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 1nib_1_B DATA FIRST_RESID 8 DATA SEQUENCE DISTLPRVKV DLVKPPFVHA HDQVAKTGPR VVEFTMTIEE KKLVIDREGT DATA SEQUENCE EIHAMTFNGS VPGPLMVVHE NDYVELRLIN PDTNTLLHNI DFHAATGALG DATA SEQUENCE GGALTQVNPG EETTLRFKAT KPGVFVYHCA PEGMVPWHVT SGMNGAIMVL DATA SEQUENCE PRDGLKDEKG QPLTYDKIYY VGEQDFYVPK DEAGNYKKYE TPGEAYEDAV DATA SEQUENCE KAMRTLTPTH IVFNGAVGAL TGDHALTAAV GERVLVVHSQ ANRDTRPHLI DATA SEQUENCE GGHGDYVWAT GKFRNPPDLD QETWLIPGGT AGAAFYTFRQ PGVYAYVNHN DATA SEQUENCE LIEAFELGAA GHFKVTGEWN DDLMTSVVKP ASM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.239 176.300 -0.101 0.000 2.045 8 D CA 0.000 53.964 54.000 -0.061 0.000 0.868 8 D CB 0.000 nan 40.800 nan 0.000 0.688 9 I N 2.928 123.402 120.570 -0.161 0.000 2.264 9 I HA -0.112 4.059 4.170 0.001 0.000 0.248 9 I C 2.898 178.917 176.117 -0.163 0.000 1.111 9 I CA 2.594 63.747 61.300 -0.246 0.000 1.382 9 I CB -1.506 36.292 38.000 -0.335 0.000 1.060 9 I HN 0.546 nan 8.210 nan 0.000 0.418 10 S N -0.000 115.630 115.700 -0.116 0.000 2.462 10 S HA -0.156 4.315 4.470 0.001 0.000 0.243 10 S C 1.727 176.285 174.600 -0.070 0.000 1.003 10 S CA 1.675 59.824 58.200 -0.084 0.000 0.970 10 S CB -0.950 62.212 63.200 -0.064 0.000 0.762 10 S HN 0.518 nan 8.310 nan 0.000 0.510 11 T N 1.559 116.071 114.554 -0.071 0.000 3.040 11 T HA 0.327 4.678 4.350 0.001 0.000 0.252 11 T C 0.596 175.265 174.700 -0.052 0.000 1.064 11 T CA -0.126 61.942 62.100 -0.053 0.000 1.110 11 T CB -0.186 68.656 68.868 -0.043 0.000 0.921 11 T HN 0.298 nan 8.240 nan 0.000 0.480 12 L N 4.145 125.327 121.223 -0.069 0.000 2.455 12 L HA 0.204 4.545 4.340 0.001 0.000 0.272 12 L C -1.794 175.046 176.870 -0.050 0.000 1.174 12 L CA -1.732 53.075 54.840 -0.055 0.000 0.869 12 L CB 0.011 42.027 42.059 -0.071 0.000 1.130 12 L HN 0.044 nan 8.230 nan 0.000 0.474 13 P HA 0.106 nan 4.420 nan 0.000 0.269 13 P C -1.033 176.242 177.300 -0.040 0.000 1.209 13 P CA -0.058 63.020 63.100 -0.036 0.000 0.776 13 P CB 0.653 32.337 31.700 -0.027 0.000 0.876 14 R N 0.709 121.179 120.500 -0.049 0.000 2.711 14 R HA 0.727 5.068 4.340 0.001 0.000 0.284 14 R C -0.885 175.374 176.300 -0.069 0.000 0.968 14 R CA -1.216 54.847 56.100 -0.062 0.000 0.924 14 R CB 2.166 32.425 30.300 -0.068 0.000 1.162 14 R HN 0.294 nan 8.270 nan 0.000 0.465 15 V N 2.318 122.176 119.914 -0.094 0.000 2.569 15 V HA 0.354 4.475 4.120 0.001 0.000 0.301 15 V C -1.318 174.665 176.094 -0.186 0.000 1.044 15 V CA -0.845 61.388 62.300 -0.112 0.000 0.874 15 V CB 1.783 33.554 31.823 -0.087 0.000 1.002 15 V HN 0.634 nan 8.190 nan 0.000 0.424 16 K N 5.455 125.752 120.400 -0.172 0.000 2.227 16 K HA 0.645 4.965 4.320 0.001 0.000 0.280 16 K C -1.156 175.284 176.600 -0.266 0.000 1.041 16 K CA -0.166 55.989 56.287 -0.220 0.000 0.905 16 K CB 1.493 33.910 32.500 -0.139 0.000 1.068 16 K HN 0.530 nan 8.250 nan 0.000 0.470 17 V N 4.202 123.854 119.914 -0.437 0.000 2.532 17 V HA 0.295 4.415 4.120 0.001 0.000 0.295 17 V C -0.529 175.390 176.094 -0.292 0.000 1.041 17 V CA -0.774 61.248 62.300 -0.463 0.000 0.926 17 V CB 1.765 33.050 31.823 -0.895 0.000 0.992 17 V HN 0.795 nan 8.190 nan 0.000 0.457 18 D N 4.454 124.751 120.400 -0.172 0.000 2.373 18 D HA 0.396 5.037 4.640 0.001 0.000 0.227 18 D C -0.186 176.118 176.300 0.006 0.000 1.091 18 D CA -0.145 53.823 54.000 -0.053 0.000 0.840 18 D CB 1.832 42.626 40.800 -0.010 0.000 1.060 18 D HN 0.315 nan 8.370 nan 0.000 0.502 19 L N 1.639 122.900 121.223 0.063 0.000 2.439 19 L HA 0.249 4.590 4.340 0.001 0.000 0.269 19 L C 0.284 177.266 176.870 0.186 0.000 1.179 19 L CA -0.274 54.666 54.840 0.168 0.000 0.828 19 L CB 0.832 43.012 42.059 0.201 0.000 1.106 19 L HN -0.016 nan 8.230 nan 0.000 0.467 20 V N 2.186 122.248 119.914 0.248 0.000 2.769 20 V HA 0.284 4.405 4.120 0.001 0.000 0.312 20 V C -0.014 176.230 176.094 0.251 0.000 1.061 20 V CA -0.968 61.470 62.300 0.231 0.000 0.931 20 V CB 2.052 34.026 31.823 0.250 0.000 1.010 20 V HN 0.651 nan 8.190 nan 0.000 0.433 21 K N 4.424 124.964 120.400 0.234 0.000 2.326 21 K HA 0.317 4.637 4.320 0.001 0.000 0.275 21 K C -2.444 174.307 176.600 0.252 0.000 1.018 21 K CA -1.249 55.170 56.287 0.220 0.000 0.962 21 K CB 1.011 33.616 32.500 0.175 0.000 0.953 21 K HN 0.338 nan 8.250 nan 0.000 0.475 22 P HA -0.013 nan 4.420 nan 0.000 0.269 22 P C -2.255 175.014 177.300 -0.050 0.000 1.217 22 P CA -0.972 62.180 63.100 0.086 0.000 0.783 22 P CB 0.224 31.925 31.700 0.002 0.000 0.898 23 P HA 0.057 nan 4.420 nan 0.000 0.249 23 P C -0.357 176.842 177.300 -0.167 0.000 1.241 23 P CA 0.455 63.386 63.100 -0.282 0.000 0.781 23 P CB -0.030 31.410 31.700 -0.434 0.000 1.088 24 F N -0.176 119.891 119.950 0.195 0.000 2.378 24 F HA 0.287 4.815 4.527 0.001 0.000 0.319 24 F C 1.100 176.991 175.800 0.152 0.000 1.155 24 F CA -0.798 57.303 58.000 0.169 0.000 1.157 24 F CB 0.354 39.440 39.000 0.142 0.000 1.252 24 F HN -0.369 nan 8.300 nan 0.000 0.550 25 V N 0.636 120.736 119.914 0.311 0.000 2.769 25 V HA 0.250 4.371 4.120 0.001 0.000 0.312 25 V C 0.062 176.280 176.094 0.206 0.000 1.061 25 V CA -1.083 61.327 62.300 0.183 0.000 0.931 25 V CB 1.558 33.425 31.823 0.072 0.000 1.010 25 V HN 0.825 nan 8.190 nan 0.000 0.433 26 H N 2.509 121.716 119.070 0.229 0.000 2.745 26 H HA 0.546 5.103 4.556 0.002 0.000 0.373 26 H C 0.236 175.737 175.328 0.289 0.000 1.226 26 H CA -0.052 56.128 56.048 0.219 0.000 1.435 26 H CB 0.910 30.790 29.762 0.198 0.000 1.461 26 H HN 0.781 nan 8.280 nan 0.000 0.616 27 A N 1.765 124.809 122.820 0.373 0.000 2.520 27 A HA 0.281 4.602 4.320 0.001 0.000 0.235 27 A C -0.279 177.520 177.584 0.358 0.000 1.065 27 A CA 0.844 53.026 52.037 0.241 0.000 0.764 27 A CB -0.758 18.335 19.000 0.154 0.000 1.002 27 A HN 1.088 nan 8.150 nan 0.000 0.502 28 H N -1.529 117.602 119.070 0.102 0.000 2.951 28 H HA 0.518 5.075 4.556 0.001 0.000 0.292 28 H C -1.919 173.465 175.328 0.094 0.000 1.412 28 H CA -0.941 55.175 56.048 0.112 0.000 1.206 28 H CB 0.484 30.274 29.762 0.046 0.000 1.862 28 H HN 0.409 nan 8.280 nan 0.000 0.502 29 D N 0.988 121.505 120.400 0.195 0.000 2.163 29 D HA 0.136 4.776 4.640 0.001 0.000 0.248 29 D C 0.520 176.984 176.300 0.273 0.000 1.035 29 D CA -0.478 53.590 54.000 0.114 0.000 0.872 29 D CB 2.294 43.155 40.800 0.101 0.000 1.183 29 D HN 0.679 nan 8.370 nan 0.000 0.445 30 Q N 0.104 119.947 119.800 0.073 0.000 2.062 30 Q HA 0.034 4.375 4.340 0.001 0.000 0.196 30 Q C 0.325 176.443 176.000 0.196 0.000 0.967 30 Q CA 0.751 56.602 55.803 0.080 0.000 0.832 30 Q CB 0.353 28.963 28.738 -0.212 0.000 0.899 30 Q HN 0.240 nan 8.270 nan 0.000 0.442 31 V N 1.707 121.654 119.914 0.055 0.000 2.383 31 V HA 0.339 4.460 4.120 0.001 0.000 0.275 31 V C -0.153 175.859 176.094 -0.136 0.000 1.036 31 V CA -0.765 61.525 62.300 -0.017 0.000 0.889 31 V CB 0.942 32.731 31.823 -0.057 0.000 0.985 31 V HN 0.215 nan 8.190 nan 0.000 0.459 32 A N 4.629 127.219 122.820 -0.383 0.000 2.545 32 A HA 0.178 4.499 4.320 0.001 0.000 0.253 32 A C 1.097 178.533 177.584 -0.247 0.000 1.074 32 A CA 0.160 51.845 52.037 -0.585 0.000 0.760 32 A CB -0.076 18.528 19.000 -0.659 0.000 1.005 32 A HN 0.944 nan 8.150 nan 0.000 0.506 33 K N 0.663 120.958 120.400 -0.175 0.000 2.379 33 K HA 0.055 4.376 4.320 0.001 0.000 0.194 33 K C 0.711 177.260 176.600 -0.083 0.000 1.031 33 K CA 1.169 57.395 56.287 -0.101 0.000 1.037 33 K CB 0.230 32.690 32.500 -0.068 0.000 0.824 33 K HN 0.929 nan 8.250 nan 0.000 0.516 34 T N -3.593 110.903 114.554 -0.096 0.000 2.742 34 T HA 0.592 4.943 4.350 0.001 0.000 0.282 34 T C 0.601 175.259 174.700 -0.070 0.000 1.025 34 T CA -0.925 61.135 62.100 -0.065 0.000 1.020 34 T CB 1.493 70.333 68.868 -0.046 0.000 1.317 34 T HN 0.027 nan 8.240 nan 0.000 0.538 35 G N 0.007 108.782 108.800 -0.041 0.000 2.510 35 G HA2 0.609 4.570 3.960 0.001 0.000 0.280 35 G HA3 0.609 4.570 3.960 0.001 0.000 0.280 35 G C -2.626 172.267 174.900 -0.011 0.000 1.386 35 G CA -1.618 43.465 45.100 -0.028 0.000 1.047 35 G HN 0.667 nan 8.290 nan 0.000 0.527 36 P HA 0.214 nan 4.420 nan 0.000 0.266 36 P C -0.287 177.050 177.300 0.062 0.000 1.195 36 P CA 0.501 63.631 63.100 0.049 0.000 0.768 36 P CB 0.565 32.312 31.700 0.078 0.000 0.838 37 R N 1.024 121.569 120.500 0.076 0.000 2.869 37 R HA 0.646 4.987 4.340 0.001 0.000 0.263 37 R C -1.291 175.057 176.300 0.081 0.000 1.066 37 R CA -1.180 54.953 56.100 0.054 0.000 0.960 37 R CB 1.363 31.674 30.300 0.019 0.000 1.221 37 R HN 0.085 nan 8.270 nan 0.000 0.474 38 V N 2.304 122.230 119.914 0.021 0.000 2.311 38 V HA 0.237 4.358 4.120 0.001 0.000 0.275 38 V C -0.393 175.673 176.094 -0.046 0.000 1.022 38 V CA -0.642 61.661 62.300 0.006 0.000 0.830 38 V CB 1.405 33.194 31.823 -0.057 0.000 1.012 38 V HN 0.395 nan 8.190 nan 0.000 0.452 39 V N 5.463 125.345 119.914 -0.053 0.000 2.406 39 V HA 0.342 4.462 4.120 0.001 0.000 0.272 39 V C 0.283 176.246 176.094 -0.217 0.000 1.043 39 V CA -0.595 61.611 62.300 -0.157 0.000 0.915 39 V CB 1.037 32.804 31.823 -0.092 0.000 0.988 39 V HN 0.874 nan 8.190 nan 0.000 0.466 40 E N 4.490 124.493 120.200 -0.327 0.000 2.191 40 E HA 0.653 5.004 4.350 0.001 0.000 0.278 40 E C -1.374 174.959 176.600 -0.444 0.000 0.972 40 E CA -0.338 55.918 56.400 -0.240 0.000 0.804 40 E CB 1.815 31.424 29.700 -0.152 0.000 1.110 40 E HN 0.521 nan 8.360 nan 0.000 0.394 41 F N 0.212 120.111 119.950 -0.084 0.000 2.603 41 F HA 0.470 4.998 4.527 0.001 0.000 0.317 41 F C 0.063 175.839 175.800 -0.040 0.000 1.066 41 F CA -0.667 57.289 58.000 -0.074 0.000 0.941 41 F CB 2.571 41.523 39.000 -0.079 0.000 1.291 41 F HN 0.176 nan 8.300 nan 0.000 0.472 42 T N 2.933 117.595 114.554 0.180 0.000 2.921 42 T HA 0.640 4.991 4.350 0.001 0.000 0.297 42 T C -0.811 173.961 174.700 0.119 0.000 1.013 42 T CA -0.653 61.515 62.100 0.114 0.000 0.990 42 T CB 1.325 70.234 68.868 0.068 0.000 1.023 42 T HN 0.392 nan 8.240 nan 0.000 0.447 43 M N 2.264 121.928 119.600 0.107 0.000 2.386 43 M HA 0.417 4.898 4.480 0.001 0.000 0.293 43 M C -0.765 175.613 176.300 0.129 0.000 1.120 43 M CA -0.707 54.667 55.300 0.122 0.000 0.909 43 M CB 2.683 35.350 32.600 0.112 0.000 1.661 43 M HN 0.457 nan 8.290 nan 0.000 0.452 44 T N 3.428 118.053 114.554 0.120 0.000 2.824 44 T HA 0.611 4.962 4.350 0.001 0.000 0.280 44 T C -0.090 174.655 174.700 0.075 0.000 0.995 44 T CA -0.490 61.663 62.100 0.088 0.000 1.009 44 T CB 1.061 69.966 68.868 0.062 0.000 0.955 44 T HN 0.431 nan 8.240 nan 0.000 0.452 45 I N 2.959 123.542 120.570 0.022 0.000 2.474 45 I HA 0.291 4.462 4.170 0.001 0.000 0.287 45 I C 0.525 176.576 176.117 -0.110 0.000 1.048 45 I CA -0.018 61.214 61.300 -0.114 0.000 1.383 45 I CB 0.726 38.598 38.000 -0.213 0.000 1.412 45 I HN 0.567 nan 8.210 nan 0.000 0.531 46 E N 5.362 125.469 120.200 -0.156 0.000 2.274 46 E HA 0.295 4.646 4.350 0.001 0.000 0.269 46 E C -1.402 175.121 176.600 -0.127 0.000 0.891 46 E CA -0.673 55.669 56.400 -0.096 0.000 0.784 46 E CB 1.835 31.507 29.700 -0.046 0.000 1.225 46 E HN 0.496 nan 8.360 nan 0.000 0.412 47 E N 3.477 123.628 120.200 -0.082 0.000 2.227 47 E HA 0.322 4.673 4.350 0.001 0.000 0.282 47 E C -0.546 176.035 176.600 -0.032 0.000 1.015 47 E CA -0.413 55.949 56.400 -0.064 0.000 0.823 47 E CB 1.126 30.824 29.700 -0.002 0.000 1.081 47 E HN 0.341 nan 8.360 nan 0.000 0.396 48 K N 1.415 121.783 120.400 -0.052 0.000 2.575 48 K HA 0.417 4.737 4.320 0.001 0.000 0.279 48 K C -1.003 175.512 176.600 -0.143 0.000 0.969 48 K CA -1.101 55.147 56.287 -0.066 0.000 0.868 48 K CB 1.479 33.943 32.500 -0.060 0.000 1.457 48 K HN 0.066 nan 8.250 nan 0.000 0.426 49 K N 1.059 121.344 120.400 -0.191 0.000 2.270 49 K HA 0.340 4.661 4.320 0.001 0.000 0.276 49 K C -1.026 175.450 176.600 -0.207 0.000 1.023 49 K CA -0.616 55.493 56.287 -0.297 0.000 0.955 49 K CB 0.616 32.943 32.500 -0.288 0.000 0.975 49 K HN 0.391 nan 8.250 nan 0.000 0.471 50 L N 2.808 123.889 121.223 -0.236 0.000 2.436 50 L HA 0.250 4.591 4.340 0.001 0.000 0.268 50 L C -1.116 175.612 176.870 -0.238 0.000 0.974 50 L CA -0.671 54.046 54.840 -0.205 0.000 0.826 50 L CB 2.200 44.136 42.059 -0.205 0.000 1.291 50 L HN 0.273 nan 8.230 nan 0.000 0.406 51 V N 5.709 125.511 119.914 -0.186 0.000 2.408 51 V HA 0.183 4.304 4.120 0.001 0.000 0.267 51 V C 1.200 177.169 176.094 -0.208 0.000 1.047 51 V CA -0.006 62.183 62.300 -0.185 0.000 0.937 51 V CB 1.027 32.777 31.823 -0.121 0.000 0.999 51 V HN 0.741 nan 8.190 nan 0.000 0.472 52 I N 0.835 121.226 120.570 -0.298 0.000 3.956 52 I HA 0.391 4.562 4.170 0.001 0.000 0.333 52 I C 0.129 176.134 176.117 -0.187 0.000 1.302 52 I CA -0.048 61.071 61.300 -0.302 0.000 1.122 52 I CB 0.289 37.953 38.000 -0.560 0.000 1.013 52 I HN 0.652 nan 8.210 nan 0.000 0.405 53 D N -0.331 119.988 120.400 -0.136 0.000 2.643 53 D HA 0.259 4.899 4.640 0.001 0.000 0.283 53 D C 0.439 176.726 176.300 -0.022 0.000 1.242 53 D CA -0.806 53.174 54.000 -0.034 0.000 0.863 53 D CB 0.994 41.833 40.800 0.064 0.000 1.382 53 D HN -0.277 nan 8.370 nan 0.000 0.444 54 R N -0.123 120.380 120.500 0.005 0.000 2.120 54 R HA 0.022 4.363 4.340 0.001 0.000 0.234 54 R C 1.236 177.543 176.300 0.012 0.000 1.123 54 R CA 1.341 57.444 56.100 0.006 0.000 0.975 54 R CB -0.288 30.020 30.300 0.014 0.000 0.866 54 R HN 0.559 nan 8.270 nan 0.000 0.446 55 E N -0.325 119.894 120.200 0.032 0.000 2.526 55 E HA 0.041 4.392 4.350 0.001 0.000 0.198 55 E C 0.605 177.223 176.600 0.029 0.000 1.091 55 E CA 0.479 56.906 56.400 0.044 0.000 0.880 55 E CB 0.139 29.892 29.700 0.089 0.000 0.873 55 E HN 0.537 nan 8.360 nan 0.000 0.527 56 G N 1.919 110.716 108.800 -0.005 0.000 2.148 56 G HA2 -0.294 3.667 3.960 0.001 0.000 0.254 56 G HA3 -0.294 3.667 3.960 0.001 0.000 0.254 56 G C 0.436 175.304 174.900 -0.053 0.000 0.981 56 G CA 0.501 45.583 45.100 -0.029 0.000 0.670 56 G HN 0.267 nan 8.290 nan 0.000 0.528 57 T N 0.815 115.329 114.554 -0.066 0.000 2.822 57 T HA 0.348 4.699 4.350 0.001 0.000 0.288 57 T C 0.321 174.885 174.700 -0.226 0.000 0.991 57 T CA 0.965 62.980 62.100 -0.140 0.000 1.176 57 T CB 1.340 70.027 68.868 -0.302 0.000 0.951 57 T HN 0.516 nan 8.240 nan 0.000 0.526 58 E N 2.434 122.528 120.200 -0.176 0.000 2.202 58 E HA 0.671 5.022 4.350 0.001 0.000 0.272 58 E C -0.351 176.125 176.600 -0.207 0.000 0.951 58 E CA -0.897 55.384 56.400 -0.198 0.000 0.813 58 E CB 0.910 30.528 29.700 -0.137 0.000 1.151 58 E HN 0.694 nan 8.360 nan 0.000 0.398 59 I N -0.775 119.632 120.570 -0.273 0.000 3.095 59 I HA 0.423 4.594 4.170 0.001 0.000 0.310 59 I C -1.209 174.743 176.117 -0.275 0.000 1.196 59 I CA -1.056 60.115 61.300 -0.215 0.000 0.985 59 I CB 2.035 39.819 38.000 -0.361 0.000 1.250 59 I HN 0.458 nan 8.210 nan 0.000 0.446 60 H N 3.005 122.040 119.070 -0.058 0.000 2.818 60 H HA 0.665 5.222 4.556 0.001 0.000 0.269 60 H C 0.172 175.425 175.328 -0.126 0.000 1.277 60 H CA 0.046 56.056 56.048 -0.062 0.000 1.290 60 H CB 0.770 30.527 29.762 -0.008 0.000 1.479 60 H HN 0.782 nan 8.280 nan 0.000 0.507 61 A N 3.643 126.397 122.820 -0.110 0.000 2.388 61 A HA 0.420 4.741 4.320 0.001 0.000 0.257 61 A C 0.023 177.525 177.584 -0.136 0.000 1.095 61 A CA -0.410 51.565 52.037 -0.103 0.000 0.791 61 A CB 0.251 19.199 19.000 -0.087 0.000 1.029 61 A HN 0.689 nan 8.150 nan 0.000 0.489 62 M N 2.765 122.251 119.600 -0.190 0.000 2.078 62 M HA 0.352 4.833 4.480 0.001 0.000 0.320 62 M C 0.008 176.128 176.300 -0.300 0.000 0.969 62 M CA -0.225 54.904 55.300 -0.286 0.000 0.929 62 M CB 1.899 34.268 32.600 -0.385 0.000 1.504 62 M HN 0.871 nan 8.290 nan 0.000 0.419 63 T N -0.708 113.665 114.554 -0.301 0.000 2.930 63 T HA 0.736 5.087 4.350 0.001 0.000 0.290 63 T C -0.852 173.662 174.700 -0.311 0.000 1.052 63 T CA -0.670 61.288 62.100 -0.236 0.000 1.017 63 T CB 1.435 70.257 68.868 -0.077 0.000 1.137 63 T HN 0.279 nan 8.240 nan 0.000 0.511 64 F N 1.843 121.797 119.950 0.005 0.000 2.375 64 F HA 0.498 5.026 4.527 0.001 0.000 0.361 64 F C 0.863 176.699 175.800 0.059 0.000 1.117 64 F CA -0.756 57.267 58.000 0.038 0.000 1.037 64 F CB 0.691 39.774 39.000 0.137 0.000 1.192 64 F HN 0.747 nan 8.300 nan 0.000 0.452 65 N N 2.226 121.053 118.700 0.212 0.000 2.776 65 N HA -0.187 4.554 4.740 0.001 0.000 0.250 65 N C 1.067 176.640 175.510 0.104 0.000 1.112 65 N CA 1.263 54.404 53.050 0.151 0.000 0.733 65 N CB -1.144 37.449 38.487 0.177 0.000 1.097 65 N HN 1.082 nan 8.380 nan 0.000 0.558 66 G N -2.122 106.716 108.800 0.063 0.000 2.168 66 G HA2 -0.293 3.668 3.960 0.001 0.000 0.263 66 G HA3 -0.293 3.668 3.960 0.001 0.000 0.263 66 G C 0.077 174.999 174.900 0.037 0.000 0.977 66 G CA 1.237 46.356 45.100 0.033 0.000 0.659 66 G HN 1.485 nan 8.290 nan 0.000 0.533 67 S N -1.707 114.033 115.700 0.066 0.000 2.634 67 S HA 0.821 5.292 4.470 0.001 0.000 0.296 67 S C -0.762 173.873 174.600 0.059 0.000 1.104 67 S CA -0.547 57.687 58.200 0.057 0.000 0.920 67 S CB 3.177 66.425 63.200 0.080 0.000 1.111 67 S HN 1.003 nan 8.310 nan 0.000 0.493 68 V N 3.089 123.021 119.914 0.030 0.000 2.380 68 V HA 0.504 4.624 4.120 0.001 0.000 0.286 68 V C -2.245 173.828 176.094 -0.035 0.000 1.015 68 V CA -1.585 60.728 62.300 0.022 0.000 0.834 68 V CB 1.408 33.266 31.823 0.058 0.000 1.009 68 V HN 0.854 nan 8.190 nan 0.000 0.428 69 P HA 0.296 nan 4.420 nan 0.000 0.279 69 P C 0.334 177.699 177.300 0.108 0.000 1.282 69 P CA -0.071 63.023 63.100 -0.011 0.000 0.788 69 P CB 0.961 32.607 31.700 -0.089 0.000 1.139 70 G N 0.070 108.981 108.800 0.184 0.000 2.606 70 G HA2 0.334 4.295 3.960 0.001 0.000 0.252 70 G HA3 0.334 4.295 3.960 0.001 0.000 0.252 70 G C -2.271 172.813 174.900 0.307 0.000 1.206 70 G CA -1.035 44.251 45.100 0.310 0.000 0.861 70 G HN 0.418 nan 8.290 nan 0.000 0.561 71 P HA 0.075 nan 4.420 nan 0.000 0.270 71 P C -0.426 177.015 177.300 0.236 0.000 1.223 71 P CA -0.456 62.821 63.100 0.295 0.000 0.785 71 P CB 1.049 32.904 31.700 0.260 0.000 0.923 72 L N 2.633 123.934 121.223 0.131 0.000 2.290 72 L HA 0.315 4.656 4.340 0.001 0.000 0.284 72 L C 0.101 177.002 176.870 0.052 0.000 1.078 72 L CA 0.033 54.795 54.840 -0.130 0.000 0.815 72 L CB -0.032 41.812 42.059 -0.359 0.000 1.162 72 L HN 0.288 nan 8.230 nan 0.000 0.435 73 M N 5.178 124.790 119.600 0.019 0.000 2.238 73 M HA 0.501 4.982 4.480 0.001 0.000 0.350 73 M C -1.054 175.268 176.300 0.037 0.000 1.138 73 M CA -0.573 54.735 55.300 0.013 0.000 1.040 73 M CB 1.779 34.107 32.600 -0.453 0.000 1.639 73 M HN 0.299 nan 8.290 nan 0.000 0.451 74 V N 4.431 124.489 119.914 0.240 0.000 2.487 74 V HA 0.776 4.897 4.120 0.001 0.000 0.298 74 V C -0.357 175.827 176.094 0.150 0.000 1.028 74 V CA -0.712 61.579 62.300 -0.014 0.000 0.860 74 V CB 1.767 33.310 31.823 -0.467 0.000 0.991 74 V HN 0.757 nan 8.190 nan 0.000 0.427 75 V N 1.207 121.126 119.914 0.009 0.000 3.165 75 V HA 0.705 4.826 4.120 0.001 0.000 0.309 75 V C -1.072 174.928 176.094 -0.157 0.000 1.267 75 V CA -0.784 61.529 62.300 0.022 0.000 1.067 75 V CB 2.559 34.422 31.823 0.067 0.000 1.082 75 V HN 0.809 nan 8.190 nan 0.000 0.451 76 H N 0.039 119.140 119.070 0.051 0.000 2.573 76 H HA 0.473 5.030 4.556 0.001 0.000 0.351 76 H C -0.470 174.864 175.328 0.009 0.000 1.163 76 H CA -0.335 55.736 56.048 0.039 0.000 1.205 76 H CB 2.119 31.901 29.762 0.034 0.000 1.605 76 H HN 0.947 nan 8.280 nan 0.000 0.525 77 E N 1.254 121.538 120.200 0.140 0.000 2.652 77 E HA -0.166 4.185 4.350 0.001 0.000 0.255 77 E C -0.252 176.359 176.600 0.018 0.000 0.952 77 E CA 0.622 57.062 56.400 0.066 0.000 0.947 77 E CB -0.042 29.706 29.700 0.080 0.000 0.912 77 E HN 0.754 nan 8.360 nan 0.000 0.489 78 N N 2.055 120.718 118.700 -0.062 0.000 2.948 78 N HA -0.169 4.572 4.740 0.001 0.000 0.239 78 N C -1.070 174.327 175.510 -0.189 0.000 0.954 78 N CA 0.712 53.678 53.050 -0.140 0.000 0.941 78 N CB -0.461 37.985 38.487 -0.068 0.000 1.101 78 N HN 0.506 nan 8.380 nan 0.000 0.579 79 D N -0.547 119.775 120.400 -0.131 0.000 2.383 79 D HA 0.269 4.910 4.640 0.001 0.000 0.248 79 D C -0.189 175.953 176.300 -0.263 0.000 1.170 79 D CA 0.393 54.349 54.000 -0.074 0.000 0.977 79 D CB 0.396 41.200 40.800 0.007 0.000 1.120 79 D HN 0.052 nan 8.370 nan 0.000 0.481 80 Y N -0.487 119.727 120.300 -0.143 0.000 2.352 80 Y HA 0.375 4.926 4.550 0.002 0.000 0.339 80 Y C -0.003 175.710 175.900 -0.311 0.000 0.992 80 Y CA -0.826 57.131 58.100 -0.238 0.000 1.100 80 Y CB 1.572 39.934 38.460 -0.163 0.000 1.192 80 Y HN -0.075 nan 8.280 nan 0.000 0.458 81 V N 3.496 123.116 119.914 -0.491 0.000 2.407 81 V HA 0.288 4.408 4.120 0.001 0.000 0.278 81 V C -0.362 175.514 176.094 -0.363 0.000 1.037 81 V CA -0.804 61.190 62.300 -0.511 0.000 0.900 81 V CB 1.366 32.520 31.823 -1.116 0.000 0.983 81 V HN 0.730 nan 8.190 nan 0.000 0.459 82 E N 4.017 124.156 120.200 -0.102 0.000 2.182 82 E HA 0.516 4.867 4.350 0.001 0.000 0.258 82 E C -1.520 175.107 176.600 0.046 0.000 0.879 82 E CA -0.727 55.648 56.400 -0.042 0.000 0.754 82 E CB 1.679 31.359 29.700 -0.033 0.000 1.162 82 E HN 0.576 nan 8.360 nan 0.000 0.419 83 L N 4.530 125.783 121.223 0.049 0.000 2.313 83 L HA 0.473 4.814 4.340 0.001 0.000 0.283 83 L C -0.862 176.062 176.870 0.091 0.000 1.013 83 L CA -0.419 54.482 54.840 0.101 0.000 0.816 83 L CB 1.335 43.458 42.059 0.106 0.000 1.236 83 L HN 0.466 nan 8.230 nan 0.000 0.419 84 R N 4.795 125.348 120.500 0.088 0.000 2.229 84 R HA 0.539 4.880 4.340 0.001 0.000 0.332 84 R C -1.621 174.728 176.300 0.083 0.000 0.989 84 R CA -0.720 55.423 56.100 0.071 0.000 0.842 84 R CB 0.915 31.247 30.300 0.054 0.000 1.119 84 R HN 0.692 nan 8.270 nan 0.000 0.456 85 L N 6.871 128.146 121.223 0.087 0.000 2.298 85 L HA 0.495 4.836 4.340 0.001 0.000 0.284 85 L C -1.152 175.773 176.870 0.092 0.000 1.013 85 L CA -0.324 54.578 54.840 0.102 0.000 0.824 85 L CB 1.392 43.523 42.059 0.120 0.000 1.221 85 L HN 0.609 nan 8.230 nan 0.000 0.418 86 I N 4.583 125.206 120.570 0.089 0.000 2.441 86 I HA 0.413 4.584 4.170 0.001 0.000 0.295 86 I C -0.337 175.822 176.117 0.071 0.000 0.994 86 I CA -0.539 60.804 61.300 0.072 0.000 1.144 86 I CB 1.706 39.742 38.000 0.060 0.000 1.314 86 I HN 0.542 nan 8.210 nan 0.000 0.445 87 N N 7.850 126.591 118.700 0.069 0.000 2.696 87 N HA 0.374 5.115 4.740 0.001 0.000 0.246 87 N C -2.725 172.820 175.510 0.059 0.000 1.057 87 N CA -2.214 50.880 53.050 0.072 0.000 0.867 87 N CB 1.355 39.908 38.487 0.110 0.000 1.141 87 N HN 0.182 nan 8.380 nan 0.000 0.517 88 P HA 0.082 nan 4.420 nan 0.000 0.269 88 P C -0.020 177.305 177.300 0.041 0.000 1.209 88 P CA -0.036 63.087 63.100 0.039 0.000 0.776 88 P CB 0.858 32.577 31.700 0.031 0.000 0.876 89 D N -0.239 120.181 120.400 0.035 0.000 2.403 89 D HA -0.134 4.507 4.640 0.001 0.000 0.227 89 D C 1.114 177.433 176.300 0.032 0.000 0.995 89 D CA 1.084 55.103 54.000 0.032 0.000 0.928 89 D CB -0.999 39.817 40.800 0.027 0.000 0.887 89 D HN 0.348 nan 8.370 nan 0.000 0.529 90 T N -3.551 111.022 114.554 0.032 0.000 3.055 90 T HA -0.025 4.326 4.350 0.001 0.000 0.265 90 T C 0.885 175.607 174.700 0.037 0.000 1.111 90 T CA -0.217 61.901 62.100 0.030 0.000 1.118 90 T CB -0.251 68.632 68.868 0.026 0.000 0.909 90 T HN -0.008 nan 8.240 nan 0.000 0.501 91 N N 2.122 120.849 118.700 0.045 0.000 2.445 91 N HA 0.254 4.995 4.740 0.001 0.000 0.264 91 N C 1.328 176.872 175.510 0.057 0.000 1.227 91 N CA 0.443 53.531 53.050 0.063 0.000 0.963 91 N CB 1.520 40.066 38.487 0.099 0.000 1.188 91 N HN 0.465 nan 8.380 nan 0.000 0.491 92 T N -2.704 111.883 114.554 0.055 0.000 2.971 92 T HA 0.327 4.677 4.350 0.001 0.000 0.252 92 T C 0.757 175.456 174.700 -0.002 0.000 1.022 92 T CA 0.097 62.214 62.100 0.028 0.000 0.980 92 T CB 0.070 68.954 68.868 0.026 0.000 1.044 92 T HN 0.233 nan 8.240 nan 0.000 0.501 93 L N 0.998 122.200 121.223 -0.035 0.000 2.304 93 L HA 0.686 5.027 4.340 0.001 0.000 0.268 93 L C -0.525 176.170 176.870 -0.293 0.000 1.010 93 L CA -1.627 53.105 54.840 -0.180 0.000 0.813 93 L CB 1.926 43.796 42.059 -0.316 0.000 1.315 93 L HN 0.105 nan 8.230 nan 0.000 0.445 94 L N 0.504 121.557 121.223 -0.285 0.000 2.326 94 L HA 0.475 4.816 4.340 0.001 0.000 0.278 94 L C -0.688 175.970 176.870 -0.353 0.000 1.092 94 L CA 0.101 54.822 54.840 -0.200 0.000 0.810 94 L CB 0.444 42.439 42.059 -0.106 0.000 1.153 94 L HN 0.493 nan 8.230 nan 0.000 0.439 95 H N 2.831 121.911 119.070 0.018 0.000 2.931 95 H HA 0.614 5.171 4.556 0.001 0.000 0.331 95 H C -1.018 174.317 175.328 0.012 0.000 1.273 95 H CA -0.827 55.224 56.048 0.006 0.000 1.171 95 H CB 2.010 31.785 29.762 0.021 0.000 1.898 95 H HN 0.800 nan 8.280 nan 0.000 0.562 96 N N 0.111 118.923 118.700 0.187 0.000 3.378 96 N HA 0.349 5.090 4.740 0.001 0.000 0.294 96 N C -1.604 174.010 175.510 0.174 0.000 1.544 96 N CA -0.687 52.443 53.050 0.134 0.000 0.872 96 N CB 1.825 40.346 38.487 0.057 0.000 1.670 96 N HN 0.648 nan 8.380 nan 0.000 0.551 97 I N -0.637 119.973 120.570 0.066 0.000 2.692 97 I HA 0.407 4.578 4.170 0.001 0.000 0.293 97 I C -1.940 174.056 176.117 -0.202 0.000 1.200 97 I CA -0.473 60.781 61.300 -0.077 0.000 1.036 97 I CB 1.990 39.833 38.000 -0.262 0.000 1.258 97 I HN 0.717 nan 8.210 nan 0.000 0.421 98 D N 6.553 126.737 120.400 -0.360 0.000 2.593 98 D HA 0.392 5.032 4.640 0.001 0.000 0.251 98 D C -1.752 174.277 176.300 -0.452 0.000 1.140 98 D CA -0.055 53.744 54.000 -0.334 0.000 0.855 98 D CB 1.054 41.640 40.800 -0.357 0.000 1.267 98 D HN 0.195 nan 8.370 nan 0.000 0.532 99 F N 2.600 122.392 119.950 -0.264 0.000 2.404 99 F HA 0.288 4.816 4.527 0.001 0.000 0.354 99 F C 1.744 177.450 175.800 -0.156 0.000 1.122 99 F CA -0.538 57.302 58.000 -0.266 0.000 1.080 99 F CB 1.387 40.041 39.000 -0.576 0.000 1.131 99 F HN 0.555 nan 8.300 nan 0.000 0.471 100 H N 1.871 120.955 119.070 0.025 0.000 2.543 100 H HA -0.073 4.484 4.556 0.001 0.000 0.286 100 H C 1.708 176.966 175.328 -0.117 0.000 1.037 100 H CA 0.599 56.686 56.048 0.065 0.000 1.250 100 H CB 0.519 30.441 29.762 0.266 0.000 1.373 100 H HN 0.739 nan 8.280 nan 0.000 0.580 101 A N 0.799 123.428 122.820 -0.317 0.000 2.132 101 A HA 0.345 4.666 4.320 0.001 0.000 0.213 101 A C 1.360 178.586 177.584 -0.597 0.000 1.154 101 A CA 0.366 51.808 52.037 -0.992 0.000 0.753 101 A CB 0.110 18.549 19.000 -0.934 0.000 0.826 101 A HN 0.293 nan 8.150 nan 0.000 0.469 102 A N -0.548 121.906 122.820 -0.609 0.000 2.257 102 A HA 0.603 4.924 4.320 0.001 0.000 0.289 102 A C 0.025 177.445 177.584 -0.273 0.000 1.095 102 A CA -0.034 51.633 52.037 -0.617 0.000 0.836 102 A CB 0.271 18.657 19.000 -1.022 0.000 1.111 102 A HN 0.185 nan 8.150 nan 0.000 0.497 103 T N 0.477 114.935 114.554 -0.160 0.000 2.815 103 T HA 0.666 5.017 4.350 0.001 0.000 0.289 103 T C 0.046 174.715 174.700 -0.052 0.000 1.000 103 T CA 0.507 62.558 62.100 -0.083 0.000 0.958 103 T CB 0.839 69.681 68.868 -0.044 0.000 0.944 103 T HN 2.206 nan 8.240 nan 0.000 0.442 104 G N 1.942 110.714 108.800 -0.046 0.000 2.570 104 G HA2 0.405 4.366 3.960 0.001 0.000 0.686 104 G HA3 0.405 4.366 3.960 0.001 0.000 0.686 104 G C 0.182 175.066 174.900 -0.026 0.000 1.257 104 G CA -0.287 44.799 45.100 -0.024 0.000 0.846 104 G HN 1.801 nan 8.290 nan 0.000 0.627 105 A N -0.649 122.165 122.820 -0.010 0.000 2.640 105 A HA 0.167 4.488 4.320 0.001 0.000 0.300 105 A C 1.534 179.112 177.584 -0.011 0.000 1.499 105 A CA 1.353 53.388 52.037 -0.004 0.000 0.759 105 A CB -1.400 17.604 19.000 0.006 0.000 1.048 105 A HN 2.669 nan 8.150 nan 0.000 0.450 106 L N -3.440 117.775 121.223 -0.013 0.000 3.717 106 L HA -0.196 4.144 4.340 0.001 0.000 0.414 106 L C 1.751 178.603 176.870 -0.030 0.000 1.228 106 L CA 2.181 57.014 54.840 -0.012 0.000 0.918 106 L CB -2.176 39.883 42.059 -0.000 0.000 1.865 106 L HN 2.429 nan 8.230 nan 0.000 0.922 107 G N -1.892 106.877 108.800 -0.051 0.000 2.148 107 G HA2 0.114 4.075 3.960 0.001 0.000 0.254 107 G HA3 0.114 4.075 3.960 0.001 0.000 0.254 107 G C 1.615 176.465 174.900 -0.085 0.000 0.981 107 G CA 0.899 45.947 45.100 -0.086 0.000 0.670 107 G HN 2.025 nan 8.290 nan 0.000 0.528 108 G N -1.811 106.962 108.800 -0.044 0.000 2.213 108 G HA2 0.101 4.062 3.960 0.001 0.000 0.226 108 G HA3 0.101 4.062 3.960 0.001 0.000 0.226 108 G C 1.970 176.876 174.900 0.011 0.000 0.992 108 G CA 1.072 46.174 45.100 0.004 0.000 0.632 108 G HN 1.873 nan 8.290 nan 0.000 0.511 109 G N 0.893 109.682 108.800 -0.018 0.000 2.432 109 G HA2 0.212 4.173 3.960 0.001 0.000 0.219 109 G HA3 0.212 4.173 3.960 0.001 0.000 0.219 109 G C 1.816 176.719 174.900 0.006 0.000 1.135 109 G CA 2.328 47.420 45.100 -0.013 0.000 0.767 109 G HN 1.617 nan 8.290 nan 0.000 0.550 110 A N -0.530 122.294 122.820 0.007 0.000 2.206 110 A HA 0.386 4.707 4.320 0.001 0.000 0.211 110 A C 1.783 179.378 177.584 0.018 0.000 1.158 110 A CA 0.669 52.712 52.037 0.011 0.000 0.761 110 A CB 0.009 19.014 19.000 0.009 0.000 0.801 110 A HN 0.283 nan 8.150 nan 0.000 0.473 111 L N -0.826 120.413 121.223 0.026 0.000 2.766 111 L HA 0.144 4.485 4.340 0.001 0.000 0.242 111 L C 1.349 178.246 176.870 0.045 0.000 1.136 111 L CA 1.524 56.385 54.840 0.035 0.000 0.933 111 L CB 0.325 42.409 42.059 0.042 0.000 1.241 111 L HN 0.422 nan 8.230 nan 0.000 0.522 112 T N -4.341 110.242 114.554 0.047 0.000 3.331 112 T HA 0.282 4.633 4.350 0.001 0.000 0.282 112 T C 0.430 175.166 174.700 0.060 0.000 1.010 112 T CA -0.391 61.746 62.100 0.061 0.000 0.928 112 T CB -0.196 68.718 68.868 0.077 0.000 1.154 112 T HN 0.084 nan 8.240 nan 0.000 0.516 113 Q N 2.090 121.916 119.800 0.043 0.000 2.296 113 Q HA 0.485 4.825 4.340 0.001 0.000 0.263 113 Q C -0.261 175.765 176.000 0.043 0.000 1.026 113 Q CA -0.566 55.259 55.803 0.036 0.000 0.912 113 Q CB 1.253 29.999 28.738 0.014 0.000 1.198 113 Q HN 0.575 nan 8.270 nan 0.000 0.407 114 V N 0.424 120.375 119.914 0.061 0.000 2.588 114 V HA 0.526 4.646 4.120 0.001 0.000 0.304 114 V C -0.354 175.777 176.094 0.061 0.000 1.042 114 V CA -1.140 61.198 62.300 0.063 0.000 0.877 114 V CB 1.776 33.648 31.823 0.082 0.000 0.996 114 V HN 0.604 nan 8.190 nan 0.000 0.425 115 N N 3.297 122.021 118.700 0.040 0.000 2.434 115 N HA 0.501 5.242 4.740 0.001 0.000 0.266 115 N C -2.746 172.793 175.510 0.048 0.000 1.223 115 N CA -1.446 51.621 53.050 0.029 0.000 0.972 115 N CB 1.212 39.708 38.487 0.014 0.000 1.207 115 N HN 0.444 nan 8.380 nan 0.000 0.525 116 P HA 0.031 nan 4.420 nan 0.000 0.264 116 P C 0.573 177.897 177.300 0.041 0.000 1.183 116 P CA 0.911 64.042 63.100 0.052 0.000 0.763 116 P CB 0.256 31.980 31.700 0.041 0.000 0.807 117 G N 1.079 109.905 108.800 0.042 0.000 2.141 117 G HA2 -0.204 3.757 3.960 0.001 0.000 0.242 117 G HA3 -0.204 3.757 3.960 0.001 0.000 0.242 117 G C -0.098 174.823 174.900 0.035 0.000 0.982 117 G CA -0.240 44.881 45.100 0.034 0.000 0.662 117 G HN 0.554 nan 8.290 nan 0.000 0.527 118 E N -0.192 120.033 120.200 0.043 0.000 2.359 118 E HA 0.641 4.992 4.350 0.001 0.000 0.266 118 E C -0.106 176.524 176.600 0.051 0.000 0.920 118 E CA -0.640 55.786 56.400 0.043 0.000 0.788 118 E CB 1.724 31.449 29.700 0.042 0.000 1.279 118 E HN 0.577 nan 8.360 nan 0.000 0.438 119 E N -0.183 120.046 120.200 0.048 0.000 2.449 119 E HA 0.671 5.022 4.350 0.001 0.000 0.278 119 E C -1.249 175.382 176.600 0.051 0.000 0.992 119 E CA -0.796 55.636 56.400 0.053 0.000 0.807 119 E CB 2.518 32.246 29.700 0.047 0.000 1.350 119 E HN 0.339 nan 8.360 nan 0.000 0.462 120 T N -0.210 114.379 114.554 0.058 0.000 2.840 120 T HA 0.452 4.803 4.350 0.001 0.000 0.317 120 T C -1.620 173.115 174.700 0.059 0.000 1.401 120 T CA -0.436 61.697 62.100 0.055 0.000 1.028 120 T CB 2.064 70.968 68.868 0.060 0.000 1.317 120 T HN 0.479 nan 8.240 nan 0.000 0.495 121 T N 3.453 118.039 114.554 0.053 0.000 2.847 121 T HA 0.626 4.977 4.350 0.001 0.000 0.291 121 T C -1.096 173.640 174.700 0.060 0.000 0.998 121 T CA -0.480 61.652 62.100 0.053 0.000 0.967 121 T CB 1.045 69.933 68.868 0.035 0.000 0.954 121 T HN 0.569 nan 8.240 nan 0.000 0.441 122 L N 3.214 124.486 121.223 0.082 0.000 2.334 122 L HA 0.790 5.131 4.340 0.001 0.000 0.276 122 L C -0.312 176.612 176.870 0.089 0.000 1.014 122 L CA -0.631 54.270 54.840 0.103 0.000 0.815 122 L CB 1.439 43.591 42.059 0.156 0.000 1.268 122 L HN 0.587 nan 8.230 nan 0.000 0.428 123 R N 4.200 124.757 120.500 0.095 0.000 2.532 123 R HA 0.662 5.003 4.340 0.001 0.000 0.297 123 R C -1.826 174.564 176.300 0.149 0.000 0.984 123 R CA -0.548 55.585 56.100 0.055 0.000 0.884 123 R CB 1.199 31.516 30.300 0.028 0.000 1.182 123 R HN 0.674 nan 8.270 nan 0.000 0.442 124 F N 0.710 120.649 119.950 -0.020 0.000 2.626 124 F HA 0.541 5.068 4.527 0.001 0.000 0.311 124 F C -1.423 174.320 175.800 -0.094 0.000 1.088 124 F CA -1.247 56.723 58.000 -0.050 0.000 0.949 124 F CB 1.394 40.314 39.000 -0.134 0.000 1.322 124 F HN 0.293 nan 8.300 nan 0.000 0.461 125 K N 2.001 122.389 120.400 -0.019 0.000 2.211 125 K HA 0.720 5.041 4.320 0.001 0.000 0.275 125 K C -0.541 175.961 176.600 -0.163 0.000 1.024 125 K CA -0.711 55.341 56.287 -0.391 0.000 0.887 125 K CB 1.425 33.638 32.500 -0.479 0.000 1.084 125 K HN 0.946 nan 8.250 nan 0.000 0.463 126 A N 3.855 126.510 122.820 -0.275 0.000 2.990 126 A HA 0.067 4.388 4.320 0.001 0.000 0.282 126 A C 1.012 178.533 177.584 -0.105 0.000 1.688 126 A CA -0.245 51.724 52.037 -0.114 0.000 1.391 126 A CB -0.738 18.184 19.000 -0.130 0.000 1.112 126 A HN 0.927 nan 8.150 nan 0.000 0.588 127 T N -1.280 113.224 114.554 -0.083 0.000 3.085 127 T HA 0.090 4.440 4.350 0.001 0.000 0.263 127 T C 0.630 175.329 174.700 -0.002 0.000 1.127 127 T CA 0.842 62.910 62.100 -0.054 0.000 1.103 127 T CB -0.165 68.676 68.868 -0.045 0.000 0.921 127 T HN 0.512 nan 8.240 nan 0.000 0.510 128 K N 2.435 122.843 120.400 0.013 0.000 2.345 128 K HA 0.450 4.771 4.320 0.001 0.000 0.255 128 K C -3.052 173.683 176.600 0.225 0.000 0.934 128 K CA -2.410 53.951 56.287 0.123 0.000 0.801 128 K CB 2.347 34.964 32.500 0.195 0.000 1.137 128 K HN 0.075 nan 8.250 nan 0.000 0.424 129 P HA 0.329 nan 4.420 nan 0.000 0.285 129 P C -0.266 177.104 177.300 0.116 0.000 1.259 129 P CA -0.033 63.203 63.100 0.228 0.000 0.794 129 P CB 1.593 33.415 31.700 0.203 0.000 0.940 130 G N 1.014 109.821 108.800 0.012 0.000 2.369 130 G HA2 0.280 4.241 3.960 0.001 0.000 0.293 130 G HA3 0.280 4.241 3.960 0.001 0.000 0.293 130 G C -1.231 173.387 174.900 -0.469 0.000 1.301 130 G CA -0.422 44.199 45.100 -0.799 0.000 0.913 130 G HN 0.471 nan 8.290 nan 0.000 0.540 131 V N -1.697 117.801 119.914 -0.694 0.000 2.394 131 V HA 0.883 5.004 4.120 0.001 0.000 0.282 131 V C -0.401 175.482 176.094 -0.352 0.000 1.031 131 V CA -0.930 61.206 62.300 -0.274 0.000 0.881 131 V CB 0.518 32.229 31.823 -0.187 0.000 0.982 131 V HN 0.684 nan 8.190 nan 0.000 0.451 132 F N 2.436 122.362 119.950 -0.039 0.000 2.575 132 F HA 0.767 5.295 4.527 0.002 0.000 0.330 132 F C 0.266 176.070 175.800 0.006 0.000 1.056 132 F CA -1.087 56.933 58.000 0.033 0.000 0.964 132 F CB 2.064 41.124 39.000 0.100 0.000 1.258 132 F HN 0.354 nan 8.300 nan 0.000 0.484 133 V N 1.456 121.472 119.914 0.171 0.000 2.617 133 V HA 0.353 4.474 4.120 0.001 0.000 0.298 133 V C -1.073 174.938 176.094 -0.139 0.000 1.048 133 V CA -0.653 61.597 62.300 -0.084 0.000 0.964 133 V CB 1.335 33.038 31.823 -0.199 0.000 1.004 133 V HN 0.622 nan 8.190 nan 0.000 0.466 134 Y N 2.523 122.699 120.300 -0.207 0.000 2.462 134 Y HA 0.892 5.443 4.550 0.002 0.000 0.346 134 Y C -0.637 175.116 175.900 -0.245 0.000 0.976 134 Y CA -1.481 56.361 58.100 -0.431 0.000 1.044 134 Y CB 1.326 39.329 38.460 -0.761 0.000 1.230 134 Y HN 0.872 nan 8.280 nan 0.000 0.455 135 H N 0.440 119.487 119.070 -0.038 0.000 3.064 135 H HA 0.503 5.060 4.556 0.001 0.000 0.352 135 H C -1.379 174.070 175.328 0.202 0.000 1.260 135 H CA -1.472 54.653 56.048 0.128 0.000 1.160 135 H CB 0.747 30.525 29.762 0.026 0.000 1.879 135 H HN 1.139 nan 8.280 nan 0.000 0.544 136 C N 2.073 121.655 119.300 0.470 0.000 2.657 136 C HA 0.743 5.204 4.460 0.001 0.000 0.404 136 C C 0.826 175.989 174.990 0.289 0.000 1.291 136 C CA 0.672 59.889 59.018 0.331 0.000 2.218 136 C CB -0.990 26.919 27.740 0.283 0.000 2.687 136 C HN 1.031 nan 8.230 nan 0.000 0.634 137 A N 5.933 128.832 122.820 0.131 0.000 3.422 137 A HA 0.511 4.832 4.320 0.001 0.000 0.271 137 A C -2.847 174.734 177.584 -0.005 0.000 1.104 137 A CA -0.655 51.453 52.037 0.119 0.000 0.899 137 A CB 0.059 19.152 19.000 0.156 0.000 1.309 137 A HN 0.729 nan 8.150 nan 0.000 0.580 138 P HA 0.265 nan 4.420 nan 0.000 0.271 138 P C 0.002 177.254 177.300 -0.081 0.000 1.216 138 P CA 0.044 63.039 63.100 -0.174 0.000 0.776 138 P CB 0.685 32.133 31.700 -0.419 0.000 0.881 139 E N 2.446 122.619 120.200 -0.045 0.000 2.498 139 E HA 0.219 4.570 4.350 0.001 0.000 0.252 139 E C 1.342 177.936 176.600 -0.009 0.000 1.025 139 E CA 1.612 58.004 56.400 -0.013 0.000 0.938 139 E CB -0.938 28.756 29.700 -0.010 0.000 0.947 139 E HN 0.697 nan 8.360 nan 0.000 0.478 140 G N 4.065 112.877 108.800 0.020 0.000 2.308 140 G HA2 -0.276 3.684 3.960 0.001 0.000 0.221 140 G HA3 -0.276 3.684 3.960 0.001 0.000 0.221 140 G C 0.607 175.558 174.900 0.084 0.000 1.032 140 G CA 0.308 45.430 45.100 0.037 0.000 0.623 140 G HN 0.626 nan 8.290 nan 0.000 0.506 141 M N 0.826 120.482 119.600 0.094 0.000 2.785 141 M HA 0.606 5.086 4.480 0.001 0.000 0.374 141 M C 1.367 177.848 176.300 0.300 0.000 1.221 141 M CA -0.398 55.056 55.300 0.256 0.000 0.912 141 M CB 0.759 33.572 32.600 0.356 0.000 1.355 141 M HN -0.027 nan 8.290 nan 0.000 0.513 142 V N 2.364 122.383 119.914 0.175 0.000 2.219 142 V HA -0.183 3.938 4.120 0.001 0.000 0.248 142 V C -0.068 176.161 176.094 0.225 0.000 1.053 142 V CA 2.482 64.885 62.300 0.172 0.000 1.009 142 V CB -1.873 30.031 31.823 0.135 0.000 0.636 142 V HN 0.425 nan 8.190 nan 0.000 0.445 143 P HA -0.216 nan 4.420 nan 0.000 0.219 143 P C 1.424 178.893 177.300 0.281 0.000 1.146 143 P CA 1.909 65.112 63.100 0.171 0.000 0.808 143 P CB -0.181 31.579 31.700 0.099 0.000 0.779 144 W N 1.189 122.594 121.300 0.175 0.000 2.379 144 W HA -0.122 4.539 4.660 0.001 0.000 0.307 144 W C 2.538 179.151 176.519 0.157 0.000 1.200 144 W CA 1.434 58.894 57.345 0.192 0.000 1.297 144 W CB -1.268 28.363 29.460 0.286 0.000 1.140 144 W HN 0.071 nan 8.180 nan 0.000 0.507 145 H N -1.221 117.887 119.070 0.064 0.000 2.326 145 H HA -0.135 4.422 4.556 0.001 0.000 0.301 145 H C 2.210 177.525 175.328 -0.022 0.000 1.081 145 H CA 2.094 58.092 56.048 -0.083 0.000 1.334 145 H CB -0.562 29.214 29.762 0.022 0.000 1.385 145 H HN -0.025 nan 8.280 nan 0.000 0.504 146 V N 1.041 121.058 119.914 0.170 0.000 2.343 146 V HA -0.219 3.902 4.120 0.001 0.000 0.247 146 V C 2.673 178.793 176.094 0.043 0.000 1.051 146 V CA 2.248 64.597 62.300 0.083 0.000 1.036 146 V CB -0.730 31.097 31.823 0.007 0.000 0.654 146 V HN 0.624 nan 8.190 nan 0.000 0.451 147 T N -3.392 111.219 114.554 0.096 0.000 3.160 147 T HA -0.014 4.337 4.350 0.001 0.000 0.257 147 T C 1.403 176.206 174.700 0.172 0.000 1.147 147 T CA 1.046 63.228 62.100 0.138 0.000 1.064 147 T CB -0.070 68.977 68.868 0.297 0.000 0.949 147 T HN 0.332 nan 8.240 nan 0.000 0.526 148 S N 0.444 116.194 115.700 0.083 0.000 2.597 148 S HA 0.496 4.967 4.470 0.001 0.000 0.224 148 S C 1.650 176.313 174.600 0.106 0.000 0.955 148 S CA 0.030 58.281 58.200 0.084 0.000 0.933 148 S CB -0.061 62.996 63.200 -0.238 0.000 0.788 148 S HN 0.922 nan 8.310 nan 0.000 0.488 149 G N 1.735 110.570 108.800 0.060 0.000 2.175 149 G HA2 -0.275 3.686 3.960 0.001 0.000 0.244 149 G HA3 -0.275 3.686 3.960 0.001 0.000 0.244 149 G C 0.251 175.150 174.900 -0.002 0.000 0.982 149 G CA 0.126 45.240 45.100 0.023 0.000 0.641 149 G HN 0.503 nan 8.290 nan 0.000 0.527 150 M N 1.671 121.253 119.600 -0.029 0.000 3.596 150 M HA 0.410 4.891 4.480 0.001 0.000 0.219 150 M C 0.353 176.795 176.300 0.236 0.000 1.471 150 M CA 0.396 55.668 55.300 -0.046 0.000 1.644 150 M CB -0.761 31.726 32.600 -0.188 0.000 1.083 150 M HN 0.600 nan 8.290 nan 0.000 0.579 151 N N 0.107 118.965 118.700 0.263 0.000 2.859 151 N HA 0.871 5.612 4.740 0.001 0.000 0.250 151 N C -0.839 174.616 175.510 -0.092 0.000 1.341 151 N CA -0.848 52.299 53.050 0.162 0.000 0.881 151 N CB 1.272 39.790 38.487 0.052 0.000 1.516 151 N HN 0.192 nan 8.380 nan 0.000 0.503 152 G N -0.891 107.518 108.800 -0.651 0.000 2.677 152 G HA2 0.872 4.833 3.960 0.001 0.000 0.283 152 G HA3 0.872 4.833 3.960 0.001 0.000 0.283 152 G C -1.828 172.510 174.900 -0.938 0.000 1.221 152 G CA -0.283 44.340 45.100 -0.795 0.000 0.851 152 G HN 1.039 nan 8.290 nan 0.000 0.504 153 A N -1.002 121.351 122.820 -0.777 0.000 2.594 153 A HA 0.834 5.155 4.320 0.001 0.000 0.291 153 A C -1.646 175.898 177.584 -0.066 0.000 1.105 153 A CA -0.545 51.262 52.037 -0.383 0.000 0.694 153 A CB 1.702 20.466 19.000 -0.393 0.000 1.291 153 A HN 1.503 nan 8.150 nan 0.000 0.410 154 I N 0.943 121.576 120.570 0.105 0.000 2.569 154 I HA 0.588 4.759 4.170 0.001 0.000 0.290 154 I C -1.120 175.066 176.117 0.115 0.000 1.088 154 I CA -0.832 60.551 61.300 0.138 0.000 1.047 154 I CB 1.651 39.812 38.000 0.269 0.000 1.237 154 I HN 0.856 nan 8.210 nan 0.000 0.421 155 M N 8.377 127.992 119.600 0.025 0.000 2.149 155 M HA 0.469 4.950 4.480 0.001 0.000 0.342 155 M C -1.718 174.621 176.300 0.065 0.000 1.068 155 M CA -0.590 54.740 55.300 0.050 0.000 0.991 155 M CB 1.304 33.886 32.600 -0.031 0.000 1.596 155 M HN 0.402 nan 8.290 nan 0.000 0.439 156 V N 7.174 127.185 119.914 0.162 0.000 2.277 156 V HA 0.319 4.439 4.120 0.001 0.000 0.269 156 V C 0.017 176.208 176.094 0.162 0.000 1.036 156 V CA -0.575 61.798 62.300 0.123 0.000 0.821 156 V CB 0.511 32.436 31.823 0.170 0.000 1.052 156 V HN 0.838 nan 8.190 nan 0.000 0.462 157 L N 6.652 127.888 121.223 0.022 0.000 2.436 157 L HA 0.373 4.714 4.340 0.001 0.000 0.265 157 L C -2.121 174.814 176.870 0.110 0.000 1.168 157 L CA -1.570 53.287 54.840 0.030 0.000 0.815 157 L CB 1.195 43.173 42.059 -0.134 0.000 1.109 157 L HN 0.355 nan 8.230 nan 0.000 0.462 158 P HA 0.119 nan 4.420 nan 0.000 0.271 158 P C -0.033 177.366 177.300 0.164 0.000 1.218 158 P CA -0.229 62.936 63.100 0.108 0.000 0.780 158 P CB 0.542 32.265 31.700 0.038 0.000 0.901 159 R N 1.689 122.265 120.500 0.126 0.000 2.200 159 R HA -0.129 4.212 4.340 0.001 0.000 0.234 159 R C 0.619 176.926 176.300 0.011 0.000 1.127 159 R CA 1.524 57.666 56.100 0.069 0.000 0.989 159 R CB -0.416 29.888 30.300 0.007 0.000 0.869 159 R HN 0.631 nan 8.270 nan 0.000 0.459 160 D N -0.847 119.563 120.400 0.017 0.000 2.388 160 D HA 0.162 4.803 4.640 0.001 0.000 0.221 160 D C 0.757 177.041 176.300 -0.025 0.000 1.133 160 D CA 0.318 54.310 54.000 -0.014 0.000 0.831 160 D CB 0.105 40.893 40.800 -0.020 0.000 0.962 160 D HN 0.189 nan 8.370 nan 0.000 0.502 161 G N 0.216 109.014 108.800 -0.004 0.000 2.741 161 G HA2 -0.212 3.749 3.960 0.001 0.000 0.222 161 G HA3 -0.212 3.749 3.960 0.001 0.000 0.222 161 G C -0.543 174.273 174.900 -0.140 0.000 1.364 161 G CA -0.373 44.691 45.100 -0.059 0.000 0.866 161 G HN 0.332 nan 8.290 nan 0.000 0.555 162 L N 0.320 121.418 121.223 -0.209 0.000 2.418 162 L HA 0.579 4.920 4.340 0.001 0.000 0.265 162 L C 0.564 177.333 176.870 -0.168 0.000 1.143 162 L CA -0.505 54.160 54.840 -0.292 0.000 0.809 162 L CB 0.915 42.766 42.059 -0.346 0.000 1.124 162 L HN 0.474 nan 8.230 nan 0.000 0.456 163 K N 0.814 121.160 120.400 -0.090 0.000 2.443 163 K HA 0.390 4.711 4.320 0.001 0.000 0.251 163 K C -1.025 175.550 176.600 -0.041 0.000 0.972 163 K CA -0.818 55.429 56.287 -0.066 0.000 0.833 163 K CB 1.990 34.483 32.500 -0.011 0.000 1.317 163 K HN 0.575 nan 8.250 nan 0.000 0.441 164 D N -0.502 119.806 120.400 -0.155 0.000 2.507 164 D HA 0.010 4.651 4.640 0.001 0.000 0.280 164 D C 1.000 177.285 176.300 -0.026 0.000 1.219 164 D CA -0.267 53.610 54.000 -0.205 0.000 1.085 164 D CB 0.272 40.869 40.800 -0.340 0.000 1.134 164 D HN 0.480 nan 8.370 nan 0.000 0.583 165 E N 0.306 120.522 120.200 0.027 0.000 2.209 165 E HA -0.272 4.078 4.350 0.001 0.000 0.196 165 E C 0.686 177.295 176.600 0.015 0.000 0.993 165 E CA 1.294 57.706 56.400 0.021 0.000 0.819 165 E CB -0.336 29.372 29.700 0.014 0.000 0.745 165 E HN 0.560 nan 8.360 nan 0.000 0.477 166 K N -0.326 120.078 120.400 0.008 0.000 2.397 166 K HA 0.250 4.571 4.320 0.001 0.000 0.202 166 K C 0.866 177.463 176.600 -0.006 0.000 1.022 166 K CA 0.353 56.641 56.287 0.001 0.000 1.141 166 K CB 0.685 33.184 32.500 -0.001 0.000 0.857 166 K HN 0.301 nan 8.250 nan 0.000 0.514 167 G N 0.985 109.781 108.800 -0.007 0.000 2.179 167 G HA2 -0.251 3.710 3.960 0.001 0.000 0.260 167 G HA3 -0.251 3.710 3.960 0.001 0.000 0.260 167 G C -0.040 174.839 174.900 -0.034 0.000 0.977 167 G CA -0.100 44.995 45.100 -0.010 0.000 0.641 167 G HN 0.219 nan 8.290 nan 0.000 0.533 168 Q N 0.875 120.643 119.800 -0.052 0.000 2.314 168 Q HA 0.357 4.698 4.340 0.001 0.000 0.258 168 Q C -2.273 173.659 176.000 -0.113 0.000 0.954 168 Q CA -1.767 53.994 55.803 -0.070 0.000 0.890 168 Q CB 0.815 29.514 28.738 -0.065 0.000 1.210 168 Q HN 0.226 nan 8.270 nan 0.000 0.410 169 P HA -0.000 nan 4.420 nan 0.000 0.264 169 P C -0.655 176.537 177.300 -0.179 0.000 1.183 169 P CA 0.507 63.533 63.100 -0.124 0.000 0.763 169 P CB 0.420 32.066 31.700 -0.089 0.000 0.807 170 L N 3.219 124.306 121.223 -0.226 0.000 2.356 170 L HA 0.452 4.792 4.340 0.001 0.000 0.277 170 L C -0.018 176.790 176.870 -0.104 0.000 0.996 170 L CA -0.265 54.383 54.840 -0.320 0.000 0.822 170 L CB 2.007 43.644 42.059 -0.703 0.000 1.256 170 L HN 0.247 nan 8.230 nan 0.000 0.413 171 T N 1.664 116.249 114.554 0.052 0.000 2.809 171 T HA 0.459 4.810 4.350 0.001 0.000 0.284 171 T C -0.757 174.086 174.700 0.239 0.000 0.992 171 T CA -0.467 61.655 62.100 0.036 0.000 0.957 171 T CB 0.766 69.604 68.868 -0.050 0.000 0.942 171 T HN 0.308 nan 8.240 nan 0.000 0.439 172 Y N 0.624 121.061 120.300 0.228 0.000 2.320 172 Y HA 0.582 5.133 4.550 0.001 0.000 0.324 172 Y C 0.573 176.470 175.900 -0.006 0.000 1.190 172 Y CA -1.211 56.918 58.100 0.048 0.000 1.215 172 Y CB 0.609 39.056 38.460 -0.022 0.000 1.221 172 Y HN 0.416 nan 8.280 nan 0.000 0.486 173 D N 1.124 121.607 120.400 0.138 0.000 2.277 173 D HA 0.084 4.725 4.640 0.001 0.000 0.209 173 D C -0.206 176.155 176.300 0.102 0.000 0.970 173 D CA 0.917 54.963 54.000 0.077 0.000 0.874 173 D CB 0.412 41.241 40.800 0.049 0.000 0.982 173 D HN 0.565 nan 8.370 nan 0.000 0.504 174 K N 0.183 120.651 120.400 0.114 0.000 2.469 174 K HA 0.589 4.910 4.320 0.001 0.000 0.254 174 K C -1.110 175.424 176.600 -0.111 0.000 0.939 174 K CA -0.615 55.659 56.287 -0.022 0.000 0.812 174 K CB 3.290 35.739 32.500 -0.084 0.000 1.301 174 K HN -0.133 nan 8.250 nan 0.000 0.433 175 I N 2.003 122.402 120.570 -0.284 0.000 2.569 175 I HA 0.442 4.612 4.170 0.001 0.000 0.290 175 I C -1.825 174.087 176.117 -0.341 0.000 1.088 175 I CA -0.726 60.382 61.300 -0.321 0.000 1.047 175 I CB 1.161 38.960 38.000 -0.334 0.000 1.237 175 I HN 0.584 nan 8.210 nan 0.000 0.421 176 Y N 6.274 126.570 120.300 -0.008 0.000 2.499 176 Y HA 0.425 4.976 4.550 0.001 0.000 0.347 176 Y C -1.111 174.799 175.900 0.016 0.000 0.987 176 Y CA -0.614 57.470 58.100 -0.026 0.000 1.044 176 Y CB 1.788 40.203 38.460 -0.076 0.000 1.245 176 Y HN 0.415 nan 8.280 nan 0.000 0.461 177 Y N 2.692 123.001 120.300 0.015 0.000 2.345 177 Y HA 0.668 5.219 4.550 0.001 0.000 0.331 177 Y C -1.439 174.365 175.900 -0.161 0.000 0.959 177 Y CA -1.893 56.168 58.100 -0.065 0.000 1.204 177 Y CB 0.808 39.239 38.460 -0.047 0.000 1.135 177 Y HN 0.349 nan 8.280 nan 0.000 0.477 178 V N 6.179 125.842 119.914 -0.419 0.000 2.334 178 V HA 0.573 4.694 4.120 0.001 0.000 0.281 178 V C 0.428 175.975 176.094 -0.911 0.000 1.016 178 V CA -0.539 61.328 62.300 -0.721 0.000 0.832 178 V CB 1.233 32.630 31.823 -0.710 0.000 0.999 178 V HN 0.975 nan 8.190 nan 0.000 0.439 179 G N 3.289 111.550 108.800 -0.898 0.000 2.347 179 G HA2 0.524 4.485 3.960 0.001 0.000 0.314 179 G HA3 0.524 4.485 3.960 0.001 0.000 0.314 179 G C -0.513 174.173 174.900 -0.356 0.000 1.126 179 G CA -0.328 44.410 45.100 -0.605 0.000 0.929 179 G HN 0.699 nan 8.290 nan 0.000 0.441 180 E N 1.302 121.368 120.200 -0.224 0.000 2.227 180 E HA 0.374 4.724 4.350 0.001 0.000 0.282 180 E C -0.552 176.005 176.600 -0.073 0.000 1.015 180 E CA -0.540 55.864 56.400 0.007 0.000 0.823 180 E CB 1.052 30.892 29.700 0.234 0.000 1.081 180 E HN 0.387 nan 8.360 nan 0.000 0.396 181 Q N 3.653 123.363 119.800 -0.151 0.000 2.321 181 Q HA 0.183 4.524 4.340 0.001 0.000 0.270 181 Q C -1.798 173.904 176.000 -0.497 0.000 1.032 181 Q CA -0.839 54.737 55.803 -0.380 0.000 0.784 181 Q CB 1.266 29.649 28.738 -0.591 0.000 1.264 181 Q HN 0.520 nan 8.270 nan 0.000 0.448 182 D N 3.526 123.680 120.400 -0.410 0.000 2.274 182 D HA 0.265 4.906 4.640 0.001 0.000 0.239 182 D C -0.870 175.152 176.300 -0.462 0.000 1.104 182 D CA -0.194 53.587 54.000 -0.364 0.000 0.840 182 D CB 0.390 41.081 40.800 -0.183 0.000 1.100 182 D HN 0.221 nan 8.370 nan 0.000 0.477 183 F N 1.275 121.077 119.950 -0.246 0.000 2.458 183 F HA 0.339 4.867 4.527 0.001 0.000 0.330 183 F C -0.271 175.311 175.800 -0.363 0.000 1.082 183 F CA -1.019 56.880 58.000 -0.168 0.000 0.995 183 F CB 1.429 40.364 39.000 -0.107 0.000 1.170 183 F HN 0.218 nan 8.300 nan 0.000 0.478 184 Y N 1.701 122.189 120.300 0.314 0.000 2.748 184 Y HA 0.431 4.982 4.550 0.001 0.000 0.359 184 Y C -0.492 175.539 175.900 0.219 0.000 1.030 184 Y CA -0.923 57.314 58.100 0.227 0.000 1.169 184 Y CB 0.720 39.284 38.460 0.173 0.000 1.127 184 Y HN 0.145 nan 8.280 nan 0.000 0.644 185 V N 4.072 124.157 119.914 0.286 0.000 2.470 185 V HA 0.194 4.315 4.120 0.001 0.000 0.276 185 V C -2.019 174.291 176.094 0.360 0.000 1.040 185 V CA -1.908 60.535 62.300 0.240 0.000 1.008 185 V CB 0.668 32.487 31.823 -0.006 0.000 0.990 185 V HN 0.382 nan 8.190 nan 0.000 0.477 186 P HA 0.260 nan 4.420 nan 0.000 0.269 186 P C -0.451 177.027 177.300 0.296 0.000 1.209 186 P CA -0.081 63.196 63.100 0.295 0.000 0.776 186 P CB 0.651 32.535 31.700 0.308 0.000 0.876 187 K N 1.295 121.803 120.400 0.181 0.000 2.352 187 K HA 0.386 4.707 4.320 0.001 0.000 0.240 187 K C -0.320 176.300 176.600 0.033 0.000 1.017 187 K CA -0.823 55.507 56.287 0.072 0.000 0.851 187 K CB 1.220 33.698 32.500 -0.037 0.000 1.261 187 K HN 0.462 nan 8.250 nan 0.000 0.451 188 D N -0.680 119.711 120.400 -0.014 0.000 2.539 188 D HA 0.041 4.681 4.640 0.001 0.000 0.280 188 D C 0.921 177.206 176.300 -0.026 0.000 1.208 188 D CA -0.401 53.591 54.000 -0.014 0.000 1.088 188 D CB 0.109 40.894 40.800 -0.025 0.000 1.149 188 D HN 0.235 nan 8.370 nan 0.000 0.596 189 E N -1.232 118.955 120.200 -0.023 0.000 2.058 189 E HA -0.150 4.201 4.350 0.001 0.000 0.194 189 E C 2.111 178.689 176.600 -0.037 0.000 0.997 189 E CA 1.770 58.155 56.400 -0.025 0.000 0.801 189 E CB -1.037 28.651 29.700 -0.019 0.000 0.746 189 E HN 0.568 nan 8.360 nan 0.000 0.450 190 A N -1.049 121.744 122.820 -0.045 0.000 2.019 190 A HA 0.225 4.546 4.320 0.001 0.000 0.219 190 A C 2.144 179.679 177.584 -0.080 0.000 1.164 190 A CA 1.722 53.726 52.037 -0.054 0.000 0.644 190 A CB -0.375 18.594 19.000 -0.051 0.000 0.805 190 A HN 0.956 nan 8.150 nan 0.000 0.449 191 G N -1.593 107.143 108.800 -0.106 0.000 2.148 191 G HA2 -0.148 3.813 3.960 0.001 0.000 0.157 191 G HA3 -0.148 3.813 3.960 0.001 0.000 0.157 191 G C -0.399 174.328 174.900 -0.288 0.000 1.012 191 G CA -0.110 44.886 45.100 -0.174 0.000 0.677 191 G HN 0.410 nan 8.290 nan 0.000 0.506 192 N N 0.664 119.242 118.700 -0.203 0.000 2.444 192 N HA 0.415 5.156 4.740 0.001 0.000 0.271 192 N C -0.176 175.236 175.510 -0.163 0.000 1.069 192 N CA -0.199 52.731 53.050 -0.199 0.000 0.965 192 N CB 0.708 39.142 38.487 -0.090 0.000 1.092 192 N HN 0.155 nan 8.380 nan 0.000 0.476 193 Y N 1.273 121.586 120.300 0.021 0.000 2.597 193 Y HA -0.020 4.531 4.550 0.001 0.000 0.336 193 Y C 1.131 177.028 175.900 -0.006 0.000 1.216 193 Y CA 0.419 58.540 58.100 0.036 0.000 1.463 193 Y CB 0.396 38.889 38.460 0.056 0.000 1.303 193 Y HN 0.255 nan 8.280 nan 0.000 0.576 194 K N 2.359 122.864 120.400 0.174 0.000 2.118 194 K HA 0.402 4.723 4.320 0.001 0.000 0.264 194 K C -0.689 175.824 176.600 -0.145 0.000 1.000 194 K CA -0.640 55.614 56.287 -0.055 0.000 0.929 194 K CB 0.799 33.221 32.500 -0.130 0.000 1.021 194 K HN 0.479 nan 8.250 nan 0.000 0.463 195 K N 1.595 121.785 120.400 -0.350 0.000 2.318 195 K HA 0.434 4.755 4.320 0.001 0.000 0.249 195 K C -1.325 174.986 176.600 -0.482 0.000 0.942 195 K CA -0.787 55.364 56.287 -0.226 0.000 0.808 195 K CB 1.447 33.894 32.500 -0.087 0.000 1.189 195 K HN 0.367 nan 8.250 nan 0.000 0.428 196 Y N -0.311 120.091 120.300 0.170 0.000 2.576 196 Y HA 0.234 4.785 4.550 0.001 0.000 0.346 196 Y C 1.324 177.341 175.900 0.195 0.000 1.018 196 Y CA -0.670 57.512 58.100 0.136 0.000 1.050 196 Y CB 1.538 40.041 38.460 0.070 0.000 1.280 196 Y HN 0.801 nan 8.280 nan 0.000 0.474 197 E N 0.157 120.490 120.200 0.222 0.000 2.112 197 E HA 0.125 4.476 4.350 0.001 0.000 0.190 197 E C 0.664 177.322 176.600 0.097 0.000 0.979 197 E CA 1.633 58.131 56.400 0.163 0.000 0.814 197 E CB -0.177 29.581 29.700 0.097 0.000 0.762 197 E HN 0.601 nan 8.360 nan 0.000 0.460 198 T N -5.103 109.379 114.554 -0.120 0.000 2.883 198 T HA 0.498 4.848 4.350 0.001 0.000 0.296 198 T C -2.412 171.967 174.700 -0.535 0.000 1.117 198 T CA -1.064 60.858 62.100 -0.296 0.000 1.006 198 T CB 2.081 70.907 68.868 -0.070 0.000 1.191 198 T HN -0.144 nan 8.240 nan 0.000 0.508 199 P HA -0.025 nan 4.420 nan 0.000 0.214 199 P C 1.869 179.282 177.300 0.189 0.000 1.163 199 P CA 1.789 64.836 63.100 -0.088 0.000 0.889 199 P CB -0.455 31.242 31.700 -0.006 0.000 0.790 200 G N -0.312 108.580 108.800 0.153 0.000 2.450 200 G HA2 -0.307 3.654 3.960 0.001 0.000 0.220 200 G HA3 -0.307 3.654 3.960 0.001 0.000 0.220 200 G C 1.593 176.492 174.900 -0.002 0.000 1.130 200 G CA 0.767 45.927 45.100 0.099 0.000 0.760 200 G HN 0.328 nan 8.290 nan 0.000 0.557 201 E N 0.402 120.585 120.200 -0.028 0.000 2.077 201 E HA -0.038 4.313 4.350 0.001 0.000 0.193 201 E C 2.696 179.189 176.600 -0.178 0.000 0.989 201 E CA 0.896 57.291 56.400 -0.008 0.000 0.800 201 E CB -0.204 29.560 29.700 0.107 0.000 0.746 201 E HN 0.367 nan 8.360 nan 0.000 0.452 202 A N 0.098 122.637 122.820 -0.469 0.000 2.066 202 A HA -0.148 4.173 4.320 0.001 0.000 0.218 202 A C 1.841 179.136 177.584 -0.481 0.000 1.157 202 A CA 0.825 52.245 52.037 -1.028 0.000 0.670 202 A CB -0.691 17.795 19.000 -0.856 0.000 0.804 202 A HN 0.522 nan 8.150 nan 0.000 0.453 203 Y N 1.575 121.575 120.300 -0.499 0.000 2.040 203 Y HA -0.307 4.244 4.550 0.001 0.000 0.275 203 Y C 2.284 177.856 175.900 -0.548 0.000 1.171 203 Y CA 2.343 59.959 58.100 -0.808 0.000 1.123 203 Y CB -0.236 37.672 38.460 -0.920 0.000 0.963 203 Y HN 0.421 nan 8.280 nan 0.000 0.493 204 E N -0.073 119.808 120.200 -0.531 0.000 2.058 204 E HA -0.216 4.135 4.350 0.001 0.000 0.194 204 E C 1.912 178.293 176.600 -0.365 0.000 0.997 204 E CA 1.586 57.699 56.400 -0.479 0.000 0.801 204 E CB -0.558 29.010 29.700 -0.221 0.000 0.746 204 E HN 0.614 nan 8.360 nan 0.000 0.450 205 D N 0.688 120.946 120.400 -0.237 0.000 2.178 205 D HA -0.056 4.585 4.640 0.001 0.000 0.202 205 D C 1.876 178.108 176.300 -0.113 0.000 0.974 205 D CA 1.179 55.120 54.000 -0.099 0.000 0.841 205 D CB -0.110 40.729 40.800 0.064 0.000 0.953 205 D HN 0.133 nan 8.370 nan 0.000 0.478 206 A N 0.912 123.607 122.820 -0.207 0.000 1.865 206 A HA -0.161 4.160 4.320 0.001 0.000 0.217 206 A C 2.579 180.064 177.584 -0.165 0.000 1.191 206 A CA 1.353 53.322 52.037 -0.113 0.000 0.623 206 A CB -0.896 18.031 19.000 -0.122 0.000 0.826 206 A HN 0.128 nan 8.150 nan 0.000 0.444 207 V N 0.387 120.070 119.914 -0.386 0.000 2.287 207 V HA -0.294 3.827 4.120 0.001 0.000 0.248 207 V C 3.202 179.179 176.094 -0.196 0.000 1.053 207 V CA 2.980 65.081 62.300 -0.332 0.000 1.027 207 V CB -1.320 30.203 31.823 -0.500 0.000 0.646 207 V HN 0.789 nan 8.190 nan 0.000 0.447 208 K N 0.059 120.356 120.400 -0.171 0.000 2.026 208 K HA -0.122 4.199 4.320 0.001 0.000 0.208 208 K C 2.276 178.852 176.600 -0.040 0.000 1.048 208 K CA 2.029 58.261 56.287 -0.092 0.000 0.929 208 K CB -1.359 31.099 32.500 -0.070 0.000 0.713 208 K HN 0.613 nan 8.250 nan 0.000 0.439 209 A N 0.706 123.527 122.820 0.001 0.000 1.908 209 A HA -0.108 4.212 4.320 0.001 0.000 0.218 209 A C 2.554 180.168 177.584 0.051 0.000 1.181 209 A CA 2.040 54.131 52.037 0.090 0.000 0.627 209 A CB -0.418 18.691 19.000 0.182 0.000 0.818 209 A HN 0.575 nan 8.150 nan 0.000 0.445 210 M N -1.045 118.494 119.600 -0.103 0.000 2.117 210 M HA -0.168 4.313 4.480 0.001 0.000 0.262 210 M C 2.192 178.326 176.300 -0.277 0.000 1.065 210 M CA 1.526 56.582 55.300 -0.407 0.000 1.114 210 M CB -0.326 32.071 32.600 -0.337 0.000 1.361 210 M HN 0.370 nan 8.290 nan 0.000 0.408 211 R N -0.237 120.181 120.500 -0.137 0.000 2.285 211 R HA -0.084 4.257 4.340 0.001 0.000 0.213 211 R C 2.095 178.374 176.300 -0.035 0.000 1.068 211 R CA 1.631 57.681 56.100 -0.083 0.000 1.004 211 R CB -0.712 29.549 30.300 -0.065 0.000 0.873 211 R HN 0.532 nan 8.270 nan 0.000 0.467 212 T N -1.594 112.961 114.554 0.000 0.000 2.951 212 T HA -0.037 4.314 4.350 0.001 0.000 0.268 212 T C 1.085 175.827 174.700 0.069 0.000 1.073 212 T CA 0.452 62.580 62.100 0.048 0.000 1.134 212 T CB 0.039 68.962 68.868 0.090 0.000 0.884 212 T HN 0.127 nan 8.240 nan 0.000 0.479 213 L N 0.336 121.604 121.223 0.076 0.000 4.937 213 L HA -0.125 4.216 4.340 0.001 0.000 0.422 213 L C 0.060 177.082 176.870 0.252 0.000 1.059 213 L CA 1.161 56.075 54.840 0.125 0.000 1.111 213 L CB -2.666 39.431 42.059 0.064 0.000 2.033 213 L HN 0.495 nan 8.230 nan 0.000 0.708 214 T N 0.489 115.213 114.554 0.284 0.000 2.791 214 T HA 0.592 4.942 4.350 0.001 0.000 0.288 214 T C -2.272 172.541 174.700 0.189 0.000 0.999 214 T CA -1.166 61.052 62.100 0.198 0.000 0.952 214 T CB 2.025 70.959 68.868 0.110 0.000 0.938 214 T HN -0.144 nan 8.240 nan 0.000 0.444 215 P HA 0.205 nan 4.420 nan 0.000 0.274 215 P C 1.032 178.243 177.300 -0.148 0.000 1.237 215 P CA -0.417 62.418 63.100 -0.443 0.000 0.793 215 P CB 0.596 32.021 31.700 -0.459 0.000 0.977 216 T N -2.873 111.626 114.554 -0.092 0.000 3.040 216 T HA 0.133 4.484 4.350 0.001 0.000 0.252 216 T C 0.159 174.698 174.700 -0.267 0.000 1.064 216 T CA 0.587 62.677 62.100 -0.017 0.000 1.110 216 T CB -0.383 68.616 68.868 0.218 0.000 0.921 216 T HN 0.394 nan 8.240 nan 0.000 0.480 217 H N -0.459 118.570 119.070 -0.069 0.000 2.894 217 H HA 0.688 5.245 4.556 0.001 0.000 0.367 217 H C -1.278 174.004 175.328 -0.077 0.000 1.144 217 H CA -0.912 55.114 56.048 -0.037 0.000 1.180 217 H CB 1.784 31.574 29.762 0.047 0.000 1.758 217 H HN 0.138 nan 8.280 nan 0.000 0.541 218 I N 3.403 123.969 120.570 -0.007 0.000 2.497 218 I HA 0.389 4.560 4.170 0.001 0.000 0.284 218 I C -0.763 175.280 176.117 -0.123 0.000 1.060 218 I CA -0.960 60.280 61.300 -0.100 0.000 1.071 218 I CB 1.390 39.311 38.000 -0.133 0.000 1.216 218 I HN 0.352 nan 8.210 nan 0.000 0.442 219 V N 2.087 121.947 119.914 -0.090 0.000 3.040 219 V HA 0.638 4.759 4.120 0.001 0.000 0.312 219 V C -1.066 175.059 176.094 0.050 0.000 1.115 219 V CA -0.754 61.489 62.300 -0.095 0.000 0.998 219 V CB 2.547 34.384 31.823 0.023 0.000 1.042 219 V HN 0.317 nan 8.190 nan 0.000 0.433 220 F N 1.902 121.778 119.950 -0.125 0.000 2.404 220 F HA 0.562 5.090 4.527 0.001 0.000 0.339 220 F C 1.375 177.070 175.800 -0.176 0.000 1.105 220 F CA -0.571 57.327 58.000 -0.171 0.000 1.087 220 F CB 0.487 39.397 39.000 -0.149 0.000 1.143 220 F HN 0.974 nan 8.300 nan 0.000 0.491 221 N N 1.385 120.056 118.700 -0.048 0.000 2.714 221 N HA -0.252 4.489 4.740 0.001 0.000 0.250 221 N C 1.026 176.502 175.510 -0.056 0.000 1.117 221 N CA 0.769 53.752 53.050 -0.112 0.000 0.719 221 N CB -0.668 37.737 38.487 -0.138 0.000 1.081 221 N HN 1.137 nan 8.380 nan 0.000 0.557 222 G N -2.119 106.680 108.800 -0.002 0.000 2.213 222 G HA2 0.025 3.985 3.960 0.001 0.000 0.236 222 G HA3 0.025 3.985 3.960 0.001 0.000 0.236 222 G C -0.037 174.903 174.900 0.066 0.000 0.991 222 G CA 0.717 45.854 45.100 0.060 0.000 0.629 222 G HN 1.362 nan 8.290 nan 0.000 0.517 223 A N -1.235 121.595 122.820 0.017 0.000 2.608 223 A HA 0.761 5.082 4.320 0.001 0.000 0.292 223 A C -0.305 177.258 177.584 -0.035 0.000 1.066 223 A CA 0.119 52.147 52.037 -0.016 0.000 0.676 223 A CB 0.992 19.955 19.000 -0.062 0.000 1.277 223 A HN 1.447 nan 8.150 nan 0.000 0.413 224 V N 1.446 121.339 119.914 -0.035 0.000 2.540 224 V HA 0.412 4.533 4.120 0.001 0.000 0.297 224 V C 1.656 177.706 176.094 -0.072 0.000 1.024 224 V CA 1.851 64.116 62.300 -0.059 0.000 1.105 224 V CB 0.311 32.121 31.823 -0.021 0.000 0.938 224 V HN 2.457 nan 8.190 nan 0.000 0.482 225 G N 4.070 112.805 108.800 -0.109 0.000 2.155 225 G HA2 -0.260 3.701 3.960 0.001 0.000 0.257 225 G HA3 -0.260 3.701 3.960 0.001 0.000 0.257 225 G C 0.995 175.848 174.900 -0.078 0.000 0.983 225 G CA 0.504 45.544 45.100 -0.101 0.000 0.676 225 G HN 1.398 nan 8.290 nan 0.000 0.528 226 A N -0.644 122.127 122.820 -0.082 0.000 2.076 226 A HA 0.310 4.631 4.320 0.001 0.000 0.220 226 A C 1.792 179.318 177.584 -0.097 0.000 1.160 226 A CA 1.588 53.561 52.037 -0.107 0.000 0.653 226 A CB -0.113 18.826 19.000 -0.103 0.000 0.801 226 A HN 0.959 nan 8.150 nan 0.000 0.455 227 L N 0.853 122.035 121.223 -0.068 0.000 3.141 227 L HA 0.221 4.562 4.340 0.001 0.000 0.263 227 L C 0.195 177.012 176.870 -0.089 0.000 1.312 227 L CA -0.090 54.706 54.840 -0.073 0.000 1.012 227 L CB 0.004 42.008 42.059 -0.092 0.000 1.408 227 L HN 0.413 nan 8.230 nan 0.000 0.559 228 T N -4.322 110.197 114.554 -0.059 0.000 2.864 228 T HA 0.807 5.158 4.350 0.001 0.000 0.289 228 T C 0.654 175.396 174.700 0.070 0.000 1.082 228 T CA 0.009 62.050 62.100 -0.098 0.000 1.009 228 T CB 2.507 71.213 68.868 -0.271 0.000 1.234 228 T HN 0.299 nan 8.240 nan 0.000 0.526 229 G N 0.671 109.557 108.800 0.143 0.000 2.611 229 G HA2 -0.294 3.667 3.960 0.001 0.000 0.301 229 G HA3 -0.294 3.667 3.960 0.001 0.000 0.301 229 G C 0.867 175.782 174.900 0.025 0.000 1.233 229 G CA 1.286 46.444 45.100 0.096 0.000 0.993 229 G HN 1.663 nan 8.290 nan 0.000 0.553 230 D N -0.628 119.728 120.400 -0.073 0.000 2.384 230 D HA 0.043 4.684 4.640 0.001 0.000 0.222 230 D C 1.699 177.788 176.300 -0.351 0.000 0.976 230 D CA 1.918 55.794 54.000 -0.208 0.000 0.915 230 D CB -0.445 40.183 40.800 -0.286 0.000 0.896 230 D HN 0.702 nan 8.370 nan 0.000 0.523 231 H N -1.176 117.904 119.070 0.017 0.000 2.592 231 H HA 0.560 5.117 4.556 0.001 0.000 0.279 231 H C 1.172 176.460 175.328 -0.066 0.000 1.089 231 H CA 0.265 56.309 56.048 -0.008 0.000 1.150 231 H CB 0.193 29.941 29.762 -0.024 0.000 1.575 231 H HN 0.527 nan 8.280 nan 0.000 0.547 232 A N 1.597 124.430 122.820 0.022 0.000 2.466 232 A HA 0.248 4.569 4.320 0.001 0.000 0.238 232 A C 0.593 178.065 177.584 -0.186 0.000 1.074 232 A CA -0.326 51.685 52.037 -0.042 0.000 0.774 232 A CB 0.178 19.226 19.000 0.079 0.000 1.015 232 A HN 0.325 nan 8.150 nan 0.000 0.498 233 L N 1.510 122.434 121.223 -0.498 0.000 2.426 233 L HA 0.341 4.682 4.340 0.001 0.000 0.271 233 L C 0.916 177.580 176.870 -0.344 0.000 1.169 233 L CA -0.160 54.192 54.840 -0.813 0.000 0.836 233 L CB 0.559 41.492 42.059 -1.877 0.000 1.112 233 L HN 0.889 nan 8.230 nan 0.000 0.465 234 T N -0.127 114.398 114.554 -0.048 0.000 2.912 234 T HA 0.894 5.245 4.350 0.001 0.000 0.288 234 T C -0.379 174.453 174.700 0.220 0.000 1.030 234 T CA -0.663 61.510 62.100 0.122 0.000 1.020 234 T CB 2.428 71.376 68.868 0.135 0.000 1.056 234 T HN 0.837 nan 8.240 nan 0.000 0.480 235 A N 0.503 123.357 122.820 0.056 0.000 2.540 235 A HA 0.950 5.270 4.320 0.001 0.000 0.291 235 A C -1.400 176.120 177.584 -0.106 0.000 1.083 235 A CA -0.710 51.305 52.037 -0.037 0.000 0.650 235 A CB 0.778 19.604 19.000 -0.290 0.000 1.292 235 A HN 1.769 nan 8.150 nan 0.000 0.435 236 A N -0.420 122.361 122.820 -0.065 0.000 2.498 236 A HA 0.700 5.021 4.320 0.001 0.000 0.298 236 A C -0.548 177.054 177.584 0.030 0.000 1.075 236 A CA -0.468 51.562 52.037 -0.012 0.000 0.714 236 A CB 1.039 20.055 19.000 0.028 0.000 1.299 236 A HN 1.731 nan 8.150 nan 0.000 0.407 237 V N 1.522 121.473 119.914 0.062 0.000 2.617 237 V HA 0.388 4.509 4.120 0.001 0.000 0.304 237 V C 1.569 177.702 176.094 0.065 0.000 1.040 237 V CA 2.113 64.470 62.300 0.095 0.000 1.149 237 V CB 0.170 32.043 31.823 0.083 0.000 0.914 237 V HN 2.164 nan 8.190 nan 0.000 0.487 238 G N 3.567 112.401 108.800 0.058 0.000 2.238 238 G HA2 -0.169 3.791 3.960 0.001 0.000 0.217 238 G HA3 -0.169 3.791 3.960 0.001 0.000 0.217 238 G C 0.054 174.976 174.900 0.036 0.000 0.996 238 G CA -0.039 45.079 45.100 0.031 0.000 0.632 238 G HN 0.643 nan 8.290 nan 0.000 0.503 239 E N 0.779 121.021 120.200 0.071 0.000 2.313 239 E HA 0.505 4.856 4.350 0.001 0.000 0.276 239 E C 0.068 176.694 176.600 0.043 0.000 1.031 239 E CA -0.442 56.003 56.400 0.075 0.000 0.857 239 E CB 0.630 30.393 29.700 0.105 0.000 1.040 239 E HN 0.267 nan 8.360 nan 0.000 0.408 240 R N 1.462 121.950 120.500 -0.020 0.000 2.202 240 R HA 0.303 4.644 4.340 0.001 0.000 0.334 240 R C -0.851 175.303 176.300 -0.242 0.000 1.036 240 R CA -0.312 55.661 56.100 -0.212 0.000 0.878 240 R CB 0.962 31.181 30.300 -0.135 0.000 1.067 240 R HN 0.175 nan 8.270 nan 0.000 0.457 241 V N 4.477 124.205 119.914 -0.311 0.000 2.604 241 V HA 0.416 4.536 4.120 0.001 0.000 0.305 241 V C -0.890 175.042 176.094 -0.270 0.000 1.043 241 V CA -0.993 61.233 62.300 -0.124 0.000 0.888 241 V CB 1.897 33.849 31.823 0.215 0.000 0.995 241 V HN 0.507 nan 8.190 nan 0.000 0.429 242 L N 5.796 126.893 121.223 -0.209 0.000 2.313 242 L HA 0.734 5.075 4.340 0.001 0.000 0.283 242 L C -0.667 176.190 176.870 -0.022 0.000 1.013 242 L CA 0.022 54.769 54.840 -0.154 0.000 0.816 242 L CB 1.726 43.547 42.059 -0.397 0.000 1.236 242 L HN 0.462 nan 8.230 nan 0.000 0.419 243 V N 6.029 126.003 119.914 0.100 0.000 2.350 243 V HA 0.412 4.532 4.120 0.001 0.000 0.285 243 V C -0.217 176.000 176.094 0.205 0.000 1.014 243 V CA -0.746 61.646 62.300 0.153 0.000 0.831 243 V CB 1.548 33.443 31.823 0.120 0.000 1.000 243 V HN 0.519 nan 8.190 nan 0.000 0.433 244 V N 4.693 124.721 119.914 0.190 0.000 2.461 244 V HA 0.385 4.505 4.120 0.001 0.000 0.275 244 V C -0.230 176.072 176.094 0.345 0.000 1.047 244 V CA -0.323 62.120 62.300 0.238 0.000 0.955 244 V CB 0.994 32.902 31.823 0.141 0.000 0.988 244 V HN 0.949 nan 8.190 nan 0.000 0.471 245 H N 2.833 122.053 119.070 0.250 0.000 2.600 245 H HA 0.701 5.258 4.556 0.001 0.000 0.357 245 H C -0.267 175.170 175.328 0.182 0.000 1.106 245 H CA -0.228 55.942 56.048 0.204 0.000 1.193 245 H CB 1.673 31.586 29.762 0.251 0.000 1.594 245 H HN 0.798 nan 8.280 nan 0.000 0.526 246 S N 4.462 120.360 115.700 0.329 0.000 2.599 246 S HA 0.457 4.928 4.470 0.001 0.000 0.287 246 S C -1.248 173.466 174.600 0.190 0.000 1.105 246 S CA -0.967 57.382 58.200 0.250 0.000 0.899 246 S CB 2.492 65.813 63.200 0.202 0.000 1.100 246 S HN 0.611 nan 8.310 nan 0.000 0.482 247 Q N 0.484 120.359 119.800 0.124 0.000 2.406 247 Q HA 0.482 4.823 4.340 0.001 0.000 0.244 247 Q C -0.108 175.909 176.000 0.028 0.000 0.884 247 Q CA -0.278 55.567 55.803 0.070 0.000 0.813 247 Q CB 1.601 30.396 28.738 0.095 0.000 1.368 247 Q HN 0.996 nan 8.270 nan 0.000 0.439 248 A N 3.040 125.847 122.820 -0.022 0.000 2.208 248 A HA 0.007 4.328 4.320 0.001 0.000 0.209 248 A C 1.113 178.649 177.584 -0.080 0.000 1.161 248 A CA 1.431 53.425 52.037 -0.071 0.000 0.782 248 A CB 0.095 19.014 19.000 -0.134 0.000 0.816 248 A HN 0.642 nan 8.150 nan 0.000 0.477 249 N N -1.831 116.853 118.700 -0.028 0.000 2.149 249 N HA 0.125 4.865 4.740 0.001 0.000 0.229 249 N C 0.205 175.735 175.510 0.033 0.000 1.284 249 N CA -0.069 52.978 53.050 -0.005 0.000 0.864 249 N CB 0.525 39.017 38.487 0.008 0.000 1.169 249 N HN 0.310 nan 8.380 nan 0.000 0.478 250 R N 0.180 120.702 120.500 0.038 0.000 2.771 250 R HA 0.308 4.649 4.340 0.001 0.000 0.274 250 R C -1.413 174.908 176.300 0.034 0.000 0.987 250 R CA -0.636 55.491 56.100 0.046 0.000 0.908 250 R CB 1.011 31.347 30.300 0.060 0.000 1.213 250 R HN 0.036 nan 8.270 nan 0.000 0.468 251 D N 0.888 121.304 120.400 0.027 0.000 2.362 251 D HA 0.171 4.812 4.640 0.001 0.000 0.242 251 D C -0.291 176.007 176.300 -0.003 0.000 1.132 251 D CA 0.629 54.637 54.000 0.014 0.000 0.907 251 D CB 1.654 42.460 40.800 0.010 0.000 1.195 251 D HN 0.417 nan 8.370 nan 0.000 0.429 252 T N -0.422 114.113 114.554 -0.032 0.000 2.868 252 T HA 0.540 4.891 4.350 0.001 0.000 0.306 252 T C -1.494 173.113 174.700 -0.154 0.000 1.224 252 T CA -0.994 61.060 62.100 -0.075 0.000 1.012 252 T CB 0.985 69.818 68.868 -0.059 0.000 1.221 252 T HN 0.492 nan 8.240 nan 0.000 0.499 253 R N 2.389 122.764 120.500 -0.208 0.000 2.547 253 R HA 0.408 4.748 4.340 0.001 0.000 0.280 253 R C -3.155 172.864 176.300 -0.468 0.000 1.630 253 R CA -1.836 54.087 56.100 -0.295 0.000 1.470 253 R CB 0.637 30.838 30.300 -0.165 0.000 1.178 253 R HN 0.315 nan 8.270 nan 0.000 0.591 254 P HA -0.048 nan 4.420 nan 0.000 0.266 254 P C -1.027 175.599 177.300 -1.122 0.000 1.195 254 P CA 0.391 62.897 63.100 -0.991 0.000 0.768 254 P CB 0.354 31.425 31.700 -1.048 0.000 0.838 255 H N 1.995 120.608 119.070 -0.762 0.000 3.042 255 H HA 0.490 5.047 4.556 0.001 0.000 0.345 255 H C -1.826 173.426 175.328 -0.128 0.000 1.052 255 H CA -0.871 54.928 56.048 -0.415 0.000 1.311 255 H CB 0.678 30.385 29.762 -0.093 0.000 1.810 255 H HN 0.163 nan 8.280 nan 0.000 0.505 256 L N 6.890 127.831 121.223 -0.469 0.000 2.259 256 L HA 0.416 4.757 4.340 0.001 0.000 0.288 256 L C -0.878 175.795 176.870 -0.329 0.000 1.051 256 L CA -0.227 54.540 54.840 -0.121 0.000 0.824 256 L CB -0.095 41.926 42.059 -0.063 0.000 1.206 256 L HN 0.654 nan 8.230 nan 0.000 0.429 257 I N 6.470 127.083 120.570 0.072 0.000 2.581 257 I HA 0.236 4.407 4.170 0.001 0.000 0.285 257 I C 1.405 177.653 176.117 0.217 0.000 1.129 257 I CA 0.955 62.401 61.300 0.242 0.000 1.397 257 I CB -0.024 38.183 38.000 0.346 0.000 1.399 257 I HN 0.920 nan 8.210 nan 0.000 0.537 258 G N 4.054 112.929 108.800 0.125 0.000 2.179 258 G HA2 -0.137 3.824 3.960 0.001 0.000 0.220 258 G HA3 -0.137 3.824 3.960 0.001 0.000 0.220 258 G C 0.233 175.261 174.900 0.214 0.000 0.990 258 G CA -0.263 44.907 45.100 0.117 0.000 0.646 258 G HN 1.004 nan 8.290 nan 0.000 0.517 259 G N -1.407 107.360 108.800 -0.054 0.000 3.135 259 G HA2 0.783 4.744 3.960 0.001 0.000 0.278 259 G HA3 0.783 4.744 3.960 0.001 0.000 0.278 259 G C -1.002 173.353 174.900 -0.909 0.000 1.302 259 G CA -0.213 44.648 45.100 -0.398 0.000 0.880 259 G HN 0.610 nan 8.290 nan 0.000 0.574 260 H N -2.492 116.109 119.070 -0.782 0.000 2.960 260 H HA 0.568 5.125 4.556 0.001 0.000 0.323 260 H C -0.106 174.939 175.328 -0.472 0.000 1.326 260 H CA -0.157 55.659 56.048 -0.386 0.000 1.124 260 H CB 1.854 31.530 29.762 -0.143 0.000 1.853 260 H HN 0.800 nan 8.280 nan 0.000 0.536 261 G N 0.223 108.996 108.800 -0.046 0.000 2.547 261 G HA2 0.155 4.116 3.960 0.001 0.000 0.327 261 G HA3 0.155 4.116 3.960 0.001 0.000 0.327 261 G C -0.237 174.574 174.900 -0.147 0.000 1.118 261 G CA -0.404 44.547 45.100 -0.247 0.000 1.022 261 G HN 0.583 nan 8.290 nan 0.000 0.464 262 D N 1.159 121.570 120.400 0.018 0.000 2.117 262 D HA -0.062 4.579 4.640 0.001 0.000 0.197 262 D C -0.172 175.782 176.300 -0.577 0.000 0.987 262 D CA 1.589 55.490 54.000 -0.164 0.000 0.829 262 D CB 0.132 40.956 40.800 0.041 0.000 0.961 262 D HN 0.490 nan 8.370 nan 0.000 0.460 263 Y N -0.670 119.562 120.300 -0.114 0.000 2.346 263 Y HA 0.434 4.985 4.550 0.002 0.000 0.332 263 Y C -0.507 175.127 175.900 -0.444 0.000 0.985 263 Y CA -0.826 57.058 58.100 -0.360 0.000 1.112 263 Y CB 2.223 40.431 38.460 -0.420 0.000 1.170 263 Y HN -0.406 nan 8.280 nan 0.000 0.447 264 V N 2.842 122.458 119.914 -0.497 0.000 2.531 264 V HA 0.305 4.426 4.120 0.001 0.000 0.301 264 V C -1.057 174.777 176.094 -0.435 0.000 1.034 264 V CA -1.077 60.933 62.300 -0.482 0.000 0.865 264 V CB 2.040 33.444 31.823 -0.699 0.000 0.995 264 V HN 0.769 nan 8.190 nan 0.000 0.424 265 W N 3.697 124.958 121.300 -0.064 0.000 2.313 265 W HA 0.401 5.062 4.660 0.002 0.000 0.315 265 W C 1.053 177.544 176.519 -0.048 0.000 0.917 265 W CA -0.355 56.984 57.345 -0.010 0.000 1.626 265 W CB 1.260 30.763 29.460 0.071 0.000 1.574 265 W HN 0.855 nan 8.180 nan 0.000 0.395 266 A N 1.743 124.617 122.820 0.089 0.000 1.927 266 A HA -0.250 4.071 4.320 0.001 0.000 0.220 266 A C 1.886 179.557 177.584 0.144 0.000 1.185 266 A CA 2.697 54.824 52.037 0.149 0.000 0.639 266 A CB -0.636 18.459 19.000 0.158 0.000 0.820 266 A HN 0.419 nan 8.150 nan 0.000 0.451 267 T N -4.183 110.426 114.554 0.092 0.000 3.163 267 T HA 0.433 4.784 4.350 0.001 0.000 0.252 267 T C 1.224 175.883 174.700 -0.069 0.000 1.056 267 T CA 0.890 63.007 62.100 0.028 0.000 0.947 267 T CB -0.111 68.768 68.868 0.018 0.000 1.016 267 T HN 1.684 nan 8.240 nan 0.000 0.554 268 G N 2.195 110.971 108.800 -0.040 0.000 2.269 268 G HA2 -0.264 3.697 3.960 0.001 0.000 0.277 268 G HA3 -0.264 3.697 3.960 0.001 0.000 0.277 268 G C -0.078 174.430 174.900 -0.655 0.000 1.008 268 G CA 0.035 44.968 45.100 -0.278 0.000 0.774 268 G HN 0.546 nan 8.290 nan 0.000 0.511 269 K N 0.041 120.208 120.400 -0.389 0.000 2.316 269 K HA 0.450 4.771 4.320 0.001 0.000 0.267 269 K C 0.760 177.214 176.600 -0.243 0.000 1.025 269 K CA -1.225 54.804 56.287 -0.431 0.000 0.896 269 K CB 0.530 32.903 32.500 -0.212 0.000 1.124 269 K HN 0.006 nan 8.250 nan 0.000 0.451 270 F N 1.071 120.876 119.950 -0.242 0.000 2.373 270 F HA -0.073 4.455 4.527 0.001 0.000 0.300 270 F C 1.829 177.625 175.800 -0.007 0.000 1.080 270 F CA 0.822 58.641 58.000 -0.303 0.000 1.417 270 F CB -0.392 38.363 39.000 -0.410 0.000 1.070 270 F HN 0.372 nan 8.300 nan 0.000 0.546 271 R N -0.045 120.559 120.500 0.175 0.000 2.280 271 R HA -0.004 4.337 4.340 0.001 0.000 0.207 271 R C 0.140 176.549 176.300 0.182 0.000 1.043 271 R CA 0.251 56.444 56.100 0.156 0.000 1.006 271 R CB -0.247 30.117 30.300 0.106 0.000 0.885 271 R HN 0.204 nan 8.270 nan 0.000 0.467 272 N N 1.695 120.541 118.700 0.242 0.000 2.473 272 N HA 0.201 4.942 4.740 0.001 0.000 0.291 272 N C -2.501 173.207 175.510 0.330 0.000 1.083 272 N CA -1.475 51.715 53.050 0.232 0.000 0.951 272 N CB 1.313 39.920 38.487 0.199 0.000 1.164 272 N HN -0.050 nan 8.380 nan 0.000 0.480 273 P HA 0.162 nan 4.420 nan 0.000 0.272 273 P C -2.577 174.667 177.300 -0.093 0.000 1.223 273 P CA -0.856 62.307 63.100 0.105 0.000 0.784 273 P CB 0.039 31.761 31.700 0.037 0.000 0.923 274 P HA 0.194 nan 4.420 nan 0.000 0.277 274 P C -0.583 176.460 177.300 -0.428 0.000 1.240 274 P CA -0.102 62.479 63.100 -0.865 0.000 0.798 274 P CB 0.817 31.669 31.700 -1.413 0.000 0.979 275 D N 1.435 121.598 120.400 -0.396 0.000 2.256 275 D HA 0.307 4.948 4.640 0.001 0.000 0.250 275 D C 0.329 176.453 176.300 -0.294 0.000 1.093 275 D CA -0.007 53.842 54.000 -0.251 0.000 0.882 275 D CB 0.905 41.599 40.800 -0.178 0.000 1.185 275 D HN 0.238 nan 8.370 nan 0.000 0.437 276 L N 1.106 122.179 121.223 -0.251 0.000 2.352 276 L HA 0.272 4.612 4.340 0.001 0.000 0.269 276 L C 0.504 177.235 176.870 -0.233 0.000 1.034 276 L CA -0.918 53.729 54.840 -0.321 0.000 0.806 276 L CB 0.794 42.658 42.059 -0.325 0.000 1.244 276 L HN 0.252 nan 8.230 nan 0.000 0.447 277 D N 0.103 120.352 120.400 -0.252 0.000 2.751 277 D HA -0.156 4.485 4.640 0.001 0.000 0.233 277 D C -0.062 176.215 176.300 -0.038 0.000 1.149 277 D CA 0.813 54.716 54.000 -0.161 0.000 0.682 277 D CB -0.767 39.925 40.800 -0.180 0.000 1.068 277 D HN 0.508 nan 8.370 nan 0.000 0.429 278 Q N 0.228 120.016 119.800 -0.020 0.000 2.337 278 Q HA 0.075 4.416 4.340 0.001 0.000 0.270 278 Q C 1.794 177.979 176.000 0.308 0.000 1.002 278 Q CA 0.351 56.232 55.803 0.131 0.000 0.888 278 Q CB 0.826 29.641 28.738 0.129 0.000 1.222 278 Q HN 0.612 nan 8.270 nan 0.000 0.400 279 E N 0.898 121.288 120.200 0.315 0.000 2.102 279 E HA 0.041 4.392 4.350 0.001 0.000 0.190 279 E C -0.266 176.566 176.600 0.387 0.000 0.971 279 E CA 0.579 57.177 56.400 0.329 0.000 0.821 279 E CB 0.406 30.253 29.700 0.244 0.000 0.777 279 E HN 0.387 nan 8.360 nan 0.000 0.460 280 T N 0.495 115.228 114.554 0.299 0.000 2.916 280 T HA 0.472 4.823 4.350 0.001 0.000 0.305 280 T C -1.823 173.021 174.700 0.240 0.000 1.119 280 T CA -0.797 61.343 62.100 0.067 0.000 1.008 280 T CB 1.285 70.090 68.868 -0.105 0.000 1.129 280 T HN 0.400 nan 8.240 nan 0.000 0.480 281 W N 2.043 123.349 121.300 0.008 0.000 3.032 281 W HA 0.803 5.464 4.660 0.001 0.000 0.335 281 W C -1.701 174.807 176.519 -0.019 0.000 1.154 281 W CA -1.289 56.054 57.345 -0.005 0.000 1.204 281 W CB 1.010 30.473 29.460 0.006 0.000 1.416 281 W HN 0.450 nan 8.180 nan 0.000 0.521 282 L N 4.520 125.826 121.223 0.138 0.000 2.264 282 L HA 0.558 4.899 4.340 0.001 0.000 0.289 282 L C -0.917 176.007 176.870 0.089 0.000 1.044 282 L CA -0.870 53.992 54.840 0.038 0.000 0.807 282 L CB 0.839 42.917 42.059 0.032 0.000 1.192 282 L HN 0.703 nan 8.230 nan 0.000 0.425 283 I N 7.387 127.979 120.570 0.036 0.000 2.355 283 I HA 0.310 4.481 4.170 0.001 0.000 0.288 283 I C -2.124 174.017 176.117 0.040 0.000 0.999 283 I CA -1.955 59.386 61.300 0.069 0.000 1.163 283 I CB 1.872 39.908 38.000 0.060 0.000 1.316 283 I HN 0.439 nan 8.210 nan 0.000 0.454 284 P HA 0.069 nan 4.420 nan 0.000 0.271 284 P C 0.240 177.572 177.300 0.054 0.000 1.218 284 P CA -0.210 62.917 63.100 0.046 0.000 0.780 284 P CB 0.566 32.295 31.700 0.048 0.000 0.901 285 G N 1.295 110.124 108.800 0.047 0.000 2.353 285 G HA2 0.322 4.283 3.960 0.001 0.000 0.239 285 G HA3 0.322 4.283 3.960 0.001 0.000 0.239 285 G C 0.873 175.814 174.900 0.069 0.000 1.295 285 G CA 0.285 45.414 45.100 0.049 0.000 0.884 285 G HN 0.898 nan 8.290 nan 0.000 0.537 286 G N 0.936 109.780 108.800 0.073 0.000 2.149 286 G HA2 -0.031 3.930 3.960 0.001 0.000 0.235 286 G HA3 -0.031 3.930 3.960 0.001 0.000 0.235 286 G C 0.230 175.256 174.900 0.210 0.000 1.018 286 G CA 0.487 45.676 45.100 0.148 0.000 0.728 286 G HN 1.344 nan 8.290 nan 0.000 0.508 287 T N -1.094 113.537 114.554 0.128 0.000 2.868 287 T HA 0.853 5.204 4.350 0.001 0.000 0.306 287 T C -0.325 174.426 174.700 0.085 0.000 1.224 287 T CA 0.090 62.259 62.100 0.114 0.000 1.012 287 T CB 2.209 71.125 68.868 0.080 0.000 1.221 287 T HN 1.647 nan 8.240 nan 0.000 0.499 288 A N 0.494 123.341 122.820 0.045 0.000 2.371 288 A HA 0.956 5.277 4.320 0.001 0.000 0.311 288 A C 0.017 177.619 177.584 0.029 0.000 1.068 288 A CA -0.519 51.554 52.037 0.060 0.000 0.744 288 A CB 1.548 20.557 19.000 0.015 0.000 1.239 288 A HN 1.170 nan 8.150 nan 0.000 0.435 289 G N -0.476 108.403 108.800 0.132 0.000 2.816 289 G HA2 0.873 4.834 3.960 0.001 0.000 0.288 289 G HA3 0.873 4.834 3.960 0.001 0.000 0.288 289 G C -0.761 174.270 174.900 0.219 0.000 1.334 289 G CA -0.177 45.015 45.100 0.152 0.000 0.978 289 G HN 1.853 nan 8.290 nan 0.000 0.493 290 A N -1.244 121.740 122.820 0.273 0.000 2.488 290 A HA 0.888 5.209 4.320 0.001 0.000 0.298 290 A C -0.494 177.294 177.584 0.341 0.000 1.044 290 A CA 0.035 52.276 52.037 0.341 0.000 0.693 290 A CB 1.530 20.767 19.000 0.395 0.000 1.272 290 A HN 2.101 nan 8.150 nan 0.000 0.402 291 A N 1.228 124.192 122.820 0.241 0.000 2.355 291 A HA 0.800 5.121 4.320 0.001 0.000 0.317 291 A C -1.358 176.374 177.584 0.245 0.000 1.094 291 A CA -0.400 51.671 52.037 0.056 0.000 0.764 291 A CB 0.829 19.703 19.000 -0.210 0.000 1.230 291 A HN 1.479 nan 8.150 nan 0.000 0.448 292 F N 2.577 122.607 119.950 0.134 0.000 2.467 292 F HA 0.692 5.219 4.527 0.001 0.000 0.336 292 F C -1.220 174.706 175.800 0.210 0.000 1.123 292 F CA -0.616 57.514 58.000 0.216 0.000 0.964 292 F CB 1.297 40.497 39.000 0.333 0.000 1.136 292 F HN 0.613 nan 8.300 nan 0.000 0.447 293 Y N 3.167 123.376 120.300 -0.151 0.000 2.562 293 Y HA 0.584 5.135 4.550 0.001 0.000 0.345 293 Y C -1.166 174.539 175.900 -0.325 0.000 1.045 293 Y CA -1.081 56.901 58.100 -0.197 0.000 1.028 293 Y CB 2.219 40.423 38.460 -0.426 0.000 1.297 293 Y HN 0.514 nan 8.280 nan 0.000 0.463 294 T N 5.827 119.862 114.554 -0.864 0.000 2.786 294 T HA 0.420 4.771 4.350 0.001 0.000 0.283 294 T C -1.008 173.016 174.700 -1.126 0.000 0.992 294 T CA -0.366 61.339 62.100 -0.659 0.000 0.954 294 T CB -0.009 68.686 68.868 -0.288 0.000 0.934 294 T HN 0.338 nan 8.240 nan 0.000 0.440 295 F N 2.323 121.931 119.950 -0.570 0.000 2.495 295 F HA 0.285 4.813 4.527 0.001 0.000 0.365 295 F C 1.735 177.405 175.800 -0.216 0.000 1.090 295 F CA -0.192 57.578 58.000 -0.384 0.000 1.235 295 F CB 0.750 39.638 39.000 -0.186 0.000 1.119 295 F HN 0.463 nan 8.300 nan 0.000 0.562 296 R N 0.415 120.935 120.500 0.033 0.000 2.373 296 R HA 0.179 4.519 4.340 0.001 0.000 0.221 296 R C -0.238 176.090 176.300 0.045 0.000 0.893 296 R CA 0.125 56.236 56.100 0.019 0.000 1.049 296 R CB 0.498 30.781 30.300 -0.029 0.000 1.119 296 R HN 0.519 nan 8.270 nan 0.000 0.535 297 Q N 0.367 120.282 119.800 0.190 0.000 2.397 297 Q HA 0.408 4.749 4.340 0.001 0.000 0.275 297 Q C -2.627 173.579 176.000 0.344 0.000 1.090 297 Q CA -2.092 53.775 55.803 0.106 0.000 0.809 297 Q CB 2.787 31.505 28.738 -0.034 0.000 1.362 297 Q HN -0.047 nan 8.270 nan 0.000 0.431 298 P HA 0.582 nan 4.420 nan 0.000 0.281 298 P C -0.064 177.441 177.300 0.341 0.000 1.281 298 P CA 0.140 63.429 63.100 0.315 0.000 0.811 298 P CB 1.321 33.177 31.700 0.261 0.000 1.154 299 G N -1.455 107.494 108.800 0.249 0.000 2.422 299 G HA2 -0.033 3.928 3.960 0.001 0.000 0.607 299 G HA3 -0.033 3.928 3.960 0.001 0.000 0.607 299 G C -1.397 173.593 174.900 0.151 0.000 1.270 299 G CA -0.585 44.608 45.100 0.154 0.000 0.992 299 G HN 0.433 nan 8.290 nan 0.000 0.499 300 V N 0.832 120.769 119.914 0.038 0.000 2.432 300 V HA 0.617 4.738 4.120 0.001 0.000 0.275 300 V C -0.477 175.636 176.094 0.032 0.000 1.043 300 V CA -0.203 62.131 62.300 0.057 0.000 0.925 300 V CB 0.811 32.593 31.823 -0.068 0.000 0.985 300 V HN 0.606 nan 8.190 nan 0.000 0.466 301 Y N 2.196 122.611 120.300 0.191 0.000 2.446 301 Y HA 0.722 5.273 4.550 0.001 0.000 0.345 301 Y C 0.352 176.457 175.900 0.341 0.000 0.984 301 Y CA -0.686 57.575 58.100 0.270 0.000 1.058 301 Y CB 2.023 40.695 38.460 0.354 0.000 1.220 301 Y HN 0.685 nan 8.280 nan 0.000 0.455 302 A N 2.609 125.718 122.820 0.482 0.000 2.304 302 A HA 0.524 4.845 4.320 0.001 0.000 0.323 302 A C -1.991 175.908 177.584 0.525 0.000 1.195 302 A CA -0.550 51.800 52.037 0.522 0.000 0.826 302 A CB 0.214 19.475 19.000 0.436 0.000 1.184 302 A HN 0.680 nan 8.150 nan 0.000 0.496 303 Y N 3.770 124.325 120.300 0.425 0.000 2.417 303 Y HA 0.498 5.049 4.550 0.001 0.000 0.336 303 Y C -0.115 176.018 175.900 0.387 0.000 0.961 303 Y CA -0.645 57.687 58.100 0.385 0.000 1.215 303 Y CB 1.026 39.756 38.460 0.450 0.000 1.120 303 Y HN 0.770 nan 8.280 nan 0.000 0.499 304 V N 2.874 122.740 119.914 -0.079 0.000 3.158 304 V HA 0.588 4.709 4.120 0.001 0.000 0.311 304 V C -0.876 175.115 176.094 -0.171 0.000 1.181 304 V CA -1.250 60.975 62.300 -0.126 0.000 1.054 304 V CB 2.044 33.701 31.823 -0.276 0.000 1.085 304 V HN 0.732 nan 8.190 nan 0.000 0.446 305 N N 0.715 119.319 118.700 -0.160 0.000 2.414 305 N HA 0.182 4.923 4.740 0.001 0.000 0.256 305 N C 0.457 175.862 175.510 -0.175 0.000 1.029 305 N CA -0.096 52.873 53.050 -0.134 0.000 0.948 305 N CB 0.386 38.809 38.487 -0.106 0.000 1.102 305 N HN 0.937 nan 8.380 nan 0.000 0.496 306 H N 2.952 121.905 119.070 -0.196 0.000 2.573 306 H HA -0.039 4.518 4.556 0.001 0.000 0.279 306 H C -0.393 174.859 175.328 -0.126 0.000 1.066 306 H CA 0.458 56.404 56.048 -0.171 0.000 1.179 306 H CB -0.185 29.444 29.762 -0.222 0.000 1.303 306 H HN 0.602 nan 8.280 nan 0.000 0.626 307 N N 0.716 119.379 118.700 -0.061 0.000 2.645 307 N HA 0.054 4.795 4.740 0.001 0.000 0.233 307 N C 1.155 176.610 175.510 -0.091 0.000 1.058 307 N CA -0.300 52.726 53.050 -0.040 0.000 0.942 307 N CB 0.317 38.778 38.487 -0.044 0.000 1.210 307 N HN 0.149 nan 8.380 nan 0.000 0.512 308 L N 2.760 123.933 121.223 -0.082 0.000 2.270 308 L HA -0.249 4.092 4.340 0.001 0.000 0.217 308 L C 1.670 178.560 176.870 0.034 0.000 1.107 308 L CA 1.062 55.891 54.840 -0.018 0.000 0.772 308 L CB -0.450 41.634 42.059 0.042 0.000 0.902 308 L HN 0.711 nan 8.230 nan 0.000 0.439 309 I N -0.343 120.222 120.570 -0.008 0.000 2.193 309 I HA -0.223 3.948 4.170 0.001 0.000 0.240 309 I C 2.403 178.485 176.117 -0.057 0.000 1.084 309 I CA 1.274 62.568 61.300 -0.011 0.000 1.365 309 I CB -0.292 37.698 38.000 -0.017 0.000 1.064 309 I HN 0.242 nan 8.210 nan 0.000 0.410 310 E N 1.106 121.252 120.200 -0.090 0.000 2.204 310 E HA -0.169 4.182 4.350 0.001 0.000 0.195 310 E C 2.208 178.675 176.600 -0.222 0.000 0.990 310 E CA 1.127 57.448 56.400 -0.132 0.000 0.821 310 E CB -0.104 29.526 29.700 -0.115 0.000 0.750 310 E HN 0.520 nan 8.360 nan 0.000 0.477 311 A N 0.962 123.609 122.820 -0.289 0.000 1.826 311 A HA -0.088 4.233 4.320 0.001 0.000 0.214 311 A C 1.769 179.007 177.584 -0.577 0.000 1.212 311 A CA 0.964 52.677 52.037 -0.541 0.000 0.605 311 A CB -0.714 17.841 19.000 -0.741 0.000 0.861 311 A HN 0.156 nan 8.150 nan 0.000 0.447 312 F N 0.070 119.934 119.950 -0.143 0.000 2.456 312 F HA 0.053 4.581 4.527 0.001 0.000 0.298 312 F C 2.390 178.132 175.800 -0.095 0.000 1.104 312 F CA 1.084 59.018 58.000 -0.110 0.000 1.435 312 F CB 0.074 39.022 39.000 -0.087 0.000 1.078 312 F HN 0.195 nan 8.300 nan 0.000 0.546 313 E N -0.554 119.665 120.200 0.030 0.000 2.201 313 E HA 0.086 4.437 4.350 0.001 0.000 0.193 313 E C 1.973 178.533 176.600 -0.067 0.000 0.957 313 E CA 0.549 56.944 56.400 -0.008 0.000 0.858 313 E CB -0.232 29.461 29.700 -0.010 0.000 0.816 313 E HN 0.281 nan 8.360 nan 0.000 0.475 314 L N -0.542 120.617 121.223 -0.107 0.000 2.529 314 L HA 0.245 4.586 4.340 0.001 0.000 0.223 314 L C 1.426 178.209 176.870 -0.145 0.000 1.113 314 L CA 1.117 55.875 54.840 -0.137 0.000 0.861 314 L CB 0.230 42.208 42.059 -0.134 0.000 1.012 314 L HN 0.311 nan 8.230 nan 0.000 0.461 315 G N -1.255 107.427 108.800 -0.196 0.000 2.184 315 G HA2 -0.163 3.798 3.960 0.001 0.000 0.206 315 G HA3 -0.163 3.798 3.960 0.001 0.000 0.206 315 G C 0.581 175.207 174.900 -0.455 0.000 0.995 315 G CA -0.091 44.863 45.100 -0.243 0.000 0.651 315 G HN 0.469 nan 8.290 nan 0.000 0.511 316 A N 0.150 122.618 122.820 -0.587 0.000 3.091 316 A HA 0.845 5.166 4.320 0.001 0.000 0.264 316 A C 0.689 177.491 177.584 -1.302 0.000 1.673 316 A CA 1.118 52.499 52.037 -1.093 0.000 1.362 316 A CB -0.573 18.041 19.000 -0.643 0.000 1.137 316 A HN 2.058 nan 8.150 nan 0.000 0.617 317 A N 0.473 122.631 122.820 -1.103 0.000 2.408 317 A HA 0.770 5.090 4.320 0.001 0.000 0.295 317 A C 0.095 177.512 177.584 -0.278 0.000 1.040 317 A CA 0.130 51.803 52.037 -0.606 0.000 0.707 317 A CB 0.998 19.656 19.000 -0.571 0.000 1.235 317 A HN 1.260 nan 8.150 nan 0.000 0.418 318 G N 0.516 109.394 108.800 0.129 0.000 2.788 318 G HA2 0.703 4.664 3.960 0.001 0.000 0.293 318 G HA3 0.703 4.664 3.960 0.001 0.000 0.293 318 G C -1.209 173.812 174.900 0.203 0.000 1.305 318 G CA -0.473 44.717 45.100 0.150 0.000 1.005 318 G HN 0.708 nan 8.290 nan 0.000 0.496 319 H N -1.489 117.642 119.070 0.100 0.000 2.855 319 H HA 0.701 5.258 4.556 0.002 0.000 0.363 319 H C -1.495 173.827 175.328 -0.009 0.000 1.185 319 H CA -1.295 54.836 56.048 0.139 0.000 1.174 319 H CB 1.924 31.749 29.762 0.106 0.000 1.857 319 H HN 0.305 nan 8.280 nan 0.000 0.565 320 F N 0.361 120.475 119.950 0.272 0.000 2.569 320 F HA 0.370 4.898 4.527 0.002 0.000 0.312 320 F C -0.206 175.674 175.800 0.133 0.000 1.109 320 F CA -0.601 57.474 58.000 0.125 0.000 0.919 320 F CB 1.841 40.930 39.000 0.148 0.000 1.211 320 F HN 0.099 nan 8.300 nan 0.000 0.446 321 K N 3.607 124.142 120.400 0.226 0.000 2.483 321 K HA 0.643 4.964 4.320 0.001 0.000 0.256 321 K C -1.446 175.213 176.600 0.099 0.000 0.961 321 K CA -0.576 55.805 56.287 0.156 0.000 0.873 321 K CB 1.996 34.553 32.500 0.094 0.000 1.107 321 K HN 0.340 nan 8.250 nan 0.000 0.432 322 V N 2.384 122.363 119.914 0.107 0.000 2.547 322 V HA 0.367 4.488 4.120 0.001 0.000 0.299 322 V C 0.316 176.453 176.094 0.071 0.000 1.040 322 V CA -0.775 61.523 62.300 -0.004 0.000 0.913 322 V CB 1.681 33.463 31.823 -0.068 0.000 0.992 322 V HN 0.861 nan 8.190 nan 0.000 0.449 323 T N 0.680 115.260 114.554 0.043 0.000 2.925 323 T HA 0.941 5.292 4.350 0.001 0.000 0.285 323 T C 0.087 174.833 174.700 0.078 0.000 1.021 323 T CA 0.033 62.174 62.100 0.068 0.000 1.042 323 T CB 1.819 70.718 68.868 0.052 0.000 1.037 323 T HN 1.651 nan 8.240 nan 0.000 0.481 324 G N 0.503 109.358 108.800 0.092 0.000 2.340 324 G HA2 0.262 4.222 3.960 0.001 0.000 0.282 324 G HA3 0.262 4.222 3.960 0.001 0.000 0.282 324 G C -1.673 173.297 174.900 0.116 0.000 1.312 324 G CA -0.799 44.356 45.100 0.092 0.000 0.942 324 G HN 0.979 nan 8.290 nan 0.000 0.495 325 E N -0.035 120.230 120.200 0.107 0.000 2.216 325 E HA 0.366 4.717 4.350 0.001 0.000 0.279 325 E C -0.369 176.327 176.600 0.160 0.000 0.997 325 E CA -0.950 55.529 56.400 0.131 0.000 0.817 325 E CB 1.031 30.786 29.700 0.091 0.000 1.096 325 E HN 0.571 nan 8.360 nan 0.000 0.393 326 W N 5.053 126.383 121.300 0.050 0.000 2.216 326 W HA 0.096 4.756 4.660 0.001 0.000 0.326 326 W C -0.593 175.956 176.519 0.051 0.000 1.319 326 W CA -0.185 57.192 57.345 0.053 0.000 1.213 326 W CB 0.862 30.346 29.460 0.040 0.000 1.171 326 W HN 0.510 nan 8.180 nan 0.000 0.557 327 N N 4.417 122.738 118.700 -0.632 0.000 2.501 327 N HA 0.037 4.778 4.740 0.001 0.000 0.245 327 N C 0.343 175.592 175.510 -0.435 0.000 0.974 327 N CA -0.087 52.738 53.050 -0.376 0.000 0.941 327 N CB 0.609 38.920 38.487 -0.293 0.000 1.122 327 N HN 0.349 nan 8.380 nan 0.000 0.507 328 D N 1.735 122.109 120.400 -0.043 0.000 2.312 328 D HA -0.136 4.505 4.640 0.001 0.000 0.211 328 D C 0.681 177.020 176.300 0.064 0.000 0.964 328 D CA 0.714 54.802 54.000 0.146 0.000 0.877 328 D CB 0.428 41.360 40.800 0.220 0.000 0.924 328 D HN 0.660 nan 8.370 nan 0.000 0.515 329 D N 0.168 120.566 120.400 -0.004 0.000 2.097 329 D HA -0.126 4.514 4.640 0.001 0.000 0.197 329 D C 2.001 178.296 176.300 -0.009 0.000 0.984 329 D CA 0.434 54.435 54.000 0.001 0.000 0.826 329 D CB 0.024 40.817 40.800 -0.013 0.000 0.973 329 D HN -0.045 nan 8.370 nan 0.000 0.460 330 L N -0.330 120.855 121.223 -0.064 0.000 2.046 330 L HA 0.158 4.499 4.340 0.001 0.000 0.208 330 L C 0.933 177.796 176.870 -0.012 0.000 1.077 330 L CA 1.344 56.145 54.840 -0.065 0.000 0.747 330 L CB -0.332 41.637 42.059 -0.150 0.000 0.896 330 L HN 0.286 nan 8.230 nan 0.000 0.432 331 M N -2.172 117.436 119.600 0.013 0.000 2.449 331 M HA 0.356 4.837 4.480 0.001 0.000 0.291 331 M C -1.336 175.206 176.300 0.403 0.000 1.148 331 M CA -0.168 55.245 55.300 0.188 0.000 0.925 331 M CB 1.852 34.604 32.600 0.253 0.000 1.767 331 M HN -0.124 nan 8.290 nan 0.000 0.503 332 T N 1.156 115.901 114.554 0.318 0.000 2.886 332 T HA 0.392 4.743 4.350 0.001 0.000 0.330 332 T C -1.757 173.029 174.700 0.144 0.000 1.488 332 T CA -0.383 61.892 62.100 0.291 0.000 1.054 332 T CB 1.928 70.939 68.868 0.238 0.000 1.348 332 T HN 0.712 nan 8.240 nan 0.000 0.489 333 S N 2.491 118.234 115.700 0.071 0.000 2.416 333 S HA 0.384 4.855 4.470 0.001 0.000 0.287 333 S C 1.339 175.956 174.600 0.029 0.000 1.139 333 S CA -0.615 57.600 58.200 0.026 0.000 1.058 333 S CB 0.108 63.292 63.200 -0.026 0.000 0.967 333 S HN 0.526 nan 8.310 nan 0.000 0.495 334 V N 5.539 125.473 119.914 0.034 0.000 2.323 334 V HA 0.052 4.173 4.120 0.001 0.000 0.244 334 V C 0.472 176.575 176.094 0.015 0.000 1.041 334 V CA 0.950 63.267 62.300 0.029 0.000 1.025 334 V CB -0.120 31.722 31.823 0.031 0.000 0.656 334 V HN 0.715 nan 8.190 nan 0.000 0.451 335 V N 0.867 120.787 119.914 0.010 0.000 2.482 335 V HA 0.333 4.454 4.120 0.001 0.000 0.295 335 V C -0.272 175.819 176.094 -0.004 0.000 1.026 335 V CA -1.159 61.143 62.300 0.003 0.000 0.856 335 V CB 1.581 33.407 31.823 0.004 0.000 1.001 335 V HN 0.291 nan 8.190 nan 0.000 0.424 336 K N 4.148 124.541 120.400 -0.012 0.000 2.295 336 K HA 0.380 4.701 4.320 0.001 0.000 0.270 336 K C -2.331 174.259 176.600 -0.017 0.000 1.011 336 K CA -1.339 54.935 56.287 -0.021 0.000 0.953 336 K CB 0.325 32.808 32.500 -0.029 0.000 0.956 336 K HN 0.422 nan 8.250 nan 0.000 0.477 337 P HA -0.040 nan 4.420 nan 0.000 0.261 337 P C -1.307 175.984 177.300 -0.015 0.000 1.173 337 P CA 0.428 63.518 63.100 -0.016 0.000 0.760 337 P CB 0.616 32.303 31.700 -0.020 0.000 0.783 338 A N 2.179 124.992 122.820 -0.012 0.000 2.601 338 A HA 0.540 4.861 4.320 0.001 0.000 0.291 338 A C -0.561 177.018 177.584 -0.009 0.000 1.075 338 A CA -0.618 51.413 52.037 -0.011 0.000 0.671 338 A CB 0.730 19.724 19.000 -0.010 0.000 1.277 338 A HN 0.286 nan 8.150 nan 0.000 0.417 339 S N 1.411 117.106 115.700 -0.008 0.000 2.525 339 S HA 0.286 4.756 4.470 0.001 0.000 0.285 339 S C 0.808 175.404 174.600 -0.005 0.000 1.283 339 S CA 0.087 58.283 58.200 -0.007 0.000 1.072 339 S CB -0.225 62.971 63.200 -0.007 0.000 0.867 339 S HN 0.551 nan 8.310 nan 0.000 0.492 340 M N 0.000 119.597 119.600 -0.005 0.000 2.572 340 M HA 0.000 4.481 4.480 0.001 0.000 0.227 340 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 340 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 340 M HN 0.000 nan 8.290 nan 0.000 0.411