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 3n25_1_F DATA FIRST_RESID 11 DATA SEQUENCE FIQTQQLHAA MADTFLEHKC RLDIDSAPIT ARNTGIICTI GPASRSVETL DATA SEQUENCE KEMIKSGMNV ARMNFSHGTH EYHAETIKNV RTATESFASD PILYRPVAVA DATA SEQUENCE LDTKGPEIRT GLIKXXXTAE VELKKGATLK ITLDNAYMEK CDENILWLDY DATA SEQUENCE KNICKVVDVG SKVYVDDGLI SLQVKQKXXD FLVTEVENGG FLGSKKGVNL DATA SEQUENCE PGAAVDLPAV SEKDIQDLKF GVEQDVDMVF ASFIRKAADV HEVRKILGEK DATA SEQUENCE GKNIKIISKI ENHEGVRRFD EILEASDGIM VARGDLGIEI PAEKVFLAQK DATA SEQUENCE MIIGRCNRAG KPVICATQML ESMIKKPRPT RAEGSDVANA VLDGADCIML DATA SEQUENCE SGETAKGDYP LEAVRMQHLI AREAEAAMFH RKLFEELARA SSQSTDLMEA DATA SEQUENCE MAMGSVEASY KCLAAALIVL TESGRSAHQV ARYRPRAPII AVTRNHQTAR DATA SEQUENCE QAHLYRGIFP VVCKDPVQEA WAEDVDLRVN LAMNVGKARG FFKKGDVVIV DATA SEQUENCE LTGWRPGSGF TNTMRVVPVP 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.771 175.800 -0.048 0.000 0.967 11 F CA 0.000 57.980 58.000 -0.034 0.000 1.383 11 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 12 I N 6.190 126.429 120.570 -0.553 0.000 2.315 12 I HA 0.268 4.438 4.170 0.000 0.000 0.291 12 I C -0.031 175.751 176.117 -0.558 0.000 1.006 12 I CA -0.419 60.640 61.300 -0.402 0.000 1.265 12 I CB 1.429 39.253 38.000 -0.292 0.000 1.387 12 I HN 0.537 nan 8.210 nan 0.000 0.475 13 Q N 4.196 123.927 119.800 -0.115 0.000 2.392 13 Q HA 0.161 4.501 4.340 0.000 0.000 0.262 13 Q C 0.390 176.387 176.000 -0.006 0.000 1.003 13 Q CA -0.162 55.702 55.803 0.102 0.000 0.888 13 Q CB 0.666 29.521 28.738 0.195 0.000 1.260 13 Q HN 0.700 nan 8.270 nan 0.000 0.435 14 T N -1.273 113.316 114.554 0.059 0.000 2.816 14 T HA 0.088 4.438 4.350 0.000 0.000 0.282 14 T C 0.413 175.139 174.700 0.043 0.000 0.993 14 T CA -0.712 61.404 62.100 0.026 0.000 0.994 14 T CB 1.207 70.106 68.868 0.052 0.000 1.025 14 T HN 0.799 nan 8.240 nan 0.000 0.529 15 Q N 0.395 120.212 119.800 0.028 0.000 2.487 15 Q HA -0.251 4.089 4.340 0.000 0.000 0.279 15 Q C -0.283 175.748 176.000 0.052 0.000 1.228 15 Q CA 0.639 56.465 55.803 0.039 0.000 0.873 15 Q CB -1.386 27.376 28.738 0.040 0.000 1.260 15 Q HN 0.817 nan 8.270 nan 0.000 0.471 16 Q N -2.063 117.759 119.800 0.036 0.000 2.435 16 Q HA -0.248 4.093 4.340 0.000 0.000 0.286 16 Q C 0.587 176.622 176.000 0.059 0.000 1.229 16 Q CA 1.548 57.370 55.803 0.031 0.000 0.884 16 Q CB -1.838 26.908 28.738 0.014 0.000 1.245 16 Q HN 0.728 nan 8.270 nan 0.000 0.488 17 L N -1.238 120.032 121.223 0.079 0.000 2.217 17 L HA -0.131 4.210 4.340 0.000 0.000 0.211 17 L C 2.449 179.384 176.870 0.108 0.000 1.107 17 L CA 1.211 56.105 54.840 0.091 0.000 0.783 17 L CB -0.386 41.732 42.059 0.098 0.000 0.919 17 L HN 0.490 nan 8.230 nan 0.000 0.442 18 H N 0.163 119.240 119.070 0.012 0.000 2.326 18 H HA -0.149 4.407 4.556 0.000 0.000 0.301 18 H C 2.167 177.478 175.328 -0.027 0.000 1.081 18 H CA 1.339 57.386 56.048 -0.001 0.000 1.334 18 H CB 0.427 30.183 29.762 -0.011 0.000 1.385 18 H HN 0.340 nan 8.280 nan 0.000 0.504 19 A N 1.179 123.921 122.820 -0.129 0.000 1.978 19 A HA -0.114 4.206 4.320 0.000 0.000 0.220 19 A C 2.604 180.143 177.584 -0.075 0.000 1.170 19 A CA 1.491 53.381 52.037 -0.246 0.000 0.636 19 A CB -0.938 17.815 19.000 -0.411 0.000 0.810 19 A HN 0.578 nan 8.150 nan 0.000 0.448 20 A N -1.171 121.667 122.820 0.029 0.000 2.024 20 A HA -0.088 4.232 4.320 0.000 0.000 0.220 20 A C 1.944 179.576 177.584 0.079 0.000 1.164 20 A CA 1.746 53.845 52.037 0.103 0.000 0.643 20 A CB -0.392 18.673 19.000 0.107 0.000 0.806 20 A HN 0.430 nan 8.150 nan 0.000 0.451 21 M N -0.410 119.185 119.600 -0.008 0.000 2.561 21 M HA 0.227 4.707 4.480 0.000 0.000 0.238 21 M C 1.102 177.389 176.300 -0.022 0.000 1.131 21 M CA 0.038 55.331 55.300 -0.013 0.000 1.046 21 M CB -1.397 31.183 32.600 -0.034 0.000 1.532 21 M HN 0.388 nan 8.290 nan 0.000 0.497 22 A N 0.911 123.698 122.820 -0.054 0.000 2.483 22 A HA 0.071 4.392 4.320 0.000 0.000 0.238 22 A C 0.602 178.271 177.584 0.142 0.000 1.070 22 A CA 0.102 52.115 52.037 -0.039 0.000 0.770 22 A CB 0.123 19.024 19.000 -0.164 0.000 1.008 22 A HN 0.333 nan 8.150 nan 0.000 0.497 23 D N -0.682 119.773 120.400 0.092 0.000 2.249 23 D HA 0.080 4.720 4.640 0.000 0.000 0.205 23 D C 0.878 177.252 176.300 0.123 0.000 0.962 23 D CA 1.901 55.955 54.000 0.090 0.000 0.860 23 D CB 0.170 40.997 40.800 0.045 0.000 0.955 23 D HN 0.739 nan 8.370 nan 0.000 0.505 24 T N -3.545 111.110 114.554 0.167 0.000 2.916 24 T HA 0.332 4.682 4.350 0.000 0.000 0.292 24 T C 0.532 175.401 174.700 0.282 0.000 1.055 24 T CA -0.828 61.393 62.100 0.201 0.000 1.009 24 T CB 0.983 69.952 68.868 0.168 0.000 1.118 24 T HN -0.202 nan 8.240 nan 0.000 0.497 25 F N 0.237 120.420 119.950 0.387 0.000 2.126 25 F HA 0.002 4.529 4.527 0.000 0.000 0.299 25 F C 2.258 178.141 175.800 0.138 0.000 1.096 25 F CA 1.056 59.247 58.000 0.319 0.000 1.255 25 F CB -0.619 38.523 39.000 0.237 0.000 0.997 25 F HN 0.454 nan 8.300 nan 0.000 0.479 26 L N 0.587 121.981 121.223 0.285 0.000 1.989 26 L HA -0.240 4.100 4.340 0.000 0.000 0.211 26 L C 2.403 179.309 176.870 0.061 0.000 1.071 26 L CA 2.087 57.012 54.840 0.141 0.000 0.749 26 L CB -0.860 41.264 42.059 0.108 0.000 0.890 26 L HN 0.147 nan 8.230 nan 0.000 0.431 27 E N -1.539 118.687 120.200 0.044 0.000 2.153 27 E HA -0.314 4.036 4.350 0.000 0.000 0.194 27 E C 2.201 178.735 176.600 -0.111 0.000 0.988 27 E CA 1.558 57.943 56.400 -0.026 0.000 0.811 27 E CB -0.271 29.416 29.700 -0.021 0.000 0.746 27 E HN 0.711 nan 8.360 nan 0.000 0.466 28 H N 0.117 119.017 119.070 -0.284 0.000 2.352 28 H HA -0.036 4.520 4.556 0.000 0.000 0.299 28 H C 1.782 176.937 175.328 -0.289 0.000 1.097 28 H CA 2.241 57.985 56.048 -0.507 0.000 1.311 28 H CB 0.127 29.204 29.762 -1.142 0.000 1.377 28 H HN 0.050 nan 8.280 nan 0.000 0.504 29 K N -0.625 119.652 120.400 -0.205 0.000 2.026 29 K HA -0.102 4.218 4.320 0.000 0.000 0.208 29 K C 2.391 178.899 176.600 -0.153 0.000 1.048 29 K CA 1.416 57.604 56.287 -0.164 0.000 0.929 29 K CB -0.241 32.250 32.500 -0.014 0.000 0.713 29 K HN 0.335 nan 8.250 nan 0.000 0.439 30 C N 0.559 119.797 119.300 -0.103 0.000 2.422 30 C HA -0.034 4.426 4.460 0.000 0.000 0.286 30 C C 2.123 177.061 174.990 -0.086 0.000 1.412 30 C CA 0.562 59.537 59.018 -0.072 0.000 1.786 30 C CB -0.952 26.765 27.740 -0.040 0.000 1.835 30 C HN 0.357 nan 8.230 nan 0.000 0.533 31 R N -0.183 120.226 120.500 -0.151 0.000 2.312 31 R HA 0.228 4.568 4.340 0.000 0.000 0.205 31 R C 0.142 176.365 176.300 -0.130 0.000 0.904 31 R CA -0.115 55.915 56.100 -0.118 0.000 1.052 31 R CB 0.004 30.187 30.300 -0.195 0.000 1.014 31 R HN 0.477 nan 8.270 nan 0.000 0.503 32 L N 2.138 123.245 121.223 -0.194 0.000 2.513 32 L HA -0.003 4.337 4.340 0.000 0.000 0.272 32 L C -0.137 176.681 176.870 -0.087 0.000 1.187 32 L CA 0.379 55.120 54.840 -0.165 0.000 0.895 32 L CB 0.085 42.040 42.059 -0.173 0.000 1.147 32 L HN -0.068 nan 8.230 nan 0.000 0.483 33 D N 3.454 123.815 120.400 -0.066 0.000 2.549 33 D HA 0.236 4.876 4.640 0.000 0.000 0.251 33 D C 0.692 176.964 176.300 -0.045 0.000 1.153 33 D CA -0.576 53.396 54.000 -0.047 0.000 0.861 33 D CB 1.572 42.351 40.800 -0.036 0.000 1.207 33 D HN 0.450 nan 8.370 nan 0.000 0.543 34 I N -0.198 120.346 120.570 -0.043 0.000 3.334 34 I HA 0.105 4.276 4.170 0.000 0.000 0.282 34 I C 0.156 176.249 176.117 -0.041 0.000 1.313 34 I CA 0.593 61.870 61.300 -0.038 0.000 1.396 34 I CB 0.205 38.185 38.000 -0.034 0.000 1.054 34 I HN 0.009 nan 8.210 nan 0.000 0.495 35 D N 0.733 121.103 120.400 -0.051 0.000 2.398 35 D HA 0.109 4.749 4.640 0.000 0.000 0.210 35 D C 0.515 176.769 176.300 -0.077 0.000 1.094 35 D CA 0.292 54.254 54.000 -0.063 0.000 0.839 35 D CB 0.618 41.375 40.800 -0.071 0.000 0.963 35 D HN 0.216 nan 8.370 nan 0.000 0.506 36 S N 0.846 116.509 115.700 -0.062 0.000 2.411 36 S HA 0.520 4.990 4.470 0.000 0.000 0.294 36 S C 0.034 174.610 174.600 -0.040 0.000 1.115 36 S CA -0.619 57.546 58.200 -0.058 0.000 1.071 36 S CB 0.390 63.569 63.200 -0.036 0.000 0.967 36 S HN 0.189 nan 8.310 nan 0.000 0.488 37 A N 7.871 130.666 122.820 -0.043 0.000 2.450 37 A HA 0.526 4.846 4.320 0.000 0.000 0.255 37 A C -2.008 175.572 177.584 -0.007 0.000 1.096 37 A CA -1.294 50.728 52.037 -0.025 0.000 0.778 37 A CB -0.173 18.813 19.000 -0.024 0.000 1.031 37 A HN 0.690 nan 8.150 nan 0.000 0.494 38 P HA 0.149 nan 4.420 nan 0.000 0.271 38 P C 0.045 177.350 177.300 0.008 0.000 1.238 38 P CA 0.055 63.155 63.100 0.001 0.000 0.794 38 P CB 0.285 31.977 31.700 -0.014 0.000 0.959 39 I N -2.792 117.784 120.570 0.009 0.000 2.970 39 I HA 0.231 4.402 4.170 0.000 0.000 0.310 39 I C 1.296 177.425 176.117 0.021 0.000 1.010 39 I CA -0.545 60.766 61.300 0.018 0.000 1.228 39 I CB -0.226 37.779 38.000 0.008 0.000 1.433 39 I HN 0.138 nan 8.210 nan 0.000 0.573 40 T N 2.070 116.661 114.554 0.062 0.000 2.821 40 T HA 0.030 4.380 4.350 0.000 0.000 0.267 40 T C 1.080 175.862 174.700 0.138 0.000 1.046 40 T CA 1.177 63.346 62.100 0.115 0.000 1.139 40 T CB -0.303 68.661 68.868 0.160 0.000 0.871 40 T HN 0.768 nan 8.240 nan 0.000 0.454 41 A N 1.807 124.639 122.820 0.020 0.000 2.466 41 A HA 0.438 4.758 4.320 0.000 0.000 0.238 41 A C 0.601 178.146 177.584 -0.065 0.000 1.074 41 A CA -0.134 51.788 52.037 -0.192 0.000 0.774 41 A CB 0.198 18.745 19.000 -0.755 0.000 1.015 41 A HN 0.293 nan 8.150 nan 0.000 0.498 42 R N 1.701 122.210 120.500 0.016 0.000 2.483 42 R HA 0.218 4.558 4.340 0.000 0.000 0.303 42 R C -0.856 175.503 176.300 0.100 0.000 0.987 42 R CA -0.593 55.532 56.100 0.042 0.000 0.881 42 R CB 0.844 31.188 30.300 0.074 0.000 1.177 42 R HN 0.861 nan 8.270 nan 0.000 0.451 43 N N 1.168 119.911 118.700 0.071 0.000 2.424 43 N HA 0.005 4.745 4.740 0.000 0.000 0.178 43 N C -0.383 175.203 175.510 0.125 0.000 1.060 43 N CA 0.584 53.695 53.050 0.102 0.000 0.901 43 N CB 0.573 39.114 38.487 0.090 0.000 0.979 43 N HN 0.436 nan 8.380 nan 0.000 0.451 44 T N 0.635 115.254 114.554 0.109 0.000 2.743 44 T HA 0.417 4.767 4.350 0.000 0.000 0.293 44 T C 0.778 175.547 174.700 0.114 0.000 0.945 44 T CA -0.692 61.465 62.100 0.096 0.000 1.030 44 T CB 1.438 70.346 68.868 0.067 0.000 0.912 44 T HN 0.083 nan 8.240 nan 0.000 0.483 45 G N 2.581 111.446 108.800 0.109 0.000 2.491 45 G HA2 0.489 4.449 3.960 0.000 0.000 0.242 45 G HA3 0.489 4.449 3.960 0.000 0.000 0.242 45 G C -0.436 174.507 174.900 0.071 0.000 1.266 45 G CA -0.465 44.701 45.100 0.110 0.000 0.844 45 G HN 0.762 nan 8.290 nan 0.000 0.571 46 I N 1.847 122.448 120.570 0.051 0.000 2.410 46 I HA 0.318 4.488 4.170 0.000 0.000 0.286 46 I C -0.292 175.837 176.117 0.021 0.000 1.009 46 I CA -0.442 60.883 61.300 0.040 0.000 1.111 46 I CB 1.789 39.820 38.000 0.053 0.000 1.262 46 I HN 0.221 nan 8.210 nan 0.000 0.443 47 I N 5.530 126.126 120.570 0.043 0.000 2.377 47 I HA 0.422 4.592 4.170 0.000 0.000 0.293 47 I C -0.732 175.429 176.117 0.074 0.000 0.987 47 I CA -0.462 60.881 61.300 0.072 0.000 1.185 47 I CB 1.717 39.792 38.000 0.125 0.000 1.341 47 I HN 0.500 nan 8.210 nan 0.000 0.455 48 C N 3.654 122.999 119.300 0.074 0.000 2.364 48 C HA 0.382 4.842 4.460 0.000 0.000 0.324 48 C C 0.431 175.475 174.990 0.090 0.000 1.234 48 C CA -0.613 58.447 59.018 0.071 0.000 1.417 48 C CB 1.327 29.094 27.740 0.046 0.000 2.101 48 C HN 0.687 nan 8.230 nan 0.000 0.466 49 T N 5.267 119.882 114.554 0.101 0.000 2.779 49 T HA 0.293 4.644 4.350 0.000 0.000 0.296 49 T C 0.269 175.030 174.700 0.103 0.000 0.938 49 T CA 0.008 62.178 62.100 0.116 0.000 1.119 49 T CB -0.073 68.870 68.868 0.125 0.000 0.891 49 T HN 0.355 nan 8.240 nan 0.000 0.526 50 I N 3.349 123.986 120.570 0.111 0.000 2.396 50 I HA 0.657 4.827 4.170 0.000 0.000 0.292 50 I C 0.939 177.134 176.117 0.130 0.000 0.999 50 I CA -0.183 61.177 61.300 0.099 0.000 1.310 50 I CB 0.827 38.876 38.000 0.082 0.000 1.404 50 I HN 0.806 nan 8.210 nan 0.000 0.496 51 G N 6.278 115.144 108.800 0.110 0.000 2.753 51 G HA2 0.436 4.396 3.960 0.000 0.000 0.303 51 G HA3 0.436 4.396 3.960 0.000 0.000 0.303 51 G C -2.610 172.355 174.900 0.108 0.000 1.242 51 G CA -0.289 44.895 45.100 0.140 0.000 0.810 51 G HN 0.266 nan 8.290 nan 0.000 0.515 52 P HA 0.019 nan 4.420 nan 0.000 0.218 52 P C 1.713 179.033 177.300 0.034 0.000 1.148 52 P CA 2.171 65.316 63.100 0.075 0.000 0.822 52 P CB 0.138 31.869 31.700 0.052 0.000 0.784 53 A N -0.829 122.007 122.820 0.026 0.000 2.238 53 A HA 0.049 4.369 4.320 0.000 0.000 0.208 53 A C 1.726 179.317 177.584 0.012 0.000 1.177 53 A CA 1.436 53.478 52.037 0.008 0.000 0.804 53 A CB -0.733 18.266 19.000 -0.001 0.000 0.823 53 A HN 0.321 nan 8.150 nan 0.000 0.482 54 S N -1.346 114.369 115.700 0.024 0.000 2.744 54 S HA 0.046 4.516 4.470 0.000 0.000 0.265 54 S C 1.416 176.026 174.600 0.018 0.000 1.065 54 S CA 0.164 58.379 58.200 0.024 0.000 1.191 54 S CB -0.367 62.854 63.200 0.036 0.000 1.150 54 S HN 0.695 nan 8.310 nan 0.000 0.646 55 R N 2.522 123.026 120.500 0.007 0.000 2.307 55 R HA 0.137 4.477 4.340 0.000 0.000 0.199 55 R C 0.699 176.980 176.300 -0.032 0.000 1.000 55 R CA 0.769 56.856 56.100 -0.022 0.000 1.023 55 R CB -0.568 29.688 30.300 -0.073 0.000 0.908 55 R HN 0.418 nan 8.270 nan 0.000 0.473 56 S N 0.093 115.782 115.700 -0.018 0.000 2.562 56 S HA 0.066 4.537 4.470 0.000 0.000 0.281 56 S C 1.459 176.055 174.600 -0.006 0.000 1.333 56 S CA -0.638 57.552 58.200 -0.017 0.000 1.052 56 S CB 1.783 64.976 63.200 -0.011 0.000 0.884 56 S HN 0.006 nan 8.310 nan 0.000 0.506 57 V N 2.681 122.590 119.914 -0.009 0.000 2.324 57 V HA -0.216 3.904 4.120 0.000 0.000 0.250 57 V C 2.769 178.868 176.094 0.009 0.000 1.060 57 V CA 2.465 64.764 62.300 -0.002 0.000 1.042 57 V CB -1.204 30.610 31.823 -0.014 0.000 0.650 57 V HN 1.075 nan 8.190 nan 0.000 0.450 58 E N -0.102 120.100 120.200 0.004 0.000 2.058 58 E HA -0.236 4.114 4.350 0.000 0.000 0.194 58 E C 2.197 178.814 176.600 0.028 0.000 0.997 58 E CA 1.971 58.378 56.400 0.012 0.000 0.801 58 E CB -0.136 29.567 29.700 0.005 0.000 0.746 58 E HN 0.657 nan 8.360 nan 0.000 0.450 59 T N 1.222 115.789 114.554 0.022 0.000 2.867 59 T HA -0.079 4.271 4.350 0.000 0.000 0.268 59 T C 1.887 176.611 174.700 0.040 0.000 1.057 59 T CA 0.758 62.874 62.100 0.027 0.000 1.136 59 T CB -0.085 68.793 68.868 0.017 0.000 0.874 59 T HN 0.133 nan 8.240 nan 0.000 0.466 60 L N 0.474 121.722 121.223 0.042 0.000 2.056 60 L HA -0.058 4.282 4.340 0.000 0.000 0.207 60 L C 2.638 179.565 176.870 0.095 0.000 1.078 60 L CA 1.280 56.153 54.840 0.055 0.000 0.749 60 L CB -0.392 41.696 42.059 0.047 0.000 0.901 60 L HN 0.195 nan 8.230 nan 0.000 0.433 61 K N -0.279 120.200 120.400 0.130 0.000 2.044 61 K HA -0.218 4.103 4.320 0.000 0.000 0.210 61 K C 2.030 178.746 176.600 0.193 0.000 1.049 61 K CA 1.409 57.852 56.287 0.260 0.000 0.927 61 K CB -0.190 32.438 32.500 0.214 0.000 0.713 61 K HN 0.220 nan 8.250 nan 0.000 0.443 62 E N 0.642 120.909 120.200 0.112 0.000 2.106 62 E HA -0.110 4.240 4.350 0.000 0.000 0.192 62 E C 1.972 178.590 176.600 0.030 0.000 0.984 62 E CA 1.160 57.600 56.400 0.066 0.000 0.806 62 E CB -0.121 29.609 29.700 0.051 0.000 0.750 62 E HN 0.395 nan 8.360 nan 0.000 0.458 63 M N -0.160 119.458 119.600 0.031 0.000 2.296 63 M HA -0.086 4.394 4.480 0.000 0.000 0.265 63 M C 2.168 178.453 176.300 -0.025 0.000 1.064 63 M CA 1.012 56.317 55.300 0.008 0.000 1.109 63 M CB -0.236 32.375 32.600 0.018 0.000 1.396 63 M HN 0.048 nan 8.290 nan 0.000 0.430 64 I N 0.012 120.567 120.570 -0.024 0.000 2.233 64 I HA -0.229 3.941 4.170 0.000 0.000 0.243 64 I C 2.203 178.221 176.117 -0.165 0.000 1.093 64 I CA 1.254 62.494 61.300 -0.099 0.000 1.380 64 I CB -0.323 37.621 38.000 -0.093 0.000 1.067 64 I HN 0.158 nan 8.210 nan 0.000 0.413 65 K N 0.488 120.798 120.400 -0.150 0.000 2.147 65 K HA -0.096 4.224 4.320 0.000 0.000 0.205 65 K C 2.228 178.746 176.600 -0.137 0.000 1.049 65 K CA 1.396 57.586 56.287 -0.162 0.000 0.936 65 K CB -0.116 32.330 32.500 -0.090 0.000 0.722 65 K HN 0.154 nan 8.250 nan 0.000 0.446 66 S N -1.029 114.609 115.700 -0.103 0.000 2.406 66 S HA -0.001 4.470 4.470 0.000 0.000 0.228 66 S C 1.381 175.871 174.600 -0.183 0.000 1.020 66 S CA 1.185 59.318 58.200 -0.112 0.000 0.965 66 S CB 0.427 63.600 63.200 -0.045 0.000 0.798 66 S HN 0.614 nan 8.310 nan 0.000 0.488 67 G N 0.268 108.983 108.800 -0.141 0.000 3.288 67 G HA2 -0.074 3.887 3.960 0.000 0.000 0.219 67 G HA3 -0.074 3.887 3.960 0.000 0.000 0.219 67 G C 0.027 174.887 174.900 -0.066 0.000 0.944 67 G CA -0.393 44.634 45.100 -0.122 0.000 0.854 67 G HN 0.333 nan 8.290 nan 0.000 0.632 68 M N 1.357 120.912 119.600 -0.075 0.000 2.252 68 M HA 0.324 4.804 4.480 0.000 0.000 0.348 68 M C 0.903 177.102 176.300 -0.169 0.000 1.334 68 M CA 0.905 56.157 55.300 -0.080 0.000 1.071 68 M CB 0.205 32.774 32.600 -0.052 0.000 1.763 68 M HN 0.241 nan 8.290 nan 0.000 0.452 69 N N 2.466 121.028 118.700 -0.230 0.000 2.516 69 N HA 0.182 4.922 4.740 0.000 0.000 0.197 69 N C -1.038 174.203 175.510 -0.449 0.000 1.064 69 N CA -0.214 52.497 53.050 -0.565 0.000 0.866 69 N CB 0.988 39.096 38.487 -0.632 0.000 1.255 69 N HN 0.398 nan 8.380 nan 0.000 0.447 70 V N 0.983 120.792 119.914 -0.175 0.000 2.588 70 V HA 0.688 4.808 4.120 0.000 0.000 0.304 70 V C -0.910 175.183 176.094 -0.003 0.000 1.042 70 V CA -1.150 61.119 62.300 -0.051 0.000 0.877 70 V CB 1.558 33.413 31.823 0.053 0.000 0.996 70 V HN 0.120 nan 8.190 nan 0.000 0.425 71 A N 4.728 127.548 122.820 -0.001 0.000 2.260 71 A HA 0.726 5.047 4.320 0.000 0.000 0.308 71 A C -0.003 177.592 177.584 0.019 0.000 1.254 71 A CA -0.527 51.523 52.037 0.022 0.000 0.874 71 A CB 0.401 19.415 19.000 0.022 0.000 1.153 71 A HN 0.856 nan 8.150 nan 0.000 0.527 72 R N 3.741 124.276 120.500 0.060 0.000 2.229 72 R HA 0.484 4.824 4.340 0.000 0.000 0.328 72 R C -0.930 175.433 176.300 0.104 0.000 1.009 72 R CA -0.537 55.597 56.100 0.056 0.000 0.864 72 R CB 0.506 30.914 30.300 0.180 0.000 1.085 72 R HN 0.653 nan 8.270 nan 0.000 0.453 73 M N 3.954 123.617 119.600 0.106 0.000 2.055 73 M HA 0.187 4.668 4.480 0.000 0.000 0.347 73 M C -0.423 176.005 176.300 0.213 0.000 1.123 73 M CA -1.031 54.383 55.300 0.190 0.000 1.035 73 M CB 0.532 33.276 32.600 0.240 0.000 1.484 73 M HN 0.414 nan 8.290 nan 0.000 0.428 74 N N 2.802 121.634 118.700 0.220 0.000 2.402 74 N HA 0.142 4.882 4.740 0.000 0.000 0.252 74 N C -0.515 175.114 175.510 0.200 0.000 1.118 74 N CA -0.125 53.065 53.050 0.233 0.000 0.945 74 N CB 0.170 38.794 38.487 0.227 0.000 1.147 74 N HN 0.380 nan 8.380 nan 0.000 0.495 75 F N 1.445 121.371 119.950 -0.039 0.000 2.725 75 F HA 0.115 4.642 4.527 0.001 0.000 0.303 75 F C 1.962 177.775 175.800 0.023 0.000 1.167 75 F CA 0.051 58.027 58.000 -0.039 0.000 1.403 75 F CB -0.075 38.860 39.000 -0.108 0.000 1.077 75 F HN 0.460 nan 8.300 nan 0.000 0.537 76 S N -1.516 114.238 115.700 0.090 0.000 2.453 76 S HA -0.049 4.421 4.470 0.000 0.000 0.231 76 S C 0.088 174.411 174.600 -0.463 0.000 1.005 76 S CA 0.807 58.905 58.200 -0.170 0.000 0.949 76 S CB -0.339 62.709 63.200 -0.254 0.000 0.774 76 S HN 0.428 nan 8.310 nan 0.000 0.510 77 H N -1.289 117.834 119.070 0.089 0.000 2.985 77 H HA 0.612 5.168 4.556 0.000 0.000 0.360 77 H C 0.174 175.468 175.328 -0.056 0.000 1.221 77 H CA -0.278 55.769 56.048 -0.002 0.000 1.121 77 H CB 1.184 30.913 29.762 -0.056 0.000 1.854 77 H HN 0.206 nan 8.280 nan 0.000 0.551 78 G N 0.601 109.341 108.800 -0.101 0.000 2.785 78 G HA2 0.007 3.967 3.960 0.000 0.000 0.686 78 G HA3 0.007 3.967 3.960 0.000 0.000 0.686 78 G C -0.013 174.767 174.900 -0.200 0.000 1.155 78 G CA -0.506 44.339 45.100 -0.425 0.000 0.760 78 G HN 0.911 nan 8.290 nan 0.000 0.624 79 T N -0.920 113.528 114.554 -0.177 0.000 2.816 79 T HA 0.491 4.841 4.350 0.000 0.000 0.282 79 T C 1.394 176.124 174.700 0.050 0.000 0.993 79 T CA 0.501 62.584 62.100 -0.029 0.000 0.994 79 T CB 1.103 69.959 68.868 -0.021 0.000 1.025 79 T HN 0.669 nan 8.240 nan 0.000 0.529 80 H N 0.202 119.172 119.070 -0.166 0.000 2.387 80 H HA -0.105 4.451 4.556 0.000 0.000 0.299 80 H C 2.083 177.336 175.328 -0.126 0.000 1.099 80 H CA 1.568 57.367 56.048 -0.414 0.000 1.315 80 H CB 0.234 29.650 29.762 -0.576 0.000 1.380 80 H HN 0.678 nan 8.280 nan 0.000 0.513 81 E N 0.475 120.740 120.200 0.108 0.000 2.058 81 E HA -0.205 4.145 4.350 0.000 0.000 0.194 81 E C 1.948 178.614 176.600 0.111 0.000 0.997 81 E CA 1.078 57.551 56.400 0.121 0.000 0.801 81 E CB -0.616 29.134 29.700 0.084 0.000 0.746 81 E HN 0.517 nan 8.360 nan 0.000 0.450 82 Y N 0.760 121.011 120.300 -0.081 0.000 2.128 82 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 82 Y C 2.273 178.077 175.900 -0.159 0.000 1.154 82 Y CA 1.991 59.990 58.100 -0.168 0.000 1.149 82 Y CB -0.039 38.233 38.460 -0.313 0.000 0.976 82 Y HN 0.207 nan 8.280 nan 0.000 0.505 83 H N -0.827 118.318 119.070 0.124 0.000 2.462 83 H HA 0.047 4.603 4.556 0.000 0.000 0.292 83 H C 2.278 177.720 175.328 0.190 0.000 1.049 83 H CA 0.951 57.049 56.048 0.083 0.000 1.334 83 H CB -0.427 29.294 29.762 -0.068 0.000 1.404 83 H HN 0.521 nan 8.280 nan 0.000 0.544 84 A N 0.938 123.995 122.820 0.395 0.000 1.930 84 A HA -0.156 4.164 4.320 0.000 0.000 0.217 84 A C 2.346 180.008 177.584 0.130 0.000 1.175 84 A CA 1.492 53.736 52.037 0.344 0.000 0.627 84 A CB -0.241 18.996 19.000 0.395 0.000 0.815 84 A HN 0.427 nan 8.150 nan 0.000 0.443 85 E N -0.658 119.565 120.200 0.038 0.000 2.072 85 E HA -0.123 4.227 4.350 0.000 0.000 0.190 85 E C 1.945 178.494 176.600 -0.084 0.000 0.982 85 E CA 1.437 57.808 56.400 -0.048 0.000 0.803 85 E CB -0.078 29.552 29.700 -0.118 0.000 0.755 85 E HN 0.570 nan 8.360 nan 0.000 0.453 86 T N 1.600 116.072 114.554 -0.136 0.000 2.652 86 T HA -0.190 4.160 4.350 0.000 0.000 0.267 86 T C 1.938 176.639 174.700 0.001 0.000 1.039 86 T CA 1.576 63.619 62.100 -0.095 0.000 1.153 86 T CB -0.312 68.513 68.868 -0.071 0.000 0.863 86 T HN 0.173 nan 8.240 nan 0.000 0.428 87 I N 0.916 121.519 120.570 0.056 0.000 2.151 87 I HA -0.252 3.918 4.170 0.000 0.000 0.243 87 I C 2.727 178.861 176.117 0.028 0.000 1.080 87 I CA 1.490 62.823 61.300 0.054 0.000 1.339 87 I CB -0.377 37.662 38.000 0.065 0.000 1.039 87 I HN 0.197 nan 8.210 nan 0.000 0.409 88 K N 0.849 121.261 120.400 0.021 0.000 2.044 88 K HA -0.248 4.072 4.320 0.000 0.000 0.210 88 K C 1.907 178.511 176.600 0.006 0.000 1.049 88 K CA 2.017 58.310 56.287 0.011 0.000 0.927 88 K CB -0.137 32.367 32.500 0.006 0.000 0.713 88 K HN 0.287 nan 8.250 nan 0.000 0.443 89 N N 0.467 119.163 118.700 -0.007 0.000 2.166 89 N HA -0.127 4.613 4.740 0.000 0.000 0.186 89 N C 1.789 177.306 175.510 0.012 0.000 1.019 89 N CA 0.821 53.866 53.050 -0.008 0.000 0.856 89 N CB -0.357 38.112 38.487 -0.030 0.000 0.993 89 N HN -0.006 nan 8.380 nan 0.000 0.426 90 V N 1.381 121.307 119.914 0.020 0.000 2.295 90 V HA -0.203 3.917 4.120 0.000 0.000 0.246 90 V C 2.282 178.408 176.094 0.053 0.000 1.049 90 V CA 1.613 63.935 62.300 0.037 0.000 1.024 90 V CB -0.278 31.567 31.823 0.037 0.000 0.648 90 V HN 0.284 nan 8.190 nan 0.000 0.447 91 R N -0.602 119.927 120.500 0.049 0.000 2.092 91 R HA -0.107 4.233 4.340 0.000 0.000 0.231 91 R C 2.368 178.705 176.300 0.062 0.000 1.119 91 R CA 1.772 57.911 56.100 0.065 0.000 0.970 91 R CB -0.734 29.596 30.300 0.050 0.000 0.864 91 R HN 0.514 nan 8.270 nan 0.000 0.440 92 T N 1.155 115.729 114.554 0.033 0.000 2.635 92 T HA -0.218 4.132 4.350 0.000 0.000 0.267 92 T C 2.000 176.706 174.700 0.011 0.000 1.040 92 T CA 1.705 63.813 62.100 0.014 0.000 1.156 92 T CB -0.335 68.530 68.868 -0.004 0.000 0.863 92 T HN 0.394 nan 8.240 nan 0.000 0.430 93 A N 1.138 123.975 122.820 0.029 0.000 1.902 93 A HA -0.109 4.212 4.320 0.000 0.000 0.217 93 A C 2.583 180.252 177.584 0.142 0.000 1.181 93 A CA 2.060 54.124 52.037 0.045 0.000 0.623 93 A CB -1.244 17.803 19.000 0.078 0.000 0.818 93 A HN 0.486 nan 8.150 nan 0.000 0.443 94 T N 0.104 114.767 114.554 0.182 0.000 2.674 94 T HA -0.110 4.240 4.350 0.000 0.000 0.265 94 T C 1.732 176.662 174.700 0.384 0.000 1.039 94 T CA 1.511 63.782 62.100 0.285 0.000 1.150 94 T CB -0.259 68.728 68.868 0.198 0.000 0.864 94 T HN 0.445 nan 8.240 nan 0.000 0.427 95 E N 1.581 121.924 120.200 0.238 0.000 2.338 95 E HA -0.059 4.292 4.350 0.000 0.000 0.197 95 E C 2.462 179.102 176.600 0.066 0.000 1.007 95 E CA 0.769 57.278 56.400 0.181 0.000 0.849 95 E CB -0.527 29.226 29.700 0.088 0.000 0.774 95 E HN 0.651 nan 8.360 nan 0.000 0.506 96 S N -0.175 115.491 115.700 -0.057 0.000 2.465 96 S HA -0.131 4.339 4.470 0.000 0.000 0.241 96 S C 1.362 175.721 174.600 -0.401 0.000 1.000 96 S CA 0.702 58.726 58.200 -0.293 0.000 0.964 96 S CB -0.414 62.486 63.200 -0.501 0.000 0.763 96 S HN 0.158 nan 8.310 nan 0.000 0.512 97 F N 0.765 120.801 119.950 0.144 0.000 2.678 97 F HA 0.617 5.144 4.527 0.000 0.000 0.305 97 F C 2.192 178.124 175.800 0.220 0.000 1.090 97 F CA -0.401 57.710 58.000 0.186 0.000 1.272 97 F CB -0.318 38.809 39.000 0.211 0.000 1.060 97 F HN 0.251 nan 8.300 nan 0.000 0.576 98 A N 0.224 123.151 122.820 0.178 0.000 1.972 98 A HA -0.171 4.149 4.320 0.000 0.000 0.219 98 A C 2.312 179.823 177.584 -0.121 0.000 1.169 98 A CA 1.941 53.857 52.037 -0.201 0.000 0.635 98 A CB -0.951 17.883 19.000 -0.277 0.000 0.810 98 A HN 0.345 nan 8.150 nan 0.000 0.446 99 S N -0.783 114.905 115.700 -0.019 0.000 2.555 99 S HA -0.036 4.434 4.470 0.000 0.000 0.230 99 S C 0.379 174.992 174.600 0.021 0.000 0.978 99 S CA 0.697 58.889 58.200 -0.013 0.000 0.934 99 S CB -0.208 62.988 63.200 -0.007 0.000 0.766 99 S HN 0.463 nan 8.310 nan 0.000 0.533 100 D N 2.227 122.670 120.400 0.072 0.000 2.460 100 D HA 0.342 4.982 4.640 0.000 0.000 0.232 100 D C -1.793 174.573 176.300 0.110 0.000 1.079 100 D CA -2.493 51.559 54.000 0.087 0.000 0.864 100 D CB 1.887 42.754 40.800 0.111 0.000 1.048 100 D HN 0.013 nan 8.370 nan 0.000 0.523 101 P HA -0.041 nan 4.420 nan 0.000 0.225 101 P C 1.507 178.866 177.300 0.098 0.000 1.156 101 P CA 0.187 63.337 63.100 0.083 0.000 0.787 101 P CB 0.559 32.282 31.700 0.037 0.000 0.802 102 I N -0.959 119.655 120.570 0.073 0.000 2.614 102 I HA -0.072 4.098 4.170 0.000 0.000 0.258 102 I C 2.139 178.295 176.117 0.065 0.000 1.189 102 I CA 1.175 62.508 61.300 0.055 0.000 1.462 102 I CB -0.871 37.142 38.000 0.022 0.000 1.092 102 I HN 0.032 nan 8.210 nan 0.000 0.442 103 L N -1.643 119.636 121.223 0.093 0.000 2.803 103 L HA 0.113 4.453 4.340 0.000 0.000 0.246 103 L C 0.594 177.512 176.870 0.080 0.000 1.100 103 L CA -0.232 54.651 54.840 0.071 0.000 0.919 103 L CB 0.142 42.230 42.059 0.049 0.000 1.285 103 L HN 0.040 nan 8.230 nan 0.000 0.522 104 Y N 3.385 123.701 120.300 0.027 0.000 2.805 104 Y HA 0.002 4.552 4.550 0.000 0.000 0.331 104 Y C 0.178 176.062 175.900 -0.027 0.000 1.241 104 Y CA -0.128 57.991 58.100 0.031 0.000 1.546 104 Y CB 0.299 38.793 38.460 0.057 0.000 1.248 104 Y HN -0.029 nan 8.280 nan 0.000 0.559 105 R N 7.789 127.866 120.500 -0.706 0.000 2.295 105 R HA 0.365 4.705 4.340 0.000 0.000 0.324 105 R C -2.742 173.014 176.300 -0.906 0.000 0.968 105 R CA -2.808 52.895 56.100 -0.661 0.000 0.837 105 R CB 0.592 30.651 30.300 -0.402 0.000 1.133 105 R HN 0.529 nan 8.270 nan 0.000 0.450 106 P HA 0.102 nan 4.420 nan 0.000 0.268 106 P C -0.540 176.751 177.300 -0.014 0.000 1.205 106 P CA -0.213 62.743 63.100 -0.240 0.000 0.771 106 P CB 0.708 32.394 31.700 -0.023 0.000 0.858 107 V N 2.530 122.439 119.914 -0.008 0.000 2.444 107 V HA 0.568 4.688 4.120 0.000 0.000 0.294 107 V C 0.389 176.507 176.094 0.040 0.000 1.022 107 V CA -0.873 61.406 62.300 -0.036 0.000 0.850 107 V CB 1.331 33.126 31.823 -0.047 0.000 0.992 107 V HN 0.686 nan 8.190 nan 0.000 0.426 108 A N 4.753 127.600 122.820 0.046 0.000 2.332 108 A HA 0.766 5.087 4.320 0.000 0.000 0.258 108 A C -0.350 177.242 177.584 0.014 0.000 1.087 108 A CA -0.319 51.758 52.037 0.067 0.000 0.802 108 A CB 0.840 19.909 19.000 0.113 0.000 1.042 108 A HN 0.734 nan 8.150 nan 0.000 0.489 109 V N 0.601 120.514 119.914 -0.002 0.000 2.487 109 V HA 0.657 4.778 4.120 0.000 0.000 0.298 109 V C 0.247 176.277 176.094 -0.107 0.000 1.028 109 V CA -0.099 62.180 62.300 -0.034 0.000 0.860 109 V CB 1.173 32.984 31.823 -0.020 0.000 0.991 109 V HN 1.233 nan 8.190 nan 0.000 0.427 110 A N 5.072 127.781 122.820 -0.184 0.000 2.355 110 A HA 0.863 5.183 4.320 0.000 0.000 0.317 110 A C -1.099 176.247 177.584 -0.396 0.000 1.094 110 A CA -0.550 51.220 52.037 -0.445 0.000 0.764 110 A CB 1.425 19.940 19.000 -0.808 0.000 1.230 110 A HN 0.880 nan 8.150 nan 0.000 0.448 111 L N 2.629 123.593 121.223 -0.433 0.000 2.276 111 L HA 0.371 4.711 4.340 0.000 0.000 0.286 111 L C -0.842 175.845 176.870 -0.304 0.000 1.024 111 L CA -0.544 54.111 54.840 -0.308 0.000 0.826 111 L CB 0.917 42.749 42.059 -0.380 0.000 1.211 111 L HN 0.745 nan 8.230 nan 0.000 0.422 112 D N 3.759 124.098 120.400 -0.101 0.000 2.280 112 D HA 0.162 4.802 4.640 0.000 0.000 0.243 112 D C -0.170 176.173 176.300 0.073 0.000 1.129 112 D CA -0.139 53.907 54.000 0.077 0.000 0.848 112 D CB 1.430 42.356 40.800 0.211 0.000 1.107 112 D HN 0.571 nan 8.370 nan 0.000 0.471 113 T N 0.979 115.557 114.554 0.040 0.000 2.849 113 T HA 0.145 4.495 4.350 0.000 0.000 0.284 113 T C 1.224 175.990 174.700 0.110 0.000 1.004 113 T CA -0.627 61.490 62.100 0.030 0.000 1.021 113 T CB 2.214 71.088 68.868 0.010 0.000 1.013 113 T HN 0.411 nan 8.240 nan 0.000 0.527 114 K N 0.969 121.446 120.400 0.127 0.000 2.021 114 K HA 0.210 4.530 4.320 0.000 0.000 0.205 114 K C 1.337 178.044 176.600 0.178 0.000 1.047 114 K CA 1.068 57.437 56.287 0.137 0.000 0.943 114 K CB -1.065 31.502 32.500 0.111 0.000 0.725 114 K HN 1.070 nan 8.250 nan 0.000 0.439 115 G N 0.744 109.628 108.800 0.140 0.000 2.601 115 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 115 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 115 G C -2.386 172.552 174.900 0.063 0.000 1.294 115 G CA -0.053 45.138 45.100 0.150 0.000 0.912 115 G HN 0.331 nan 8.290 nan 0.000 0.574 116 P HA 0.267 nan 4.420 nan 0.000 0.220 116 P C -0.085 176.947 177.300 -0.447 0.000 1.806 116 P CA 0.173 63.125 63.100 -0.247 0.000 0.976 116 P CB -0.151 31.370 31.700 -0.298 0.000 1.952 117 E N 1.143 121.208 120.200 -0.226 0.000 2.366 117 E HA 0.313 4.663 4.350 0.000 0.000 0.266 117 E C 0.115 176.605 176.600 -0.184 0.000 1.051 117 E CA -0.606 55.685 56.400 -0.182 0.000 0.884 117 E CB 1.039 30.747 29.700 0.014 0.000 1.006 117 E HN 0.335 nan 8.360 nan 0.000 0.417 118 I N 2.966 123.440 120.570 -0.160 0.000 2.362 118 I HA 0.326 4.496 4.170 0.000 0.000 0.289 118 I C 0.077 176.179 176.117 -0.025 0.000 0.994 118 I CA -0.427 60.811 61.300 -0.104 0.000 1.158 118 I CB 1.008 38.943 38.000 -0.108 0.000 1.315 118 I HN 0.204 nan 8.210 nan 0.000 0.451 119 R N 3.426 123.923 120.500 -0.006 0.000 2.740 119 R HA 0.524 4.864 4.340 0.000 0.000 0.282 119 R C -0.088 176.243 176.300 0.052 0.000 0.969 119 R CA -0.775 55.355 56.100 0.049 0.000 0.918 119 R CB 2.435 32.788 30.300 0.089 0.000 1.175 119 R HN 0.704 nan 8.270 nan 0.000 0.464 120 T N -0.975 113.637 114.554 0.096 0.000 2.652 120 T HA 0.261 4.611 4.350 0.000 0.000 0.319 120 T C 1.004 175.891 174.700 0.311 0.000 1.029 120 T CA -0.340 61.849 62.100 0.148 0.000 0.990 120 T CB 0.688 69.638 68.868 0.136 0.000 1.098 120 T HN 0.614 nan 8.240 nan 0.000 0.520 121 G N -0.722 108.333 108.800 0.425 0.000 2.714 121 G HA2 0.530 4.490 3.960 0.000 0.000 0.197 121 G HA3 0.530 4.490 3.960 0.000 0.000 0.197 121 G C -0.954 174.071 174.900 0.209 0.000 1.449 121 G CA -0.870 44.488 45.100 0.431 0.000 1.065 121 G HN 0.711 nan 8.290 nan 0.000 0.575 122 L N -0.057 121.241 121.223 0.124 0.000 2.331 122 L HA 0.489 4.829 4.340 0.000 0.000 0.275 122 L C -0.433 176.481 176.870 0.074 0.000 1.022 122 L CA -0.732 54.155 54.840 0.078 0.000 0.812 122 L CB 1.809 43.888 42.059 0.034 0.000 1.257 122 L HN 0.204 nan 8.230 nan 0.000 0.435 123 I N 4.610 125.220 120.570 0.066 0.000 2.325 123 I HA 0.213 4.383 4.170 0.000 0.000 0.291 123 I C 0.491 176.635 176.117 0.044 0.000 1.019 123 I CA -0.621 60.716 61.300 0.062 0.000 1.302 123 I CB 0.728 38.769 38.000 0.067 0.000 1.401 123 I HN 0.735 nan 8.210 nan 0.000 0.485 129 A N 2.907 125.742 122.820 0.026 0.000 3.204 129 A HA 0.968 5.288 4.320 0.000 0.000 0.197 129 A C 0.131 177.743 177.584 0.047 0.000 1.915 129 A CA -0.648 51.406 52.037 0.028 0.000 0.878 129 A CB 0.537 19.556 19.000 0.031 0.000 1.868 129 A HN 0.846 nan 8.150 nan 0.000 0.685 130 E N -1.816 118.426 120.200 0.069 0.000 2.408 130 E HA 0.529 4.879 4.350 0.000 0.000 0.275 130 E C -1.799 174.896 176.600 0.157 0.000 0.935 130 E CA -0.836 55.638 56.400 0.123 0.000 0.775 130 E CB 2.382 32.166 29.700 0.140 0.000 1.277 130 E HN 0.647 nan 8.360 nan 0.000 0.455 131 V N -1.236 118.782 119.914 0.174 0.000 2.709 131 V HA 0.520 4.640 4.120 0.000 0.000 0.308 131 V C -0.560 175.580 176.094 0.078 0.000 1.062 131 V CA -1.038 61.338 62.300 0.126 0.000 0.901 131 V CB 1.624 33.486 31.823 0.067 0.000 1.003 131 V HN 0.766 nan 8.190 nan 0.000 0.425 132 E N 4.139 124.320 120.200 -0.032 0.000 2.289 132 E HA 0.552 4.903 4.350 0.000 0.000 0.278 132 E C -1.152 175.334 176.600 -0.191 0.000 1.032 132 E CA -0.468 55.744 56.400 -0.313 0.000 0.854 132 E CB 1.306 30.702 29.700 -0.507 0.000 1.046 132 E HN 0.800 nan 8.360 nan 0.000 0.409 133 L N 6.323 127.427 121.223 -0.199 0.000 2.313 133 L HA 0.324 4.665 4.340 0.000 0.000 0.273 133 L C 0.059 176.853 176.870 -0.128 0.000 1.028 133 L CA -0.958 53.810 54.840 -0.120 0.000 0.871 133 L CB 0.631 42.645 42.059 -0.075 0.000 1.242 133 L HN 0.542 nan 8.230 nan 0.000 0.434 134 K N 2.241 122.573 120.400 -0.112 0.000 2.295 134 K HA 0.185 4.506 4.320 0.000 0.000 0.270 134 K C -0.207 176.351 176.600 -0.070 0.000 1.011 134 K CA -0.723 55.506 56.287 -0.095 0.000 0.953 134 K CB 1.364 33.816 32.500 -0.080 0.000 0.956 134 K HN 0.334 nan 8.250 nan 0.000 0.477 135 K N 0.692 121.056 120.400 -0.061 0.000 2.451 135 K HA -0.014 4.306 4.320 0.000 0.000 0.280 135 K C 0.726 177.302 176.600 -0.041 0.000 1.020 135 K CA 1.216 57.474 56.287 -0.047 0.000 1.008 135 K CB -0.094 32.383 32.500 -0.038 0.000 0.917 135 K HN 0.906 nan 8.250 nan 0.000 0.478 136 G N 2.148 110.925 108.800 -0.039 0.000 2.268 136 G HA2 -0.306 3.655 3.960 0.000 0.000 0.240 136 G HA3 -0.306 3.655 3.960 0.000 0.000 0.240 136 G C 0.198 175.077 174.900 -0.035 0.000 1.010 136 G CA 0.060 45.140 45.100 -0.034 0.000 0.618 136 G HN 0.954 nan 8.290 nan 0.000 0.516 137 A N 0.594 123.391 122.820 -0.039 0.000 2.425 137 A HA 0.604 4.924 4.320 0.000 0.000 0.242 137 A C 0.873 178.434 177.584 -0.039 0.000 1.077 137 A CA 1.290 53.303 52.037 -0.039 0.000 0.781 137 A CB 0.130 19.104 19.000 -0.044 0.000 1.020 137 A HN 0.901 nan 8.150 nan 0.000 0.494 138 T N 1.334 115.866 114.554 -0.038 0.000 2.919 138 T HA 0.412 4.762 4.350 0.000 0.000 0.302 138 T C -0.376 174.299 174.700 -0.041 0.000 1.031 138 T CA 0.368 62.444 62.100 -0.039 0.000 1.127 138 T CB 0.354 69.196 68.868 -0.042 0.000 0.952 138 T HN 0.616 nan 8.240 nan 0.000 0.540 139 L N 2.877 124.078 121.223 -0.037 0.000 2.438 139 L HA 0.515 4.855 4.340 0.000 0.000 0.270 139 L C -0.566 176.285 176.870 -0.031 0.000 0.972 139 L CA -0.578 54.242 54.840 -0.035 0.000 0.831 139 L CB 1.696 43.738 42.059 -0.028 0.000 1.273 139 L HN 0.446 nan 8.230 nan 0.000 0.405 140 K N 5.347 125.721 120.400 -0.044 0.000 2.201 140 K HA 0.509 4.829 4.320 0.000 0.000 0.278 140 K C -1.001 175.594 176.600 -0.008 0.000 1.027 140 K CA -0.504 55.757 56.287 -0.045 0.000 0.909 140 K CB 0.748 33.180 32.500 -0.113 0.000 1.062 140 K HN 0.703 nan 8.250 nan 0.000 0.465 141 I N 3.059 123.645 120.570 0.026 0.000 2.315 141 I HA 0.105 4.276 4.170 0.000 0.000 0.291 141 I C 0.402 176.563 176.117 0.073 0.000 1.006 141 I CA -0.255 61.066 61.300 0.036 0.000 1.265 141 I CB 1.818 39.827 38.000 0.014 0.000 1.387 141 I HN 0.541 nan 8.210 nan 0.000 0.475 142 T N 5.968 120.574 114.554 0.087 0.000 2.932 142 T HA 0.608 4.958 4.350 0.000 0.000 0.289 142 T C 0.433 175.211 174.700 0.130 0.000 1.039 142 T CA -0.444 61.752 62.100 0.162 0.000 1.024 142 T CB 1.238 70.238 68.868 0.219 0.000 1.090 142 T HN 0.493 nan 8.240 nan 0.000 0.496 143 L N 1.366 122.697 121.223 0.179 0.000 2.858 143 L HA 0.374 4.714 4.340 0.000 0.000 0.251 143 L C 0.761 177.901 176.870 0.450 0.000 1.149 143 L CA -0.224 54.694 54.840 0.130 0.000 0.955 143 L CB 0.464 42.530 42.059 0.013 0.000 1.289 143 L HN 0.570 nan 8.230 nan 0.000 0.542 144 D N 1.332 122.014 120.400 0.471 0.000 2.357 144 D HA -0.063 4.577 4.640 0.000 0.000 0.265 144 D C 0.774 177.240 176.300 0.276 0.000 1.334 144 D CA 0.213 54.428 54.000 0.358 0.000 0.984 144 D CB 0.668 41.706 40.800 0.397 0.000 1.077 144 D HN 0.059 nan 8.370 nan 0.000 0.514 145 N N 2.643 121.459 118.700 0.193 0.000 2.405 145 N HA -0.187 4.553 4.740 0.000 0.000 0.189 145 N C 1.493 176.789 175.510 -0.357 0.000 1.021 145 N CA 1.030 54.014 53.050 -0.111 0.000 0.891 145 N CB -0.017 38.467 38.487 -0.005 0.000 0.955 145 N HN 0.519 nan 8.380 nan 0.000 0.443 146 A N -0.942 121.673 122.820 -0.341 0.000 2.119 146 A HA -0.068 4.253 4.320 0.000 0.000 0.217 146 A C 0.721 177.977 177.584 -0.546 0.000 1.153 146 A CA 0.769 52.515 52.037 -0.485 0.000 0.692 146 A CB -0.371 18.272 19.000 -0.596 0.000 0.799 146 A HN 0.332 nan 8.150 nan 0.000 0.458 147 Y N -0.229 119.976 120.300 -0.157 0.000 2.555 147 Y HA 0.184 4.735 4.550 0.000 0.000 0.259 147 Y C 1.989 177.758 175.900 -0.217 0.000 1.179 147 Y CA 0.065 58.105 58.100 -0.101 0.000 1.230 147 Y CB -0.675 37.812 38.460 0.046 0.000 1.146 147 Y HN 0.487 nan 8.280 nan 0.000 0.526 148 M N -1.355 117.915 119.600 -0.550 0.000 2.296 148 M HA -0.035 4.445 4.480 0.000 0.000 0.265 148 M C 0.501 176.609 176.300 -0.321 0.000 1.064 148 M CA 2.003 56.739 55.300 -0.941 0.000 1.109 148 M CB -0.075 31.408 32.600 -1.862 0.000 1.396 148 M HN 0.141 nan 8.290 nan 0.000 0.430 149 E N 0.708 120.788 120.200 -0.201 0.000 2.583 149 E HA 0.160 4.510 4.350 0.000 0.000 0.213 149 E C -0.343 176.250 176.600 -0.012 0.000 0.989 149 E CA -0.035 56.313 56.400 -0.085 0.000 0.991 149 E CB 0.658 30.295 29.700 -0.105 0.000 1.040 149 E HN 0.520 nan 8.360 nan 0.000 0.481 150 K N 1.043 121.460 120.400 0.027 0.000 3.082 150 K HA 0.286 4.606 4.320 0.000 0.000 0.203 150 K C -1.027 175.629 176.600 0.095 0.000 1.177 150 K CA -0.313 56.015 56.287 0.069 0.000 1.041 150 K CB 0.570 33.132 32.500 0.103 0.000 1.312 150 K HN -0.027 nan 8.250 nan 0.000 0.526 151 C N 2.236 121.592 119.300 0.093 0.000 2.347 151 C HA 0.316 4.777 4.460 0.000 0.000 0.353 151 C C 0.484 175.515 174.990 0.070 0.000 1.273 151 C CA -0.544 58.536 59.018 0.103 0.000 1.861 151 C CB -0.565 27.257 27.740 0.136 0.000 2.420 151 C HN 0.758 nan 8.230 nan 0.000 0.542 152 D N 1.318 121.748 120.400 0.050 0.000 2.989 152 D HA 0.252 4.892 4.640 0.000 0.000 0.284 152 D C 0.471 176.784 176.300 0.022 0.000 1.212 152 D CA -0.571 53.450 54.000 0.035 0.000 1.055 152 D CB 0.097 40.911 40.800 0.023 0.000 1.351 152 D HN 0.303 nan 8.370 nan 0.000 0.611 153 E N -0.474 119.732 120.200 0.009 0.000 2.150 153 E HA -0.029 4.321 4.350 0.000 0.000 0.193 153 E C 1.202 177.791 176.600 -0.019 0.000 0.985 153 E CA 1.405 57.801 56.400 -0.007 0.000 0.814 153 E CB -0.407 29.284 29.700 -0.015 0.000 0.752 153 E HN 0.452 nan 8.360 nan 0.000 0.466 154 N N -0.205 118.480 118.700 -0.026 0.000 2.368 154 N HA 0.143 4.883 4.740 0.000 0.000 0.178 154 N C -0.105 175.375 175.510 -0.051 0.000 1.021 154 N CA 0.292 53.315 53.050 -0.045 0.000 0.875 154 N CB 0.452 38.903 38.487 -0.059 0.000 1.020 154 N HN 0.036 nan 8.380 nan 0.000 0.433 155 I N 1.410 121.955 120.570 -0.041 0.000 2.354 155 I HA 0.322 4.493 4.170 0.000 0.000 0.292 155 I C -1.249 174.888 176.117 0.033 0.000 0.989 155 I CA -0.837 60.440 61.300 -0.039 0.000 1.188 155 I CB 1.767 39.711 38.000 -0.094 0.000 1.342 155 I HN -0.047 nan 8.210 nan 0.000 0.457 156 L N 7.221 128.480 121.223 0.059 0.000 2.372 156 L HA 0.470 4.810 4.340 0.000 0.000 0.273 156 L C -1.393 175.581 176.870 0.175 0.000 0.989 156 L CA -0.242 54.664 54.840 0.110 0.000 0.841 156 L CB 1.284 43.380 42.059 0.063 0.000 1.225 156 L HN 0.657 nan 8.230 nan 0.000 0.414 157 W N 7.374 128.711 121.300 0.062 0.000 2.365 157 W HA 0.613 5.274 4.660 0.000 0.000 0.316 157 W C -1.236 175.328 176.519 0.075 0.000 1.164 157 W CA -0.566 56.828 57.345 0.083 0.000 1.204 157 W CB 1.180 30.706 29.460 0.110 0.000 1.213 157 W HN 0.521 nan 8.180 nan 0.000 0.539 158 L N 2.848 123.609 121.223 -0.769 0.000 2.309 158 L HA 0.626 4.966 4.340 0.000 0.000 0.261 158 L C 0.416 176.291 176.870 -1.658 0.000 1.021 158 L CA -0.785 53.530 54.840 -0.874 0.000 0.823 158 L CB 1.538 43.393 42.059 -0.340 0.000 1.366 158 L HN 0.508 nan 8.230 nan 0.000 0.423 159 D N -1.280 118.526 120.400 -0.990 0.000 2.348 159 D HA -0.081 4.559 4.640 0.000 0.000 0.211 159 D C 0.528 176.716 176.300 -0.187 0.000 0.998 159 D CA 0.493 54.128 54.000 -0.610 0.000 0.873 159 D CB -0.371 40.379 40.800 -0.083 0.000 0.925 159 D HN 0.509 nan 8.370 nan 0.000 0.524 160 Y N 2.658 122.772 120.300 -0.310 0.000 2.530 160 Y HA 0.181 4.731 4.550 0.000 0.000 0.340 160 Y C 1.015 176.825 175.900 -0.150 0.000 1.247 160 Y CA -1.206 56.787 58.100 -0.180 0.000 1.727 160 Y CB 0.036 38.403 38.460 -0.155 0.000 1.613 160 Y HN -0.290 nan 8.280 nan 0.000 0.464 161 K N 2.270 122.634 120.400 -0.059 0.000 2.293 161 K HA -0.206 4.114 4.320 0.000 0.000 0.204 161 K C 0.788 177.217 176.600 -0.285 0.000 1.045 161 K CA 0.947 57.156 56.287 -0.130 0.000 0.933 161 K CB 0.126 32.623 32.500 -0.006 0.000 0.736 161 K HN 0.628 nan 8.250 nan 0.000 0.463 162 N N 0.515 118.868 118.700 -0.578 0.000 2.236 162 N HA 0.048 4.788 4.740 0.000 0.000 0.196 162 N C 1.481 176.490 175.510 -0.836 0.000 1.114 162 N CA -0.068 52.626 53.050 -0.592 0.000 0.859 162 N CB 0.298 38.602 38.487 -0.305 0.000 0.982 162 N HN 0.150 nan 8.380 nan 0.000 0.493 163 I N 0.591 120.458 120.570 -1.171 0.000 2.182 163 I HA -0.428 3.742 4.170 0.000 0.000 0.248 163 I C 1.779 177.703 176.117 -0.321 0.000 1.073 163 I CA 1.406 62.275 61.300 -0.718 0.000 1.335 163 I CB 0.045 37.821 38.000 -0.373 0.000 1.031 163 I HN 0.149 nan 8.210 nan 0.000 0.420 164 C N 0.823 119.959 119.300 -0.274 0.000 2.432 164 C HA -0.104 4.356 4.460 0.000 0.000 0.280 164 C C 2.568 177.471 174.990 -0.146 0.000 1.353 164 C CA 0.634 59.544 59.018 -0.180 0.000 1.766 164 C CB -1.101 26.531 27.740 -0.179 0.000 1.924 164 C HN 0.466 nan 8.230 nan 0.000 0.509 165 K N 0.889 121.195 120.400 -0.156 0.000 2.155 165 K HA -0.045 4.275 4.320 0.000 0.000 0.203 165 K C 1.591 178.154 176.600 -0.061 0.000 1.052 165 K CA 1.441 57.668 56.287 -0.100 0.000 0.948 165 K CB -0.293 32.153 32.500 -0.090 0.000 0.728 165 K HN 0.583 nan 8.250 nan 0.000 0.448 166 V N -1.980 117.902 119.914 -0.052 0.000 3.376 166 V HA 0.271 4.391 4.120 0.000 0.000 0.313 166 V C 0.356 176.455 176.094 0.008 0.000 1.393 166 V CA -0.489 61.814 62.300 0.005 0.000 1.125 166 V CB 0.500 32.370 31.823 0.077 0.000 1.037 166 V HN -0.123 nan 8.190 nan 0.000 0.440 167 V N 0.788 120.690 119.914 -0.020 0.000 2.876 167 V HA 0.661 4.781 4.120 0.000 0.000 0.312 167 V C -1.288 174.791 176.094 -0.025 0.000 1.085 167 V CA -0.290 62.003 62.300 -0.011 0.000 0.945 167 V CB 2.420 34.239 31.823 -0.007 0.000 1.017 167 V HN 0.503 nan 8.190 nan 0.000 0.428 168 D N 2.229 122.620 120.400 -0.015 0.000 2.449 168 D HA 0.475 5.115 4.640 0.000 0.000 0.250 168 D C -0.574 175.716 176.300 -0.016 0.000 1.050 168 D CA -0.247 53.742 54.000 -0.019 0.000 1.024 168 D CB 2.034 42.827 40.800 -0.013 0.000 1.218 168 D HN 0.299 nan 8.370 nan 0.000 0.566 169 V N 0.814 120.718 119.914 -0.016 0.000 2.479 169 V HA 0.424 4.545 4.120 0.000 0.000 0.281 169 V C 1.433 177.522 176.094 -0.008 0.000 1.031 169 V CA 1.438 63.731 62.300 -0.011 0.000 1.038 169 V CB 0.288 32.105 31.823 -0.010 0.000 0.981 169 V HN 0.929 nan 8.190 nan 0.000 0.478 170 G N 3.935 112.730 108.800 -0.007 0.000 2.259 170 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 170 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 170 G C 0.476 175.374 174.900 -0.004 0.000 1.001 170 G CA 0.049 45.145 45.100 -0.006 0.000 0.627 170 G HN 0.696 nan 8.290 nan 0.000 0.501 171 S N 1.280 116.979 115.700 -0.001 0.000 2.566 171 S HA 0.431 4.901 4.470 0.000 0.000 0.280 171 S C 0.289 174.888 174.600 -0.000 0.000 1.343 171 S CA 0.325 58.530 58.200 0.009 0.000 1.036 171 S CB 0.909 64.116 63.200 0.011 0.000 0.866 171 S HN 0.473 nan 8.310 nan 0.000 0.526 172 K N 1.436 121.848 120.400 0.020 0.000 2.292 172 K HA 0.511 4.831 4.320 0.000 0.000 0.257 172 K C -1.316 175.280 176.600 -0.007 0.000 0.940 172 K CA -0.637 55.628 56.287 -0.037 0.000 0.811 172 K CB 1.763 34.230 32.500 -0.054 0.000 1.120 172 K HN 0.277 nan 8.250 nan 0.000 0.428 173 V N 3.863 123.716 119.914 -0.103 0.000 2.398 173 V HA 0.304 4.424 4.120 0.000 0.000 0.286 173 V C -0.950 175.057 176.094 -0.146 0.000 1.026 173 V CA -0.820 61.464 62.300 -0.028 0.000 0.868 173 V CB 0.492 32.304 31.823 -0.018 0.000 0.982 173 V HN 0.577 nan 8.190 nan 0.000 0.443 174 Y N 3.041 123.356 120.300 0.025 0.000 2.360 174 Y HA 0.685 5.235 4.550 0.000 0.000 0.337 174 Y C 0.071 175.993 175.900 0.035 0.000 1.039 174 Y CA -0.711 57.408 58.100 0.031 0.000 1.109 174 Y CB 2.073 40.554 38.460 0.036 0.000 1.201 174 Y HN 0.399 nan 8.280 nan 0.000 0.458 175 V N 1.892 121.898 119.914 0.155 0.000 2.656 175 V HA 0.359 4.479 4.120 0.000 0.000 0.307 175 V C -0.808 175.359 176.094 0.122 0.000 1.051 175 V CA -1.304 61.064 62.300 0.113 0.000 0.893 175 V CB 1.659 33.523 31.823 0.068 0.000 0.999 175 V HN 0.808 nan 8.190 nan 0.000 0.426 176 D N 3.819 124.288 120.400 0.115 0.000 3.729 176 D HA -0.164 4.476 4.640 0.000 0.000 0.242 176 D C 0.365 176.732 176.300 0.112 0.000 1.091 176 D CA 1.090 55.156 54.000 0.110 0.000 1.096 176 D CB -0.741 40.121 40.800 0.103 0.000 0.901 176 D HN 0.934 nan 8.370 nan 0.000 0.416 177 D N 1.241 121.706 120.400 0.109 0.000 2.792 177 D HA -0.191 4.449 4.640 0.000 0.000 0.231 177 D C 1.213 177.571 176.300 0.097 0.000 1.160 177 D CA 2.030 56.087 54.000 0.094 0.000 0.697 177 D CB -1.494 39.355 40.800 0.081 0.000 1.070 177 D HN 1.300 nan 8.370 nan 0.000 0.426 178 G N -0.714 108.169 108.800 0.138 0.000 2.179 178 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 178 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 178 G C 1.063 176.097 174.900 0.224 0.000 1.010 178 G CA 0.628 45.849 45.100 0.201 0.000 0.736 178 G HN 0.512 nan 8.290 nan 0.000 0.513 179 L N -0.987 120.332 121.223 0.160 0.000 2.209 179 L HA 0.350 4.691 4.340 0.000 0.000 0.207 179 L C 1.502 178.440 176.870 0.113 0.000 1.094 179 L CA 0.676 55.592 54.840 0.126 0.000 0.790 179 L CB 0.058 42.177 42.059 0.100 0.000 0.932 179 L HN 0.304 nan 8.230 nan 0.000 0.447 180 I N -0.343 120.290 120.570 0.106 0.000 2.377 180 I HA 0.163 4.334 4.170 0.000 0.000 0.293 180 I C -0.022 176.084 176.117 -0.019 0.000 0.987 180 I CA -0.218 61.106 61.300 0.041 0.000 1.185 180 I CB 1.757 39.776 38.000 0.031 0.000 1.341 180 I HN -0.011 nan 8.210 nan 0.000 0.455 181 S N 7.361 122.988 115.700 -0.122 0.000 2.532 181 S HA 0.833 5.303 4.470 0.000 0.000 0.299 181 S C -0.948 173.499 174.600 -0.254 0.000 1.105 181 S CA -0.803 57.181 58.200 -0.361 0.000 1.018 181 S CB 1.365 64.277 63.200 -0.480 0.000 1.021 181 S HN 0.469 nan 8.310 nan 0.000 0.483 182 L N 2.020 123.078 121.223 -0.275 0.000 2.341 182 L HA 0.644 4.984 4.340 0.000 0.000 0.267 182 L C -0.279 176.501 176.870 -0.150 0.000 1.009 182 L CA -0.804 53.941 54.840 -0.158 0.000 0.819 182 L CB 1.974 43.972 42.059 -0.101 0.000 1.323 182 L HN 0.722 nan 8.230 nan 0.000 0.425 183 Q N 1.288 121.032 119.800 -0.093 0.000 2.333 183 Q HA 0.456 4.796 4.340 0.000 0.000 0.268 183 Q C -1.345 174.633 176.000 -0.037 0.000 1.007 183 Q CA -0.711 55.053 55.803 -0.065 0.000 0.810 183 Q CB 2.346 31.053 28.738 -0.052 0.000 1.264 183 Q HN 0.517 nan 8.270 nan 0.000 0.452 184 V N 5.484 125.383 119.914 -0.026 0.000 2.479 184 V HA 0.042 4.162 4.120 0.000 0.000 0.281 184 V C 0.735 176.827 176.094 -0.003 0.000 1.031 184 V CA 0.432 62.727 62.300 -0.009 0.000 1.038 184 V CB 0.842 32.660 31.823 -0.007 0.000 0.981 184 V HN 0.802 nan 8.190 nan 0.000 0.478 185 K N 3.363 123.767 120.400 0.008 0.000 2.391 185 K HA 0.279 4.599 4.320 0.000 0.000 0.197 185 K C 0.391 177.004 176.600 0.022 0.000 1.087 185 K CA 0.172 56.465 56.287 0.009 0.000 1.012 185 K CB 1.261 33.764 32.500 0.005 0.000 0.925 185 K HN 0.713 nan 8.250 nan 0.000 0.547 186 Q N 0.147 119.974 119.800 0.044 0.000 2.575 186 Q HA 0.297 4.638 4.340 0.000 0.000 0.290 186 Q C -1.507 174.532 176.000 0.066 0.000 0.963 186 Q CA -0.490 55.349 55.803 0.060 0.000 0.783 186 Q CB 2.201 30.998 28.738 0.099 0.000 1.467 186 Q HN -0.122 nan 8.270 nan 0.000 0.402 191 F N -0.113 119.825 119.950 -0.020 0.000 2.603 191 F HA 0.831 5.358 4.527 0.000 0.000 0.317 191 F C -1.814 173.965 175.800 -0.036 0.000 1.066 191 F CA -1.370 56.617 58.000 -0.021 0.000 0.941 191 F CB 1.700 40.696 39.000 -0.007 0.000 1.291 191 F HN -0.208 nan 8.300 nan 0.000 0.472 192 L N 3.381 124.808 121.223 0.341 0.000 2.410 192 L HA 0.614 4.954 4.340 0.000 0.000 0.270 192 L C -1.122 175.887 176.870 0.231 0.000 0.983 192 L CA -1.264 53.710 54.840 0.223 0.000 0.822 192 L CB 2.069 44.165 42.059 0.062 0.000 1.285 192 L HN 0.743 nan 8.230 nan 0.000 0.409 193 V N 2.994 123.036 119.914 0.214 0.000 2.370 193 V HA 0.701 4.821 4.120 0.000 0.000 0.279 193 V C -0.013 176.107 176.094 0.042 0.000 1.029 193 V CA 0.098 62.451 62.300 0.088 0.000 0.870 193 V CB 1.780 33.639 31.823 0.061 0.000 0.984 193 V HN 0.882 nan 8.190 nan 0.000 0.451 194 T N 2.395 116.954 114.554 0.009 0.000 2.887 194 T HA 0.597 4.947 4.350 0.000 0.000 0.288 194 T C -0.390 174.296 174.700 -0.023 0.000 1.021 194 T CA -0.637 61.457 62.100 -0.010 0.000 1.000 194 T CB 1.869 70.725 68.868 -0.020 0.000 1.034 194 T HN 0.816 nan 8.240 nan 0.000 0.467 195 E N 0.826 121.008 120.200 -0.029 0.000 2.314 195 E HA 0.520 4.871 4.350 0.000 0.000 0.262 195 E C -1.004 175.567 176.600 -0.048 0.000 1.093 195 E CA -0.903 55.476 56.400 -0.036 0.000 0.908 195 E CB 1.154 30.835 29.700 -0.032 0.000 1.091 195 E HN 0.521 nan 8.360 nan 0.000 0.425 196 V N 3.895 123.779 119.914 -0.049 0.000 2.347 196 V HA 0.099 4.219 4.120 0.000 0.000 0.280 196 V C 0.665 176.724 176.094 -0.059 0.000 1.021 196 V CA -0.265 62.000 62.300 -0.059 0.000 0.847 196 V CB 1.203 32.993 31.823 -0.055 0.000 0.990 196 V HN 0.757 nan 8.190 nan 0.000 0.444 197 E N 2.807 122.962 120.200 -0.074 0.000 2.038 197 E HA 0.077 4.427 4.350 0.000 0.000 0.190 197 E C 0.134 176.704 176.600 -0.049 0.000 0.967 197 E CA 0.574 56.936 56.400 -0.064 0.000 0.816 197 E CB 0.235 29.885 29.700 -0.084 0.000 0.784 197 E HN 0.541 nan 8.360 nan 0.000 0.456 198 N N 0.907 119.574 118.700 -0.055 0.000 2.424 198 N HA 0.248 4.988 4.740 0.000 0.000 0.271 198 N C -0.196 175.294 175.510 -0.033 0.000 0.985 198 N CA -0.000 53.034 53.050 -0.027 0.000 0.921 198 N CB 1.809 40.297 38.487 0.002 0.000 1.149 198 N HN 0.043 nan 8.380 nan 0.000 0.492 199 G N -0.102 108.676 108.800 -0.037 0.000 2.563 199 G HA2 0.684 4.644 3.960 0.000 0.000 0.283 199 G HA3 0.684 4.644 3.960 0.000 0.000 0.283 199 G C 0.010 174.877 174.900 -0.055 0.000 1.309 199 G CA -0.123 44.942 45.100 -0.059 0.000 1.022 199 G HN 0.657 nan 8.290 nan 0.000 0.501 200 G N -2.400 106.335 108.800 -0.109 0.000 2.350 200 G HA2 0.370 4.330 3.960 0.000 0.000 0.304 200 G HA3 0.370 4.330 3.960 0.000 0.000 0.304 200 G C -1.088 173.727 174.900 -0.141 0.000 1.421 200 G CA -1.111 43.927 45.100 -0.103 0.000 0.934 200 G HN 0.499 nan 8.290 nan 0.000 0.632 201 F N -0.139 119.824 119.950 0.022 0.000 2.504 201 F HA 0.522 5.049 4.527 0.000 0.000 0.369 201 F C 0.678 176.496 175.800 0.029 0.000 1.082 201 F CA -0.098 57.916 58.000 0.023 0.000 1.216 201 F CB 1.351 40.364 39.000 0.021 0.000 1.108 201 F HN 0.351 nan 8.300 nan 0.000 0.554 202 L N 4.242 125.582 121.223 0.195 0.000 2.319 202 L HA 0.682 5.022 4.340 0.000 0.000 0.281 202 L C 0.164 177.111 176.870 0.129 0.000 1.005 202 L CA -0.017 54.903 54.840 0.133 0.000 0.828 202 L CB 0.962 43.073 42.059 0.087 0.000 1.227 202 L HN 0.615 nan 8.230 nan 0.000 0.415 203 G N 2.436 111.304 108.800 0.113 0.000 2.509 203 G HA2 0.423 4.383 3.960 0.000 0.000 0.269 203 G HA3 0.423 4.383 3.960 0.000 0.000 0.269 203 G C -0.711 174.243 174.900 0.091 0.000 1.416 203 G CA -0.580 44.574 45.100 0.091 0.000 1.052 203 G HN 0.590 nan 8.290 nan 0.000 0.542 204 S N -0.073 115.675 115.700 0.080 0.000 2.562 204 S HA 0.344 4.814 4.470 0.000 0.000 0.275 204 S C 0.065 174.730 174.600 0.109 0.000 1.281 204 S CA -0.491 57.764 58.200 0.091 0.000 1.045 204 S CB 1.162 64.405 63.200 0.071 0.000 0.962 204 S HN 0.553 nan 8.310 nan 0.000 0.503 205 K N 0.394 120.876 120.400 0.136 0.000 3.077 205 K HA -0.153 4.167 4.320 0.000 0.000 0.264 205 K C -0.655 176.036 176.600 0.152 0.000 1.008 205 K CA 0.611 56.991 56.287 0.155 0.000 0.740 205 K CB -1.061 31.535 32.500 0.159 0.000 1.273 205 K HN 0.400 nan 8.250 nan 0.000 0.477 206 K N 0.477 120.956 120.400 0.132 0.000 2.118 206 K HA 0.269 4.590 4.320 0.000 0.000 0.267 206 K C 0.898 177.568 176.600 0.116 0.000 0.991 206 K CA -0.122 56.241 56.287 0.126 0.000 0.916 206 K CB 1.125 33.692 32.500 0.111 0.000 1.041 206 K HN 0.282 nan 8.250 nan 0.000 0.455 207 G N 0.438 109.309 108.800 0.119 0.000 2.491 207 G HA2 0.314 4.275 3.960 0.000 0.000 0.242 207 G HA3 0.314 4.275 3.960 0.000 0.000 0.242 207 G C -0.603 174.355 174.900 0.096 0.000 1.266 207 G CA -0.410 44.753 45.100 0.106 0.000 0.844 207 G HN 0.239 nan 8.290 nan 0.000 0.571 208 V N 3.080 123.038 119.914 0.072 0.000 2.487 208 V HA 0.353 4.473 4.120 0.000 0.000 0.298 208 V C -0.342 175.792 176.094 0.067 0.000 1.028 208 V CA -1.050 61.294 62.300 0.072 0.000 0.860 208 V CB 1.683 33.532 31.823 0.042 0.000 0.991 208 V HN 0.750 nan 8.190 nan 0.000 0.427 209 N N 4.646 123.417 118.700 0.118 0.000 2.321 209 N HA 0.587 5.327 4.740 0.000 0.000 0.299 209 N C -1.121 174.475 175.510 0.144 0.000 1.048 209 N CA -0.505 52.610 53.050 0.107 0.000 0.836 209 N CB 2.832 41.379 38.487 0.101 0.000 1.269 209 N HN 0.477 nan 8.380 nan 0.000 0.486 210 L N 3.048 124.324 121.223 0.087 0.000 2.581 210 L HA 0.356 4.697 4.340 0.000 0.000 0.241 210 L C -2.367 174.553 176.870 0.083 0.000 1.265 210 L CA -1.619 53.283 54.840 0.104 0.000 0.954 210 L CB 0.892 43.001 42.059 0.083 0.000 1.269 210 L HN 0.189 nan 8.230 nan 0.000 0.475 211 P HA 0.154 nan 4.420 nan 0.000 0.268 211 P C 1.063 178.394 177.300 0.052 0.000 1.205 211 P CA 0.528 63.662 63.100 0.057 0.000 0.771 211 P CB 1.111 32.829 31.700 0.030 0.000 0.858 212 G N 1.135 109.945 108.800 0.016 0.000 2.234 212 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 212 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 212 G C 0.382 175.284 174.900 0.003 0.000 0.987 212 G CA 0.139 45.234 45.100 -0.009 0.000 0.625 212 G HN 0.890 nan 8.290 nan 0.000 0.532 213 A N 0.151 122.986 122.820 0.024 0.000 2.310 213 A HA 0.860 5.180 4.320 0.000 0.000 0.299 213 A C 0.633 178.232 177.584 0.025 0.000 1.147 213 A CA 0.784 52.839 52.037 0.030 0.000 0.818 213 A CB 1.173 20.205 19.000 0.054 0.000 1.096 213 A HN 1.951 nan 8.150 nan 0.000 0.495 214 A N 2.955 125.791 122.820 0.027 0.000 2.922 214 A HA 0.498 4.818 4.320 0.000 0.000 0.298 214 A C 0.142 177.746 177.584 0.033 0.000 1.588 214 A CA -0.311 51.739 52.037 0.023 0.000 1.288 214 A CB -0.904 18.108 19.000 0.020 0.000 1.130 214 A HN 0.854 nan 8.150 nan 0.000 0.557 215 V N 2.771 122.685 119.914 -0.001 0.000 2.540 215 V HA 0.010 4.131 4.120 0.000 0.000 0.297 215 V C 0.872 176.930 176.094 -0.059 0.000 1.024 215 V CA 0.828 63.097 62.300 -0.052 0.000 1.105 215 V CB 0.688 32.367 31.823 -0.239 0.000 0.938 215 V HN 0.931 nan 8.190 nan 0.000 0.482 216 D N 3.575 123.990 120.400 0.025 0.000 2.463 216 D HA 0.134 4.774 4.640 0.000 0.000 0.224 216 D C 0.208 176.508 176.300 -0.000 0.000 1.174 216 D CA -0.344 53.676 54.000 0.033 0.000 0.829 216 D CB -0.091 40.759 40.800 0.083 0.000 0.993 216 D HN 0.424 nan 8.370 nan 0.000 0.497 217 L N 1.467 122.611 121.223 -0.130 0.000 2.456 217 L HA 0.230 4.570 4.340 0.000 0.000 0.272 217 L C -1.493 175.331 176.870 -0.077 0.000 1.189 217 L CA -1.483 53.279 54.840 -0.129 0.000 0.846 217 L CB -0.034 41.851 42.059 -0.290 0.000 1.111 217 L HN -0.041 nan 8.230 nan 0.000 0.475 218 P HA -0.046 nan 4.420 nan 0.000 0.265 218 P C 0.129 177.419 177.300 -0.016 0.000 1.187 218 P CA -0.108 62.985 63.100 -0.012 0.000 0.766 218 P CB 0.844 32.546 31.700 0.004 0.000 0.820 219 A N 3.269 126.090 122.820 0.003 0.000 1.978 219 A HA -0.038 4.283 4.320 0.000 0.000 0.220 219 A C 1.009 178.611 177.584 0.029 0.000 1.170 219 A CA 1.399 53.448 52.037 0.020 0.000 0.636 219 A CB -0.367 18.650 19.000 0.028 0.000 0.810 219 A HN 0.438 nan 8.150 nan 0.000 0.448 220 V N 1.207 121.135 119.914 0.023 0.000 2.445 220 V HA 0.304 4.424 4.120 0.000 0.000 0.283 220 V C 0.119 176.229 176.094 0.025 0.000 1.014 220 V CA -0.261 62.056 62.300 0.027 0.000 0.852 220 V CB 1.122 32.961 31.823 0.027 0.000 1.021 220 V HN 0.547 nan 8.190 nan 0.000 0.435 221 S N 2.458 118.174 115.700 0.026 0.000 2.624 221 S HA 0.303 4.773 4.470 0.000 0.000 0.263 221 S C 1.120 175.741 174.600 0.036 0.000 1.287 221 S CA 0.052 58.269 58.200 0.028 0.000 0.990 221 S CB 1.588 64.804 63.200 0.027 0.000 0.950 221 S HN 0.692 nan 8.310 nan 0.000 0.561 222 E N 1.078 121.299 120.200 0.036 0.000 2.085 222 E HA -0.207 4.143 4.350 0.000 0.000 0.194 222 E C 1.911 178.540 176.600 0.048 0.000 0.994 222 E CA 1.925 58.348 56.400 0.039 0.000 0.801 222 E CB -0.316 29.404 29.700 0.034 0.000 0.743 222 E HN 0.762 nan 8.360 nan 0.000 0.453 223 K N 0.057 120.487 120.400 0.051 0.000 2.032 223 K HA -0.206 4.115 4.320 0.000 0.000 0.209 223 K C 1.539 178.195 176.600 0.093 0.000 1.048 223 K CA 1.830 58.159 56.287 0.069 0.000 0.927 223 K CB -0.209 32.333 32.500 0.070 0.000 0.712 223 K HN 0.149 nan 8.250 nan 0.000 0.441 224 D N 0.928 121.370 120.400 0.070 0.000 2.123 224 D HA -0.187 4.453 4.640 0.000 0.000 0.196 224 D C 1.998 178.325 176.300 0.045 0.000 0.992 224 D CA 1.423 55.454 54.000 0.052 0.000 0.833 224 D CB -0.231 40.592 40.800 0.039 0.000 0.954 224 D HN 0.352 nan 8.370 nan 0.000 0.455 225 I N 0.867 121.468 120.570 0.051 0.000 2.208 225 I HA -0.263 3.907 4.170 0.000 0.000 0.245 225 I C 2.477 178.643 176.117 0.082 0.000 1.097 225 I CA 0.956 62.287 61.300 0.052 0.000 1.363 225 I CB -0.273 37.755 38.000 0.047 0.000 1.051 225 I HN -0.072 nan 8.210 nan 0.000 0.413 226 Q N 0.549 120.418 119.800 0.114 0.000 2.170 226 Q HA -0.196 4.144 4.340 0.000 0.000 0.203 226 Q C 1.728 177.911 176.000 0.304 0.000 0.976 226 Q CA 1.450 57.371 55.803 0.196 0.000 0.858 226 Q CB -0.349 28.482 28.738 0.154 0.000 0.907 226 Q HN 0.540 nan 8.270 nan 0.000 0.433 227 D N -0.150 120.369 120.400 0.200 0.000 2.162 227 D HA -0.038 4.603 4.640 0.000 0.000 0.203 227 D C 2.068 178.322 176.300 -0.076 0.000 0.967 227 D CA 0.465 54.488 54.000 0.038 0.000 0.840 227 D CB -0.012 40.736 40.800 -0.085 0.000 0.972 227 D HN 0.200 nan 8.370 nan 0.000 0.482 228 L N 0.620 121.820 121.223 -0.039 0.000 2.072 228 L HA -0.091 4.249 4.340 0.000 0.000 0.205 228 L C 2.352 179.211 176.870 -0.019 0.000 1.079 228 L CA 1.015 55.818 54.840 -0.062 0.000 0.752 228 L CB -0.170 41.867 42.059 -0.037 0.000 0.906 228 L HN -0.076 nan 8.230 nan 0.000 0.436 229 K N -0.463 119.965 120.400 0.046 0.000 2.057 229 K HA -0.213 4.107 4.320 0.000 0.000 0.207 229 K C 2.108 178.755 176.600 0.079 0.000 1.049 229 K CA 1.548 57.873 56.287 0.063 0.000 0.931 229 K CB -0.366 32.193 32.500 0.098 0.000 0.714 229 K HN 0.076 nan 8.250 nan 0.000 0.440 230 F N 1.818 121.747 119.950 -0.035 0.000 2.091 230 F HA -0.204 4.323 4.527 0.000 0.000 0.299 230 F C 2.173 177.904 175.800 -0.115 0.000 1.103 230 F CA 1.941 59.889 58.000 -0.087 0.000 1.228 230 F CB -0.887 37.936 39.000 -0.295 0.000 0.984 230 F HN 0.042 nan 8.300 nan 0.000 0.477 231 G N 0.052 108.735 108.800 -0.194 0.000 2.469 231 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 231 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 231 G C 1.773 176.531 174.900 -0.237 0.000 1.150 231 G CA 1.480 46.412 45.100 -0.279 0.000 0.763 231 G HN 0.383 nan 8.290 nan 0.000 0.561 232 V N 0.841 120.663 119.914 -0.153 0.000 2.255 232 V HA -0.223 3.897 4.120 0.000 0.000 0.247 232 V C 2.679 178.694 176.094 -0.132 0.000 1.051 232 V CA 2.399 64.633 62.300 -0.109 0.000 1.018 232 V CB -0.725 31.064 31.823 -0.057 0.000 0.641 232 V HN 0.500 nan 8.190 nan 0.000 0.445 233 E N -0.214 119.895 120.200 -0.153 0.000 2.097 233 E HA -0.263 4.087 4.350 0.000 0.000 0.196 233 E C 2.172 178.649 176.600 -0.206 0.000 1.000 233 E CA 1.333 57.645 56.400 -0.148 0.000 0.804 233 E CB -0.174 29.453 29.700 -0.123 0.000 0.740 233 E HN 0.566 nan 8.360 nan 0.000 0.454 234 Q N 0.330 119.920 119.800 -0.349 0.000 2.444 234 Q HA -0.060 4.280 4.340 0.000 0.000 0.206 234 Q C 0.006 175.893 176.000 -0.188 0.000 0.948 234 Q CA 0.496 56.102 55.803 -0.328 0.000 0.946 234 Q CB 0.264 28.671 28.738 -0.551 0.000 1.027 234 Q HN 0.222 nan 8.270 nan 0.000 0.513 235 D N -0.069 120.239 120.400 -0.152 0.000 2.870 235 D HA -0.150 4.490 4.640 0.000 0.000 0.228 235 D C -0.145 176.107 176.300 -0.079 0.000 1.147 235 D CA 0.688 54.634 54.000 -0.091 0.000 0.757 235 D CB -1.399 39.365 40.800 -0.060 0.000 1.091 235 D HN 0.175 nan 8.370 nan 0.000 0.429 236 V N -2.776 117.070 119.914 -0.113 0.000 3.032 236 V HA 0.144 4.264 4.120 0.000 0.000 0.307 236 V C 1.419 177.474 176.094 -0.066 0.000 1.097 236 V CA 0.728 62.970 62.300 -0.097 0.000 1.191 236 V CB 1.103 32.842 31.823 -0.140 0.000 0.964 236 V HN 0.088 nan 8.190 nan 0.000 0.494 237 D N 2.898 123.269 120.400 -0.048 0.000 2.240 237 D HA 0.145 4.785 4.640 0.000 0.000 0.206 237 D C 0.701 176.989 176.300 -0.019 0.000 0.963 237 D CA 1.646 55.639 54.000 -0.010 0.000 0.863 237 D CB 0.418 41.234 40.800 0.027 0.000 0.973 237 D HN 0.836 nan 8.370 nan 0.000 0.501 238 M N -1.044 118.511 119.600 -0.075 0.000 2.578 238 M HA 0.499 4.979 4.480 0.000 0.000 0.276 238 M C -1.748 174.438 176.300 -0.190 0.000 1.245 238 M CA -0.879 54.374 55.300 -0.078 0.000 0.871 238 M CB 3.011 35.613 32.600 0.004 0.000 1.722 238 M HN -0.434 nan 8.290 nan 0.000 0.473 239 V N 2.445 122.298 119.914 -0.102 0.000 2.495 239 V HA 0.546 4.666 4.120 0.000 0.000 0.298 239 V C -1.314 174.844 176.094 0.106 0.000 1.031 239 V CA -0.376 61.855 62.300 -0.116 0.000 0.871 239 V CB 1.901 33.676 31.823 -0.079 0.000 0.988 239 V HN 0.679 nan 8.190 nan 0.000 0.432 240 F N 3.588 123.508 119.950 -0.050 0.000 2.313 240 F HA 0.601 5.128 4.527 0.000 0.000 0.369 240 F C 0.722 176.492 175.800 -0.050 0.000 1.109 240 F CA -1.612 56.360 58.000 -0.046 0.000 1.132 240 F CB 0.914 39.894 39.000 -0.033 0.000 1.291 240 F HN 0.506 nan 8.300 nan 0.000 0.496 241 A N 2.823 125.720 122.820 0.127 0.000 2.343 241 A HA 0.470 4.790 4.320 0.000 0.000 0.305 241 A C 0.558 178.163 177.584 0.035 0.000 1.308 241 A CA -0.305 51.766 52.037 0.057 0.000 0.949 241 A CB -0.213 18.804 19.000 0.029 0.000 1.148 241 A HN 0.570 nan 8.150 nan 0.000 0.545 242 S N 1.391 117.117 115.700 0.043 0.000 2.560 242 S HA 0.333 4.804 4.470 0.000 0.000 0.284 242 S C 0.119 174.771 174.600 0.086 0.000 1.327 242 S CA 0.190 58.371 58.200 -0.032 0.000 1.055 242 S CB -0.404 62.808 63.200 0.020 0.000 0.868 242 S HN 0.813 nan 8.310 nan 0.000 0.506 243 F N -0.511 119.440 119.950 0.001 0.000 3.093 243 F HA -0.171 4.357 4.527 0.000 0.000 0.287 243 F C 0.366 176.161 175.800 -0.009 0.000 0.882 243 F CA -0.253 57.742 58.000 -0.008 0.000 1.063 243 F CB -1.709 37.280 39.000 -0.018 0.000 1.097 243 F HN 0.413 nan 8.300 nan 0.000 0.604 244 I N 1.241 121.869 120.570 0.096 0.000 2.662 244 I HA -0.061 4.109 4.170 0.000 0.000 0.285 244 I C 1.536 177.692 176.117 0.065 0.000 1.161 244 I CA 0.801 62.137 61.300 0.060 0.000 1.415 244 I CB 0.703 38.710 38.000 0.010 0.000 1.385 244 I HN 0.370 nan 8.210 nan 0.000 0.552 245 R N 5.298 125.834 120.500 0.061 0.000 2.221 245 R HA 0.149 4.489 4.340 0.000 0.000 0.195 245 R C 0.156 176.479 176.300 0.037 0.000 0.956 245 R CA 0.262 56.397 56.100 0.058 0.000 1.064 245 R CB 0.460 30.796 30.300 0.059 0.000 1.049 245 R HN 0.585 nan 8.270 nan 0.000 0.534 246 K N -1.142 119.273 120.400 0.024 0.000 2.522 246 K HA 0.479 4.799 4.320 0.000 0.000 0.275 246 K C 0.110 176.709 176.600 -0.002 0.000 1.006 246 K CA -0.222 56.073 56.287 0.014 0.000 0.890 246 K CB 1.486 34.002 32.500 0.027 0.000 1.475 246 K HN -0.126 nan 8.250 nan 0.000 0.441 247 A N 0.885 123.705 122.820 -0.000 0.000 1.972 247 A HA -0.074 4.246 4.320 0.000 0.000 0.219 247 A C 2.205 179.829 177.584 0.066 0.000 1.169 247 A CA 2.333 54.363 52.037 -0.011 0.000 0.635 247 A CB -1.025 18.004 19.000 0.049 0.000 0.810 247 A HN 0.871 nan 8.150 nan 0.000 0.446 248 A N 0.605 123.496 122.820 0.118 0.000 1.917 248 A HA -0.271 4.050 4.320 0.000 0.000 0.219 248 A C 1.735 179.374 177.584 0.092 0.000 1.182 248 A CA 2.061 54.181 52.037 0.139 0.000 0.633 248 A CB -0.668 18.378 19.000 0.078 0.000 0.819 248 A HN 0.520 nan 8.150 nan 0.000 0.448 249 D N -0.153 120.270 120.400 0.039 0.000 2.117 249 D HA -0.110 4.530 4.640 0.000 0.000 0.197 249 D C 2.092 178.386 176.300 -0.010 0.000 0.987 249 D CA 1.553 55.566 54.000 0.021 0.000 0.829 249 D CB -0.745 40.068 40.800 0.021 0.000 0.961 249 D HN 0.274 nan 8.370 nan 0.000 0.460 250 V N 1.620 121.489 119.914 -0.075 0.000 2.287 250 V HA -0.250 3.871 4.120 0.000 0.000 0.248 250 V C 2.332 178.324 176.094 -0.171 0.000 1.053 250 V CA 1.638 63.840 62.300 -0.162 0.000 1.027 250 V CB -0.669 30.982 31.823 -0.287 0.000 0.646 250 V HN 0.305 nan 8.190 nan 0.000 0.447 251 H N 0.333 119.400 119.070 -0.005 0.000 2.387 251 H HA -0.098 4.458 4.556 0.001 0.000 0.299 251 H C 2.421 177.749 175.328 0.001 0.000 1.090 251 H CA 1.685 57.731 56.048 -0.004 0.000 1.332 251 H CB -0.099 29.660 29.762 -0.005 0.000 1.386 251 H HN 0.587 nan 8.280 nan 0.000 0.516 252 E N 0.313 120.576 120.200 0.105 0.000 2.085 252 E HA -0.115 4.235 4.350 0.000 0.000 0.194 252 E C 2.408 179.030 176.600 0.037 0.000 0.994 252 E CA 1.136 57.572 56.400 0.061 0.000 0.801 252 E CB 0.080 29.808 29.700 0.046 0.000 0.743 252 E HN 0.153 nan 8.360 nan 0.000 0.453 253 V N 1.064 120.989 119.914 0.018 0.000 2.358 253 V HA -0.249 3.871 4.120 0.000 0.000 0.246 253 V C 2.362 178.459 176.094 0.004 0.000 1.047 253 V CA 1.865 64.167 62.300 0.003 0.000 1.035 253 V CB -0.465 31.352 31.823 -0.011 0.000 0.658 253 V HN 0.119 nan 8.190 nan 0.000 0.452 254 R N 0.874 121.379 120.500 0.008 0.000 2.080 254 R HA -0.185 4.155 4.340 0.000 0.000 0.236 254 R C 2.352 178.674 176.300 0.037 0.000 1.137 254 R CA 1.968 58.083 56.100 0.024 0.000 0.943 254 R CB -0.581 29.751 30.300 0.053 0.000 0.846 254 R HN 0.422 nan 8.270 nan 0.000 0.431 255 K N -0.080 120.352 120.400 0.052 0.000 2.103 255 K HA -0.150 4.170 4.320 0.000 0.000 0.207 255 K C 1.946 178.563 176.600 0.028 0.000 1.048 255 K CA 1.891 58.203 56.287 0.042 0.000 0.930 255 K CB -0.149 32.378 32.500 0.045 0.000 0.716 255 K HN 0.265 nan 8.250 nan 0.000 0.444 256 I N 0.856 121.440 120.570 0.024 0.000 2.286 256 I HA -0.264 3.906 4.170 0.000 0.000 0.245 256 I C 2.089 178.213 176.117 0.011 0.000 1.104 256 I CA 0.812 62.123 61.300 0.019 0.000 1.397 256 I CB -0.193 37.818 38.000 0.017 0.000 1.072 256 I HN 0.102 nan 8.210 nan 0.000 0.417 257 L N 0.660 121.885 121.223 0.004 0.000 2.127 257 L HA -0.066 4.274 4.340 0.000 0.000 0.211 257 L C 1.591 178.463 176.870 0.003 0.000 1.089 257 L CA 0.910 55.748 54.840 -0.004 0.000 0.757 257 L CB -1.450 40.603 42.059 -0.011 0.000 0.899 257 L HN 0.535 nan 8.230 nan 0.000 0.434 258 G N 0.406 109.213 108.800 0.012 0.000 2.601 258 G HA2 -0.427 3.533 3.960 0.000 0.000 0.252 258 G HA3 -0.427 3.533 3.960 0.000 0.000 0.252 258 G C 0.520 175.428 174.900 0.013 0.000 1.294 258 G CA 0.593 45.702 45.100 0.015 0.000 0.912 258 G HN 0.313 nan 8.290 nan 0.000 0.574 259 E N 0.086 120.293 120.200 0.012 0.000 2.047 259 E HA -0.069 4.281 4.350 0.000 0.000 0.191 259 E C 2.393 178.998 176.600 0.008 0.000 0.987 259 E CA 2.236 58.643 56.400 0.012 0.000 0.799 259 E CB -0.330 29.377 29.700 0.011 0.000 0.752 259 E HN 0.593 nan 8.360 nan 0.000 0.449 260 K N -1.110 119.293 120.400 0.005 0.000 2.211 260 K HA -0.075 4.246 4.320 0.000 0.000 0.204 260 K C 1.354 177.952 176.600 -0.004 0.000 1.047 260 K CA 1.327 57.614 56.287 0.000 0.000 0.935 260 K CB -0.280 32.218 32.500 -0.002 0.000 0.728 260 K HN 0.259 nan 8.250 nan 0.000 0.452 261 G N 0.559 109.357 108.800 -0.003 0.000 3.575 261 G HA2 -0.008 3.952 3.960 0.000 0.000 0.273 261 G HA3 -0.008 3.952 3.960 0.000 0.000 0.273 261 G C 0.720 175.621 174.900 0.001 0.000 1.053 261 G CA -0.346 44.749 45.100 -0.008 0.000 0.803 261 G HN 0.320 nan 8.290 nan 0.000 0.528 262 K N 0.169 120.574 120.400 0.009 0.000 2.152 262 K HA -0.071 4.249 4.320 0.000 0.000 0.206 262 K C 1.374 177.988 176.600 0.022 0.000 1.048 262 K CA 1.182 57.480 56.287 0.017 0.000 0.933 262 K CB -0.087 32.425 32.500 0.020 0.000 0.721 262 K HN 0.038 nan 8.250 nan 0.000 0.447 263 N N 0.839 119.552 118.700 0.021 0.000 2.412 263 N HA 0.118 4.858 4.740 0.000 0.000 0.184 263 N C 0.226 175.754 175.510 0.030 0.000 1.101 263 N CA 0.288 53.357 53.050 0.032 0.000 0.881 263 N CB 0.038 38.546 38.487 0.035 0.000 0.969 263 N HN 0.242 nan 8.380 nan 0.000 0.459 264 I N 1.893 122.471 120.570 0.013 0.000 2.598 264 I HA -0.036 4.134 4.170 0.000 0.000 0.284 264 I C 0.451 176.576 176.117 0.013 0.000 1.140 264 I CA -0.170 61.133 61.300 0.004 0.000 1.420 264 I CB 0.454 38.440 38.000 -0.022 0.000 1.387 264 I HN -0.317 nan 8.210 nan 0.000 0.553 265 K N 7.312 127.727 120.400 0.025 0.000 2.298 265 K HA 0.408 4.728 4.320 0.000 0.000 0.280 265 K C -0.378 176.239 176.600 0.027 0.000 1.032 265 K CA -0.168 56.140 56.287 0.034 0.000 0.958 265 K CB 0.854 33.387 32.500 0.055 0.000 0.978 265 K HN 0.480 nan 8.250 nan 0.000 0.472 266 I N 4.835 125.414 120.570 0.015 0.000 2.307 266 I HA 0.160 4.330 4.170 0.000 0.000 0.289 266 I C -0.046 176.083 176.117 0.021 0.000 1.021 266 I CA -0.592 60.717 61.300 0.014 0.000 1.224 266 I CB 0.712 38.699 38.000 -0.022 0.000 1.376 266 I HN 0.180 nan 8.210 nan 0.000 0.470 267 I N 5.374 125.996 120.570 0.087 0.000 2.307 267 I HA 0.219 4.390 4.170 0.000 0.000 0.289 267 I C 0.431 176.559 176.117 0.018 0.000 1.021 267 I CA -0.112 61.216 61.300 0.047 0.000 1.224 267 I CB 0.936 38.984 38.000 0.080 0.000 1.376 267 I HN 0.432 nan 8.210 nan 0.000 0.470 268 S N 6.528 122.206 115.700 -0.035 0.000 2.523 268 S HA 0.282 4.752 4.470 0.000 0.000 0.275 268 S C 0.259 174.824 174.600 -0.058 0.000 1.281 268 S CA -0.570 57.607 58.200 -0.038 0.000 1.050 268 S CB 0.679 63.846 63.200 -0.054 0.000 0.937 268 S HN 0.380 nan 8.310 nan 0.000 0.492 269 K N 2.822 123.182 120.400 -0.068 0.000 2.227 269 K HA 0.360 4.680 4.320 0.000 0.000 0.280 269 K C -0.534 176.010 176.600 -0.093 0.000 1.041 269 K CA -0.333 55.884 56.287 -0.116 0.000 0.905 269 K CB 0.652 33.054 32.500 -0.163 0.000 1.068 269 K HN 0.438 nan 8.250 nan 0.000 0.470 270 I N 4.330 124.854 120.570 -0.077 0.000 2.297 270 I HA 0.065 4.235 4.170 0.000 0.000 0.291 270 I C 0.535 176.597 176.117 -0.092 0.000 1.033 270 I CA 0.119 61.394 61.300 -0.043 0.000 1.253 270 I CB 0.663 38.667 38.000 0.007 0.000 1.396 270 I HN 0.835 nan 8.210 nan 0.000 0.476 271 E N 4.764 124.913 120.200 -0.086 0.000 3.293 271 E HA 0.216 4.566 4.350 0.000 0.000 0.174 271 E C -0.861 175.757 176.600 0.030 0.000 0.958 271 E CA -0.572 55.768 56.400 -0.101 0.000 1.352 271 E CB 0.208 29.732 29.700 -0.293 0.000 1.066 271 E HN 0.704 nan 8.360 nan 0.000 0.448 272 N N -1.086 117.647 118.700 0.056 0.000 3.106 272 N HA 0.076 4.816 4.740 0.000 0.000 0.253 272 N C 0.241 175.792 175.510 0.068 0.000 1.506 272 N CA -0.817 52.294 53.050 0.101 0.000 0.876 272 N CB 0.359 38.948 38.487 0.169 0.000 1.452 272 N HN -0.054 nan 8.380 nan 0.000 0.542 273 H N -0.225 118.858 119.070 0.021 0.000 2.321 273 H HA -0.058 4.498 4.556 0.000 0.000 0.300 273 H C 0.988 176.326 175.328 0.017 0.000 1.087 273 H CA 2.271 58.324 56.048 0.007 0.000 1.319 273 H CB 0.296 30.059 29.762 0.003 0.000 1.379 273 H HN 0.807 nan 8.280 nan 0.000 0.501 274 E N -0.333 119.959 120.200 0.154 0.000 2.110 274 E HA -0.117 4.234 4.350 0.000 0.000 0.193 274 E C 2.387 179.018 176.600 0.053 0.000 0.988 274 E CA 0.762 57.228 56.400 0.110 0.000 0.804 274 E CB -0.265 29.494 29.700 0.098 0.000 0.745 274 E HN 0.586 nan 8.360 nan 0.000 0.458 275 G N 0.490 109.319 108.800 0.048 0.000 2.469 275 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 275 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 275 G C 1.602 176.530 174.900 0.046 0.000 1.150 275 G CA 1.222 46.351 45.100 0.048 0.000 0.763 275 G HN 0.238 nan 8.290 nan 0.000 0.561 276 V N 0.381 120.264 119.914 -0.051 0.000 2.346 276 V HA -0.083 4.037 4.120 0.000 0.000 0.244 276 V C 2.850 178.909 176.094 -0.058 0.000 1.037 276 V CA 1.783 64.021 62.300 -0.104 0.000 1.029 276 V CB -0.516 31.153 31.823 -0.257 0.000 0.663 276 V HN 0.283 nan 8.190 nan 0.000 0.454 277 R N 0.374 120.821 120.500 -0.088 0.000 2.091 277 R HA -0.101 4.239 4.340 0.000 0.000 0.238 277 R C 1.898 178.222 176.300 0.039 0.000 1.136 277 R CA 1.399 57.489 56.100 -0.015 0.000 0.959 277 R CB -0.249 30.073 30.300 0.038 0.000 0.856 277 R HN 0.460 nan 8.270 nan 0.000 0.437 278 R N -0.150 120.381 120.500 0.052 0.000 2.515 278 R HA 0.057 4.397 4.340 0.000 0.000 0.294 278 R C 1.005 177.338 176.300 0.055 0.000 1.021 278 R CA -0.294 55.834 56.100 0.046 0.000 1.081 278 R CB 0.011 30.330 30.300 0.031 0.000 1.263 278 R HN 0.144 nan 8.270 nan 0.000 0.557 279 F N 2.480 122.400 119.950 -0.050 0.000 2.065 279 F HA -0.288 4.239 4.527 0.001 0.000 0.298 279 F C 1.545 177.318 175.800 -0.046 0.000 1.112 279 F CA 1.894 59.860 58.000 -0.056 0.000 1.212 279 F CB 0.065 39.022 39.000 -0.071 0.000 0.975 279 F HN 0.021 nan 8.300 nan 0.000 0.476 280 D N 0.355 120.688 120.400 -0.112 0.000 2.116 280 D HA -0.259 4.381 4.640 0.000 0.000 0.193 280 D C 2.157 178.306 176.300 -0.252 0.000 0.998 280 D CA 1.972 55.845 54.000 -0.212 0.000 0.836 280 D CB -0.690 40.088 40.800 -0.037 0.000 0.951 280 D HN 0.704 nan 8.370 nan 0.000 0.449 281 E N 0.713 120.822 120.200 -0.151 0.000 2.077 281 E HA -0.145 4.205 4.350 0.000 0.000 0.193 281 E C 2.331 178.832 176.600 -0.165 0.000 0.989 281 E CA 0.784 57.116 56.400 -0.113 0.000 0.800 281 E CB -0.566 29.106 29.700 -0.046 0.000 0.746 281 E HN 0.270 nan 8.360 nan 0.000 0.452 282 I N 0.619 121.058 120.570 -0.219 0.000 2.208 282 I HA -0.242 3.928 4.170 0.000 0.000 0.245 282 I C 2.523 178.433 176.117 -0.344 0.000 1.097 282 I CA 0.729 61.882 61.300 -0.244 0.000 1.363 282 I CB -0.260 37.625 38.000 -0.191 0.000 1.051 282 I HN 0.173 nan 8.210 nan 0.000 0.413 283 L N 1.153 122.027 121.223 -0.582 0.000 1.989 283 L HA -0.250 4.090 4.340 0.000 0.000 0.211 283 L C 2.455 179.160 176.870 -0.275 0.000 1.071 283 L CA 2.058 56.581 54.840 -0.528 0.000 0.749 283 L CB -0.752 40.856 42.059 -0.752 0.000 0.890 283 L HN 0.172 nan 8.230 nan 0.000 0.431 284 E N -0.201 119.865 120.200 -0.223 0.000 2.085 284 E HA -0.206 4.144 4.350 0.000 0.000 0.194 284 E C 2.015 178.557 176.600 -0.096 0.000 0.994 284 E CA 1.698 58.026 56.400 -0.121 0.000 0.801 284 E CB -0.391 29.260 29.700 -0.082 0.000 0.743 284 E HN 0.572 nan 8.360 nan 0.000 0.453 285 A N -0.348 122.394 122.820 -0.130 0.000 2.016 285 A HA 0.105 4.425 4.320 0.000 0.000 0.217 285 A C 1.360 178.833 177.584 -0.184 0.000 1.162 285 A CA 0.721 52.651 52.037 -0.178 0.000 0.662 285 A CB -0.017 18.775 19.000 -0.347 0.000 0.812 285 A HN 0.213 nan 8.150 nan 0.000 0.450 286 S N -0.063 115.541 115.700 -0.160 0.000 2.713 286 S HA 0.328 4.799 4.470 0.000 0.000 0.283 286 S C -0.029 174.520 174.600 -0.085 0.000 1.161 286 S CA -0.514 57.611 58.200 -0.125 0.000 0.999 286 S CB 0.973 64.096 63.200 -0.128 0.000 1.039 286 S HN 0.381 nan 8.310 nan 0.000 0.548 287 D N 0.213 120.578 120.400 -0.058 0.000 2.354 287 D HA 0.283 4.923 4.640 0.000 0.000 0.209 287 D C 0.811 177.068 176.300 -0.072 0.000 1.015 287 D CA 0.484 54.462 54.000 -0.038 0.000 0.867 287 D CB 0.521 41.318 40.800 -0.005 0.000 0.933 287 D HN 0.631 nan 8.370 nan 0.000 0.520 288 G N -0.121 108.629 108.800 -0.083 0.000 2.428 288 G HA2 0.443 4.403 3.960 0.000 0.000 0.304 288 G HA3 0.443 4.403 3.960 0.000 0.000 0.304 288 G C -1.860 172.987 174.900 -0.088 0.000 1.303 288 G CA -0.583 44.452 45.100 -0.110 0.000 0.825 288 G HN -0.078 nan 8.290 nan 0.000 0.484 289 I N 0.537 121.054 120.570 -0.087 0.000 2.769 289 I HA 0.529 4.699 4.170 0.000 0.000 0.298 289 I C -0.453 175.584 176.117 -0.133 0.000 1.128 289 I CA -0.651 60.616 61.300 -0.055 0.000 1.031 289 I CB 2.001 40.053 38.000 0.087 0.000 1.235 289 I HN 0.588 nan 8.210 nan 0.000 0.423 290 M N 5.149 124.651 119.600 -0.165 0.000 2.294 290 M HA 0.447 4.928 4.480 0.000 0.000 0.335 290 M C -1.232 174.979 176.300 -0.150 0.000 1.079 290 M CA -0.769 54.396 55.300 -0.224 0.000 0.982 290 M CB 1.852 34.232 32.600 -0.366 0.000 1.651 290 M HN 0.275 nan 8.290 nan 0.000 0.437 291 V N 4.919 124.749 119.914 -0.140 0.000 2.276 291 V HA 0.252 4.372 4.120 0.000 0.000 0.249 291 V C 0.591 176.611 176.094 -0.124 0.000 1.160 291 V CA -0.492 61.734 62.300 -0.123 0.000 1.042 291 V CB -0.152 31.602 31.823 -0.115 0.000 1.224 291 V HN 0.868 nan 8.190 nan 0.000 0.496 292 A N 5.441 128.179 122.820 -0.137 0.000 2.915 292 A HA 0.294 4.615 4.320 0.000 0.000 0.292 292 A C 1.451 178.969 177.584 -0.109 0.000 1.632 292 A CA -0.313 51.641 52.037 -0.139 0.000 1.337 292 A CB -0.388 18.497 19.000 -0.191 0.000 1.111 292 A HN 0.832 nan 8.150 nan 0.000 0.569 293 R N 1.562 122.014 120.500 -0.080 0.000 2.237 293 R HA -0.080 4.260 4.340 0.000 0.000 0.219 293 R C 2.145 178.419 176.300 -0.042 0.000 1.080 293 R CA 0.985 57.051 56.100 -0.057 0.000 0.995 293 R CB 0.003 30.280 30.300 -0.039 0.000 0.875 293 R HN 0.693 nan 8.270 nan 0.000 0.462 294 G N 1.678 110.453 108.800 -0.042 0.000 2.524 294 G HA2 -0.265 3.695 3.960 0.000 0.000 0.215 294 G HA3 -0.265 3.695 3.960 0.000 0.000 0.215 294 G C 0.970 175.859 174.900 -0.018 0.000 1.239 294 G CA 0.904 45.992 45.100 -0.020 0.000 0.798 294 G HN 0.177 nan 8.290 nan 0.000 0.557 295 D N 0.063 120.444 120.400 -0.031 0.000 2.144 295 D HA -0.085 4.556 4.640 0.000 0.000 0.199 295 D C 2.470 178.766 176.300 -0.008 0.000 0.984 295 D CA 0.588 54.590 54.000 0.003 0.000 0.834 295 D CB -0.125 40.671 40.800 -0.005 0.000 0.955 295 D HN 0.146 nan 8.370 nan 0.000 0.465 296 L N 1.179 122.377 121.223 -0.042 0.000 2.012 296 L HA -0.061 4.279 4.340 0.000 0.000 0.210 296 L C 2.205 179.053 176.870 -0.036 0.000 1.073 296 L CA 1.928 56.744 54.840 -0.040 0.000 0.748 296 L CB -1.020 41.001 42.059 -0.064 0.000 0.891 296 L HN 0.016 nan 8.230 nan 0.000 0.431 297 G N -1.488 107.290 108.800 -0.037 0.000 2.776 297 G HA2 -0.067 3.894 3.960 0.000 0.000 0.209 297 G HA3 -0.067 3.894 3.960 0.000 0.000 0.209 297 G C 1.360 176.217 174.900 -0.071 0.000 1.145 297 G CA 0.784 45.862 45.100 -0.037 0.000 0.791 297 G HN 0.515 nan 8.290 nan 0.000 0.530 298 I N -0.906 119.611 120.570 -0.087 0.000 3.445 298 I HA 0.131 4.301 4.170 0.000 0.000 0.288 298 I C 2.163 178.167 176.117 -0.188 0.000 1.198 298 I CA 0.111 61.300 61.300 -0.185 0.000 1.417 298 I CB 0.161 38.077 38.000 -0.139 0.000 1.205 298 I HN -0.070 nan 8.210 nan 0.000 0.448 299 E N 1.871 122.031 120.200 -0.066 0.000 2.152 299 E HA 0.031 4.381 4.350 0.000 0.000 0.192 299 E C 0.813 177.416 176.600 0.005 0.000 0.983 299 E CA 0.844 57.237 56.400 -0.011 0.000 0.818 299 E CB 0.181 29.915 29.700 0.057 0.000 0.758 299 E HN 0.543 nan 8.360 nan 0.000 0.467 300 I N -2.294 118.275 120.570 -0.002 0.000 2.797 300 I HA 0.474 4.644 4.170 0.000 0.000 0.307 300 I C -2.673 173.433 176.117 -0.018 0.000 1.033 300 I CA -3.030 58.284 61.300 0.023 0.000 1.071 300 I CB 1.977 40.004 38.000 0.045 0.000 1.255 300 I HN -0.362 nan 8.210 nan 0.000 0.445 301 P HA -0.018 nan 4.420 nan 0.000 0.264 301 P C 0.335 177.636 177.300 0.001 0.000 1.179 301 P CA 0.288 63.386 63.100 -0.004 0.000 0.763 301 P CB 0.799 32.510 31.700 0.019 0.000 0.806 302 A N 4.267 127.088 122.820 0.001 0.000 2.015 302 A HA -0.177 4.143 4.320 0.000 0.000 0.219 302 A C 1.750 179.371 177.584 0.062 0.000 1.163 302 A CA 1.284 53.331 52.037 0.017 0.000 0.646 302 A CB -0.853 18.154 19.000 0.011 0.000 0.806 302 A HN 0.671 nan 8.150 nan 0.000 0.448 303 E N 0.475 120.719 120.200 0.075 0.000 2.409 303 E HA -0.163 4.187 4.350 0.000 0.000 0.198 303 E C 1.167 177.912 176.600 0.241 0.000 1.024 303 E CA 1.223 57.705 56.400 0.136 0.000 0.861 303 E CB -0.220 29.542 29.700 0.102 0.000 0.788 303 E HN 0.637 nan 8.360 nan 0.000 0.521 304 K N 0.392 120.856 120.400 0.107 0.000 2.354 304 K HA 0.147 4.468 4.320 0.000 0.000 0.194 304 K C 1.922 178.441 176.600 -0.135 0.000 1.038 304 K CA 0.157 56.421 56.287 -0.037 0.000 1.052 304 K CB 0.654 33.117 32.500 -0.062 0.000 0.861 304 K HN -0.085 nan 8.250 nan 0.000 0.535 305 V N 2.033 121.952 119.914 0.008 0.000 2.392 305 V HA -0.277 3.843 4.120 0.000 0.000 0.249 305 V C 2.037 178.108 176.094 -0.039 0.000 1.059 305 V CA 1.959 64.245 62.300 -0.024 0.000 1.051 305 V CB -0.648 31.186 31.823 0.019 0.000 0.658 305 V HN 0.352 nan 8.190 nan 0.000 0.455 306 F N -0.085 119.829 119.950 -0.059 0.000 2.234 306 F HA -0.074 4.453 4.527 0.000 0.000 0.299 306 F C 1.872 177.627 175.800 -0.075 0.000 1.087 306 F CA 1.268 59.230 58.000 -0.062 0.000 1.340 306 F CB -1.159 37.812 39.000 -0.048 0.000 1.031 306 F HN 0.089 nan 8.300 nan 0.000 0.500 307 L N 1.090 121.701 121.223 -1.020 0.000 1.994 307 L HA -0.137 4.203 4.340 0.000 0.000 0.208 307 L C 3.052 179.687 176.870 -0.391 0.000 1.071 307 L CA 1.407 55.797 54.840 -0.750 0.000 0.745 307 L CB -1.422 40.203 42.059 -0.723 0.000 0.892 307 L HN 0.315 nan 8.230 nan 0.000 0.431 308 A N -0.344 122.279 122.820 -0.329 0.000 1.883 308 A HA -0.317 4.003 4.320 0.000 0.000 0.217 308 A C 2.286 179.718 177.584 -0.253 0.000 1.186 308 A CA 2.098 53.969 52.037 -0.277 0.000 0.624 308 A CB -0.778 18.083 19.000 -0.232 0.000 0.822 308 A HN 0.527 nan 8.150 nan 0.000 0.444 309 Q N -0.296 119.396 119.800 -0.181 0.000 2.045 309 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 309 Q C 2.050 177.968 176.000 -0.136 0.000 0.991 309 Q CA 2.401 58.126 55.803 -0.130 0.000 0.851 309 Q CB -0.180 28.528 28.738 -0.049 0.000 0.911 309 Q HN 0.666 nan 8.270 nan 0.000 0.418 310 K N -0.289 120.040 120.400 -0.117 0.000 2.097 310 K HA -0.116 4.204 4.320 0.000 0.000 0.205 310 K C 2.193 178.705 176.600 -0.145 0.000 1.050 310 K CA 1.274 57.504 56.287 -0.096 0.000 0.938 310 K CB -0.195 32.278 32.500 -0.046 0.000 0.718 310 K HN 0.329 nan 8.250 nan 0.000 0.442 311 M N 1.221 120.697 119.600 -0.207 0.000 2.065 311 M HA -0.176 4.304 4.480 0.000 0.000 0.259 311 M C 1.934 178.038 176.300 -0.326 0.000 1.069 311 M CA 1.817 56.970 55.300 -0.245 0.000 1.110 311 M CB -0.401 32.031 32.600 -0.281 0.000 1.328 311 M HN 0.115 nan 8.290 nan 0.000 0.405 312 I N 0.233 120.527 120.570 -0.459 0.000 2.179 312 I HA -0.332 3.838 4.170 0.000 0.000 0.242 312 I C 2.432 178.394 176.117 -0.257 0.000 1.088 312 I CA 1.185 62.105 61.300 -0.632 0.000 1.357 312 I CB -0.378 37.237 38.000 -0.641 0.000 1.051 312 I HN 0.278 nan 8.210 nan 0.000 0.409 313 I N 0.531 120.997 120.570 -0.172 0.000 2.208 313 I HA -0.262 3.908 4.170 0.000 0.000 0.245 313 I C 2.640 178.720 176.117 -0.062 0.000 1.097 313 I CA 1.735 62.982 61.300 -0.089 0.000 1.363 313 I CB -0.913 37.044 38.000 -0.072 0.000 1.051 313 I HN 0.306 nan 8.210 nan 0.000 0.413 314 G N 0.452 109.206 108.800 -0.076 0.000 2.418 314 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 314 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 314 G C 1.827 176.713 174.900 -0.024 0.000 1.158 314 G CA 0.466 45.536 45.100 -0.051 0.000 0.771 314 G HN 0.298 nan 8.290 nan 0.000 0.545 315 R N -0.737 119.756 120.500 -0.012 0.000 2.090 315 R HA -0.002 4.339 4.340 0.000 0.000 0.228 315 R C 2.669 179.036 176.300 0.113 0.000 1.110 315 R CA 1.053 57.204 56.100 0.086 0.000 0.973 315 R CB -0.523 29.912 30.300 0.225 0.000 0.869 315 R HN 0.385 nan 8.270 nan 0.000 0.440 316 C N 0.610 119.978 119.300 0.114 0.000 2.446 316 C HA -0.043 4.417 4.460 0.000 0.000 0.277 316 C C 2.216 177.207 174.990 0.002 0.000 1.275 316 C CA 0.591 59.650 59.018 0.068 0.000 1.727 316 C CB -1.166 26.606 27.740 0.053 0.000 2.010 316 C HN 0.562 nan 8.230 nan 0.000 0.486 317 N N 0.240 118.933 118.700 -0.012 0.000 2.104 317 N HA -0.153 4.587 4.740 0.000 0.000 0.190 317 N C 2.038 177.510 175.510 -0.062 0.000 1.024 317 N CA 1.031 54.060 53.050 -0.036 0.000 0.853 317 N CB -0.235 38.235 38.487 -0.029 0.000 1.008 317 N HN 0.544 nan 8.380 nan 0.000 0.424 318 R N 0.636 121.112 120.500 -0.040 0.000 2.091 318 R HA -0.054 4.286 4.340 0.000 0.000 0.238 318 R C 1.907 178.177 176.300 -0.049 0.000 1.136 318 R CA 1.292 57.364 56.100 -0.046 0.000 0.959 318 R CB -0.134 30.157 30.300 -0.015 0.000 0.856 318 R HN 0.194 nan 8.270 nan 0.000 0.437 319 A N -0.491 122.314 122.820 -0.026 0.000 2.218 319 A HA 0.195 4.515 4.320 0.000 0.000 0.209 319 A C 1.261 178.833 177.584 -0.021 0.000 1.168 319 A CA 0.735 52.759 52.037 -0.021 0.000 0.804 319 A CB 0.129 19.120 19.000 -0.015 0.000 0.834 319 A HN 0.455 nan 8.150 nan 0.000 0.482 320 G N -0.245 108.534 108.800 -0.035 0.000 2.198 320 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 320 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 320 G C 0.050 174.986 174.900 0.060 0.000 1.025 320 G CA 0.722 45.821 45.100 -0.002 0.000 0.769 320 G HN 0.575 nan 8.290 nan 0.000 0.507 321 K N 0.442 120.837 120.400 -0.009 0.000 2.138 321 K HA 0.454 4.774 4.320 0.000 0.000 0.263 321 K C -2.517 173.975 176.600 -0.179 0.000 0.965 321 K CA -2.189 54.055 56.287 -0.071 0.000 0.868 321 K CB 1.735 34.197 32.500 -0.062 0.000 1.083 321 K HN -0.071 nan 8.250 nan 0.000 0.443 322 P HA -0.060 nan 4.420 nan 0.000 0.263 322 P C -0.975 176.193 177.300 -0.220 0.000 1.195 322 P CA -0.085 62.758 63.100 -0.429 0.000 0.762 322 P CB 0.600 31.943 31.700 -0.596 0.000 0.799 323 V N 5.735 125.552 119.914 -0.160 0.000 2.656 323 V HA 0.540 4.661 4.120 0.000 0.000 0.307 323 V C -0.820 175.202 176.094 -0.119 0.000 1.051 323 V CA -0.947 61.286 62.300 -0.113 0.000 0.893 323 V CB 1.493 33.278 31.823 -0.063 0.000 0.999 323 V HN 0.281 nan 8.190 nan 0.000 0.426 324 I N 6.284 126.769 120.570 -0.141 0.000 2.406 324 I HA 0.415 4.585 4.170 0.000 0.000 0.290 324 I C -0.247 175.793 176.117 -0.129 0.000 0.999 324 I CA -0.389 60.820 61.300 -0.151 0.000 1.124 324 I CB 1.599 39.448 38.000 -0.252 0.000 1.289 324 I HN 0.624 nan 8.210 nan 0.000 0.441 325 C N 6.514 125.760 119.300 -0.090 0.000 2.369 325 C HA 0.868 5.328 4.460 0.000 0.000 0.358 325 C C 0.517 175.465 174.990 -0.071 0.000 1.274 325 C CA -0.004 58.970 59.018 -0.074 0.000 1.935 325 C CB -0.421 27.292 27.740 -0.046 0.000 2.431 325 C HN 0.895 nan 8.230 nan 0.000 0.545 326 A N 4.185 126.961 122.820 -0.074 0.000 2.532 326 A HA 0.931 5.252 4.320 0.000 0.000 0.290 326 A C -0.129 177.433 177.584 -0.036 0.000 1.143 326 A CA -0.148 51.854 52.037 -0.059 0.000 0.728 326 A CB 0.915 19.862 19.000 -0.089 0.000 1.317 326 A HN 1.442 nan 8.150 nan 0.000 0.414 327 T N 0.847 115.392 114.554 -0.016 0.000 0.630 327 T HA -0.087 4.264 4.350 0.000 0.000 0.765 327 T C 0.106 174.809 174.700 0.004 0.000 0.991 327 T CA 0.913 63.011 62.100 -0.003 0.000 4.032 327 T CB -1.421 67.438 68.868 -0.014 0.000 2.278 327 T HN 1.526 nan 8.240 nan 0.000 0.395 328 Q N -0.178 119.632 119.800 0.016 0.000 2.460 328 Q HA -0.272 4.069 4.340 0.000 0.000 0.248 328 Q C 1.627 177.636 176.000 0.015 0.000 0.847 328 Q CA 1.565 57.379 55.803 0.019 0.000 1.214 328 Q CB -1.118 27.630 28.738 0.017 0.000 1.523 328 Q HN 0.863 nan 8.270 nan 0.000 0.602 329 M N -0.547 119.061 119.600 0.014 0.000 2.149 329 M HA -0.139 4.342 4.480 0.000 0.000 0.261 329 M C 1.093 177.402 176.300 0.015 0.000 1.064 329 M CA 1.611 56.918 55.300 0.011 0.000 1.102 329 M CB 0.074 32.681 32.600 0.011 0.000 1.369 329 M HN 0.262 nan 8.290 nan 0.000 0.408 330 L N -0.997 120.239 121.223 0.021 0.000 3.313 330 L HA 0.175 4.516 4.340 0.000 0.000 0.320 330 L C 1.145 178.033 176.870 0.029 0.000 1.304 330 L CA -0.385 54.468 54.840 0.023 0.000 0.920 330 L CB 0.317 42.393 42.059 0.027 0.000 1.357 330 L HN 0.014 nan 8.230 nan 0.000 0.602 331 E N 1.450 121.667 120.200 0.028 0.000 2.086 331 E HA -0.276 4.074 4.350 0.000 0.000 0.200 331 E C 2.178 178.802 176.600 0.039 0.000 1.012 331 E CA 2.265 58.686 56.400 0.035 0.000 0.812 331 E CB 0.142 29.860 29.700 0.030 0.000 0.743 331 E HN 0.517 nan 8.360 nan 0.000 0.453 332 S N -0.577 115.141 115.700 0.030 0.000 2.469 332 S HA -0.159 4.311 4.470 0.000 0.000 0.238 332 S C 1.824 176.448 174.600 0.040 0.000 0.998 332 S CA 1.215 59.432 58.200 0.029 0.000 0.957 332 S CB -0.345 62.863 63.200 0.014 0.000 0.764 332 S HN 0.315 nan 8.310 nan 0.000 0.514 333 M N 0.550 120.176 119.600 0.043 0.000 2.659 333 M HA 0.234 4.714 4.480 0.000 0.000 0.243 333 M C 1.370 177.763 176.300 0.154 0.000 1.111 333 M CA 0.450 55.788 55.300 0.064 0.000 1.070 333 M CB -0.488 32.139 32.600 0.045 0.000 1.525 333 M HN 0.363 nan 8.290 nan 0.000 0.517 334 I N 0.121 120.763 120.570 0.120 0.000 2.361 334 I HA -0.264 3.906 4.170 0.000 0.000 0.251 334 I C 2.161 178.374 176.117 0.161 0.000 1.133 334 I CA 1.257 62.629 61.300 0.120 0.000 1.413 334 I CB -0.156 37.888 38.000 0.073 0.000 1.073 334 I HN 0.237 nan 8.210 nan 0.000 0.424 335 K N 0.151 120.656 120.400 0.176 0.000 2.440 335 K HA 0.277 4.597 4.320 0.000 0.000 0.207 335 K C -0.059 176.705 176.600 0.272 0.000 1.112 335 K CA 0.174 56.575 56.287 0.191 0.000 1.036 335 K CB 1.083 33.643 32.500 0.100 0.000 0.935 335 K HN 0.201 nan 8.250 nan 0.000 0.564 336 K N 1.087 121.589 120.400 0.170 0.000 2.422 336 K HA 0.247 4.567 4.320 0.000 0.000 0.251 336 K C -2.289 173.967 176.600 -0.574 0.000 0.933 336 K CA -1.771 54.460 56.287 -0.094 0.000 0.798 336 K CB 2.441 34.902 32.500 -0.065 0.000 1.238 336 K HN -0.291 nan 8.250 nan 0.000 0.428 337 P HA -0.039 nan 4.420 nan 0.000 0.241 337 P C -0.379 176.674 177.300 -0.412 0.000 1.191 337 P CA 0.560 63.002 63.100 -1.096 0.000 0.771 337 P CB 0.534 31.719 31.700 -0.858 0.000 0.929 338 R N 0.569 120.911 120.500 -0.264 0.000 2.686 338 R HA 0.479 4.819 4.340 0.000 0.000 0.283 338 R C -2.543 173.704 176.300 -0.088 0.000 0.978 338 R CA -2.457 53.562 56.100 -0.136 0.000 0.897 338 R CB 1.056 31.295 30.300 -0.101 0.000 1.192 338 R HN 0.031 nan 8.270 nan 0.000 0.457 339 P HA 0.092 nan 4.420 nan 0.000 0.274 339 P C -0.078 177.206 177.300 -0.025 0.000 1.256 339 P CA -0.232 62.850 63.100 -0.030 0.000 0.795 339 P CB 0.456 32.146 31.700 -0.017 0.000 1.038 340 T N -1.326 113.219 114.554 -0.016 0.000 2.816 340 T HA 0.240 4.590 4.350 0.000 0.000 0.282 340 T C 1.417 176.108 174.700 -0.014 0.000 0.993 340 T CA -0.676 61.416 62.100 -0.014 0.000 0.994 340 T CB 0.605 69.468 68.868 -0.008 0.000 1.025 340 T HN 0.183 nan 8.240 nan 0.000 0.529 341 R N 0.634 121.125 120.500 -0.014 0.000 2.115 341 R HA 0.116 4.456 4.340 0.000 0.000 0.226 341 R C 2.631 178.922 176.300 -0.015 0.000 1.100 341 R CA 1.286 57.377 56.100 -0.015 0.000 0.980 341 R CB -1.758 28.532 30.300 -0.016 0.000 0.875 341 R HN 0.831 nan 8.270 nan 0.000 0.445 342 A N 1.587 124.398 122.820 -0.015 0.000 1.877 342 A HA -0.179 4.141 4.320 0.000 0.000 0.216 342 A C 2.057 179.633 177.584 -0.013 0.000 1.186 342 A CA 1.457 53.484 52.037 -0.017 0.000 0.620 342 A CB -0.384 18.606 19.000 -0.016 0.000 0.822 342 A HN 0.340 nan 8.150 nan 0.000 0.443 343 E N -0.702 119.493 120.200 -0.008 0.000 2.085 343 E HA -0.125 4.226 4.350 0.000 0.000 0.194 343 E C 2.105 178.704 176.600 -0.003 0.000 0.994 343 E CA 0.906 57.304 56.400 -0.003 0.000 0.801 343 E CB -0.368 29.332 29.700 0.000 0.000 0.743 343 E HN 0.617 nan 8.360 nan 0.000 0.453 344 G N 0.409 109.205 108.800 -0.006 0.000 2.402 344 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 344 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 344 G C 1.606 176.503 174.900 -0.006 0.000 1.162 344 G CA 0.881 45.978 45.100 -0.005 0.000 0.777 344 G HN 0.301 nan 8.290 nan 0.000 0.539 345 S N 0.513 116.206 115.700 -0.010 0.000 2.370 345 S HA -0.195 4.275 4.470 0.000 0.000 0.226 345 S C 2.070 176.665 174.600 -0.009 0.000 1.033 345 S CA 2.113 60.305 58.200 -0.012 0.000 1.011 345 S CB -0.445 62.743 63.200 -0.020 0.000 0.852 345 S HN 0.412 nan 8.310 nan 0.000 0.457 346 D N 0.093 120.488 120.400 -0.008 0.000 2.144 346 D HA -0.065 4.575 4.640 0.000 0.000 0.200 346 D C 1.830 178.130 176.300 0.000 0.000 0.978 346 D CA 1.319 55.316 54.000 -0.005 0.000 0.833 346 D CB -0.161 40.637 40.800 -0.004 0.000 0.961 346 D HN 0.336 nan 8.370 nan 0.000 0.470 347 V N 0.565 120.481 119.914 0.003 0.000 2.427 347 V HA -0.119 4.001 4.120 0.000 0.000 0.248 347 V C 2.540 178.639 176.094 0.008 0.000 1.051 347 V CA 1.591 63.895 62.300 0.007 0.000 1.048 347 V CB -0.837 30.993 31.823 0.012 0.000 0.666 347 V HN 0.316 nan 8.190 nan 0.000 0.456 348 A N 0.297 123.121 122.820 0.006 0.000 1.898 348 A HA -0.176 4.144 4.320 0.000 0.000 0.216 348 A C 2.109 179.701 177.584 0.013 0.000 1.181 348 A CA 1.718 53.760 52.037 0.008 0.000 0.620 348 A CB -0.590 18.413 19.000 0.004 0.000 0.819 348 A HN 0.561 nan 8.150 nan 0.000 0.442 349 N N 0.312 119.017 118.700 0.009 0.000 2.244 349 N HA -0.078 4.662 4.740 0.000 0.000 0.183 349 N C 1.900 177.418 175.510 0.013 0.000 1.016 349 N CA 1.221 54.279 53.050 0.013 0.000 0.866 349 N CB -0.309 38.181 38.487 0.006 0.000 0.980 349 N HN 0.475 nan 8.380 nan 0.000 0.430 350 A N 0.848 123.673 122.820 0.008 0.000 1.902 350 A HA -0.071 4.249 4.320 0.000 0.000 0.217 350 A C 2.528 180.115 177.584 0.005 0.000 1.181 350 A CA 1.129 53.168 52.037 0.003 0.000 0.623 350 A CB -0.678 18.321 19.000 -0.002 0.000 0.818 350 A HN 0.084 nan 8.150 nan 0.000 0.443 351 V N 0.173 120.095 119.914 0.012 0.000 2.307 351 V HA -0.240 3.880 4.120 0.000 0.000 0.245 351 V C 2.565 178.672 176.094 0.021 0.000 1.045 351 V CA 1.897 64.209 62.300 0.019 0.000 1.024 351 V CB -0.759 31.078 31.823 0.024 0.000 0.651 351 V HN 0.573 nan 8.190 nan 0.000 0.449 352 L N -0.167 121.072 121.223 0.026 0.000 2.079 352 L HA -0.218 4.122 4.340 0.000 0.000 0.210 352 L C 2.386 179.274 176.870 0.030 0.000 1.081 352 L CA 1.558 56.419 54.840 0.035 0.000 0.752 352 L CB -0.822 41.267 42.059 0.050 0.000 0.896 352 L HN 0.366 nan 8.230 nan 0.000 0.433 353 D N 0.045 120.456 120.400 0.020 0.000 2.123 353 D HA -0.126 4.514 4.640 0.000 0.000 0.196 353 D C 1.660 177.961 176.300 0.002 0.000 0.992 353 D CA 1.737 55.742 54.000 0.009 0.000 0.833 353 D CB -0.031 40.768 40.800 -0.002 0.000 0.954 353 D HN 0.470 nan 8.370 nan 0.000 0.455 354 G N -0.852 107.950 108.800 0.003 0.000 2.200 354 G HA2 -0.003 3.957 3.960 0.000 0.000 0.145 354 G HA3 -0.003 3.957 3.960 0.000 0.000 0.145 354 G C 0.255 175.152 174.900 -0.005 0.000 1.021 354 G CA 0.109 45.210 45.100 0.003 0.000 0.720 354 G HN 0.535 nan 8.290 nan 0.000 0.494 355 A N 0.493 123.307 122.820 -0.010 0.000 2.520 355 A HA 0.503 4.824 4.320 0.000 0.000 0.245 355 A C 1.249 178.827 177.584 -0.010 0.000 1.072 355 A CA 0.880 52.903 52.037 -0.023 0.000 0.761 355 A CB 0.262 19.245 19.000 -0.029 0.000 1.004 355 A HN 0.265 nan 8.150 nan 0.000 0.499 356 D N 0.941 121.325 120.400 -0.028 0.000 2.097 356 D HA -0.062 4.578 4.640 0.000 0.000 0.197 356 D C 0.241 176.544 176.300 0.005 0.000 0.984 356 D CA 1.421 55.413 54.000 -0.014 0.000 0.826 356 D CB 0.084 40.838 40.800 -0.077 0.000 0.973 356 D HN 0.577 nan 8.370 nan 0.000 0.460 357 C N 1.005 120.292 119.300 -0.021 0.000 2.614 357 C HA 0.600 5.060 4.460 0.000 0.000 0.320 357 C C 0.401 175.381 174.990 -0.016 0.000 1.200 357 C CA -1.094 57.923 59.018 -0.001 0.000 1.700 357 C CB 1.703 29.441 27.740 -0.003 0.000 2.275 357 C HN 0.186 nan 8.230 nan 0.000 0.492 358 I N 0.106 120.679 120.570 0.005 0.000 2.982 358 I HA 0.785 4.955 4.170 0.000 0.000 0.312 358 I C -0.706 175.415 176.117 0.005 0.000 1.041 358 I CA -0.833 60.466 61.300 -0.001 0.000 1.053 358 I CB 1.622 39.630 38.000 0.013 0.000 1.248 358 I HN 0.664 nan 8.210 nan 0.000 0.471 359 M N 3.151 122.752 119.600 0.002 0.000 2.572 359 M HA 0.615 5.095 4.480 0.000 0.000 0.299 359 M C -1.942 174.376 176.300 0.030 0.000 1.205 359 M CA -0.637 54.673 55.300 0.017 0.000 0.876 359 M CB 2.845 35.442 32.600 -0.006 0.000 1.728 359 M HN 0.583 nan 8.290 nan 0.000 0.458 360 L N 1.450 122.701 121.223 0.047 0.000 2.362 360 L HA 0.622 4.962 4.340 0.000 0.000 0.271 360 L C -0.242 176.667 176.870 0.065 0.000 1.002 360 L CA -0.278 54.593 54.840 0.052 0.000 0.818 360 L CB 2.213 44.305 42.059 0.055 0.000 1.298 360 L HN 0.779 nan 8.230 nan 0.000 0.420 361 S N 0.508 116.245 115.700 0.063 0.000 3.252 361 S HA 0.180 4.650 4.470 0.000 0.000 0.175 361 S C 1.544 176.187 174.600 0.071 0.000 0.799 361 S CA 0.356 58.601 58.200 0.075 0.000 0.985 361 S CB -0.276 62.967 63.200 0.071 0.000 1.036 361 S HN 0.871 nan 8.310 nan 0.000 0.821 362 G N 1.393 110.231 108.800 0.064 0.000 2.475 362 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 362 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 362 G C 1.015 175.950 174.900 0.057 0.000 1.125 362 G CA 1.388 46.522 45.100 0.058 0.000 0.755 362 G HN 0.533 nan 8.290 nan 0.000 0.565 363 E N 0.067 120.304 120.200 0.061 0.000 2.085 363 E HA -0.109 4.241 4.350 0.000 0.000 0.194 363 E C 2.815 179.456 176.600 0.068 0.000 0.994 363 E CA 1.932 58.373 56.400 0.069 0.000 0.801 363 E CB -0.317 29.422 29.700 0.066 0.000 0.743 363 E HN 0.620 nan 8.360 nan 0.000 0.453 364 T N -2.628 111.964 114.554 0.063 0.000 3.034 364 T HA 0.345 4.695 4.350 0.000 0.000 0.248 364 T C 2.002 176.736 174.700 0.056 0.000 1.040 364 T CA 0.306 62.442 62.100 0.059 0.000 1.107 364 T CB 0.040 68.943 68.868 0.059 0.000 0.932 364 T HN 0.142 nan 8.240 nan 0.000 0.474 365 A N 3.194 126.052 122.820 0.064 0.000 1.898 365 A HA 0.058 4.379 4.320 0.000 0.000 0.216 365 A C 2.193 179.807 177.584 0.050 0.000 1.181 365 A CA 1.628 53.705 52.037 0.068 0.000 0.620 365 A CB -0.305 18.745 19.000 0.083 0.000 0.819 365 A HN 0.754 nan 8.150 nan 0.000 0.442 366 K N -2.212 118.210 120.400 0.037 0.000 2.562 366 K HA 0.297 4.617 4.320 0.000 0.000 0.218 366 K C 0.924 177.529 176.600 0.008 0.000 1.374 366 K CA 0.280 56.578 56.287 0.018 0.000 0.996 366 K CB -0.183 32.322 32.500 0.009 0.000 1.127 366 K HN 0.245 nan 8.250 nan 0.000 0.603 367 G N 1.256 110.069 108.800 0.023 0.000 2.699 367 G HA2 -0.004 3.957 3.960 0.000 0.000 0.246 367 G HA3 -0.004 3.957 3.960 0.000 0.000 0.246 367 G C -0.196 174.685 174.900 -0.032 0.000 1.219 367 G CA -0.176 44.938 45.100 0.024 0.000 0.866 367 G HN 0.145 nan 8.290 nan 0.000 0.572 368 D N -0.952 119.397 120.400 -0.086 0.000 2.355 368 D HA 0.020 4.660 4.640 0.000 0.000 0.218 368 D C -0.082 175.849 176.300 -0.615 0.000 1.004 368 D CA 0.961 54.751 54.000 -0.350 0.000 0.880 368 D CB 0.254 40.775 40.800 -0.464 0.000 0.911 368 D HN 0.408 nan 8.370 nan 0.000 0.528 369 Y N -0.388 119.921 120.300 0.016 0.000 2.517 369 Y HA 0.210 4.760 4.550 0.000 0.000 0.330 369 Y C -1.657 174.255 175.900 0.020 0.000 0.917 369 Y CA -1.633 56.477 58.100 0.017 0.000 1.131 369 Y CB 1.152 39.621 38.460 0.016 0.000 1.175 369 Y HN -0.089 nan 8.280 nan 0.000 0.620 370 P HA -0.147 nan 4.420 nan 0.000 0.217 370 P C 1.483 178.830 177.300 0.077 0.000 1.150 370 P CA 1.349 64.496 63.100 0.077 0.000 0.832 370 P CB 0.655 32.382 31.700 0.044 0.000 0.787 371 L N -0.404 120.865 121.223 0.077 0.000 1.994 371 L HA -0.181 4.159 4.340 0.000 0.000 0.208 371 L C 2.668 179.583 176.870 0.076 0.000 1.071 371 L CA 1.739 56.619 54.840 0.066 0.000 0.745 371 L CB -1.184 40.911 42.059 0.060 0.000 0.892 371 L HN -0.075 nan 8.230 nan 0.000 0.431 372 E N 0.362 120.629 120.200 0.111 0.000 2.070 372 E HA -0.236 4.114 4.350 0.000 0.000 0.197 372 E C 2.237 178.878 176.600 0.067 0.000 1.004 372 E CA 1.568 58.020 56.400 0.087 0.000 0.805 372 E CB -0.384 29.370 29.700 0.091 0.000 0.744 372 E HN 0.462 nan 8.360 nan 0.000 0.451 373 A N 0.403 123.273 122.820 0.082 0.000 1.883 373 A HA -0.211 4.109 4.320 0.000 0.000 0.217 373 A C 2.513 180.134 177.584 0.061 0.000 1.186 373 A CA 1.797 53.874 52.037 0.066 0.000 0.624 373 A CB -0.938 18.107 19.000 0.075 0.000 0.822 373 A HN 0.152 nan 8.150 nan 0.000 0.444 374 V N -0.005 119.945 119.914 0.060 0.000 2.255 374 V HA -0.317 3.804 4.120 0.000 0.000 0.247 374 V C 2.602 178.737 176.094 0.068 0.000 1.051 374 V CA 2.412 64.744 62.300 0.053 0.000 1.018 374 V CB -0.896 30.946 31.823 0.032 0.000 0.641 374 V HN 0.546 nan 8.190 nan 0.000 0.445 375 R N -0.836 119.698 120.500 0.058 0.000 2.159 375 R HA -0.191 4.149 4.340 0.000 0.000 0.237 375 R C 2.164 178.531 176.300 0.113 0.000 1.131 375 R CA 1.802 57.948 56.100 0.076 0.000 0.982 375 R CB -0.374 29.958 30.300 0.053 0.000 0.868 375 R HN 0.442 nan 8.270 nan 0.000 0.453 376 M N 0.491 120.139 119.600 0.080 0.000 2.287 376 M HA -0.067 4.413 4.480 0.000 0.000 0.266 376 M C 1.781 178.121 176.300 0.067 0.000 1.079 376 M CA 1.652 56.989 55.300 0.061 0.000 1.146 376 M CB 0.109 32.730 32.600 0.035 0.000 1.374 376 M HN -0.027 nan 8.290 nan 0.000 0.435 377 Q N -1.374 118.473 119.800 0.079 0.000 2.119 377 Q HA -0.224 4.116 4.340 0.000 0.000 0.201 377 Q C 2.044 178.104 176.000 0.099 0.000 0.972 377 Q CA 1.760 57.608 55.803 0.075 0.000 0.847 377 Q CB -0.326 28.454 28.738 0.070 0.000 0.903 377 Q HN 0.725 nan 8.270 nan 0.000 0.433 378 H N 0.367 119.457 119.070 0.033 0.000 2.353 378 H HA -0.081 4.475 4.556 0.000 0.000 0.300 378 H C 1.758 177.109 175.328 0.039 0.000 1.090 378 H CA 1.480 57.553 56.048 0.041 0.000 1.327 378 H CB -0.067 29.721 29.762 0.042 0.000 1.383 378 H HN 0.131 nan 8.280 nan 0.000 0.508 379 L N -0.359 120.875 121.223 0.017 0.000 2.027 379 L HA -0.117 4.223 4.340 0.000 0.000 0.206 379 L C 2.415 179.252 176.870 -0.054 0.000 1.074 379 L CA 1.277 56.091 54.840 -0.043 0.000 0.745 379 L CB -0.298 41.779 42.059 0.031 0.000 0.898 379 L HN 0.350 nan 8.230 nan 0.000 0.433 380 I N -0.254 120.306 120.570 -0.017 0.000 2.252 380 I HA -0.259 3.911 4.170 0.000 0.000 0.245 380 I C 2.830 178.935 176.117 -0.020 0.000 1.102 380 I CA 1.042 62.334 61.300 -0.012 0.000 1.385 380 I CB -0.560 37.442 38.000 0.004 0.000 1.064 380 I HN 0.178 nan 8.210 nan 0.000 0.414 381 A N 1.360 124.165 122.820 -0.025 0.000 1.873 381 A HA -0.250 4.070 4.320 0.000 0.000 0.218 381 A C 2.433 179.997 177.584 -0.034 0.000 1.193 381 A CA 1.837 53.863 52.037 -0.018 0.000 0.629 381 A CB -0.722 18.274 19.000 -0.006 0.000 0.826 381 A HN 0.331 nan 8.150 nan 0.000 0.447 382 R N -0.568 119.874 120.500 -0.095 0.000 2.105 382 R HA -0.138 4.202 4.340 0.000 0.000 0.239 382 R C 2.021 178.305 176.300 -0.026 0.000 1.135 382 R CA 1.419 57.471 56.100 -0.080 0.000 0.967 382 R CB -0.377 29.836 30.300 -0.145 0.000 0.861 382 R HN 0.605 nan 8.270 nan 0.000 0.442 383 E N 0.539 120.724 120.200 -0.025 0.000 2.072 383 E HA -0.091 4.259 4.350 0.000 0.000 0.190 383 E C 2.020 178.628 176.600 0.015 0.000 0.982 383 E CA 1.167 57.563 56.400 -0.006 0.000 0.803 383 E CB -0.114 29.578 29.700 -0.013 0.000 0.755 383 E HN 0.322 nan 8.360 nan 0.000 0.453 384 A N 1.411 124.240 122.820 0.016 0.000 1.968 384 A HA -0.164 4.156 4.320 0.000 0.000 0.217 384 A C 1.994 179.611 177.584 0.055 0.000 1.169 384 A CA 1.159 53.215 52.037 0.031 0.000 0.638 384 A CB -0.351 18.663 19.000 0.024 0.000 0.812 384 A HN 0.168 nan 8.150 nan 0.000 0.446 385 E N -0.052 120.185 120.200 0.061 0.000 2.058 385 E HA -0.159 4.191 4.350 0.000 0.000 0.194 385 E C 2.244 178.960 176.600 0.194 0.000 0.997 385 E CA 1.209 57.673 56.400 0.107 0.000 0.801 385 E CB -0.282 29.473 29.700 0.091 0.000 0.746 385 E HN 0.618 nan 8.360 nan 0.000 0.450 386 A N 0.949 123.858 122.820 0.149 0.000 2.015 386 A HA 0.019 4.339 4.320 0.000 0.000 0.219 386 A C 2.230 179.929 177.584 0.192 0.000 1.163 386 A CA 1.354 53.497 52.037 0.177 0.000 0.646 386 A CB -0.297 18.754 19.000 0.085 0.000 0.806 386 A HN 0.271 nan 8.150 nan 0.000 0.448 387 A N -1.010 121.887 122.820 0.129 0.000 2.208 387 A HA 0.378 4.698 4.320 0.000 0.000 0.209 387 A C 1.130 178.855 177.584 0.236 0.000 1.161 387 A CA -0.045 52.060 52.037 0.114 0.000 0.782 387 A CB -0.467 18.559 19.000 0.043 0.000 0.816 387 A HN 0.541 nan 8.150 nan 0.000 0.477 388 M N -1.200 118.480 119.600 0.134 0.000 2.245 388 M HA 0.079 4.559 4.480 0.000 0.000 0.312 388 M C 0.035 176.327 176.300 -0.014 0.000 1.070 388 M CA 0.626 55.919 55.300 -0.012 0.000 1.162 388 M CB 0.143 32.536 32.600 -0.346 0.000 1.448 388 M HN 0.385 nan 8.290 nan 0.000 0.446 389 F N 2.626 122.359 119.950 -0.361 0.000 2.508 389 F HA 0.157 4.684 4.527 0.000 0.000 0.329 389 F C 1.280 176.894 175.800 -0.310 0.000 1.198 389 F CA -0.644 57.014 58.000 -0.570 0.000 1.268 389 F CB -0.123 38.408 39.000 -0.783 0.000 1.584 389 F HN 0.649 nan 8.300 nan 0.000 0.570 390 H N 1.215 120.339 119.070 0.090 0.000 2.292 390 H HA -0.274 4.283 4.556 0.000 0.000 0.292 390 H C 2.351 177.563 175.328 -0.194 0.000 1.100 390 H CA 2.002 58.041 56.048 -0.015 0.000 1.238 390 H CB -0.073 29.662 29.762 -0.045 0.000 1.355 390 H HN 0.526 nan 8.280 nan 0.000 0.484 391 R N 1.017 121.410 120.500 -0.178 0.000 2.083 391 R HA -0.133 4.208 4.340 0.000 0.000 0.237 391 R C 2.258 178.399 176.300 -0.265 0.000 1.137 391 R CA 1.382 57.300 56.100 -0.304 0.000 0.951 391 R CB 0.154 30.300 30.300 -0.257 0.000 0.851 391 R HN 0.153 nan 8.270 nan 0.000 0.434 392 K N 0.536 120.605 120.400 -0.552 0.000 2.031 392 K HA -0.138 4.182 4.320 0.000 0.000 0.205 392 K C 2.117 178.615 176.600 -0.171 0.000 1.049 392 K CA 0.802 56.767 56.287 -0.537 0.000 0.939 392 K CB -0.574 31.261 32.500 -1.109 0.000 0.717 392 K HN 0.173 nan 8.250 nan 0.000 0.438 393 L N 0.815 121.981 121.223 -0.095 0.000 2.013 393 L HA -0.191 4.149 4.340 0.000 0.000 0.212 393 L C 2.293 179.240 176.870 0.128 0.000 1.073 393 L CA 1.534 56.399 54.840 0.041 0.000 0.753 393 L CB -0.600 41.491 42.059 0.053 0.000 0.890 393 L HN 0.067 nan 8.230 nan 0.000 0.432 394 F N 0.683 120.670 119.950 0.061 0.000 2.095 394 F HA -0.245 4.282 4.527 0.000 0.000 0.298 394 F C 2.352 178.221 175.800 0.114 0.000 1.104 394 F CA 2.199 60.302 58.000 0.172 0.000 1.232 394 F CB -0.334 38.810 39.000 0.241 0.000 0.987 394 F HN 0.227 nan 8.300 nan 0.000 0.475 395 E N -0.189 120.088 120.200 0.128 0.000 2.118 395 E HA -0.240 4.110 4.350 0.000 0.000 0.195 395 E C 2.075 178.645 176.600 -0.049 0.000 0.992 395 E CA 1.742 58.152 56.400 0.017 0.000 0.804 395 E CB -0.246 29.464 29.700 0.016 0.000 0.741 395 E HN 0.613 nan 8.360 nan 0.000 0.458 396 E N 0.528 120.712 120.200 -0.026 0.000 2.076 396 E HA -0.102 4.248 4.350 0.000 0.000 0.190 396 E C 2.229 178.811 176.600 -0.030 0.000 0.979 396 E CA 0.476 56.864 56.400 -0.019 0.000 0.807 396 E CB -0.018 29.686 29.700 0.007 0.000 0.761 396 E HN 0.179 nan 8.360 nan 0.000 0.454 397 L N 1.033 122.237 121.223 -0.032 0.000 2.042 397 L HA -0.248 4.093 4.340 0.000 0.000 0.210 397 L C 2.625 179.495 176.870 -0.000 0.000 1.076 397 L CA 1.249 56.070 54.840 -0.033 0.000 0.749 397 L CB -0.605 41.433 42.059 -0.036 0.000 0.893 397 L HN 0.147 nan 8.230 nan 0.000 0.432 398 A N 0.220 122.977 122.820 -0.104 0.000 1.851 398 A HA -0.283 4.037 4.320 0.000 0.000 0.216 398 A C 2.442 179.991 177.584 -0.059 0.000 1.195 398 A CA 2.084 54.038 52.037 -0.138 0.000 0.622 398 A CB -0.734 18.054 19.000 -0.352 0.000 0.831 398 A HN 0.397 nan 8.150 nan 0.000 0.444 399 R N -0.259 120.208 120.500 -0.055 0.000 2.112 399 R HA -0.203 4.137 4.340 0.000 0.000 0.242 399 R C 2.246 178.537 176.300 -0.016 0.000 1.137 399 R CA 2.001 58.084 56.100 -0.029 0.000 0.944 399 R CB -0.569 29.718 30.300 -0.023 0.000 0.857 399 R HN 0.432 nan 8.270 nan 0.000 0.435 400 A N -0.275 122.537 122.820 -0.014 0.000 1.978 400 A HA -0.094 4.227 4.320 0.000 0.000 0.220 400 A C 2.077 179.661 177.584 0.001 0.000 1.170 400 A CA 1.899 53.931 52.037 -0.009 0.000 0.636 400 A CB -0.283 18.708 19.000 -0.015 0.000 0.810 400 A HN 0.446 nan 8.150 nan 0.000 0.448 401 S N -0.171 115.539 115.700 0.017 0.000 2.575 401 S HA 0.009 4.480 4.470 0.000 0.000 0.215 401 S C 1.917 176.534 174.600 0.028 0.000 0.966 401 S CA 0.650 58.873 58.200 0.040 0.000 0.911 401 S CB -0.160 63.110 63.200 0.117 0.000 0.780 401 S HN 0.853 nan 8.310 nan 0.000 0.514 402 S N 2.341 118.045 115.700 0.008 0.000 2.440 402 S HA -0.188 4.282 4.470 0.000 0.000 0.238 402 S C 1.845 176.443 174.600 -0.004 0.000 1.010 402 S CA 0.794 58.991 58.200 -0.004 0.000 0.972 402 S CB -0.387 62.806 63.200 -0.012 0.000 0.774 402 S HN 0.667 nan 8.310 nan 0.000 0.501 403 Q N 1.651 121.450 119.800 -0.001 0.000 2.472 403 Q HA 0.191 4.531 4.340 0.000 0.000 0.208 403 Q C 0.718 176.716 176.000 -0.002 0.000 0.958 403 Q CA 0.576 56.377 55.803 -0.003 0.000 0.932 403 Q CB -0.568 28.169 28.738 -0.003 0.000 1.007 403 Q HN 0.523 nan 8.270 nan 0.000 0.508 404 S N 1.012 116.714 115.700 0.002 0.000 2.541 404 S HA 0.360 4.830 4.470 0.000 0.000 0.283 404 S C 0.474 175.070 174.600 -0.006 0.000 1.196 404 S CA -0.044 58.156 58.200 0.001 0.000 1.062 404 S CB 1.396 64.603 63.200 0.012 0.000 1.009 404 S HN 0.351 nan 8.310 nan 0.000 0.502 405 T N 0.398 114.942 114.554 -0.016 0.000 3.132 405 T HA 0.214 4.564 4.350 0.000 0.000 0.274 405 T C 0.112 174.786 174.700 -0.044 0.000 1.011 405 T CA -0.325 61.760 62.100 -0.026 0.000 0.899 405 T CB -0.486 68.368 68.868 -0.024 0.000 1.089 405 T HN 0.662 nan 8.240 nan 0.000 0.543 406 D N 1.342 121.713 120.400 -0.048 0.000 2.629 406 D HA -0.035 4.605 4.640 0.000 0.000 0.228 406 D C 1.192 177.412 176.300 -0.134 0.000 1.127 406 D CA 0.177 54.123 54.000 -0.090 0.000 0.855 406 D CB 0.464 41.223 40.800 -0.069 0.000 1.180 406 D HN 0.239 nan 8.370 nan 0.000 0.484 407 L N 3.032 124.109 121.223 -0.244 0.000 2.156 407 L HA -0.098 4.243 4.340 0.000 0.000 0.208 407 L C 2.195 178.873 176.870 -0.320 0.000 1.095 407 L CA 0.507 55.179 54.840 -0.281 0.000 0.770 407 L CB -0.427 41.424 42.059 -0.346 0.000 0.914 407 L HN 0.582 nan 8.230 nan 0.000 0.439 408 M N 0.289 119.605 119.600 -0.473 0.000 2.156 408 M HA -0.140 4.340 4.480 0.000 0.000 0.264 408 M C 2.072 178.365 176.300 -0.012 0.000 1.067 408 M CA 1.706 56.884 55.300 -0.204 0.000 1.131 408 M CB -0.319 32.167 32.600 -0.190 0.000 1.368 408 M HN 0.100 nan 8.290 nan 0.000 0.416 409 E N 0.062 120.255 120.200 -0.011 0.000 2.086 409 E HA -0.266 4.084 4.350 0.000 0.000 0.200 409 E C 1.994 178.566 176.600 -0.046 0.000 1.012 409 E CA 1.583 58.018 56.400 0.059 0.000 0.812 409 E CB -0.515 29.236 29.700 0.086 0.000 0.743 409 E HN 0.664 nan 8.360 nan 0.000 0.453 410 A N 1.458 124.248 122.820 -0.050 0.000 1.865 410 A HA -0.235 4.085 4.320 0.000 0.000 0.217 410 A C 2.190 179.772 177.584 -0.003 0.000 1.191 410 A CA 1.720 53.731 52.037 -0.042 0.000 0.623 410 A CB -0.430 18.557 19.000 -0.022 0.000 0.826 410 A HN 0.128 nan 8.150 nan 0.000 0.444 411 M N -0.347 119.288 119.600 0.058 0.000 2.082 411 M HA -0.186 4.294 4.480 0.000 0.000 0.258 411 M C 2.514 178.850 176.300 0.059 0.000 1.069 411 M CA 1.775 57.133 55.300 0.097 0.000 1.102 411 M CB -1.722 31.002 32.600 0.207 0.000 1.336 411 M HN 0.506 nan 8.290 nan 0.000 0.404 412 A N -0.295 122.561 122.820 0.061 0.000 1.902 412 A HA -0.164 4.156 4.320 0.000 0.000 0.217 412 A C 2.260 179.850 177.584 0.009 0.000 1.181 412 A CA 1.776 53.858 52.037 0.075 0.000 0.623 412 A CB -0.582 18.525 19.000 0.178 0.000 0.818 412 A HN 0.509 nan 8.150 nan 0.000 0.443 413 M N -0.734 118.795 119.600 -0.119 0.000 2.175 413 M HA -0.055 4.425 4.480 0.000 0.000 0.264 413 M C 2.298 178.628 176.300 0.051 0.000 1.063 413 M CA 1.265 56.518 55.300 -0.079 0.000 1.119 413 M CB -0.475 31.963 32.600 -0.270 0.000 1.377 413 M HN 0.513 nan 8.290 nan 0.000 0.415 414 G N -0.409 108.392 108.800 0.001 0.000 2.421 414 G HA2 -0.175 3.785 3.960 0.000 0.000 0.216 414 G HA3 -0.175 3.785 3.960 0.000 0.000 0.216 414 G C 1.582 176.452 174.900 -0.051 0.000 1.171 414 G CA 1.084 46.178 45.100 -0.011 0.000 0.775 414 G HN 0.420 nan 8.290 nan 0.000 0.543 415 S N 0.147 115.822 115.700 -0.042 0.000 2.353 415 S HA -0.136 4.334 4.470 0.000 0.000 0.222 415 S C 2.534 177.040 174.600 -0.157 0.000 1.035 415 S CA 1.332 59.491 58.200 -0.068 0.000 1.025 415 S CB -0.435 62.749 63.200 -0.027 0.000 0.902 415 S HN 0.182 nan 8.310 nan 0.000 0.440 416 V N 1.809 121.615 119.914 -0.181 0.000 2.255 416 V HA -0.196 3.924 4.120 0.000 0.000 0.247 416 V C 2.551 178.201 176.094 -0.740 0.000 1.051 416 V CA 2.142 64.185 62.300 -0.428 0.000 1.018 416 V CB -0.807 30.878 31.823 -0.231 0.000 0.641 416 V HN 0.386 nan 8.190 nan 0.000 0.445 417 E N 0.743 120.626 120.200 -0.528 0.000 2.086 417 E HA -0.257 4.093 4.350 0.000 0.000 0.200 417 E C 2.125 178.602 176.600 -0.205 0.000 1.012 417 E CA 1.956 58.138 56.400 -0.364 0.000 0.812 417 E CB -0.581 29.011 29.700 -0.180 0.000 0.743 417 E HN 0.540 nan 8.360 nan 0.000 0.453 418 A N 0.021 122.736 122.820 -0.174 0.000 1.933 418 A HA -0.189 4.131 4.320 0.000 0.000 0.218 418 A C 2.375 179.882 177.584 -0.128 0.000 1.175 418 A CA 2.288 54.258 52.037 -0.113 0.000 0.628 418 A CB -0.962 17.986 19.000 -0.085 0.000 0.814 418 A HN 0.443 nan 8.150 nan 0.000 0.444 419 S N -1.172 114.398 115.700 -0.217 0.000 2.368 419 S HA -0.193 4.277 4.470 0.000 0.000 0.224 419 S C 1.903 176.424 174.600 -0.131 0.000 1.029 419 S CA 1.436 59.515 58.200 -0.202 0.000 0.988 419 S CB -0.825 62.213 63.200 -0.270 0.000 0.838 419 S HN 0.494 nan 8.310 nan 0.000 0.462 420 Y N 2.443 122.663 120.300 -0.133 0.000 2.070 420 Y HA -0.010 4.540 4.550 0.000 0.000 0.280 420 Y C 2.760 178.602 175.900 -0.096 0.000 1.148 420 Y CA 1.325 59.346 58.100 -0.133 0.000 1.125 420 Y CB -1.169 37.181 38.460 -0.184 0.000 0.975 420 Y HN 0.265 nan 8.280 nan 0.000 0.492 421 K N 0.797 121.246 120.400 0.081 0.000 2.032 421 K HA -0.162 4.159 4.320 0.000 0.000 0.209 421 K C 1.950 178.555 176.600 0.009 0.000 1.048 421 K CA 1.955 58.259 56.287 0.028 0.000 0.927 421 K CB -0.875 31.627 32.500 0.003 0.000 0.712 421 K HN 0.518 nan 8.250 nan 0.000 0.441 422 C N 0.068 119.363 119.300 -0.008 0.000 2.673 422 C HA 0.456 4.916 4.460 0.000 0.000 0.274 422 C C 0.592 175.575 174.990 -0.012 0.000 1.276 422 C CA -0.802 58.207 59.018 -0.016 0.000 1.701 422 C CB -1.603 26.120 27.740 -0.029 0.000 1.836 422 C HN 0.468 nan 8.230 nan 0.000 0.596 423 L N 0.592 121.816 121.223 0.001 0.000 3.854 423 L HA -0.241 4.099 4.340 0.000 0.000 0.460 423 L C 1.088 177.952 176.870 -0.010 0.000 1.228 423 L CA 0.370 55.213 54.840 0.006 0.000 0.760 423 L CB -2.150 39.918 42.059 0.016 0.000 1.597 423 L HN 0.700 nan 8.230 nan 0.000 0.852 424 A N 0.245 123.046 122.820 -0.033 0.000 2.483 424 A HA 0.528 4.849 4.320 0.000 0.000 0.238 424 A C 1.424 178.993 177.584 -0.025 0.000 1.070 424 A CA 0.556 52.565 52.037 -0.047 0.000 0.770 424 A CB 0.747 19.703 19.000 -0.073 0.000 1.008 424 A HN 0.684 nan 8.150 nan 0.000 0.497 425 A N 1.425 124.238 122.820 -0.012 0.000 2.066 425 A HA 0.473 4.793 4.320 0.000 0.000 0.218 425 A C 1.108 178.758 177.584 0.110 0.000 1.157 425 A CA 1.724 53.810 52.037 0.082 0.000 0.670 425 A CB -0.388 18.725 19.000 0.189 0.000 0.804 425 A HN 2.363 nan 8.150 nan 0.000 0.453 426 A N -1.940 120.897 122.820 0.028 0.000 2.601 426 A HA 0.611 4.931 4.320 0.000 0.000 0.291 426 A C -1.789 175.787 177.584 -0.013 0.000 1.075 426 A CA -0.595 51.472 52.037 0.049 0.000 0.671 426 A CB 0.377 19.532 19.000 0.258 0.000 1.277 426 A HN 0.258 nan 8.150 nan 0.000 0.417 427 L N 1.145 122.371 121.223 0.005 0.000 2.313 427 L HA 0.594 4.934 4.340 0.000 0.000 0.283 427 L C -0.504 176.389 176.870 0.038 0.000 1.013 427 L CA 0.064 54.904 54.840 -0.001 0.000 0.816 427 L CB 1.485 43.539 42.059 -0.008 0.000 1.236 427 L HN 0.580 nan 8.230 nan 0.000 0.419 428 I N 3.957 124.542 120.570 0.025 0.000 2.321 428 I HA 0.449 4.619 4.170 0.000 0.000 0.291 428 I C -0.743 175.395 176.117 0.035 0.000 0.998 428 I CA -0.691 60.639 61.300 0.049 0.000 1.227 428 I CB 1.524 39.547 38.000 0.037 0.000 1.368 428 I HN 0.206 nan 8.210 nan 0.000 0.466 429 V N 7.337 127.278 119.914 0.045 0.000 2.487 429 V HA 0.387 4.507 4.120 0.000 0.000 0.298 429 V C -0.378 175.731 176.094 0.024 0.000 1.028 429 V CA -0.695 61.624 62.300 0.032 0.000 0.860 429 V CB 1.929 33.769 31.823 0.028 0.000 0.991 429 V HN 0.358 nan 8.190 nan 0.000 0.427 430 L N 3.889 125.124 121.223 0.020 0.000 2.275 430 L HA 0.805 5.145 4.340 0.000 0.000 0.288 430 L C 0.217 177.105 176.870 0.030 0.000 1.046 430 L CA 0.593 55.444 54.840 0.018 0.000 0.805 430 L CB 1.522 43.582 42.059 0.002 0.000 1.193 430 L HN 0.840 nan 8.230 nan 0.000 0.426 431 T N 1.501 116.067 114.554 0.021 0.000 3.097 431 T HA 0.387 4.737 4.350 0.000 0.000 0.332 431 T C 0.159 174.866 174.700 0.012 0.000 1.269 431 T CA -0.382 61.721 62.100 0.006 0.000 1.076 431 T CB 1.100 69.934 68.868 -0.057 0.000 1.209 431 T HN 0.616 nan 8.240 nan 0.000 0.474 432 E N 1.399 121.613 120.200 0.024 0.000 2.256 432 E HA 0.072 4.422 4.350 0.000 0.000 0.198 432 E C 2.132 178.745 176.600 0.021 0.000 0.908 432 E CA 1.064 57.484 56.400 0.035 0.000 0.915 432 E CB -0.086 29.649 29.700 0.058 0.000 0.890 432 E HN 0.664 nan 8.360 nan 0.000 0.484 433 S N -0.529 115.174 115.700 0.005 0.000 2.470 433 S HA 0.140 4.611 4.470 0.000 0.000 0.225 433 S C 1.720 176.286 174.600 -0.057 0.000 1.006 433 S CA 1.058 59.260 58.200 0.003 0.000 0.934 433 S CB 0.257 63.465 63.200 0.013 0.000 0.778 433 S HN 0.306 nan 8.310 nan 0.000 0.517 434 G N 1.707 110.405 108.800 -0.169 0.000 2.217 434 G HA2 -0.315 3.646 3.960 0.000 0.000 0.246 434 G HA3 -0.315 3.646 3.960 0.000 0.000 0.246 434 G C 1.036 175.349 174.900 -0.978 0.000 0.990 434 G CA 0.333 45.144 45.100 -0.481 0.000 0.627 434 G HN 0.503 nan 8.290 nan 0.000 0.522 435 R N 0.887 121.101 120.500 -0.477 0.000 2.082 435 R HA -0.048 4.292 4.340 0.000 0.000 0.234 435 R C 2.832 178.993 176.300 -0.232 0.000 1.136 435 R CA 1.994 57.915 56.100 -0.299 0.000 0.935 435 R CB -0.689 29.581 30.300 -0.051 0.000 0.842 435 R HN 0.398 nan 8.270 nan 0.000 0.430 436 S N 0.768 116.403 115.700 -0.108 0.000 2.392 436 S HA -0.235 4.235 4.470 0.000 0.000 0.232 436 S C 2.065 176.635 174.600 -0.049 0.000 1.041 436 S CA 1.445 59.640 58.200 -0.008 0.000 1.026 436 S CB -0.302 62.933 63.200 0.058 0.000 0.845 436 S HN 0.527 nan 8.310 nan 0.000 0.465 437 A N 1.255 123.976 122.820 -0.166 0.000 1.898 437 A HA -0.124 4.196 4.320 0.000 0.000 0.216 437 A C 1.724 179.253 177.584 -0.091 0.000 1.181 437 A CA 1.475 53.437 52.037 -0.125 0.000 0.620 437 A CB -0.893 18.012 19.000 -0.159 0.000 0.819 437 A HN 0.699 nan 8.150 nan 0.000 0.442 438 H N -0.766 118.164 119.070 -0.233 0.000 2.353 438 H HA -0.106 4.450 4.556 0.000 0.000 0.300 438 H C 2.258 177.532 175.328 -0.090 0.000 1.090 438 H CA 1.075 56.880 56.048 -0.404 0.000 1.327 438 H CB 0.059 29.436 29.762 -0.642 0.000 1.383 438 H HN 0.433 nan 8.280 nan 0.000 0.508 439 Q N 0.604 120.462 119.800 0.096 0.000 2.124 439 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 439 Q C 2.641 178.782 176.000 0.235 0.000 0.977 439 Q CA 0.982 56.879 55.803 0.156 0.000 0.850 439 Q CB -0.194 28.625 28.738 0.136 0.000 0.901 439 Q HN 0.378 nan 8.270 nan 0.000 0.429 440 V N 1.101 121.117 119.914 0.171 0.000 2.307 440 V HA -0.212 3.909 4.120 0.000 0.000 0.245 440 V C 2.437 178.652 176.094 0.201 0.000 1.045 440 V CA 1.653 64.066 62.300 0.187 0.000 1.024 440 V CB -1.108 30.780 31.823 0.108 0.000 0.651 440 V HN 0.304 nan 8.190 nan 0.000 0.449 441 A N 1.518 124.435 122.820 0.163 0.000 1.908 441 A HA -0.268 4.052 4.320 0.000 0.000 0.218 441 A C 2.362 180.045 177.584 0.166 0.000 1.181 441 A CA 2.183 54.327 52.037 0.179 0.000 0.627 441 A CB -0.626 18.510 19.000 0.226 0.000 0.818 441 A HN 0.690 nan 8.150 nan 0.000 0.445 442 R N -2.271 118.296 120.500 0.113 0.000 2.193 442 R HA -0.124 4.216 4.340 0.000 0.000 0.229 442 R C 1.041 177.228 176.300 -0.189 0.000 1.110 442 R CA 1.720 57.788 56.100 -0.054 0.000 0.988 442 R CB -0.512 29.690 30.300 -0.163 0.000 0.871 442 R HN 0.502 nan 8.270 nan 0.000 0.458 443 Y N 0.635 121.033 120.300 0.162 0.000 2.457 443 Y HA 0.297 4.848 4.550 0.000 0.000 0.263 443 Y C 0.093 176.187 175.900 0.324 0.000 1.164 443 Y CA -0.309 57.927 58.100 0.226 0.000 1.274 443 Y CB 0.548 39.166 38.460 0.262 0.000 1.097 443 Y HN -0.053 nan 8.280 nan 0.000 0.523 444 R N -0.579 120.118 120.500 0.328 0.000 3.184 444 R HA -0.126 4.214 4.340 0.000 0.000 0.257 444 R C -2.967 173.574 176.300 0.402 0.000 0.999 444 R CA 0.197 56.492 56.100 0.325 0.000 0.670 444 R CB -2.348 28.135 30.300 0.305 0.000 1.197 444 R HN 0.275 nan 8.270 nan 0.000 0.419 445 P HA -0.025 nan 4.420 nan 0.000 0.271 445 P C 0.759 178.158 177.300 0.164 0.000 1.233 445 P CA -0.067 63.059 63.100 0.043 0.000 0.789 445 P CB 0.352 32.001 31.700 -0.085 0.000 0.951 446 R N 0.879 121.388 120.500 0.015 0.000 2.127 446 R HA 0.242 4.583 4.340 0.000 0.000 0.217 446 R C 0.913 177.190 176.300 -0.038 0.000 1.074 446 R CA 0.182 56.224 56.100 -0.095 0.000 0.991 446 R CB -0.663 29.356 30.300 -0.469 0.000 0.895 446 R HN 0.403 nan 8.270 nan 0.000 0.450 447 A N 3.655 126.439 122.820 -0.059 0.000 2.388 447 A HA 0.338 4.658 4.320 0.000 0.000 0.257 447 A C -2.122 175.417 177.584 -0.075 0.000 1.095 447 A CA -1.813 50.182 52.037 -0.070 0.000 0.791 447 A CB 0.001 18.964 19.000 -0.061 0.000 1.029 447 A HN 0.195 nan 8.150 nan 0.000 0.489 448 P HA 0.112 nan 4.420 nan 0.000 0.267 448 P C -0.789 176.479 177.300 -0.053 0.000 1.200 448 P CA 0.470 63.454 63.100 -0.194 0.000 0.772 448 P CB 0.414 31.750 31.700 -0.606 0.000 0.855 449 I N 3.398 123.987 120.570 0.031 0.000 2.330 449 I HA 0.292 4.463 4.170 0.000 0.000 0.286 449 I C 0.531 176.740 176.117 0.154 0.000 1.025 449 I CA -0.651 60.699 61.300 0.082 0.000 1.197 449 I CB 0.462 38.515 38.000 0.089 0.000 1.358 449 I HN 0.115 nan 8.210 nan 0.000 0.467 450 I N 6.145 126.821 120.570 0.177 0.000 2.301 450 I HA 0.361 4.531 4.170 0.000 0.000 0.292 450 I C 0.553 176.769 176.117 0.165 0.000 1.046 450 I CA -0.033 61.420 61.300 0.255 0.000 1.282 450 I CB 0.955 39.143 38.000 0.313 0.000 1.409 450 I HN 0.597 nan 8.210 nan 0.000 0.484 451 A N 7.209 130.111 122.820 0.136 0.000 2.273 451 A HA 0.627 4.947 4.320 0.000 0.000 0.320 451 A C -0.345 177.269 177.584 0.050 0.000 1.358 451 A CA -0.494 51.582 52.037 0.066 0.000 0.910 451 A CB 0.522 19.538 19.000 0.025 0.000 1.159 451 A HN 0.458 nan 8.150 nan 0.000 0.526 452 V N 2.471 122.411 119.914 0.045 0.000 2.461 452 V HA 0.648 4.768 4.120 0.000 0.000 0.275 452 V C 0.629 176.730 176.094 0.013 0.000 1.047 452 V CA 0.073 62.392 62.300 0.031 0.000 0.955 452 V CB 1.176 33.016 31.823 0.028 0.000 0.988 452 V HN 0.932 nan 8.190 nan 0.000 0.471 453 T N 4.255 118.813 114.554 0.005 0.000 2.894 453 T HA 0.420 4.770 4.350 0.000 0.000 0.309 453 T C 0.424 175.129 174.700 0.009 0.000 1.208 453 T CA -0.639 61.467 62.100 0.010 0.000 1.016 453 T CB 1.689 70.560 68.868 0.005 0.000 1.192 453 T HN 0.651 nan 8.240 nan 0.000 0.491 454 R N 1.577 122.101 120.500 0.040 0.000 2.334 454 R HA 0.218 4.558 4.340 0.000 0.000 0.216 454 R C 0.406 176.793 176.300 0.145 0.000 0.905 454 R CA -0.219 55.922 56.100 0.069 0.000 1.064 454 R CB 0.233 30.581 30.300 0.080 0.000 1.046 454 R HN 0.365 nan 8.270 nan 0.000 0.508 455 N N 0.859 119.629 118.700 0.118 0.000 2.437 455 N HA -0.014 4.726 4.740 0.000 0.000 0.243 455 N C 0.242 175.860 175.510 0.180 0.000 1.041 455 N CA 0.150 53.297 53.050 0.161 0.000 0.940 455 N CB 0.719 39.264 38.487 0.098 0.000 1.133 455 N HN 0.103 nan 8.380 nan 0.000 0.506 456 H N 1.929 121.027 119.070 0.048 0.000 2.353 456 H HA -0.118 4.438 4.556 0.000 0.000 0.300 456 H C 1.684 177.051 175.328 0.065 0.000 1.090 456 H CA 1.725 57.812 56.048 0.065 0.000 1.327 456 H CB 0.170 29.971 29.762 0.065 0.000 1.383 456 H HN 0.659 nan 8.280 nan 0.000 0.508 457 Q N 0.074 119.987 119.800 0.189 0.000 2.061 457 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 457 Q C 1.924 177.989 176.000 0.109 0.000 0.984 457 Q CA 2.239 58.116 55.803 0.124 0.000 0.846 457 Q CB -0.074 28.718 28.738 0.090 0.000 0.902 457 Q HN 0.413 nan 8.270 nan 0.000 0.421 458 T N 0.725 115.339 114.554 0.101 0.000 2.624 458 T HA -0.272 4.078 4.350 0.000 0.000 0.268 458 T C 1.759 176.499 174.700 0.067 0.000 1.041 458 T CA 1.653 63.806 62.100 0.089 0.000 1.159 458 T CB -0.622 68.282 68.868 0.059 0.000 0.863 458 T HN 0.535 nan 8.240 nan 0.000 0.434 459 A N 1.588 124.429 122.820 0.034 0.000 1.908 459 A HA -0.174 4.146 4.320 0.000 0.000 0.218 459 A C 2.378 179.930 177.584 -0.053 0.000 1.181 459 A CA 1.706 53.722 52.037 -0.035 0.000 0.627 459 A CB -0.532 18.444 19.000 -0.042 0.000 0.818 459 A HN 0.466 nan 8.150 nan 0.000 0.445 460 R N -0.884 119.649 120.500 0.056 0.000 2.092 460 R HA -0.125 4.215 4.340 0.000 0.000 0.231 460 R C 2.385 178.778 176.300 0.156 0.000 1.119 460 R CA 1.609 57.789 56.100 0.133 0.000 0.970 460 R CB -0.299 30.085 30.300 0.141 0.000 0.864 460 R HN 0.680 nan 8.270 nan 0.000 0.440 461 Q N -0.004 119.875 119.800 0.131 0.000 2.230 461 Q HA 0.001 4.341 4.340 0.000 0.000 0.202 461 Q C 2.028 178.158 176.000 0.217 0.000 0.963 461 Q CA 1.088 56.993 55.803 0.170 0.000 0.866 461 Q CB 0.051 28.892 28.738 0.171 0.000 0.931 461 Q HN 0.337 nan 8.270 nan 0.000 0.452 462 A N 0.507 123.416 122.820 0.149 0.000 2.076 462 A HA -0.210 4.110 4.320 0.000 0.000 0.220 462 A C 1.392 179.074 177.584 0.163 0.000 1.160 462 A CA 1.113 53.256 52.037 0.176 0.000 0.653 462 A CB -0.571 18.445 19.000 0.025 0.000 0.801 462 A HN 0.377 nan 8.150 nan 0.000 0.455 463 H N -0.515 118.645 119.070 0.150 0.000 2.518 463 H HA 0.003 4.559 4.556 0.000 0.000 0.289 463 H C 1.662 177.054 175.328 0.108 0.000 1.051 463 H CA 1.119 57.229 56.048 0.104 0.000 1.280 463 H CB -0.109 29.685 29.762 0.055 0.000 1.380 463 H HN 0.456 nan 8.280 nan 0.000 0.566 464 L N -0.150 121.203 121.223 0.217 0.000 2.478 464 L HA -0.067 4.273 4.340 0.000 0.000 0.223 464 L C -0.033 176.742 176.870 -0.157 0.000 1.140 464 L CA 0.417 55.261 54.840 0.006 0.000 0.842 464 L CB -0.030 41.962 42.059 -0.111 0.000 0.953 464 L HN 0.122 nan 8.230 nan 0.000 0.452 465 Y N -0.786 119.541 120.300 0.045 0.000 2.352 465 Y HA 0.393 4.943 4.550 0.000 0.000 0.339 465 Y C 0.519 176.465 175.900 0.077 0.000 0.992 465 Y CA -1.256 56.869 58.100 0.041 0.000 1.100 465 Y CB 0.961 39.452 38.460 0.052 0.000 1.192 465 Y HN -0.132 nan 8.280 nan 0.000 0.458 466 R N 1.601 122.210 120.500 0.182 0.000 2.502 466 R HA 0.298 4.638 4.340 0.000 0.000 0.292 466 R C 1.077 177.483 176.300 0.176 0.000 0.998 466 R CA 1.290 57.481 56.100 0.152 0.000 1.056 466 R CB -0.446 29.923 30.300 0.115 0.000 0.939 466 R HN 0.975 nan 8.270 nan 0.000 0.411 467 G N 3.835 112.732 108.800 0.161 0.000 2.199 467 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 467 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 467 G C 0.181 175.176 174.900 0.158 0.000 0.982 467 G CA 0.162 45.346 45.100 0.140 0.000 0.632 467 G HN 0.562 nan 8.290 nan 0.000 0.529 468 I N 0.811 121.493 120.570 0.187 0.000 2.352 468 I HA 0.432 4.602 4.170 0.000 0.000 0.290 468 I C -0.143 176.093 176.117 0.198 0.000 1.036 468 I CA -0.538 60.865 61.300 0.173 0.000 1.336 468 I CB 0.794 38.884 38.000 0.149 0.000 1.407 468 I HN 0.083 nan 8.210 nan 0.000 0.497 469 F N 10.067 130.052 119.950 0.059 0.000 2.307 469 F HA 0.442 4.970 4.527 0.000 0.000 0.369 469 F C -2.153 173.673 175.800 0.043 0.000 1.076 469 F CA -2.478 55.572 58.000 0.084 0.000 1.149 469 F CB 0.803 39.903 39.000 0.167 0.000 1.410 469 F HN 0.256 nan 8.300 nan 0.000 0.481 470 P HA 0.168 nan 4.420 nan 0.000 0.275 470 P C -1.152 176.058 177.300 -0.150 0.000 1.227 470 P CA -0.062 62.939 63.100 -0.165 0.000 0.781 470 P CB 2.115 33.645 31.700 -0.284 0.000 0.906 471 V N 3.874 123.774 119.914 -0.023 0.000 2.525 471 V HA 0.156 4.276 4.120 0.000 0.000 0.299 471 V C 0.270 176.366 176.094 0.003 0.000 1.034 471 V CA -0.896 61.416 62.300 0.019 0.000 0.863 471 V CB 2.244 34.130 31.823 0.104 0.000 0.999 471 V HN 0.259 nan 8.190 nan 0.000 0.423 472 V N 4.169 124.085 119.914 0.004 0.000 2.455 472 V HA 0.153 4.273 4.120 0.000 0.000 0.273 472 V C 0.420 176.485 176.094 -0.048 0.000 1.045 472 V CA -0.145 62.111 62.300 -0.074 0.000 0.976 472 V CB 1.170 32.893 31.823 -0.166 0.000 0.993 472 V HN 1.045 nan 8.190 nan 0.000 0.475 473 C N 6.480 125.751 119.300 -0.048 0.000 2.285 473 C HA 0.445 4.905 4.460 0.000 0.000 0.335 473 C C 1.191 176.173 174.990 -0.013 0.000 1.267 473 C CA -0.564 58.444 59.018 -0.017 0.000 1.762 473 C CB -0.081 27.657 27.740 -0.003 0.000 2.365 473 C HN 1.032 nan 8.230 nan 0.000 0.527 474 K N 2.339 122.736 120.400 -0.004 0.000 2.358 474 K HA 0.155 4.475 4.320 0.000 0.000 0.200 474 K C 0.046 176.662 176.600 0.026 0.000 1.030 474 K CA -0.031 56.270 56.287 0.023 0.000 1.097 474 K CB 0.193 32.699 32.500 0.009 0.000 0.862 474 K HN 0.783 nan 8.250 nan 0.000 0.534 475 D N 2.659 123.068 120.400 0.015 0.000 2.400 475 D HA 0.001 4.641 4.640 0.000 0.000 0.238 475 D C -2.266 174.045 176.300 0.019 0.000 1.157 475 D CA -0.851 53.155 54.000 0.011 0.000 0.889 475 D CB 0.399 41.199 40.800 0.001 0.000 1.199 475 D HN 0.017 nan 8.370 nan 0.000 0.436 476 P HA 0.010 nan 4.420 nan 0.000 0.272 476 P C -0.535 176.777 177.300 0.021 0.000 1.223 476 P CA -0.403 62.709 63.100 0.020 0.000 0.784 476 P CB 0.517 32.226 31.700 0.015 0.000 0.923 477 V N 3.926 123.860 119.914 0.034 0.000 2.485 477 V HA -0.047 4.073 4.120 0.000 0.000 0.287 477 V C 1.056 177.172 176.094 0.037 0.000 1.022 477 V CA 0.233 62.561 62.300 0.047 0.000 1.067 477 V CB -0.277 31.590 31.823 0.075 0.000 0.967 477 V HN 0.490 nan 8.190 nan 0.000 0.479 478 Q N 3.723 123.538 119.800 0.025 0.000 2.352 478 Q HA 0.115 4.455 4.340 0.000 0.000 0.260 478 Q C 1.048 177.074 176.000 0.043 0.000 0.976 478 Q CA -0.166 55.647 55.803 0.016 0.000 0.881 478 Q CB 0.822 29.551 28.738 -0.015 0.000 1.235 478 Q HN 0.709 nan 8.270 nan 0.000 0.419 479 E N 1.634 121.853 120.200 0.032 0.000 2.049 479 E HA -0.147 4.204 4.350 0.000 0.000 0.198 479 E C 0.068 176.704 176.600 0.060 0.000 1.007 479 E CA 1.634 58.057 56.400 0.039 0.000 0.809 479 E CB -0.005 29.708 29.700 0.022 0.000 0.749 479 E HN 0.682 nan 8.360 nan 0.000 0.450 480 A N 0.422 123.268 122.820 0.043 0.000 2.320 480 A HA 0.039 4.360 4.320 0.000 0.000 0.287 480 A C 0.477 178.112 177.584 0.085 0.000 1.181 480 A CA -0.421 51.650 52.037 0.056 0.000 0.831 480 A CB -0.185 18.823 19.000 0.013 0.000 1.102 480 A HN 0.555 nan 8.150 nan 0.000 0.513 481 W N 3.035 124.288 121.300 -0.077 0.000 2.338 481 W HA -0.265 4.396 4.660 0.001 0.000 0.304 481 W C 1.691 178.148 176.519 -0.104 0.000 1.212 481 W CA 1.985 59.276 57.345 -0.090 0.000 1.264 481 W CB -0.081 29.311 29.460 -0.114 0.000 1.142 481 W HN 0.784 nan 8.180 nan 0.000 0.512 482 A N 0.754 123.481 122.820 -0.155 0.000 1.902 482 A HA -0.252 4.069 4.320 0.000 0.000 0.217 482 A C 1.783 179.213 177.584 -0.257 0.000 1.181 482 A CA 1.985 53.860 52.037 -0.270 0.000 0.623 482 A CB -0.949 17.953 19.000 -0.163 0.000 0.818 482 A HN 0.498 nan 8.150 nan 0.000 0.443 483 E N -0.764 119.335 120.200 -0.168 0.000 2.106 483 E HA -0.195 4.155 4.350 0.000 0.000 0.192 483 E C 1.644 178.140 176.600 -0.173 0.000 0.984 483 E CA 1.167 57.486 56.400 -0.135 0.000 0.806 483 E CB -0.170 29.485 29.700 -0.076 0.000 0.750 483 E HN 0.700 nan 8.360 nan 0.000 0.458 484 D N -0.085 120.183 120.400 -0.220 0.000 2.178 484 D HA -0.113 4.527 4.640 0.000 0.000 0.202 484 D C 1.822 177.892 176.300 -0.383 0.000 0.974 484 D CA 0.538 54.388 54.000 -0.250 0.000 0.841 484 D CB 0.280 40.959 40.800 -0.203 0.000 0.953 484 D HN -0.072 nan 8.370 nan 0.000 0.478 485 V N 0.593 120.159 119.914 -0.579 0.000 2.270 485 V HA -0.197 3.923 4.120 0.000 0.000 0.245 485 V C 1.886 177.809 176.094 -0.284 0.000 1.043 485 V CA 1.825 63.808 62.300 -0.529 0.000 1.014 485 V CB -0.505 30.925 31.823 -0.654 0.000 0.645 485 V HN 0.216 nan 8.190 nan 0.000 0.447 486 D N -0.007 120.252 120.400 -0.234 0.000 2.133 486 D HA -0.221 4.419 4.640 0.000 0.000 0.192 486 D C 2.048 178.283 176.300 -0.109 0.000 1.001 486 D CA 1.683 55.596 54.000 -0.145 0.000 0.844 486 D CB -0.355 40.373 40.800 -0.120 0.000 0.944 486 D HN 0.414 nan 8.370 nan 0.000 0.447 487 L N 0.379 121.534 121.223 -0.114 0.000 2.046 487 L HA -0.165 4.175 4.340 0.000 0.000 0.208 487 L C 2.377 179.210 176.870 -0.061 0.000 1.077 487 L CA 1.418 56.213 54.840 -0.075 0.000 0.747 487 L CB 0.028 42.045 42.059 -0.070 0.000 0.896 487 L HN -0.098 nan 8.230 nan 0.000 0.432 488 R N -1.105 119.343 120.500 -0.087 0.000 2.119 488 R HA -0.055 4.285 4.340 0.000 0.000 0.222 488 R C 2.072 178.351 176.300 -0.035 0.000 1.088 488 R CA 1.196 57.260 56.100 -0.060 0.000 0.984 488 R CB -0.114 30.135 30.300 -0.086 0.000 0.884 488 R HN 0.312 nan 8.270 nan 0.000 0.447 489 V N 1.491 121.371 119.914 -0.056 0.000 2.346 489 V HA -0.200 3.920 4.120 0.000 0.000 0.244 489 V C 1.662 177.756 176.094 0.000 0.000 1.037 489 V CA 1.520 63.802 62.300 -0.030 0.000 1.029 489 V CB -0.474 31.315 31.823 -0.058 0.000 0.663 489 V HN 0.302 nan 8.190 nan 0.000 0.454 490 N N 0.540 119.232 118.700 -0.012 0.000 2.069 490 N HA -0.189 4.551 4.740 0.000 0.000 0.191 490 N C 1.748 177.279 175.510 0.036 0.000 1.031 490 N CA 1.529 54.585 53.050 0.009 0.000 0.852 490 N CB -0.750 37.733 38.487 -0.008 0.000 1.018 490 N HN 0.355 nan 8.380 nan 0.000 0.423 491 L N 1.145 122.383 121.223 0.026 0.000 2.034 491 L HA -0.233 4.107 4.340 0.000 0.000 0.217 491 L C 2.058 178.976 176.870 0.079 0.000 1.077 491 L CA 2.120 56.985 54.840 0.043 0.000 0.769 491 L CB -1.021 41.056 42.059 0.031 0.000 0.890 491 L HN 0.213 nan 8.230 nan 0.000 0.435 492 A N -1.512 121.367 122.820 0.098 0.000 1.969 492 A HA -0.153 4.167 4.320 0.000 0.000 0.218 492 A C 2.175 179.912 177.584 0.255 0.000 1.169 492 A CA 1.752 53.887 52.037 0.165 0.000 0.635 492 A CB -0.457 18.634 19.000 0.152 0.000 0.810 492 A HN 0.497 nan 8.150 nan 0.000 0.445 493 M N 0.321 120.051 119.600 0.218 0.000 2.086 493 M HA -0.122 4.358 4.480 0.000 0.000 0.261 493 M C 1.624 178.087 176.300 0.272 0.000 1.067 493 M CA 1.327 56.819 55.300 0.321 0.000 1.116 493 M CB -1.580 31.110 32.600 0.150 0.000 1.348 493 M HN 0.393 nan 8.290 nan 0.000 0.407 494 N N 0.235 119.008 118.700 0.123 0.000 2.171 494 N HA -0.064 4.676 4.740 0.000 0.000 0.184 494 N C 1.944 177.439 175.510 -0.026 0.000 1.021 494 N CA 0.949 54.026 53.050 0.045 0.000 0.854 494 N CB -0.440 38.066 38.487 0.032 0.000 0.994 494 N HN 0.137 nan 8.380 nan 0.000 0.426 495 V N 1.012 120.926 119.914 0.001 0.000 2.255 495 V HA -0.195 3.925 4.120 0.000 0.000 0.247 495 V C 2.421 178.341 176.094 -0.289 0.000 1.051 495 V CA 2.182 64.451 62.300 -0.052 0.000 1.018 495 V CB -1.248 30.628 31.823 0.089 0.000 0.641 495 V HN 0.356 nan 8.190 nan 0.000 0.445 496 G N -0.832 107.787 108.800 -0.303 0.000 2.432 496 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 496 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 496 G C 1.679 175.816 174.900 -1.272 0.000 1.135 496 G CA 0.775 45.319 45.100 -0.926 0.000 0.767 496 G HN 0.483 nan 8.290 nan 0.000 0.550 497 K N 0.326 120.302 120.400 -0.707 0.000 2.031 497 K HA 0.155 4.475 4.320 0.000 0.000 0.205 497 K C 2.951 179.348 176.600 -0.339 0.000 1.049 497 K CA 0.850 56.892 56.287 -0.408 0.000 0.939 497 K CB -0.152 32.289 32.500 -0.099 0.000 0.717 497 K HN 0.238 nan 8.250 nan 0.000 0.438 498 A N 1.397 124.040 122.820 -0.295 0.000 1.969 498 A HA -0.108 4.213 4.320 0.000 0.000 0.218 498 A C 1.941 179.331 177.584 -0.325 0.000 1.169 498 A CA 1.153 53.050 52.037 -0.232 0.000 0.635 498 A CB -0.178 18.729 19.000 -0.154 0.000 0.810 498 A HN 0.079 nan 8.150 nan 0.000 0.445 499 R N -1.330 118.831 120.500 -0.565 0.000 2.236 499 R HA 0.061 4.401 4.340 0.000 0.000 0.208 499 R C 1.349 177.222 176.300 -0.711 0.000 1.036 499 R CA 0.794 56.426 56.100 -0.779 0.000 1.001 499 R CB -0.707 28.707 30.300 -1.476 0.000 0.896 499 R HN 0.895 nan 8.270 nan 0.000 0.464 500 G N 0.224 108.679 108.800 -0.575 0.000 2.131 500 G HA2 -0.237 3.724 3.960 0.000 0.000 0.223 500 G HA3 -0.237 3.724 3.960 0.000 0.000 0.223 500 G C 0.505 175.333 174.900 -0.119 0.000 0.990 500 G CA 0.054 44.989 45.100 -0.274 0.000 0.671 500 G HN 0.204 nan 8.290 nan 0.000 0.521 501 F N 0.067 119.783 119.950 -0.390 0.000 2.163 501 F HA 0.366 4.894 4.527 0.000 0.000 0.297 501 F C 1.485 177.191 175.800 -0.156 0.000 1.094 501 F CA 0.744 58.547 58.000 -0.329 0.000 1.290 501 F CB -0.675 38.054 39.000 -0.450 0.000 1.017 501 F HN 0.386 nan 8.300 nan 0.000 0.483 502 F N -1.189 118.835 119.950 0.123 0.000 2.715 502 F HA 0.621 5.148 4.527 0.000 0.000 0.318 502 F C -0.635 175.178 175.800 0.022 0.000 1.141 502 F CA -2.195 55.843 58.000 0.063 0.000 0.950 502 F CB 1.137 40.173 39.000 0.060 0.000 1.374 502 F HN -0.220 nan 8.300 nan 0.000 0.477 503 K N 0.097 120.678 120.400 0.303 0.000 2.378 503 K HA 0.469 4.789 4.320 0.000 0.000 0.244 503 K C -1.350 175.353 176.600 0.172 0.000 1.039 503 K CA -1.229 55.165 56.287 0.179 0.000 0.863 503 K CB 2.179 34.736 32.500 0.095 0.000 1.326 503 K HN 0.766 nan 8.250 nan 0.000 0.460 504 K N 0.099 120.562 120.400 0.105 0.000 2.436 504 K HA 0.096 4.417 4.320 0.000 0.000 0.282 504 K C 0.378 177.000 176.600 0.038 0.000 1.044 504 K CA 1.343 57.668 56.287 0.064 0.000 1.028 504 K CB -0.332 32.194 32.500 0.043 0.000 0.919 504 K HN 0.894 nan 8.250 nan 0.000 0.474 505 G N 3.190 111.997 108.800 0.013 0.000 2.201 505 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 505 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 505 G C -0.297 174.598 174.900 -0.008 0.000 0.994 505 G CA -0.010 45.089 45.100 -0.001 0.000 0.644 505 G HN 0.698 nan 8.290 nan 0.000 0.508 506 D N 0.115 120.514 120.400 -0.002 0.000 2.371 506 D HA 0.499 5.140 4.640 0.000 0.000 0.242 506 D C 0.958 177.207 176.300 -0.086 0.000 1.218 506 D CA 0.724 54.712 54.000 -0.020 0.000 0.945 506 D CB 1.597 42.415 40.800 0.029 0.000 1.137 506 D HN 0.942 nan 8.370 nan 0.000 0.464 507 V N -1.676 118.183 119.914 -0.091 0.000 2.628 507 V HA 0.795 4.915 4.120 0.000 0.000 0.306 507 V C -0.143 175.853 176.094 -0.163 0.000 1.045 507 V CA -0.900 61.329 62.300 -0.118 0.000 0.905 507 V CB 1.461 33.239 31.823 -0.075 0.000 0.997 507 V HN 0.360 nan 8.190 nan 0.000 0.436 508 V N 1.967 121.763 119.914 -0.196 0.000 2.962 508 V HA 0.706 4.827 4.120 0.000 0.000 0.313 508 V C -0.550 175.469 176.094 -0.126 0.000 1.099 508 V CA -0.860 61.322 62.300 -0.198 0.000 0.971 508 V CB 2.013 33.633 31.823 -0.338 0.000 1.028 508 V HN 0.826 nan 8.190 nan 0.000 0.430 509 I N 3.224 123.737 120.570 -0.094 0.000 2.365 509 I HA 0.545 4.715 4.170 0.000 0.000 0.291 509 I C -0.067 176.020 176.117 -0.050 0.000 1.004 509 I CA -0.488 60.772 61.300 -0.067 0.000 1.311 509 I CB 1.201 39.162 38.000 -0.065 0.000 1.401 509 I HN 0.499 nan 8.210 nan 0.000 0.491 510 V N 7.513 127.405 119.914 -0.036 0.000 2.487 510 V HA 0.464 4.584 4.120 0.000 0.000 0.298 510 V C -0.084 176.010 176.094 -0.000 0.000 1.028 510 V CA -0.610 61.678 62.300 -0.021 0.000 0.860 510 V CB 2.274 34.078 31.823 -0.032 0.000 0.991 510 V HN 0.459 nan 8.190 nan 0.000 0.427 511 L N 5.363 126.592 121.223 0.012 0.000 2.305 511 L HA 0.797 5.137 4.340 0.000 0.000 0.284 511 L C 0.217 177.107 176.870 0.033 0.000 1.013 511 L CA 0.030 54.888 54.840 0.030 0.000 0.819 511 L CB 2.058 44.142 42.059 0.041 0.000 1.227 511 L HN 0.923 nan 8.230 nan 0.000 0.417 512 T N -0.484 114.098 114.554 0.047 0.000 2.841 512 T HA 0.677 5.027 4.350 0.000 0.000 0.296 512 T C -0.065 174.701 174.700 0.110 0.000 1.166 512 T CA -0.733 61.405 62.100 0.062 0.000 1.007 512 T CB 1.698 70.582 68.868 0.025 0.000 1.253 512 T HN 0.517 nan 8.240 nan 0.000 0.511 513 G N -0.334 108.593 108.800 0.212 0.000 2.395 513 G HA2 0.367 4.327 3.960 0.000 0.000 0.283 513 G HA3 0.367 4.327 3.960 0.000 0.000 0.283 513 G C 0.356 175.503 174.900 0.412 0.000 1.178 513 G CA -0.830 44.425 45.100 0.259 0.000 0.837 513 G HN 0.827 nan 8.290 nan 0.000 0.518 514 W N 2.945 124.297 121.300 0.087 0.000 2.436 514 W HA 0.130 4.790 4.660 0.000 0.000 0.284 514 W C 0.397 177.035 176.519 0.199 0.000 1.225 514 W CA 0.371 57.785 57.345 0.115 0.000 1.271 514 W CB 0.311 29.770 29.460 -0.002 0.000 1.114 514 W HN 0.382 nan 8.180 nan 0.000 0.559 515 R N -1.308 119.215 120.500 0.037 0.000 2.774 515 R HA 0.171 4.512 4.340 0.000 0.000 0.272 515 R C -1.776 173.910 176.300 -1.024 0.000 1.000 515 R CA -1.521 54.281 56.100 -0.497 0.000 0.906 515 R CB 1.478 31.635 30.300 -0.238 0.000 1.227 515 R HN -0.376 nan 8.270 nan 0.000 0.468 516 P HA -0.098 nan 4.420 nan 0.000 0.221 516 P C 0.979 177.871 177.300 -0.680 0.000 1.145 516 P CA 1.148 63.270 63.100 -1.630 0.000 0.795 516 P CB 0.232 31.276 31.700 -1.095 0.000 0.775 517 G N -0.851 107.683 108.800 -0.442 0.000 2.430 517 G HA2 -0.101 3.860 3.960 0.000 0.000 0.216 517 G HA3 -0.101 3.860 3.960 0.000 0.000 0.216 517 G C 0.558 175.373 174.900 -0.142 0.000 1.146 517 G CA 0.015 44.981 45.100 -0.222 0.000 0.793 517 G HN 0.196 nan 8.290 nan 0.000 0.537 518 S N 0.851 116.461 115.700 -0.150 0.000 2.673 518 S HA 0.275 4.745 4.470 0.000 0.000 0.308 518 S C 1.425 175.990 174.600 -0.058 0.000 1.246 518 S CA 0.232 58.369 58.200 -0.105 0.000 1.077 518 S CB 1.109 64.227 63.200 -0.137 0.000 0.814 518 S HN 0.392 nan 8.310 nan 0.000 0.503 519 G N 2.406 111.238 108.800 0.054 0.000 3.262 519 G HA2 0.419 4.379 3.960 0.000 0.000 0.228 519 G HA3 0.419 4.379 3.960 0.000 0.000 0.228 519 G C -0.026 175.068 174.900 0.323 0.000 1.197 519 G CA -0.209 44.986 45.100 0.159 0.000 0.819 519 G HN 0.633 nan 8.290 nan 0.000 0.531 520 F N -2.714 117.259 119.950 0.038 0.000 3.052 520 F HA 0.515 5.042 4.527 0.000 0.000 0.323 520 F C -0.172 175.668 175.800 0.068 0.000 1.178 520 F CA -1.256 56.769 58.000 0.040 0.000 0.892 520 F CB 0.592 39.610 39.000 0.029 0.000 1.416 520 F HN -0.095 nan 8.300 nan 0.000 0.488 521 T N 0.276 114.881 114.554 0.084 0.000 3.414 521 T HA 0.190 4.540 4.350 0.000 0.000 0.304 521 T C 0.196 174.831 174.700 -0.109 0.000 1.241 521 T CA -0.275 61.818 62.100 -0.011 0.000 1.076 521 T CB -1.067 67.851 68.868 0.083 0.000 1.134 521 T HN 0.702 nan 8.240 nan 0.000 0.759 522 N N 1.033 119.450 118.700 -0.471 0.000 2.449 522 N HA 0.024 4.764 4.740 0.000 0.000 0.191 522 N C -0.402 175.053 175.510 -0.091 0.000 1.161 522 N CA -0.390 52.413 53.050 -0.412 0.000 0.863 522 N CB 0.140 38.200 38.487 -0.712 0.000 0.980 522 N HN 0.473 nan 8.380 nan 0.000 0.458 523 T N 0.980 115.531 114.554 -0.005 0.000 2.881 523 T HA 0.345 4.695 4.350 0.000 0.000 0.291 523 T C -0.876 173.859 174.700 0.057 0.000 0.990 523 T CA -0.653 61.485 62.100 0.063 0.000 0.976 523 T CB 1.677 70.666 68.868 0.202 0.000 0.970 523 T HN 0.173 nan 8.240 nan 0.000 0.438 524 M N 3.944 123.568 119.600 0.039 0.000 2.383 524 M HA 0.641 5.121 4.480 0.000 0.000 0.325 524 M C -1.241 175.071 176.300 0.019 0.000 1.092 524 M CA -0.557 54.758 55.300 0.024 0.000 0.961 524 M CB 1.467 34.075 32.600 0.013 0.000 1.672 524 M HN 0.522 nan 8.290 nan 0.000 0.438 525 R N 2.239 122.744 120.500 0.007 0.000 2.795 525 R HA 0.703 5.043 4.340 0.000 0.000 0.275 525 R C -1.248 175.038 176.300 -0.024 0.000 0.981 525 R CA -0.934 55.165 56.100 -0.001 0.000 0.917 525 R CB 2.550 32.855 30.300 0.007 0.000 1.202 525 R HN 0.636 nan 8.270 nan 0.000 0.469 526 V N -0.232 119.666 119.914 -0.028 0.000 2.370 526 V HA 0.636 4.757 4.120 0.000 0.000 0.279 526 V C -0.355 175.711 176.094 -0.046 0.000 1.029 526 V CA -0.648 61.626 62.300 -0.044 0.000 0.870 526 V CB 1.427 33.225 31.823 -0.042 0.000 0.984 526 V HN 0.354 nan 8.190 nan 0.000 0.451 527 V N 6.659 126.533 119.914 -0.066 0.000 2.531 527 V HA 0.506 4.626 4.120 0.000 0.000 0.301 527 V C -2.286 173.753 176.094 -0.091 0.000 1.034 527 V CA -1.706 60.553 62.300 -0.069 0.000 0.865 527 V CB 2.305 34.085 31.823 -0.071 0.000 0.995 527 V HN 0.818 nan 8.190 nan 0.000 0.424 528 P HA 0.134 nan 4.420 nan 0.000 0.271 528 P C -0.251 176.992 177.300 -0.094 0.000 1.220 528 P CA 0.039 63.093 63.100 -0.077 0.000 0.768 528 P CB 0.901 32.573 31.700 -0.047 0.000 0.848 529 V N 6.700 126.537 119.914 -0.128 0.000 2.493 529 V HA 0.040 4.160 4.120 0.000 0.000 0.292 529 V C -1.125 174.949 176.094 -0.034 0.000 1.016 529 V CA -0.693 61.530 62.300 -0.128 0.000 1.097 529 V CB -0.127 31.591 31.823 -0.174 0.000 0.947 529 V HN 0.638 nan 8.190 nan 0.000 0.479 530 P HA 0.000 nan 4.420 nan 0.000 0.216 530 P CA 0.000 63.103 63.100 0.004 0.000 0.800 530 P CB 0.000 31.701 31.700 0.002 0.000 0.726