.000 0.988 249 V HN 0.572 nan 8.190 nan 0.000 0.471 250 Q N 3.610 123.440 119.800 0.049 0.000 2.247 250 Q HA 0.043 4.378 4.340 -0.007 0.000 0.288 250 Q C 0.071 176.112 176.000 0.068 0.000 1.079 250 Q CA 0.166 55.952 55.803 -0.028 0.000 0.932 250 Q CB 0.444 29.018 28.738 -0.273 0.000 1.133 250 Q HN 0.738 nan 8.270 nan 0.000 0.377 251 E N 3.839 124.057 120.200 0.031 0.000 2.373 251 E HA 0.080 4.426 4.350 -0.007 0.000 0.267 251 E C -0.517 176.167 176.600 0.139 0.000 1.032 251 E CA -0.177 56.256 56.400 0.055 0.000 0.889 251 E CB 0.698 30.397 29.700 -0.001 0.000 0.984 251 E HN 0.566 nan 8.360 nan 0.000 0.425 252 L N 4.785 126.097 121.223 0.149 0.000 2.358 252 L HA 0.188 4.524 4.340 -0.007 0.000 0.274 252 L C 1.351 178.304 176.870 0.138 0.000 1.136 252 L CA -0.062 54.894 54.840 0.192 0.000 0.970 252 L CB -0.686 41.459 42.059 0.142 0.000 1.314 252 L HN 0.635 nan 8.230 nan 0.000 0.427 253 I N -1.922 118.621 120.570 -0.046 0.000 2.676 253 I HA -0.158 4.007 4.170 -0.007 0.000 0.259 253 I C 1.039 177.012 176.117 -0.241 0.000 1.194 253 I CA 1.079 62.258 61.300 -0.202 0.000 1.473 253 I CB -0.301 37.422 38.000 -0.461 0.000 1.096 253 I HN 0.353 nan 8.210 nan 0.000 0.443 254 Y N 2.551 122.916 120.300 0.108 0.000 2.596 254 Y HA 0.128 4.674 4.550 -0.007 0.000 0.316 254 Y C 2.330 178.236 175.900 0.009 0.000 1.156 254 Y CA -0.329 57.788 58.100 0.029 0.000 1.300 254 Y CB -0.767 37.710 38.460 0.028 0.000 1.130 254 Y HN 0.326 nan 8.280 nan 0.000 0.518 255 H N -0.317 118.807 119.070 0.090 0.000 2.423 255 H HA -0.094 4.458 4.556 -0.007 0.000 0.297 255 H C 0.008 175.371 175.328 0.059 0.000 1.075 255 H CA 1.607 57.693 56.048 0.064 0.000 1.342 255 H CB -0.258 29.524 29.762 0.034 0.000 1.395 255 H HN 0.556 nan 8.280 nan 0.000 0.530 256 D N 0.082 120.188 120.400 -0.489 0.000 2.643 256 D HA 0.162 4.798 4.640 -0.007 0.000 0.244 256 D C -0.406 175.824 176.300 -0.116 0.000 1.257 256 D CA -0.529 53.314 54.000 -0.262 0.000 0.831 256 D CB 0.104 40.735 40.800 -0.281 0.000 1.043 256 D HN 0.304 nan 8.370 nan 0.000 0.488 257 E N 0.265 120.439 120.200 -0.044 0.000 2.331 257 E HA 0.190 4.536 4.350 -0.007 0.000 0.272 257 E C -0.469 176.134 176.600 0.006 0.000 1.036 257 E CA -0.709 55.691 56.400 0.000 0.000 0.864 257 E CB 0.691 30.412 29.700 0.035 0.000 1.035 257 E HN 0.175 nan 8.360 nan 0.000 0.408 258 N N 2.241 120.945 118.700 0.007 0.000 2.423 258 N HA -0.038 4.698 4.740 -0.007 0.000 0.275 258 N C -0.683 174.838 175.510 0.019 0.000 1.283 258 N CA 0.356 53.416 53.050 0.016 0.000 0.932 258 N CB 0.351 38.850 38.487 0.020 0.000 1.185 258 N HN 0.216 nan 8.380 nan 0.000 0.483 259 R N 2.721 123.235 120.500 0.023 0.000 2.387 259 R HA 0.495 4.831 4.340 -0.007 0.000 0.314 259 R C -0.582 175.742 176.300 0.039 0.000 0.958 259 R CA -0.807 55.303 56.100 0.017 0.000 0.846 259 R CB 0.832 31.138 30.300 0.009 0.000 1.147 259 R HN 0.530 nan 8.270 nan 0.000 0.447 260 A N 3.652 126.504 122.820 0.054 0.000 2.587 260 A HA 0.048 4.363 4.320 -0.007 0.000 0.235 260 A C 0.074 177.714 177.584 0.094 0.000 1.044 260 A CA -0.046 52.064 52.037 0.122 0.000 0.754 260 A CB 0.229 19.333 19.000 0.173 0.000 0.968 260 A HN 0.552 nan 8.150 nan 0.000 0.509 261 V N 4.748 124.728 119.914 0.110 0.000 2.479 261 V HA -0.010 4.106 4.120 -0.007 0.000 0.281 261 V C 1.622 177.780 176.094 0.107 0.000 1.031 261 V CA 0.198 62.545 62.300 0.078 0.000 1.038 261 V CB 0.978 32.834 31.823 0.056 0.000 0.981 261 V HN 0.760 nan 8.190 nan 0.000 0.478 262 V N 4.832 124.782 119.914 0.060 0.000 2.343 262 V HA -0.232 3.883 4.120 -0.007 0.000 0.247 262 V C 2.335 178.424 176.094 -0.009 0.000 1.051 262 V CA 2.465 64.778 62.300 0.021 0.000 1.036 262 V CB -0.756 31.069 31.823 0.003 0.000 0.654 262 V HN 1.036 nan 8.190 nan 0.000 0.451 263 A N -0.067 122.754 122.820 0.002 0.000 1.855 263 A HA -0.214 4.101 4.320 -0.007 0.000 0.215 263 A C 1.969 179.580 177.584 0.044 0.000 1.191 263 A CA 1.834 53.867 52.037 -0.005 0.000 0.613 263 A CB -0.760 18.239 19.000 -0.002 0.000 0.829 263 A HN 0.512 nan 8.150 nan 0.000 0.442 264 D N -1.151 119.288 120.400 0.064 0.000 2.154 264 D HA -0.242 4.393 4.640 -0.007 0.000 0.190 264 D C 1.527 177.899 176.300 0.120 0.000 1.003 264 D CA 1.612 55.657 54.000 0.075 0.000 0.849 264 D CB -0.579 40.266 40.800 0.074 0.000 0.942 264 D HN 0.733 nan 8.370 nan 0.000 0.446 265 W N 1.051 122.357 121.300 0.009 0.000 2.335 265 W HA -0.144 4.512 4.660 -0.007 0.000 0.311 265 W C 2.203 178.791 176.519 0.115 0.000 1.213 265 W CA 1.219 58.611 57.345 0.079 0.000 1.274 265 W CB -0.327 29.151 29.460 0.030 0.000 1.148 265 W HN -0.045 nan 8.180 nan 0.000 0.498 266 L N 0.554 121.976 121.223 0.332 0.000 1.994 266 L HA -0.303 4.033 4.340 -0.007 0.000 0.208 266 L C 2.323 179.316 176.870 0.206 0.000 1.071 266 L CA 1.540 56.500 54.840 0.199 0.000 0.745 266 L CB -1.236 40.718 42.059 -0.175 0.000 0.892 266 L HN 0.024 nan 8.230 nan 0.000 0.431 267 N N 0.434 119.190 118.700 0.094 0.000 2.258 267 N HA -0.182 4.553 4.740 -0.007 0.000 0.187 267 N C 1.716 177.194 175.510 -0.053 0.000 1.012 267 N CA 1.210 54.284 53.050 0.040 0.000 0.870 267 N CB -0.238 38.256 38.487 0.012 0.000 0.977 267 N HN 0.372 nan 8.380 nan 0.000 0.434 268 R N -0.354 120.057 120.500 -0.148 0.000 2.310 268 R HA 0.054 4.389 4.340 -0.007 0.000 0.202 268 R C -0.018 175.842 176.300 -0.733 0.000 0.933 268 R CA 0.362 56.222 56.100 -0.400 0.000 1.054 268 R CB 0.134 30.145 30.300 -0.482 0.000 0.985 268 R HN 0.362 nan 8.270 nan 0.000 0.489 269 H N -1.554 117.379 119.070 -0.228 0.000 2.924 269 H HA 0.232 4.784 4.556 -0.007 0.000 0.229 269 H C 0.433 175.757 175.328 -0.007 0.000 1.345 269 H CA 0.262 56.196 56.048 -0.191 0.000 1.044 269 H CB 1.343 30.839 29.762 -0.442 0.000 2.221 269 H HN 0.242 nan 8.280 nan 0.000 0.574 270 G N -0.411 108.386 108.800 -0.006 0.000 2.132 270 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.234 270 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.234 270 G C -0.457 174.289 174.900 -0.257 0.000 0.989 270 G CA -0.182 44.831 45.100 -0.145 0.000 0.676 270 G HN 0.312 nan 8.290 nan 0.000 0.522 271 W N -0.987 120.298 121.300 -0.024 0.000 2.820 271 W HA 0.814 5.470 4.660 -0.007 0.000 0.350 271 W C 0.376 176.822 176.519 -0.122 0.000 1.116 271 W CA -1.398 55.915 57.345 -0.053 0.000 1.146 271 W CB 1.086 30.527 29.460 -0.031 0.000 1.433 271 W HN 0.175 nan 8.180 nan 0.000 0.561 272 R N 1.451 121.938 120.500 -0.021 0.000 2.295 272 R HA 0.773 5.108 4.340 -0.007 0.000 0.324 272 R C -0.830 175.398 176.300 -0.120 0.000 0.968 272 R CA -0.229 55.788 56.100 -0.138 0.000 0.837 272 R CB 0.714 30.845 30.300 -0.281 0.000 1.133 272 R HN 0.566 nan 8.270 nan 0.000 0.450 273 A N 2.692 125.502 122.820 -0.016 0.000 2.380 273 A HA 0.785 5.101 4.320 -0.007 0.000 0.315 273 A C -1.035 176.564 177.584 0.026 0.000 1.101 273 A CA -0.633 51.405 52.037 0.003 0.000 0.771 273 A CB 1.949 20.937 19.000 -0.020 0.000 1.287 273 A HN 0.683 nan 8.150 nan 0.000 0.436 274 T N 0.485 115.070 114.554 0.052 0.000 2.909 274 T HA 0.710 5.055 4.350 -0.007 0.000 0.299 274 T C -0.427 174.306 174.700 0.054 0.000 1.073 274 T CA -0.010 62.124 62.100 0.056 0.000 0.999 274 T CB 1.815 70.735 68.868 0.087 0.000 1.098 274 T HN 1.378 nan 8.240 nan 0.000 0.477 275 A N 1.960 124.793 122.820 0.021 0.000 2.304 275 A HA 0.758 5.074 4.320 -0.007 0.000 0.323 275 A C -0.513 177.050 177.584 -0.033 0.000 1.195 275 A CA -0.668 51.362 52.037 -0.011 0.000 0.826 275 A CB 1.248 20.223 19.000 -0.042 0.000 1.184 275 A HN 0.651 nan 8.150 nan 0.000 0.496 276 Q N 1.892 121.647 119.800 -0.076 0.000 2.341 276 Q HA 0.516 4.852 4.340 -0.007 0.000 0.268 276 Q C -0.254 175.546 176.000 -0.333 0.000 1.013 276 Q CA -0.247 55.472 55.803 -0.140 0.000 0.798 276 Q CB 1.384 30.089 28.738 -0.055 0.000 1.253 276 Q HN 0.875 nan 8.270 nan 0.000 0.457 277 S N 2.786 118.292 115.700 -0.324 0.000 2.580 277 S HA 0.523 4.988 4.470 -0.007 0.000 0.274 277 S C 1.054 175.300 174.600 -0.590 0.000 1.329 277 S CA -0.116 57.831 58.200 -0.420 0.000 1.036 277 S CB 1.422 64.442 63.200 -0.300 0.000 0.919 277 S HN 0.846 nan 8.310 nan 0.000 0.515 278 A N 3.242 125.619 122.820 -0.738 0.000 1.908 278 A HA 0.057 4.373 4.320 -0.007 0.000 0.218 278 A C -0.406 176.906 177.584 -0.453 0.000 1.181 278 A CA 1.493 53.088 52.037 -0.736 0.000 0.627 278 A CB -2.118 16.621 19.000 -0.435 0.000 0.818 278 A HN 0.745 nan 8.150 nan 0.000 0.445 279 P HA -0.113 nan 4.420 nan 0.000 0.216 279 P C 0.391 177.262 177.300 -0.716 0.000 1.150 279 P CA 1.514 64.045 63.100 -0.948 0.000 0.837 279 P CB -0.088 30.878 31.700 -1.223 0.000 0.786 280 D N -1.171 118.936 120.400 -0.488 0.000 2.144 280 D HA -0.149 4.486 4.640 -0.007 0.000 0.200 280 D C 1.955 178.126 176.300 -0.214 0.000 0.978 280 D CA 1.007 54.811 54.000 -0.327 0.000 0.833 280 D CB -0.463 40.190 40.800 -0.245 0.000 0.961 280 D HN 0.140 nan 8.370 nan 0.000 0.470 281 E N 0.081 120.161 120.200 -0.200 0.000 2.072 281 E HA -0.057 4.288 4.350 -0.007 0.000 0.190 281 E C 1.980 178.573 176.600 -0.011 0.000 0.982 281 E CA 0.911 57.274 56.400 -0.061 0.000 0.803 281 E CB -0.148 29.549 29.700 -0.006 0.000 0.755 281 E HN 0.221 nan 8.360 nan 0.000 0.453 282 M N -0.328 119.255 119.600 -0.029 0.000 2.159 282 M HA -0.103 4.373 4.480 -0.007 0.000 0.263 282 M C 2.409 178.756 176.300 0.079 0.000 1.063 282 M CA 1.422 56.764 55.300 0.070 0.000 1.110 282 M CB -0.185 32.524 32.600 0.181 0.000 1.374 282 M HN 0.015 nan 8.290 nan 0.000 0.411 283 R N 0.421 120.903 120.500 -0.031 0.000 2.081 283 R HA -0.163 4.172 4.340 -0.007 0.000 0.235 283 R C 2.308 178.609 176.300 0.002 0.000 1.131 283 R CA 1.838 57.927 56.100 -0.018 0.000 0.960 283 R CB -0.298 29.905 30.300 -0.162 0.000 0.856 283 R HN 0.479 nan 8.270 nan 0.000 0.436 284 R N 0.394 120.885 120.500 -0.014 0.000 2.115 284 R HA -0.051 4.285 4.340 -0.007 0.000 0.230 284 R C 1.856 178.173 176.300 0.028 0.000 1.111 284 R CA 1.534 57.638 56.100 0.007 0.000 0.976 284 R CB -0.574 29.731 30.300 0.008 0.000 0.870 284 R HN 0.227 nan 8.270 nan 0.000 0.445 285 V N -1.887 118.051 119.914 0.040 0.000 3.646 285 V HA 0.415 4.531 4.120 -0.007 0.000 0.277 285 V C 1.025 177.150 176.094 0.051 0.000 1.274 285 V CA 0.246 62.573 62.300 0.045 0.000 1.164 285 V CB -0.402 31.449 31.823 0.047 0.000 0.926 285 V HN 0.555 nan 8.190 nan 0.000 0.442 286 G N 1.321 110.159 108.800 0.063 0.000 2.198 286 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.257 286 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.257 286 G C 0.455 175.409 174.900 0.090 0.000 1.042 286 G CA 0.401 45.545 45.100 0.074 0.000 0.791 286 G HN 0.476 nan 8.290 nan 0.000 0.502 287 R N -0.831 119.741 120.500 0.120 0.000 2.629 287 R HA 0.176 4.512 4.340 -0.007 0.000 0.386 287 R C 0.008 176.416 176.300 0.179 0.000 1.071 287 R CA -0.523 55.646 56.100 0.116 0.000 1.104 287 R CB 0.172 30.525 30.300 0.087 0.000 1.370 287 R HN 0.595 nan 8.270 nan 0.000 0.574 288 W N 0.658 121.953 121.300 -0.007 0.000 2.429 288 W HA 0.552 5.209 4.660 -0.006 0.000 0.314 288 W C -0.888 175.637 176.519 0.010 0.000 1.062 288 W CA -0.771 56.566 57.345 -0.014 0.000 1.211 288 W CB 1.620 31.048 29.460 -0.052 0.000 1.305 288 W HN 0.078 nan 8.180 nan 0.000 0.476 289 G N 3.927 112.352 108.800 -0.625 0.000 2.329 289 G HA2 0.067 4.022 3.960 -0.007 0.000 0.309 289 G HA3 0.067 4.022 3.960 -0.007 0.000 0.309 289 G C 0.186 174.523 174.900 -0.938 0.000 1.110 289 G CA -0.320 44.436 45.100 -0.573 0.000 0.923 289 G HN 0.581 nan 8.290 nan 0.000 0.430 290 D N 2.299 122.410 120.400 -0.482 0.000 2.351 290 D HA -0.050 4.585 4.640 -0.007 0.000 0.216 290 D C 2.339 178.537 176.300 -0.170 0.000 0.968 290 D CA 1.170 55.039 54.000 -0.218 0.000 0.899 290 D CB 0.209 41.024 40.800 0.025 0.000 0.907 290 D HN 0.503 nan 8.370 nan 0.000 0.514 291 G N -0.389 108.299 108.800 -0.187 0.000 3.088 291 G HA2 0.100 4.055 3.960 -0.007 0.000 0.212 291 G HA3 0.100 4.055 3.960 -0.007 0.000 0.212 291 G C 0.618 175.460 174.900 -0.097 0.000 1.173 291 G CA -0.169 44.870 45.100 -0.103 0.000 0.779 291 G HN 0.077 nan 8.290 nan 0.000 0.540 292 V N 1.290 121.098 119.914 -0.178 0.000 3.051 292 V HA 0.216 4.331 4.120 -0.007 0.000 0.306 292 V C -1.631 174.481 176.094 0.029 0.000 1.083 292 V CA -1.545 60.704 62.300 -0.084 0.000 1.104 292 V CB 1.144 32.838 31.823 -0.216 0.000 1.027 292 V HN 0.076 nan 8.190 nan 0.000 0.483 293 P HA 0.345 nan 4.420 nan 0.000 0.276 293 P C 0.279 177.747 177.300 0.279 0.000 1.244 293 P CA -0.450 62.739 63.100 0.149 0.000 0.801 293 P CB 0.347 32.098 31.700 0.084 0.000 1.006 294 M N -1.236 118.483 119.600 0.197 0.000 2.872 294 M HA -0.331 4.145 4.480 -0.007 0.000 0.183 294 M C 1.294 177.770 176.300 0.294 0.000 0.631 294 M CA 0.911 56.322 55.300 0.186 0.000 0.672 294 M CB -2.084 30.600 32.600 0.141 0.000 2.432 294 M HN 0.498 nan 8.290 nan 0.000 0.376 295 A N 1.009 123.999 122.820 0.284 0.000 1.944 295 A HA -0.257 4.059 4.320 -0.007 0.000 0.222 295 A C 1.314 179.154 177.584 0.428 0.000 1.237 295 A CA 2.662 54.904 52.037 0.342 0.000 0.668 295 A CB -0.598 18.480 19.000 0.130 0.000 0.830 295 A HN 0.821 nan 8.150 nan 0.000 0.471 296 D N -1.363 119.190 120.400 0.254 0.000 2.427 296 D HA 0.239 4.875 4.640 -0.007 0.000 0.224 296 D C -0.377 176.001 176.300 0.131 0.000 1.157 296 D CA -0.038 54.071 54.000 0.182 0.000 0.828 296 D CB -0.055 40.818 40.800 0.122 0.000 0.974 296 D HN 0.231 nan 8.370 nan 0.000 0.498 297 D N 1.175 121.665 120.400 0.149 0.000 2.499 297 D HA 0.094 4.729 4.640 -0.007 0.000 0.225 297 D C 1.119 177.430 176.300 0.019 0.000 1.124 297 D CA -0.375 53.651 54.000 0.043 0.000 0.938 297 D CB 0.802 41.608 40.800 0.010 0.000 1.014 297 D HN -0.052 nan 8.370 nan 0.000 0.517 298 K N 1.796 122.205 120.400 0.016 0.000 2.127 298 K HA -0.165 4.151 4.320 -0.007 0.000 0.208 298 K C 0.704 177.264 176.600 -0.067 0.000 1.047 298 K CA 1.114 57.409 56.287 0.014 0.000 0.927 298 K CB 0.255 32.723 32.500 -0.054 0.000 0.716 298 K HN 0.362 nan 8.250 nan 0.000 0.450 299 D N -0.458 119.817 120.400 -0.208 0.000 2.378 299 D HA -0.040 4.596 4.640 -0.007 0.000 0.227 299 D C 0.908 176.991 176.300 -0.362 0.000 1.012 299 D CA 0.414 54.222 54.000 -0.319 0.000 0.905 299 D CB 0.366 40.831 40.800 -0.558 0.000 0.895 299 D HN 0.309 nan 8.370 nan 0.000 0.532 300 A N -0.340 122.165 122.820 -0.524 0.000 2.238 300 A HA 0.162 4.477 4.320 -0.007 0.000 0.210 300 A C 0.340 177.207 177.584 -1.195 0.000 1.179 300 A CA 0.098 51.614 52.037 -0.869 0.000 0.827 300 A CB 0.080 18.363 19.000 -1.197 0.000 0.856 300 A HN 0.031 nan 8.150 nan 0.000 0.488 301 F N -1.510 118.260 119.950 -0.301 0.000 2.577 301 F HA 0.672 5.194 4.527 -0.008 0.000 0.318 301 F C 0.663 176.304 175.800 -0.266 0.000 1.065 301 F CA -0.999 56.790 58.000 -0.351 0.000 0.929 301 F CB 1.403 40.191 39.000 -0.353 0.000 1.237 301 F HN 0.045 nan 8.300 nan 0.000 0.468 302 A N 1.030 123.829 122.820 -0.036 0.000 2.366 302 A HA 0.407 4.722 4.320 -0.007 0.000 0.250 302 A C -0.091 177.365 177.584 -0.213 0.000 1.099 302 A CA -0.407 51.596 52.037 -0.057 0.000 0.794 302 A CB 0.173 19.237 19.000 0.106 0.000 1.056 302 A HN 0.760 nan 8.150 nan 0.000 0.499 303 E N -0.513 119.569 120.200 -0.197 0.000 2.232 303 E HA 0.514 4.859 4.350 -0.007 0.000 0.264 303 E C -1.482 174.961 176.600 -0.261 0.000 0.973 303 E CA -0.304 55.896 56.400 -0.332 0.000 0.849 303 E CB 1.342 30.935 29.700 -0.178 0.000 1.198 303 E HN 0.522 nan 8.360 nan 0.000 0.407 304 F N 0.570 120.375 119.950 -0.242 0.000 2.427 304 F HA 0.376 4.898 4.527 -0.008 0.000 0.346 304 F C -0.051 175.665 175.800 -0.140 0.000 1.120 304 F CA -1.122 56.691 58.000 -0.311 0.000 1.033 304 F CB 1.557 39.914 39.000 -1.071 0.000 1.126 304 F HN -0.005 nan 8.300 nan 0.000 0.462 305 V N 2.518 122.550 119.914 0.197 0.000 2.540 305 V HA 0.477 4.592 4.120 -0.007 0.000 0.302 305 V C -0.220 175.953 176.094 0.132 0.000 1.035 305 V CA -0.436 61.935 62.300 0.118 0.000 0.873 305 V CB 2.109 33.951 31.823 0.032 0.000 0.992 305 V HN 0.781 nan 8.190 nan 0.000 0.428 306 T N 3.467 118.101 114.554 0.134 0.000 2.876 306 T HA 0.854 5.199 4.350 -0.007 0.000 0.289 306 T C -0.644 174.135 174.700 0.131 0.000 1.014 306 T CA -0.212 61.981 62.100 0.155 0.000 0.986 306 T CB 1.718 70.731 68.868 0.241 0.000 1.021 306 T HN 1.085 nan 8.240 nan 0.000 0.458 307 A N 3.110 126.038 122.820 0.180 0.000 2.566 307 A HA 0.697 5.012 4.320 -0.007 0.000 0.297 307 A C -1.131 176.713 177.584 0.434 0.000 1.059 307 A CA -0.942 51.201 52.037 0.178 0.000 0.691 307 A CB 1.112 20.122 19.000 0.015 0.000 1.282 307 A HN 0.959 nan 8.150 nan 0.000 0.401 308 H N 0.492 119.837 119.070 0.459 0.000 2.573 308 H HA 0.760 5.311 4.556 -0.007 0.000 0.351 308 H C -0.392 175.177 175.328 0.401 0.000 1.163 308 H CA -0.950 55.369 56.048 0.453 0.000 1.205 308 H CB 1.468 31.388 29.762 0.264 0.000 1.605 308 H HN 0.618 nan 8.280 nan 0.000 0.525 309 R N 2.275 122.944 120.500 0.282 0.000 2.248 309 R HA 0.264 4.600 4.340 -0.007 0.000 0.328 309 R C -0.418 175.831 176.300 -0.085 0.000 1.067 309 R CA -0.263 55.668 56.100 -0.282 0.000 0.924 309 R CB -0.352 29.639 30.300 -0.516 0.000 1.013 309 R HN 0.600 nan 8.270 nan 0.000 0.454 310 L N 0.000 121.143 121.223 -0.134 0.000 2.949 310 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 310 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 310 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 310 L HN 0.000 nan 8.230 nan 0.000 0.502