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 2xrf_1_B DATA FIRST_RESID 23 DATA SEQUENCE RFVHVKNPYL DLMDEDILYH LDLGTKTHNL PAMFGDVKFV CVGGSPNRMK DATA SEQUENCE AFALFMHKEL GFEXXXXXIK DICAGTDRYC MYKTGPVLAI SHGMGIPSIS DATA SEQUENCE IMLHELIKLL HHARCCDVTI IRIGTSGGIG IAPGTVVITD IAVDSFFKPR DATA SEQUENCE FEQVILDNIV TRSTELDKEL SEELFNCSKE IPNFPTLVGH TMCTYDFYEG DATA SEQUENCE QGRLDGALCS FSREKKLDYL KRAFKAGVRN IEMESTVFAA MCGLCGLKAA DATA SEQUENCE VVCVTLLDRL DCDQINLPHD VLVEYQQRPQ LLISNFIRRR LGL 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 23 R HA 0.000 nan 4.340 nan 0.000 0.208 23 R C 0.000 176.179 176.300 -0.202 0.000 0.893 23 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 23 R CB 0.000 30.267 30.300 -0.056 0.000 0.687 24 F N 2.618 122.620 119.950 0.087 0.000 2.443 24 F HA 0.229 4.756 4.527 0.000 0.000 0.353 24 F C 0.901 176.793 175.800 0.153 0.000 1.101 24 F CA -0.131 57.931 58.000 0.103 0.000 1.226 24 F CB 1.261 40.325 39.000 0.106 0.000 1.140 24 F HN 0.034 nan 8.300 nan 0.000 0.557 25 V N 4.802 124.848 119.914 0.221 0.000 2.508 25 V HA 0.117 4.238 4.120 0.001 0.000 0.281 25 V C 0.167 176.370 176.094 0.182 0.000 1.041 25 V CA -0.202 62.130 62.300 0.053 0.000 1.016 25 V CB -0.252 31.571 31.823 -0.001 0.000 0.984 25 V HN 0.729 nan 8.190 nan 0.000 0.478 26 H N 3.302 122.434 119.070 0.103 0.000 2.768 26 H HA 0.745 5.301 4.556 0.001 0.000 0.371 26 H C -0.565 174.670 175.328 -0.155 0.000 1.151 26 H CA -1.001 55.068 56.048 0.035 0.000 1.165 26 H CB 1.664 31.452 29.762 0.044 0.000 1.722 26 H HN 0.462 nan 8.280 nan 0.000 0.543 27 V N -0.191 119.549 119.914 -0.290 0.000 3.170 27 V HA 0.401 4.522 4.120 0.001 0.000 0.309 27 V C 0.238 176.301 176.094 -0.051 0.000 1.071 27 V CA -0.940 61.222 62.300 -0.231 0.000 1.063 27 V CB 1.086 32.700 31.823 -0.349 0.000 1.123 27 V HN 0.798 nan 8.190 nan 0.000 0.464 28 K N 2.242 122.632 120.400 -0.016 0.000 2.961 28 K HA 0.401 4.722 4.320 0.001 0.000 0.187 28 K C -0.685 175.930 176.600 0.026 0.000 1.110 28 K CA -0.129 56.172 56.287 0.023 0.000 0.968 28 K CB 0.149 32.675 32.500 0.044 0.000 1.287 28 K HN 0.776 nan 8.250 nan 0.000 0.578 29 N N 1.482 120.189 118.700 0.012 0.000 2.571 29 N HA 0.169 4.910 4.740 0.001 0.000 0.286 29 N C -2.132 173.404 175.510 0.042 0.000 1.138 29 N CA -1.593 51.494 53.050 0.061 0.000 0.859 29 N CB 1.550 40.085 38.487 0.080 0.000 1.414 29 N HN 0.006 nan 8.380 nan 0.000 0.529 30 P HA -0.010 nan 4.420 nan 0.000 0.229 30 P C 0.611 177.835 177.300 -0.128 0.000 1.160 30 P CA 0.819 63.865 63.100 -0.089 0.000 0.777 30 P CB 0.249 31.839 31.700 -0.183 0.000 0.814 31 Y N -0.595 119.717 120.300 0.020 0.000 2.420 31 Y HA -0.013 4.538 4.550 0.001 0.000 0.292 31 Y C 2.444 178.369 175.900 0.043 0.000 1.119 31 Y CA 0.236 58.353 58.100 0.028 0.000 1.229 31 Y CB -0.870 37.605 38.460 0.024 0.000 1.026 31 Y HN -0.165 nan 8.280 nan 0.000 0.554 32 L N 1.151 122.487 121.223 0.188 0.000 1.989 32 L HA -0.234 4.107 4.340 0.001 0.000 0.211 32 L C 2.159 179.132 176.870 0.173 0.000 1.071 32 L CA 2.702 57.642 54.840 0.165 0.000 0.749 32 L CB -1.244 40.887 42.059 0.120 0.000 0.890 32 L HN 0.389 nan 8.230 nan 0.000 0.431 33 D N -1.143 119.345 120.400 0.147 0.000 2.310 33 D HA -0.081 4.560 4.640 0.001 0.000 0.212 33 D C 1.992 178.354 176.300 0.103 0.000 0.965 33 D CA 1.347 55.434 54.000 0.146 0.000 0.879 33 D CB -0.596 40.279 40.800 0.124 0.000 0.921 33 D HN 0.493 nan 8.370 nan 0.000 0.510 34 L N -1.009 120.269 121.223 0.091 0.000 2.554 34 L HA 0.207 4.548 4.340 0.001 0.000 0.226 34 L C 1.216 178.139 176.870 0.088 0.000 1.137 34 L CA 0.046 54.932 54.840 0.075 0.000 0.863 34 L CB -0.285 41.813 42.059 0.064 0.000 0.985 34 L HN 0.298 nan 8.230 nan 0.000 0.451 35 M N -0.293 119.370 119.600 0.105 0.000 2.255 35 M HA 0.056 4.537 4.480 0.001 0.000 0.336 35 M C 0.782 177.124 176.300 0.070 0.000 1.135 35 M CA -0.236 55.119 55.300 0.091 0.000 1.145 35 M CB 0.960 33.622 32.600 0.104 0.000 1.473 35 M HN -0.076 nan 8.290 nan 0.000 0.462 36 D N 1.357 121.788 120.400 0.052 0.000 2.103 36 D HA -0.064 4.576 4.640 0.001 0.000 0.199 36 D C 0.229 176.546 176.300 0.028 0.000 0.978 36 D CA 1.366 55.388 54.000 0.036 0.000 0.829 36 D CB 0.299 41.116 40.800 0.028 0.000 0.981 36 D HN 0.736 nan 8.370 nan 0.000 0.464 37 E N -0.174 120.043 120.200 0.029 0.000 2.393 37 E HA 0.436 4.787 4.350 0.001 0.000 0.273 37 E C -1.520 175.095 176.600 0.026 0.000 0.918 37 E CA -0.923 55.483 56.400 0.011 0.000 0.773 37 E CB 2.183 31.890 29.700 0.012 0.000 1.275 37 E HN -0.326 nan 8.360 nan 0.000 0.451 38 D N 1.782 122.177 120.400 -0.008 0.000 2.425 38 D HA 0.356 4.996 4.640 0.001 0.000 0.240 38 D C -1.165 175.171 176.300 0.059 0.000 1.080 38 D CA -0.552 53.478 54.000 0.050 0.000 0.836 38 D CB 1.114 41.984 40.800 0.116 0.000 1.125 38 D HN 0.499 nan 8.370 nan 0.000 0.525 39 I N 4.521 125.148 120.570 0.094 0.000 2.307 39 I HA 0.197 4.368 4.170 0.001 0.000 0.289 39 I C 0.145 176.353 176.117 0.152 0.000 1.021 39 I CA -0.650 60.719 61.300 0.115 0.000 1.224 39 I CB 1.208 39.277 38.000 0.116 0.000 1.376 39 I HN 0.257 nan 8.210 nan 0.000 0.470 40 L N 7.275 128.586 121.223 0.148 0.000 2.399 40 L HA 0.091 4.432 4.340 0.001 0.000 0.257 40 L C 1.103 178.073 176.870 0.167 0.000 1.236 40 L CA -0.244 54.694 54.840 0.163 0.000 1.144 40 L CB -0.604 41.526 42.059 0.119 0.000 1.379 40 L HN 0.639 nan 8.230 nan 0.000 0.414 41 Y N 1.873 122.202 120.300 0.048 0.000 2.069 41 Y HA -0.355 4.195 4.550 0.001 0.000 0.278 41 Y C 2.222 178.072 175.900 -0.084 0.000 1.175 41 Y CA 2.284 60.344 58.100 -0.065 0.000 1.134 41 Y CB -0.097 38.243 38.460 -0.201 0.000 0.965 41 Y HN 0.547 nan 8.280 nan 0.000 0.498 42 H N -1.032 118.103 119.070 0.107 0.000 2.470 42 H HA 0.036 4.592 4.556 0.001 0.000 0.289 42 H C 2.046 177.455 175.328 0.136 0.000 1.033 42 H CA 1.429 57.527 56.048 0.084 0.000 1.331 42 H CB -0.202 29.757 29.762 0.329 0.000 1.414 42 H HN 0.327 nan 8.280 nan 0.000 0.545 43 L N -0.295 121.054 121.223 0.209 0.000 2.418 43 L HA -0.012 4.329 4.340 0.001 0.000 0.218 43 L C 0.394 177.281 176.870 0.028 0.000 1.125 43 L CA 0.452 55.364 54.840 0.120 0.000 0.835 43 L CB 0.117 42.199 42.059 0.037 0.000 0.953 43 L HN 0.290 nan 8.230 nan 0.000 0.454 44 D N 0.221 120.614 120.400 -0.012 0.000 2.800 44 D HA -0.183 4.458 4.640 0.001 0.000 0.232 44 D C -0.533 175.759 176.300 -0.014 0.000 1.137 44 D CA 0.603 54.583 54.000 -0.034 0.000 0.718 44 D CB -0.956 39.814 40.800 -0.050 0.000 1.084 44 D HN 0.148 nan 8.370 nan 0.000 0.432 45 L N -0.982 120.224 121.223 -0.029 0.000 2.301 45 L HA 0.946 5.287 4.340 0.001 0.000 0.264 45 L C 0.980 177.899 176.870 0.082 0.000 1.016 45 L CA -0.390 54.373 54.840 -0.129 0.000 0.821 45 L CB 2.341 44.278 42.059 -0.202 0.000 1.346 45 L HN 0.107 nan 8.230 nan 0.000 0.429 46 G N -1.485 107.438 108.800 0.206 0.000 2.673 46 G HA2 0.399 4.360 3.960 0.001 0.000 0.292 46 G HA3 0.399 4.360 3.960 0.001 0.000 0.292 46 G C 0.201 175.181 174.900 0.133 0.000 1.450 46 G CA 0.261 45.459 45.100 0.163 0.000 0.837 46 G HN 0.621 nan 8.290 nan 0.000 0.505 47 T N -2.564 111.987 114.554 -0.005 0.000 2.915 47 T HA 0.049 4.399 4.350 0.001 0.000 0.269 47 T C 2.232 176.928 174.700 -0.007 0.000 1.071 47 T CA 2.272 64.328 62.100 -0.074 0.000 1.132 47 T CB -0.181 68.537 68.868 -0.250 0.000 0.878 47 T HN 0.878 nan 8.240 nan 0.000 0.479 48 K N 1.718 122.125 120.400 0.012 0.000 2.099 48 K HA 0.101 4.421 4.320 0.001 0.000 0.203 48 K C 2.583 179.178 176.600 -0.008 0.000 1.047 48 K CA 1.544 57.833 56.287 0.005 0.000 0.963 48 K CB -1.535 30.969 32.500 0.007 0.000 0.759 48 K HN 0.706 nan 8.250 nan 0.000 0.451 49 T N -1.700 112.856 114.554 0.003 0.000 3.023 49 T HA 0.090 4.440 4.350 0.001 0.000 0.266 49 T C 0.522 175.004 174.700 -0.364 0.000 1.093 49 T CA 0.714 62.734 62.100 -0.134 0.000 1.129 49 T CB -0.326 68.493 68.868 -0.083 0.000 0.899 49 T HN 0.589 nan 8.240 nan 0.000 0.491 50 H N 0.181 119.267 119.070 0.027 0.000 2.797 50 H HA 0.573 5.130 4.556 0.001 0.000 0.372 50 H C -0.718 174.629 175.328 0.031 0.000 1.168 50 H CA -1.061 55.008 56.048 0.036 0.000 1.163 50 H CB 1.060 30.868 29.762 0.077 0.000 1.778 50 H HN -0.023 nan 8.280 nan 0.000 0.551 51 N N 2.535 121.317 118.700 0.137 0.000 2.918 51 N HA 0.068 4.808 4.740 0.001 0.000 0.247 51 N C 0.484 176.055 175.510 0.102 0.000 1.117 51 N CA 0.052 53.151 53.050 0.081 0.000 1.005 51 N CB 0.004 38.508 38.487 0.029 0.000 1.297 51 N HN 0.605 nan 8.380 nan 0.000 0.513 52 L N 2.328 123.655 121.223 0.172 0.000 2.046 52 L HA -0.056 4.285 4.340 0.001 0.000 0.208 52 L C -0.624 176.386 176.870 0.234 0.000 1.077 52 L CA 1.196 56.211 54.840 0.292 0.000 0.747 52 L CB -1.453 40.799 42.059 0.322 0.000 0.896 52 L HN 0.320 nan 8.230 nan 0.000 0.432 53 P HA -0.164 nan 4.420 nan 0.000 0.216 53 P C 1.427 178.766 177.300 0.066 0.000 1.150 53 P CA 1.771 64.939 63.100 0.112 0.000 0.837 53 P CB 0.036 31.781 31.700 0.075 0.000 0.786 54 A N -1.248 121.586 122.820 0.023 0.000 1.898 54 A HA -0.086 4.234 4.320 0.001 0.000 0.214 54 A C 2.118 179.639 177.584 -0.105 0.000 1.183 54 A CA 1.405 53.427 52.037 -0.025 0.000 0.622 54 A CB -1.282 17.702 19.000 -0.027 0.000 0.824 54 A HN 0.086 nan 8.150 nan 0.000 0.444 55 M N -2.049 117.420 119.600 -0.218 0.000 2.254 55 M HA 0.040 4.521 4.480 0.001 0.000 0.265 55 M C 0.597 176.461 176.300 -0.727 0.000 1.066 55 M CA 1.383 56.324 55.300 -0.599 0.000 1.123 55 M CB -0.004 31.988 32.600 -1.014 0.000 1.388 55 M HN 0.471 nan 8.290 nan 0.000 0.425 56 F N -2.444 117.537 119.950 0.052 0.000 2.856 56 F HA 0.373 4.901 4.527 0.001 0.000 0.338 56 F C 1.950 177.780 175.800 0.050 0.000 1.100 56 F CA -0.337 57.694 58.000 0.053 0.000 1.150 56 F CB -0.880 38.152 39.000 0.054 0.000 1.101 56 F HN -0.004 nan 8.300 nan 0.000 0.548 57 G N 1.039 109.944 108.800 0.176 0.000 2.475 57 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 57 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 57 G C 1.332 176.289 174.900 0.095 0.000 1.125 57 G CA 1.615 46.793 45.100 0.130 0.000 0.755 57 G HN 0.449 nan 8.290 nan 0.000 0.565 58 D N 0.168 120.617 120.400 0.082 0.000 2.340 58 D HA 0.021 4.662 4.640 0.001 0.000 0.220 58 D C 0.896 177.233 176.300 0.063 0.000 1.039 58 D CA -0.237 53.798 54.000 0.058 0.000 0.866 58 D CB -0.404 40.426 40.800 0.050 0.000 0.913 58 D HN 0.136 nan 8.370 nan 0.000 0.523 59 V N 1.387 121.363 119.914 0.102 0.000 2.599 59 V HA -0.010 4.111 4.120 0.001 0.000 0.300 59 V C 1.271 177.355 176.094 -0.018 0.000 1.034 59 V CA 0.433 62.795 62.300 0.103 0.000 1.115 59 V CB 1.248 33.173 31.823 0.171 0.000 0.934 59 V HN 0.106 nan 8.190 nan 0.000 0.485 60 K N 3.416 123.744 120.400 -0.120 0.000 2.511 60 K HA 0.278 4.599 4.320 0.001 0.000 0.209 60 K C -0.457 175.771 176.600 -0.621 0.000 1.301 60 K CA 0.457 56.467 56.287 -0.463 0.000 0.967 60 K CB 0.893 32.936 32.500 -0.761 0.000 1.109 60 K HN 0.530 nan 8.250 nan 0.000 0.561 61 F N 1.230 121.264 119.950 0.139 0.000 2.499 61 F HA 0.359 4.887 4.527 0.001 0.000 0.333 61 F C -0.156 175.755 175.800 0.185 0.000 1.138 61 F CA -1.179 56.930 58.000 0.182 0.000 0.945 61 F CB 1.761 40.897 39.000 0.226 0.000 1.181 61 F HN -0.438 nan 8.300 nan 0.000 0.435 62 V N 2.509 122.601 119.914 0.296 0.000 2.370 62 V HA 0.431 4.552 4.120 0.001 0.000 0.283 62 V C -0.512 175.710 176.094 0.214 0.000 1.023 62 V CA -0.678 61.756 62.300 0.223 0.000 0.857 62 V CB 1.439 33.341 31.823 0.131 0.000 0.985 62 V HN 0.906 nan 8.190 nan 0.000 0.443 63 C N 5.300 124.707 119.300 0.178 0.000 2.319 63 C HA 0.758 5.219 4.460 0.001 0.000 0.323 63 C C 0.126 175.089 174.990 -0.044 0.000 1.277 63 C CA -0.794 58.229 59.018 0.008 0.000 1.517 63 C CB 0.939 28.564 27.740 -0.191 0.000 2.206 63 C HN 0.802 nan 8.230 nan 0.000 0.486 64 V N 1.740 121.617 119.914 -0.062 0.000 2.680 64 V HA 1.086 5.206 4.120 0.001 0.000 0.309 64 V C -0.104 175.935 176.094 -0.093 0.000 1.052 64 V CA -0.033 62.262 62.300 -0.010 0.000 0.908 64 V CB 1.471 33.371 31.823 0.129 0.000 1.001 64 V HN 1.127 nan 8.190 nan 0.000 0.431 65 G N 1.668 110.352 108.800 -0.193 0.000 2.692 65 G HA2 0.576 4.537 3.960 0.001 0.000 0.291 65 G HA3 0.576 4.537 3.960 0.001 0.000 0.291 65 G C 0.399 174.807 174.900 -0.819 0.000 1.423 65 G CA -0.094 44.775 45.100 -0.385 0.000 0.843 65 G HN 1.191 nan 8.290 nan 0.000 0.486 66 G N -0.316 107.999 108.800 -0.808 0.000 2.402 66 G HA2 0.118 4.078 3.960 0.001 0.000 0.216 66 G HA3 0.118 4.078 3.960 0.001 0.000 0.216 66 G C 1.063 175.815 174.900 -0.247 0.000 1.162 66 G CA 1.434 46.161 45.100 -0.622 0.000 0.777 66 G HN 0.991 nan 8.290 nan 0.000 0.539 67 S N 0.861 116.468 115.700 -0.155 0.000 2.489 67 S HA 0.408 4.878 4.470 0.001 0.000 0.277 67 S C -1.203 173.396 174.600 -0.002 0.000 1.230 67 S CA -1.366 56.800 58.200 -0.056 0.000 1.053 67 S CB 1.699 64.876 63.200 -0.038 0.000 0.955 67 S HN -0.067 nan 8.310 nan 0.000 0.488 68 P HA -0.050 nan 4.420 nan 0.000 0.216 68 P C 0.949 178.324 177.300 0.125 0.000 1.153 68 P CA 0.930 64.102 63.100 0.119 0.000 0.848 68 P CB 0.115 31.880 31.700 0.109 0.000 0.787 69 N N -0.804 117.937 118.700 0.068 0.000 2.120 69 N HA -0.139 4.602 4.740 0.001 0.000 0.188 69 N C 1.831 177.360 175.510 0.032 0.000 1.024 69 N CA 0.918 53.994 53.050 0.044 0.000 0.852 69 N CB -0.721 37.784 38.487 0.030 0.000 1.003 69 N HN 0.074 nan 8.380 nan 0.000 0.424 70 R N 0.251 120.769 120.500 0.030 0.000 2.075 70 R HA 0.004 4.345 4.340 0.001 0.000 0.232 70 R C 1.495 177.844 176.300 0.082 0.000 1.126 70 R CA 1.024 57.142 56.100 0.030 0.000 0.963 70 R CB -0.013 30.285 30.300 -0.004 0.000 0.858 70 R HN 0.116 nan 8.270 nan 0.000 0.435 71 M N 0.720 120.380 119.600 0.099 0.000 2.254 71 M HA -0.081 4.400 4.480 0.001 0.000 0.265 71 M C 2.060 178.470 176.300 0.183 0.000 1.066 71 M CA 1.287 56.703 55.300 0.194 0.000 1.123 71 M CB -0.784 31.937 32.600 0.202 0.000 1.388 71 M HN 0.076 nan 8.290 nan 0.000 0.425 72 K N 0.333 120.723 120.400 -0.018 0.000 2.057 72 K HA -0.049 4.272 4.320 0.001 0.000 0.206 72 K C 1.960 178.424 176.600 -0.227 0.000 1.050 72 K CA 1.388 57.382 56.287 -0.490 0.000 0.935 72 K CB 0.026 32.261 32.500 -0.442 0.000 0.715 72 K HN 0.198 nan 8.250 nan 0.000 0.439 73 A N 0.746 123.536 122.820 -0.051 0.000 1.933 73 A HA -0.160 4.161 4.320 0.001 0.000 0.218 73 A C 1.970 179.607 177.584 0.088 0.000 1.175 73 A CA 1.304 53.346 52.037 0.008 0.000 0.628 73 A CB -0.769 18.242 19.000 0.018 0.000 0.814 73 A HN 0.548 nan 8.150 nan 0.000 0.444 74 F N 1.027 120.991 119.950 0.024 0.000 2.102 74 F HA -0.024 4.503 4.527 0.001 0.000 0.298 74 F C 2.445 178.354 175.800 0.182 0.000 1.105 74 F CA 1.276 59.346 58.000 0.117 0.000 1.239 74 F CB -0.459 38.596 39.000 0.092 0.000 0.991 74 F HN 0.234 nan 8.300 nan 0.000 0.474 75 A N 0.897 123.730 122.820 0.021 0.000 1.902 75 A HA -0.110 4.211 4.320 0.001 0.000 0.217 75 A C 2.312 179.859 177.584 -0.061 0.000 1.181 75 A CA 1.740 53.755 52.037 -0.036 0.000 0.623 75 A CB -1.226 17.829 19.000 0.091 0.000 0.818 75 A HN 0.512 nan 8.150 nan 0.000 0.443 76 L N -1.939 119.249 121.223 -0.060 0.000 2.083 76 L HA -0.173 4.167 4.340 0.001 0.000 0.209 76 L C 2.499 179.393 176.870 0.040 0.000 1.083 76 L CA 1.682 56.507 54.840 -0.025 0.000 0.752 76 L CB -0.553 41.482 42.059 -0.041 0.000 0.899 76 L HN 0.545 nan 8.230 nan 0.000 0.433 77 F N 0.183 120.052 119.950 -0.134 0.000 2.102 77 F HA -0.249 4.279 4.527 0.001 0.000 0.298 77 F C 2.518 178.199 175.800 -0.198 0.000 1.105 77 F CA 1.511 59.423 58.000 -0.147 0.000 1.239 77 F CB -0.110 38.800 39.000 -0.150 0.000 0.991 77 F HN -0.052 nan 8.300 nan 0.000 0.474 78 M N -0.259 119.095 119.600 -0.409 0.000 2.213 78 M HA -0.191 4.290 4.480 0.001 0.000 0.263 78 M C 2.208 178.333 176.300 -0.291 0.000 1.062 78 M CA 1.690 56.698 55.300 -0.486 0.000 1.105 78 M CB -1.788 30.527 32.600 -0.474 0.000 1.385 78 M HN 0.370 nan 8.290 nan 0.000 0.417 79 H N 0.722 119.682 119.070 -0.183 0.000 2.319 79 H HA -0.136 4.421 4.556 0.001 0.000 0.299 79 H C 1.978 177.205 175.328 -0.168 0.000 1.092 79 H CA 2.278 58.315 56.048 -0.017 0.000 1.302 79 H CB 0.207 30.013 29.762 0.073 0.000 1.373 79 H HN 0.309 nan 8.280 nan 0.000 0.497 80 K N -0.039 120.298 120.400 -0.106 0.000 2.002 80 K HA -0.133 4.188 4.320 0.001 0.000 0.209 80 K C 2.212 178.596 176.600 -0.359 0.000 1.048 80 K CA 1.395 57.568 56.287 -0.190 0.000 0.930 80 K CB 0.024 32.446 32.500 -0.130 0.000 0.714 80 K HN 0.353 nan 8.250 nan 0.000 0.438 81 E N 1.113 121.010 120.200 -0.506 0.000 2.085 81 E HA -0.179 4.171 4.350 0.001 0.000 0.194 81 E C 2.002 178.313 176.600 -0.481 0.000 0.994 81 E CA 1.146 57.228 56.400 -0.530 0.000 0.801 81 E CB -0.220 29.058 29.700 -0.703 0.000 0.743 81 E HN 0.332 nan 8.360 nan 0.000 0.453 82 L N -0.399 120.463 121.223 -0.600 0.000 2.552 82 L HA 0.044 4.384 4.340 0.001 0.000 0.227 82 L C 1.255 177.572 176.870 -0.922 0.000 1.146 82 L CA 0.544 54.918 54.840 -0.777 0.000 0.858 82 L CB -0.261 41.188 42.059 -1.017 0.000 0.969 82 L HN 0.229 nan 8.230 nan 0.000 0.451 83 G N -0.574 107.803 108.800 -0.706 0.000 2.171 83 G HA2 -0.256 3.705 3.960 0.001 0.000 0.238 83 G HA3 -0.256 3.705 3.960 0.001 0.000 0.238 83 G C -0.076 174.610 174.900 -0.356 0.000 1.039 83 G CA -0.420 44.409 45.100 -0.452 0.000 0.759 83 G HN 0.095 nan 8.290 nan 0.000 0.501 84 F N -0.455 119.297 119.950 -0.330 0.000 2.410 84 F HA 0.823 5.351 4.527 0.001 0.000 0.324 84 F C 1.053 176.729 175.800 -0.206 0.000 1.093 84 F CA -0.950 56.814 58.000 -0.394 0.000 1.028 84 F CB 0.507 38.994 39.000 -0.855 0.000 1.309 84 F HN 0.464 nan 8.300 nan 0.000 0.499 92 K N 2.946 123.484 120.400 0.229 0.000 2.371 92 K HA 0.776 5.096 4.320 0.001 0.000 0.251 92 K C -0.722 176.013 176.600 0.226 0.000 0.934 92 K CA -0.839 55.583 56.287 0.225 0.000 0.798 92 K CB 1.916 34.480 32.500 0.107 0.000 1.204 92 K HN 0.507 nan 8.250 nan 0.000 0.427 93 D N 1.618 122.094 120.400 0.127 0.000 2.382 93 D HA 0.089 4.730 4.640 0.001 0.000 0.259 93 D C 0.773 177.009 176.300 -0.107 0.000 1.224 93 D CA -0.290 53.571 54.000 -0.233 0.000 0.894 93 D CB 0.346 41.054 40.800 -0.153 0.000 1.127 93 D HN 0.469 nan 8.370 nan 0.000 0.487 94 I N 2.328 122.826 120.570 -0.121 0.000 2.546 94 I HA -0.186 3.985 4.170 0.001 0.000 0.255 94 I C 1.445 177.555 176.117 -0.013 0.000 1.163 94 I CA 0.485 61.778 61.300 -0.011 0.000 1.457 94 I CB 0.115 38.160 38.000 0.074 0.000 1.092 94 I HN 0.414 nan 8.210 nan 0.000 0.434 95 C N 1.450 120.717 119.300 -0.054 0.000 2.336 95 C HA 0.439 4.900 4.460 0.001 0.000 0.332 95 C C 2.335 177.313 174.990 -0.021 0.000 1.375 95 C CA -0.488 58.514 59.018 -0.025 0.000 1.785 95 C CB -1.520 26.217 27.740 -0.005 0.000 2.407 95 C HN 0.476 nan 8.230 nan 0.000 0.562 96 A N 0.909 123.722 122.820 -0.012 0.000 2.070 96 A HA 0.059 4.380 4.320 0.001 0.000 0.220 96 A C 2.251 179.840 177.584 0.009 0.000 1.159 96 A CA 1.795 53.835 52.037 0.005 0.000 0.656 96 A CB -0.441 18.571 19.000 0.020 0.000 0.800 96 A HN 0.632 nan 8.150 nan 0.000 0.453 97 G N -1.815 106.990 108.800 0.009 0.000 2.744 97 G HA2 0.273 4.233 3.960 0.001 0.000 0.211 97 G HA3 0.273 4.233 3.960 0.001 0.000 0.211 97 G C 0.570 175.457 174.900 -0.022 0.000 1.143 97 G CA 1.146 46.248 45.100 0.003 0.000 0.788 97 G HN 0.538 nan 8.290 nan 0.000 0.534 98 T N -0.522 114.016 114.554 -0.026 0.000 2.909 98 T HA 0.389 4.739 4.350 0.001 0.000 0.299 98 T C -0.091 174.587 174.700 -0.036 0.000 1.073 98 T CA -0.159 61.912 62.100 -0.048 0.000 0.999 98 T CB 1.896 70.722 68.868 -0.070 0.000 1.098 98 T HN 0.034 nan 8.240 nan 0.000 0.477 99 D N 2.577 122.946 120.400 -0.052 0.000 2.349 99 D HA 0.118 4.758 4.640 0.001 0.000 0.214 99 D C 1.628 177.867 176.300 -0.103 0.000 1.063 99 D CA -0.089 53.881 54.000 -0.049 0.000 0.847 99 D CB 0.115 40.895 40.800 -0.035 0.000 0.933 99 D HN 0.217 nan 8.370 nan 0.000 0.513 100 R N -0.292 120.106 120.500 -0.170 0.000 2.080 100 R HA 0.056 4.397 4.340 0.001 0.000 0.236 100 R C -0.126 175.786 176.300 -0.648 0.000 1.137 100 R CA 1.287 57.137 56.100 -0.416 0.000 0.943 100 R CB -0.356 29.716 30.300 -0.379 0.000 0.846 100 R HN 0.271 nan 8.270 nan 0.000 0.431 101 Y N -3.212 117.101 120.300 0.021 0.000 2.588 101 Y HA 0.410 4.960 4.550 0.001 0.000 0.343 101 Y C -0.559 175.331 175.900 -0.017 0.000 1.065 101 Y CA -1.423 56.685 58.100 0.013 0.000 1.038 101 Y CB 1.506 39.979 38.460 0.021 0.000 1.297 101 Y HN -0.198 nan 8.280 nan 0.000 0.467 102 C N 2.886 122.272 119.300 0.143 0.000 2.561 102 C HA 0.795 5.256 4.460 0.001 0.000 0.319 102 C C -0.475 174.442 174.990 -0.122 0.000 1.198 102 C CA -0.847 58.157 59.018 -0.023 0.000 1.665 102 C CB 1.289 29.059 27.740 0.049 0.000 2.258 102 C HN 0.847 nan 8.230 nan 0.000 0.493 103 M N 2.963 122.319 119.600 -0.407 0.000 2.271 103 M HA 0.546 5.027 4.480 0.001 0.000 0.285 103 M C -2.105 173.876 176.300 -0.532 0.000 1.059 103 M CA -0.184 54.944 55.300 -0.288 0.000 0.940 103 M CB 1.494 34.050 32.600 -0.073 0.000 1.636 103 M HN 0.842 nan 8.290 nan 0.000 0.460 104 Y N 2.197 122.598 120.300 0.170 0.000 2.512 104 Y HA 0.616 5.166 4.550 0.001 0.000 0.348 104 Y C -0.692 175.328 175.900 0.199 0.000 0.990 104 Y CA -0.867 57.333 58.100 0.165 0.000 1.033 104 Y CB 1.929 40.478 38.460 0.149 0.000 1.259 104 Y HN 0.513 nan 8.280 nan 0.000 0.461 105 K N 0.800 121.392 120.400 0.321 0.000 2.443 105 K HA 0.601 4.921 4.320 0.001 0.000 0.252 105 K C -1.471 175.276 176.600 0.244 0.000 0.933 105 K CA -0.515 55.935 56.287 0.271 0.000 0.792 105 K CB 1.928 34.558 32.500 0.216 0.000 1.185 105 K HN 0.727 nan 8.250 nan 0.000 0.425 106 T N 2.983 117.698 114.554 0.268 0.000 3.038 106 T HA 0.466 4.817 4.350 0.001 0.000 0.344 106 T C 0.371 175.271 174.700 0.334 0.000 1.054 106 T CA 0.649 62.939 62.100 0.317 0.000 1.092 106 T CB 0.381 69.489 68.868 0.399 0.000 1.031 106 T HN 0.969 nan 8.240 nan 0.000 0.482 107 G N 6.974 115.894 108.800 0.200 0.000 2.622 107 G HA2 -0.219 3.742 3.960 0.001 0.000 0.307 107 G HA3 -0.219 3.742 3.960 0.001 0.000 0.307 107 G C -1.721 173.307 174.900 0.214 0.000 1.226 107 G CA 0.250 45.464 45.100 0.191 0.000 0.997 107 G HN 0.618 nan 8.290 nan 0.000 0.551 108 P HA 0.331 nan 4.420 nan 0.000 0.253 108 P C 0.069 177.577 177.300 0.346 0.000 1.260 108 P CA 0.365 63.618 63.100 0.254 0.000 0.800 108 P CB 0.154 32.005 31.700 0.253 0.000 1.162 109 V N 1.597 121.725 119.914 0.357 0.000 2.398 109 V HA 0.291 4.412 4.120 0.001 0.000 0.286 109 V C 0.057 176.360 176.094 0.348 0.000 1.026 109 V CA -0.834 61.701 62.300 0.391 0.000 0.868 109 V CB 1.792 33.821 31.823 0.343 0.000 0.982 109 V HN -0.088 nan 8.190 nan 0.000 0.443 110 L N 4.976 126.406 121.223 0.345 0.000 2.305 110 L HA 0.855 5.196 4.340 0.001 0.000 0.284 110 L C 0.183 177.250 176.870 0.328 0.000 1.013 110 L CA -0.249 54.778 54.840 0.312 0.000 0.819 110 L CB 1.266 43.471 42.059 0.244 0.000 1.227 110 L HN 0.756 nan 8.230 nan 0.000 0.417 111 A N 6.952 129.993 122.820 0.368 0.000 2.287 111 A HA 0.820 5.141 4.320 0.001 0.000 0.317 111 A C -0.808 176.942 177.584 0.276 0.000 1.220 111 A CA -0.412 51.853 52.037 0.381 0.000 0.835 111 A CB 0.257 19.614 19.000 0.595 0.000 1.180 111 A HN 0.665 nan 8.150 nan 0.000 0.500 112 I N 2.052 122.718 120.570 0.160 0.000 2.582 112 I HA 0.358 4.529 4.170 0.001 0.000 0.292 112 I C 0.497 176.660 176.117 0.077 0.000 1.066 112 I CA -0.666 60.694 61.300 0.101 0.000 1.053 112 I CB 2.457 40.477 38.000 0.032 0.000 1.241 112 I HN 0.668 nan 8.210 nan 0.000 0.421 113 S N 2.243 118.005 115.700 0.103 0.000 2.584 113 S HA 0.329 4.800 4.470 0.001 0.000 0.273 113 S C 0.126 174.829 174.600 0.171 0.000 1.311 113 S CA -0.254 57.983 58.200 0.063 0.000 1.034 113 S CB 0.787 64.052 63.200 0.108 0.000 0.939 113 S HN 0.887 nan 8.310 nan 0.000 0.513 114 H N -0.488 118.682 119.070 0.167 0.000 3.052 114 H HA 0.522 5.078 4.556 0.001 0.000 0.257 114 H C 0.951 176.431 175.328 0.254 0.000 1.193 114 H CA -0.443 55.728 56.048 0.204 0.000 1.072 114 H CB -0.531 29.248 29.762 0.028 0.000 1.685 114 H HN 1.154 nan 8.280 nan 0.000 0.630 115 G N 1.240 110.186 108.800 0.244 0.000 2.601 115 G HA2 -0.288 3.672 3.960 0.001 0.000 0.261 115 G HA3 -0.288 3.672 3.960 0.001 0.000 0.261 115 G C -0.303 174.738 174.900 0.235 0.000 1.289 115 G CA 0.159 45.362 45.100 0.172 0.000 0.920 115 G HN 0.434 nan 8.290 nan 0.000 0.571 116 M N 0.880 120.573 119.600 0.154 0.000 2.383 116 M HA 0.591 5.071 4.480 0.001 0.000 0.325 116 M C 0.464 176.827 176.300 0.104 0.000 1.092 116 M CA 0.361 55.739 55.300 0.130 0.000 0.961 116 M CB 1.662 34.298 32.600 0.060 0.000 1.672 116 M HN 2.571 nan 8.290 nan 0.000 0.438 117 G N 1.643 110.483 108.800 0.068 0.000 2.663 117 G HA2 -0.127 3.834 3.960 0.001 0.000 0.686 117 G HA3 -0.127 3.834 3.960 0.001 0.000 0.686 117 G C 0.119 175.005 174.900 -0.024 0.000 1.246 117 G CA -0.823 44.289 45.100 0.021 0.000 0.795 117 G HN 0.802 nan 8.290 nan 0.000 0.627 118 I N 1.239 121.761 120.570 -0.079 0.000 2.118 118 I HA -0.153 4.018 4.170 0.001 0.000 0.241 118 I C 0.276 176.414 176.117 0.036 0.000 1.070 118 I CA 2.310 63.560 61.300 -0.082 0.000 1.327 118 I CB -0.788 37.118 38.000 -0.155 0.000 1.034 118 I HN 0.469 nan 8.210 nan 0.000 0.405 119 P HA -0.148 nan 4.420 nan 0.000 0.216 119 P C 1.877 179.236 177.300 0.099 0.000 1.153 119 P CA 1.451 64.628 63.100 0.129 0.000 0.848 119 P CB 0.029 31.816 31.700 0.145 0.000 0.787 120 S N -0.963 114.798 115.700 0.102 0.000 2.348 120 S HA -0.147 4.324 4.470 0.001 0.000 0.221 120 S C 1.864 176.565 174.600 0.167 0.000 1.033 120 S CA 0.981 59.274 58.200 0.154 0.000 1.010 120 S CB -0.981 62.319 63.200 0.167 0.000 0.891 120 S HN 0.003 nan 8.310 nan 0.000 0.442 121 I N 1.351 121.945 120.570 0.040 0.000 2.394 121 I HA -0.135 4.035 4.170 0.001 0.000 0.251 121 I C 2.353 178.429 176.117 -0.068 0.000 1.136 121 I CA 1.534 62.784 61.300 -0.083 0.000 1.425 121 I CB -0.332 37.442 38.000 -0.377 0.000 1.079 121 I HN 0.534 nan 8.210 nan 0.000 0.425 122 S N 0.942 116.627 115.700 -0.025 0.000 2.383 122 S HA -0.165 4.305 4.470 0.001 0.000 0.227 122 S C 1.961 176.621 174.600 0.099 0.000 1.026 122 S CA 1.104 59.308 58.200 0.005 0.000 0.981 122 S CB -0.794 62.454 63.200 0.079 0.000 0.818 122 S HN 0.525 nan 8.310 nan 0.000 0.472 123 I N 1.093 121.711 120.570 0.081 0.000 2.179 123 I HA -0.157 4.013 4.170 0.001 0.000 0.242 123 I C 2.951 179.054 176.117 -0.023 0.000 1.088 123 I CA 1.679 63.005 61.300 0.042 0.000 1.357 123 I CB -0.391 37.565 38.000 -0.073 0.000 1.051 123 I HN 0.358 nan 8.210 nan 0.000 0.409 124 M N 0.904 120.391 119.600 -0.188 0.000 2.117 124 M HA -0.203 4.277 4.480 0.001 0.000 0.262 124 M C 2.325 178.504 176.300 -0.202 0.000 1.065 124 M CA 2.040 57.079 55.300 -0.435 0.000 1.114 124 M CB -0.538 31.642 32.600 -0.700 0.000 1.361 124 M HN 0.209 nan 8.290 nan 0.000 0.408 125 L N -1.124 120.017 121.223 -0.137 0.000 2.056 125 L HA -0.253 4.088 4.340 0.001 0.000 0.207 125 L C 2.665 179.453 176.870 -0.137 0.000 1.078 125 L CA 1.013 55.764 54.840 -0.148 0.000 0.749 125 L CB -1.138 40.804 42.059 -0.196 0.000 0.901 125 L HN 0.375 nan 8.230 nan 0.000 0.433 126 H N 0.269 119.293 119.070 -0.078 0.000 2.319 126 H HA -0.169 4.388 4.556 0.001 0.000 0.299 126 H C 2.164 177.472 175.328 -0.033 0.000 1.092 126 H CA 1.784 57.805 56.048 -0.045 0.000 1.302 126 H CB 0.154 29.912 29.762 -0.007 0.000 1.373 126 H HN 0.465 nan 8.280 nan 0.000 0.497 127 E N 0.010 120.270 120.200 0.100 0.000 2.112 127 E HA -0.103 4.248 4.350 0.001 0.000 0.190 127 E C 2.283 178.875 176.600 -0.012 0.000 0.979 127 E CA 0.335 56.776 56.400 0.067 0.000 0.814 127 E CB 0.025 29.776 29.700 0.084 0.000 0.762 127 E HN 0.133 nan 8.360 nan 0.000 0.460 128 L N 1.062 122.237 121.223 -0.079 0.000 2.027 128 L HA -0.112 4.229 4.340 0.001 0.000 0.206 128 L C 2.004 178.810 176.870 -0.108 0.000 1.074 128 L CA 1.492 56.257 54.840 -0.126 0.000 0.745 128 L CB -0.189 41.786 42.059 -0.139 0.000 0.898 128 L HN 0.060 nan 8.230 nan 0.000 0.433 129 I N -0.472 120.037 120.570 -0.103 0.000 2.286 129 I HA -0.293 3.877 4.170 0.001 0.000 0.248 129 I C 2.415 178.487 176.117 -0.075 0.000 1.115 129 I CA 1.326 62.560 61.300 -0.110 0.000 1.392 129 I CB -0.384 37.521 38.000 -0.157 0.000 1.065 129 I HN 0.253 nan 8.210 nan 0.000 0.418 130 K N 0.567 120.934 120.400 -0.055 0.000 2.057 130 K HA -0.181 4.140 4.320 0.001 0.000 0.207 130 K C 2.184 178.738 176.600 -0.076 0.000 1.049 130 K CA 1.308 57.540 56.287 -0.092 0.000 0.931 130 K CB -0.302 32.210 32.500 0.019 0.000 0.714 130 K HN 0.298 nan 8.250 nan 0.000 0.440 131 L N 1.287 122.524 121.223 0.025 0.000 2.017 131 L HA -0.189 4.152 4.340 0.001 0.000 0.208 131 L C 2.036 178.916 176.870 0.017 0.000 1.073 131 L CA 1.346 56.210 54.840 0.040 0.000 0.745 131 L CB -0.140 41.820 42.059 -0.165 0.000 0.894 131 L HN 0.129 nan 8.230 nan 0.000 0.432 132 L N -0.905 120.299 121.223 -0.033 0.000 2.141 132 L HA -0.211 4.129 4.340 0.001 0.000 0.209 132 L C 2.583 179.494 176.870 0.070 0.000 1.094 132 L CA 1.202 56.047 54.840 0.009 0.000 0.763 132 L CB -0.805 41.240 42.059 -0.023 0.000 0.908 132 L HN 0.444 nan 8.230 nan 0.000 0.437 133 H N -0.549 118.487 119.070 -0.057 0.000 2.299 133 H HA -0.163 4.394 4.556 0.001 0.000 0.302 133 H C 2.354 177.676 175.328 -0.011 0.000 1.078 133 H CA 1.809 57.821 56.048 -0.060 0.000 1.323 133 H CB 0.001 29.662 29.762 -0.168 0.000 1.381 133 H HN 0.238 nan 8.280 nan 0.000 0.498 134 H N -0.378 118.679 119.070 -0.023 0.000 2.421 134 H HA 0.030 4.587 4.556 0.001 0.000 0.298 134 H C 2.041 177.367 175.328 -0.003 0.000 1.087 134 H CA 1.216 57.235 56.048 -0.049 0.000 1.330 134 H CB -0.538 29.260 29.762 0.060 0.000 1.388 134 H HN 0.576 nan 8.280 nan 0.000 0.526 135 A N 0.530 123.454 122.820 0.172 0.000 2.238 135 A HA 0.018 4.339 4.320 0.001 0.000 0.208 135 A C 0.997 178.661 177.584 0.133 0.000 1.177 135 A CA 0.051 52.197 52.037 0.181 0.000 0.804 135 A CB -0.179 18.977 19.000 0.260 0.000 0.823 135 A HN 0.405 nan 8.150 nan 0.000 0.482 136 R N -1.897 118.658 120.500 0.092 0.000 3.422 136 R HA -0.166 4.175 4.340 0.001 0.000 0.267 136 R C -0.529 175.942 176.300 0.284 0.000 1.074 136 R CA 0.424 56.610 56.100 0.144 0.000 0.718 136 R CB -3.101 27.246 30.300 0.079 0.000 1.157 136 R HN 0.527 nan 8.270 nan 0.000 0.440 137 C N 0.340 119.759 119.300 0.199 0.000 2.652 137 C HA 0.453 4.914 4.460 0.001 0.000 0.412 137 C C 1.683 176.704 174.990 0.052 0.000 1.294 137 C CA -0.300 58.788 59.018 0.116 0.000 2.127 137 C CB -0.036 27.745 27.740 0.069 0.000 2.691 137 C HN 0.709 nan 8.230 nan 0.000 0.615 138 C N 1.005 120.211 119.300 -0.156 0.000 3.090 138 C HA 0.697 5.158 4.460 0.001 0.000 0.305 138 C C -0.750 174.078 174.990 -0.270 0.000 1.292 138 C CA -0.782 57.992 59.018 -0.406 0.000 1.482 138 C CB 1.262 28.380 27.740 -1.037 0.000 1.897 138 C HN 0.907 nan 8.230 nan 0.000 0.469 139 D N 0.528 120.780 120.400 -0.246 0.000 2.689 139 D HA -0.121 4.520 4.640 0.001 0.000 0.237 139 D C -0.195 175.996 176.300 -0.181 0.000 1.148 139 D CA 0.877 54.768 54.000 -0.181 0.000 0.656 139 D CB -1.121 39.570 40.800 -0.181 0.000 1.050 139 D HN 0.696 nan 8.370 nan 0.000 0.426 140 V N 0.632 120.461 119.914 -0.142 0.000 2.407 140 V HA 0.318 4.438 4.120 0.001 0.000 0.278 140 V C 0.947 177.004 176.094 -0.062 0.000 1.037 140 V CA -0.194 62.031 62.300 -0.125 0.000 0.900 140 V CB 1.995 33.769 31.823 -0.083 0.000 0.983 140 V HN 0.094 nan 8.190 nan 0.000 0.459 141 T N 6.474 121.020 114.554 -0.013 0.000 2.795 141 T HA 0.603 4.953 4.350 0.001 0.000 0.282 141 T C -0.351 174.447 174.700 0.163 0.000 0.980 141 T CA -0.076 62.102 62.100 0.128 0.000 1.012 141 T CB 1.227 70.300 68.868 0.342 0.000 0.936 141 T HN 0.547 nan 8.240 nan 0.000 0.457 142 I N 4.266 124.912 120.570 0.128 0.000 2.406 142 I HA 0.572 4.743 4.170 0.001 0.000 0.290 142 I C -1.343 174.954 176.117 0.300 0.000 0.999 142 I CA -1.076 60.334 61.300 0.184 0.000 1.124 142 I CB 0.652 38.706 38.000 0.091 0.000 1.289 142 I HN 0.607 nan 8.210 nan 0.000 0.441 143 I N 7.282 128.003 120.570 0.251 0.000 2.466 143 I HA 0.435 4.606 4.170 0.001 0.000 0.289 143 I C -0.249 175.831 176.117 -0.062 0.000 1.026 143 I CA -0.759 60.617 61.300 0.127 0.000 1.078 143 I CB 1.839 39.855 38.000 0.028 0.000 1.249 143 I HN 0.531 nan 8.210 nan 0.000 0.429 144 R N 7.407 127.692 120.500 -0.357 0.000 2.234 144 R HA 0.550 4.890 4.340 0.001 0.000 0.324 144 R C -0.834 175.297 176.300 -0.281 0.000 1.054 144 R CA -0.378 55.402 56.100 -0.533 0.000 0.912 144 R CB 0.651 30.326 30.300 -1.041 0.000 1.030 144 R HN 0.715 nan 8.270 nan 0.000 0.455 145 I N 1.793 122.230 120.570 -0.222 0.000 2.389 145 I HA 0.801 4.972 4.170 0.001 0.000 0.288 145 I C -0.154 175.880 176.117 -0.137 0.000 0.999 145 I CA -0.454 60.741 61.300 -0.174 0.000 1.129 145 I CB 2.141 40.014 38.000 -0.210 0.000 1.288 145 I HN 0.701 nan 8.210 nan 0.000 0.444 146 G N 3.718 112.460 108.800 -0.097 0.000 2.664 146 G HA2 0.662 4.623 3.960 0.001 0.000 0.303 146 G HA3 0.662 4.623 3.960 0.001 0.000 0.303 146 G C -0.987 173.886 174.900 -0.046 0.000 1.243 146 G CA -0.125 44.935 45.100 -0.067 0.000 0.826 146 G HN 0.764 nan 8.290 nan 0.000 0.498 147 T N -2.065 112.474 114.554 -0.024 0.000 2.942 147 T HA 0.835 5.186 4.350 0.001 0.000 0.289 147 T C 0.018 174.720 174.700 0.003 0.000 1.044 147 T CA 0.288 62.384 62.100 -0.007 0.000 1.023 147 T CB 1.620 70.498 68.868 0.017 0.000 1.123 147 T HN 1.967 nan 8.240 nan 0.000 0.512 148 S N -0.524 115.177 115.700 0.001 0.000 2.636 148 S HA 0.759 5.230 4.470 0.001 0.000 0.268 148 S C -0.325 174.269 174.600 -0.011 0.000 1.159 148 S CA -0.812 57.387 58.200 -0.002 0.000 0.815 148 S CB 0.973 64.154 63.200 -0.032 0.000 1.130 148 S HN 1.354 nan 8.310 nan 0.000 0.471 149 G N -0.443 108.336 108.800 -0.035 0.000 2.343 149 G HA2 0.614 4.574 3.960 0.001 0.000 0.319 149 G HA3 0.614 4.574 3.960 0.001 0.000 0.319 149 G C 0.180 175.048 174.900 -0.054 0.000 1.126 149 G CA -0.372 44.696 45.100 -0.053 0.000 0.889 149 G HN 1.013 nan 8.290 nan 0.000 0.457 150 G N 0.055 108.824 108.800 -0.051 0.000 2.451 150 G HA2 0.562 4.522 3.960 0.001 0.000 0.303 150 G HA3 0.562 4.522 3.960 0.001 0.000 0.303 150 G C -0.399 174.483 174.900 -0.029 0.000 1.166 150 G CA -0.712 44.361 45.100 -0.046 0.000 0.884 150 G HN 0.682 nan 8.290 nan 0.000 0.514 151 I N 0.992 121.564 120.570 0.002 0.000 2.448 151 I HA 0.402 4.572 4.170 0.001 0.000 0.281 151 I C 0.929 177.108 176.117 0.103 0.000 1.027 151 I CA -0.404 60.917 61.300 0.036 0.000 1.111 151 I CB 1.634 39.667 38.000 0.055 0.000 1.236 151 I HN 0.861 nan 8.210 nan 0.000 0.452 152 G N 6.059 114.836 108.800 -0.039 0.000 2.249 152 G HA2 -0.250 3.711 3.960 0.001 0.000 0.273 152 G HA3 -0.250 3.711 3.960 0.001 0.000 0.273 152 G C -0.138 174.762 174.900 0.000 0.000 1.036 152 G CA 0.744 45.762 45.100 -0.136 0.000 0.824 152 G HN 0.808 nan 8.290 nan 0.000 0.504 153 I N -3.908 116.665 120.570 0.004 0.000 2.769 153 I HA 0.861 5.032 4.170 0.001 0.000 0.298 153 I C 0.300 176.390 176.117 -0.045 0.000 1.128 153 I CA -1.240 60.056 61.300 -0.007 0.000 1.031 153 I CB 1.887 39.886 38.000 -0.002 0.000 1.235 153 I HN 0.505 nan 8.210 nan 0.000 0.423 154 A N 4.785 127.572 122.820 -0.055 0.000 2.540 154 A HA 0.478 4.799 4.320 0.001 0.000 0.239 154 A C -2.386 175.128 177.584 -0.116 0.000 1.061 154 A CA -0.817 51.179 52.037 -0.068 0.000 0.758 154 A CB -0.905 18.058 19.000 -0.062 0.000 0.991 154 A HN 0.619 nan 8.150 nan 0.000 0.502 155 P HA 0.277 nan 4.420 nan 0.000 0.266 155 P C 1.016 178.024 177.300 -0.487 0.000 1.195 155 P CA 1.694 64.688 63.100 -0.178 0.000 0.768 155 P CB 0.647 32.355 31.700 0.014 0.000 0.838 156 G N 1.110 109.370 108.800 -0.899 0.000 2.176 156 G HA2 -0.202 3.759 3.960 0.001 0.000 0.232 156 G HA3 -0.202 3.759 3.960 0.001 0.000 0.232 156 G C 0.256 174.784 174.900 -0.619 0.000 0.986 156 G CA -0.061 44.253 45.100 -1.310 0.000 0.643 156 G HN 0.600 nan 8.290 nan 0.000 0.522 157 T N 1.173 115.485 114.554 -0.403 0.000 2.884 157 T HA 0.465 4.816 4.350 0.001 0.000 0.298 157 T C 0.540 175.074 174.700 -0.278 0.000 0.998 157 T CA -0.030 61.897 62.100 -0.289 0.000 1.124 157 T CB 2.263 71.023 68.868 -0.180 0.000 0.931 157 T HN 0.407 nan 8.240 nan 0.000 0.531 158 V N 4.649 124.387 119.914 -0.294 0.000 2.406 158 V HA 0.263 4.384 4.120 0.001 0.000 0.272 158 V C 0.136 176.168 176.094 -0.104 0.000 1.043 158 V CA -0.562 61.606 62.300 -0.220 0.000 0.915 158 V CB 1.296 32.937 31.823 -0.303 0.000 0.988 158 V HN 0.665 nan 8.190 nan 0.000 0.466 159 V N 7.025 126.890 119.914 -0.081 0.000 2.370 159 V HA 0.448 4.569 4.120 0.001 0.000 0.283 159 V C 0.021 176.095 176.094 -0.034 0.000 1.023 159 V CA -0.428 61.837 62.300 -0.059 0.000 0.857 159 V CB 1.602 33.381 31.823 -0.073 0.000 0.985 159 V HN 0.655 nan 8.190 nan 0.000 0.443 160 I N 4.044 124.604 120.570 -0.016 0.000 2.304 160 I HA 0.234 4.405 4.170 0.001 0.000 0.291 160 I C 0.603 176.704 176.117 -0.028 0.000 1.018 160 I CA -0.016 61.281 61.300 -0.005 0.000 1.260 160 I CB 1.301 39.325 38.000 0.040 0.000 1.390 160 I HN 0.537 nan 8.210 nan 0.000 0.475 161 T N 5.100 119.641 114.554 -0.021 0.000 2.779 161 T HA 0.038 4.389 4.350 0.001 0.000 0.296 161 T C 0.849 175.547 174.700 -0.004 0.000 0.938 161 T CA -0.492 61.602 62.100 -0.011 0.000 1.119 161 T CB 0.745 69.608 68.868 -0.009 0.000 0.891 161 T HN 0.636 nan 8.240 nan 0.000 0.526 162 D N 3.079 123.485 120.400 0.010 0.000 2.269 162 D HA 0.028 4.669 4.640 0.001 0.000 0.220 162 D C 0.402 176.683 176.300 -0.032 0.000 0.962 162 D CA 0.566 54.567 54.000 0.002 0.000 0.884 162 D CB 0.113 40.925 40.800 0.020 0.000 1.023 162 D HN 0.510 nan 8.370 nan 0.000 0.484 163 I N 0.598 121.120 120.570 -0.081 0.000 2.499 163 I HA 0.514 4.684 4.170 0.001 0.000 0.288 163 I C -0.772 175.249 176.117 -0.161 0.000 1.048 163 I CA -1.323 59.855 61.300 -0.202 0.000 1.062 163 I CB 2.269 39.992 38.000 -0.461 0.000 1.238 163 I HN 0.010 nan 8.210 nan 0.000 0.426 164 A N 6.407 129.179 122.820 -0.080 0.000 2.301 164 A HA 0.779 5.100 4.320 0.001 0.000 0.298 164 A C -0.208 177.368 177.584 -0.013 0.000 1.185 164 A CA -0.421 51.599 52.037 -0.028 0.000 0.830 164 A CB 0.786 19.786 19.000 -0.000 0.000 1.112 164 A HN 0.647 nan 8.150 nan 0.000 0.508 165 V N 0.471 120.402 119.914 0.029 0.000 3.046 165 V HA 0.788 4.909 4.120 0.001 0.000 0.316 165 V C -0.310 175.861 176.094 0.129 0.000 1.104 165 V CA -0.756 61.593 62.300 0.082 0.000 1.006 165 V CB 1.793 33.685 31.823 0.114 0.000 1.058 165 V HN 0.928 nan 8.190 nan 0.000 0.440 166 D N 0.853 121.352 120.400 0.164 0.000 2.478 166 D HA 0.295 4.935 4.640 0.001 0.000 0.274 166 D C 1.102 177.487 176.300 0.142 0.000 1.234 166 D CA 0.032 54.137 54.000 0.176 0.000 1.069 166 D CB 0.713 41.647 40.800 0.224 0.000 1.113 166 D HN 0.431 nan 8.370 nan 0.000 0.571 167 S N -1.562 114.162 115.700 0.041 0.000 2.474 167 S HA -0.031 4.440 4.470 0.001 0.000 0.235 167 S C 1.088 175.403 174.600 -0.475 0.000 0.997 167 S CA 0.513 58.630 58.200 -0.138 0.000 0.949 167 S CB -0.532 62.492 63.200 -0.293 0.000 0.766 167 S HN 0.412 nan 8.310 nan 0.000 0.517 168 F N 0.051 119.872 119.950 -0.215 0.000 2.693 168 F HA 0.319 4.847 4.527 0.001 0.000 0.303 168 F C -0.134 175.320 175.800 -0.577 0.000 1.097 168 F CA -0.566 57.136 58.000 -0.496 0.000 1.330 168 F CB -0.333 38.528 39.000 -0.232 0.000 1.067 168 F HN -0.041 nan 8.300 nan 0.000 0.565 169 F N -0.813 119.231 119.950 0.156 0.000 2.965 169 F HA -0.255 4.272 4.527 0.001 0.000 0.287 169 F C 0.204 176.061 175.800 0.094 0.000 0.790 169 F CA -0.636 57.418 58.000 0.090 0.000 1.279 169 F CB -2.518 36.512 39.000 0.050 0.000 1.409 169 F HN -0.027 nan 8.300 nan 0.000 0.446 170 K N 2.245 122.769 120.400 0.208 0.000 2.183 170 K HA 0.387 4.707 4.320 0.001 0.000 0.274 170 K C -2.247 174.411 176.600 0.096 0.000 1.009 170 K CA -1.673 54.693 56.287 0.133 0.000 0.888 170 K CB 1.397 33.958 32.500 0.102 0.000 1.078 170 K HN -0.227 nan 8.250 nan 0.000 0.459 171 P HA 0.024 nan 4.420 nan 0.000 0.237 171 P C -1.059 176.266 177.300 0.042 0.000 1.788 171 P CA 0.040 63.147 63.100 0.012 0.000 1.061 171 P CB -0.206 31.468 31.700 -0.045 0.000 1.967 172 R N 0.958 121.508 120.500 0.084 0.000 2.739 172 R HA 0.627 4.967 4.340 0.001 0.000 0.271 172 R C -1.983 174.430 176.300 0.187 0.000 1.010 172 R CA -1.037 55.125 56.100 0.103 0.000 0.897 172 R CB 1.050 31.386 30.300 0.060 0.000 1.236 172 R HN -0.009 nan 8.270 nan 0.000 0.466 173 F N 1.650 121.624 119.950 0.040 0.000 2.434 173 F HA 0.423 4.951 4.527 0.001 0.000 0.355 173 F C -0.948 174.892 175.800 0.067 0.000 1.115 173 F CA -0.739 57.296 58.000 0.059 0.000 1.010 173 F CB 1.743 40.763 39.000 0.034 0.000 1.234 173 F HN 0.582 nan 8.300 nan 0.000 0.439 174 E N 5.970 125.820 120.200 -0.584 0.000 2.174 174 E HA 0.334 4.685 4.350 0.001 0.000 0.282 174 E C -0.961 175.222 176.600 -0.696 0.000 0.992 174 E CA -0.689 55.430 56.400 -0.468 0.000 0.803 174 E CB 1.639 31.217 29.700 -0.203 0.000 1.090 174 E HN 0.714 nan 8.360 nan 0.000 0.396 175 Q N 0.144 119.665 119.800 -0.465 0.000 2.416 175 Q HA 0.538 4.878 4.340 0.001 0.000 0.281 175 Q C -1.374 174.553 176.000 -0.122 0.000 1.067 175 Q CA -0.994 54.635 55.803 -0.290 0.000 0.809 175 Q CB 1.564 30.187 28.738 -0.192 0.000 1.418 175 Q HN 0.242 nan 8.270 nan 0.000 0.411 176 V N 3.055 122.930 119.914 -0.064 0.000 2.364 176 V HA 0.393 4.513 4.120 0.001 0.000 0.272 176 V C -0.256 175.836 176.094 -0.004 0.000 1.036 176 V CA -0.383 61.895 62.300 -0.037 0.000 0.880 176 V CB 0.586 32.387 31.823 -0.037 0.000 0.991 176 V HN 0.665 nan 8.190 nan 0.000 0.460 177 I N 6.374 126.943 120.570 -0.001 0.000 2.354 177 I HA 0.405 4.576 4.170 0.001 0.000 0.286 177 I C 0.545 176.664 176.117 0.003 0.000 1.007 177 I CA -0.284 61.024 61.300 0.014 0.000 1.167 177 I CB 1.013 39.029 38.000 0.026 0.000 1.320 177 I HN 0.621 nan 8.210 nan 0.000 0.458 178 L N 4.134 125.358 121.223 0.001 0.000 5.712 178 L HA -0.338 4.003 4.340 0.001 0.000 0.053 178 L C 0.607 177.472 176.870 -0.008 0.000 2.787 178 L CA 1.507 56.344 54.840 -0.005 0.000 1.527 178 L CB -1.009 41.047 42.059 -0.005 0.000 2.908 178 L HN 0.775 nan 8.230 nan 0.000 0.994 179 D N -0.391 120.003 120.400 -0.010 0.000 2.463 179 D HA 0.202 4.843 4.640 0.001 0.000 0.224 179 D C -0.085 176.205 176.300 -0.016 0.000 1.174 179 D CA -0.079 53.913 54.000 -0.013 0.000 0.829 179 D CB -0.225 40.568 40.800 -0.012 0.000 0.993 179 D HN 0.343 nan 8.370 nan 0.000 0.497 180 N N 0.502 119.193 118.700 -0.015 0.000 2.272 180 N HA 0.391 5.132 4.740 0.001 0.000 0.305 180 N C -0.611 174.883 175.510 -0.028 0.000 1.103 180 N CA -0.591 52.447 53.050 -0.019 0.000 0.791 180 N CB 2.415 40.895 38.487 -0.012 0.000 1.356 180 N HN 0.017 nan 8.380 nan 0.000 0.486 181 I N 1.612 122.160 120.570 -0.037 0.000 2.325 181 I HA 0.205 4.376 4.170 0.001 0.000 0.291 181 I C -0.235 175.853 176.117 -0.049 0.000 1.019 181 I CA -0.625 60.643 61.300 -0.054 0.000 1.302 181 I CB 1.177 39.138 38.000 -0.065 0.000 1.401 181 I HN 0.001 nan 8.210 nan 0.000 0.485 182 V N 5.558 125.439 119.914 -0.055 0.000 2.417 182 V HA 0.348 4.468 4.120 0.001 0.000 0.291 182 V C 0.033 176.091 176.094 -0.060 0.000 1.024 182 V CA -0.444 61.835 62.300 -0.036 0.000 0.861 182 V CB 1.811 33.631 31.823 -0.004 0.000 0.985 182 V HN 0.700 nan 8.190 nan 0.000 0.436 183 T N 6.233 120.766 114.554 -0.035 0.000 2.758 183 T HA 0.593 4.944 4.350 0.001 0.000 0.285 183 T C -0.135 174.578 174.700 0.021 0.000 0.981 183 T CA -0.544 61.539 62.100 -0.029 0.000 0.965 183 T CB 0.843 69.694 68.868 -0.029 0.000 0.927 183 T HN 0.555 nan 8.240 nan 0.000 0.448 184 R N 1.347 121.890 120.500 0.071 0.000 2.778 184 R HA 0.640 4.981 4.340 0.001 0.000 0.277 184 R C 0.283 176.645 176.300 0.103 0.000 0.977 184 R CA -0.818 55.343 56.100 0.103 0.000 0.950 184 R CB 1.498 31.898 30.300 0.166 0.000 1.165 184 R HN 0.753 nan 8.270 nan 0.000 0.474 185 S N -0.505 115.232 115.700 0.061 0.000 2.603 185 S HA 0.125 4.595 4.470 0.001 0.000 0.268 185 S C 0.653 175.275 174.600 0.037 0.000 1.317 185 S CA -0.380 57.844 58.200 0.040 0.000 1.012 185 S CB 1.286 64.494 63.200 0.014 0.000 0.926 185 S HN 0.746 nan 8.310 nan 0.000 0.539 186 T N -3.234 111.333 114.554 0.022 0.000 3.331 186 T HA 0.526 4.877 4.350 0.001 0.000 0.282 186 T C 0.093 174.778 174.700 -0.025 0.000 1.010 186 T CA 0.046 62.148 62.100 0.004 0.000 0.928 186 T CB -0.565 68.323 68.868 0.033 0.000 1.154 186 T HN 1.003 nan 8.240 nan 0.000 0.516 187 E N 1.309 121.490 120.200 -0.032 0.000 2.289 187 E HA 0.651 5.002 4.350 0.001 0.000 0.278 187 E C -0.278 176.299 176.600 -0.037 0.000 1.032 187 E CA -0.565 55.811 56.400 -0.039 0.000 0.854 187 E CB 0.416 30.096 29.700 -0.033 0.000 1.046 187 E HN 0.617 nan 8.360 nan 0.000 0.409 188 L N 1.660 122.866 121.223 -0.028 0.000 2.399 188 L HA 0.311 4.652 4.340 0.001 0.000 0.265 188 L C 0.508 177.369 176.870 -0.015 0.000 1.089 188 L CA -0.881 53.949 54.840 -0.017 0.000 0.802 188 L CB 1.755 43.821 42.059 0.012 0.000 1.180 188 L HN 0.726 nan 8.230 nan 0.000 0.454 189 D N 1.087 121.480 120.400 -0.012 0.000 2.426 189 D HA -0.069 4.572 4.640 0.001 0.000 0.261 189 D C 1.031 177.335 176.300 0.007 0.000 1.245 189 D CA 0.505 54.504 54.000 -0.002 0.000 0.917 189 D CB 0.690 41.493 40.800 0.005 0.000 1.123 189 D HN 0.376 nan 8.370 nan 0.000 0.508 190 K N 3.097 123.502 120.400 0.008 0.000 2.032 190 K HA -0.212 4.109 4.320 0.001 0.000 0.209 190 K C 1.381 177.997 176.600 0.027 0.000 1.048 190 K CA 1.274 57.569 56.287 0.012 0.000 0.927 190 K CB 0.120 32.625 32.500 0.009 0.000 0.712 190 K HN 0.560 nan 8.250 nan 0.000 0.441 191 E N 0.457 120.678 120.200 0.036 0.000 2.085 191 E HA -0.217 4.134 4.350 0.001 0.000 0.194 191 E C 2.011 178.653 176.600 0.070 0.000 0.994 191 E CA 1.131 57.564 56.400 0.055 0.000 0.801 191 E CB -0.102 29.632 29.700 0.057 0.000 0.743 191 E HN 0.195 nan 8.360 nan 0.000 0.453 192 L N 1.042 122.300 121.223 0.058 0.000 2.083 192 L HA -0.167 4.174 4.340 0.001 0.000 0.209 192 L C 2.352 179.225 176.870 0.005 0.000 1.083 192 L CA 2.172 57.040 54.840 0.045 0.000 0.752 192 L CB -0.605 41.467 42.059 0.022 0.000 0.899 192 L HN 0.064 nan 8.230 nan 0.000 0.433 193 S N -1.384 114.325 115.700 0.015 0.000 2.383 193 S HA -0.182 4.288 4.470 0.001 0.000 0.227 193 S C 1.790 176.440 174.600 0.084 0.000 1.026 193 S CA 1.116 59.329 58.200 0.023 0.000 0.981 193 S CB -0.685 62.520 63.200 0.008 0.000 0.818 193 S HN 0.639 nan 8.310 nan 0.000 0.472 194 E N 1.290 121.545 120.200 0.093 0.000 2.047 194 E HA -0.161 4.190 4.350 0.001 0.000 0.191 194 E C 2.222 178.926 176.600 0.174 0.000 0.987 194 E CA 1.294 57.782 56.400 0.147 0.000 0.799 194 E CB -0.202 29.562 29.700 0.106 0.000 0.752 194 E HN 0.775 nan 8.360 nan 0.000 0.449 195 E N 0.916 121.199 120.200 0.139 0.000 2.051 195 E HA -0.203 4.148 4.350 0.001 0.000 0.192 195 E C 2.139 178.836 176.600 0.162 0.000 0.991 195 E CA 0.804 57.301 56.400 0.162 0.000 0.799 195 E CB -0.010 29.824 29.700 0.223 0.000 0.748 195 E HN 0.180 nan 8.360 nan 0.000 0.449 196 L N 0.047 121.330 121.223 0.099 0.000 2.046 196 L HA -0.156 4.185 4.340 0.001 0.000 0.208 196 L C 2.450 179.405 176.870 0.142 0.000 1.077 196 L CA 0.942 55.817 54.840 0.058 0.000 0.747 196 L CB -0.416 41.605 42.059 -0.063 0.000 0.896 196 L HN 0.243 nan 8.230 nan 0.000 0.432 197 F N 1.226 121.195 119.950 0.031 0.000 2.171 197 F HA -0.205 4.322 4.527 0.001 0.000 0.300 197 F C 2.352 178.182 175.800 0.051 0.000 1.090 197 F CA 1.442 59.468 58.000 0.043 0.000 1.293 197 F CB -0.370 38.647 39.000 0.028 0.000 1.013 197 F HN 0.124 nan 8.300 nan 0.000 0.486 198 N N -0.164 118.507 118.700 -0.048 0.000 2.188 198 N HA -0.172 4.569 4.740 0.001 0.000 0.184 198 N C 2.083 177.530 175.510 -0.105 0.000 1.018 198 N CA 1.679 54.660 53.050 -0.116 0.000 0.858 198 N CB -1.085 37.404 38.487 0.003 0.000 0.989 198 N HN 0.321 nan 8.380 nan 0.000 0.426 199 C N 0.682 119.968 119.300 -0.022 0.000 2.429 199 C HA -0.074 4.386 4.460 0.001 0.000 0.277 199 C C 3.026 177.960 174.990 -0.093 0.000 1.262 199 C CA 1.238 60.243 59.018 -0.022 0.000 1.733 199 C CB -1.263 26.517 27.740 0.067 0.000 2.010 199 C HN 0.592 nan 8.230 nan 0.000 0.483 200 S N 1.061 116.706 115.700 -0.091 0.000 2.419 200 S HA -0.186 4.285 4.470 0.001 0.000 0.233 200 S C 1.618 176.153 174.600 -0.108 0.000 1.016 200 S CA 1.405 59.561 58.200 -0.073 0.000 0.974 200 S CB -0.515 62.762 63.200 0.129 0.000 0.786 200 S HN 0.689 nan 8.310 nan 0.000 0.492 201 K N 1.022 121.293 120.400 -0.215 0.000 2.209 201 K HA -0.022 4.299 4.320 0.001 0.000 0.204 201 K C 2.066 178.602 176.600 -0.106 0.000 1.048 201 K CA 1.470 57.645 56.287 -0.188 0.000 0.940 201 K CB -0.133 32.221 32.500 -0.244 0.000 0.729 201 K HN 0.603 nan 8.250 nan 0.000 0.451 202 E N 0.462 120.597 120.200 -0.109 0.000 2.358 202 E HA -0.021 4.330 4.350 0.001 0.000 0.195 202 E C 0.012 176.559 176.600 -0.087 0.000 1.010 202 E CA 0.292 56.640 56.400 -0.087 0.000 0.856 202 E CB 0.114 29.761 29.700 -0.088 0.000 0.795 202 E HN 0.272 nan 8.360 nan 0.000 0.504 203 I N 3.427 123.926 120.570 -0.117 0.000 2.325 203 I HA 0.156 4.327 4.170 0.001 0.000 0.291 203 I C -2.069 174.053 176.117 0.007 0.000 1.019 203 I CA -2.391 58.832 61.300 -0.128 0.000 1.302 203 I CB 0.571 38.322 38.000 -0.415 0.000 1.401 203 I HN -0.197 nan 8.210 nan 0.000 0.485 204 P HA 0.034 nan 4.420 nan 0.000 0.271 204 P C -0.510 176.862 177.300 0.119 0.000 1.216 204 P CA -0.102 63.033 63.100 0.058 0.000 0.776 204 P CB 0.396 32.117 31.700 0.035 0.000 0.881 205 N N 0.356 119.122 118.700 0.110 0.000 2.705 205 N HA -0.242 4.498 4.740 0.001 0.000 0.255 205 N C -0.964 174.652 175.510 0.178 0.000 1.008 205 N CA 0.776 53.892 53.050 0.111 0.000 0.742 205 N CB -1.548 36.990 38.487 0.085 0.000 0.906 205 N HN 0.500 nan 8.380 nan 0.000 0.541 206 F N 1.445 121.398 119.950 0.005 0.000 2.550 206 F HA 0.285 4.813 4.527 0.002 0.000 0.348 206 F C -2.040 173.761 175.800 0.002 0.000 1.219 206 F CA -1.771 56.230 58.000 0.003 0.000 1.203 206 F CB 1.051 40.052 39.000 0.002 0.000 1.436 206 F HN -0.103 nan 8.300 nan 0.000 0.541 207 P HA 0.151 nan 4.420 nan 0.000 0.266 207 P C -0.736 176.468 177.300 -0.160 0.000 1.215 207 P CA 0.328 63.362 63.100 -0.111 0.000 0.763 207 P CB 1.100 32.726 31.700 -0.123 0.000 0.806 208 T N 3.668 118.234 114.554 0.021 0.000 2.906 208 T HA 0.714 5.065 4.350 0.001 0.000 0.295 208 T C -0.284 174.537 174.700 0.201 0.000 1.061 208 T CA -0.511 61.655 62.100 0.109 0.000 1.000 208 T CB 1.353 70.392 68.868 0.286 0.000 1.103 208 T HN 0.400 nan 8.240 nan 0.000 0.486 209 L N -1.145 120.138 121.223 0.100 0.000 2.582 209 L HA 0.900 5.241 4.340 0.001 0.000 0.257 209 L C -1.406 175.355 176.870 -0.181 0.000 0.974 209 L CA -1.140 53.661 54.840 -0.065 0.000 0.851 209 L CB 1.161 43.166 42.059 -0.089 0.000 1.424 209 L HN 0.391 nan 8.230 nan 0.000 0.412 210 V N 1.260 120.936 119.914 -0.397 0.000 2.407 210 V HA 0.962 5.083 4.120 0.001 0.000 0.278 210 V C 0.664 176.624 176.094 -0.224 0.000 1.037 210 V CA 0.637 62.757 62.300 -0.300 0.000 0.900 210 V CB 0.565 32.153 31.823 -0.392 0.000 0.983 210 V HN 1.187 nan 8.190 nan 0.000 0.459 211 G N 2.803 111.521 108.800 -0.137 0.000 2.608 211 G HA2 0.520 4.480 3.960 0.001 0.000 0.291 211 G HA3 0.520 4.480 3.960 0.001 0.000 0.291 211 G C -1.587 173.318 174.900 0.009 0.000 1.425 211 G CA -0.824 44.189 45.100 -0.144 0.000 0.787 211 G HN 0.575 nan 8.290 nan 0.000 0.484 212 H N -0.273 118.711 119.070 -0.144 0.000 2.629 212 H HA 0.590 5.147 4.556 0.001 0.000 0.357 212 H C 0.064 175.335 175.328 -0.097 0.000 1.121 212 H CA 0.002 55.986 56.048 -0.106 0.000 1.406 212 H CB 1.143 30.842 29.762 -0.105 0.000 1.456 212 H HN 0.311 nan 8.280 nan 0.000 0.579 213 T N 3.132 117.725 114.554 0.064 0.000 2.809 213 T HA 0.289 4.640 4.350 0.001 0.000 0.284 213 T C 0.408 175.126 174.700 0.030 0.000 0.992 213 T CA -0.689 61.420 62.100 0.015 0.000 0.957 213 T CB 0.990 69.852 68.868 -0.009 0.000 0.942 213 T HN 0.436 nan 8.240 nan 0.000 0.439 214 M N 3.433 123.052 119.600 0.032 0.000 2.180 214 M HA 0.522 5.002 4.480 0.001 0.000 0.358 214 M C -0.596 175.729 176.300 0.041 0.000 1.233 214 M CA -0.439 54.902 55.300 0.069 0.000 1.114 214 M CB 0.339 33.003 32.600 0.106 0.000 1.594 214 M HN 0.737 nan 8.290 nan 0.000 0.467 215 C N 5.299 124.626 119.300 0.045 0.000 2.351 215 C HA 0.888 5.349 4.460 0.001 0.000 0.326 215 C C 0.124 175.116 174.990 0.002 0.000 1.272 215 C CA -0.046 58.971 59.018 -0.001 0.000 1.650 215 C CB 0.744 28.469 27.740 -0.026 0.000 2.257 215 C HN 0.986 nan 8.230 nan 0.000 0.505 216 T N 2.321 116.860 114.554 -0.025 0.000 2.916 216 T HA 0.486 4.837 4.350 0.001 0.000 0.292 216 T C -0.069 174.606 174.700 -0.042 0.000 1.064 216 T CA -0.433 61.683 62.100 0.026 0.000 1.011 216 T CB 1.129 70.034 68.868 0.062 0.000 1.152 216 T HN 0.611 nan 8.240 nan 0.000 0.510 217 Y N -0.202 120.143 120.300 0.075 0.000 2.466 217 Y HA 0.351 4.902 4.550 0.001 0.000 0.272 217 Y C 1.029 176.989 175.900 0.100 0.000 1.169 217 Y CA -0.238 57.916 58.100 0.089 0.000 1.285 217 Y CB 0.615 39.124 38.460 0.081 0.000 1.078 217 Y HN 0.690 nan 8.280 nan 0.000 0.523 218 D N -1.377 119.156 120.400 0.222 0.000 2.947 218 D HA 0.010 4.651 4.640 0.001 0.000 0.224 218 D C -0.369 176.039 176.300 0.180 0.000 1.230 218 D CA -0.455 53.674 54.000 0.215 0.000 0.871 218 D CB 1.380 42.301 40.800 0.202 0.000 1.671 218 D HN 0.053 nan 8.370 nan 0.000 0.507 219 F N 3.183 123.151 119.950 0.029 0.000 2.293 219 F HA 0.022 4.550 4.527 0.001 0.000 0.297 219 F C 0.628 176.274 175.800 -0.258 0.000 1.089 219 F CA 1.127 59.040 58.000 -0.145 0.000 1.377 219 F CB 0.190 39.037 39.000 -0.256 0.000 1.051 219 F HN 0.406 nan 8.300 nan 0.000 0.511 220 Y N 0.238 120.657 120.300 0.200 0.000 2.304 220 Y HA 0.047 4.597 4.550 0.001 0.000 0.265 220 Y C 2.499 178.473 175.900 0.123 0.000 1.074 220 Y CA 1.193 59.375 58.100 0.138 0.000 1.102 220 Y CB -0.954 37.615 38.460 0.183 0.000 1.037 220 Y HN -0.208 nan 8.280 nan 0.000 0.484 221 E N -0.079 120.320 120.200 0.331 0.000 2.153 221 E HA -0.140 4.211 4.350 0.001 0.000 0.194 221 E C 2.255 178.937 176.600 0.136 0.000 0.988 221 E CA 0.882 57.466 56.400 0.306 0.000 0.811 221 E CB -0.427 29.430 29.700 0.262 0.000 0.746 221 E HN 0.598 nan 8.360 nan 0.000 0.466 222 G N 0.475 109.334 108.800 0.098 0.000 2.498 222 G HA2 -0.243 3.717 3.960 0.001 0.000 0.219 222 G HA3 -0.243 3.717 3.960 0.001 0.000 0.219 222 G C 1.182 176.072 174.900 -0.016 0.000 1.119 222 G CA 0.385 45.503 45.100 0.030 0.000 0.766 222 G HN 0.213 nan 8.290 nan 0.000 0.552 223 Q N -0.904 118.876 119.800 -0.032 0.000 2.155 223 Q HA 0.327 4.668 4.340 0.001 0.000 0.220 223 Q C 1.227 177.224 176.000 -0.005 0.000 0.819 223 Q CA 0.107 55.880 55.803 -0.049 0.000 1.032 223 Q CB 1.060 29.669 28.738 -0.216 0.000 1.151 223 Q HN 0.375 nan 8.270 nan 0.000 0.487 224 G N 2.073 110.857 108.800 -0.026 0.000 2.160 224 G HA2 -0.313 3.647 3.960 0.001 0.000 0.251 224 G HA3 -0.313 3.647 3.960 0.001 0.000 0.251 224 G C -0.023 175.049 174.900 0.286 0.000 1.008 224 G CA 0.036 45.122 45.100 -0.023 0.000 0.724 224 G HN 0.214 nan 8.290 nan 0.000 0.514 225 R N -0.866 119.800 120.500 0.277 0.000 2.539 225 R HA 0.508 4.848 4.340 0.001 0.000 0.275 225 R C 1.408 177.863 176.300 0.259 0.000 1.077 225 R CA -0.364 55.874 56.100 0.230 0.000 1.097 225 R CB 0.478 30.870 30.300 0.153 0.000 1.018 225 R HN 0.239 nan 8.270 nan 0.000 0.483 226 L N 1.619 122.931 121.223 0.148 0.000 2.640 226 L HA 0.053 4.394 4.340 0.001 0.000 0.230 226 L C 0.687 177.570 176.870 0.021 0.000 1.123 226 L CA 0.214 55.060 54.840 0.010 0.000 0.900 226 L CB -0.006 42.066 42.059 0.022 0.000 1.146 226 L HN 0.671 nan 8.230 nan 0.000 0.484 227 D N -0.496 119.977 120.400 0.123 0.000 2.424 227 D HA 0.102 4.743 4.640 0.001 0.000 0.220 227 D C 0.800 177.122 176.300 0.036 0.000 1.150 227 D CA -0.117 53.950 54.000 0.112 0.000 0.831 227 D CB 0.160 41.069 40.800 0.182 0.000 0.981 227 D HN 0.040 nan 8.370 nan 0.000 0.500 228 G N -0.232 108.567 108.800 -0.002 0.000 2.563 228 G HA2 0.428 4.389 3.960 0.001 0.000 0.283 228 G HA3 0.428 4.389 3.960 0.001 0.000 0.283 228 G C 0.951 175.712 174.900 -0.232 0.000 1.309 228 G CA -0.206 44.701 45.100 -0.320 0.000 1.022 228 G HN 0.150 nan 8.290 nan 0.000 0.501 229 A N -1.119 121.555 122.820 -0.244 0.000 2.066 229 A HA 0.352 4.672 4.320 0.001 0.000 0.218 229 A C 0.855 178.383 177.584 -0.094 0.000 1.157 229 A CA 0.674 52.625 52.037 -0.143 0.000 0.670 229 A CB -0.310 18.617 19.000 -0.122 0.000 0.804 229 A HN 0.380 nan 8.150 nan 0.000 0.453 230 L N -1.624 119.551 121.223 -0.080 0.000 2.408 230 L HA 0.560 4.901 4.340 0.001 0.000 0.268 230 L C -1.059 175.756 176.870 -0.090 0.000 0.986 230 L CA -0.671 54.132 54.840 -0.062 0.000 0.820 230 L CB 2.271 44.317 42.059 -0.020 0.000 1.303 230 L HN 0.105 nan 8.230 nan 0.000 0.411 231 C N 1.285 120.488 119.300 -0.162 0.000 2.833 231 C HA 0.377 4.838 4.460 0.001 0.000 0.383 231 C C 0.919 175.707 174.990 -0.337 0.000 1.058 231 C CA -0.186 58.610 59.018 -0.371 0.000 1.259 231 C CB 0.982 28.431 27.740 -0.484 0.000 1.726 231 C HN 0.960 nan 8.230 nan 0.000 0.484 232 S N 2.944 118.477 115.700 -0.279 0.000 2.524 232 S HA 0.333 4.803 4.470 0.001 0.000 0.215 232 S C 0.100 174.683 174.600 -0.030 0.000 0.986 232 S CA -0.216 57.928 58.200 -0.093 0.000 0.911 232 S CB -0.207 63.009 63.200 0.027 0.000 0.805 232 S HN 0.885 nan 8.310 nan 0.000 0.501 233 F N 2.036 121.980 119.950 -0.010 0.000 2.518 233 F HA 0.900 5.428 4.527 0.001 0.000 0.338 233 F C 0.171 175.972 175.800 0.002 0.000 1.065 233 F CA -1.235 56.760 58.000 -0.009 0.000 1.012 233 F CB 0.472 39.458 39.000 -0.023 0.000 1.297 233 F HN 0.030 nan 8.300 nan 0.000 0.489 234 S N -0.113 115.734 115.700 0.245 0.000 2.722 234 S HA 0.398 4.869 4.470 0.001 0.000 0.292 234 S C 0.917 175.643 174.600 0.210 0.000 1.135 234 S CA -0.749 57.535 58.200 0.140 0.000 1.003 234 S CB 1.695 64.953 63.200 0.098 0.000 1.067 234 S HN 0.925 nan 8.310 nan 0.000 0.546 235 R N 0.284 120.859 120.500 0.125 0.000 2.096 235 R HA -0.077 4.263 4.340 0.001 0.000 0.235 235 R C 2.457 178.824 176.300 0.113 0.000 1.127 235 R CA 1.868 58.041 56.100 0.122 0.000 0.968 235 R CB -1.104 29.238 30.300 0.071 0.000 0.861 235 R HN 0.904 nan 8.270 nan 0.000 0.440 236 E N 1.284 121.539 120.200 0.091 0.000 2.072 236 E HA -0.200 4.151 4.350 0.001 0.000 0.191 236 E C 1.834 178.485 176.600 0.086 0.000 0.985 236 E CA 1.544 57.988 56.400 0.073 0.000 0.801 236 E CB -0.380 29.354 29.700 0.056 0.000 0.750 236 E HN 0.498 nan 8.360 nan 0.000 0.452 237 K N -0.083 120.383 120.400 0.110 0.000 2.097 237 K HA -0.173 4.147 4.320 0.001 0.000 0.206 237 K C 2.499 179.141 176.600 0.070 0.000 1.049 237 K CA 1.765 58.107 56.287 0.091 0.000 0.933 237 K CB -0.051 32.514 32.500 0.108 0.000 0.717 237 K HN 0.399 nan 8.250 nan 0.000 0.442 238 K N 0.985 121.452 120.400 0.113 0.000 2.057 238 K HA -0.110 4.211 4.320 0.001 0.000 0.206 238 K C 1.806 178.480 176.600 0.123 0.000 1.050 238 K CA 1.372 57.710 56.287 0.084 0.000 0.935 238 K CB -0.448 32.175 32.500 0.205 0.000 0.715 238 K HN 0.020 nan 8.250 nan 0.000 0.439 239 L N 1.074 122.353 121.223 0.094 0.000 2.083 239 L HA -0.151 4.189 4.340 0.001 0.000 0.209 239 L C 2.366 179.263 176.870 0.046 0.000 1.083 239 L CA 1.797 56.669 54.840 0.053 0.000 0.752 239 L CB -0.669 41.410 42.059 0.032 0.000 0.899 239 L HN 0.437 nan 8.230 nan 0.000 0.433 240 D N -0.765 119.677 120.400 0.069 0.000 2.117 240 D HA -0.296 4.345 4.640 0.001 0.000 0.197 240 D C 2.126 178.488 176.300 0.102 0.000 0.987 240 D CA 1.178 55.220 54.000 0.070 0.000 0.829 240 D CB -0.096 40.750 40.800 0.077 0.000 0.961 240 D HN 0.288 nan 8.370 nan 0.000 0.460 241 Y N 0.921 121.231 120.300 0.016 0.000 2.114 241 Y HA -0.131 4.420 4.550 0.001 0.000 0.284 241 Y C 1.928 177.871 175.900 0.073 0.000 1.143 241 Y CA 1.604 59.737 58.100 0.055 0.000 1.135 241 Y CB -0.494 37.945 38.460 -0.035 0.000 0.980 241 Y HN 0.042 nan 8.280 nan 0.000 0.499 242 L N 0.015 121.181 121.223 -0.095 0.000 2.083 242 L HA -0.233 4.107 4.340 0.001 0.000 0.209 242 L C 2.387 179.163 176.870 -0.158 0.000 1.083 242 L CA 1.703 56.440 54.840 -0.171 0.000 0.752 242 L CB -0.523 41.512 42.059 -0.040 0.000 0.899 242 L HN 0.175 nan 8.230 nan 0.000 0.433 243 K N -0.280 120.064 120.400 -0.094 0.000 2.148 243 K HA -0.106 4.214 4.320 0.001 0.000 0.204 243 K C 2.251 178.807 176.600 -0.072 0.000 1.050 243 K CA 0.960 57.203 56.287 -0.073 0.000 0.942 243 K CB -0.016 32.450 32.500 -0.058 0.000 0.724 243 K HN 0.246 nan 8.250 nan 0.000 0.446 244 R N 0.213 120.647 120.500 -0.110 0.000 2.090 244 R HA -0.005 4.336 4.340 0.001 0.000 0.228 244 R C 2.350 178.350 176.300 -0.500 0.000 1.110 244 R CA 0.979 57.008 56.100 -0.118 0.000 0.973 244 R CB -0.219 30.138 30.300 0.095 0.000 0.869 244 R HN 0.147 nan 8.270 nan 0.000 0.440 245 A N 1.043 123.353 122.820 -0.850 0.000 1.865 245 A HA -0.219 4.102 4.320 0.001 0.000 0.217 245 A C 1.957 179.147 177.584 -0.658 0.000 1.191 245 A CA 1.246 52.478 52.037 -1.342 0.000 0.623 245 A CB -0.744 17.711 19.000 -0.910 0.000 0.826 245 A HN 0.352 nan 8.150 nan 0.000 0.444 246 F N 0.710 120.386 119.950 -0.457 0.000 2.091 246 F HA -0.213 4.315 4.527 0.001 0.000 0.299 246 F C 2.240 177.874 175.800 -0.276 0.000 1.103 246 F CA 2.336 60.152 58.000 -0.306 0.000 1.228 246 F CB -0.103 38.766 39.000 -0.219 0.000 0.984 246 F HN 0.128 nan 8.300 nan 0.000 0.477 247 K N -0.166 120.189 120.400 -0.075 0.000 2.147 247 K HA -0.089 4.232 4.320 0.001 0.000 0.205 247 K C 1.989 178.472 176.600 -0.196 0.000 1.049 247 K CA 1.001 57.230 56.287 -0.096 0.000 0.936 247 K CB -0.407 32.079 32.500 -0.024 0.000 0.722 247 K HN 0.337 nan 8.250 nan 0.000 0.446 248 A N 0.210 122.862 122.820 -0.280 0.000 2.235 248 A HA 0.138 4.458 4.320 0.001 0.000 0.208 248 A C 1.364 178.805 177.584 -0.239 0.000 1.172 248 A CA 1.002 52.914 52.037 -0.207 0.000 0.786 248 A CB -0.272 18.583 19.000 -0.242 0.000 0.804 248 A HN 0.438 nan 8.150 nan 0.000 0.479 249 G N -1.919 106.624 108.800 -0.428 0.000 2.176 249 G HA2 -0.184 3.777 3.960 0.001 0.000 0.232 249 G HA3 -0.184 3.777 3.960 0.001 0.000 0.232 249 G C 0.138 174.682 174.900 -0.593 0.000 0.986 249 G CA -0.041 44.676 45.100 -0.639 0.000 0.643 249 G HN 0.760 nan 8.290 nan 0.000 0.522 250 V N 1.553 121.220 119.914 -0.412 0.000 2.521 250 V HA 0.415 4.536 4.120 0.001 0.000 0.286 250 V C 1.448 177.373 176.094 -0.281 0.000 1.034 250 V CA 0.129 62.272 62.300 -0.262 0.000 1.045 250 V CB 1.356 33.029 31.823 -0.250 0.000 0.974 250 V HN 0.311 nan 8.190 nan 0.000 0.480 251 R N 2.650 123.035 120.500 -0.191 0.000 2.369 251 R HA 0.232 4.573 4.340 0.001 0.000 0.210 251 R C 0.225 176.482 176.300 -0.071 0.000 0.881 251 R CA 0.137 56.155 56.100 -0.136 0.000 1.031 251 R CB 0.247 30.448 30.300 -0.165 0.000 1.184 251 R HN 0.892 nan 8.270 nan 0.000 0.581 252 N N 0.186 118.845 118.700 -0.068 0.000 2.610 252 N HA 0.319 5.060 4.740 0.001 0.000 0.264 252 N C -0.967 174.518 175.510 -0.042 0.000 1.348 252 N CA -0.632 52.386 53.050 -0.054 0.000 0.819 252 N CB 1.649 40.101 38.487 -0.057 0.000 1.521 252 N HN -0.152 nan 8.380 nan 0.000 0.497 253 I N 0.027 120.572 120.570 -0.042 0.000 2.466 253 I HA 0.448 4.619 4.170 0.001 0.000 0.289 253 I C -0.467 175.631 176.117 -0.032 0.000 1.026 253 I CA -0.621 60.659 61.300 -0.033 0.000 1.078 253 I CB 1.849 39.823 38.000 -0.044 0.000 1.249 253 I HN 0.755 nan 8.210 nan 0.000 0.429 254 E N 5.102 125.291 120.200 -0.019 0.000 2.350 254 E HA 0.579 4.929 4.350 0.001 0.000 0.243 254 E C -0.730 175.866 176.600 -0.007 0.000 0.959 254 E CA -0.787 55.611 56.400 -0.003 0.000 0.883 254 E CB 1.286 30.978 29.700 -0.014 0.000 1.820 254 E HN 0.483 nan 8.360 nan 0.000 0.441 255 M N -0.513 119.080 119.600 -0.011 0.000 2.511 255 M HA 0.352 4.833 4.480 0.001 0.000 0.387 255 M C -0.406 175.829 176.300 -0.108 0.000 1.112 255 M CA 0.218 55.493 55.300 -0.042 0.000 0.921 255 M CB 0.691 33.307 32.600 0.027 0.000 1.501 255 M HN 0.506 nan 8.290 nan 0.000 0.538 256 E N -0.966 119.156 120.200 -0.130 0.000 2.665 256 E HA 0.066 4.417 4.350 0.001 0.000 0.225 256 E C 1.665 178.160 176.600 -0.176 0.000 0.922 256 E CA 0.375 56.653 56.400 -0.203 0.000 1.242 256 E CB 0.513 30.016 29.700 -0.329 0.000 1.197 256 E HN 0.309 nan 8.360 nan 0.000 0.581 257 S N 0.167 115.793 115.700 -0.124 0.000 2.368 257 S HA -0.224 4.247 4.470 0.001 0.000 0.225 257 S C 2.157 176.742 174.600 -0.025 0.000 1.030 257 S CA 1.745 59.911 58.200 -0.056 0.000 0.999 257 S CB -0.959 62.214 63.200 -0.044 0.000 0.844 257 S HN 0.337 nan 8.310 nan 0.000 0.459 258 T N 0.453 114.966 114.554 -0.067 0.000 2.674 258 T HA -0.039 4.312 4.350 0.001 0.000 0.265 258 T C 1.823 176.323 174.700 -0.333 0.000 1.039 258 T CA 1.183 63.245 62.100 -0.062 0.000 1.150 258 T CB -1.238 67.699 68.868 0.115 0.000 0.864 258 T HN 0.245 nan 8.240 nan 0.000 0.427 259 V N 0.702 120.204 119.914 -0.688 0.000 2.407 259 V HA -0.031 4.090 4.120 0.001 0.000 0.248 259 V C 2.156 177.955 176.094 -0.491 0.000 1.055 259 V CA 1.908 63.549 62.300 -1.099 0.000 1.049 259 V CB -0.872 30.346 31.823 -1.009 0.000 0.662 259 V HN 0.537 nan 8.190 nan 0.000 0.455 260 F N 1.416 121.125 119.950 -0.402 0.000 2.095 260 F HA -0.121 4.407 4.527 0.001 0.000 0.298 260 F C 2.223 177.884 175.800 -0.231 0.000 1.104 260 F CA 2.143 59.970 58.000 -0.288 0.000 1.232 260 F CB -0.742 38.113 39.000 -0.242 0.000 0.987 260 F HN 0.187 nan 8.300 nan 0.000 0.475 261 A N 0.388 123.129 122.820 -0.131 0.000 1.898 261 A HA -0.022 4.298 4.320 0.001 0.000 0.216 261 A C 2.401 179.859 177.584 -0.209 0.000 1.181 261 A CA 1.728 53.663 52.037 -0.172 0.000 0.620 261 A CB -1.580 17.397 19.000 -0.039 0.000 0.819 261 A HN 0.535 nan 8.150 nan 0.000 0.442 262 A N -0.535 122.167 122.820 -0.197 0.000 1.877 262 A HA -0.116 4.205 4.320 0.001 0.000 0.216 262 A C 2.299 179.780 177.584 -0.172 0.000 1.186 262 A CA 1.874 53.833 52.037 -0.130 0.000 0.620 262 A CB -0.514 18.448 19.000 -0.064 0.000 0.822 262 A HN 0.527 nan 8.150 nan 0.000 0.443 263 M N -1.196 118.239 119.600 -0.275 0.000 2.123 263 M HA -0.143 4.337 4.480 0.001 0.000 0.263 263 M C 2.409 178.527 176.300 -0.304 0.000 1.069 263 M CA 1.364 56.492 55.300 -0.286 0.000 1.133 263 M CB -0.544 31.842 32.600 -0.357 0.000 1.356 263 M HN 0.540 nan 8.290 nan 0.000 0.415 264 C N 0.230 119.286 119.300 -0.408 0.000 2.440 264 C HA -0.054 4.407 4.460 0.001 0.000 0.278 264 C C 2.837 177.656 174.990 -0.285 0.000 1.295 264 C CA 1.029 59.798 59.018 -0.415 0.000 1.738 264 C CB -1.803 25.544 27.740 -0.655 0.000 1.987 264 C HN 0.754 nan 8.230 nan 0.000 0.492 265 G N 0.165 108.824 108.800 -0.235 0.000 2.422 265 G HA2 -0.121 3.839 3.960 0.001 0.000 0.218 265 G HA3 -0.121 3.839 3.960 0.001 0.000 0.218 265 G C 1.448 176.290 174.900 -0.097 0.000 1.140 265 G CA 0.418 45.433 45.100 -0.142 0.000 0.775 265 G HN 0.552 nan 8.290 nan 0.000 0.545 266 L N -0.234 120.926 121.223 -0.105 0.000 2.554 266 L HA 0.150 4.491 4.340 0.001 0.000 0.226 266 L C 1.036 177.868 176.870 -0.064 0.000 1.137 266 L CA -0.087 54.722 54.840 -0.052 0.000 0.863 266 L CB 0.298 42.329 42.059 -0.046 0.000 0.985 266 L HN 0.193 nan 8.230 nan 0.000 0.451 267 C N 0.004 119.183 119.300 -0.201 0.000 3.098 267 C HA 0.442 4.903 4.460 0.001 0.000 0.265 267 C C 1.520 176.086 174.990 -0.707 0.000 1.572 267 C CA -0.185 58.567 59.018 -0.444 0.000 1.788 267 C CB -0.482 27.056 27.740 -0.336 0.000 2.982 267 C HN 0.707 nan 8.230 nan 0.000 0.532 268 G N 1.446 110.007 108.800 -0.399 0.000 2.160 268 G HA2 -0.236 3.724 3.960 0.001 0.000 0.251 268 G HA3 -0.236 3.724 3.960 0.001 0.000 0.251 268 G C -0.325 174.484 174.900 -0.150 0.000 1.008 268 G CA 0.091 45.076 45.100 -0.192 0.000 0.724 268 G HN 0.517 nan 8.290 nan 0.000 0.514 269 L N -0.152 120.968 121.223 -0.172 0.000 2.317 269 L HA 0.521 4.862 4.340 0.001 0.000 0.281 269 L C 0.597 177.399 176.870 -0.113 0.000 1.024 269 L CA -0.776 53.977 54.840 -0.144 0.000 0.810 269 L CB 1.632 43.577 42.059 -0.191 0.000 1.240 269 L HN -0.011 nan 8.230 nan 0.000 0.427 270 K N 2.913 123.277 120.400 -0.060 0.000 2.284 270 K HA 0.617 4.937 4.320 0.001 0.000 0.287 270 K C -0.533 176.054 176.600 -0.021 0.000 1.081 270 K CA -0.292 55.979 56.287 -0.026 0.000 0.910 270 K CB 1.215 33.728 32.500 0.022 0.000 1.088 270 K HN 0.659 nan 8.250 nan 0.000 0.478 271 A N 2.332 125.119 122.820 -0.055 0.000 2.325 271 A HA 0.838 5.159 4.320 0.001 0.000 0.333 271 A C -0.929 176.701 177.584 0.077 0.000 1.155 271 A CA -0.584 51.434 52.037 -0.032 0.000 0.814 271 A CB 1.416 20.250 19.000 -0.277 0.000 1.206 271 A HN 0.709 nan 8.150 nan 0.000 0.482 272 A N 0.862 123.806 122.820 0.208 0.000 2.539 272 A HA 0.720 5.040 4.320 0.001 0.000 0.296 272 A C -1.351 176.313 177.584 0.133 0.000 1.073 272 A CA -0.459 51.650 52.037 0.121 0.000 0.700 272 A CB 1.553 20.544 19.000 -0.015 0.000 1.296 272 A HN 1.293 nan 8.150 nan 0.000 0.405 273 V N 1.389 121.316 119.914 0.022 0.000 2.483 273 V HA 0.530 4.651 4.120 0.001 0.000 0.297 273 V C -0.816 175.235 176.094 -0.072 0.000 1.027 273 V CA -0.468 61.779 62.300 -0.088 0.000 0.855 273 V CB 1.535 33.300 31.823 -0.097 0.000 0.995 273 V HN 0.686 nan 8.190 nan 0.000 0.424 274 V N 4.180 124.040 119.914 -0.090 0.000 2.357 274 V HA 0.400 4.521 4.120 0.001 0.000 0.281 274 V C -0.342 175.714 176.094 -0.062 0.000 1.015 274 V CA -0.304 61.966 62.300 -0.050 0.000 0.827 274 V CB 1.341 33.150 31.823 -0.023 0.000 1.018 274 V HN 0.959 nan 8.190 nan 0.000 0.432 275 C N 4.073 123.336 119.300 -0.062 0.000 2.507 275 C HA 0.699 5.159 4.460 0.001 0.000 0.319 275 C C 0.350 175.292 174.990 -0.081 0.000 1.208 275 C CA -0.689 58.288 59.018 -0.068 0.000 1.619 275 C CB 1.850 29.550 27.740 -0.067 0.000 2.230 275 C HN 0.658 nan 8.230 nan 0.000 0.492 276 V N 3.594 123.456 119.914 -0.087 0.000 2.743 276 V HA 0.644 4.765 4.120 0.001 0.000 0.301 276 V C 0.487 176.505 176.094 -0.126 0.000 1.057 276 V CA 0.180 62.398 62.300 -0.137 0.000 1.006 276 V CB 2.147 33.891 31.823 -0.132 0.000 1.024 276 V HN 1.059 nan 8.190 nan 0.000 0.473 277 T N 4.541 118.984 114.554 -0.186 0.000 2.875 277 T HA 0.491 4.842 4.350 0.001 0.000 0.284 277 T C 0.592 175.200 174.700 -0.153 0.000 0.995 277 T CA -0.638 61.376 62.100 -0.143 0.000 1.060 277 T CB 1.302 70.088 68.868 -0.137 0.000 0.967 277 T HN 0.496 nan 8.240 nan 0.000 0.476 278 L N 2.109 123.315 121.223 -0.028 0.000 2.590 278 L HA 0.458 4.798 4.340 0.001 0.000 0.227 278 L C 0.377 177.302 176.870 0.092 0.000 1.099 278 L CA -0.089 54.804 54.840 0.089 0.000 0.872 278 L CB -0.103 42.022 42.059 0.110 0.000 1.088 278 L HN 0.690 nan 8.230 nan 0.000 0.479 279 L N -4.724 116.514 121.223 0.024 0.000 2.869 279 L HA 0.565 4.905 4.340 0.001 0.000 0.265 279 L C -1.948 174.913 176.870 -0.015 0.000 1.011 279 L CA -0.964 53.889 54.840 0.021 0.000 0.913 279 L CB 2.049 44.129 42.059 0.036 0.000 1.490 279 L HN -0.315 nan 8.230 nan 0.000 0.410 280 D N 1.198 121.590 120.400 -0.014 0.000 2.359 280 D HA 0.329 4.970 4.640 0.001 0.000 0.230 280 D C 0.693 176.979 176.300 -0.024 0.000 1.118 280 D CA -0.390 53.593 54.000 -0.028 0.000 0.844 280 D CB 1.403 42.183 40.800 -0.033 0.000 1.059 280 D HN 0.505 nan 8.370 nan 0.000 0.493 281 R N 3.121 123.603 120.500 -0.030 0.000 2.285 281 R HA 0.016 4.357 4.340 0.001 0.000 0.213 281 R C 1.491 177.779 176.300 -0.019 0.000 1.068 281 R CA 0.315 56.400 56.100 -0.026 0.000 1.004 281 R CB -0.184 30.095 30.300 -0.036 0.000 0.873 281 R HN 0.582 nan 8.270 nan 0.000 0.467 282 L N 0.229 121.430 121.223 -0.036 0.000 2.395 282 L HA -0.096 4.245 4.340 0.001 0.000 0.218 282 L C 1.008 177.862 176.870 -0.028 0.000 1.130 282 L CA 0.860 55.673 54.840 -0.044 0.000 0.826 282 L CB -0.091 41.914 42.059 -0.091 0.000 0.941 282 L HN -0.004 nan 8.230 nan 0.000 0.451 283 D N -1.297 119.092 120.400 -0.018 0.000 2.463 283 D HA 0.091 4.732 4.640 0.001 0.000 0.237 283 D C 0.623 176.928 176.300 0.009 0.000 1.013 283 D CA 0.665 54.661 54.000 -0.007 0.000 0.910 283 D CB 0.654 41.449 40.800 -0.009 0.000 1.080 283 D HN 0.389 nan 8.370 nan 0.000 0.498 284 C N -1.522 117.786 119.300 0.013 0.000 3.314 284 C HA 0.576 5.037 4.460 0.001 0.000 0.344 284 C C -0.143 174.863 174.990 0.027 0.000 1.461 284 C CA -0.722 58.312 59.018 0.027 0.000 1.249 284 C CB 1.846 29.605 27.740 0.032 0.000 1.632 284 C HN -0.039 nan 8.230 nan 0.000 0.452 285 D N -1.018 119.409 120.400 0.045 0.000 2.504 285 D HA 0.095 4.735 4.640 0.001 0.000 0.276 285 D C 0.078 176.425 176.300 0.079 0.000 1.073 285 D CA 0.529 54.555 54.000 0.043 0.000 0.905 285 D CB 0.070 40.916 40.800 0.077 0.000 1.350 285 D HN 0.611 nan 8.370 nan 0.000 0.496 286 Q N 0.929 120.789 119.800 0.100 0.000 2.314 286 Q HA 0.321 4.662 4.340 0.001 0.000 0.258 286 Q C -0.071 175.991 176.000 0.104 0.000 0.954 286 Q CA -0.025 55.853 55.803 0.124 0.000 0.890 286 Q CB 2.045 30.847 28.738 0.107 0.000 1.210 286 Q HN 0.142 nan 8.270 nan 0.000 0.410 287 I N 3.045 123.688 120.570 0.122 0.000 2.281 287 I HA 0.046 4.217 4.170 0.001 0.000 0.293 287 I C 0.203 176.367 176.117 0.077 0.000 1.085 287 I CA -0.094 61.267 61.300 0.102 0.000 1.257 287 I CB 0.127 38.199 38.000 0.119 0.000 1.430 287 I HN 0.323 nan 8.210 nan 0.000 0.489 288 N N 8.390 127.127 118.700 0.063 0.000 2.706 288 N HA 0.479 5.220 4.740 0.001 0.000 0.240 288 N C -1.465 174.065 175.510 0.033 0.000 1.039 288 N CA -0.234 52.844 53.050 0.046 0.000 0.888 288 N CB 0.593 39.105 38.487 0.043 0.000 1.128 288 N HN 0.450 nan 8.380 nan 0.000 0.512 289 L N 2.820 124.055 121.223 0.020 0.000 2.408 289 L HA 0.592 4.933 4.340 0.001 0.000 0.268 289 L C -2.008 174.848 176.870 -0.024 0.000 0.986 289 L CA -1.936 52.895 54.840 -0.015 0.000 0.820 289 L CB 2.231 44.267 42.059 -0.038 0.000 1.303 289 L HN 0.296 nan 8.230 nan 0.000 0.411 290 P HA 0.029 nan 4.420 nan 0.000 0.268 290 P C 0.382 177.670 177.300 -0.020 0.000 1.204 290 P CA -0.044 63.046 63.100 -0.016 0.000 0.768 290 P CB 0.544 32.224 31.700 -0.032 0.000 0.842 291 H N 2.424 121.459 119.070 -0.058 0.000 2.297 291 H HA -0.266 4.291 4.556 0.001 0.000 0.289 291 H C 1.161 176.443 175.328 -0.077 0.000 1.105 291 H CA 2.545 58.560 56.048 -0.056 0.000 1.219 291 H CB -0.068 29.671 29.762 -0.037 0.000 1.351 291 H HN 0.406 nan 8.280 nan 0.000 0.481 292 D N -0.540 119.831 120.400 -0.049 0.000 2.144 292 D HA -0.125 4.515 4.640 0.001 0.000 0.199 292 D C 2.469 178.644 176.300 -0.208 0.000 0.984 292 D CA 1.375 55.310 54.000 -0.108 0.000 0.834 292 D CB -0.323 40.466 40.800 -0.019 0.000 0.955 292 D HN 0.334 nan 8.370 nan 0.000 0.465 293 V N 0.954 120.715 119.914 -0.254 0.000 2.358 293 V HA -0.187 3.934 4.120 0.001 0.000 0.246 293 V C 2.455 178.180 176.094 -0.616 0.000 1.047 293 V CA 0.940 62.959 62.300 -0.468 0.000 1.035 293 V CB -0.473 31.075 31.823 -0.458 0.000 0.658 293 V HN 0.128 nan 8.190 nan 0.000 0.452 294 L N 0.189 121.179 121.223 -0.388 0.000 2.012 294 L HA -0.127 4.213 4.340 0.001 0.000 0.210 294 L C 2.376 179.125 176.870 -0.201 0.000 1.073 294 L CA 1.935 56.625 54.840 -0.249 0.000 0.748 294 L CB -0.551 41.410 42.059 -0.163 0.000 0.891 294 L HN 0.122 nan 8.230 nan 0.000 0.431 295 V N -0.155 119.588 119.914 -0.284 0.000 2.295 295 V HA -0.308 3.813 4.120 0.001 0.000 0.246 295 V C 2.606 178.625 176.094 -0.124 0.000 1.049 295 V CA 2.061 64.226 62.300 -0.225 0.000 1.024 295 V CB -0.724 30.915 31.823 -0.307 0.000 0.648 295 V HN 0.607 nan 8.190 nan 0.000 0.447 296 E N -0.695 119.424 120.200 -0.135 0.000 2.058 296 E HA -0.244 4.107 4.350 0.001 0.000 0.194 296 E C 2.311 178.965 176.600 0.089 0.000 0.997 296 E CA 1.715 58.089 56.400 -0.044 0.000 0.801 296 E CB -0.151 29.511 29.700 -0.064 0.000 0.746 296 E HN 0.641 nan 8.360 nan 0.000 0.450 297 Y N 1.053 121.312 120.300 -0.068 0.000 2.145 297 Y HA -0.181 4.370 4.550 0.001 0.000 0.286 297 Y C 2.420 178.280 175.900 -0.067 0.000 1.145 297 Y CA 1.194 59.252 58.100 -0.070 0.000 1.148 297 Y CB -0.962 37.458 38.460 -0.066 0.000 0.981 297 Y HN 0.183 nan 8.280 nan 0.000 0.507 298 Q N -0.310 119.548 119.800 0.097 0.000 2.234 298 Q HA -0.223 4.117 4.340 0.001 0.000 0.206 298 Q C 1.884 177.884 176.000 0.001 0.000 0.980 298 Q CA 1.436 57.253 55.803 0.023 0.000 0.869 298 Q CB -0.202 28.528 28.738 -0.014 0.000 0.912 298 Q HN 0.611 nan 8.270 nan 0.000 0.436 299 Q N -0.603 119.195 119.800 -0.003 0.000 2.424 299 Q HA 0.041 4.382 4.340 0.001 0.000 0.204 299 Q C 1.642 177.652 176.000 0.018 0.000 0.933 299 Q CA -0.006 55.770 55.803 -0.045 0.000 0.929 299 Q CB 0.357 29.038 28.738 -0.096 0.000 1.037 299 Q HN 0.255 nan 8.270 nan 0.000 0.511 300 R N 0.527 121.079 120.500 0.086 0.000 2.081 300 R HA -0.108 4.233 4.340 0.001 0.000 0.235 300 R C -0.762 175.717 176.300 0.298 0.000 1.131 300 R CA 1.269 57.501 56.100 0.221 0.000 0.960 300 R CB -1.133 29.152 30.300 -0.024 0.000 0.856 300 R HN 0.187 nan 8.270 nan 0.000 0.436 301 P HA -0.217 nan 4.420 nan 0.000 0.216 301 P C 1.036 178.438 177.300 0.170 0.000 1.150 301 P CA 1.343 64.530 63.100 0.146 0.000 0.837 301 P CB -0.120 31.597 31.700 0.028 0.000 0.786 302 Q N -0.423 119.466 119.800 0.148 0.000 2.224 302 Q HA -0.096 4.245 4.340 0.001 0.000 0.203 302 Q C 1.893 178.057 176.000 0.273 0.000 0.970 302 Q CA 1.117 57.083 55.803 0.273 0.000 0.865 302 Q CB -1.080 27.805 28.738 0.246 0.000 0.922 302 Q HN 0.237 nan 8.270 nan 0.000 0.445 303 L N 0.188 121.501 121.223 0.149 0.000 2.056 303 L HA -0.162 4.179 4.340 0.001 0.000 0.207 303 L C 2.450 179.323 176.870 0.005 0.000 1.078 303 L CA 0.670 55.577 54.840 0.112 0.000 0.749 303 L CB -0.447 41.632 42.059 0.034 0.000 0.901 303 L HN 0.286 nan 8.230 nan 0.000 0.433 304 L N -0.194 121.027 121.223 -0.003 0.000 2.056 304 L HA -0.170 4.171 4.340 0.001 0.000 0.207 304 L C 2.285 179.218 176.870 0.105 0.000 1.078 304 L CA 1.726 56.546 54.840 -0.034 0.000 0.749 304 L CB -0.335 41.802 42.059 0.130 0.000 0.901 304 L HN 0.027 nan 8.230 nan 0.000 0.433 305 I N -0.699 119.986 120.570 0.191 0.000 2.252 305 I HA -0.222 3.949 4.170 0.001 0.000 0.245 305 I C 2.831 179.096 176.117 0.246 0.000 1.102 305 I CA 1.668 63.121 61.300 0.256 0.000 1.385 305 I CB -1.110 37.072 38.000 0.303 0.000 1.064 305 I HN 0.429 nan 8.210 nan 0.000 0.414 306 S N 0.607 116.448 115.700 0.236 0.000 2.359 306 S HA -0.263 4.208 4.470 0.001 0.000 0.224 306 S C 2.183 176.769 174.600 -0.024 0.000 1.035 306 S CA 1.863 60.103 58.200 0.068 0.000 1.018 306 S CB -0.543 62.709 63.200 0.086 0.000 0.876 306 S HN 0.532 nan 8.310 nan 0.000 0.448 307 N N 0.140 118.844 118.700 0.007 0.000 2.104 307 N HA -0.157 4.584 4.740 0.001 0.000 0.190 307 N C 1.701 177.205 175.510 -0.011 0.000 1.024 307 N CA 1.774 54.803 53.050 -0.035 0.000 0.853 307 N CB -0.592 37.860 38.487 -0.060 0.000 1.008 307 N HN 0.561 nan 8.380 nan 0.000 0.424 308 F N 1.630 121.529 119.950 -0.086 0.000 2.102 308 F HA -0.014 4.514 4.527 0.002 0.000 0.298 308 F C 2.288 177.990 175.800 -0.162 0.000 1.105 308 F CA 1.107 59.059 58.000 -0.080 0.000 1.239 308 F CB -0.426 38.556 39.000 -0.030 0.000 0.991 308 F HN -0.014 nan 8.300 nan 0.000 0.474 309 I N 0.142 120.487 120.570 -0.375 0.000 2.179 309 I HA -0.276 3.895 4.170 0.001 0.000 0.242 309 I C 2.579 178.388 176.117 -0.513 0.000 1.088 309 I CA 1.332 62.180 61.300 -0.753 0.000 1.357 309 I CB -0.523 37.080 38.000 -0.662 0.000 1.051 309 I HN 0.087 nan 8.210 nan 0.000 0.409 310 R N 0.352 120.659 120.500 -0.321 0.000 2.081 310 R HA -0.199 4.142 4.340 0.001 0.000 0.235 310 R C 2.452 178.627 176.300 -0.209 0.000 1.131 310 R CA 1.514 57.469 56.100 -0.241 0.000 0.960 310 R CB -0.349 29.831 30.300 -0.199 0.000 0.856 310 R HN 0.291 nan 8.270 nan 0.000 0.436 311 R N 0.539 120.908 120.500 -0.218 0.000 2.075 311 R HA -0.060 4.280 4.340 0.001 0.000 0.232 311 R C 2.145 178.328 176.300 -0.196 0.000 1.126 311 R CA 1.132 57.127 56.100 -0.176 0.000 0.963 311 R CB 0.044 30.259 30.300 -0.142 0.000 0.858 311 R HN 0.006 nan 8.270 nan 0.000 0.435 312 R N 0.459 120.769 120.500 -0.316 0.000 2.092 312 R HA -0.053 4.288 4.340 0.001 0.000 0.231 312 R C 2.065 178.330 176.300 -0.058 0.000 1.119 312 R CA 1.108 57.086 56.100 -0.204 0.000 0.970 312 R CB -0.361 29.798 30.300 -0.234 0.000 0.864 312 R HN 0.352 nan 8.270 nan 0.000 0.440 313 L N -0.415 120.762 121.223 -0.077 0.000 2.591 313 L HA 0.138 4.479 4.340 0.001 0.000 0.228 313 L C 1.006 177.846 176.870 -0.050 0.000 1.133 313 L CA 0.510 55.336 54.840 -0.023 0.000 0.880 313 L CB -0.108 41.933 42.059 -0.030 0.000 1.033 313 L HN 0.369 nan 8.230 nan 0.000 0.450 314 G N 0.717 109.473 108.800 -0.074 0.000 2.160 314 G HA2 -0.272 3.689 3.960 0.001 0.000 0.251 314 G HA3 -0.272 3.689 3.960 0.001 0.000 0.251 314 G C 0.273 175.128 174.900 -0.075 0.000 1.008 314 G CA 0.123 45.184 45.100 -0.066 0.000 0.724 314 G HN 0.247 nan 8.290 nan 0.000 0.514 315 L N 0.000 121.162 121.223 -0.102 0.000 2.949 315 L HA 0.000 4.341 4.340 0.001 0.000 0.249 315 L CA 0.000 54.771 54.840 -0.114 0.000 0.813 315 L CB 0.000 41.964 42.059 -0.158 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502