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_C DATA FIRST_RESID 23 DATA SEQUENCE RFVHVKNPYL DLMDEDILYH LDLGTKTHNL PAMFGDVKFV CVGGSPNRMK DATA SEQUENCE AFALFMHKEL GFXXXXXXXK 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 0.000 176.230 176.300 -0.116 0.000 0.893 23 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 23 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 24 F N 2.498 122.485 119.950 0.062 0.000 2.389 24 F HA 0.287 4.814 4.527 -0.000 0.000 0.337 24 F C 0.855 176.735 175.800 0.133 0.000 1.112 24 F CA -0.284 57.766 58.000 0.083 0.000 1.192 24 F CB 1.408 40.460 39.000 0.087 0.000 1.185 24 F HN 0.044 nan 8.300 nan 0.000 0.552 25 V N 4.533 124.602 119.914 0.258 0.000 2.479 25 V HA 0.105 4.224 4.120 -0.000 0.000 0.281 25 V C 0.215 176.462 176.094 0.254 0.000 1.031 25 V CA -0.149 62.241 62.300 0.149 0.000 1.038 25 V CB -0.334 31.527 31.823 0.064 0.000 0.981 25 V HN 0.730 nan 8.190 nan 0.000 0.478 26 H N 3.747 122.857 119.070 0.068 0.000 2.797 26 H HA 0.802 5.358 4.556 -0.000 0.000 0.372 26 H C -0.672 174.551 175.328 -0.176 0.000 1.168 26 H CA -0.957 55.076 56.048 -0.024 0.000 1.163 26 H CB 1.832 31.593 29.762 -0.002 0.000 1.778 26 H HN 0.448 nan 8.280 nan 0.000 0.551 27 V N -0.568 119.169 119.914 -0.294 0.000 3.109 27 V HA 0.502 4.621 4.120 -0.000 0.000 0.317 27 V C -0.012 176.045 176.094 -0.062 0.000 1.074 27 V CA -1.079 61.066 62.300 -0.258 0.000 1.033 27 V CB 1.441 33.047 31.823 -0.361 0.000 1.111 27 V HN 0.809 nan 8.190 nan 0.000 0.458 28 K N 2.176 122.555 120.400 -0.037 0.000 3.022 28 K HA 0.431 4.750 4.320 -0.000 0.000 0.178 28 K C -0.757 175.855 176.600 0.020 0.000 1.089 28 K CA -0.145 56.154 56.287 0.021 0.000 0.916 28 K CB 0.269 32.792 32.500 0.039 0.000 1.159 28 K HN 0.754 nan 8.250 nan 0.000 0.592 29 N N 1.471 120.174 118.700 0.004 0.000 2.599 29 N HA 0.169 4.909 4.740 -0.000 0.000 0.283 29 N C -2.234 173.279 175.510 0.005 0.000 1.160 29 N CA -1.588 51.487 53.050 0.043 0.000 0.869 29 N CB 1.551 40.084 38.487 0.077 0.000 1.448 29 N HN -0.006 nan 8.380 nan 0.000 0.535 30 P HA 0.005 nan 4.420 nan 0.000 0.229 30 P C 0.679 177.855 177.300 -0.205 0.000 1.160 30 P CA 0.762 63.764 63.100 -0.164 0.000 0.777 30 P CB 0.218 31.758 31.700 -0.266 0.000 0.814 31 Y N -0.243 120.069 120.300 0.020 0.000 2.373 31 Y HA -0.011 4.539 4.550 -0.000 0.000 0.293 31 Y C 2.592 178.517 175.900 0.042 0.000 1.129 31 Y CA 0.491 58.608 58.100 0.028 0.000 1.226 31 Y CB -1.038 37.436 38.460 0.023 0.000 1.000 31 Y HN -0.173 nan 8.280 nan 0.000 0.549 32 L N 0.160 121.485 121.223 0.171 0.000 2.013 32 L HA -0.301 4.038 4.340 -0.000 0.000 0.212 32 L C 2.438 179.402 176.870 0.156 0.000 1.073 32 L CA 2.047 56.980 54.840 0.155 0.000 0.753 32 L CB -1.052 41.077 42.059 0.117 0.000 0.890 32 L HN 0.474 nan 8.230 nan 0.000 0.432 33 D N -0.421 120.051 120.400 0.120 0.000 2.263 33 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 33 D C 2.029 178.383 176.300 0.089 0.000 0.971 33 D CA 1.035 55.102 54.000 0.111 0.000 0.867 33 D CB -0.441 40.405 40.800 0.077 0.000 0.929 33 D HN 0.355 nan 8.370 nan 0.000 0.492 34 L N -0.814 120.462 121.223 0.088 0.000 2.395 34 L HA 0.153 4.492 4.340 -0.000 0.000 0.218 34 L C 1.222 178.145 176.870 0.089 0.000 1.130 34 L CA 0.128 55.018 54.840 0.083 0.000 0.826 34 L CB -0.176 41.943 42.059 0.100 0.000 0.941 34 L HN 0.327 nan 8.230 nan 0.000 0.451 35 M N -0.215 119.447 119.600 0.103 0.000 2.233 35 M HA 0.025 4.505 4.480 -0.000 0.000 0.350 35 M C 0.731 177.073 176.300 0.071 0.000 1.176 35 M CA -0.256 55.098 55.300 0.090 0.000 1.150 35 M CB 0.821 33.484 32.600 0.105 0.000 1.530 35 M HN -0.068 nan 8.290 nan 0.000 0.459 36 D N 1.851 122.282 120.400 0.053 0.000 2.117 36 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 36 D C 0.340 176.658 176.300 0.031 0.000 0.982 36 D CA 1.389 55.411 54.000 0.038 0.000 0.828 36 D CB 0.238 41.056 40.800 0.031 0.000 0.967 36 D HN 0.759 nan 8.370 nan 0.000 0.464 37 E N -0.251 119.970 120.200 0.035 0.000 2.390 37 E HA 0.406 4.755 4.350 -0.000 0.000 0.277 37 E C -1.598 175.028 176.600 0.043 0.000 0.939 37 E CA -0.911 55.503 56.400 0.023 0.000 0.769 37 E CB 2.111 31.824 29.700 0.023 0.000 1.251 37 E HN -0.319 nan 8.360 nan 0.000 0.450 38 D N 2.312 122.727 120.400 0.024 0.000 2.425 38 D HA 0.352 4.992 4.640 -0.000 0.000 0.240 38 D C -1.069 175.281 176.300 0.084 0.000 1.080 38 D CA -0.555 53.497 54.000 0.086 0.000 0.836 38 D CB 1.044 41.952 40.800 0.181 0.000 1.125 38 D HN 0.494 nan 8.370 nan 0.000 0.525 39 I N 4.628 125.262 120.570 0.107 0.000 2.297 39 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 39 I C 0.262 176.470 176.117 0.152 0.000 1.033 39 I CA -0.596 60.776 61.300 0.121 0.000 1.253 39 I CB 1.122 39.196 38.000 0.123 0.000 1.396 39 I HN 0.264 nan 8.210 nan 0.000 0.476 40 L N 7.404 128.710 121.223 0.139 0.000 2.399 40 L HA 0.083 4.423 4.340 -0.000 0.000 0.257 40 L C 1.104 178.061 176.870 0.145 0.000 1.236 40 L CA -0.246 54.684 54.840 0.150 0.000 1.144 40 L CB -0.591 41.530 42.059 0.103 0.000 1.379 40 L HN 0.663 nan 8.230 nan 0.000 0.414 41 Y N 1.685 122.010 120.300 0.042 0.000 2.102 41 Y HA -0.350 4.200 4.550 -0.000 0.000 0.280 41 Y C 2.179 178.021 175.900 -0.098 0.000 1.178 41 Y CA 2.240 60.300 58.100 -0.067 0.000 1.146 41 Y CB -0.064 38.290 38.460 -0.177 0.000 0.968 41 Y HN 0.531 nan 8.280 nan 0.000 0.504 42 H N -0.911 118.223 119.070 0.106 0.000 2.470 42 H HA 0.031 4.587 4.556 -0.000 0.000 0.289 42 H C 2.012 177.421 175.328 0.136 0.000 1.033 42 H CA 1.487 57.591 56.048 0.093 0.000 1.331 42 H CB -0.156 29.811 29.762 0.342 0.000 1.414 42 H HN 0.327 nan 8.280 nan 0.000 0.545 43 L N -0.257 121.094 121.223 0.213 0.000 2.418 43 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 43 L C 0.425 177.309 176.870 0.022 0.000 1.125 43 L CA 0.453 55.370 54.840 0.128 0.000 0.835 43 L CB 0.123 42.204 42.059 0.036 0.000 0.953 43 L HN 0.300 nan 8.230 nan 0.000 0.454 44 D N 0.192 120.571 120.400 -0.036 0.000 2.800 44 D HA -0.181 4.459 4.640 -0.000 0.000 0.232 44 D C -0.493 175.788 176.300 -0.032 0.000 1.137 44 D CA 0.659 54.622 54.000 -0.061 0.000 0.718 44 D CB -0.979 39.785 40.800 -0.061 0.000 1.084 44 D HN 0.161 nan 8.370 nan 0.000 0.432 45 L N -1.171 120.020 121.223 -0.055 0.000 2.279 45 L HA 0.953 5.292 4.340 -0.000 0.000 0.262 45 L C 0.963 177.854 176.870 0.036 0.000 1.019 45 L CA -0.435 54.305 54.840 -0.167 0.000 0.823 45 L CB 2.346 44.253 42.059 -0.254 0.000 1.358 45 L HN 0.105 nan 8.230 nan 0.000 0.432 46 G N -1.437 107.444 108.800 0.135 0.000 2.632 46 G HA2 0.367 4.327 3.960 -0.000 0.000 0.292 46 G HA3 0.367 4.327 3.960 -0.000 0.000 0.292 46 G C 0.191 175.166 174.900 0.125 0.000 1.465 46 G CA 0.267 45.448 45.100 0.136 0.000 0.824 46 G HN 0.643 nan 8.290 nan 0.000 0.509 47 T N -1.487 113.064 114.554 -0.005 0.000 2.833 47 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 47 T C 1.868 176.567 174.700 -0.002 0.000 1.054 47 T CA 1.766 63.822 62.100 -0.074 0.000 1.135 47 T CB -0.014 68.704 68.868 -0.249 0.000 0.869 47 T HN 0.474 nan 8.240 nan 0.000 0.466 48 K N 1.128 121.540 120.400 0.020 0.000 2.137 48 K HA -0.029 4.290 4.320 -0.000 0.000 0.202 48 K C 2.327 178.931 176.600 0.007 0.000 1.052 48 K CA 1.442 57.737 56.287 0.014 0.000 0.961 48 K CB -0.099 32.411 32.500 0.017 0.000 0.741 48 K HN 0.581 nan 8.250 nan 0.000 0.452 49 T N -2.116 112.457 114.554 0.033 0.000 3.065 49 T HA 0.087 4.436 4.350 -0.000 0.000 0.252 49 T C 0.041 174.548 174.700 -0.321 0.000 1.099 49 T CA -0.003 62.042 62.100 -0.091 0.000 1.063 49 T CB -0.117 68.741 68.868 -0.018 0.000 0.948 49 T HN 0.121 nan 8.240 nan 0.000 0.506 50 H N 0.385 119.469 119.070 0.023 0.000 2.851 50 H HA 0.541 5.097 4.556 -0.000 0.000 0.372 50 H C -0.966 174.379 175.328 0.029 0.000 1.158 50 H CA -0.986 55.082 56.048 0.034 0.000 1.159 50 H CB 1.134 30.942 29.762 0.076 0.000 1.757 50 H HN -0.040 nan 8.280 nan 0.000 0.546 51 N N 3.002 121.781 118.700 0.131 0.000 2.767 51 N HA 0.072 4.811 4.740 -0.000 0.000 0.238 51 N C 0.527 176.102 175.510 0.108 0.000 1.083 51 N CA 0.053 53.151 53.050 0.080 0.000 0.964 51 N CB 0.144 38.649 38.487 0.030 0.000 1.252 51 N HN 0.633 nan 8.380 nan 0.000 0.512 52 L N 2.800 124.125 121.223 0.170 0.000 2.046 52 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 52 L C -0.640 176.373 176.870 0.238 0.000 1.077 52 L CA 1.190 56.205 54.840 0.290 0.000 0.747 52 L CB -1.306 40.932 42.059 0.298 0.000 0.896 52 L HN 0.345 nan 8.230 nan 0.000 0.432 53 P HA -0.141 nan 4.420 nan 0.000 0.217 53 P C 1.479 178.819 177.300 0.067 0.000 1.150 53 P CA 1.674 64.842 63.100 0.113 0.000 0.832 53 P CB 0.033 31.780 31.700 0.079 0.000 0.787 54 A N -0.980 121.857 122.820 0.028 0.000 1.873 54 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 54 A C 2.183 179.716 177.584 -0.085 0.000 1.186 54 A CA 1.758 53.785 52.037 -0.017 0.000 0.616 54 A CB -1.407 17.581 19.000 -0.021 0.000 0.823 54 A HN 0.091 nan 8.150 nan 0.000 0.442 55 M N -2.321 117.173 119.600 -0.177 0.000 2.200 55 M HA 0.029 4.508 4.480 -0.000 0.000 0.265 55 M C 0.853 176.767 176.300 -0.643 0.000 1.066 55 M CA 1.432 56.422 55.300 -0.516 0.000 1.127 55 M CB -0.016 32.067 32.600 -0.861 0.000 1.379 55 M HN 0.466 nan 8.290 nan 0.000 0.420 56 F N -2.209 117.773 119.950 0.053 0.000 2.817 56 F HA 0.364 4.891 4.527 -0.000 0.000 0.333 56 F C 2.030 177.859 175.800 0.048 0.000 1.085 56 F CA -0.236 57.796 58.000 0.053 0.000 1.170 56 F CB -0.889 38.144 39.000 0.056 0.000 1.066 56 F HN 0.024 nan 8.300 nan 0.000 0.564 57 G N 0.938 109.845 108.800 0.178 0.000 2.507 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.221 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.221 57 G C 1.278 176.230 174.900 0.088 0.000 1.119 57 G CA 1.632 46.807 45.100 0.125 0.000 0.751 57 G HN 0.456 nan 8.290 nan 0.000 0.574 58 D N 0.122 120.569 120.400 0.078 0.000 2.328 58 D HA 0.058 4.697 4.640 -0.000 0.000 0.221 58 D C 0.605 176.946 176.300 0.069 0.000 1.072 58 D CA -0.309 53.724 54.000 0.055 0.000 0.850 58 D CB -0.217 40.609 40.800 0.043 0.000 0.922 58 D HN 0.118 nan 8.370 nan 0.000 0.516 59 V N 1.423 121.400 119.914 0.105 0.000 2.521 59 V HA 0.027 4.147 4.120 -0.000 0.000 0.286 59 V C 1.195 177.288 176.094 -0.001 0.000 1.034 59 V CA 0.261 62.631 62.300 0.116 0.000 1.045 59 V CB 1.470 33.404 31.823 0.185 0.000 0.974 59 V HN 0.069 nan 8.190 nan 0.000 0.480 60 K N 3.617 123.968 120.400 -0.081 0.000 2.474 60 K HA 0.294 4.614 4.320 -0.000 0.000 0.204 60 K C -0.457 175.736 176.600 -0.677 0.000 1.220 60 K CA 0.461 56.494 56.287 -0.424 0.000 0.966 60 K CB 0.833 32.963 32.500 -0.616 0.000 1.049 60 K HN 0.522 nan 8.250 nan 0.000 0.554 61 F N 0.877 120.916 119.950 0.148 0.000 2.507 61 F HA 0.364 4.891 4.527 -0.000 0.000 0.328 61 F C -0.170 175.741 175.800 0.186 0.000 1.136 61 F CA -1.170 56.944 58.000 0.189 0.000 0.930 61 F CB 1.828 40.968 39.000 0.234 0.000 1.166 61 F HN -0.449 nan 8.300 nan 0.000 0.436 62 V N 2.541 122.631 119.914 0.294 0.000 2.384 62 V HA 0.433 4.553 4.120 -0.000 0.000 0.287 62 V C -0.656 175.561 176.094 0.206 0.000 1.020 62 V CA -0.705 61.727 62.300 0.220 0.000 0.850 62 V CB 1.529 33.430 31.823 0.130 0.000 0.987 62 V HN 0.900 nan 8.190 nan 0.000 0.436 63 C N 5.297 124.697 119.300 0.166 0.000 2.319 63 C HA 0.755 5.215 4.460 -0.000 0.000 0.323 63 C C 0.105 175.067 174.990 -0.047 0.000 1.277 63 C CA -0.801 58.214 59.018 -0.004 0.000 1.517 63 C CB 0.916 28.533 27.740 -0.205 0.000 2.206 63 C HN 0.795 nan 8.230 nan 0.000 0.486 64 V N 1.861 121.739 119.914 -0.061 0.000 2.604 64 V HA 1.081 5.200 4.120 -0.000 0.000 0.305 64 V C -0.121 175.936 176.094 -0.062 0.000 1.043 64 V CA 0.006 62.310 62.300 0.006 0.000 0.888 64 V CB 1.425 33.327 31.823 0.131 0.000 0.995 64 V HN 1.100 nan 8.190 nan 0.000 0.429 65 G N 1.952 110.659 108.800 -0.154 0.000 2.692 65 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 65 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 65 G C 0.405 174.846 174.900 -0.765 0.000 1.423 65 G CA -0.113 44.789 45.100 -0.331 0.000 0.843 65 G HN 1.181 nan 8.290 nan 0.000 0.486 66 G N -0.385 108.012 108.800 -0.672 0.000 2.394 66 G HA2 0.119 4.079 3.960 -0.000 0.000 0.214 66 G HA3 0.119 4.079 3.960 -0.000 0.000 0.214 66 G C 1.062 175.817 174.900 -0.241 0.000 1.176 66 G CA 1.383 46.152 45.100 -0.551 0.000 0.786 66 G HN 0.965 nan 8.290 nan 0.000 0.533 67 S N 1.115 116.729 115.700 -0.143 0.000 2.474 67 S HA 0.387 4.856 4.470 -0.000 0.000 0.276 67 S C -1.118 173.482 174.600 -0.001 0.000 1.227 67 S CA -1.357 56.811 58.200 -0.054 0.000 1.050 67 S CB 1.581 64.760 63.200 -0.034 0.000 0.939 67 S HN -0.054 nan 8.310 nan 0.000 0.490 68 P HA -0.068 nan 4.420 nan 0.000 0.216 68 P C 0.973 178.346 177.300 0.122 0.000 1.150 68 P CA 1.000 64.168 63.100 0.113 0.000 0.837 68 P CB 0.114 31.877 31.700 0.104 0.000 0.786 69 N N -0.874 117.866 118.700 0.067 0.000 2.216 69 N HA -0.064 4.675 4.740 -0.000 0.000 0.183 69 N C 1.772 177.302 175.510 0.034 0.000 1.017 69 N CA 0.926 54.003 53.050 0.046 0.000 0.861 69 N CB -0.441 38.065 38.487 0.033 0.000 0.986 69 N HN 0.147 nan 8.380 nan 0.000 0.428 70 R N -0.280 120.240 120.500 0.034 0.000 2.153 70 R HA 0.140 4.480 4.340 -0.000 0.000 0.218 70 R C 1.557 177.910 176.300 0.088 0.000 1.072 70 R CA 0.648 56.770 56.100 0.037 0.000 0.990 70 R CB 0.062 30.366 30.300 0.006 0.000 0.889 70 R HN 0.133 nan 8.270 nan 0.000 0.452 71 M N 0.355 120.016 119.600 0.103 0.000 2.288 71 M HA -0.067 4.413 4.480 -0.000 0.000 0.266 71 M C 1.962 178.370 176.300 0.181 0.000 1.072 71 M CA 1.324 56.739 55.300 0.192 0.000 1.132 71 M CB -0.572 32.146 32.600 0.196 0.000 1.386 71 M HN -0.010 nan 8.290 nan 0.000 0.432 72 K N 0.439 120.828 120.400 -0.019 0.000 2.025 72 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 72 K C 1.970 178.447 176.600 -0.205 0.000 1.049 72 K CA 1.426 57.436 56.287 -0.463 0.000 0.933 72 K CB 0.016 32.253 32.500 -0.438 0.000 0.714 72 K HN 0.194 nan 8.250 nan 0.000 0.438 73 A N 0.832 123.626 122.820 -0.043 0.000 1.940 73 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 73 A C 1.981 179.619 177.584 0.089 0.000 1.176 73 A CA 1.439 53.484 52.037 0.014 0.000 0.631 73 A CB -0.808 18.207 19.000 0.024 0.000 0.814 73 A HN 0.550 nan 8.150 nan 0.000 0.446 74 F N 1.037 121.005 119.950 0.031 0.000 2.102 74 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 74 F C 2.492 178.403 175.800 0.185 0.000 1.105 74 F CA 1.317 59.392 58.000 0.123 0.000 1.239 74 F CB -0.574 38.483 39.000 0.096 0.000 0.991 74 F HN 0.241 nan 8.300 nan 0.000 0.474 75 A N 0.851 123.687 122.820 0.026 0.000 1.908 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 75 A C 2.327 179.873 177.584 -0.064 0.000 1.181 75 A CA 1.941 53.963 52.037 -0.024 0.000 0.627 75 A CB -1.266 17.784 19.000 0.084 0.000 0.818 75 A HN 0.529 nan 8.150 nan 0.000 0.445 76 L N -2.069 119.116 121.223 -0.062 0.000 2.056 76 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 76 L C 2.488 179.376 176.870 0.028 0.000 1.078 76 L CA 1.591 56.418 54.840 -0.022 0.000 0.749 76 L CB -0.549 41.484 42.059 -0.042 0.000 0.901 76 L HN 0.539 nan 8.230 nan 0.000 0.433 77 F N 0.192 120.053 119.950 -0.147 0.000 2.095 77 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 77 F C 2.505 178.167 175.800 -0.230 0.000 1.104 77 F CA 1.609 59.510 58.000 -0.164 0.000 1.232 77 F CB -0.130 38.773 39.000 -0.161 0.000 0.987 77 F HN -0.040 nan 8.300 nan 0.000 0.475 78 M N -0.194 119.127 119.600 -0.464 0.000 2.159 78 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 78 M C 2.248 178.320 176.300 -0.381 0.000 1.063 78 M CA 1.813 56.781 55.300 -0.554 0.000 1.110 78 M CB -1.801 30.485 32.600 -0.524 0.000 1.374 78 M HN 0.396 nan 8.290 nan 0.000 0.411 79 H N 0.677 119.596 119.070 -0.252 0.000 2.319 79 H HA -0.150 4.406 4.556 -0.000 0.000 0.297 79 H C 1.916 177.084 175.328 -0.267 0.000 1.097 79 H CA 2.344 58.325 56.048 -0.113 0.000 1.285 79 H CB 0.181 29.956 29.762 0.022 0.000 1.368 79 H HN 0.333 nan 8.280 nan 0.000 0.495 80 K N -0.066 120.203 120.400 -0.218 0.000 2.025 80 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 80 K C 2.212 178.554 176.600 -0.429 0.000 1.049 80 K CA 1.286 57.411 56.287 -0.270 0.000 0.933 80 K CB 0.085 32.486 32.500 -0.165 0.000 0.714 80 K HN 0.312 nan 8.250 nan 0.000 0.438 81 E N 1.054 120.905 120.200 -0.583 0.000 2.118 81 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 81 E C 1.871 178.153 176.600 -0.530 0.000 0.992 81 E CA 1.088 57.133 56.400 -0.592 0.000 0.804 81 E CB -0.092 29.141 29.700 -0.777 0.000 0.741 81 E HN 0.347 nan 8.360 nan 0.000 0.458 82 L N -0.322 120.486 121.223 -0.690 0.000 2.599 82 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 82 L C 1.051 177.362 176.870 -0.932 0.000 1.141 82 L CA 0.320 54.643 54.840 -0.861 0.000 0.877 82 L CB -0.233 41.095 42.059 -1.218 0.000 1.009 82 L HN 0.146 nan 8.230 nan 0.000 0.447 83 G N 0.288 108.671 108.800 -0.695 0.000 2.298 83 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.287 83 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.287 83 G C -0.121 174.607 174.900 -0.286 0.000 1.075 83 G CA -0.195 44.659 45.100 -0.411 0.000 0.960 83 G HN 0.095 nan 8.290 nan 0.000 0.502 93 D N 2.514 122.984 120.400 0.117 0.000 2.434 93 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 93 D C 0.789 177.021 176.300 -0.114 0.000 1.185 93 D CA 0.249 54.096 54.000 -0.256 0.000 0.886 93 D CB 0.657 41.365 40.800 -0.153 0.000 1.148 93 D HN 0.483 nan 8.370 nan 0.000 0.483 94 I N 2.302 122.795 120.570 -0.129 0.000 2.546 94 I HA -0.188 3.982 4.170 -0.000 0.000 0.255 94 I C 1.386 177.502 176.117 -0.003 0.000 1.163 94 I CA 0.506 61.801 61.300 -0.009 0.000 1.457 94 I CB 0.129 38.172 38.000 0.072 0.000 1.092 94 I HN 0.405 nan 8.210 nan 0.000 0.434 95 C N 1.580 120.855 119.300 -0.042 0.000 2.339 95 C HA 0.451 4.911 4.460 -0.000 0.000 0.361 95 C C 2.259 177.242 174.990 -0.011 0.000 1.378 95 C CA -0.544 58.466 59.018 -0.013 0.000 1.763 95 C CB -1.526 26.220 27.740 0.010 0.000 2.632 95 C HN 0.463 nan 8.230 nan 0.000 0.576 96 A N 1.047 123.867 122.820 -0.001 0.000 2.015 96 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 96 A C 2.286 179.878 177.584 0.013 0.000 1.163 96 A CA 1.824 53.868 52.037 0.011 0.000 0.646 96 A CB -0.510 18.505 19.000 0.025 0.000 0.806 96 A HN 0.641 nan 8.150 nan 0.000 0.448 97 G N -1.789 107.020 108.800 0.014 0.000 2.679 97 G HA2 0.241 4.201 3.960 -0.000 0.000 0.212 97 G HA3 0.241 4.201 3.960 -0.000 0.000 0.212 97 G C 0.604 175.492 174.900 -0.020 0.000 1.137 97 G CA 1.209 46.311 45.100 0.004 0.000 0.787 97 G HN 0.509 nan 8.290 nan 0.000 0.534 98 T N -0.291 114.250 114.554 -0.022 0.000 2.893 98 T HA 0.390 4.739 4.350 -0.000 0.000 0.293 98 T C -0.072 174.611 174.700 -0.028 0.000 1.027 98 T CA -0.255 61.820 62.100 -0.041 0.000 0.988 98 T CB 1.806 70.636 68.868 -0.062 0.000 1.043 98 T HN 0.064 nan 8.240 nan 0.000 0.461 99 D N 2.896 123.271 120.400 -0.042 0.000 2.349 99 D HA 0.090 4.730 4.640 -0.000 0.000 0.214 99 D C 1.507 177.753 176.300 -0.090 0.000 1.063 99 D CA -0.042 53.935 54.000 -0.039 0.000 0.847 99 D CB 0.120 40.904 40.800 -0.026 0.000 0.933 99 D HN 0.454 nan 8.370 nan 0.000 0.513 100 R N -0.795 119.611 120.500 -0.157 0.000 2.090 100 R HA 0.038 4.378 4.340 -0.000 0.000 0.228 100 R C -0.057 175.875 176.300 -0.614 0.000 1.110 100 R CA 0.910 56.776 56.100 -0.390 0.000 0.973 100 R CB -0.002 30.045 30.300 -0.423 0.000 0.869 100 R HN 0.218 nan 8.270 nan 0.000 0.440 101 Y N -1.988 118.327 120.300 0.025 0.000 2.571 101 Y HA 0.306 4.856 4.550 -0.000 0.000 0.341 101 Y C -0.588 175.305 175.900 -0.012 0.000 1.076 101 Y CA -1.332 56.779 58.100 0.018 0.000 1.029 101 Y CB 1.452 39.928 38.460 0.026 0.000 1.308 101 Y HN -0.156 nan 8.280 nan 0.000 0.461 102 C N 3.387 122.777 119.300 0.151 0.000 2.456 102 C HA 0.773 5.232 4.460 -0.000 0.000 0.325 102 C C -0.327 174.593 174.990 -0.115 0.000 1.217 102 C CA -0.799 58.211 59.018 -0.013 0.000 1.687 102 C CB 0.870 28.665 27.740 0.092 0.000 2.270 102 C HN 0.854 nan 8.230 nan 0.000 0.499 103 M N 3.581 122.943 119.600 -0.397 0.000 2.213 103 M HA 0.533 5.012 4.480 -0.000 0.000 0.286 103 M C -2.015 173.983 176.300 -0.504 0.000 1.008 103 M CA -0.193 54.949 55.300 -0.264 0.000 0.937 103 M CB 1.226 33.793 32.600 -0.056 0.000 1.600 103 M HN 0.797 nan 8.290 nan 0.000 0.450 104 Y N 2.555 122.961 120.300 0.177 0.000 2.462 104 Y HA 0.577 5.127 4.550 -0.000 0.000 0.346 104 Y C -0.604 175.418 175.900 0.203 0.000 0.976 104 Y CA -0.839 57.363 58.100 0.170 0.000 1.044 104 Y CB 1.863 40.416 38.460 0.156 0.000 1.230 104 Y HN 0.488 nan 8.280 nan 0.000 0.455 105 K N 1.624 122.211 120.400 0.312 0.000 2.426 105 K HA 0.582 4.902 4.320 -0.000 0.000 0.254 105 K C -1.320 175.424 176.600 0.241 0.000 0.936 105 K CA -0.599 55.846 56.287 0.264 0.000 0.801 105 K CB 1.280 33.898 32.500 0.197 0.000 1.139 105 K HN 0.820 nan 8.250 nan 0.000 0.424 106 T N 1.122 115.841 114.554 0.274 0.000 3.009 106 T HA 0.516 4.866 4.350 -0.000 0.000 0.346 106 T C 0.634 175.548 174.700 0.356 0.000 1.092 106 T CA -0.014 62.287 62.100 0.336 0.000 1.080 106 T CB 1.105 70.213 68.868 0.400 0.000 1.037 106 T HN 0.876 nan 8.240 nan 0.000 0.487 107 G N 5.117 114.014 108.800 0.161 0.000 2.591 107 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.298 107 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.298 107 G C -1.750 173.266 174.900 0.193 0.000 1.195 107 G CA 0.097 45.265 45.100 0.114 0.000 0.989 107 G HN 0.708 nan 8.290 nan 0.000 0.551 108 P HA 0.348 nan 4.420 nan 0.000 0.257 108 P C 0.078 177.598 177.300 0.367 0.000 1.325 108 P CA 0.317 63.581 63.100 0.273 0.000 0.850 108 P CB 0.188 32.064 31.700 0.293 0.000 1.324 109 V N 1.569 121.705 119.914 0.369 0.000 2.394 109 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 109 V C 0.063 176.373 176.094 0.359 0.000 1.031 109 V CA -0.774 61.766 62.300 0.400 0.000 0.881 109 V CB 1.710 33.742 31.823 0.347 0.000 0.982 109 V HN -0.083 nan 8.190 nan 0.000 0.451 110 L N 4.990 126.428 121.223 0.358 0.000 2.325 110 L HA 0.854 5.194 4.340 -0.000 0.000 0.281 110 L C 0.182 177.253 176.870 0.334 0.000 1.004 110 L CA -0.193 54.842 54.840 0.324 0.000 0.823 110 L CB 1.344 43.562 42.059 0.264 0.000 1.236 110 L HN 0.746 nan 8.230 nan 0.000 0.415 111 A N 6.838 129.885 122.820 0.377 0.000 2.271 111 A HA 0.820 5.140 4.320 -0.000 0.000 0.317 111 A C -0.780 176.972 177.584 0.281 0.000 1.245 111 A CA -0.378 51.893 52.037 0.389 0.000 0.857 111 A CB 0.232 19.595 19.000 0.606 0.000 1.175 111 A HN 0.668 nan 8.150 nan 0.000 0.512 112 I N 2.140 122.811 120.570 0.168 0.000 2.533 112 I HA 0.330 4.499 4.170 -0.000 0.000 0.290 112 I C 0.484 176.655 176.117 0.089 0.000 1.056 112 I CA -0.576 60.791 61.300 0.112 0.000 1.057 112 I CB 2.473 40.500 38.000 0.045 0.000 1.240 112 I HN 0.685 nan 8.210 nan 0.000 0.423 113 S N 2.760 118.529 115.700 0.114 0.000 2.601 113 S HA 0.355 4.824 4.470 -0.000 0.000 0.271 113 S C 0.132 174.837 174.600 0.174 0.000 1.305 113 S CA -0.180 58.059 58.200 0.065 0.000 1.022 113 S CB 0.788 64.053 63.200 0.108 0.000 0.940 113 S HN 0.867 nan 8.310 nan 0.000 0.525 114 H N -0.179 118.998 119.070 0.178 0.000 3.052 114 H HA 0.537 5.092 4.556 -0.000 0.000 0.257 114 H C 1.021 176.503 175.328 0.257 0.000 1.193 114 H CA -0.385 55.813 56.048 0.250 0.000 1.072 114 H CB -0.477 29.319 29.762 0.057 0.000 1.685 114 H HN 1.147 nan 8.280 nan 0.000 0.630 115 G N 1.208 110.102 108.800 0.157 0.000 2.575 115 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.267 115 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.267 115 G C -0.308 174.697 174.900 0.176 0.000 1.264 115 G CA 0.217 45.383 45.100 0.111 0.000 0.935 115 G HN 0.435 nan 8.290 nan 0.000 0.568 116 M N 0.771 120.454 119.600 0.140 0.000 2.395 116 M HA 0.601 5.081 4.480 -0.000 0.000 0.307 116 M C 0.372 176.742 176.300 0.116 0.000 1.091 116 M CA 0.446 55.825 55.300 0.131 0.000 0.919 116 M CB 1.976 34.611 32.600 0.057 0.000 1.662 116 M HN 2.588 nan 8.290 nan 0.000 0.440 117 G N 1.525 110.380 108.800 0.091 0.000 2.663 117 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.686 117 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.686 117 G C 0.044 174.950 174.900 0.009 0.000 1.246 117 G CA -0.820 44.310 45.100 0.049 0.000 0.795 117 G HN 0.792 nan 8.290 nan 0.000 0.627 118 I N 1.165 121.711 120.570 -0.039 0.000 2.163 118 I HA -0.113 4.057 4.170 -0.000 0.000 0.243 118 I C 0.210 176.364 176.117 0.061 0.000 1.085 118 I CA 2.122 63.393 61.300 -0.047 0.000 1.347 118 I CB -0.638 37.305 38.000 -0.094 0.000 1.044 118 I HN 0.468 nan 8.210 nan 0.000 0.408 119 P HA -0.142 nan 4.420 nan 0.000 0.217 119 P C 1.876 179.241 177.300 0.109 0.000 1.150 119 P CA 1.386 64.571 63.100 0.142 0.000 0.832 119 P CB 0.046 31.839 31.700 0.154 0.000 0.787 120 S N -1.070 114.697 115.700 0.111 0.000 2.355 120 S HA -0.124 4.345 4.470 -0.000 0.000 0.222 120 S C 1.860 176.570 174.600 0.183 0.000 1.031 120 S CA 0.847 59.142 58.200 0.157 0.000 0.993 120 S CB -0.929 62.372 63.200 0.168 0.000 0.859 120 S HN -0.015 nan 8.310 nan 0.000 0.453 121 I N 1.346 121.952 120.570 0.060 0.000 2.353 121 I HA -0.142 4.027 4.170 -0.000 0.000 0.248 121 I C 2.447 178.533 176.117 -0.053 0.000 1.119 121 I CA 1.516 62.776 61.300 -0.067 0.000 1.417 121 I CB -0.395 37.379 38.000 -0.378 0.000 1.078 121 I HN 0.538 nan 8.210 nan 0.000 0.421 122 S N 1.218 116.908 115.700 -0.018 0.000 2.370 122 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 122 S C 1.979 176.649 174.600 0.115 0.000 1.033 122 S CA 1.494 59.703 58.200 0.015 0.000 1.011 122 S CB -0.971 62.286 63.200 0.094 0.000 0.852 122 S HN 0.528 nan 8.310 nan 0.000 0.457 123 I N 1.116 121.749 120.570 0.104 0.000 2.127 123 I HA -0.185 3.985 4.170 -0.000 0.000 0.241 123 I C 2.973 179.100 176.117 0.016 0.000 1.075 123 I CA 1.863 63.203 61.300 0.067 0.000 1.334 123 I CB -0.430 37.530 38.000 -0.067 0.000 1.040 123 I HN 0.362 nan 8.210 nan 0.000 0.405 124 M N 0.905 120.432 119.600 -0.122 0.000 2.080 124 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 124 M C 2.368 178.548 176.300 -0.200 0.000 1.068 124 M CA 2.094 57.147 55.300 -0.412 0.000 1.109 124 M CB -0.569 31.640 32.600 -0.651 0.000 1.342 124 M HN 0.220 nan 8.290 nan 0.000 0.405 125 L N -1.201 119.941 121.223 -0.135 0.000 2.046 125 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 125 L C 2.662 179.447 176.870 -0.142 0.000 1.077 125 L CA 1.045 55.795 54.840 -0.150 0.000 0.747 125 L CB -1.168 40.775 42.059 -0.193 0.000 0.896 125 L HN 0.389 nan 8.230 nan 0.000 0.432 126 H N 0.358 119.386 119.070 -0.070 0.000 2.319 126 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 126 H C 2.155 177.466 175.328 -0.028 0.000 1.092 126 H CA 1.767 57.792 56.048 -0.039 0.000 1.302 126 H CB 0.139 29.901 29.762 0.000 0.000 1.373 126 H HN 0.474 nan 8.280 nan 0.000 0.497 127 E N 0.060 120.326 120.200 0.110 0.000 2.112 127 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 127 E C 2.280 178.870 176.600 -0.018 0.000 0.979 127 E CA 0.292 56.733 56.400 0.069 0.000 0.814 127 E CB 0.009 29.764 29.700 0.092 0.000 0.762 127 E HN 0.134 nan 8.360 nan 0.000 0.460 128 L N 1.150 122.323 121.223 -0.083 0.000 2.056 128 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 128 L C 1.998 178.802 176.870 -0.110 0.000 1.078 128 L CA 1.445 56.207 54.840 -0.131 0.000 0.749 128 L CB -0.137 41.835 42.059 -0.144 0.000 0.901 128 L HN 0.069 nan 8.230 nan 0.000 0.433 129 I N -0.652 119.857 120.570 -0.100 0.000 2.252 129 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 129 I C 2.407 178.483 176.117 -0.068 0.000 1.102 129 I CA 1.231 62.468 61.300 -0.105 0.000 1.385 129 I CB -0.351 37.555 38.000 -0.156 0.000 1.064 129 I HN 0.261 nan 8.210 nan 0.000 0.414 130 K N 0.677 121.047 120.400 -0.050 0.000 2.026 130 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 130 K C 2.185 178.742 176.600 -0.072 0.000 1.048 130 K CA 1.297 57.536 56.287 -0.081 0.000 0.929 130 K CB -0.326 32.180 32.500 0.010 0.000 0.713 130 K HN 0.273 nan 8.250 nan 0.000 0.439 131 L N 1.395 122.634 121.223 0.027 0.000 2.013 131 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 131 L C 2.074 178.955 176.870 0.018 0.000 1.073 131 L CA 1.431 56.297 54.840 0.042 0.000 0.753 131 L CB -0.166 41.793 42.059 -0.166 0.000 0.890 131 L HN 0.163 nan 8.230 nan 0.000 0.432 132 L N -0.984 120.220 121.223 -0.032 0.000 2.156 132 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 132 L C 2.693 179.613 176.870 0.083 0.000 1.095 132 L CA 1.159 56.006 54.840 0.012 0.000 0.770 132 L CB -0.932 41.117 42.059 -0.018 0.000 0.914 132 L HN 0.500 nan 8.230 nan 0.000 0.439 133 H N -0.470 118.577 119.070 -0.038 0.000 2.363 133 H HA -0.158 4.398 4.556 -0.000 0.000 0.301 133 H C 2.143 177.475 175.328 0.007 0.000 1.074 133 H CA 1.511 57.539 56.048 -0.033 0.000 1.354 133 H CB 0.127 29.812 29.762 -0.128 0.000 1.397 133 H HN 0.384 nan 8.280 nan 0.000 0.516 134 H N 0.381 119.415 119.070 -0.059 0.000 2.387 134 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 134 H C 2.213 177.530 175.328 -0.018 0.000 1.090 134 H CA 1.205 57.208 56.048 -0.074 0.000 1.332 134 H CB -0.394 29.393 29.762 0.043 0.000 1.386 134 H HN 0.499 nan 8.280 nan 0.000 0.516 135 A N 0.626 123.551 122.820 0.174 0.000 2.209 135 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 135 A C 1.066 178.730 177.584 0.134 0.000 1.158 135 A CA 0.314 52.457 52.037 0.177 0.000 0.742 135 A CB -0.271 18.877 19.000 0.246 0.000 0.790 135 A HN 0.446 nan 8.150 nan 0.000 0.472 136 R N -2.120 118.440 120.500 0.100 0.000 3.525 136 R HA -0.168 4.172 4.340 -0.000 0.000 0.276 136 R C -0.457 176.013 176.300 0.282 0.000 1.116 136 R CA 0.381 56.586 56.100 0.175 0.000 0.745 136 R CB -3.104 27.277 30.300 0.135 0.000 1.185 136 R HN 0.542 nan 8.270 nan 0.000 0.454 137 C N 0.248 119.656 119.300 0.179 0.000 2.676 137 C HA 0.395 4.855 4.460 -0.000 0.000 0.416 137 C C 1.737 176.710 174.990 -0.028 0.000 1.299 137 C CA -0.289 58.775 59.018 0.077 0.000 2.048 137 C CB -0.222 27.551 27.740 0.056 0.000 2.713 137 C HN 0.706 nan 8.230 nan 0.000 0.624 138 C N 0.774 119.936 119.300 -0.229 0.000 3.171 138 C HA 0.684 5.144 4.460 -0.000 0.000 0.308 138 C C -0.684 174.135 174.990 -0.285 0.000 1.334 138 C CA -0.761 57.984 59.018 -0.454 0.000 1.473 138 C CB 1.261 28.337 27.740 -1.106 0.000 1.866 138 C HN 0.903 nan 8.230 nan 0.000 0.465 139 D N 0.466 120.716 120.400 -0.249 0.000 2.686 139 D HA -0.122 4.517 4.640 -0.000 0.000 0.235 139 D C -0.175 176.014 176.300 -0.184 0.000 1.160 139 D CA 0.883 54.776 54.000 -0.178 0.000 0.645 139 D CB -1.075 39.621 40.800 -0.172 0.000 1.039 139 D HN 0.685 nan 8.370 nan 0.000 0.423 140 V N 0.454 120.280 119.914 -0.146 0.000 2.439 140 V HA 0.354 4.473 4.120 -0.000 0.000 0.282 140 V C 0.960 177.008 176.094 -0.076 0.000 1.039 140 V CA -0.206 62.012 62.300 -0.137 0.000 0.913 140 V CB 2.072 33.843 31.823 -0.087 0.000 0.983 140 V HN 0.075 nan 8.190 nan 0.000 0.460 141 T N 6.194 120.721 114.554 -0.046 0.000 2.771 141 T HA 0.607 4.956 4.350 -0.000 0.000 0.281 141 T C -0.414 174.369 174.700 0.138 0.000 0.982 141 T CA -0.089 62.067 62.100 0.094 0.000 0.978 141 T CB 1.196 70.239 68.868 0.291 0.000 0.930 141 T HN 0.568 nan 8.240 nan 0.000 0.447 142 I N 4.382 125.020 120.570 0.113 0.000 2.406 142 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 142 I C -1.399 174.881 176.117 0.271 0.000 0.999 142 I CA -1.150 60.254 61.300 0.173 0.000 1.124 142 I CB 0.726 38.788 38.000 0.105 0.000 1.289 142 I HN 0.610 nan 8.210 nan 0.000 0.441 143 I N 7.235 127.942 120.570 0.227 0.000 2.466 143 I HA 0.444 4.613 4.170 -0.000 0.000 0.289 143 I C -0.237 175.848 176.117 -0.053 0.000 1.026 143 I CA -0.728 60.643 61.300 0.117 0.000 1.078 143 I CB 1.808 39.820 38.000 0.020 0.000 1.249 143 I HN 0.517 nan 8.210 nan 0.000 0.429 144 R N 7.151 127.461 120.500 -0.316 0.000 2.267 144 R HA 0.555 4.895 4.340 -0.000 0.000 0.319 144 R C -0.831 175.312 176.300 -0.262 0.000 1.067 144 R CA -0.395 55.403 56.100 -0.502 0.000 0.936 144 R CB 0.672 30.344 30.300 -1.047 0.000 1.006 144 R HN 0.699 nan 8.270 nan 0.000 0.452 145 I N 1.268 121.716 120.570 -0.202 0.000 2.474 145 I HA 0.846 5.016 4.170 -0.000 0.000 0.294 145 I C -0.001 176.043 176.117 -0.123 0.000 1.005 145 I CA -0.536 60.670 61.300 -0.157 0.000 1.113 145 I CB 2.287 40.174 38.000 -0.188 0.000 1.289 145 I HN 0.695 nan 8.210 nan 0.000 0.436 146 G N 3.259 112.006 108.800 -0.088 0.000 2.428 146 G HA2 0.570 4.530 3.960 -0.000 0.000 0.305 146 G HA3 0.570 4.530 3.960 -0.000 0.000 0.305 146 G C -1.024 173.851 174.900 -0.041 0.000 1.260 146 G CA -0.075 44.989 45.100 -0.061 0.000 0.853 146 G HN 0.846 nan 8.290 nan 0.000 0.480 147 T N -2.145 112.397 114.554 -0.020 0.000 2.949 147 T HA 0.874 5.223 4.350 -0.000 0.000 0.287 147 T C 0.109 174.814 174.700 0.009 0.000 1.034 147 T CA 0.383 62.482 62.100 -0.002 0.000 1.018 147 T CB 1.624 70.504 68.868 0.021 0.000 1.135 147 T HN 2.143 nan 8.240 nan 0.000 0.532 148 S N -0.827 114.878 115.700 0.010 0.000 2.636 148 S HA 0.739 5.209 4.470 -0.000 0.000 0.266 148 S C -0.423 174.174 174.600 -0.005 0.000 1.147 148 S CA -0.803 57.400 58.200 0.004 0.000 0.815 148 S CB 0.924 64.109 63.200 -0.025 0.000 1.119 148 S HN 1.390 nan 8.310 nan 0.000 0.470 149 G N -0.455 108.327 108.800 -0.031 0.000 2.372 149 G HA2 0.633 4.593 3.960 -0.000 0.000 0.323 149 G HA3 0.633 4.593 3.960 -0.000 0.000 0.323 149 G C 0.154 175.025 174.900 -0.048 0.000 1.152 149 G CA -0.371 44.702 45.100 -0.046 0.000 0.906 149 G HN 1.016 nan 8.290 nan 0.000 0.460 150 G N 0.090 108.864 108.800 -0.043 0.000 2.476 150 G HA2 0.548 4.508 3.960 -0.000 0.000 0.286 150 G HA3 0.548 4.508 3.960 -0.000 0.000 0.286 150 G C -0.363 174.524 174.900 -0.022 0.000 1.177 150 G CA -0.689 44.389 45.100 -0.037 0.000 0.870 150 G HN 0.679 nan 8.290 nan 0.000 0.528 151 I N 1.040 121.618 120.570 0.012 0.000 2.420 151 I HA 0.400 4.569 4.170 -0.000 0.000 0.282 151 I C 0.961 177.148 176.117 0.116 0.000 1.019 151 I CA -0.338 60.991 61.300 0.048 0.000 1.130 151 I CB 1.589 39.635 38.000 0.076 0.000 1.262 151 I HN 0.856 nan 8.210 nan 0.000 0.454 152 G N 6.046 114.814 108.800 -0.055 0.000 2.225 152 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.267 152 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.267 152 G C -0.108 174.785 174.900 -0.011 0.000 1.024 152 G CA 0.731 45.726 45.100 -0.175 0.000 0.784 152 G HN 0.796 nan 8.290 nan 0.000 0.507 153 I N -3.739 116.833 120.570 0.003 0.000 2.865 153 I HA 0.876 5.046 4.170 -0.000 0.000 0.302 153 I C 0.276 176.368 176.117 -0.041 0.000 1.140 153 I CA -1.249 60.048 61.300 -0.005 0.000 1.021 153 I CB 1.977 39.978 38.000 0.001 0.000 1.233 153 I HN 0.466 nan 8.210 nan 0.000 0.427 154 A N 4.650 127.438 122.820 -0.052 0.000 2.462 154 A HA 0.533 4.853 4.320 -0.000 0.000 0.243 154 A C -2.411 175.113 177.584 -0.099 0.000 1.076 154 A CA -1.044 50.957 52.037 -0.060 0.000 0.773 154 A CB -0.822 18.145 19.000 -0.056 0.000 1.010 154 A HN 0.619 nan 8.150 nan 0.000 0.493 155 P HA 0.251 nan 4.420 nan 0.000 0.265 155 P C 1.030 178.086 177.300 -0.407 0.000 1.193 155 P CA 1.828 64.868 63.100 -0.100 0.000 0.765 155 P CB 0.630 32.389 31.700 0.098 0.000 0.823 156 G N 1.384 109.698 108.800 -0.811 0.000 2.194 156 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.236 156 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.236 156 G C 0.296 174.791 174.900 -0.675 0.000 0.987 156 G CA -0.051 44.210 45.100 -1.398 0.000 0.635 156 G HN 0.592 nan 8.290 nan 0.000 0.520 157 T N 1.367 115.672 114.554 -0.415 0.000 2.888 157 T HA 0.441 4.791 4.350 -0.000 0.000 0.301 157 T C 0.584 175.109 174.700 -0.291 0.000 1.001 157 T CA 0.081 62.002 62.100 -0.298 0.000 1.147 157 T CB 2.164 70.923 68.868 -0.181 0.000 0.931 157 T HN 0.421 nan 8.240 nan 0.000 0.541 158 V N 4.793 124.516 119.914 -0.317 0.000 2.432 158 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 158 V C 0.192 176.215 176.094 -0.119 0.000 1.043 158 V CA -0.549 61.601 62.300 -0.250 0.000 0.925 158 V CB 1.399 32.999 31.823 -0.371 0.000 0.985 158 V HN 0.659 nan 8.190 nan 0.000 0.466 159 V N 6.886 126.748 119.914 -0.087 0.000 2.398 159 V HA 0.460 4.579 4.120 -0.000 0.000 0.286 159 V C -0.038 176.038 176.094 -0.030 0.000 1.026 159 V CA -0.454 61.810 62.300 -0.059 0.000 0.868 159 V CB 1.686 33.467 31.823 -0.071 0.000 0.982 159 V HN 0.658 nan 8.190 nan 0.000 0.443 160 I N 3.933 124.495 120.570 -0.012 0.000 2.304 160 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 160 I C 0.617 176.719 176.117 -0.025 0.000 1.018 160 I CA 0.013 61.313 61.300 -0.000 0.000 1.260 160 I CB 1.370 39.397 38.000 0.045 0.000 1.390 160 I HN 0.550 nan 8.210 nan 0.000 0.475 161 T N 5.110 119.656 114.554 -0.015 0.000 2.834 161 T HA 0.033 4.382 4.350 -0.000 0.000 0.298 161 T C 0.835 175.537 174.700 0.004 0.000 0.966 161 T CA -0.465 61.633 62.100 -0.003 0.000 1.141 161 T CB 0.758 69.627 68.868 0.003 0.000 0.905 161 T HN 0.642 nan 8.240 nan 0.000 0.535 162 D N 3.017 123.430 120.400 0.022 0.000 2.290 162 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 162 D C 0.395 176.693 176.300 -0.003 0.000 0.967 162 D CA 0.575 54.586 54.000 0.018 0.000 0.893 162 D CB 0.098 40.920 40.800 0.037 0.000 1.037 162 D HN 0.500 nan 8.370 nan 0.000 0.477 163 I N 0.663 121.218 120.570 -0.025 0.000 2.478 163 I HA 0.500 4.669 4.170 -0.000 0.000 0.287 163 I C -0.779 175.272 176.117 -0.111 0.000 1.042 163 I CA -1.264 59.950 61.300 -0.143 0.000 1.067 163 I CB 2.200 39.965 38.000 -0.391 0.000 1.233 163 I HN 0.036 nan 8.210 nan 0.000 0.431 164 A N 6.696 129.483 122.820 -0.055 0.000 2.320 164 A HA 0.744 5.064 4.320 -0.000 0.000 0.287 164 A C -0.219 177.361 177.584 -0.007 0.000 1.181 164 A CA -0.398 51.630 52.037 -0.015 0.000 0.831 164 A CB 0.691 19.694 19.000 0.006 0.000 1.102 164 A HN 0.618 nan 8.150 nan 0.000 0.513 165 V N 0.551 120.481 119.914 0.028 0.000 3.046 165 V HA 0.801 4.921 4.120 -0.000 0.000 0.316 165 V C -0.358 175.810 176.094 0.123 0.000 1.104 165 V CA -0.788 61.556 62.300 0.074 0.000 1.006 165 V CB 1.816 33.696 31.823 0.094 0.000 1.058 165 V HN 0.916 nan 8.190 nan 0.000 0.440 166 D N 0.740 121.239 120.400 0.164 0.000 2.511 166 D HA 0.309 4.949 4.640 -0.000 0.000 0.276 166 D C 1.052 177.454 176.300 0.170 0.000 1.220 166 D CA -0.086 54.026 54.000 0.188 0.000 1.077 166 D CB 0.837 41.785 40.800 0.247 0.000 1.126 166 D HN 0.423 nan 8.370 nan 0.000 0.583 167 S N -1.497 114.264 115.700 0.101 0.000 2.500 167 S HA -0.035 4.435 4.470 -0.000 0.000 0.239 167 S C 0.931 175.255 174.600 -0.461 0.000 0.989 167 S CA 0.485 58.637 58.200 -0.079 0.000 0.951 167 S CB -0.567 62.515 63.200 -0.196 0.000 0.759 167 S HN 0.404 nan 8.310 nan 0.000 0.523 168 F N -0.109 119.714 119.950 -0.211 0.000 2.664 168 F HA 0.319 4.846 4.527 -0.000 0.000 0.303 168 F C -0.117 175.409 175.800 -0.456 0.000 1.092 168 F CA -0.616 57.126 58.000 -0.429 0.000 1.305 168 F CB -0.221 38.669 39.000 -0.184 0.000 1.054 168 F HN -0.032 nan 8.300 nan 0.000 0.565 169 F N -0.656 119.385 119.950 0.153 0.000 3.018 169 F HA -0.273 4.253 4.527 -0.000 0.000 0.287 169 F C 0.255 176.099 175.800 0.073 0.000 0.813 169 F CA -0.495 57.550 58.000 0.075 0.000 1.209 169 F CB -2.556 36.464 39.000 0.033 0.000 1.321 169 F HN -0.046 nan 8.300 nan 0.000 0.477 170 K N 2.052 122.574 120.400 0.204 0.000 2.159 170 K HA 0.412 4.732 4.320 -0.000 0.000 0.266 170 K C -2.210 174.439 176.600 0.082 0.000 0.975 170 K CA -1.793 54.567 56.287 0.121 0.000 0.865 170 K CB 1.250 33.806 32.500 0.092 0.000 1.087 170 K HN -0.243 nan 8.250 nan 0.000 0.446 171 P HA 0.030 nan 4.420 nan 0.000 0.237 171 P C -1.324 175.998 177.300 0.038 0.000 1.788 171 P CA -0.030 63.074 63.100 0.007 0.000 1.061 171 P CB -0.211 31.462 31.700 -0.045 0.000 1.967 172 R N 1.192 121.739 120.500 0.078 0.000 2.707 172 R HA 0.624 4.963 4.340 -0.000 0.000 0.272 172 R C -1.984 174.427 176.300 0.185 0.000 1.011 172 R CA -1.033 55.126 56.100 0.097 0.000 0.893 172 R CB 1.099 31.429 30.300 0.051 0.000 1.233 172 R HN 0.000 nan 8.270 nan 0.000 0.464 173 F N 1.887 121.856 119.950 0.032 0.000 2.445 173 F HA 0.440 4.966 4.527 -0.000 0.000 0.348 173 F C -0.940 174.895 175.800 0.059 0.000 1.125 173 F CA -0.724 57.308 58.000 0.052 0.000 0.983 173 F CB 1.695 40.711 39.000 0.027 0.000 1.198 173 F HN 0.614 nan 8.300 nan 0.000 0.436 174 E N 5.620 125.478 120.200 -0.571 0.000 2.204 174 E HA 0.444 4.794 4.350 -0.000 0.000 0.276 174 E C -1.037 175.136 176.600 -0.712 0.000 0.974 174 E CA -0.843 55.266 56.400 -0.486 0.000 0.815 174 E CB 1.877 31.448 29.700 -0.216 0.000 1.119 174 E HN 0.702 nan 8.360 nan 0.000 0.393 175 Q N -0.333 119.200 119.800 -0.445 0.000 2.482 175 Q HA 0.507 4.847 4.340 -0.000 0.000 0.286 175 Q C -1.505 174.416 176.000 -0.132 0.000 1.007 175 Q CA -0.957 54.681 55.803 -0.275 0.000 0.801 175 Q CB 1.413 30.029 28.738 -0.203 0.000 1.455 175 Q HN 0.282 nan 8.270 nan 0.000 0.398 176 V N 2.658 122.526 119.914 -0.076 0.000 2.364 176 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 176 V C -0.339 175.744 176.094 -0.018 0.000 1.036 176 V CA -0.346 61.925 62.300 -0.048 0.000 0.880 176 V CB 0.752 32.548 31.823 -0.046 0.000 0.991 176 V HN 0.612 nan 8.190 nan 0.000 0.460 177 I N 6.296 126.859 120.570 -0.012 0.000 2.382 177 I HA 0.422 4.592 4.170 -0.000 0.000 0.285 177 I C 0.506 176.622 176.117 -0.003 0.000 1.007 177 I CA -0.338 60.965 61.300 0.004 0.000 1.142 177 I CB 1.127 39.138 38.000 0.018 0.000 1.289 177 I HN 0.583 nan 8.210 nan 0.000 0.453 178 L N 3.889 125.110 121.223 -0.004 0.000 5.712 178 L HA -0.337 4.003 4.340 -0.000 0.000 0.053 178 L C 0.665 177.528 176.870 -0.012 0.000 2.787 178 L CA 1.591 56.426 54.840 -0.008 0.000 1.527 178 L CB -0.977 41.078 42.059 -0.006 0.000 2.908 178 L HN 0.807 nan 8.230 nan 0.000 0.994 179 D N -0.583 119.809 120.400 -0.012 0.000 2.424 179 D HA 0.181 4.821 4.640 -0.000 0.000 0.220 179 D C -0.011 176.277 176.300 -0.020 0.000 1.150 179 D CA -0.079 53.911 54.000 -0.016 0.000 0.831 179 D CB -0.216 40.575 40.800 -0.014 0.000 0.981 179 D HN 0.289 nan 8.370 nan 0.000 0.500 180 N N 0.575 119.263 118.700 -0.019 0.000 2.370 180 N HA 0.385 5.125 4.740 -0.000 0.000 0.303 180 N C -0.444 175.045 175.510 -0.034 0.000 1.103 180 N CA -0.547 52.489 53.050 -0.023 0.000 0.848 180 N CB 2.145 40.622 38.487 -0.016 0.000 1.235 180 N HN 0.056 nan 8.380 nan 0.000 0.496 181 I N 1.662 122.206 120.570 -0.043 0.000 2.312 181 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 181 I C -0.298 175.784 176.117 -0.058 0.000 1.031 181 I CA -0.594 60.669 61.300 -0.062 0.000 1.293 181 I CB 0.810 38.769 38.000 -0.069 0.000 1.403 181 I HN -0.023 nan 8.210 nan 0.000 0.484 182 V N 5.344 125.218 119.914 -0.068 0.000 2.417 182 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 182 V C 0.074 176.119 176.094 -0.081 0.000 1.024 182 V CA -0.474 61.794 62.300 -0.052 0.000 0.861 182 V CB 1.765 33.575 31.823 -0.022 0.000 0.985 182 V HN 0.689 nan 8.190 nan 0.000 0.436 183 T N 5.696 120.219 114.554 -0.052 0.000 2.779 183 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 183 T C -0.210 174.494 174.700 0.007 0.000 0.987 183 T CA -0.628 61.444 62.100 -0.046 0.000 0.966 183 T CB 1.141 69.983 68.868 -0.044 0.000 0.933 183 T HN 0.568 nan 8.240 nan 0.000 0.442 184 R N 1.293 121.826 120.500 0.056 0.000 2.778 184 R HA 0.639 4.979 4.340 -0.000 0.000 0.277 184 R C 0.192 176.550 176.300 0.097 0.000 0.977 184 R CA -0.833 55.325 56.100 0.096 0.000 0.950 184 R CB 1.549 31.951 30.300 0.169 0.000 1.165 184 R HN 0.778 nan 8.270 nan 0.000 0.474 185 S N -0.407 115.326 115.700 0.054 0.000 2.592 185 S HA 0.096 4.566 4.470 -0.000 0.000 0.271 185 S C 0.731 175.349 174.600 0.029 0.000 1.326 185 S CA -0.468 57.752 58.200 0.033 0.000 1.024 185 S CB 1.249 64.454 63.200 0.008 0.000 0.921 185 S HN 0.754 nan 8.310 nan 0.000 0.527 186 T N -3.496 111.068 114.554 0.016 0.000 3.331 186 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 186 T C 0.115 174.798 174.700 -0.029 0.000 1.010 186 T CA 0.011 62.109 62.100 -0.002 0.000 0.928 186 T CB -0.579 68.305 68.868 0.027 0.000 1.154 186 T HN 0.982 nan 8.240 nan 0.000 0.516 187 E N 1.340 121.519 120.200 -0.035 0.000 2.289 187 E HA 0.635 4.985 4.350 -0.000 0.000 0.278 187 E C -0.233 176.341 176.600 -0.044 0.000 1.032 187 E CA -0.568 55.809 56.400 -0.040 0.000 0.854 187 E CB 0.356 30.036 29.700 -0.034 0.000 1.046 187 E HN 0.620 nan 8.360 nan 0.000 0.409 188 L N 1.726 122.929 121.223 -0.032 0.000 2.399 188 L HA 0.309 4.649 4.340 -0.000 0.000 0.265 188 L C 0.560 177.417 176.870 -0.022 0.000 1.089 188 L CA -0.797 54.027 54.840 -0.026 0.000 0.802 188 L CB 1.681 43.744 42.059 0.007 0.000 1.180 188 L HN 0.730 nan 8.230 nan 0.000 0.454 189 D N 0.783 121.171 120.400 -0.021 0.000 2.389 189 D HA -0.043 4.596 4.640 -0.000 0.000 0.263 189 D C 1.036 177.338 176.300 0.003 0.000 1.255 189 D CA 0.379 54.373 54.000 -0.009 0.000 0.914 189 D CB 0.727 41.525 40.800 -0.003 0.000 1.116 189 D HN 0.393 nan 8.370 nan 0.000 0.502 190 K N 2.921 123.324 120.400 0.005 0.000 2.032 190 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 190 K C 1.362 177.977 176.600 0.025 0.000 1.048 190 K CA 1.387 57.680 56.287 0.010 0.000 0.927 190 K CB 0.137 32.642 32.500 0.008 0.000 0.712 190 K HN 0.551 nan 8.250 nan 0.000 0.441 191 E N 0.280 120.500 120.200 0.034 0.000 2.110 191 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 191 E C 1.985 178.628 176.600 0.071 0.000 0.988 191 E CA 0.935 57.367 56.400 0.054 0.000 0.804 191 E CB -0.059 29.675 29.700 0.056 0.000 0.745 191 E HN 0.203 nan 8.360 nan 0.000 0.458 192 L N 1.124 122.381 121.223 0.056 0.000 2.056 192 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 192 L C 2.376 179.255 176.870 0.014 0.000 1.078 192 L CA 2.194 57.062 54.840 0.045 0.000 0.749 192 L CB -0.680 41.387 42.059 0.013 0.000 0.901 192 L HN 0.061 nan 8.230 nan 0.000 0.433 193 S N -1.354 114.356 115.700 0.017 0.000 2.383 193 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 193 S C 1.789 176.435 174.600 0.077 0.000 1.026 193 S CA 1.190 59.403 58.200 0.022 0.000 0.981 193 S CB -0.699 62.505 63.200 0.006 0.000 0.818 193 S HN 0.638 nan 8.310 nan 0.000 0.472 194 E N 1.207 121.459 120.200 0.086 0.000 2.072 194 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 194 E C 2.206 178.913 176.600 0.179 0.000 0.985 194 E CA 1.211 57.695 56.400 0.140 0.000 0.801 194 E CB -0.170 29.592 29.700 0.104 0.000 0.750 194 E HN 0.767 nan 8.360 nan 0.000 0.452 195 E N 0.863 121.151 120.200 0.148 0.000 2.072 195 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 195 E C 2.101 178.815 176.600 0.189 0.000 0.985 195 E CA 0.632 57.139 56.400 0.179 0.000 0.801 195 E CB 0.041 29.881 29.700 0.234 0.000 0.750 195 E HN 0.208 nan 8.360 nan 0.000 0.452 196 L N 0.115 121.414 121.223 0.127 0.000 2.083 196 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 196 L C 2.418 179.395 176.870 0.177 0.000 1.083 196 L CA 0.841 55.737 54.840 0.093 0.000 0.752 196 L CB -0.369 41.675 42.059 -0.025 0.000 0.899 196 L HN 0.236 nan 8.230 nan 0.000 0.433 197 F N 1.148 121.126 119.950 0.046 0.000 2.146 197 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 197 F C 2.397 178.232 175.800 0.059 0.000 1.096 197 F CA 1.391 59.422 58.000 0.053 0.000 1.275 197 F CB -0.330 38.691 39.000 0.035 0.000 1.008 197 F HN 0.104 nan 8.300 nan 0.000 0.480 198 N N -0.048 118.662 118.700 0.016 0.000 2.166 198 N HA -0.190 4.549 4.740 -0.000 0.000 0.186 198 N C 2.083 177.542 175.510 -0.085 0.000 1.019 198 N CA 1.665 54.664 53.050 -0.085 0.000 0.856 198 N CB -1.065 37.434 38.487 0.021 0.000 0.993 198 N HN 0.331 nan 8.380 nan 0.000 0.426 199 C N 0.776 120.075 119.300 -0.001 0.000 2.429 199 C HA -0.095 4.364 4.460 -0.000 0.000 0.277 199 C C 3.063 178.009 174.990 -0.074 0.000 1.262 199 C CA 1.327 60.344 59.018 -0.003 0.000 1.733 199 C CB -1.265 26.529 27.740 0.090 0.000 2.010 199 C HN 0.600 nan 8.230 nan 0.000 0.483 200 S N 0.949 116.608 115.700 -0.067 0.000 2.419 200 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 200 S C 1.601 176.145 174.600 -0.094 0.000 1.016 200 S CA 1.418 59.592 58.200 -0.043 0.000 0.974 200 S CB -0.535 62.761 63.200 0.161 0.000 0.786 200 S HN 0.695 nan 8.310 nan 0.000 0.492 201 K N 1.014 121.289 120.400 -0.208 0.000 2.283 201 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 201 K C 2.037 178.571 176.600 -0.109 0.000 1.048 201 K CA 1.397 57.568 56.287 -0.193 0.000 0.948 201 K CB -0.116 32.227 32.500 -0.261 0.000 0.742 201 K HN 0.612 nan 8.250 nan 0.000 0.458 202 E N 0.457 120.592 120.200 -0.107 0.000 2.358 202 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 202 E C 0.128 176.675 176.600 -0.089 0.000 1.010 202 E CA 0.274 56.622 56.400 -0.086 0.000 0.856 202 E CB 0.161 29.810 29.700 -0.085 0.000 0.795 202 E HN 0.266 nan 8.360 nan 0.000 0.504 203 I N 3.418 123.917 120.570 -0.119 0.000 2.342 203 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 203 I C -2.084 174.028 176.117 -0.008 0.000 1.010 203 I CA -2.382 58.839 61.300 -0.133 0.000 1.308 203 I CB 0.697 38.453 38.000 -0.407 0.000 1.400 203 I HN -0.192 nan 8.210 nan 0.000 0.488 204 P HA 0.112 nan 4.420 nan 0.000 0.278 204 P C -0.635 176.732 177.300 0.112 0.000 1.238 204 P CA -0.224 62.907 63.100 0.051 0.000 0.794 204 P CB 0.466 32.184 31.700 0.029 0.000 0.955 205 N N 0.058 118.822 118.700 0.106 0.000 2.705 205 N HA -0.244 4.496 4.740 -0.000 0.000 0.255 205 N C -0.986 174.631 175.510 0.178 0.000 1.008 205 N CA 0.780 53.896 53.050 0.110 0.000 0.742 205 N CB -1.697 36.843 38.487 0.087 0.000 0.906 205 N HN 0.503 nan 8.380 nan 0.000 0.541 206 F N 1.316 121.263 119.950 -0.005 0.000 2.660 206 F HA 0.292 4.819 4.527 -0.000 0.000 0.352 206 F C -2.141 173.652 175.800 -0.012 0.000 1.257 206 F CA -1.703 56.291 58.000 -0.010 0.000 1.200 206 F CB 1.148 40.144 39.000 -0.007 0.000 1.473 206 F HN -0.118 nan 8.300 nan 0.000 0.561 207 P HA 0.224 nan 4.420 nan 0.000 0.271 207 P C -0.833 176.378 177.300 -0.149 0.000 1.226 207 P CA 0.190 63.232 63.100 -0.098 0.000 0.765 207 P CB 1.380 33.015 31.700 -0.108 0.000 0.835 208 T N 3.590 118.155 114.554 0.018 0.000 2.909 208 T HA 0.654 5.004 4.350 -0.000 0.000 0.299 208 T C -0.309 174.522 174.700 0.218 0.000 1.073 208 T CA -0.481 61.680 62.100 0.102 0.000 0.999 208 T CB 1.240 70.260 68.868 0.254 0.000 1.098 208 T HN 0.393 nan 8.240 nan 0.000 0.477 209 L N -0.713 120.568 121.223 0.097 0.000 2.415 209 L HA 0.961 5.300 4.340 -0.000 0.000 0.256 209 L C -1.250 175.518 176.870 -0.170 0.000 1.010 209 L CA -1.203 53.607 54.840 -0.050 0.000 0.826 209 L CB 1.372 43.380 42.059 -0.085 0.000 1.405 209 L HN 0.368 nan 8.230 nan 0.000 0.410 210 V N 1.246 120.932 119.914 -0.379 0.000 2.350 210 V HA 0.919 5.038 4.120 -0.000 0.000 0.276 210 V C 0.610 176.566 176.094 -0.229 0.000 1.028 210 V CA 0.525 62.645 62.300 -0.301 0.000 0.860 210 V CB 0.399 31.976 31.823 -0.411 0.000 0.990 210 V HN 1.124 nan 8.190 nan 0.000 0.453 211 G N 2.920 111.630 108.800 -0.150 0.000 2.649 211 G HA2 0.554 4.514 3.960 -0.000 0.000 0.290 211 G HA3 0.554 4.514 3.960 -0.000 0.000 0.290 211 G C -1.490 173.393 174.900 -0.027 0.000 1.426 211 G CA -0.799 44.197 45.100 -0.173 0.000 0.794 211 G HN 0.566 nan 8.290 nan 0.000 0.483 212 H N -0.213 118.772 119.070 -0.142 0.000 2.629 212 H HA 0.553 5.109 4.556 -0.000 0.000 0.357 212 H C 0.039 175.310 175.328 -0.095 0.000 1.121 212 H CA 0.032 56.015 56.048 -0.108 0.000 1.406 212 H CB 1.116 30.810 29.762 -0.112 0.000 1.456 212 H HN 0.301 nan 8.280 nan 0.000 0.579 213 T N 3.218 117.813 114.554 0.068 0.000 2.809 213 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 213 T C 0.421 175.139 174.700 0.031 0.000 0.992 213 T CA -0.695 61.416 62.100 0.019 0.000 0.957 213 T CB 1.205 70.071 68.868 -0.002 0.000 0.942 213 T HN 0.426 nan 8.240 nan 0.000 0.439 214 M N 3.208 122.826 119.600 0.031 0.000 2.180 214 M HA 0.487 4.967 4.480 -0.000 0.000 0.358 214 M C -0.615 175.707 176.300 0.038 0.000 1.233 214 M CA -0.441 54.899 55.300 0.066 0.000 1.114 214 M CB 0.313 32.972 32.600 0.099 0.000 1.594 214 M HN 0.727 nan 8.290 nan 0.000 0.467 215 C N 5.285 124.609 119.300 0.040 0.000 2.303 215 C HA 0.839 5.298 4.460 -0.000 0.000 0.326 215 C C 0.166 175.151 174.990 -0.007 0.000 1.285 215 C CA -0.143 58.870 59.018 -0.008 0.000 1.675 215 C CB 0.380 28.099 27.740 -0.034 0.000 2.289 215 C HN 0.951 nan 8.230 nan 0.000 0.512 216 T N 2.489 117.027 114.554 -0.027 0.000 2.924 216 T HA 0.460 4.810 4.350 -0.000 0.000 0.291 216 T C 0.013 174.692 174.700 -0.034 0.000 1.045 216 T CA -0.456 61.658 62.100 0.022 0.000 1.015 216 T CB 1.074 69.979 68.868 0.062 0.000 1.103 216 T HN 0.599 nan 8.240 nan 0.000 0.496 217 Y N 0.081 120.435 120.300 0.090 0.000 2.490 217 Y HA 0.329 4.879 4.550 -0.000 0.000 0.281 217 Y C 0.788 176.754 175.900 0.109 0.000 1.174 217 Y CA -0.186 57.975 58.100 0.101 0.000 1.295 217 Y CB 0.487 39.003 38.460 0.095 0.000 1.062 217 Y HN 0.801 nan 8.280 nan 0.000 0.522 218 D N -1.918 118.619 120.400 0.229 0.000 2.934 218 D HA 0.112 4.751 4.640 -0.000 0.000 0.230 218 D C -0.059 176.355 176.300 0.190 0.000 1.204 218 D CA -0.559 53.573 54.000 0.221 0.000 0.873 218 D CB 0.871 41.796 40.800 0.208 0.000 1.645 218 D HN -0.073 nan 8.370 nan 0.000 0.502 219 F N 2.776 122.742 119.950 0.026 0.000 2.293 219 F HA 0.077 4.604 4.527 -0.000 0.000 0.297 219 F C 0.253 175.896 175.800 -0.262 0.000 1.089 219 F CA 1.159 59.072 58.000 -0.145 0.000 1.377 219 F CB 0.116 38.958 39.000 -0.264 0.000 1.051 219 F HN 0.468 nan 8.300 nan 0.000 0.511 220 Y N 0.411 120.844 120.300 0.221 0.000 2.612 220 Y HA 0.037 4.587 4.550 -0.000 0.000 0.230 220 Y C 2.483 178.465 175.900 0.136 0.000 0.993 220 Y CA 1.061 59.254 58.100 0.156 0.000 1.082 220 Y CB -1.045 37.531 38.460 0.193 0.000 1.037 220 Y HN -0.231 nan 8.280 nan 0.000 0.471 221 E N 0.093 120.508 120.200 0.358 0.000 2.130 221 E HA -0.203 4.146 4.350 -0.000 0.000 0.196 221 E C 2.243 178.941 176.600 0.163 0.000 0.998 221 E CA 1.084 57.696 56.400 0.352 0.000 0.806 221 E CB -0.546 29.333 29.700 0.298 0.000 0.738 221 E HN 0.655 nan 8.360 nan 0.000 0.459 222 G N 0.515 109.385 108.800 0.116 0.000 2.470 222 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 222 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 222 G C 1.164 176.062 174.900 -0.003 0.000 1.121 222 G CA 0.439 45.565 45.100 0.042 0.000 0.766 222 G HN 0.228 nan 8.290 nan 0.000 0.553 223 Q N -0.756 119.033 119.800 -0.018 0.000 2.157 223 Q HA 0.336 4.676 4.340 -0.000 0.000 0.229 223 Q C 1.174 177.173 176.000 -0.002 0.000 0.827 223 Q CA 0.059 55.840 55.803 -0.037 0.000 1.055 223 Q CB 0.971 29.590 28.738 -0.198 0.000 1.157 223 Q HN 0.369 nan 8.270 nan 0.000 0.482 224 G N 2.081 110.863 108.800 -0.031 0.000 2.221 224 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.265 224 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.265 224 G C -0.017 175.033 174.900 0.250 0.000 1.041 224 G CA 0.167 45.228 45.100 -0.065 0.000 0.807 224 G HN 0.226 nan 8.290 nan 0.000 0.502 225 R N -1.138 119.532 120.500 0.285 0.000 2.531 225 R HA 0.555 4.895 4.340 -0.000 0.000 0.273 225 R C 1.302 177.782 176.300 0.302 0.000 1.070 225 R CA -0.471 55.777 56.100 0.246 0.000 1.112 225 R CB 0.507 30.907 30.300 0.167 0.000 1.049 225 R HN 0.223 nan 8.270 nan 0.000 0.508 226 L N 1.339 122.666 121.223 0.173 0.000 2.693 226 L HA 0.093 4.432 4.340 -0.000 0.000 0.235 226 L C 0.517 177.403 176.870 0.026 0.000 1.127 226 L CA 0.127 54.983 54.840 0.026 0.000 0.914 226 L CB 0.129 42.205 42.059 0.028 0.000 1.193 226 L HN 0.648 nan 8.230 nan 0.000 0.502 227 D N -0.608 119.867 120.400 0.125 0.000 2.501 227 D HA 0.134 4.773 4.640 -0.000 0.000 0.226 227 D C 0.719 177.028 176.300 0.014 0.000 1.198 227 D CA -0.139 53.922 54.000 0.102 0.000 0.830 227 D CB 0.217 41.117 40.800 0.168 0.000 1.014 227 D HN 0.041 nan 8.370 nan 0.000 0.496 228 G N -0.401 108.374 108.800 -0.042 0.000 2.537 228 G HA2 0.456 4.416 3.960 -0.000 0.000 0.297 228 G HA3 0.456 4.416 3.960 -0.000 0.000 0.297 228 G C 0.884 175.643 174.900 -0.235 0.000 1.310 228 G CA -0.281 44.602 45.100 -0.362 0.000 1.027 228 G HN 0.144 nan 8.290 nan 0.000 0.505 229 A N -1.187 121.491 122.820 -0.237 0.000 2.119 229 A HA 0.377 4.697 4.320 -0.000 0.000 0.217 229 A C 0.798 178.328 177.584 -0.090 0.000 1.153 229 A CA 0.629 52.583 52.037 -0.138 0.000 0.692 229 A CB -0.329 18.601 19.000 -0.117 0.000 0.799 229 A HN 0.370 nan 8.150 nan 0.000 0.458 230 L N -1.443 119.733 121.223 -0.078 0.000 2.410 230 L HA 0.527 4.867 4.340 -0.000 0.000 0.270 230 L C -1.129 175.690 176.870 -0.085 0.000 0.983 230 L CA -0.632 54.173 54.840 -0.058 0.000 0.822 230 L CB 2.207 44.256 42.059 -0.015 0.000 1.285 230 L HN 0.089 nan 8.230 nan 0.000 0.409 231 C N 1.699 120.903 119.300 -0.159 0.000 2.727 231 C HA 0.433 4.893 4.460 -0.000 0.000 0.369 231 C C 0.699 175.489 174.990 -0.332 0.000 1.067 231 C CA -0.370 58.430 59.018 -0.363 0.000 1.273 231 C CB 0.935 28.393 27.740 -0.470 0.000 1.778 231 C HN 0.910 nan 8.230 nan 0.000 0.467 232 S N 3.103 118.638 115.700 -0.275 0.000 2.601 232 S HA 0.493 4.963 4.470 -0.000 0.000 0.244 232 S C -0.265 174.327 174.600 -0.014 0.000 1.001 232 S CA -0.445 57.695 58.200 -0.099 0.000 0.984 232 S CB -0.451 62.755 63.200 0.011 0.000 0.842 232 S HN 0.907 nan 8.310 nan 0.000 0.474 233 F N -0.146 119.798 119.950 -0.011 0.000 2.650 233 F HA 0.918 5.445 4.527 -0.000 0.000 0.320 233 F C -0.222 175.578 175.800 -0.001 0.000 1.091 233 F CA -1.256 56.737 58.000 -0.012 0.000 0.962 233 F CB 0.678 39.661 39.000 -0.029 0.000 1.363 233 F HN 0.024 nan 8.300 nan 0.000 0.482 234 S N 0.049 115.889 115.700 0.233 0.000 2.745 234 S HA 0.523 4.993 4.470 -0.000 0.000 0.292 234 S C 0.701 175.431 174.600 0.217 0.000 1.133 234 S CA -0.942 57.339 58.200 0.135 0.000 0.998 234 S CB 1.720 64.974 63.200 0.090 0.000 1.087 234 S HN 0.782 nan 8.310 nan 0.000 0.551 235 R N 0.622 121.199 120.500 0.129 0.000 2.091 235 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 235 R C 2.269 178.639 176.300 0.117 0.000 1.136 235 R CA 1.719 57.895 56.100 0.126 0.000 0.959 235 R CB -0.553 29.791 30.300 0.074 0.000 0.856 235 R HN 0.890 nan 8.270 nan 0.000 0.437 236 E N 1.535 121.791 120.200 0.093 0.000 2.058 236 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 236 E C 1.692 178.343 176.600 0.086 0.000 0.997 236 E CA 1.471 57.915 56.400 0.074 0.000 0.801 236 E CB 0.146 29.881 29.700 0.059 0.000 0.746 236 E HN 0.258 nan 8.360 nan 0.000 0.450 237 K N 0.278 120.744 120.400 0.110 0.000 2.057 237 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 237 K C 2.279 178.912 176.600 0.055 0.000 1.049 237 K CA 1.758 58.095 56.287 0.084 0.000 0.931 237 K CB -0.117 32.442 32.500 0.098 0.000 0.714 237 K HN 0.061 nan 8.250 nan 0.000 0.440 238 K N 1.400 121.854 120.400 0.089 0.000 2.057 238 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 238 K C 1.856 178.521 176.600 0.109 0.000 1.050 238 K CA 1.355 57.676 56.287 0.058 0.000 0.935 238 K CB -0.431 32.176 32.500 0.179 0.000 0.715 238 K HN 0.017 nan 8.250 nan 0.000 0.439 239 L N 0.983 122.260 121.223 0.090 0.000 2.093 239 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 239 L C 2.342 179.242 176.870 0.051 0.000 1.085 239 L CA 1.720 56.592 54.840 0.054 0.000 0.755 239 L CB -0.652 41.429 42.059 0.037 0.000 0.904 239 L HN 0.431 nan 8.230 nan 0.000 0.435 240 D N -0.642 119.801 120.400 0.072 0.000 2.117 240 D HA -0.297 4.343 4.640 -0.000 0.000 0.197 240 D C 2.120 178.489 176.300 0.115 0.000 0.987 240 D CA 1.260 55.305 54.000 0.076 0.000 0.829 240 D CB -0.100 40.748 40.800 0.079 0.000 0.961 240 D HN 0.300 nan 8.370 nan 0.000 0.460 241 Y N 0.765 121.072 120.300 0.012 0.000 2.163 241 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 241 Y C 1.913 177.859 175.900 0.077 0.000 1.136 241 Y CA 1.469 59.600 58.100 0.053 0.000 1.147 241 Y CB -0.364 38.072 38.460 -0.040 0.000 0.987 241 Y HN 0.034 nan 8.280 nan 0.000 0.509 242 L N -0.005 121.187 121.223 -0.051 0.000 2.141 242 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 242 L C 2.370 179.155 176.870 -0.142 0.000 1.094 242 L CA 1.543 56.292 54.840 -0.151 0.000 0.763 242 L CB -0.488 41.547 42.059 -0.039 0.000 0.908 242 L HN 0.145 nan 8.230 nan 0.000 0.437 243 K N -0.176 120.176 120.400 -0.079 0.000 2.097 243 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 243 K C 2.250 178.815 176.600 -0.058 0.000 1.050 243 K CA 0.984 57.239 56.287 -0.053 0.000 0.938 243 K CB -0.018 32.458 32.500 -0.040 0.000 0.718 243 K HN 0.241 nan 8.250 nan 0.000 0.442 244 R N 0.193 120.637 120.500 -0.095 0.000 2.115 244 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 244 R C 2.295 178.289 176.300 -0.510 0.000 1.100 244 R CA 0.946 56.978 56.100 -0.113 0.000 0.980 244 R CB -0.168 30.194 30.300 0.103 0.000 0.875 244 R HN 0.151 nan 8.270 nan 0.000 0.445 245 A N 0.905 123.242 122.820 -0.805 0.000 1.873 245 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 245 A C 1.923 179.119 177.584 -0.647 0.000 1.186 245 A CA 1.021 52.286 52.037 -1.286 0.000 0.616 245 A CB -0.652 17.837 19.000 -0.852 0.000 0.823 245 A HN 0.322 nan 8.150 nan 0.000 0.442 246 F N 0.797 120.482 119.950 -0.441 0.000 2.095 246 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 246 F C 2.224 177.864 175.800 -0.267 0.000 1.104 246 F CA 2.317 60.141 58.000 -0.295 0.000 1.232 246 F CB -0.134 38.740 39.000 -0.210 0.000 0.987 246 F HN 0.128 nan 8.300 nan 0.000 0.475 247 K N -0.126 120.219 120.400 -0.092 0.000 2.097 247 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 247 K C 2.080 178.557 176.600 -0.205 0.000 1.049 247 K CA 1.158 57.381 56.287 -0.106 0.000 0.933 247 K CB -0.487 31.994 32.500 -0.032 0.000 0.717 247 K HN 0.335 nan 8.250 nan 0.000 0.442 248 A N 0.134 122.783 122.820 -0.284 0.000 2.209 248 A HA 0.095 4.415 4.320 -0.000 0.000 0.212 248 A C 1.445 178.911 177.584 -0.196 0.000 1.158 248 A CA 1.168 53.078 52.037 -0.211 0.000 0.742 248 A CB -0.339 18.491 19.000 -0.284 0.000 0.790 248 A HN 0.466 nan 8.150 nan 0.000 0.472 249 G N -2.164 106.404 108.800 -0.388 0.000 2.179 249 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.220 249 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.220 249 G C 0.125 174.701 174.900 -0.540 0.000 0.990 249 G CA -0.060 44.700 45.100 -0.566 0.000 0.646 249 G HN 0.746 nan 8.290 nan 0.000 0.517 250 V N 1.698 121.387 119.914 -0.375 0.000 2.521 250 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 250 V C 1.443 177.374 176.094 -0.273 0.000 1.034 250 V CA 0.160 62.313 62.300 -0.244 0.000 1.045 250 V CB 1.340 33.019 31.823 -0.241 0.000 0.974 250 V HN 0.321 nan 8.190 nan 0.000 0.480 251 R N 2.714 123.103 120.500 -0.185 0.000 2.369 251 R HA 0.229 4.569 4.340 -0.000 0.000 0.210 251 R C 0.238 176.500 176.300 -0.064 0.000 0.881 251 R CA 0.127 56.150 56.100 -0.128 0.000 1.031 251 R CB 0.286 30.489 30.300 -0.162 0.000 1.184 251 R HN 0.885 nan 8.270 nan 0.000 0.581 252 N N 0.224 118.886 118.700 -0.063 0.000 2.494 252 N HA 0.316 5.056 4.740 -0.000 0.000 0.270 252 N C -1.029 174.458 175.510 -0.039 0.000 1.285 252 N CA -0.604 52.416 53.050 -0.049 0.000 0.812 252 N CB 1.738 40.193 38.487 -0.053 0.000 1.557 252 N HN -0.156 nan 8.380 nan 0.000 0.487 253 I N 0.182 120.728 120.570 -0.039 0.000 2.498 253 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 253 I C -0.383 175.717 176.117 -0.028 0.000 1.032 253 I CA -0.537 60.745 61.300 -0.031 0.000 1.073 253 I CB 1.886 39.859 38.000 -0.044 0.000 1.251 253 I HN 0.769 nan 8.210 nan 0.000 0.426 254 E N 4.982 125.173 120.200 -0.015 0.000 2.296 254 E HA 0.578 4.928 4.350 -0.000 0.000 0.224 254 E C -0.741 175.859 176.600 -0.000 0.000 0.949 254 E CA -0.781 55.620 56.400 0.002 0.000 0.879 254 E CB 1.228 30.923 29.700 -0.008 0.000 1.922 254 E HN 0.456 nan 8.360 nan 0.000 0.437 255 M N -0.518 119.081 119.600 -0.003 0.000 2.511 255 M HA 0.359 4.839 4.480 -0.000 0.000 0.387 255 M C -0.407 175.839 176.300 -0.090 0.000 1.112 255 M CA 0.214 55.496 55.300 -0.031 0.000 0.921 255 M CB 0.712 33.334 32.600 0.036 0.000 1.501 255 M HN 0.503 nan 8.290 nan 0.000 0.538 256 E N -0.797 119.336 120.200 -0.112 0.000 2.633 256 E HA 0.061 4.411 4.350 -0.000 0.000 0.222 256 E C 1.697 178.202 176.600 -0.158 0.000 0.899 256 E CA 0.457 56.750 56.400 -0.179 0.000 1.292 256 E CB 0.508 30.039 29.700 -0.282 0.000 1.257 256 E HN 0.316 nan 8.360 nan 0.000 0.626 257 S N 0.312 115.947 115.700 -0.109 0.000 2.383 257 S HA -0.243 4.226 4.470 -0.000 0.000 0.229 257 S C 2.152 176.746 174.600 -0.011 0.000 1.030 257 S CA 1.835 60.013 58.200 -0.036 0.000 1.002 257 S CB -1.002 62.182 63.200 -0.026 0.000 0.829 257 S HN 0.357 nan 8.310 nan 0.000 0.467 258 T N 0.240 114.753 114.554 -0.067 0.000 2.701 258 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 258 T C 1.831 176.340 174.700 -0.318 0.000 1.040 258 T CA 1.066 63.122 62.100 -0.074 0.000 1.147 258 T CB -1.163 67.749 68.868 0.073 0.000 0.865 258 T HN 0.261 nan 8.240 nan 0.000 0.426 259 V N 0.648 120.178 119.914 -0.639 0.000 2.407 259 V HA -0.009 4.111 4.120 -0.000 0.000 0.248 259 V C 2.108 177.910 176.094 -0.488 0.000 1.055 259 V CA 1.716 63.371 62.300 -1.075 0.000 1.049 259 V CB -0.890 30.327 31.823 -1.011 0.000 0.662 259 V HN 0.518 nan 8.190 nan 0.000 0.455 260 F N 1.559 121.268 119.950 -0.401 0.000 2.075 260 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 260 F C 2.262 177.922 175.800 -0.233 0.000 1.113 260 F CA 2.107 59.932 58.000 -0.292 0.000 1.218 260 F CB -0.872 37.978 39.000 -0.250 0.000 0.984 260 F HN 0.190 nan 8.300 nan 0.000 0.472 261 A N 0.504 123.205 122.820 -0.198 0.000 1.902 261 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 261 A C 2.414 179.854 177.584 -0.239 0.000 1.181 261 A CA 2.027 53.930 52.037 -0.222 0.000 0.623 261 A CB -1.637 17.322 19.000 -0.067 0.000 0.818 261 A HN 0.556 nan 8.150 nan 0.000 0.443 262 A N -0.755 121.936 122.820 -0.214 0.000 1.898 262 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 262 A C 2.295 179.767 177.584 -0.186 0.000 1.181 262 A CA 1.820 53.772 52.037 -0.143 0.000 0.620 262 A CB -0.481 18.481 19.000 -0.063 0.000 0.819 262 A HN 0.533 nan 8.150 nan 0.000 0.442 263 M N -1.197 118.232 119.600 -0.285 0.000 2.160 263 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 263 M C 2.391 178.500 176.300 -0.318 0.000 1.073 263 M CA 1.265 56.389 55.300 -0.294 0.000 1.142 263 M CB -0.525 31.862 32.600 -0.355 0.000 1.358 263 M HN 0.533 nan 8.290 nan 0.000 0.422 264 C N 0.335 119.386 119.300 -0.415 0.000 2.425 264 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 264 C C 2.858 177.670 174.990 -0.298 0.000 1.280 264 C CA 0.995 59.764 59.018 -0.416 0.000 1.744 264 C CB -1.856 25.497 27.740 -0.645 0.000 1.989 264 C HN 0.752 nan 8.230 nan 0.000 0.491 265 G N 0.453 109.099 108.800 -0.257 0.000 2.442 265 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.219 265 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.219 265 G C 1.496 176.322 174.900 -0.123 0.000 1.141 265 G CA 0.592 45.595 45.100 -0.162 0.000 0.763 265 G HN 0.555 nan 8.290 nan 0.000 0.554 266 L N -0.290 120.850 121.223 -0.139 0.000 2.395 266 L HA 0.102 4.442 4.340 -0.000 0.000 0.218 266 L C 1.269 178.013 176.870 -0.210 0.000 1.130 266 L CA 0.053 54.830 54.840 -0.104 0.000 0.826 266 L CB 0.193 42.200 42.059 -0.086 0.000 0.941 266 L HN 0.194 nan 8.230 nan 0.000 0.451 267 C N 0.402 119.500 119.300 -0.337 0.000 2.742 267 C HA 0.462 4.922 4.460 -0.000 0.000 0.283 267 C C 1.570 176.230 174.990 -0.550 0.000 1.451 267 C CA -0.160 58.480 59.018 -0.631 0.000 1.785 267 C CB -0.805 26.677 27.740 -0.429 0.000 2.664 267 C HN 0.734 nan 8.230 nan 0.000 0.544 268 G N 1.313 109.956 108.800 -0.261 0.000 2.160 268 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 268 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 268 G C -0.205 174.660 174.900 -0.058 0.000 1.008 268 G CA 0.034 45.119 45.100 -0.024 0.000 0.724 268 G HN 0.547 nan 8.290 nan 0.000 0.514 269 L N -0.177 120.975 121.223 -0.120 0.000 2.317 269 L HA 0.512 4.852 4.340 -0.000 0.000 0.281 269 L C 0.604 177.410 176.870 -0.107 0.000 1.024 269 L CA -0.814 53.955 54.840 -0.118 0.000 0.810 269 L CB 1.564 43.520 42.059 -0.172 0.000 1.240 269 L HN -0.028 nan 8.230 nan 0.000 0.427 270 K N 3.009 123.370 120.400 -0.064 0.000 2.263 270 K HA 0.585 4.905 4.320 -0.000 0.000 0.282 270 K C -0.575 176.001 176.600 -0.041 0.000 1.089 270 K CA -0.309 55.956 56.287 -0.038 0.000 0.907 270 K CB 1.349 33.854 32.500 0.009 0.000 1.148 270 K HN 0.639 nan 8.250 nan 0.000 0.470 271 A N 2.291 125.063 122.820 -0.081 0.000 2.325 271 A HA 0.856 5.176 4.320 -0.000 0.000 0.333 271 A C -0.920 176.691 177.584 0.046 0.000 1.155 271 A CA -0.576 51.420 52.037 -0.069 0.000 0.814 271 A CB 1.394 20.183 19.000 -0.352 0.000 1.206 271 A HN 0.702 nan 8.150 nan 0.000 0.482 272 A N 0.788 123.715 122.820 0.178 0.000 2.572 272 A HA 0.697 5.017 4.320 -0.000 0.000 0.295 272 A C -1.364 176.312 177.584 0.154 0.000 1.072 272 A CA -0.437 51.669 52.037 0.115 0.000 0.691 272 A CB 1.492 20.481 19.000 -0.018 0.000 1.291 272 A HN 1.300 nan 8.150 nan 0.000 0.404 273 V N 1.391 121.336 119.914 0.051 0.000 2.444 273 V HA 0.547 4.667 4.120 -0.000 0.000 0.294 273 V C -0.758 175.305 176.094 -0.052 0.000 1.022 273 V CA -0.499 61.769 62.300 -0.053 0.000 0.850 273 V CB 1.498 33.286 31.823 -0.058 0.000 0.992 273 V HN 0.684 nan 8.190 nan 0.000 0.426 274 V N 4.209 124.080 119.914 -0.072 0.000 2.380 274 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 274 V C -0.354 175.707 176.094 -0.054 0.000 1.015 274 V CA -0.284 61.993 62.300 -0.039 0.000 0.834 274 V CB 1.390 33.207 31.823 -0.010 0.000 1.009 274 V HN 0.981 nan 8.190 nan 0.000 0.428 275 C N 4.116 123.382 119.300 -0.056 0.000 2.507 275 C HA 0.715 5.174 4.460 -0.000 0.000 0.319 275 C C 0.282 175.223 174.990 -0.081 0.000 1.208 275 C CA -0.737 58.243 59.018 -0.064 0.000 1.619 275 C CB 1.861 29.564 27.740 -0.061 0.000 2.230 275 C HN 0.660 nan 8.230 nan 0.000 0.492 276 V N 3.343 123.205 119.914 -0.087 0.000 2.644 276 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 276 V C 0.443 176.469 176.094 -0.113 0.000 1.053 276 V CA 0.160 62.377 62.300 -0.138 0.000 0.987 276 V CB 2.153 33.891 31.823 -0.142 0.000 1.006 276 V HN 1.066 nan 8.190 nan 0.000 0.472 277 T N 4.481 118.940 114.554 -0.158 0.000 2.875 277 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 277 T C 0.607 175.257 174.700 -0.083 0.000 0.995 277 T CA -0.591 61.445 62.100 -0.106 0.000 1.060 277 T CB 1.252 70.055 68.868 -0.108 0.000 0.967 277 T HN 0.519 nan 8.240 nan 0.000 0.476 278 L N 2.183 123.416 121.223 0.015 0.000 2.590 278 L HA 0.451 4.790 4.340 -0.000 0.000 0.227 278 L C 0.374 177.310 176.870 0.109 0.000 1.099 278 L CA -0.106 54.803 54.840 0.117 0.000 0.872 278 L CB -0.161 41.966 42.059 0.113 0.000 1.088 278 L HN 0.687 nan 8.230 nan 0.000 0.479 279 L N -5.052 116.198 121.223 0.045 0.000 2.869 279 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 279 L C -1.951 174.917 176.870 -0.002 0.000 1.011 279 L CA -0.988 53.873 54.840 0.034 0.000 0.913 279 L CB 1.961 44.044 42.059 0.039 0.000 1.490 279 L HN -0.326 nan 8.230 nan 0.000 0.410 280 D N 1.004 121.401 120.400 -0.006 0.000 2.373 280 D HA 0.342 4.982 4.640 -0.000 0.000 0.227 280 D C 0.654 176.941 176.300 -0.023 0.000 1.091 280 D CA -0.417 53.570 54.000 -0.023 0.000 0.840 280 D CB 1.458 42.240 40.800 -0.030 0.000 1.060 280 D HN 0.510 nan 8.370 nan 0.000 0.502 281 R N 3.065 123.548 120.500 -0.029 0.000 2.237 281 R HA 0.021 4.361 4.340 -0.000 0.000 0.219 281 R C 1.491 177.778 176.300 -0.021 0.000 1.080 281 R CA 0.302 56.386 56.100 -0.027 0.000 0.995 281 R CB -0.186 30.091 30.300 -0.038 0.000 0.875 281 R HN 0.586 nan 8.270 nan 0.000 0.462 282 L N 0.390 121.590 121.223 -0.039 0.000 2.551 282 L HA -0.117 4.223 4.340 -0.000 0.000 0.228 282 L C 0.788 177.640 176.870 -0.031 0.000 1.153 282 L CA 0.833 55.644 54.840 -0.048 0.000 0.851 282 L CB -0.089 41.912 42.059 -0.096 0.000 0.959 282 L HN 0.014 nan 8.230 nan 0.000 0.451 283 D N -1.388 119.000 120.400 -0.020 0.000 2.716 283 D HA 0.094 4.733 4.640 -0.000 0.000 0.273 283 D C 0.582 176.886 176.300 0.008 0.000 1.024 283 D CA 0.595 54.590 54.000 -0.008 0.000 0.944 283 D CB 0.535 41.330 40.800 -0.009 0.000 1.186 283 D HN 0.355 nan 8.370 nan 0.000 0.485 284 C N -1.218 118.089 119.300 0.012 0.000 3.332 284 C HA 0.622 5.082 4.460 -0.000 0.000 0.329 284 C C 0.072 175.078 174.990 0.026 0.000 1.434 284 C CA -0.730 58.303 59.018 0.026 0.000 1.314 284 C CB 1.971 29.729 27.740 0.031 0.000 1.664 284 C HN -0.012 nan 8.230 nan 0.000 0.457 285 D N -0.971 119.456 120.400 0.045 0.000 2.514 285 D HA 0.085 4.725 4.640 -0.000 0.000 0.249 285 D C 0.180 176.526 176.300 0.077 0.000 1.036 285 D CA 0.678 54.705 54.000 0.045 0.000 0.911 285 D CB 0.072 40.924 40.800 0.086 0.000 1.145 285 D HN 0.616 nan 8.370 nan 0.000 0.495 286 Q N 0.943 120.802 119.800 0.099 0.000 2.288 286 Q HA 0.333 4.673 4.340 -0.000 0.000 0.254 286 Q C 0.030 176.091 176.000 0.101 0.000 0.932 286 Q CA -0.091 55.787 55.803 0.124 0.000 0.902 286 Q CB 2.113 30.916 28.738 0.108 0.000 1.203 286 Q HN 0.162 nan 8.270 nan 0.000 0.415 287 I N 2.954 123.597 120.570 0.122 0.000 2.294 287 I HA 0.040 4.209 4.170 -0.000 0.000 0.295 287 I C 0.250 176.411 176.117 0.074 0.000 1.098 287 I CA -0.117 61.242 61.300 0.099 0.000 1.277 287 I CB -0.011 38.059 38.000 0.117 0.000 1.434 287 I HN 0.340 nan 8.210 nan 0.000 0.498 288 N N 8.485 127.219 118.700 0.057 0.000 2.696 288 N HA 0.498 5.238 4.740 -0.000 0.000 0.246 288 N C -1.445 174.079 175.510 0.024 0.000 1.057 288 N CA -0.237 52.837 53.050 0.041 0.000 0.867 288 N CB 0.661 39.171 38.487 0.039 0.000 1.141 288 N HN 0.472 nan 8.380 nan 0.000 0.517 289 L N 2.706 123.935 121.223 0.010 0.000 2.401 289 L HA 0.617 4.957 4.340 -0.000 0.000 0.266 289 L C -1.988 174.862 176.870 -0.033 0.000 0.991 289 L CA -1.965 52.858 54.840 -0.028 0.000 0.818 289 L CB 2.255 44.278 42.059 -0.059 0.000 1.321 289 L HN 0.325 nan 8.230 nan 0.000 0.413 290 P HA 0.007 nan 4.420 nan 0.000 0.265 290 P C 0.561 177.844 177.300 -0.028 0.000 1.193 290 P CA -0.104 62.982 63.100 -0.024 0.000 0.765 290 P CB 0.432 32.108 31.700 -0.040 0.000 0.823 291 H N 2.651 121.686 119.070 -0.058 0.000 2.325 291 H HA -0.293 4.262 4.556 -0.000 0.000 0.293 291 H C 1.686 176.970 175.328 -0.074 0.000 1.106 291 H CA 2.797 58.812 56.048 -0.055 0.000 1.247 291 H CB -0.363 29.377 29.762 -0.036 0.000 1.359 291 H HN 0.583 nan 8.280 nan 0.000 0.488 292 D N 0.456 120.833 120.400 -0.039 0.000 2.123 292 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 292 D C 2.585 178.768 176.300 -0.195 0.000 0.992 292 D CA 2.052 55.999 54.000 -0.088 0.000 0.833 292 D CB -0.759 40.027 40.800 -0.023 0.000 0.954 292 D HN 0.287 nan 8.370 nan 0.000 0.455 293 V N 0.088 119.854 119.914 -0.247 0.000 2.270 293 V HA -0.112 4.007 4.120 -0.000 0.000 0.245 293 V C 2.730 178.467 176.094 -0.596 0.000 1.043 293 V CA 1.565 63.594 62.300 -0.451 0.000 1.014 293 V CB -0.515 31.030 31.823 -0.463 0.000 0.645 293 V HN 0.546 nan 8.190 nan 0.000 0.447 294 L N 0.247 121.228 121.223 -0.404 0.000 2.013 294 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 294 L C 2.360 179.109 176.870 -0.202 0.000 1.073 294 L CA 1.994 56.676 54.840 -0.263 0.000 0.753 294 L CB -0.624 41.329 42.059 -0.176 0.000 0.890 294 L HN 0.113 nan 8.230 nan 0.000 0.432 295 V N -0.065 119.678 119.914 -0.284 0.000 2.287 295 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 295 V C 2.665 178.692 176.094 -0.112 0.000 1.053 295 V CA 2.168 64.332 62.300 -0.227 0.000 1.027 295 V CB -0.721 30.914 31.823 -0.313 0.000 0.646 295 V HN 0.619 nan 8.190 nan 0.000 0.447 296 E N -0.844 119.293 120.200 -0.106 0.000 2.077 296 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 296 E C 2.288 178.963 176.600 0.125 0.000 0.989 296 E CA 1.560 57.955 56.400 -0.008 0.000 0.800 296 E CB -0.114 29.577 29.700 -0.016 0.000 0.746 296 E HN 0.657 nan 8.360 nan 0.000 0.452 297 Y N 1.082 121.342 120.300 -0.067 0.000 2.200 297 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 297 Y C 2.393 178.253 175.900 -0.067 0.000 1.137 297 Y CA 1.032 59.090 58.100 -0.071 0.000 1.163 297 Y CB -0.812 37.607 38.460 -0.068 0.000 0.988 297 Y HN 0.165 nan 8.280 nan 0.000 0.518 298 Q N -0.350 119.506 119.800 0.094 0.000 2.226 298 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 298 Q C 1.912 177.912 176.000 0.001 0.000 0.975 298 Q CA 1.377 57.193 55.803 0.022 0.000 0.866 298 Q CB -0.202 28.527 28.738 -0.016 0.000 0.915 298 Q HN 0.581 nan 8.270 nan 0.000 0.440 299 Q N -0.436 119.362 119.800 -0.004 0.000 2.425 299 Q HA 0.022 4.362 4.340 -0.000 0.000 0.204 299 Q C 1.659 177.668 176.000 0.015 0.000 0.933 299 Q CA 0.085 55.860 55.803 -0.047 0.000 0.939 299 Q CB 0.329 29.013 28.738 -0.089 0.000 1.044 299 Q HN 0.234 nan 8.270 nan 0.000 0.513 300 R N 0.375 120.925 120.500 0.083 0.000 2.066 300 R HA -0.101 4.238 4.340 -0.000 0.000 0.232 300 R C -0.767 175.710 176.300 0.295 0.000 1.131 300 R CA 1.299 57.528 56.100 0.214 0.000 0.955 300 R CB -1.064 29.213 30.300 -0.037 0.000 0.851 300 R HN 0.179 nan 8.270 nan 0.000 0.432 301 P HA -0.224 nan 4.420 nan 0.000 0.216 301 P C 1.001 178.404 177.300 0.172 0.000 1.150 301 P CA 1.395 64.587 63.100 0.153 0.000 0.837 301 P CB -0.119 31.601 31.700 0.032 0.000 0.786 302 Q N -0.423 119.458 119.800 0.136 0.000 2.224 302 Q HA -0.102 4.237 4.340 -0.000 0.000 0.203 302 Q C 1.935 178.080 176.000 0.243 0.000 0.970 302 Q CA 1.142 57.090 55.803 0.242 0.000 0.865 302 Q CB -1.115 27.751 28.738 0.214 0.000 0.922 302 Q HN 0.225 nan 8.270 nan 0.000 0.445 303 L N 0.205 121.497 121.223 0.114 0.000 2.046 303 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 303 L C 2.484 179.353 176.870 -0.002 0.000 1.077 303 L CA 0.782 55.674 54.840 0.086 0.000 0.747 303 L CB -0.489 41.567 42.059 -0.005 0.000 0.896 303 L HN 0.299 nan 8.230 nan 0.000 0.432 304 L N -0.187 121.033 121.223 -0.005 0.000 2.027 304 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 304 L C 2.301 179.240 176.870 0.116 0.000 1.074 304 L CA 1.717 56.542 54.840 -0.025 0.000 0.745 304 L CB -0.359 41.794 42.059 0.156 0.000 0.898 304 L HN 0.019 nan 8.230 nan 0.000 0.433 305 I N -0.662 120.026 120.570 0.196 0.000 2.226 305 I HA -0.253 3.916 4.170 -0.000 0.000 0.245 305 I C 2.834 179.108 176.117 0.260 0.000 1.100 305 I CA 1.730 63.188 61.300 0.262 0.000 1.374 305 I CB -0.890 37.283 38.000 0.289 0.000 1.057 305 I HN 0.437 nan 8.210 nan 0.000 0.413 306 S N 0.486 116.339 115.700 0.254 0.000 2.368 306 S HA -0.250 4.219 4.470 -0.000 0.000 0.225 306 S C 2.181 176.775 174.600 -0.010 0.000 1.030 306 S CA 1.840 60.100 58.200 0.100 0.000 0.999 306 S CB -0.530 62.763 63.200 0.156 0.000 0.844 306 S HN 0.550 nan 8.310 nan 0.000 0.459 307 N N 0.297 119.007 118.700 0.017 0.000 2.084 307 N HA -0.144 4.595 4.740 -0.000 0.000 0.190 307 N C 1.707 177.213 175.510 -0.007 0.000 1.030 307 N CA 1.707 54.739 53.050 -0.030 0.000 0.849 307 N CB -0.670 37.783 38.487 -0.056 0.000 1.012 307 N HN 0.548 nan 8.380 nan 0.000 0.423 308 F N 1.521 121.432 119.950 -0.066 0.000 2.102 308 F HA -0.011 4.515 4.527 -0.000 0.000 0.298 308 F C 2.261 177.979 175.800 -0.136 0.000 1.105 308 F CA 1.139 59.106 58.000 -0.054 0.000 1.239 308 F CB -0.353 38.649 39.000 0.002 0.000 0.991 308 F HN -0.007 nan 8.300 nan 0.000 0.474 309 I N 0.122 120.507 120.570 -0.308 0.000 2.252 309 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 309 I C 2.572 178.389 176.117 -0.499 0.000 1.102 309 I CA 1.206 62.084 61.300 -0.703 0.000 1.385 309 I CB -0.498 37.109 38.000 -0.655 0.000 1.064 309 I HN 0.061 nan 8.210 nan 0.000 0.414 310 R N 0.246 120.557 120.500 -0.314 0.000 2.091 310 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 310 R C 2.471 178.646 176.300 -0.207 0.000 1.136 310 R CA 1.319 57.275 56.100 -0.240 0.000 0.959 310 R CB -0.375 29.807 30.300 -0.197 0.000 0.856 310 R HN 0.328 nan 8.270 nan 0.000 0.437 311 R N 0.573 120.943 120.500 -0.217 0.000 2.075 311 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 311 R C 2.132 178.315 176.300 -0.195 0.000 1.126 311 R CA 1.126 57.120 56.100 -0.177 0.000 0.963 311 R CB 0.038 30.249 30.300 -0.149 0.000 0.858 311 R HN 0.047 nan 8.270 nan 0.000 0.435 312 R N 0.622 120.935 120.500 -0.312 0.000 2.081 312 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 312 R C 2.237 178.502 176.300 -0.059 0.000 1.131 312 R CA 1.080 57.058 56.100 -0.204 0.000 0.960 312 R CB -0.614 29.541 30.300 -0.241 0.000 0.856 312 R HN 0.337 nan 8.270 nan 0.000 0.436 313 L N -0.348 120.826 121.223 -0.082 0.000 2.478 313 L HA 0.085 4.424 4.340 -0.000 0.000 0.223 313 L C 0.869 177.715 176.870 -0.040 0.000 1.140 313 L CA 0.643 55.472 54.840 -0.019 0.000 0.842 313 L CB -0.278 41.761 42.059 -0.034 0.000 0.953 313 L HN 0.396 nan 8.230 nan 0.000 0.452 314 G N 0.952 109.710 108.800 -0.070 0.000 2.256 314 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.272 314 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.272 314 G C -0.147 174.714 174.900 -0.066 0.000 1.076 314 G CA -0.003 45.062 45.100 -0.060 0.000 0.882 314 G HN 0.214 nan 8.290 nan 0.000 0.497 315 L N 0.000 121.168 121.223 -0.092 0.000 2.949 315 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 315 L CA 0.000 54.778 54.840 -0.103 0.000 0.813 315 L CB 0.000 41.975 42.059 -0.139 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502