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 2xlk_1_A DATA FIRST_RESID 0 DATA SEQUENCE TMDHYLDIRL RPDPEFPPAQ LMCVLFGKLH QALVAQGGDR IGVSFPDLDE DATA SEQUENCE SRSRLGERLR IHASADDLRA LLARPWLEGL RDHLQFGEPA VVPHPTPYRQ DATA SEQUENCE VSRVQAKSNP ERLRRRLMRR HDLSEEEARK RIPDTVARTL DLPFVTLRSQ DATA SEQUENCE STGQHFRLFI RHGPLQVTAE EGGFTCYGLS KGGFVPWF 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.781 174.700 0.135 0.000 1.109 0 T CA 0.000 62.160 62.100 0.100 0.000 1.349 0 T CB 0.000 68.921 68.868 0.088 0.000 0.612 1 M N 3.723 123.419 119.600 0.160 0.000 3.422 1 M HA 0.286 4.767 4.480 0.000 0.000 0.248 1 M C -0.246 176.203 176.300 0.247 0.000 1.433 1 M CA -0.008 55.407 55.300 0.190 0.000 1.592 1 M CB 0.277 32.980 32.600 0.172 0.000 1.078 1 M HN 0.415 nan 8.290 nan 0.000 0.578 2 D N -1.882 118.674 120.400 0.259 0.000 2.395 2 D HA 0.079 4.720 4.640 0.000 0.000 0.213 2 D C -0.044 176.368 176.300 0.186 0.000 1.110 2 D CA 0.107 54.239 54.000 0.220 0.000 0.835 2 D CB 0.057 40.949 40.800 0.154 0.000 0.965 2 D HN 0.331 nan 8.370 nan 0.000 0.505 3 H N -0.562 118.622 119.070 0.191 0.000 2.771 3 H HA 0.619 5.176 4.556 0.001 0.000 0.367 3 H C -0.975 174.523 175.328 0.282 0.000 1.172 3 H CA -0.808 55.358 56.048 0.197 0.000 1.186 3 H CB 1.500 31.317 29.762 0.091 0.000 1.790 3 H HN 0.092 nan 8.280 nan 0.000 0.556 4 Y N -0.030 120.362 120.300 0.153 0.000 2.638 4 Y HA 0.613 5.163 4.550 -0.000 0.000 0.335 4 Y C -2.369 173.551 175.900 0.034 0.000 1.155 4 Y CA -1.397 56.727 58.100 0.039 0.000 1.046 4 Y CB 1.240 39.704 38.460 0.007 0.000 1.303 4 Y HN 0.571 nan 8.280 nan 0.000 0.460 5 L N 2.522 123.695 121.223 -0.083 0.000 2.436 5 L HA 0.601 4.941 4.340 0.000 0.000 0.268 5 L C -1.836 175.033 176.870 -0.002 0.000 0.974 5 L CA -0.332 54.416 54.840 -0.154 0.000 0.826 5 L CB 1.970 43.980 42.059 -0.082 0.000 1.291 5 L HN 0.757 nan 8.230 nan 0.000 0.406 6 D N 5.137 125.555 120.400 0.030 0.000 2.198 6 D HA 0.519 5.159 4.640 0.000 0.000 0.245 6 D C -0.542 175.806 176.300 0.080 0.000 1.079 6 D CA 0.437 54.489 54.000 0.087 0.000 0.854 6 D CB 1.758 42.642 40.800 0.141 0.000 1.148 6 D HN 0.423 nan 8.370 nan 0.000 0.456 7 I N 2.096 122.703 120.570 0.061 0.000 2.389 7 I HA 0.333 4.503 4.170 0.000 0.000 0.288 7 I C 0.210 176.396 176.117 0.114 0.000 0.999 7 I CA -0.769 60.590 61.300 0.099 0.000 1.129 7 I CB 1.738 39.749 38.000 0.019 0.000 1.288 7 I HN -0.009 nan 8.210 nan 0.000 0.444 8 R N 6.941 127.527 120.500 0.144 0.000 2.514 8 R HA 0.601 4.942 4.340 0.000 0.000 0.301 8 R C -1.221 175.152 176.300 0.122 0.000 0.962 8 R CA -0.707 55.461 56.100 0.112 0.000 0.882 8 R CB 1.302 31.655 30.300 0.088 0.000 1.143 8 R HN 0.607 nan 8.270 nan 0.000 0.452 9 L N 5.115 126.404 121.223 0.110 0.000 2.410 9 L HA 0.283 4.623 4.340 0.000 0.000 0.273 9 L C 0.608 177.539 176.870 0.101 0.000 1.152 9 L CA -0.102 54.806 54.840 0.113 0.000 0.855 9 L CB 0.542 42.659 42.059 0.097 0.000 1.129 9 L HN 0.538 nan 8.230 nan 0.000 0.463 10 R N 4.072 124.642 120.500 0.117 0.000 2.438 10 R HA 0.255 4.595 4.340 0.000 0.000 0.287 10 R C -2.133 174.233 176.300 0.110 0.000 1.077 10 R CA -1.671 54.488 56.100 0.098 0.000 1.034 10 R CB 0.053 30.405 30.300 0.088 0.000 0.993 10 R HN 0.400 nan 8.270 nan 0.000 0.459 11 P HA -0.048 nan 4.420 nan 0.000 0.268 11 P C -0.983 176.378 177.300 0.103 0.000 1.205 11 P CA 0.293 63.440 63.100 0.078 0.000 0.771 11 P CB 0.768 32.498 31.700 0.051 0.000 0.858 12 D N 3.273 123.744 120.400 0.118 0.000 2.787 12 D HA 0.188 4.828 4.640 0.000 0.000 0.246 12 D C -1.734 174.618 176.300 0.087 0.000 1.150 12 D CA -1.903 52.185 54.000 0.146 0.000 0.864 12 D CB 2.484 43.440 40.800 0.260 0.000 1.481 12 D HN 0.141 nan 8.370 nan 0.000 0.509 13 P HA 0.051 nan 4.420 nan 0.000 0.236 13 P C 0.717 177.989 177.300 -0.048 0.000 1.177 13 P CA 0.499 63.602 63.100 0.005 0.000 0.773 13 P CB 0.823 32.523 31.700 -0.000 0.000 0.878 14 E N -1.072 119.079 120.200 -0.082 0.000 2.206 14 E HA 0.081 4.431 4.350 0.000 0.000 0.195 14 E C -0.263 176.058 176.600 -0.465 0.000 0.935 14 E CA 0.153 56.368 56.400 -0.308 0.000 0.875 14 E CB 0.232 29.671 29.700 -0.434 0.000 0.841 14 E HN 0.070 nan 8.360 nan 0.000 0.477 15 F N 2.195 122.156 119.950 0.018 0.000 2.458 15 F HA 0.415 4.942 4.527 0.000 0.000 0.336 15 F C -2.087 173.707 175.800 -0.010 0.000 1.114 15 F CA -2.842 55.154 58.000 -0.007 0.000 0.987 15 F CB 1.384 40.362 39.000 -0.036 0.000 1.130 15 F HN -0.067 nan 8.300 nan 0.000 0.458 16 P HA 0.181 nan 4.420 nan 0.000 0.274 16 P C -2.371 174.968 177.300 0.065 0.000 1.237 16 P CA -1.442 61.704 63.100 0.076 0.000 0.793 16 P CB 0.821 32.548 31.700 0.044 0.000 0.977 17 P HA -0.227 nan 4.420 nan 0.000 0.216 17 P C 1.549 178.849 177.300 0.001 0.000 1.154 17 P CA 2.338 65.453 63.100 0.025 0.000 0.865 17 P CB -0.523 31.187 31.700 0.016 0.000 0.789 18 A N -0.463 122.342 122.820 -0.025 0.000 1.917 18 A HA -0.312 4.008 4.320 0.000 0.000 0.219 18 A C 2.395 179.957 177.584 -0.037 0.000 1.182 18 A CA 2.080 54.078 52.037 -0.065 0.000 0.633 18 A CB -1.480 17.462 19.000 -0.097 0.000 0.819 18 A HN 0.224 nan 8.150 nan 0.000 0.448 19 Q N -0.635 119.162 119.800 -0.005 0.000 2.119 19 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 19 Q C 1.976 177.939 176.000 -0.060 0.000 0.972 19 Q CA 1.236 57.032 55.803 -0.013 0.000 0.847 19 Q CB -0.192 28.572 28.738 0.043 0.000 0.903 19 Q HN 0.716 nan 8.270 nan 0.000 0.433 20 L N -0.254 120.932 121.223 -0.062 0.000 2.093 20 L HA -0.153 4.187 4.340 0.000 0.000 0.208 20 L C 2.471 179.339 176.870 -0.004 0.000 1.085 20 L CA 0.590 55.372 54.840 -0.097 0.000 0.755 20 L CB -0.332 41.673 42.059 -0.090 0.000 0.904 20 L HN 0.375 nan 8.230 nan 0.000 0.435 21 M N -0.212 119.404 119.600 0.028 0.000 2.159 21 M HA -0.183 4.297 4.480 0.000 0.000 0.263 21 M C 2.351 178.721 176.300 0.116 0.000 1.063 21 M CA 1.753 57.107 55.300 0.089 0.000 1.110 21 M CB -0.593 32.041 32.600 0.056 0.000 1.374 21 M HN 0.238 nan 8.290 nan 0.000 0.411 22 C N -1.231 118.098 119.300 0.049 0.000 2.413 22 C HA -0.132 4.328 4.460 0.000 0.000 0.276 22 C C 2.680 177.739 174.990 0.115 0.000 1.248 22 C CA 1.084 60.143 59.018 0.068 0.000 1.742 22 C CB -1.324 26.426 27.740 0.015 0.000 2.017 22 C HN 0.469 nan 8.230 nan 0.000 0.481 23 V N 0.786 120.737 119.914 0.062 0.000 2.307 23 V HA -0.176 3.944 4.120 0.000 0.000 0.245 23 V C 2.373 178.548 176.094 0.136 0.000 1.045 23 V CA 1.941 64.278 62.300 0.061 0.000 1.024 23 V CB -0.807 31.001 31.823 -0.026 0.000 0.651 23 V HN 0.511 nan 8.190 nan 0.000 0.449 24 L N -0.365 120.955 121.223 0.163 0.000 2.017 24 L HA -0.159 4.181 4.340 0.000 0.000 0.208 24 L C 2.141 179.197 176.870 0.310 0.000 1.073 24 L CA 2.100 57.080 54.840 0.233 0.000 0.745 24 L CB -0.873 41.320 42.059 0.224 0.000 0.894 24 L HN 0.300 nan 8.230 nan 0.000 0.432 25 F N 0.297 120.349 119.950 0.169 0.000 2.234 25 F HA 0.045 4.573 4.527 0.000 0.000 0.299 25 F C 2.181 178.102 175.800 0.201 0.000 1.087 25 F CA 1.338 59.455 58.000 0.195 0.000 1.340 25 F CB -0.743 38.381 39.000 0.207 0.000 1.031 25 F HN 0.158 nan 8.300 nan 0.000 0.500 26 G N 0.002 108.950 108.800 0.246 0.000 2.408 26 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 26 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 26 G C 1.796 176.762 174.900 0.110 0.000 1.150 26 G CA 0.379 45.585 45.100 0.177 0.000 0.776 26 G HN 0.112 nan 8.290 nan 0.000 0.542 27 K N 0.083 120.566 120.400 0.138 0.000 2.097 27 K HA 0.017 4.338 4.320 0.000 0.000 0.206 27 K C 2.364 178.979 176.600 0.025 0.000 1.049 27 K CA 0.561 56.951 56.287 0.171 0.000 0.933 27 K CB -0.755 31.940 32.500 0.325 0.000 0.717 27 K HN 0.362 nan 8.250 nan 0.000 0.442 28 L N 0.921 122.088 121.223 -0.094 0.000 2.017 28 L HA -0.203 4.138 4.340 0.000 0.000 0.208 28 L C 2.458 178.998 176.870 -0.550 0.000 1.073 28 L CA 2.049 56.536 54.840 -0.589 0.000 0.745 28 L CB -0.863 40.933 42.059 -0.438 0.000 0.894 28 L HN 0.299 nan 8.230 nan 0.000 0.432 29 H N -0.469 118.292 119.070 -0.515 0.000 2.319 29 H HA -0.217 4.339 4.556 0.000 0.000 0.297 29 H C 2.193 177.257 175.328 -0.440 0.000 1.097 29 H CA 2.494 58.192 56.048 -0.584 0.000 1.285 29 H CB -0.176 29.190 29.762 -0.661 0.000 1.368 29 H HN 0.553 nan 8.280 nan 0.000 0.495 30 Q N -0.387 119.149 119.800 -0.441 0.000 2.096 30 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 30 Q C 2.578 178.342 176.000 -0.393 0.000 0.982 30 Q CA 1.445 57.014 55.803 -0.390 0.000 0.850 30 Q CB -0.214 28.436 28.738 -0.147 0.000 0.901 30 Q HN 0.647 nan 8.270 nan 0.000 0.422 31 A N 0.721 123.272 122.820 -0.449 0.000 1.898 31 A HA -0.124 4.196 4.320 0.000 0.000 0.216 31 A C 2.058 179.357 177.584 -0.474 0.000 1.181 31 A CA 0.937 52.666 52.037 -0.514 0.000 0.620 31 A CB -0.575 17.799 19.000 -1.043 0.000 0.819 31 A HN 0.272 nan 8.150 nan 0.000 0.442 32 L N -0.515 120.397 121.223 -0.518 0.000 2.046 32 L HA -0.156 4.184 4.340 0.000 0.000 0.208 32 L C 2.532 179.204 176.870 -0.330 0.000 1.077 32 L CA 1.043 55.647 54.840 -0.392 0.000 0.747 32 L CB -0.628 41.214 42.059 -0.362 0.000 0.896 32 L HN 0.245 nan 8.230 nan 0.000 0.432 33 V N 0.208 119.865 119.914 -0.428 0.000 2.295 33 V HA -0.310 3.811 4.120 0.000 0.000 0.246 33 V C 2.770 178.727 176.094 -0.229 0.000 1.049 33 V CA 1.918 64.012 62.300 -0.343 0.000 1.024 33 V CB -0.868 30.688 31.823 -0.446 0.000 0.648 33 V HN 0.488 nan 8.190 nan 0.000 0.447 34 A N -0.561 122.122 122.820 -0.229 0.000 1.877 34 A HA -0.309 4.011 4.320 0.000 0.000 0.216 34 A C 2.235 179.742 177.584 -0.128 0.000 1.186 34 A CA 2.137 54.082 52.037 -0.153 0.000 0.620 34 A CB -0.564 18.355 19.000 -0.135 0.000 0.822 34 A HN 0.606 nan 8.150 nan 0.000 0.443 35 Q N -0.945 118.763 119.800 -0.154 0.000 2.224 35 Q HA 0.253 4.593 4.340 0.000 0.000 0.203 35 Q C 0.996 176.938 176.000 -0.097 0.000 0.970 35 Q CA 0.945 56.677 55.803 -0.119 0.000 0.865 35 Q CB -0.434 28.219 28.738 -0.142 0.000 0.922 35 Q HN 0.985 nan 8.270 nan 0.000 0.445 36 G N -1.025 107.709 108.800 -0.110 0.000 2.894 36 G HA2 0.089 4.049 3.960 0.000 0.000 0.247 36 G HA3 0.089 4.049 3.960 0.000 0.000 0.247 36 G C 0.263 175.127 174.900 -0.060 0.000 1.442 36 G CA -0.374 44.678 45.100 -0.079 0.000 0.897 36 G HN 1.273 nan 8.290 nan 0.000 0.550 37 G N -1.201 107.579 108.800 -0.032 0.000 2.663 37 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 37 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 37 G C -0.190 174.719 174.900 0.015 0.000 1.288 37 G CA 0.655 45.750 45.100 -0.008 0.000 0.836 37 G HN 2.619 nan 8.290 nan 0.000 0.584 38 D N -1.694 118.740 120.400 0.057 0.000 2.865 38 D HA 0.215 4.855 4.640 0.000 0.000 0.347 38 D C 0.950 177.384 176.300 0.224 0.000 1.498 38 D CA -0.419 53.655 54.000 0.124 0.000 0.787 38 D CB -0.067 40.796 40.800 0.105 0.000 1.190 38 D HN 0.590 nan 8.370 nan 0.000 0.445 39 R N 0.131 120.711 120.500 0.134 0.000 2.577 39 R HA 0.438 4.778 4.340 0.000 0.000 0.344 39 R C -0.019 176.242 176.300 -0.064 0.000 1.037 39 R CA -0.192 55.980 56.100 0.120 0.000 1.102 39 R CB 1.054 31.400 30.300 0.075 0.000 1.313 39 R HN 0.164 nan 8.270 nan 0.000 0.561 40 I N 0.578 121.065 120.570 -0.138 0.000 2.436 40 I HA 0.437 4.607 4.170 0.000 0.000 0.289 40 I C 0.187 176.050 176.117 -0.423 0.000 1.010 40 I CA -0.847 60.305 61.300 -0.246 0.000 1.098 40 I CB 2.105 40.017 38.000 -0.145 0.000 1.266 40 I HN 0.032 nan 8.210 nan 0.000 0.434 41 G N 4.773 113.225 108.800 -0.580 0.000 2.600 41 G HA2 0.770 4.731 3.960 0.000 0.000 0.303 41 G HA3 0.770 4.731 3.960 0.000 0.000 0.303 41 G C -0.900 174.000 174.900 0.001 0.000 1.253 41 G CA -0.589 44.205 45.100 -0.510 0.000 0.974 41 G HN 0.495 nan 8.290 nan 0.000 0.483 42 V N -1.684 118.323 119.914 0.154 0.000 2.960 42 V HA 0.965 5.086 4.120 0.000 0.000 0.315 42 V C -0.049 176.194 176.094 0.249 0.000 1.087 42 V CA -0.378 62.040 62.300 0.196 0.000 0.982 42 V CB 1.351 33.248 31.823 0.124 0.000 1.039 42 V HN 1.439 nan 8.190 nan 0.000 0.437 43 S N 1.130 116.945 115.700 0.192 0.000 2.651 43 S HA 0.832 5.302 4.470 0.000 0.000 0.279 43 S C -1.345 173.270 174.600 0.024 0.000 1.148 43 S CA -0.625 57.765 58.200 0.316 0.000 0.837 43 S CB 1.877 65.423 63.200 0.577 0.000 1.138 43 S HN 0.731 nan 8.310 nan 0.000 0.478 44 F N 1.287 121.589 119.950 0.588 0.000 2.359 44 F HA 0.466 4.993 4.527 -0.000 0.000 0.370 44 F C -2.143 173.773 175.800 0.193 0.000 1.077 44 F CA -2.015 56.161 58.000 0.293 0.000 1.136 44 F CB 1.822 40.968 39.000 0.243 0.000 1.387 44 F HN 0.387 nan 8.300 nan 0.000 0.468 45 P HA -0.088 nan 4.420 nan 0.000 0.223 45 P C 0.532 177.800 177.300 -0.053 0.000 1.151 45 P CA 1.208 64.173 63.100 -0.225 0.000 0.787 45 P CB 0.325 31.772 31.700 -0.422 0.000 0.788 46 D N -0.804 119.627 120.400 0.052 0.000 2.358 46 D HA 0.069 4.710 4.640 0.000 0.000 0.224 46 D C 0.603 176.949 176.300 0.077 0.000 1.123 46 D CA -0.322 53.710 54.000 0.053 0.000 0.833 46 D CB -0.381 40.441 40.800 0.038 0.000 0.946 46 D HN 0.093 nan 8.370 nan 0.000 0.505 47 L N 1.704 122.994 121.223 0.113 0.000 2.628 47 L HA -0.058 4.282 4.340 0.000 0.000 0.292 47 L C 0.077 176.952 176.870 0.009 0.000 1.250 47 L CA 0.738 55.586 54.840 0.013 0.000 0.892 47 L CB 0.477 42.453 42.059 -0.138 0.000 1.138 47 L HN -0.187 nan 8.230 nan 0.000 0.502 48 D N 3.855 124.238 120.400 -0.027 0.000 2.438 48 D HA 0.157 4.797 4.640 0.000 0.000 0.257 48 D C 0.607 176.887 176.300 -0.034 0.000 1.148 48 D CA -0.233 53.755 54.000 -0.018 0.000 0.902 48 D CB 0.696 41.486 40.800 -0.017 0.000 1.062 48 D HN 0.736 nan 8.370 nan 0.000 0.518 49 E N 0.714 120.893 120.200 -0.036 0.000 2.150 49 E HA -0.150 4.200 4.350 0.000 0.000 0.193 49 E C 1.780 178.370 176.600 -0.017 0.000 0.985 49 E CA 0.940 57.319 56.400 -0.035 0.000 0.814 49 E CB 0.168 29.841 29.700 -0.045 0.000 0.752 49 E HN 0.466 nan 8.360 nan 0.000 0.466 50 S N 1.096 116.789 115.700 -0.012 0.000 2.402 50 S HA -0.075 4.395 4.470 0.000 0.000 0.229 50 S C 1.857 176.454 174.600 -0.004 0.000 1.021 50 S CA 0.659 58.856 58.200 -0.005 0.000 0.974 50 S CB 0.008 63.207 63.200 -0.002 0.000 0.800 50 S HN 0.043 nan 8.310 nan 0.000 0.484 51 R N 1.005 121.499 120.500 -0.010 0.000 2.393 51 R HA 0.415 4.755 4.340 0.000 0.000 0.244 51 R C 0.234 176.523 176.300 -0.019 0.000 0.920 51 R CA 0.380 56.474 56.100 -0.011 0.000 1.076 51 R CB -0.100 30.190 30.300 -0.016 0.000 1.119 51 R HN 0.328 nan 8.270 nan 0.000 0.524 52 S N 1.251 116.941 115.700 -0.017 0.000 3.550 52 S HA -0.222 4.248 4.470 0.000 0.000 0.372 52 S C -0.322 174.223 174.600 -0.091 0.000 0.966 52 S CA 0.891 59.077 58.200 -0.022 0.000 1.229 52 S CB -1.011 62.210 63.200 0.036 0.000 0.917 52 S HN 0.384 nan 8.310 nan 0.000 0.496 53 R N -0.251 120.187 120.500 -0.103 0.000 2.670 53 R HA 0.515 4.855 4.340 0.000 0.000 0.289 53 R C 1.061 177.270 176.300 -0.151 0.000 0.965 53 R CA -0.891 55.120 56.100 -0.148 0.000 0.899 53 R CB 0.781 31.021 30.300 -0.100 0.000 1.173 53 R HN 0.160 nan 8.270 nan 0.000 0.456 54 L N 1.444 122.537 121.223 -0.217 0.000 2.240 54 L HA 0.114 4.455 4.340 0.000 0.000 0.211 54 L C 1.105 177.963 176.870 -0.020 0.000 1.106 54 L CA 1.003 55.714 54.840 -0.216 0.000 0.793 54 L CB -0.338 41.433 42.059 -0.479 0.000 0.927 54 L HN 1.043 nan 8.230 nan 0.000 0.446 55 G N 0.543 109.330 108.800 -0.021 0.000 2.728 55 G HA2 -0.246 3.715 3.960 0.000 0.000 0.294 55 G HA3 -0.246 3.715 3.960 0.000 0.000 0.294 55 G C -0.091 174.854 174.900 0.074 0.000 1.342 55 G CA -0.255 44.867 45.100 0.036 0.000 0.866 55 G HN 0.307 nan 8.290 nan 0.000 0.534 56 E N -0.391 119.856 120.200 0.079 0.000 2.558 56 E HA 0.272 4.622 4.350 0.000 0.000 0.205 56 E C 0.789 177.452 176.600 0.106 0.000 1.006 56 E CA -0.180 56.273 56.400 0.088 0.000 0.961 56 E CB 0.739 30.476 29.700 0.061 0.000 1.044 56 E HN 0.486 nan 8.360 nan 0.000 0.465 57 R N 1.442 122.016 120.500 0.123 0.000 2.534 57 R HA 0.423 4.763 4.340 0.000 0.000 0.301 57 R C -1.639 174.710 176.300 0.083 0.000 0.961 57 R CA -0.833 55.321 56.100 0.090 0.000 0.871 57 R CB 0.908 31.232 30.300 0.040 0.000 1.170 57 R HN -0.019 nan 8.270 nan 0.000 0.446 58 L N 4.158 125.395 121.223 0.023 0.000 2.305 58 L HA 0.522 4.862 4.340 0.000 0.000 0.284 58 L C -0.787 176.011 176.870 -0.120 0.000 1.013 58 L CA -0.285 54.472 54.840 -0.137 0.000 0.819 58 L CB 1.287 43.334 42.059 -0.019 0.000 1.227 58 L HN 0.619 nan 8.230 nan 0.000 0.417 59 R N 5.489 125.869 120.500 -0.200 0.000 2.294 59 R HA 0.625 4.965 4.340 0.000 0.000 0.319 59 R C -1.183 174.993 176.300 -0.207 0.000 0.984 59 R CA -0.516 55.475 56.100 -0.182 0.000 0.861 59 R CB 0.785 30.920 30.300 -0.274 0.000 1.104 59 R HN 0.756 nan 8.270 nan 0.000 0.451 60 I N 4.555 125.029 120.570 -0.161 0.000 2.359 60 I HA 0.277 4.447 4.170 0.000 0.000 0.294 60 I C -0.055 175.967 176.117 -0.158 0.000 0.987 60 I CA -0.694 60.540 61.300 -0.109 0.000 1.225 60 I CB 1.329 39.311 38.000 -0.030 0.000 1.366 60 I HN 0.500 nan 8.210 nan 0.000 0.466 61 H N 5.225 124.302 119.070 0.013 0.000 2.489 61 H HA 0.837 5.393 4.556 0.000 0.000 0.343 61 H C -0.579 174.730 175.328 -0.031 0.000 1.086 61 H CA -0.644 55.431 56.048 0.047 0.000 1.198 61 H CB 2.124 31.891 29.762 0.009 0.000 1.490 61 H HN 0.770 nan 8.280 nan 0.000 0.504 62 A N 1.818 124.733 122.820 0.158 0.000 2.544 62 A HA 0.365 4.686 4.320 0.000 0.000 0.291 62 A C -0.356 177.303 177.584 0.125 0.000 1.055 62 A CA -0.472 51.610 52.037 0.076 0.000 0.651 62 A CB 0.559 19.568 19.000 0.015 0.000 1.296 62 A HN 0.674 nan 8.150 nan 0.000 0.431 63 S N 0.341 116.086 115.700 0.074 0.000 2.589 63 S HA 0.489 4.960 4.470 0.000 0.000 0.265 63 S C 1.461 176.026 174.600 -0.058 0.000 1.342 63 S CA 0.344 58.580 58.200 0.059 0.000 1.005 63 S CB 0.984 64.203 63.200 0.031 0.000 0.909 63 S HN 2.253 nan 8.310 nan 0.000 0.555 64 A N 1.293 123.960 122.820 -0.255 0.000 1.892 64 A HA -0.145 4.175 4.320 0.000 0.000 0.218 64 A C 1.874 179.317 177.584 -0.234 0.000 1.188 64 A CA 1.942 53.643 52.037 -0.559 0.000 0.631 64 A CB -1.243 17.330 19.000 -0.712 0.000 0.822 64 A HN 0.903 nan 8.150 nan 0.000 0.447 65 D N 0.078 120.397 120.400 -0.135 0.000 2.084 65 D HA -0.126 4.515 4.640 0.000 0.000 0.194 65 D C 1.451 177.718 176.300 -0.055 0.000 0.990 65 D CA 1.527 55.481 54.000 -0.076 0.000 0.826 65 D CB -0.494 40.278 40.800 -0.047 0.000 0.971 65 D HN 0.378 nan 8.370 nan 0.000 0.453 66 D N 0.109 120.483 120.400 -0.044 0.000 2.144 66 D HA -0.115 4.525 4.640 0.000 0.000 0.199 66 D C 2.121 178.400 176.300 -0.034 0.000 0.984 66 D CA 0.256 54.236 54.000 -0.034 0.000 0.834 66 D CB -0.266 40.519 40.800 -0.025 0.000 0.955 66 D HN 0.101 nan 8.370 nan 0.000 0.465 67 L N 1.002 122.204 121.223 -0.034 0.000 2.027 67 L HA -0.073 4.268 4.340 0.000 0.000 0.206 67 L C 2.296 179.160 176.870 -0.011 0.000 1.074 67 L CA 1.553 56.383 54.840 -0.016 0.000 0.745 67 L CB -0.490 41.566 42.059 -0.004 0.000 0.898 67 L HN -0.134 nan 8.230 nan 0.000 0.433 68 R N -0.626 119.853 120.500 -0.035 0.000 2.083 68 R HA -0.190 4.151 4.340 0.000 0.000 0.237 68 R C 2.146 178.447 176.300 0.001 0.000 1.137 68 R CA 1.584 57.671 56.100 -0.021 0.000 0.951 68 R CB -0.403 29.873 30.300 -0.040 0.000 0.851 68 R HN 0.475 nan 8.270 nan 0.000 0.434 69 A N 1.068 123.882 122.820 -0.009 0.000 1.902 69 A HA -0.178 4.142 4.320 0.000 0.000 0.217 69 A C 2.064 179.660 177.584 0.019 0.000 1.181 69 A CA 1.427 53.463 52.037 -0.002 0.000 0.623 69 A CB -0.636 18.353 19.000 -0.018 0.000 0.818 69 A HN 0.422 nan 8.150 nan 0.000 0.443 70 L N -0.329 120.904 121.223 0.017 0.000 2.046 70 L HA -0.050 4.291 4.340 0.000 0.000 0.208 70 L C 2.086 179.100 176.870 0.239 0.000 1.077 70 L CA 1.677 56.543 54.840 0.044 0.000 0.747 70 L CB -0.362 41.682 42.059 -0.025 0.000 0.896 70 L HN 0.383 nan 8.230 nan 0.000 0.432 71 L N -0.618 120.712 121.223 0.177 0.000 2.395 71 L HA 0.016 4.356 4.340 0.000 0.000 0.218 71 L C 2.481 179.409 176.870 0.097 0.000 1.130 71 L CA 0.616 55.551 54.840 0.158 0.000 0.826 71 L CB -0.804 41.293 42.059 0.062 0.000 0.941 71 L HN 0.343 nan 8.230 nan 0.000 0.451 72 A N 0.221 123.092 122.820 0.085 0.000 2.119 72 A HA -0.028 4.292 4.320 0.000 0.000 0.217 72 A C 1.201 178.828 177.584 0.073 0.000 1.153 72 A CA 0.398 52.469 52.037 0.056 0.000 0.692 72 A CB -0.227 18.793 19.000 0.033 0.000 0.799 72 A HN 0.296 nan 8.150 nan 0.000 0.458 73 R N 0.261 120.844 120.500 0.139 0.000 2.459 73 R HA 0.327 4.668 4.340 0.000 0.000 0.281 73 R C -2.351 174.056 176.300 0.178 0.000 1.050 73 R CA -1.673 54.529 56.100 0.171 0.000 1.055 73 R CB 0.401 30.831 30.300 0.216 0.000 1.045 73 R HN 0.076 nan 8.270 nan 0.000 0.495 74 P HA 0.016 nan 4.420 nan 0.000 0.214 74 P C 0.050 177.375 177.300 0.041 0.000 1.807 74 P CA -0.152 62.959 63.100 0.018 0.000 0.921 74 P CB -0.169 31.543 31.700 0.020 0.000 1.835 75 W N -0.143 121.136 121.300 -0.035 0.000 3.180 75 W HA 0.168 4.829 4.660 0.000 0.000 0.254 75 W C 0.077 176.580 176.519 -0.028 0.000 1.318 75 W CA -0.173 57.148 57.345 -0.041 0.000 1.608 75 W CB -0.964 28.455 29.460 -0.068 0.000 1.124 75 W HN -0.040 nan 8.180 nan 0.000 0.694 76 L N 0.621 121.521 121.223 -0.538 0.000 2.616 76 L HA 0.050 4.390 4.340 0.000 0.000 0.229 76 L C 2.489 179.263 176.870 -0.160 0.000 1.110 76 L CA 0.273 54.831 54.840 -0.470 0.000 0.884 76 L CB -0.306 41.310 42.059 -0.740 0.000 1.115 76 L HN -0.154 nan 8.230 nan 0.000 0.481 77 E N 1.679 121.816 120.200 -0.106 0.000 2.068 77 E HA -0.236 4.114 4.350 0.000 0.000 0.207 77 E C 1.924 178.518 176.600 -0.010 0.000 1.032 77 E CA 1.893 58.268 56.400 -0.041 0.000 0.839 77 E CB -0.426 29.263 29.700 -0.019 0.000 0.758 77 E HN 0.314 nan 8.360 nan 0.000 0.457 78 G N -0.846 107.960 108.800 0.010 0.000 3.094 78 G HA2 0.049 4.009 3.960 0.000 0.000 0.208 78 G HA3 0.049 4.009 3.960 0.000 0.000 0.208 78 G C 1.008 175.944 174.900 0.060 0.000 1.189 78 G CA 0.180 45.300 45.100 0.033 0.000 0.856 78 G HN 0.315 nan 8.290 nan 0.000 0.510 79 L N -2.143 119.110 121.223 0.050 0.000 3.467 79 L HA 0.180 4.520 4.340 0.000 0.000 0.315 79 L C 2.948 179.875 176.870 0.095 0.000 1.184 79 L CA 0.494 55.396 54.840 0.105 0.000 1.124 79 L CB 0.161 42.267 42.059 0.077 0.000 1.585 79 L HN 0.221 nan 8.230 nan 0.000 0.617 80 R N 0.121 120.648 120.500 0.044 0.000 2.117 80 R HA -0.236 4.104 4.340 0.000 0.000 0.243 80 R C 1.403 177.697 176.300 -0.010 0.000 1.143 80 R CA 2.248 58.377 56.100 0.049 0.000 0.968 80 R CB -1.416 28.887 30.300 0.005 0.000 0.863 80 R HN 0.319 nan 8.270 nan 0.000 0.444 81 D N -0.223 120.136 120.400 -0.069 0.000 2.190 81 D HA -0.122 4.518 4.640 0.000 0.000 0.200 81 D C 1.178 177.344 176.300 -0.224 0.000 0.992 81 D CA 1.242 55.132 54.000 -0.184 0.000 0.854 81 D CB -0.143 40.484 40.800 -0.288 0.000 0.936 81 D HN 0.705 nan 8.370 nan 0.000 0.462 82 H N -1.003 118.084 119.070 0.029 0.000 2.586 82 H HA 0.289 4.845 4.556 0.000 0.000 0.273 82 H C 0.406 175.770 175.328 0.059 0.000 0.997 82 H CA 0.083 56.157 56.048 0.043 0.000 1.177 82 H CB 1.111 30.897 29.762 0.041 0.000 1.471 82 H HN 0.088 nan 8.280 nan 0.000 0.538 83 L N 0.751 122.070 121.223 0.161 0.000 2.354 83 L HA 0.398 4.739 4.340 0.000 0.000 0.264 83 L C -0.111 176.823 176.870 0.107 0.000 1.008 83 L CA -0.784 54.170 54.840 0.191 0.000 0.819 83 L CB 2.870 45.110 42.059 0.302 0.000 1.339 83 L HN -0.057 nan 8.230 nan 0.000 0.420 84 Q N 2.851 122.729 119.800 0.131 0.000 2.310 84 Q HA 0.635 4.975 4.340 0.000 0.000 0.270 84 Q C -1.910 174.169 176.000 0.131 0.000 1.025 84 Q CA -0.563 55.242 55.803 0.002 0.000 0.772 84 Q CB 1.711 30.452 28.738 0.006 0.000 1.253 84 Q HN 0.517 nan 8.270 nan 0.000 0.450 85 F N 0.879 120.809 119.950 -0.033 0.000 2.665 85 F HA 0.786 5.313 4.527 0.000 0.000 0.308 85 F C -0.145 175.627 175.800 -0.046 0.000 1.112 85 F CA -0.708 57.269 58.000 -0.039 0.000 0.972 85 F CB 0.676 39.646 39.000 -0.050 0.000 1.295 85 F HN 0.487 nan 8.300 nan 0.000 0.440 86 G N 0.680 109.550 108.800 0.117 0.000 3.329 86 G HA2 0.494 4.454 3.960 0.000 0.000 0.180 86 G HA3 0.494 4.454 3.960 0.000 0.000 0.180 86 G C -0.749 174.209 174.900 0.096 0.000 1.640 86 G CA -0.383 44.740 45.100 0.038 0.000 1.018 86 G HN 0.614 nan 8.290 nan 0.000 0.581 87 E N 0.657 120.871 120.200 0.023 0.000 2.244 87 E HA 0.374 4.724 4.350 0.000 0.000 0.266 87 E C -2.286 174.278 176.600 -0.060 0.000 0.914 87 E CA -1.580 54.825 56.400 0.008 0.000 0.794 87 E CB 1.843 31.541 29.700 -0.003 0.000 1.210 87 E HN 0.137 nan 8.360 nan 0.000 0.414 88 P HA 0.159 nan 4.420 nan 0.000 0.268 88 P C -1.150 176.087 177.300 -0.105 0.000 1.208 88 P CA -0.011 63.036 63.100 -0.088 0.000 0.777 88 P CB 0.579 32.291 31.700 0.020 0.000 0.875 89 A N 1.577 124.256 122.820 -0.235 0.000 2.566 89 A HA 0.530 4.850 4.320 0.000 0.000 0.292 89 A C -0.840 176.632 177.584 -0.187 0.000 1.112 89 A CA -0.716 51.209 52.037 -0.187 0.000 0.707 89 A CB 1.159 20.014 19.000 -0.242 0.000 1.302 89 A HN 0.274 nan 8.150 nan 0.000 0.409 90 V N 1.751 121.516 119.914 -0.248 0.000 2.614 90 V HA 0.327 4.447 4.120 0.000 0.000 0.291 90 V C 0.907 176.996 176.094 -0.009 0.000 1.049 90 V CA 0.025 62.121 62.300 -0.339 0.000 1.038 90 V CB 0.981 32.637 31.823 -0.279 0.000 0.980 90 V HN 1.079 nan 8.190 nan 0.000 0.481 91 V N 4.706 124.633 119.914 0.022 0.000 2.999 91 V HA 0.313 4.433 4.120 0.000 0.000 0.307 91 V C -1.612 174.322 176.094 -0.267 0.000 1.084 91 V CA -1.235 60.961 62.300 -0.172 0.000 1.155 91 V CB -0.247 31.486 31.823 -0.150 0.000 0.975 91 V HN 0.807 nan 8.190 nan 0.000 0.490 92 P HA 0.353 nan 4.420 nan 0.000 0.272 92 P C -1.032 176.153 177.300 -0.193 0.000 1.240 92 P CA 0.303 63.172 63.100 -0.385 0.000 0.791 92 P CB 0.279 31.656 31.700 -0.538 0.000 0.978 93 H N -2.240 116.722 119.070 -0.181 0.000 3.085 93 H HA 0.620 5.177 4.556 0.002 0.000 0.356 93 H C -2.619 172.669 175.328 -0.067 0.000 1.178 93 H CA -1.557 54.427 56.048 -0.106 0.000 1.214 93 H CB -0.348 29.383 29.762 -0.052 0.000 1.881 93 H HN 0.261 nan 8.280 nan 0.000 0.538 94 P HA 0.386 nan 4.420 nan 0.000 0.276 94 P C -0.714 176.570 177.300 -0.026 0.000 1.244 94 P CA -0.467 62.676 63.100 0.071 0.000 0.801 94 P CB 1.531 33.278 31.700 0.079 0.000 1.006 95 T N -2.683 111.824 114.554 -0.079 0.000 2.896 95 T HA 0.582 4.932 4.350 0.000 0.000 0.297 95 T C -2.854 171.716 174.700 -0.217 0.000 1.108 95 T CA -1.784 60.243 62.100 -0.122 0.000 1.004 95 T CB 1.425 70.209 68.868 -0.141 0.000 1.159 95 T HN 0.255 nan 8.240 nan 0.000 0.499 96 P HA 0.371 nan 4.420 nan 0.000 0.275 96 P C -1.310 175.859 177.300 -0.219 0.000 1.270 96 P CA -0.356 62.736 63.100 -0.014 0.000 0.791 96 P CB 0.276 32.059 31.700 0.138 0.000 1.089 97 Y N -1.322 119.108 120.300 0.216 0.000 2.536 97 Y HA 0.594 5.145 4.550 0.001 0.000 0.347 97 Y C 0.922 177.043 175.900 0.368 0.000 1.000 97 Y CA -0.667 57.605 58.100 0.287 0.000 1.051 97 Y CB 2.258 40.845 38.460 0.211 0.000 1.259 97 Y HN 0.363 nan 8.280 nan 0.000 0.468 98 R N 0.395 121.236 120.500 0.567 0.000 2.734 98 R HA 0.530 4.870 4.340 0.000 0.000 0.271 98 R C -1.788 174.561 176.300 0.082 0.000 1.021 98 R CA -1.162 55.162 56.100 0.373 0.000 0.893 98 R CB 1.681 32.043 30.300 0.105 0.000 1.244 98 R HN 0.709 nan 8.270 nan 0.000 0.464 99 Q N 0.972 120.592 119.800 -0.300 0.000 2.256 99 Q HA 0.386 4.726 4.340 0.000 0.000 0.254 99 Q C -0.830 175.040 176.000 -0.216 0.000 0.916 99 Q CA -0.817 54.711 55.803 -0.459 0.000 0.932 99 Q CB 2.366 30.699 28.738 -0.676 0.000 1.207 99 Q HN 0.342 nan 8.270 nan 0.000 0.426 100 V N 2.618 122.444 119.914 -0.146 0.000 2.313 100 V HA 0.334 4.454 4.120 0.000 0.000 0.278 100 V C -0.455 175.593 176.094 -0.078 0.000 1.017 100 V CA -0.369 61.822 62.300 -0.181 0.000 0.823 100 V CB 1.196 32.928 31.823 -0.152 0.000 1.010 100 V HN 0.697 nan 8.190 nan 0.000 0.443 101 S N 3.870 119.517 115.700 -0.088 0.000 2.566 101 S HA 0.632 5.102 4.470 0.000 0.000 0.298 101 S C -0.216 174.389 174.600 0.009 0.000 1.083 101 S CA -0.845 57.335 58.200 -0.033 0.000 0.978 101 S CB 2.049 65.210 63.200 -0.066 0.000 1.073 101 S HN 0.777 nan 8.310 nan 0.000 0.491 102 R N 1.212 121.735 120.500 0.038 0.000 2.438 102 R HA 0.468 4.809 4.340 0.000 0.000 0.287 102 R C -1.387 174.939 176.300 0.044 0.000 1.077 102 R CA -0.097 56.035 56.100 0.054 0.000 1.034 102 R CB 0.234 30.567 30.300 0.055 0.000 0.993 102 R HN 0.432 nan 8.270 nan 0.000 0.459 103 V N 5.247 125.207 119.914 0.078 0.000 2.448 103 V HA 0.251 4.371 4.120 0.000 0.000 0.295 103 V C -0.457 175.676 176.094 0.065 0.000 1.025 103 V CA -0.706 61.622 62.300 0.047 0.000 0.859 103 V CB 1.648 33.485 31.823 0.022 0.000 0.988 103 V HN 0.811 nan 8.190 nan 0.000 0.431 104 Q N 2.927 122.738 119.800 0.018 0.000 2.282 104 Q HA 0.731 5.071 4.340 0.000 0.000 0.260 104 Q C -0.082 175.884 176.000 -0.056 0.000 0.964 104 Q CA -0.614 55.194 55.803 0.009 0.000 0.880 104 Q CB 2.582 31.325 28.738 0.008 0.000 1.286 104 Q HN 0.850 nan 8.270 nan 0.000 0.445 105 A N 2.948 125.709 122.820 -0.099 0.000 2.425 105 A HA 0.175 4.495 4.320 0.000 0.000 0.242 105 A C 0.118 177.664 177.584 -0.063 0.000 1.077 105 A CA -0.411 51.559 52.037 -0.110 0.000 0.781 105 A CB 0.311 19.222 19.000 -0.149 0.000 1.020 105 A HN 0.487 nan 8.150 nan 0.000 0.494 106 K N 1.590 121.956 120.400 -0.057 0.000 2.485 106 K HA 0.078 4.398 4.320 0.000 0.000 0.277 106 K C 0.472 177.051 176.600 -0.035 0.000 0.990 106 K CA 0.307 56.570 56.287 -0.040 0.000 0.994 106 K CB 0.159 32.637 32.500 -0.037 0.000 0.906 106 K HN 0.667 nan 8.250 nan 0.000 0.488 107 S N 2.792 118.476 115.700 -0.027 0.000 2.558 107 S HA -0.059 4.411 4.470 0.000 0.000 0.293 107 S C 0.704 175.291 174.600 -0.021 0.000 1.292 107 S CA -0.360 57.827 58.200 -0.022 0.000 1.063 107 S CB -0.062 63.128 63.200 -0.018 0.000 0.831 107 S HN 0.594 nan 8.310 nan 0.000 0.499 108 N N 3.507 122.196 118.700 -0.019 0.000 2.444 108 N HA 0.099 4.839 4.740 0.000 0.000 0.255 108 N C -2.422 173.081 175.510 -0.013 0.000 1.255 108 N CA -1.429 51.610 53.050 -0.018 0.000 0.933 108 N CB 0.086 38.564 38.487 -0.016 0.000 1.143 108 N HN 0.132 nan 8.380 nan 0.000 0.453 109 P HA -0.225 nan 4.420 nan 0.000 0.216 109 P C 1.389 178.685 177.300 -0.006 0.000 1.153 109 P CA 1.910 65.004 63.100 -0.010 0.000 0.858 109 P CB 0.053 31.747 31.700 -0.011 0.000 0.789 110 E N -0.157 120.040 120.200 -0.006 0.000 2.106 110 E HA -0.176 4.174 4.350 0.000 0.000 0.192 110 E C 2.061 178.660 176.600 -0.001 0.000 0.984 110 E CA 0.807 57.205 56.400 -0.003 0.000 0.806 110 E CB -0.587 29.112 29.700 -0.002 0.000 0.750 110 E HN 0.133 nan 8.360 nan 0.000 0.458 111 R N 0.627 121.125 120.500 -0.003 0.000 2.081 111 R HA -0.042 4.298 4.340 0.000 0.000 0.235 111 R C 2.625 178.924 176.300 -0.002 0.000 1.131 111 R CA 1.401 57.499 56.100 -0.004 0.000 0.960 111 R CB -0.457 29.838 30.300 -0.008 0.000 0.856 111 R HN 0.293 nan 8.270 nan 0.000 0.436 112 L N 0.222 121.444 121.223 -0.002 0.000 2.046 112 L HA -0.195 4.146 4.340 0.000 0.000 0.208 112 L C 2.688 179.564 176.870 0.010 0.000 1.077 112 L CA 1.476 56.317 54.840 0.003 0.000 0.747 112 L CB -0.438 41.620 42.059 -0.002 0.000 0.896 112 L HN 0.184 nan 8.230 nan 0.000 0.432 113 R N -0.287 120.216 120.500 0.006 0.000 2.081 113 R HA -0.136 4.204 4.340 0.000 0.000 0.235 113 R C 2.462 178.771 176.300 0.016 0.000 1.131 113 R CA 1.227 57.333 56.100 0.009 0.000 0.960 113 R CB -0.276 30.026 30.300 0.004 0.000 0.856 113 R HN 0.339 nan 8.270 nan 0.000 0.436 114 R N 0.134 120.640 120.500 0.010 0.000 2.091 114 R HA -0.153 4.187 4.340 0.000 0.000 0.238 114 R C 2.407 178.715 176.300 0.015 0.000 1.136 114 R CA 1.476 57.582 56.100 0.011 0.000 0.959 114 R CB -0.270 30.033 30.300 0.005 0.000 0.856 114 R HN 0.182 nan 8.270 nan 0.000 0.437 115 R N 0.703 121.212 120.500 0.015 0.000 2.075 115 R HA -0.122 4.218 4.340 0.000 0.000 0.232 115 R C 2.238 178.565 176.300 0.045 0.000 1.126 115 R CA 1.062 57.173 56.100 0.018 0.000 0.963 115 R CB -0.247 30.061 30.300 0.013 0.000 0.858 115 R HN 0.106 nan 8.270 nan 0.000 0.435 116 L N 0.792 122.058 121.223 0.070 0.000 2.046 116 L HA -0.124 4.217 4.340 0.000 0.000 0.208 116 L C 2.189 179.146 176.870 0.144 0.000 1.077 116 L CA 1.723 56.652 54.840 0.148 0.000 0.747 116 L CB -0.210 41.900 42.059 0.085 0.000 0.896 116 L HN 0.271 nan 8.230 nan 0.000 0.432 117 M N -1.293 118.350 119.600 0.071 0.000 2.108 117 M HA -0.236 4.245 4.480 0.000 0.000 0.261 117 M C 2.383 178.706 176.300 0.039 0.000 1.066 117 M CA 1.793 57.124 55.300 0.053 0.000 1.107 117 M CB -0.337 32.281 32.600 0.029 0.000 1.356 117 M HN 0.167 nan 8.290 nan 0.000 0.406 118 R N -0.474 120.038 120.500 0.020 0.000 2.066 118 R HA -0.057 4.283 4.340 0.000 0.000 0.232 118 R C 2.281 178.556 176.300 -0.041 0.000 1.131 118 R CA 1.219 57.315 56.100 -0.007 0.000 0.955 118 R CB -0.280 30.013 30.300 -0.012 0.000 0.851 118 R HN 0.361 nan 8.270 nan 0.000 0.432 119 R N -0.476 119.984 120.500 -0.067 0.000 2.115 119 R HA -0.046 4.295 4.340 0.000 0.000 0.230 119 R C 1.063 177.109 176.300 -0.423 0.000 1.111 119 R CA 1.010 56.960 56.100 -0.250 0.000 0.976 119 R CB 0.076 30.190 30.300 -0.310 0.000 0.870 119 R HN 0.420 nan 8.270 nan 0.000 0.445 120 H N -1.129 117.938 119.070 -0.005 0.000 2.662 120 H HA 0.059 4.615 4.556 0.000 0.000 0.268 120 H C -0.509 174.817 175.328 -0.004 0.000 1.152 120 H CA -0.279 55.766 56.048 -0.005 0.000 1.072 120 H CB 0.576 30.335 29.762 -0.005 0.000 1.660 120 H HN 0.090 nan 8.280 nan 0.000 0.584 121 D N 1.496 121.934 120.400 0.063 0.000 2.737 121 D HA -0.173 4.467 4.640 0.000 0.000 0.238 121 D C -0.779 175.550 176.300 0.049 0.000 1.157 121 D CA 0.331 54.355 54.000 0.040 0.000 0.694 121 D CB -1.356 39.460 40.800 0.025 0.000 1.021 121 D HN 0.394 nan 8.370 nan 0.000 0.420 122 L N 0.380 121.635 121.223 0.053 0.000 2.330 122 L HA 0.537 4.877 4.340 0.000 0.000 0.271 122 L C 1.235 178.119 176.870 0.024 0.000 1.013 122 L CA -0.886 53.977 54.840 0.038 0.000 0.816 122 L CB 1.794 43.877 42.059 0.041 0.000 1.287 122 L HN 0.226 nan 8.230 nan 0.000 0.435 123 S N -0.133 115.577 115.700 0.015 0.000 2.624 123 S HA 0.176 4.646 4.470 0.000 0.000 0.263 123 S C 0.750 175.356 174.600 0.009 0.000 1.287 123 S CA -0.617 57.589 58.200 0.010 0.000 0.990 123 S CB 1.137 64.341 63.200 0.007 0.000 0.950 123 S HN 0.692 nan 8.310 nan 0.000 0.561 124 E N 0.579 120.783 120.200 0.006 0.000 2.058 124 E HA -0.228 4.123 4.350 0.000 0.000 0.194 124 E C 1.961 178.562 176.600 0.002 0.000 0.997 124 E CA 1.514 57.917 56.400 0.005 0.000 0.801 124 E CB -0.202 29.501 29.700 0.004 0.000 0.746 124 E HN 0.871 nan 8.360 nan 0.000 0.450 125 E N 0.879 121.080 120.200 0.001 0.000 2.077 125 E HA -0.237 4.113 4.350 0.000 0.000 0.193 125 E C 1.873 178.472 176.600 -0.003 0.000 0.989 125 E CA 1.204 57.604 56.400 -0.001 0.000 0.800 125 E CB 0.117 29.816 29.700 -0.001 0.000 0.746 125 E HN 0.243 nan 8.360 nan 0.000 0.452 126 E N 0.008 120.207 120.200 -0.002 0.000 2.051 126 E HA -0.202 4.148 4.350 0.000 0.000 0.192 126 E C 1.996 178.591 176.600 -0.008 0.000 0.991 126 E CA 1.091 57.488 56.400 -0.005 0.000 0.799 126 E CB -0.148 29.552 29.700 -0.001 0.000 0.748 126 E HN 0.339 nan 8.360 nan 0.000 0.449 127 A N 1.219 124.037 122.820 -0.003 0.000 1.933 127 A HA -0.187 4.133 4.320 0.000 0.000 0.218 127 A C 2.416 179.994 177.584 -0.009 0.000 1.175 127 A CA 2.119 54.153 52.037 -0.004 0.000 0.628 127 A CB -0.959 18.044 19.000 0.005 0.000 0.814 127 A HN 0.271 nan 8.150 nan 0.000 0.444 128 R N 0.392 120.888 120.500 -0.007 0.000 2.115 128 R HA -0.071 4.270 4.340 0.000 0.000 0.230 128 R C 2.079 178.372 176.300 -0.011 0.000 1.111 128 R CA 1.902 57.997 56.100 -0.008 0.000 0.976 128 R CB -1.081 29.215 30.300 -0.006 0.000 0.870 128 R HN 0.712 nan 8.270 nan 0.000 0.445 129 K N -0.287 120.105 120.400 -0.013 0.000 2.211 129 K HA -0.013 4.307 4.320 0.000 0.000 0.203 129 K C 2.355 178.943 176.600 -0.020 0.000 1.050 129 K CA 1.180 57.458 56.287 -0.015 0.000 0.945 129 K CB 0.048 32.539 32.500 -0.014 0.000 0.732 129 K HN 0.324 nan 8.250 nan 0.000 0.451 130 R N 0.091 120.576 120.500 -0.024 0.000 2.140 130 R HA 0.175 4.515 4.340 0.000 0.000 0.213 130 R C 0.496 176.779 176.300 -0.028 0.000 1.059 130 R CA 0.639 56.719 56.100 -0.033 0.000 1.000 130 R CB 0.403 30.675 30.300 -0.047 0.000 0.910 130 R HN 0.081 nan 8.270 nan 0.000 0.455 131 I N 2.960 123.517 120.570 -0.021 0.000 2.493 131 I HA 0.252 4.422 4.170 0.000 0.000 0.279 131 I C -2.422 173.687 176.117 -0.014 0.000 1.045 131 I CA -2.266 59.023 61.300 -0.018 0.000 1.106 131 I CB 2.263 40.255 38.000 -0.015 0.000 1.216 131 I HN -0.155 nan 8.210 nan 0.000 0.459 132 P HA 0.185 nan 4.420 nan 0.000 0.276 132 P C -0.898 176.395 177.300 -0.012 0.000 1.244 132 P CA -0.359 62.734 63.100 -0.013 0.000 0.801 132 P CB 1.037 32.729 31.700 -0.013 0.000 1.006 133 D N 0.560 120.953 120.400 -0.011 0.000 2.414 133 D HA 0.229 4.870 4.640 0.000 0.000 0.242 133 D C 0.665 176.957 176.300 -0.013 0.000 1.129 133 D CA 0.837 54.831 54.000 -0.011 0.000 0.885 133 D CB 0.601 41.396 40.800 -0.009 0.000 1.198 133 D HN 0.430 nan 8.370 nan 0.000 0.437 134 T N -2.661 111.884 114.554 -0.014 0.000 2.864 134 T HA 0.511 4.862 4.350 0.000 0.000 0.289 134 T C -0.419 174.271 174.700 -0.017 0.000 1.082 134 T CA -0.914 61.176 62.100 -0.016 0.000 1.009 134 T CB 1.079 69.936 68.868 -0.018 0.000 1.234 134 T HN 0.011 nan 8.240 nan 0.000 0.526 135 V N 1.473 121.376 119.914 -0.018 0.000 2.364 135 V HA 0.664 4.785 4.120 0.000 0.000 0.272 135 V C 0.444 176.523 176.094 -0.026 0.000 1.036 135 V CA -0.579 61.709 62.300 -0.020 0.000 0.880 135 V CB 0.493 32.306 31.823 -0.018 0.000 0.991 135 V HN 1.222 nan 8.190 nan 0.000 0.460 136 A N 6.435 129.237 122.820 -0.031 0.000 2.276 136 A HA 0.697 5.018 4.320 0.000 0.000 0.316 136 A C 0.247 177.802 177.584 -0.047 0.000 1.229 136 A CA -0.818 51.194 52.037 -0.042 0.000 0.851 136 A CB 0.495 19.466 19.000 -0.048 0.000 1.165 136 A HN 0.954 nan 8.150 nan 0.000 0.513 137 R N 1.882 122.350 120.500 -0.052 0.000 2.347 137 R HA 0.545 4.885 4.340 0.000 0.000 0.304 137 R C 0.373 176.623 176.300 -0.083 0.000 1.072 137 R CA 0.395 56.462 56.100 -0.055 0.000 0.980 137 R CB -0.268 30.003 30.300 -0.048 0.000 0.986 137 R HN 0.692 nan 8.270 nan 0.000 0.448 138 T N 3.522 118.027 114.554 -0.081 0.000 2.906 138 T HA 0.093 4.443 4.350 0.000 0.000 0.320 138 T C 0.643 175.239 174.700 -0.173 0.000 1.088 138 T CA -0.187 61.838 62.100 -0.125 0.000 1.120 138 T CB 0.254 69.081 68.868 -0.068 0.000 1.000 138 T HN 0.537 nan 8.240 nan 0.000 0.550 139 L N 2.650 123.669 121.223 -0.339 0.000 2.462 139 L HA 0.094 4.434 4.340 0.000 0.000 0.272 139 L C 0.681 177.450 176.870 -0.169 0.000 1.166 139 L CA -0.343 54.278 54.840 -0.364 0.000 0.880 139 L CB 0.587 42.179 42.059 -0.778 0.000 1.142 139 L HN 0.726 nan 8.230 nan 0.000 0.473 140 D N 5.696 126.051 120.400 -0.075 0.000 2.631 140 D HA 0.385 5.026 4.640 0.000 0.000 0.227 140 D C -0.668 175.659 176.300 0.045 0.000 1.146 140 D CA 0.118 54.123 54.000 0.008 0.000 1.009 140 D CB -0.077 40.722 40.800 -0.002 0.000 1.057 140 D HN 0.274 nan 8.370 nan 0.000 0.509 141 L N 2.127 123.430 121.223 0.133 0.000 2.424 141 L HA 0.486 4.826 4.340 0.000 0.000 0.258 141 L C -2.280 174.779 176.870 0.316 0.000 0.995 141 L CA -1.988 52.968 54.840 0.192 0.000 0.821 141 L CB 2.929 45.108 42.059 0.200 0.000 1.383 141 L HN 0.002 nan 8.230 nan 0.000 0.410 142 P HA 0.306 nan 4.420 nan 0.000 0.274 142 P C -1.374 175.934 177.300 0.014 0.000 1.246 142 P CA -0.028 63.056 63.100 -0.026 0.000 0.795 142 P CB 0.628 32.224 31.700 -0.172 0.000 1.006 143 F N -2.018 117.771 119.950 -0.269 0.000 2.645 143 F HA 0.656 5.183 4.527 0.001 0.000 0.310 143 F C -1.501 174.034 175.800 -0.441 0.000 1.102 143 F CA -1.467 56.255 58.000 -0.464 0.000 0.952 143 F CB 0.691 39.166 39.000 -0.874 0.000 1.326 143 F HN -0.008 nan 8.300 nan 0.000 0.456 144 V N 0.833 120.590 119.914 -0.262 0.000 2.547 144 V HA 0.533 4.653 4.120 0.000 0.000 0.299 144 V C -0.331 175.693 176.094 -0.116 0.000 1.040 144 V CA -0.608 61.545 62.300 -0.245 0.000 0.913 144 V CB 1.901 33.495 31.823 -0.380 0.000 0.992 144 V HN 0.910 nan 8.190 nan 0.000 0.449 145 T N 6.326 120.843 114.554 -0.061 0.000 2.738 145 T HA 0.611 4.961 4.350 0.000 0.000 0.298 145 T C -0.214 174.376 174.700 -0.185 0.000 0.962 145 T CA -0.088 61.946 62.100 -0.110 0.000 0.972 145 T CB 0.193 69.066 68.868 0.008 0.000 0.928 145 T HN 0.320 nan 8.240 nan 0.000 0.474 146 L N 2.444 123.378 121.223 -0.482 0.000 2.298 146 L HA 0.694 5.034 4.340 0.000 0.000 0.268 146 L C 0.415 177.031 176.870 -0.423 0.000 1.010 146 L CA -1.301 53.247 54.840 -0.487 0.000 0.812 146 L CB 1.555 43.168 42.059 -0.743 0.000 1.331 146 L HN 0.383 nan 8.230 nan 0.000 0.450 147 R N 0.459 120.813 120.500 -0.244 0.000 2.480 147 R HA 0.334 4.674 4.340 0.000 0.000 0.306 147 R C -0.854 175.444 176.300 -0.003 0.000 0.958 147 R CA -0.326 55.605 56.100 -0.281 0.000 0.861 147 R CB 1.956 32.020 30.300 -0.393 0.000 1.171 147 R HN 0.658 nan 8.270 nan 0.000 0.445 148 S N 2.089 117.857 115.700 0.113 0.000 2.531 148 S HA -0.030 4.440 4.470 0.000 0.000 0.279 148 S C 0.833 175.475 174.600 0.069 0.000 1.305 148 S CA -0.164 58.135 58.200 0.165 0.000 1.058 148 S CB 1.431 64.712 63.200 0.134 0.000 0.899 148 S HN 0.745 nan 8.310 nan 0.000 0.493 149 Q N 3.398 123.254 119.800 0.093 0.000 2.389 149 Q HA 0.021 4.361 4.340 0.000 0.000 0.204 149 Q C 1.875 177.903 176.000 0.046 0.000 0.944 149 Q CA 1.668 57.508 55.803 0.062 0.000 0.908 149 Q CB -0.140 28.644 28.738 0.077 0.000 1.002 149 Q HN 0.828 nan 8.270 nan 0.000 0.493 150 S N -1.997 113.733 115.700 0.050 0.000 2.388 150 S HA -0.052 4.419 4.470 0.000 0.000 0.223 150 S C 1.821 176.437 174.600 0.026 0.000 1.034 150 S CA 1.050 59.270 58.200 0.034 0.000 0.963 150 S CB -0.366 62.853 63.200 0.032 0.000 0.827 150 S HN 0.463 nan 8.310 nan 0.000 0.481 151 T N -3.326 111.244 114.554 0.027 0.000 2.971 151 T HA 0.534 4.885 4.350 0.000 0.000 0.252 151 T C 1.587 176.301 174.700 0.023 0.000 1.022 151 T CA 0.584 62.697 62.100 0.023 0.000 0.980 151 T CB 0.106 68.986 68.868 0.021 0.000 1.044 151 T HN 1.078 nan 8.240 nan 0.000 0.501 152 G N 1.592 110.398 108.800 0.011 0.000 2.162 152 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 152 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 152 G C -0.135 174.738 174.900 -0.045 0.000 0.976 152 G CA 0.154 45.243 45.100 -0.018 0.000 0.655 152 G HN 0.684 nan 8.290 nan 0.000 0.533 153 Q N 0.383 120.183 119.800 0.001 0.000 2.327 153 Q HA 0.416 4.757 4.340 0.000 0.000 0.254 153 Q C 0.094 176.104 176.000 0.016 0.000 0.952 153 Q CA -0.155 55.685 55.803 0.061 0.000 0.884 153 Q CB 0.653 29.447 28.738 0.093 0.000 1.224 153 Q HN 0.577 nan 8.270 nan 0.000 0.422 154 H N 2.415 121.567 119.070 0.137 0.000 2.458 154 H HA 0.391 4.948 4.556 0.000 0.000 0.330 154 H C -0.809 174.625 175.328 0.176 0.000 1.111 154 H CA -0.302 55.806 56.048 0.099 0.000 1.245 154 H CB 0.696 30.471 29.762 0.022 0.000 1.456 154 H HN 0.513 nan 8.280 nan 0.000 0.488 155 F N -0.537 119.446 119.950 0.055 0.000 2.613 155 F HA 0.542 5.069 4.527 0.001 0.000 0.310 155 F C -0.702 175.052 175.800 -0.077 0.000 1.085 155 F CA -1.369 56.622 58.000 -0.016 0.000 0.945 155 F CB 1.176 40.156 39.000 -0.032 0.000 1.298 155 F HN 0.203 nan 8.300 nan 0.000 0.455 156 R N 2.370 122.821 120.500 -0.081 0.000 2.308 156 R HA 0.559 4.899 4.340 0.000 0.000 0.305 156 R C -1.169 174.981 176.300 -0.251 0.000 1.053 156 R CA -0.688 55.185 56.100 -0.378 0.000 0.957 156 R CB 1.422 31.209 30.300 -0.855 0.000 1.022 156 R HN 0.836 nan 8.270 nan 0.000 0.461 157 L N 4.801 125.849 121.223 -0.292 0.000 2.294 157 L HA 0.415 4.756 4.340 0.000 0.000 0.283 157 L C -1.168 175.592 176.870 -0.184 0.000 1.015 157 L CA -0.623 54.154 54.840 -0.104 0.000 0.831 157 L CB 0.420 42.422 42.059 -0.094 0.000 1.217 157 L HN 0.478 nan 8.230 nan 0.000 0.420 158 F N 5.367 125.335 119.950 0.030 0.000 2.396 158 F HA 0.422 4.949 4.527 0.000 0.000 0.343 158 F C 0.308 176.102 175.800 -0.009 0.000 1.104 158 F CA -0.122 57.903 58.000 0.041 0.000 1.161 158 F CB 1.019 40.036 39.000 0.028 0.000 1.146 158 F HN 0.247 nan 8.300 nan 0.000 0.522 159 I N 3.640 124.284 120.570 0.122 0.000 2.465 159 I HA 0.412 4.582 4.170 0.000 0.000 0.291 159 I C -0.423 175.732 176.117 0.063 0.000 1.014 159 I CA -0.789 60.528 61.300 0.029 0.000 1.093 159 I CB 2.020 39.960 38.000 -0.099 0.000 1.267 159 I HN 0.518 nan 8.210 nan 0.000 0.431 160 R N 4.900 125.416 120.500 0.027 0.000 2.437 160 R HA 0.466 4.806 4.340 0.000 0.000 0.310 160 R C -1.251 175.030 176.300 -0.031 0.000 0.955 160 R CA -0.772 55.351 56.100 0.037 0.000 0.851 160 R CB 0.854 31.161 30.300 0.012 0.000 1.161 160 R HN 0.559 nan 8.270 nan 0.000 0.446 161 H N 1.978 121.018 119.070 -0.050 0.000 2.723 161 H HA 0.278 4.834 4.556 0.001 0.000 0.294 161 H C 0.720 175.967 175.328 -0.136 0.000 1.079 161 H CA 0.531 56.516 56.048 -0.105 0.000 1.411 161 H CB 1.682 31.319 29.762 -0.208 0.000 1.439 161 H HN 0.860 nan 8.280 nan 0.000 0.474 162 G N 3.519 112.290 108.800 -0.048 0.000 2.621 162 G HA2 0.238 4.198 3.960 0.000 0.000 0.271 162 G HA3 0.238 4.198 3.960 0.000 0.000 0.271 162 G C -2.228 172.650 174.900 -0.036 0.000 1.236 162 G CA -1.387 43.686 45.100 -0.045 0.000 0.958 162 G HN 0.433 nan 8.290 nan 0.000 0.512 163 P HA 0.135 nan 4.420 nan 0.000 0.268 163 P C -0.092 177.240 177.300 0.054 0.000 1.205 163 P CA -0.104 63.002 63.100 0.009 0.000 0.771 163 P CB 0.842 32.560 31.700 0.030 0.000 0.858 164 L N 2.593 123.831 121.223 0.026 0.000 2.426 164 L HA 0.166 4.507 4.340 0.000 0.000 0.271 164 L C 1.111 178.051 176.870 0.118 0.000 1.169 164 L CA 0.317 55.201 54.840 0.074 0.000 0.836 164 L CB -0.165 41.918 42.059 0.040 0.000 1.112 164 L HN 0.357 nan 8.230 nan 0.000 0.465 165 Q N 1.090 120.993 119.800 0.171 0.000 2.413 165 Q HA 0.274 4.615 4.340 0.000 0.000 0.276 165 Q C 0.454 176.557 176.000 0.171 0.000 1.099 165 Q CA -0.750 55.133 55.803 0.134 0.000 0.814 165 Q CB 2.746 31.531 28.738 0.079 0.000 1.379 165 Q HN 0.418 nan 8.270 nan 0.000 0.436 166 V N 0.209 120.195 119.914 0.120 0.000 2.453 166 V HA -0.093 4.027 4.120 0.000 0.000 0.247 166 V C 0.890 177.112 176.094 0.212 0.000 1.048 166 V CA 1.786 64.176 62.300 0.151 0.000 1.049 166 V CB -0.191 31.684 31.823 0.086 0.000 0.672 166 V HN 0.899 nan 8.190 nan 0.000 0.457 167 T N -0.933 113.654 114.554 0.056 0.000 2.925 167 T HA 0.767 5.117 4.350 0.000 0.000 0.285 167 T C -0.339 174.122 174.700 -0.399 0.000 1.021 167 T CA -0.279 61.757 62.100 -0.107 0.000 1.042 167 T CB 1.998 70.785 68.868 -0.135 0.000 1.037 167 T HN 0.319 nan 8.240 nan 0.000 0.481 168 A N 1.845 124.205 122.820 -0.766 0.000 2.301 168 A HA 0.532 4.852 4.320 0.000 0.000 0.298 168 A C 0.137 177.371 177.584 -0.583 0.000 1.185 168 A CA -0.793 50.684 52.037 -0.934 0.000 0.830 168 A CB 0.034 18.330 19.000 -1.173 0.000 1.112 168 A HN 0.880 nan 8.150 nan 0.000 0.508 169 E N 1.265 121.046 120.200 -0.699 0.000 2.266 169 E HA 0.225 4.575 4.350 0.000 0.000 0.277 169 E C -0.366 176.194 176.600 -0.066 0.000 1.018 169 E CA -0.492 55.701 56.400 -0.346 0.000 0.840 169 E CB 1.428 30.929 29.700 -0.331 0.000 1.082 169 E HN 0.745 nan 8.360 nan 0.000 0.395 170 E N 1.602 121.784 120.200 -0.030 0.000 2.259 170 E HA 0.378 4.728 4.350 0.000 0.000 0.281 170 E C -0.564 176.063 176.600 0.045 0.000 1.037 170 E CA -0.237 56.177 56.400 0.023 0.000 0.854 170 E CB 0.664 30.366 29.700 0.004 0.000 1.051 170 E HN 0.648 nan 8.360 nan 0.000 0.409 171 G N 2.124 110.953 108.800 0.048 0.000 2.506 171 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 171 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 171 G C -0.748 174.082 174.900 -0.117 0.000 1.425 171 G CA -0.377 44.700 45.100 -0.040 0.000 0.788 171 G HN 0.632 nan 8.290 nan 0.000 0.490 172 G N -1.612 107.074 108.800 -0.189 0.000 2.552 172 G HA2 0.749 4.709 3.960 0.000 0.000 0.318 172 G HA3 0.749 4.709 3.960 0.000 0.000 0.318 172 G C -1.383 173.229 174.900 -0.480 0.000 1.240 172 G CA -0.744 44.278 45.100 -0.130 0.000 1.002 172 G HN 0.447 nan 8.290 nan 0.000 0.493 173 F N -1.163 118.809 119.950 0.037 0.000 2.603 173 F HA 0.525 5.052 4.527 0.000 0.000 0.317 173 F C 0.979 176.807 175.800 0.048 0.000 1.066 173 F CA -0.706 57.321 58.000 0.044 0.000 0.941 173 F CB 2.083 41.115 39.000 0.052 0.000 1.291 173 F HN 0.655 nan 8.300 nan 0.000 0.472 174 T N -3.065 111.632 114.554 0.238 0.000 2.770 174 T HA 0.092 4.442 4.350 0.000 0.000 0.281 174 T C 0.796 175.597 174.700 0.168 0.000 0.981 174 T CA -0.495 61.719 62.100 0.191 0.000 0.955 174 T CB 0.707 69.716 68.868 0.236 0.000 1.060 174 T HN 0.725 nan 8.240 nan 0.000 0.531 175 C N 0.265 119.639 119.300 0.123 0.000 2.539 175 C HA 0.219 4.679 4.460 0.000 0.000 0.271 175 C C 1.105 176.045 174.990 -0.084 0.000 1.412 175 C CA -0.229 58.777 59.018 -0.019 0.000 1.729 175 C CB -2.308 25.387 27.740 -0.074 0.000 1.739 175 C HN 0.831 nan 8.230 nan 0.000 0.570 176 Y N -0.523 119.848 120.300 0.117 0.000 2.467 176 Y HA 0.305 4.855 4.550 0.000 0.000 0.250 176 Y C 1.909 177.807 175.900 -0.004 0.000 1.155 176 Y CA 0.709 58.803 58.100 -0.010 0.000 1.249 176 Y CB -0.026 38.484 38.460 0.084 0.000 1.146 176 Y HN 0.266 nan 8.280 nan 0.000 0.524 177 G N 0.577 109.489 108.800 0.187 0.000 2.159 177 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 177 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 177 G C 0.018 175.136 174.900 0.363 0.000 0.977 177 G CA 0.114 45.333 45.100 0.198 0.000 0.652 177 G HN 0.237 nan 8.290 nan 0.000 0.531 178 L N 0.630 122.083 121.223 0.383 0.000 2.416 178 L HA 0.652 4.992 4.340 0.000 0.000 0.262 178 L C 1.296 178.314 176.870 0.246 0.000 1.093 178 L CA -0.494 54.540 54.840 0.323 0.000 0.801 178 L CB 1.414 43.629 42.059 0.259 0.000 1.191 178 L HN 0.164 nan 8.230 nan 0.000 0.459 179 S N 0.161 115.908 115.700 0.078 0.000 2.533 179 S HA 0.096 4.566 4.470 0.000 0.000 0.282 179 S C 0.444 174.941 174.600 -0.171 0.000 1.304 179 S CA -0.192 57.890 58.200 -0.196 0.000 1.063 179 S CB 0.235 63.265 63.200 -0.284 0.000 0.881 179 S HN 0.564 nan 8.310 nan 0.000 0.493 180 K N 3.219 123.464 120.400 -0.258 0.000 2.514 180 K HA 0.292 4.612 4.320 0.000 0.000 0.207 180 K C 1.016 177.501 176.600 -0.192 0.000 1.035 180 K CA 0.272 56.465 56.287 -0.158 0.000 1.113 180 K CB 0.577 33.021 32.500 -0.092 0.000 0.846 180 K HN 0.893 nan 8.250 nan 0.000 0.491 181 G N 0.285 108.917 108.800 -0.280 0.000 2.901 181 G HA2 -0.165 3.796 3.960 0.000 0.000 0.194 181 G HA3 -0.165 3.796 3.960 0.000 0.000 0.194 181 G C 0.427 175.178 174.900 -0.247 0.000 1.020 181 G CA -0.432 44.547 45.100 -0.202 0.000 0.787 181 G HN 0.379 nan 8.290 nan 0.000 0.477 182 G N 0.172 108.639 108.800 -0.554 0.000 2.527 182 G HA2 0.528 4.489 3.960 0.000 0.000 0.248 182 G HA3 0.528 4.489 3.960 0.000 0.000 0.248 182 G C -0.624 174.080 174.900 -0.327 0.000 1.231 182 G CA -0.184 44.565 45.100 -0.586 0.000 0.838 182 G HN 0.231 nan 8.290 nan 0.000 0.570 183 F N -0.281 119.707 119.950 0.063 0.000 2.556 183 F HA 0.582 5.109 4.527 0.000 0.000 0.327 183 F C 0.489 176.499 175.800 0.350 0.000 1.059 183 F CA -0.692 57.422 58.000 0.190 0.000 0.953 183 F CB 2.607 41.685 39.000 0.130 0.000 1.227 183 F HN 0.472 nan 8.300 nan 0.000 0.478 184 V N -0.154 120.022 119.914 0.437 0.000 2.914 184 V HA 0.687 4.808 4.120 0.000 0.000 0.314 184 V C -2.849 173.427 176.094 0.304 0.000 1.084 184 V CA -2.865 59.541 62.300 0.177 0.000 0.963 184 V CB 1.666 33.230 31.823 -0.431 0.000 1.025 184 V HN 0.470 nan 8.190 nan 0.000 0.432 185 P HA 0.088 nan 4.420 nan 0.000 0.271 185 P C -1.001 176.476 177.300 0.296 0.000 1.216 185 P CA 0.074 63.245 63.100 0.119 0.000 0.776 185 P CB 0.741 32.538 31.700 0.163 0.000 0.881 186 W N 6.881 128.216 121.300 0.059 0.000 2.417 186 W HA 0.471 5.131 4.660 0.001 0.000 0.315 186 W C -1.724 174.896 176.519 0.167 0.000 1.045 186 W CA -0.655 56.731 57.345 0.070 0.000 1.221 186 W CB 0.914 30.410 29.460 0.059 0.000 1.309 186 W HN 0.422 nan 8.180 nan 0.000 0.453 187 F N 0.000 119.467 119.950 -0.804 0.000 2.286 187 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 187 F CA 0.000 57.608 58.000 -0.654 0.000 1.383 187 F CB 0.000 38.778 39.000 -0.370 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574