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 2i81_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTYVGKEAPF FKAEAVFGDN SFGEVNLTQF IGKKYVLLYF YPLDFTFVCP DATA SEQUENCE SEIIALDKAL DAFHERNVEL LGCSVDSKYT HLAWKKTPLA KGGIGNIKHT DATA SEQUENCE LLSDITKSIS KDYNVLFDDS VSLRAFVLID MNGIVQHLLV NNLAIGRSVD DATA SEQUENCE EILRIIDAIQ HHEKYGDVCP ANWQKGKVSM KPSEEGVAQY LST 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.282 177.300 -0.029 0.000 1.155 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 3 T N -0.818 113.700 114.554 -0.060 0.000 2.929 3 T HA 0.530 4.882 4.350 0.003 0.000 0.284 3 T C 0.393 175.040 174.700 -0.088 0.000 1.014 3 T CA -0.419 61.588 62.100 -0.156 0.000 1.051 3 T CB 0.304 69.050 68.868 -0.204 0.000 1.028 3 T HN 0.462 nan 8.240 nan 0.000 0.485 4 Y N 2.303 122.606 120.300 0.005 0.000 2.466 4 Y HA 0.531 5.083 4.550 0.003 0.000 0.272 4 Y C 0.318 176.243 175.900 0.041 0.000 1.169 4 Y CA -0.822 57.284 58.100 0.010 0.000 1.285 4 Y CB -0.389 38.054 38.460 -0.027 0.000 1.078 4 Y HN 0.175 nan 8.280 nan 0.000 0.523 5 V N 2.643 122.524 119.914 -0.055 0.000 2.521 5 V HA 0.341 4.463 4.120 0.003 0.000 0.286 5 V C 1.285 177.419 176.094 0.067 0.000 1.034 5 V CA 0.713 63.039 62.300 0.043 0.000 1.045 5 V CB 0.246 32.036 31.823 -0.054 0.000 0.974 5 V HN 0.782 nan 8.190 nan 0.000 0.480 6 G N 4.017 112.882 108.800 0.109 0.000 2.159 6 G HA2 -0.229 3.732 3.960 0.003 0.000 0.256 6 G HA3 -0.229 3.732 3.960 0.003 0.000 0.256 6 G C 0.090 175.048 174.900 0.096 0.000 0.977 6 G CA 0.574 45.728 45.100 0.090 0.000 0.652 6 G HN 0.636 nan 8.290 nan 0.000 0.531 7 K N -0.477 120.000 120.400 0.127 0.000 2.372 7 K HA 0.514 4.836 4.320 0.003 0.000 0.251 7 K C -0.127 176.556 176.600 0.139 0.000 1.055 7 K CA -0.889 55.469 56.287 0.119 0.000 0.879 7 K CB 1.542 34.108 32.500 0.111 0.000 1.384 7 K HN 0.155 nan 8.250 nan 0.000 0.465 8 E N 1.103 121.367 120.200 0.106 0.000 2.417 8 E HA 0.106 4.458 4.350 0.003 0.000 0.261 8 E C -0.906 175.741 176.600 0.079 0.000 1.000 8 E CA -0.339 56.116 56.400 0.091 0.000 0.919 8 E CB 0.736 30.475 29.700 0.066 0.000 0.955 8 E HN 0.554 nan 8.360 nan 0.000 0.455 9 A N 5.974 128.847 122.820 0.088 0.000 2.488 9 A HA 0.243 4.565 4.320 0.003 0.000 0.249 9 A C -2.193 175.381 177.584 -0.015 0.000 1.083 9 A CA -1.187 50.869 52.037 0.033 0.000 0.768 9 A CB -0.023 19.099 19.000 0.203 0.000 1.017 9 A HN 0.522 nan 8.150 nan 0.000 0.496 10 P HA 0.114 nan 4.420 nan 0.000 0.267 10 P C -0.257 177.136 177.300 0.156 0.000 1.205 10 P CA 0.034 63.049 63.100 -0.142 0.000 0.765 10 P CB 0.178 31.593 31.700 -0.474 0.000 0.828 11 F N 5.585 125.568 119.950 0.055 0.000 2.563 11 F HA 0.351 4.879 4.527 0.003 0.000 0.363 11 F C -0.295 175.628 175.800 0.205 0.000 1.123 11 F CA 0.206 58.240 58.000 0.056 0.000 1.307 11 F CB -0.020 38.977 39.000 -0.004 0.000 1.115 11 F HN 0.265 nan 8.300 nan 0.000 0.592 12 F N 3.522 122.955 119.950 -0.861 0.000 2.613 12 F HA 0.608 5.136 4.527 0.003 0.000 0.310 12 F C -1.569 173.674 175.800 -0.928 0.000 1.085 12 F CA -1.349 56.254 58.000 -0.662 0.000 0.945 12 F CB 1.563 40.462 39.000 -0.168 0.000 1.298 12 F HN 0.489 nan 8.300 nan 0.000 0.455 13 K N 2.397 122.629 120.400 -0.279 0.000 2.565 13 K HA 0.835 5.157 4.320 0.003 0.000 0.249 13 K C -2.008 174.627 176.600 0.059 0.000 0.958 13 K CA -0.688 55.524 56.287 -0.124 0.000 0.806 13 K CB 1.869 34.360 32.500 -0.015 0.000 1.194 13 K HN 1.181 nan 8.250 nan 0.000 0.434 14 A N 3.686 126.560 122.820 0.090 0.000 2.515 14 A HA 0.427 4.749 4.320 0.003 0.000 0.298 14 A C -1.157 176.430 177.584 0.004 0.000 1.059 14 A CA -0.801 51.265 52.037 0.048 0.000 0.698 14 A CB 1.156 20.181 19.000 0.042 0.000 1.289 14 A HN 0.806 nan 8.150 nan 0.000 0.404 15 E N 0.187 120.363 120.200 -0.040 0.000 2.413 15 E HA 0.425 4.777 4.350 0.003 0.000 0.263 15 E C 0.148 176.677 176.600 -0.118 0.000 1.015 15 E CA 0.501 56.846 56.400 -0.091 0.000 0.916 15 E CB 0.956 30.565 29.700 -0.153 0.000 0.947 15 E HN 0.863 nan 8.360 nan 0.000 0.440 16 A N 2.171 124.886 122.820 -0.175 0.000 2.556 16 A HA 0.539 4.861 4.320 0.003 0.000 0.294 16 A C -1.233 176.197 177.584 -0.257 0.000 1.091 16 A CA -0.729 51.158 52.037 -0.250 0.000 0.704 16 A CB 1.567 20.318 19.000 -0.415 0.000 1.300 16 A HN 0.327 nan 8.150 nan 0.000 0.406 17 V N 1.841 121.659 119.914 -0.160 0.000 2.347 17 V HA 0.414 4.536 4.120 0.003 0.000 0.280 17 V C -0.413 175.558 176.094 -0.204 0.000 1.021 17 V CA -0.175 62.088 62.300 -0.061 0.000 0.847 17 V CB 0.184 32.078 31.823 0.118 0.000 0.990 17 V HN 0.712 nan 8.190 nan 0.000 0.444 18 F N 1.899 121.878 119.950 0.047 0.000 2.373 18 F HA 0.418 4.946 4.527 0.002 0.000 0.302 18 F C 1.912 177.703 175.800 -0.015 0.000 1.247 18 F CA 0.565 58.580 58.000 0.025 0.000 1.169 18 F CB 0.389 39.409 39.000 0.033 0.000 1.309 18 F HN 0.552 nan 8.300 nan 0.000 0.537 19 G N -0.006 108.932 108.800 0.230 0.000 2.450 19 G HA2 -0.273 3.688 3.960 0.003 0.000 0.220 19 G HA3 -0.273 3.688 3.960 0.003 0.000 0.220 19 G C 1.009 175.944 174.900 0.059 0.000 1.130 19 G CA 1.056 46.212 45.100 0.095 0.000 0.760 19 G HN 0.731 nan 8.290 nan 0.000 0.557 20 D N -0.383 120.065 120.400 0.081 0.000 2.349 20 D HA 0.036 4.677 4.640 0.003 0.000 0.224 20 D C 0.838 177.142 176.300 0.006 0.000 1.029 20 D CA 0.109 54.129 54.000 0.033 0.000 0.879 20 D CB -0.375 40.438 40.800 0.022 0.000 0.906 20 D HN 0.208 nan 8.370 nan 0.000 0.528 21 N N -0.850 117.854 118.700 0.006 0.000 2.965 21 N HA -0.176 4.566 4.740 0.003 0.000 0.232 21 N C -0.509 174.883 175.510 -0.197 0.000 0.913 21 N CA 1.073 54.076 53.050 -0.077 0.000 0.981 21 N CB -1.858 36.579 38.487 -0.082 0.000 1.077 21 N HN 0.519 nan 8.380 nan 0.000 0.589 22 S N -0.511 115.146 115.700 -0.072 0.000 2.617 22 S HA 0.602 5.074 4.470 0.003 0.000 0.269 22 S C 0.228 174.819 174.600 -0.015 0.000 1.292 22 S CA -0.666 57.475 58.200 -0.098 0.000 1.010 22 S CB 0.848 64.084 63.200 0.059 0.000 0.944 22 S HN 0.179 nan 8.310 nan 0.000 0.536 23 F N 0.796 120.810 119.950 0.106 0.000 2.375 23 F HA 0.657 5.187 4.527 0.005 0.000 0.333 23 F C 1.328 177.208 175.800 0.133 0.000 1.104 23 F CA 0.093 58.109 58.000 0.026 0.000 1.149 23 F CB 1.598 40.575 39.000 -0.039 0.000 1.190 23 F HN 0.996 nan 8.300 nan 0.000 0.533 24 G N 1.523 110.474 108.800 0.251 0.000 2.694 24 G HA2 0.468 4.430 3.960 0.003 0.000 0.246 24 G HA3 0.468 4.430 3.960 0.003 0.000 0.246 24 G C -2.016 172.943 174.900 0.098 0.000 1.205 24 G CA -0.570 44.718 45.100 0.314 0.000 0.891 24 G HN 0.541 nan 8.290 nan 0.000 0.515 25 E N -1.094 119.212 120.200 0.177 0.000 2.335 25 E HA 0.565 4.916 4.350 0.003 0.000 0.280 25 E C -1.916 174.777 176.600 0.155 0.000 0.918 25 E CA -0.586 55.872 56.400 0.097 0.000 0.765 25 E CB 2.731 32.484 29.700 0.089 0.000 1.218 25 E HN 0.345 nan 8.360 nan 0.000 0.425 26 V N 4.643 124.620 119.914 0.105 0.000 2.638 26 V HA 0.503 4.625 4.120 0.003 0.000 0.306 26 V C -0.666 175.465 176.094 0.062 0.000 1.052 26 V CA -0.884 61.502 62.300 0.144 0.000 0.885 26 V CB 1.871 33.850 31.823 0.261 0.000 0.999 26 V HN 0.738 nan 8.190 nan 0.000 0.424 27 N N 4.410 123.064 118.700 -0.076 0.000 2.262 27 N HA 0.363 5.105 4.740 0.003 0.000 0.295 27 N C 0.540 175.809 175.510 -0.400 0.000 1.161 27 N CA -0.824 52.038 53.050 -0.314 0.000 0.767 27 N CB 2.571 40.951 38.487 -0.178 0.000 1.499 27 N HN 0.526 nan 8.380 nan 0.000 0.476 28 L N 0.798 121.518 121.223 -0.838 0.000 2.079 28 L HA -0.198 4.144 4.340 0.003 0.000 0.210 28 L C 1.781 178.613 176.870 -0.062 0.000 1.081 28 L CA 1.762 56.315 54.840 -0.478 0.000 0.752 28 L CB -0.392 41.276 42.059 -0.651 0.000 0.896 28 L HN 0.672 nan 8.230 nan 0.000 0.433 29 T N -0.452 114.096 114.554 -0.010 0.000 2.720 29 T HA -0.306 4.046 4.350 0.003 0.000 0.268 29 T C 1.665 176.329 174.700 -0.060 0.000 1.037 29 T CA 1.779 63.903 62.100 0.041 0.000 1.144 29 T CB -0.365 68.566 68.868 0.105 0.000 0.864 29 T HN 0.619 nan 8.240 nan 0.000 0.444 30 Q N 0.277 119.953 119.800 -0.207 0.000 2.364 30 Q HA -0.075 4.266 4.340 0.003 0.000 0.209 30 Q C 1.509 177.269 176.000 -0.400 0.000 0.977 30 Q CA 1.408 57.001 55.803 -0.350 0.000 0.885 30 Q CB -0.611 27.827 28.738 -0.501 0.000 0.941 30 Q HN 0.572 nan 8.270 nan 0.000 0.464 31 F N 0.545 120.489 119.950 -0.010 0.000 2.656 31 F HA 0.283 4.811 4.527 0.003 0.000 0.291 31 F C 1.164 176.953 175.800 -0.019 0.000 1.122 31 F CA -0.824 57.175 58.000 -0.003 0.000 1.427 31 F CB 0.488 39.495 39.000 0.012 0.000 1.125 31 F HN -0.008 nan 8.300 nan 0.000 0.583 32 I N 1.157 121.805 120.570 0.130 0.000 2.828 32 I HA 0.059 4.231 4.170 0.003 0.000 0.292 32 I C 1.318 177.450 176.117 0.025 0.000 1.206 32 I CA 1.115 62.453 61.300 0.063 0.000 1.420 32 I CB 0.103 38.130 38.000 0.046 0.000 1.368 32 I HN 0.503 nan 8.210 nan 0.000 0.556 33 G N 5.454 114.251 108.800 -0.004 0.000 2.179 33 G HA2 -0.308 3.654 3.960 0.003 0.000 0.260 33 G HA3 -0.308 3.654 3.960 0.003 0.000 0.260 33 G C 0.910 175.802 174.900 -0.013 0.000 0.977 33 G CA 0.639 45.727 45.100 -0.021 0.000 0.641 33 G HN 0.671 nan 8.290 nan 0.000 0.533 34 K N -0.249 120.162 120.400 0.017 0.000 2.325 34 K HA 0.228 4.550 4.320 0.003 0.000 0.203 34 K C 0.936 177.573 176.600 0.061 0.000 1.128 34 K CA 1.079 57.394 56.287 0.047 0.000 0.931 34 K CB 0.516 33.063 32.500 0.079 0.000 1.125 34 K HN 0.556 nan 8.250 nan 0.000 0.487 35 K N -0.133 120.312 120.400 0.075 0.000 2.579 35 K HA 0.239 4.561 4.320 0.003 0.000 0.284 35 K C -1.377 175.216 176.600 -0.012 0.000 0.990 35 K CA -0.847 55.479 56.287 0.066 0.000 0.880 35 K CB 0.823 33.428 32.500 0.174 0.000 1.488 35 K HN -0.203 nan 8.250 nan 0.000 0.425 36 Y N 0.270 120.594 120.300 0.040 0.000 2.397 36 Y HA 0.287 4.838 4.550 0.003 0.000 0.335 36 Y C 0.332 176.186 175.900 -0.076 0.000 1.213 36 Y CA -0.489 57.620 58.100 0.014 0.000 1.391 36 Y CB 1.180 39.659 38.460 0.031 0.000 1.293 36 Y HN 0.154 nan 8.280 nan 0.000 0.557 37 V N 4.636 124.593 119.914 0.071 0.000 2.444 37 V HA 0.257 4.379 4.120 0.003 0.000 0.294 37 V C -0.593 175.486 176.094 -0.026 0.000 1.022 37 V CA -0.924 61.326 62.300 -0.084 0.000 0.850 37 V CB 1.684 33.447 31.823 -0.101 0.000 0.992 37 V HN 0.599 nan 8.190 nan 0.000 0.426 38 L N 5.939 127.093 121.223 -0.116 0.000 2.297 38 L HA 0.511 4.852 4.340 0.003 0.000 0.277 38 L C -0.445 176.354 176.870 -0.117 0.000 1.040 38 L CA -0.238 54.531 54.840 -0.119 0.000 0.867 38 L CB 0.575 42.474 42.059 -0.266 0.000 1.244 38 L HN 0.582 nan 8.230 nan 0.000 0.433 39 L N 5.641 126.800 121.223 -0.107 0.000 2.278 39 L HA 0.302 4.644 4.340 0.003 0.000 0.287 39 L C -0.992 175.777 176.870 -0.169 0.000 1.072 39 L CA -0.544 54.113 54.840 -0.305 0.000 0.819 39 L CB 0.490 42.240 42.059 -0.516 0.000 1.176 39 L HN 0.571 nan 8.230 nan 0.000 0.435 40 Y N 3.120 123.255 120.300 -0.277 0.000 2.364 40 Y HA 0.603 5.154 4.550 0.003 0.000 0.340 40 Y C -1.378 174.376 175.900 -0.243 0.000 0.975 40 Y CA -1.398 56.673 58.100 -0.049 0.000 1.089 40 Y CB 0.818 39.442 38.460 0.274 0.000 1.192 40 Y HN 0.256 nan 8.280 nan 0.000 0.454 41 F N 4.654 124.639 119.950 0.058 0.000 2.397 41 F HA 0.563 5.092 4.527 0.003 0.000 0.331 41 F C -0.511 175.373 175.800 0.140 0.000 1.090 41 F CA -0.874 57.095 58.000 -0.052 0.000 1.065 41 F CB 1.235 40.172 39.000 -0.104 0.000 1.184 41 F HN 0.623 nan 8.300 nan 0.000 0.499 42 Y N 0.879 121.280 120.300 0.170 0.000 2.534 42 Y HA 0.521 5.073 4.550 0.003 0.000 0.345 42 Y C -2.577 173.380 175.900 0.096 0.000 1.031 42 Y CA -2.999 55.183 58.100 0.136 0.000 1.022 42 Y CB 0.870 39.436 38.460 0.176 0.000 1.292 42 Y HN 0.214 nan 8.280 nan 0.000 0.459 43 P HA -0.067 nan 4.420 nan 0.000 0.214 43 P C -0.380 176.896 177.300 -0.040 0.000 1.163 43 P CA 1.437 64.547 63.100 0.016 0.000 0.883 43 P CB 1.137 32.861 31.700 0.041 0.000 0.788 44 L N -1.101 120.159 121.223 0.061 0.000 2.513 44 L HA 0.318 4.660 4.340 0.003 0.000 0.261 44 L C -0.826 175.986 176.870 -0.095 0.000 0.945 44 L CA -1.065 53.753 54.840 -0.037 0.000 0.848 44 L CB 2.358 44.357 42.059 -0.100 0.000 1.334 44 L HN -0.269 nan 8.230 nan 0.000 0.407 45 D N 1.843 122.079 120.400 -0.273 0.000 2.400 45 D HA 0.244 4.885 4.640 0.003 0.000 0.238 45 D C 0.268 175.961 176.300 -1.012 0.000 1.157 45 D CA 0.606 53.948 54.000 -1.096 0.000 0.889 45 D CB 0.280 40.651 40.800 -0.716 0.000 1.199 45 D HN 0.374 nan 8.370 nan 0.000 0.436 46 F N -1.908 116.986 119.950 -1.760 0.000 3.074 46 F HA -0.299 4.229 4.527 0.002 0.000 0.289 46 F C 1.300 176.823 175.800 -0.461 0.000 0.863 46 F CA 0.752 58.295 58.000 -0.762 0.000 1.121 46 F CB -2.154 36.556 39.000 -0.484 0.000 1.169 46 F HN 0.376 nan 8.300 nan 0.000 0.570 47 T N -3.565 110.747 114.554 -0.403 0.000 2.886 47 T HA 0.700 5.052 4.350 0.003 0.000 0.259 47 T C 0.819 175.258 174.700 -0.436 0.000 1.125 47 T CA 0.298 61.916 62.100 -0.803 0.000 0.988 47 T CB 0.511 68.904 68.868 -0.792 0.000 2.203 47 T HN -0.091 nan 8.240 nan 0.000 0.552 48 F N -0.650 119.386 119.950 0.144 0.000 2.495 48 F HA 0.389 4.917 4.527 0.003 0.000 0.271 48 F C 2.562 178.425 175.800 0.105 0.000 0.889 48 F CA -0.392 57.680 58.000 0.119 0.000 1.129 48 F CB -0.988 38.060 39.000 0.080 0.000 1.169 48 F HN 0.201 nan 8.300 nan 0.000 0.781 49 V N -0.054 120.017 119.914 0.262 0.000 2.453 49 V HA -0.228 3.893 4.120 0.003 0.000 0.247 49 V C 2.324 178.482 176.094 0.107 0.000 1.048 49 V CA 1.526 63.917 62.300 0.151 0.000 1.049 49 V CB -1.068 30.825 31.823 0.116 0.000 0.672 49 V HN 0.545 nan 8.190 nan 0.000 0.457 50 C N 0.774 120.154 119.300 0.134 0.000 2.376 50 C HA -0.118 4.343 4.460 0.003 0.000 0.275 50 C C 0.834 175.831 174.990 0.011 0.000 1.200 50 C CA 1.651 60.732 59.018 0.106 0.000 1.756 50 C CB -2.319 25.563 27.740 0.238 0.000 2.050 50 C HN 0.498 nan 8.230 nan 0.000 0.460 51 P HA -0.099 nan 4.420 nan 0.000 0.217 51 P C 1.705 178.913 177.300 -0.154 0.000 1.150 51 P CA 2.728 65.716 63.100 -0.188 0.000 0.832 51 P CB -0.350 31.305 31.700 -0.075 0.000 0.787 52 S N -0.006 115.667 115.700 -0.046 0.000 2.399 52 S HA -0.177 4.295 4.470 0.003 0.000 0.231 52 S C 1.946 176.509 174.600 -0.063 0.000 1.022 52 S CA 1.091 59.267 58.200 -0.040 0.000 0.983 52 S CB -1.124 62.080 63.200 0.006 0.000 0.803 52 S HN 0.224 nan 8.310 nan 0.000 0.480 53 E N 1.083 121.240 120.200 -0.071 0.000 2.046 53 E HA 0.046 4.398 4.350 0.003 0.000 0.190 53 E C 2.094 178.598 176.600 -0.160 0.000 0.982 53 E CA 1.234 57.573 56.400 -0.102 0.000 0.800 53 E CB -0.346 29.297 29.700 -0.094 0.000 0.756 53 E HN 0.556 nan 8.360 nan 0.000 0.449 54 I N 1.111 121.579 120.570 -0.170 0.000 2.208 54 I HA -0.282 3.890 4.170 0.003 0.000 0.245 54 I C 2.326 178.397 176.117 -0.076 0.000 1.097 54 I CA 1.162 62.391 61.300 -0.118 0.000 1.363 54 I CB -0.199 37.652 38.000 -0.248 0.000 1.051 54 I HN 0.088 nan 8.210 nan 0.000 0.413 55 I N 0.540 121.028 120.570 -0.136 0.000 2.252 55 I HA -0.240 3.932 4.170 0.003 0.000 0.245 55 I C 2.756 178.839 176.117 -0.056 0.000 1.102 55 I CA 1.214 62.453 61.300 -0.102 0.000 1.385 55 I CB -0.446 37.479 38.000 -0.125 0.000 1.064 55 I HN 0.161 nan 8.210 nan 0.000 0.414 56 A N 0.788 123.572 122.820 -0.061 0.000 1.933 56 A HA -0.147 4.175 4.320 0.003 0.000 0.218 56 A C 2.273 179.843 177.584 -0.024 0.000 1.175 56 A CA 1.449 53.462 52.037 -0.041 0.000 0.628 56 A CB -0.778 18.200 19.000 -0.037 0.000 0.814 56 A HN 0.382 nan 8.150 nan 0.000 0.444 57 L N -1.036 120.155 121.223 -0.054 0.000 2.156 57 L HA -0.127 4.215 4.340 0.003 0.000 0.208 57 L C 2.245 179.125 176.870 0.016 0.000 1.095 57 L CA 1.498 56.312 54.840 -0.044 0.000 0.770 57 L CB -0.375 41.486 42.059 -0.331 0.000 0.914 57 L HN 0.364 nan 8.230 nan 0.000 0.439 58 D N 0.066 120.497 120.400 0.051 0.000 2.183 58 D HA -0.159 4.483 4.640 0.003 0.000 0.203 58 D C 2.153 178.491 176.300 0.064 0.000 0.969 58 D CA 1.039 55.118 54.000 0.132 0.000 0.842 58 D CB 0.206 41.101 40.800 0.158 0.000 0.957 58 D HN 0.059 nan 8.370 nan 0.000 0.484 59 K N -0.391 120.023 120.400 0.024 0.000 2.147 59 K HA -0.001 4.321 4.320 0.003 0.000 0.205 59 K C 1.486 178.079 176.600 -0.011 0.000 1.049 59 K CA 1.107 57.393 56.287 -0.000 0.000 0.936 59 K CB 0.040 32.529 32.500 -0.019 0.000 0.722 59 K HN 0.076 nan 8.250 nan 0.000 0.446 60 A N 0.917 123.735 122.820 -0.003 0.000 2.415 60 A HA 0.109 4.431 4.320 0.003 0.000 0.248 60 A C 1.552 179.109 177.584 -0.045 0.000 1.299 60 A CA -0.111 51.877 52.037 -0.082 0.000 0.899 60 A CB -0.289 18.611 19.000 -0.167 0.000 0.997 60 A HN 0.191 nan 8.150 nan 0.000 0.506 61 L N -0.564 120.692 121.223 0.056 0.000 2.043 61 L HA -0.210 4.132 4.340 0.003 0.000 0.212 61 L C 1.578 178.334 176.870 -0.189 0.000 1.075 61 L CA 1.894 56.745 54.840 0.019 0.000 0.752 61 L CB -0.273 41.762 42.059 -0.040 0.000 0.891 61 L HN 0.408 nan 8.230 nan 0.000 0.432 62 D N -0.243 120.100 120.400 -0.094 0.000 2.178 62 D HA -0.122 4.519 4.640 0.003 0.000 0.202 62 D C 2.131 178.391 176.300 -0.067 0.000 0.974 62 D CA 1.232 55.221 54.000 -0.020 0.000 0.841 62 D CB 0.134 40.952 40.800 0.030 0.000 0.953 62 D HN 0.390 nan 8.370 nan 0.000 0.478 63 A N 0.072 122.776 122.820 -0.192 0.000 1.972 63 A HA -0.126 4.196 4.320 0.003 0.000 0.219 63 A C 1.958 179.338 177.584 -0.340 0.000 1.169 63 A CA 0.856 52.712 52.037 -0.302 0.000 0.635 63 A CB -0.840 17.886 19.000 -0.457 0.000 0.810 63 A HN 0.173 nan 8.150 nan 0.000 0.446 64 F N -1.263 118.587 119.950 -0.167 0.000 2.234 64 F HA -0.067 4.461 4.527 0.003 0.000 0.296 64 F C 2.514 178.275 175.800 -0.066 0.000 1.089 64 F CA 1.112 59.012 58.000 -0.166 0.000 1.343 64 F CB -0.277 38.576 39.000 -0.244 0.000 1.040 64 F HN 0.247 nan 8.300 nan 0.000 0.498 65 H N 0.449 119.608 119.070 0.148 0.000 2.353 65 H HA -0.108 4.450 4.556 0.003 0.000 0.300 65 H C 2.015 177.379 175.328 0.060 0.000 1.090 65 H CA 1.277 57.383 56.048 0.096 0.000 1.327 65 H CB -0.560 29.247 29.762 0.076 0.000 1.383 65 H HN 0.361 nan 8.280 nan 0.000 0.508 66 E N 0.639 120.926 120.200 0.144 0.000 2.118 66 E HA -0.163 4.189 4.350 0.003 0.000 0.195 66 E C 1.702 178.334 176.600 0.053 0.000 0.992 66 E CA 0.762 57.203 56.400 0.069 0.000 0.804 66 E CB -0.024 29.683 29.700 0.011 0.000 0.741 66 E HN 0.324 nan 8.360 nan 0.000 0.458 67 R N 0.572 121.095 120.500 0.038 0.000 2.356 67 R HA 0.090 4.432 4.340 0.003 0.000 0.234 67 R C 0.210 176.535 176.300 0.041 0.000 0.929 67 R CA -0.047 56.051 56.100 -0.004 0.000 1.084 67 R CB -0.196 30.061 30.300 -0.070 0.000 1.105 67 R HN 0.183 nan 8.270 nan 0.000 0.515 68 N N 0.564 119.347 118.700 0.138 0.000 2.727 68 N HA -0.163 4.579 4.740 0.003 0.000 0.249 68 N C -0.804 174.874 175.510 0.281 0.000 1.048 68 N CA 0.517 53.698 53.050 0.218 0.000 0.714 68 N CB -0.403 38.237 38.487 0.254 0.000 0.959 68 N HN 0.116 nan 8.380 nan 0.000 0.544 69 V N -0.775 119.264 119.914 0.209 0.000 2.513 69 V HA 0.643 4.765 4.120 0.003 0.000 0.299 69 V C -0.016 176.123 176.094 0.075 0.000 1.035 69 V CA -0.783 61.616 62.300 0.166 0.000 0.889 69 V CB 1.990 33.883 31.823 0.116 0.000 0.988 69 V HN 0.248 nan 8.190 nan 0.000 0.440 70 E N 4.601 124.774 120.200 -0.046 0.000 2.229 70 E HA 0.403 4.755 4.350 0.003 0.000 0.283 70 E C -0.983 175.468 176.600 -0.248 0.000 1.030 70 E CA -0.451 55.855 56.400 -0.156 0.000 0.836 70 E CB 1.356 30.795 29.700 -0.436 0.000 1.068 70 E HN 0.850 nan 8.360 nan 0.000 0.401 71 L N 6.979 128.054 121.223 -0.247 0.000 2.257 71 L HA 0.395 4.737 4.340 0.003 0.000 0.290 71 L C -1.294 175.475 176.870 -0.169 0.000 1.044 71 L CA -0.549 54.068 54.840 -0.372 0.000 0.810 71 L CB 0.216 41.875 42.059 -0.667 0.000 1.193 71 L HN 0.699 nan 8.230 nan 0.000 0.425 72 L N 4.940 126.067 121.223 -0.160 0.000 2.372 72 L HA 0.479 4.821 4.340 0.003 0.000 0.274 72 L C 0.497 177.104 176.870 -0.438 0.000 0.988 72 L CA -0.567 54.172 54.840 -0.168 0.000 0.833 72 L CB 1.878 43.825 42.059 -0.187 0.000 1.236 72 L HN 0.595 nan 8.230 nan 0.000 0.410 73 G N 1.208 109.706 108.800 -0.503 0.000 2.420 73 G HA2 0.465 4.427 3.960 0.003 0.000 0.284 73 G HA3 0.465 4.427 3.960 0.003 0.000 0.284 73 G C -1.085 173.443 174.900 -0.620 0.000 1.177 73 G CA -0.244 44.197 45.100 -1.099 0.000 0.841 73 G HN 0.630 nan 8.290 nan 0.000 0.527 74 C N 1.978 120.880 119.300 -0.662 0.000 2.551 74 C HA 0.859 5.321 4.460 0.003 0.000 0.332 74 C C 0.061 174.713 174.990 -0.564 0.000 1.139 74 C CA -0.244 58.442 59.018 -0.554 0.000 1.328 74 C CB 0.365 27.614 27.740 -0.820 0.000 1.903 74 C HN 1.143 nan 8.230 nan 0.000 0.459 75 S N 3.449 118.883 115.700 -0.443 0.000 2.661 75 S HA 0.592 5.064 4.470 0.003 0.000 0.285 75 S C 0.238 174.735 174.600 -0.172 0.000 1.138 75 S CA -0.505 57.417 58.200 -0.464 0.000 0.855 75 S CB 1.227 63.926 63.200 -0.835 0.000 1.136 75 S HN 0.718 nan 8.310 nan 0.000 0.484 76 V N 1.187 121.016 119.914 -0.143 0.000 2.809 76 V HA -0.021 4.101 4.120 0.003 0.000 0.256 76 V C 0.686 176.715 176.094 -0.110 0.000 1.080 76 V CA 1.200 63.445 62.300 -0.092 0.000 1.102 76 V CB -1.087 30.697 31.823 -0.066 0.000 0.705 76 V HN 0.769 nan 8.190 nan 0.000 0.475 77 D N 1.299 121.618 120.400 -0.134 0.000 2.419 77 D HA 0.092 4.733 4.640 0.003 0.000 0.236 77 D C 0.698 176.805 176.300 -0.321 0.000 1.165 77 D CA 0.502 54.389 54.000 -0.187 0.000 0.882 77 D CB 0.861 41.562 40.800 -0.164 0.000 1.201 77 D HN 0.452 nan 8.370 nan 0.000 0.443 78 S N 0.261 115.807 115.700 -0.256 0.000 2.600 78 S HA 0.035 4.507 4.470 0.003 0.000 0.265 78 S C 1.190 175.525 174.600 -0.441 0.000 1.325 78 S CA -0.580 57.470 58.200 -0.249 0.000 1.002 78 S CB 1.280 64.447 63.200 -0.055 0.000 0.921 78 S HN 0.543 nan 8.310 nan 0.000 0.554 79 K N 0.052 120.206 120.400 -0.410 0.000 2.211 79 K HA -0.150 4.172 4.320 0.003 0.000 0.203 79 K C 1.297 177.773 176.600 -0.206 0.000 1.050 79 K CA 1.424 57.487 56.287 -0.373 0.000 0.945 79 K CB -0.640 31.523 32.500 -0.561 0.000 0.732 79 K HN 0.730 nan 8.250 nan 0.000 0.451 80 Y N 2.223 122.483 120.300 -0.066 0.000 2.314 80 Y HA -0.087 4.465 4.550 0.002 0.000 0.293 80 Y C 2.569 178.551 175.900 0.137 0.000 1.129 80 Y CA 1.376 59.535 58.100 0.098 0.000 1.201 80 Y CB -0.289 38.188 38.460 0.028 0.000 0.999 80 Y HN 0.075 nan 8.280 nan 0.000 0.541 81 T N -1.276 113.388 114.554 0.183 0.000 2.821 81 T HA -0.153 4.199 4.350 0.003 0.000 0.267 81 T C 1.372 176.247 174.700 0.292 0.000 1.046 81 T CA 1.488 63.713 62.100 0.209 0.000 1.139 81 T CB -0.270 68.649 68.868 0.085 0.000 0.871 81 T HN 0.368 nan 8.240 nan 0.000 0.454 82 H N 0.783 119.973 119.070 0.200 0.000 2.293 82 H HA 0.049 4.606 4.556 0.003 0.000 0.300 82 H C 2.213 177.669 175.328 0.214 0.000 1.082 82 H CA 0.888 57.064 56.048 0.214 0.000 1.308 82 H CB -0.911 28.937 29.762 0.144 0.000 1.375 82 H HN 0.170 nan 8.280 nan 0.000 0.495 83 L N 0.836 122.271 121.223 0.354 0.000 2.042 83 L HA -0.086 4.256 4.340 0.003 0.000 0.210 83 L C 2.404 179.422 176.870 0.247 0.000 1.076 83 L CA 1.865 56.855 54.840 0.251 0.000 0.749 83 L CB -0.924 41.291 42.059 0.260 0.000 0.893 83 L HN 0.217 nan 8.230 nan 0.000 0.432 84 A N -1.672 121.342 122.820 0.324 0.000 1.930 84 A HA -0.248 4.074 4.320 0.003 0.000 0.217 84 A C 2.099 179.949 177.584 0.442 0.000 1.175 84 A CA 1.507 53.764 52.037 0.366 0.000 0.627 84 A CB -1.281 17.969 19.000 0.417 0.000 0.815 84 A HN 0.708 nan 8.150 nan 0.000 0.443 85 W N 1.003 122.352 121.300 0.081 0.000 2.436 85 W HA 0.006 4.668 4.660 0.003 0.000 0.284 85 W C 1.869 178.317 176.519 -0.119 0.000 1.225 85 W CA 1.231 58.416 57.345 -0.267 0.000 1.271 85 W CB -0.063 29.062 29.460 -0.558 0.000 1.114 85 W HN 0.269 nan 8.180 nan 0.000 0.559 86 K N -0.195 120.249 120.400 0.073 0.000 2.217 86 K HA -0.078 4.244 4.320 0.003 0.000 0.202 86 K C 1.628 178.228 176.600 -0.000 0.000 1.051 86 K CA 0.942 57.200 56.287 -0.050 0.000 0.952 86 K CB -0.159 32.322 32.500 -0.033 0.000 0.736 86 K HN 0.101 nan 8.250 nan 0.000 0.453 87 K N 0.764 121.214 120.400 0.084 0.000 2.444 87 K HA 0.045 4.367 4.320 0.003 0.000 0.193 87 K C -0.004 176.663 176.600 0.111 0.000 1.024 87 K CA 0.311 56.651 56.287 0.087 0.000 1.077 87 K CB 0.515 33.079 32.500 0.107 0.000 0.833 87 K HN -0.020 nan 8.250 nan 0.000 0.517 88 T N 4.175 118.814 114.554 0.142 0.000 2.743 88 T HA 0.183 4.535 4.350 0.003 0.000 0.293 88 T C -2.435 172.308 174.700 0.072 0.000 0.945 88 T CA -1.642 60.563 62.100 0.175 0.000 1.030 88 T CB 1.329 70.417 68.868 0.367 0.000 0.912 88 T HN 0.022 nan 8.240 nan 0.000 0.483 89 P HA 0.117 nan 4.420 nan 0.000 0.269 89 P C 0.982 178.296 177.300 0.022 0.000 1.215 89 P CA -0.280 62.837 63.100 0.028 0.000 0.780 89 P CB 0.830 32.553 31.700 0.039 0.000 0.898 90 L N 1.844 123.059 121.223 -0.013 0.000 2.079 90 L HA -0.210 4.132 4.340 0.003 0.000 0.210 90 L C 2.481 179.366 176.870 0.025 0.000 1.081 90 L CA 2.119 56.947 54.840 -0.020 0.000 0.752 90 L CB -1.294 40.742 42.059 -0.039 0.000 0.896 90 L HN 0.371 nan 8.230 nan 0.000 0.433 91 A N -0.139 122.700 122.820 0.032 0.000 2.172 91 A HA -0.128 4.194 4.320 0.003 0.000 0.216 91 A C 1.953 179.579 177.584 0.071 0.000 1.154 91 A CA 1.208 53.272 52.037 0.045 0.000 0.701 91 A CB -0.260 18.761 19.000 0.035 0.000 0.789 91 A HN 0.371 nan 8.150 nan 0.000 0.465 92 K N -1.453 119.003 120.400 0.092 0.000 2.455 92 K HA 0.331 4.653 4.320 0.003 0.000 0.206 92 K C 0.729 177.447 176.600 0.196 0.000 1.027 92 K CA 0.372 56.737 56.287 0.130 0.000 1.113 92 K CB 0.320 32.897 32.500 0.129 0.000 0.850 92 K HN 0.515 nan 8.250 nan 0.000 0.503 93 G N 0.746 109.655 108.800 0.183 0.000 2.132 93 G HA2 -0.223 3.738 3.960 0.003 0.000 0.234 93 G HA3 -0.223 3.738 3.960 0.003 0.000 0.234 93 G C 0.308 175.397 174.900 0.315 0.000 0.989 93 G CA -0.205 45.051 45.100 0.259 0.000 0.676 93 G HN 0.476 nan 8.290 nan 0.000 0.522 94 G N -0.612 108.272 108.800 0.139 0.000 2.522 94 G HA2 0.699 4.661 3.960 0.003 0.000 0.304 94 G HA3 0.699 4.661 3.960 0.003 0.000 0.304 94 G C 1.168 175.803 174.900 -0.442 0.000 1.210 94 G CA -0.378 44.664 45.100 -0.096 0.000 0.960 94 G HN 0.986 nan 8.290 nan 0.000 0.497 95 I N -2.006 118.065 120.570 -0.831 0.000 3.783 95 I HA 0.442 4.614 4.170 0.003 0.000 0.310 95 I C 1.156 177.034 176.117 -0.399 0.000 1.274 95 I CA 0.302 61.158 61.300 -0.740 0.000 1.294 95 I CB -0.474 36.859 38.000 -1.112 0.000 1.051 95 I HN 0.908 nan 8.210 nan 0.000 0.435 96 G N 2.504 111.134 108.800 -0.284 0.000 2.697 96 G HA2 -0.339 3.623 3.960 0.003 0.000 0.240 96 G HA3 -0.339 3.623 3.960 0.003 0.000 0.240 96 G C -0.248 174.560 174.900 -0.153 0.000 1.346 96 G CA 0.158 45.162 45.100 -0.161 0.000 0.887 96 G HN 0.563 nan 8.290 nan 0.000 0.569 97 N N 0.950 119.589 118.700 -0.101 0.000 3.245 97 N HA 0.265 5.006 4.740 0.003 0.000 0.296 97 N C 1.153 176.607 175.510 -0.093 0.000 1.254 97 N CA 0.086 53.087 53.050 -0.083 0.000 1.190 97 N CB -0.504 37.955 38.487 -0.047 0.000 1.460 97 N HN 0.669 nan 8.380 nan 0.000 0.538 98 I N -1.160 119.321 120.570 -0.148 0.000 2.892 98 I HA 0.022 4.194 4.170 0.003 0.000 0.287 98 I C 0.912 176.954 176.117 -0.125 0.000 1.205 98 I CA 0.022 61.224 61.300 -0.162 0.000 1.409 98 I CB 0.882 38.706 38.000 -0.294 0.000 1.367 98 I HN 0.010 nan 8.210 nan 0.000 0.597 99 K N 2.542 122.914 120.400 -0.047 0.000 2.314 99 K HA 0.049 4.371 4.320 0.003 0.000 0.198 99 K C 0.524 177.172 176.600 0.081 0.000 1.045 99 K CA 0.244 56.553 56.287 0.036 0.000 0.988 99 K CB -0.128 32.431 32.500 0.097 0.000 0.783 99 K HN 0.771 nan 8.250 nan 0.000 0.484 100 H N -0.460 118.634 119.070 0.040 0.000 2.495 100 H HA 0.241 4.799 4.556 0.003 0.000 0.350 100 H C -0.597 174.759 175.328 0.046 0.000 1.202 100 H CA -0.372 55.709 56.048 0.055 0.000 1.322 100 H CB 0.574 30.343 29.762 0.011 0.000 1.544 100 H HN -0.292 nan 8.280 nan 0.000 0.565 101 T N 2.335 116.996 114.554 0.179 0.000 2.884 101 T HA 0.293 4.645 4.350 0.003 0.000 0.298 101 T C 0.495 175.175 174.700 -0.033 0.000 0.998 101 T CA -0.444 61.696 62.100 0.066 0.000 1.124 101 T CB 0.158 69.121 68.868 0.158 0.000 0.931 101 T HN 0.306 nan 8.240 nan 0.000 0.531 102 L N 3.932 125.067 121.223 -0.147 0.000 2.305 102 L HA 0.488 4.829 4.340 0.003 0.000 0.284 102 L C -0.208 176.584 176.870 -0.129 0.000 1.013 102 L CA -0.805 53.909 54.840 -0.210 0.000 0.819 102 L CB 1.134 42.959 42.059 -0.391 0.000 1.227 102 L HN 0.396 nan 8.230 nan 0.000 0.417 103 L N 1.942 123.083 121.223 -0.136 0.000 2.375 103 L HA 0.387 4.729 4.340 0.003 0.000 0.271 103 L C 0.504 177.406 176.870 0.053 0.000 1.107 103 L CA -0.183 54.608 54.840 -0.081 0.000 0.806 103 L CB 1.633 43.582 42.059 -0.183 0.000 1.146 103 L HN 0.537 nan 8.230 nan 0.000 0.447 104 S N 0.560 116.264 115.700 0.007 0.000 2.448 104 S HA 0.152 4.623 4.470 0.003 0.000 0.320 104 S C -0.342 174.220 174.600 -0.065 0.000 1.071 104 S CA -0.691 57.484 58.200 -0.042 0.000 1.113 104 S CB 0.556 63.668 63.200 -0.147 0.000 0.972 104 S HN 0.589 nan 8.310 nan 0.000 0.465 105 D N 4.916 125.278 120.400 -0.063 0.000 3.057 105 D HA 0.157 4.799 4.640 0.003 0.000 0.246 105 D C 1.029 177.304 176.300 -0.042 0.000 1.238 105 D CA -0.348 53.628 54.000 -0.041 0.000 0.949 105 D CB -0.243 40.548 40.800 -0.016 0.000 1.086 105 D HN 0.570 nan 8.370 nan 0.000 0.487 106 I N 0.640 121.178 120.570 -0.053 0.000 2.454 106 I HA -0.180 3.992 4.170 0.003 0.000 0.254 106 I C 2.104 178.204 176.117 -0.029 0.000 1.156 106 I CA 1.517 62.786 61.300 -0.052 0.000 1.433 106 I CB -0.028 37.935 38.000 -0.062 0.000 1.082 106 I HN 0.307 nan 8.210 nan 0.000 0.432 107 T N -3.558 110.988 114.554 -0.013 0.000 3.081 107 T HA 0.066 4.418 4.350 0.003 0.000 0.255 107 T C 1.247 175.948 174.700 0.002 0.000 1.113 107 T CA 0.463 62.562 62.100 -0.001 0.000 1.082 107 T CB -0.159 68.718 68.868 0.014 0.000 0.939 107 T HN 0.421 nan 8.240 nan 0.000 0.506 108 K N 0.172 120.572 120.400 -0.001 0.000 3.547 108 K HA -0.220 4.102 4.320 0.003 0.000 0.309 108 K C 1.541 178.152 176.600 0.019 0.000 1.324 108 K CA 0.893 57.181 56.287 0.001 0.000 0.988 108 K CB -2.278 30.216 32.500 -0.009 0.000 1.261 108 K HN 0.658 nan 8.250 nan 0.000 0.444 109 S N 0.435 116.156 115.700 0.036 0.000 2.402 109 S HA -0.066 4.406 4.470 0.003 0.000 0.229 109 S C 1.760 176.416 174.600 0.093 0.000 1.021 109 S CA 1.202 59.437 58.200 0.059 0.000 0.974 109 S CB -0.240 63.002 63.200 0.069 0.000 0.800 109 S HN 0.364 nan 8.310 nan 0.000 0.484 110 I N 2.060 122.696 120.570 0.110 0.000 2.252 110 I HA -0.129 4.043 4.170 0.003 0.000 0.245 110 I C 2.673 178.902 176.117 0.188 0.000 1.102 110 I CA 1.248 62.661 61.300 0.188 0.000 1.385 110 I CB -0.609 37.452 38.000 0.103 0.000 1.064 110 I HN 0.276 nan 8.210 nan 0.000 0.414 111 S N 0.628 116.353 115.700 0.041 0.000 2.382 111 S HA -0.156 4.316 4.470 0.003 0.000 0.228 111 S C 1.964 176.518 174.600 -0.077 0.000 1.027 111 S CA 1.194 59.290 58.200 -0.174 0.000 0.991 111 S CB -0.203 62.904 63.200 -0.156 0.000 0.823 111 S HN 0.366 nan 8.310 nan 0.000 0.469 112 K N 0.942 121.340 120.400 -0.004 0.000 2.057 112 K HA -0.093 4.229 4.320 0.003 0.000 0.207 112 K C 1.574 178.191 176.600 0.029 0.000 1.049 112 K CA 1.423 57.716 56.287 0.010 0.000 0.931 112 K CB -0.178 32.332 32.500 0.017 0.000 0.714 112 K HN 0.228 nan 8.250 nan 0.000 0.440 113 D N -0.236 120.196 120.400 0.053 0.000 2.178 113 D HA -0.123 4.519 4.640 0.003 0.000 0.202 113 D C 1.210 177.443 176.300 -0.112 0.000 0.974 113 D CA 1.219 55.215 54.000 -0.006 0.000 0.841 113 D CB -0.034 40.772 40.800 0.011 0.000 0.953 113 D HN 0.235 nan 8.370 nan 0.000 0.478 114 Y N 0.441 120.703 120.300 -0.062 0.000 2.461 114 Y HA 0.085 4.637 4.550 0.003 0.000 0.277 114 Y C 0.005 175.962 175.900 0.094 0.000 1.182 114 Y CA -0.178 57.892 58.100 -0.051 0.000 1.276 114 Y CB -0.682 37.694 38.460 -0.140 0.000 1.087 114 Y HN -0.105 nan 8.280 nan 0.000 0.519 115 N N -1.002 117.775 118.700 0.129 0.000 2.705 115 N HA -0.178 4.564 4.740 0.003 0.000 0.255 115 N C 0.072 175.596 175.510 0.023 0.000 1.008 115 N CA 0.767 53.865 53.050 0.079 0.000 0.742 115 N CB -1.315 37.237 38.487 0.109 0.000 0.906 115 N HN 0.293 nan 8.380 nan 0.000 0.541 116 V N -3.924 115.942 119.914 -0.081 0.000 3.330 116 V HA 0.297 4.419 4.120 0.003 0.000 0.309 116 V C 0.616 176.648 176.094 -0.104 0.000 1.481 116 V CA -0.370 61.844 62.300 -0.145 0.000 1.068 116 V CB 0.415 32.017 31.823 -0.369 0.000 0.935 116 V HN 0.332 nan 8.190 nan 0.000 0.453 117 L N 2.162 123.346 121.223 -0.064 0.000 2.418 117 L HA 0.402 4.743 4.340 0.003 0.000 0.274 117 L C -0.596 176.321 176.870 0.078 0.000 1.135 117 L CA -0.158 54.676 54.840 -0.011 0.000 0.870 117 L CB 1.112 43.155 42.059 -0.026 0.000 1.154 117 L HN 0.449 nan 8.230 nan 0.000 0.462 118 F N 4.949 124.866 119.950 -0.055 0.000 2.404 118 F HA 0.214 4.742 4.527 0.003 0.000 0.354 118 F C 0.602 176.386 175.800 -0.026 0.000 1.122 118 F CA -0.460 57.519 58.000 -0.034 0.000 1.080 118 F CB 0.480 39.465 39.000 -0.026 0.000 1.131 118 F HN 0.595 nan 8.300 nan 0.000 0.471 119 D N 4.549 124.635 120.400 -0.524 0.000 2.772 119 D HA -0.260 4.382 4.640 0.003 0.000 0.233 119 D C 0.002 176.201 176.300 -0.169 0.000 1.143 119 D CA 1.624 55.380 54.000 -0.407 0.000 0.700 119 D CB -0.939 39.575 40.800 -0.477 0.000 1.076 119 D HN 0.818 nan 8.370 nan 0.000 0.430 120 D N -2.525 117.809 120.400 -0.111 0.000 2.955 120 D HA -0.222 4.420 4.640 0.003 0.000 0.226 120 D C 0.816 177.093 176.300 -0.037 0.000 1.178 120 D CA 1.477 55.441 54.000 -0.060 0.000 0.808 120 D CB -1.155 39.609 40.800 -0.060 0.000 1.099 120 D HN 0.428 nan 8.370 nan 0.000 0.421 121 S N -1.640 114.049 115.700 -0.019 0.000 3.334 121 S HA 0.278 4.750 4.470 0.003 0.000 0.224 121 S C 0.651 175.262 174.600 0.017 0.000 0.959 121 S CA 0.493 58.695 58.200 0.004 0.000 0.815 121 S CB 1.338 64.552 63.200 0.023 0.000 0.861 121 S HN 0.261 nan 8.310 nan 0.000 0.596 122 V N 1.245 121.194 119.914 0.059 0.000 3.040 122 V HA 0.866 4.988 4.120 0.003 0.000 0.312 122 V C -0.428 175.696 176.094 0.052 0.000 1.115 122 V CA -1.035 61.289 62.300 0.040 0.000 0.998 122 V CB 1.722 33.572 31.823 0.044 0.000 1.042 122 V HN 0.449 nan 8.190 nan 0.000 0.433 123 S N 2.941 118.639 115.700 -0.004 0.000 2.584 123 S HA 0.675 5.147 4.470 0.003 0.000 0.273 123 S C -0.099 174.493 174.600 -0.013 0.000 1.311 123 S CA -0.654 57.520 58.200 -0.044 0.000 1.034 123 S CB 0.726 63.873 63.200 -0.089 0.000 0.939 123 S HN 0.785 nan 8.310 nan 0.000 0.513 124 L N 1.725 122.923 121.223 -0.042 0.000 2.472 124 L HA 0.319 4.661 4.340 0.003 0.000 0.260 124 L C 1.162 178.037 176.870 0.008 0.000 1.209 124 L CA -0.583 54.227 54.840 -0.050 0.000 0.817 124 L CB 0.279 42.295 42.059 -0.071 0.000 1.106 124 L HN 0.657 nan 8.230 nan 0.000 0.479 125 R N 1.598 122.097 120.500 -0.002 0.000 2.387 125 R HA 0.370 4.712 4.340 0.003 0.000 0.321 125 R C -0.579 175.706 176.300 -0.025 0.000 1.174 125 R CA -0.192 55.918 56.100 0.016 0.000 1.002 125 R CB 0.057 30.335 30.300 -0.037 0.000 1.028 125 R HN 0.588 nan 8.270 nan 0.000 0.482 126 A N 4.019 126.892 122.820 0.089 0.000 2.371 126 A HA 0.579 4.901 4.320 0.003 0.000 0.311 126 A C -0.909 176.815 177.584 0.232 0.000 1.068 126 A CA -0.623 51.499 52.037 0.142 0.000 0.744 126 A CB 0.913 20.046 19.000 0.222 0.000 1.239 126 A HN 0.615 nan 8.150 nan 0.000 0.435 127 F N 1.852 121.940 119.950 0.230 0.000 2.415 127 F HA 0.516 5.045 4.527 0.003 0.000 0.348 127 F C -0.155 175.786 175.800 0.235 0.000 1.119 127 F CA -0.794 57.342 58.000 0.227 0.000 1.069 127 F CB 2.128 41.277 39.000 0.249 0.000 1.124 127 F HN 0.278 nan 8.300 nan 0.000 0.472 128 V N 5.568 125.736 119.914 0.424 0.000 2.443 128 V HA 0.257 4.379 4.120 0.003 0.000 0.293 128 V C -0.771 175.479 176.094 0.261 0.000 1.021 128 V CA -0.698 61.809 62.300 0.344 0.000 0.848 128 V CB 1.710 33.716 31.823 0.304 0.000 0.998 128 V HN 0.429 nan 8.190 nan 0.000 0.424 129 L N 7.197 128.598 121.223 0.297 0.000 2.265 129 L HA 0.632 4.974 4.340 0.003 0.000 0.289 129 L C -0.470 176.548 176.870 0.247 0.000 1.033 129 L CA 0.206 55.181 54.840 0.226 0.000 0.814 129 L CB 0.844 43.028 42.059 0.209 0.000 1.203 129 L HN 0.525 nan 8.230 nan 0.000 0.423 130 I N 4.568 125.268 120.570 0.217 0.000 2.378 130 I HA 0.314 4.486 4.170 0.003 0.000 0.291 130 I C -0.210 176.033 176.117 0.210 0.000 0.992 130 I CA -0.874 60.555 61.300 0.215 0.000 1.154 130 I CB 1.468 39.591 38.000 0.205 0.000 1.315 130 I HN 0.615 nan 8.210 nan 0.000 0.448 131 D N 5.303 125.815 120.400 0.187 0.000 2.414 131 D HA 0.127 4.769 4.640 0.003 0.000 0.259 131 D C 0.831 177.044 176.300 -0.144 0.000 1.269 131 D CA -0.345 53.714 54.000 0.098 0.000 1.028 131 D CB 0.699 41.594 40.800 0.158 0.000 1.093 131 D HN 0.471 nan 8.370 nan 0.000 0.545 132 M N -0.657 118.685 119.600 -0.431 0.000 2.460 132 M HA -0.039 4.443 4.480 0.003 0.000 0.263 132 M C 0.687 176.915 176.300 -0.119 0.000 1.071 132 M CA 0.952 56.054 55.300 -0.330 0.000 1.096 132 M CB -0.613 31.723 32.600 -0.440 0.000 1.408 132 M HN 0.399 nan 8.290 nan 0.000 0.463 133 N N -0.156 118.505 118.700 -0.065 0.000 2.322 133 N HA 0.138 4.880 4.740 0.003 0.000 0.194 133 N C 0.693 176.220 175.510 0.028 0.000 1.126 133 N CA 0.236 53.281 53.050 -0.008 0.000 0.845 133 N CB 0.472 38.963 38.487 0.006 0.000 0.976 133 N HN 0.437 nan 8.380 nan 0.000 0.475 134 G N 1.245 110.070 108.800 0.042 0.000 2.182 134 G HA2 -0.268 3.694 3.960 0.003 0.000 0.248 134 G HA3 -0.268 3.694 3.960 0.003 0.000 0.248 134 G C -0.173 174.791 174.900 0.106 0.000 1.042 134 G CA -0.138 45.012 45.100 0.084 0.000 0.775 134 G HN 0.267 nan 8.290 nan 0.000 0.501 135 I N 0.359 120.996 120.570 0.111 0.000 2.404 135 I HA 0.363 4.535 4.170 0.003 0.000 0.293 135 I C 0.764 176.988 176.117 0.180 0.000 0.992 135 I CA -1.269 60.111 61.300 0.134 0.000 1.149 135 I CB 1.995 40.063 38.000 0.113 0.000 1.315 135 I HN -0.115 nan 8.210 nan 0.000 0.446 136 V N 6.987 127.034 119.914 0.220 0.000 2.479 136 V HA 0.017 4.139 4.120 0.003 0.000 0.281 136 V C 0.887 177.122 176.094 0.234 0.000 1.031 136 V CA 0.037 62.504 62.300 0.278 0.000 1.038 136 V CB 0.730 32.804 31.823 0.418 0.000 0.981 136 V HN 0.764 nan 8.190 nan 0.000 0.478 137 Q N 2.564 122.507 119.800 0.238 0.000 2.378 137 Q HA 0.178 4.519 4.340 0.003 0.000 0.216 137 Q C 0.276 176.426 176.000 0.250 0.000 0.892 137 Q CA 0.405 56.334 55.803 0.210 0.000 0.931 137 Q CB 0.668 29.526 28.738 0.201 0.000 1.086 137 Q HN 0.929 nan 8.270 nan 0.000 0.528 138 H N -0.794 118.372 119.070 0.159 0.000 3.029 138 H HA 0.538 5.096 4.556 0.003 0.000 0.358 138 H C -2.098 173.353 175.328 0.204 0.000 1.129 138 H CA -0.784 55.354 56.048 0.149 0.000 1.230 138 H CB 1.256 31.093 29.762 0.125 0.000 1.827 138 H HN -0.023 nan 8.280 nan 0.000 0.530 139 L N 5.390 126.363 121.223 -0.416 0.000 2.436 139 L HA 0.608 4.949 4.340 0.003 0.000 0.268 139 L C -2.118 174.544 176.870 -0.347 0.000 0.974 139 L CA -0.642 54.081 54.840 -0.195 0.000 0.826 139 L CB 1.722 43.770 42.059 -0.018 0.000 1.291 139 L HN 0.742 nan 8.230 nan 0.000 0.406 140 L N 5.687 126.864 121.223 -0.078 0.000 2.439 140 L HA 0.793 5.135 4.340 0.003 0.000 0.270 140 L C -1.637 175.256 176.870 0.038 0.000 0.972 140 L CA -0.468 54.380 54.840 0.013 0.000 0.836 140 L CB 1.989 44.179 42.059 0.220 0.000 1.255 140 L HN 0.451 nan 8.230 nan 0.000 0.404 141 V N 4.042 123.959 119.914 0.005 0.000 2.407 141 V HA 0.534 4.656 4.120 0.003 0.000 0.291 141 V C -0.503 175.574 176.094 -0.029 0.000 1.018 141 V CA -0.709 61.586 62.300 -0.009 0.000 0.842 141 V CB 1.526 33.347 31.823 -0.003 0.000 0.996 141 V HN 0.700 nan 8.190 nan 0.000 0.426 142 N N 2.894 121.562 118.700 -0.053 0.000 2.430 142 N HA 0.411 5.153 4.740 0.003 0.000 0.298 142 N C -0.189 175.272 175.510 -0.081 0.000 1.130 142 N CA -0.615 52.400 53.050 -0.058 0.000 0.894 142 N CB 1.083 39.531 38.487 -0.065 0.000 1.209 142 N HN 0.631 nan 8.380 nan 0.000 0.503 143 N N 0.381 119.027 118.700 -0.090 0.000 2.399 143 N HA 0.086 4.828 4.740 0.003 0.000 0.250 143 N C 1.051 176.485 175.510 -0.127 0.000 1.272 143 N CA -0.249 52.711 53.050 -0.149 0.000 0.928 143 N CB 0.514 38.922 38.487 -0.133 0.000 1.158 143 N HN 0.347 nan 8.380 nan 0.000 0.463 144 L N 1.592 122.709 121.223 -0.177 0.000 2.189 144 L HA -0.136 4.206 4.340 0.003 0.000 0.214 144 L C 1.976 178.838 176.870 -0.014 0.000 1.097 144 L CA 1.827 56.611 54.840 -0.094 0.000 0.764 144 L CB -0.752 41.239 42.059 -0.113 0.000 0.900 144 L HN 0.736 nan 8.230 nan 0.000 0.436 145 A N -1.459 121.350 122.820 -0.019 0.000 2.178 145 A HA 0.156 4.478 4.320 0.003 0.000 0.211 145 A C 0.822 178.413 177.584 0.013 0.000 1.157 145 A CA 0.262 52.308 52.037 0.015 0.000 0.780 145 A CB -0.193 18.811 19.000 0.006 0.000 0.828 145 A HN 0.145 nan 8.150 nan 0.000 0.476 146 I N 1.079 121.645 120.570 -0.007 0.000 2.328 146 I HA 0.340 4.512 4.170 0.003 0.000 0.287 146 I C 0.812 176.921 176.117 -0.013 0.000 1.012 146 I CA -0.748 60.547 61.300 -0.008 0.000 1.195 146 I CB 0.147 38.137 38.000 -0.017 0.000 1.350 146 I HN 0.097 nan 8.210 nan 0.000 0.464 147 G N 7.288 116.087 108.800 -0.002 0.000 2.527 147 G HA2 0.424 4.386 3.960 0.003 0.000 0.248 147 G HA3 0.424 4.386 3.960 0.003 0.000 0.248 147 G C 0.320 175.206 174.900 -0.023 0.000 1.231 147 G CA -0.570 44.523 45.100 -0.011 0.000 0.838 147 G HN 0.661 nan 8.290 nan 0.000 0.570 148 R N -0.296 120.175 120.500 -0.048 0.000 2.700 148 R HA 0.663 5.005 4.340 0.003 0.000 0.253 148 R C -0.636 175.705 176.300 0.068 0.000 1.091 148 R CA -0.751 55.340 56.100 -0.015 0.000 1.104 148 R CB 0.888 31.103 30.300 -0.141 0.000 1.202 148 R HN 0.393 nan 8.270 nan 0.000 0.532 149 S N -0.248 115.536 115.700 0.139 0.000 2.442 149 S HA 0.134 4.606 4.470 0.003 0.000 0.297 149 S C 0.625 175.322 174.600 0.163 0.000 1.131 149 S CA -0.815 57.456 58.200 0.118 0.000 1.092 149 S CB 1.440 64.689 63.200 0.081 0.000 0.998 149 S HN 0.495 nan 8.310 nan 0.000 0.478 150 V N 4.395 124.362 119.914 0.088 0.000 2.591 150 V HA -0.017 4.105 4.120 0.003 0.000 0.249 150 V C 1.559 177.628 176.094 -0.042 0.000 1.053 150 V CA 1.878 64.203 62.300 0.042 0.000 1.068 150 V CB -0.507 31.329 31.823 0.022 0.000 0.689 150 V HN 0.937 nan 8.190 nan 0.000 0.462 151 D N 0.001 120.376 120.400 -0.042 0.000 2.182 151 D HA -0.208 4.434 4.640 0.003 0.000 0.201 151 D C 2.020 178.285 176.300 -0.058 0.000 0.986 151 D CA 1.703 55.660 54.000 -0.071 0.000 0.847 151 D CB 0.069 40.836 40.800 -0.054 0.000 0.942 151 D HN 0.580 nan 8.370 nan 0.000 0.467 152 E N 1.036 121.229 120.200 -0.012 0.000 2.046 152 E HA -0.122 4.229 4.350 0.003 0.000 0.190 152 E C 2.136 178.705 176.600 -0.052 0.000 0.982 152 E CA 0.677 57.078 56.400 0.001 0.000 0.800 152 E CB -0.253 29.486 29.700 0.066 0.000 0.756 152 E HN 0.365 nan 8.360 nan 0.000 0.449 153 I N -0.494 120.027 120.570 -0.082 0.000 2.394 153 I HA -0.135 4.037 4.170 0.003 0.000 0.251 153 I C 1.912 177.923 176.117 -0.177 0.000 1.136 153 I CA 0.635 61.804 61.300 -0.218 0.000 1.425 153 I CB -0.524 37.202 38.000 -0.457 0.000 1.079 153 I HN 0.062 nan 8.210 nan 0.000 0.425 154 L N 0.855 121.984 121.223 -0.156 0.000 2.046 154 L HA -0.108 4.234 4.340 0.003 0.000 0.208 154 L C 2.733 179.534 176.870 -0.116 0.000 1.077 154 L CA 1.620 56.352 54.840 -0.181 0.000 0.747 154 L CB -1.262 40.636 42.059 -0.268 0.000 0.896 154 L HN 0.361 nan 8.230 nan 0.000 0.432 155 R N -0.491 119.958 120.500 -0.085 0.000 2.081 155 R HA -0.171 4.171 4.340 0.003 0.000 0.235 155 R C 2.161 178.476 176.300 0.024 0.000 1.131 155 R CA 1.256 57.345 56.100 -0.018 0.000 0.960 155 R CB -0.020 30.271 30.300 -0.015 0.000 0.856 155 R HN 0.209 nan 8.270 nan 0.000 0.436 156 I N 1.164 121.693 120.570 -0.069 0.000 2.179 156 I HA -0.286 3.886 4.170 0.003 0.000 0.242 156 I C 2.400 178.467 176.117 -0.083 0.000 1.088 156 I CA 1.390 62.614 61.300 -0.126 0.000 1.357 156 I CB -0.929 36.831 38.000 -0.400 0.000 1.051 156 I HN 0.245 nan 8.210 nan 0.000 0.409 157 I N 0.736 121.245 120.570 -0.102 0.000 2.208 157 I HA -0.318 3.854 4.170 0.003 0.000 0.245 157 I C 2.176 178.264 176.117 -0.048 0.000 1.097 157 I CA 1.436 62.675 61.300 -0.100 0.000 1.363 157 I CB -0.473 37.455 38.000 -0.120 0.000 1.051 157 I HN 0.190 nan 8.210 nan 0.000 0.413 158 D N 0.967 121.385 120.400 0.029 0.000 2.117 158 D HA -0.153 4.489 4.640 0.003 0.000 0.197 158 D C 2.260 178.734 176.300 0.289 0.000 0.987 158 D CA 1.629 55.734 54.000 0.174 0.000 0.829 158 D CB -0.175 40.749 40.800 0.208 0.000 0.961 158 D HN 0.374 nan 8.370 nan 0.000 0.460 159 A N 0.492 123.444 122.820 0.220 0.000 1.898 159 A HA -0.103 4.219 4.320 0.003 0.000 0.216 159 A C 2.375 179.924 177.584 -0.058 0.000 1.181 159 A CA 0.796 52.796 52.037 -0.061 0.000 0.620 159 A CB -0.623 18.368 19.000 -0.015 0.000 0.819 159 A HN 0.182 nan 8.150 nan 0.000 0.442 160 I N -0.578 120.002 120.570 0.017 0.000 2.252 160 I HA -0.294 3.878 4.170 0.003 0.000 0.245 160 I C 2.733 178.915 176.117 0.107 0.000 1.102 160 I CA 1.455 62.797 61.300 0.071 0.000 1.385 160 I CB -0.358 37.685 38.000 0.072 0.000 1.064 160 I HN 0.409 nan 8.210 nan 0.000 0.414 161 Q N -0.619 119.214 119.800 0.056 0.000 2.224 161 Q HA -0.216 4.126 4.340 0.003 0.000 0.203 161 Q C 2.185 178.256 176.000 0.119 0.000 0.970 161 Q CA 1.002 56.840 55.803 0.058 0.000 0.865 161 Q CB -0.204 28.515 28.738 -0.031 0.000 0.922 161 Q HN 0.579 nan 8.270 nan 0.000 0.445 162 H N -0.156 118.954 119.070 0.067 0.000 2.326 162 H HA -0.164 4.394 4.556 0.003 0.000 0.301 162 H C 2.020 177.426 175.328 0.130 0.000 1.081 162 H CA 1.944 58.067 56.048 0.125 0.000 1.334 162 H CB 0.192 29.874 29.762 -0.133 0.000 1.385 162 H HN 0.351 nan 8.280 nan 0.000 0.504 163 H N 0.648 119.738 119.070 0.033 0.000 2.387 163 H HA -0.072 4.486 4.556 0.003 0.000 0.299 163 H C 2.188 177.514 175.328 -0.003 0.000 1.090 163 H CA 1.989 58.036 56.048 -0.003 0.000 1.332 163 H CB 0.049 29.791 29.762 -0.033 0.000 1.386 163 H HN 0.448 nan 8.280 nan 0.000 0.516 164 E N -0.248 119.886 120.200 -0.109 0.000 2.077 164 E HA -0.184 4.168 4.350 0.003 0.000 0.193 164 E C 2.099 178.580 176.600 -0.199 0.000 0.989 164 E CA 1.261 57.572 56.400 -0.149 0.000 0.800 164 E CB 0.050 29.767 29.700 0.028 0.000 0.746 164 E HN 0.326 nan 8.360 nan 0.000 0.452 165 K N -0.157 120.113 120.400 -0.218 0.000 2.031 165 K HA -0.108 4.214 4.320 0.003 0.000 0.205 165 K C 1.407 177.677 176.600 -0.550 0.000 1.049 165 K CA 1.309 57.349 56.287 -0.412 0.000 0.939 165 K CB 0.008 32.170 32.500 -0.563 0.000 0.717 165 K HN 0.128 nan 8.250 nan 0.000 0.438 166 Y N -1.865 118.278 120.300 -0.262 0.000 2.522 166 Y HA 0.263 4.815 4.550 0.003 0.000 0.277 166 Y C 1.626 177.417 175.900 -0.181 0.000 1.104 166 Y CA 0.414 58.379 58.100 -0.224 0.000 1.260 166 Y CB 0.771 39.050 38.460 -0.302 0.000 1.151 166 Y HN 0.269 nan 8.280 nan 0.000 0.539 167 G N 0.041 108.767 108.800 -0.122 0.000 2.217 167 G HA2 -0.290 3.672 3.960 0.003 0.000 0.246 167 G HA3 -0.290 3.672 3.960 0.003 0.000 0.246 167 G C -0.135 174.798 174.900 0.056 0.000 0.990 167 G CA 0.169 45.177 45.100 -0.153 0.000 0.627 167 G HN 0.309 nan 8.290 nan 0.000 0.522 168 D N -0.088 120.374 120.400 0.102 0.000 2.400 168 D HA 0.436 5.078 4.640 0.003 0.000 0.238 168 D C 0.463 176.868 176.300 0.176 0.000 1.157 168 D CA 0.162 54.231 54.000 0.115 0.000 0.889 168 D CB 1.495 42.350 40.800 0.092 0.000 1.199 168 D HN 0.173 nan 8.370 nan 0.000 0.436 169 V N 2.177 122.108 119.914 0.028 0.000 2.532 169 V HA 0.221 4.343 4.120 0.003 0.000 0.295 169 V C -0.344 175.599 176.094 -0.253 0.000 1.041 169 V CA -0.653 61.589 62.300 -0.096 0.000 0.926 169 V CB 1.543 33.302 31.823 -0.107 0.000 0.992 169 V HN 0.702 nan 8.190 nan 0.000 0.457 170 C N 8.195 127.286 119.300 -0.349 0.000 2.285 170 C HA 0.495 4.957 4.460 0.003 0.000 0.335 170 C C -1.431 173.382 174.990 -0.295 0.000 1.267 170 C CA -1.046 57.659 59.018 -0.522 0.000 1.762 170 C CB 0.109 27.437 27.740 -0.687 0.000 2.365 170 C HN 0.767 nan 8.230 nan 0.000 0.527 171 P HA 0.335 nan 4.420 nan 0.000 0.289 171 P C -0.499 176.796 177.300 -0.010 0.000 1.299 171 P CA -0.231 62.746 63.100 -0.206 0.000 0.766 171 P CB 0.527 31.947 31.700 -0.467 0.000 1.226 172 A N 0.088 122.925 122.820 0.028 0.000 2.540 172 A HA 0.075 4.397 4.320 0.003 0.000 0.239 172 A C 0.628 178.282 177.584 0.117 0.000 1.061 172 A CA 0.509 52.590 52.037 0.073 0.000 0.758 172 A CB -1.673 17.370 19.000 0.072 0.000 0.991 172 A HN 0.725 nan 8.150 nan 0.000 0.502 173 N N -0.873 117.892 118.700 0.107 0.000 2.782 173 N HA -0.204 4.538 4.740 0.003 0.000 0.251 173 N C -0.524 175.052 175.510 0.110 0.000 1.101 173 N CA 1.036 54.141 53.050 0.091 0.000 0.764 173 N CB -1.445 37.080 38.487 0.063 0.000 1.122 173 N HN 0.838 nan 8.380 nan 0.000 0.561 174 W N 2.725 124.003 121.300 -0.038 0.000 2.308 174 W HA 0.137 4.799 4.660 0.003 0.000 0.324 174 W C 0.255 176.729 176.519 -0.076 0.000 1.387 174 W CA 0.191 57.497 57.345 -0.064 0.000 1.250 174 W CB 0.488 29.884 29.460 -0.106 0.000 1.257 174 W HN 0.048 nan 8.180 nan 0.000 0.554 175 Q N 4.470 123.771 119.800 -0.831 0.000 2.333 175 Q HA 0.386 4.727 4.340 0.003 0.000 0.266 175 Q C -0.835 174.125 176.000 -1.733 0.000 1.053 175 Q CA -1.124 54.115 55.803 -0.940 0.000 0.890 175 Q CB 1.157 29.597 28.738 -0.497 0.000 1.337 175 Q HN 0.449 nan 8.270 nan 0.000 0.474 176 K N 0.341 120.099 120.400 -1.069 0.000 2.276 176 K HA 0.431 4.753 4.320 0.003 0.000 0.283 176 K C 0.160 176.503 176.600 -0.428 0.000 1.044 176 K CA -0.187 55.682 56.287 -0.696 0.000 0.944 176 K CB 0.719 33.039 32.500 -0.301 0.000 1.012 176 K HN 0.733 nan 8.250 nan 0.000 0.472 177 G N 3.825 112.433 108.800 -0.321 0.000 4.190 177 G HA2 0.116 4.078 3.960 0.003 0.000 0.328 177 G HA3 0.116 4.078 3.960 0.003 0.000 0.328 177 G C -0.214 174.518 174.900 -0.279 0.000 1.364 177 G CA -0.431 44.496 45.100 -0.289 0.000 1.259 177 G HN 0.430 nan 8.290 nan 0.000 0.525 178 K N 0.091 120.182 120.400 -0.514 0.000 2.180 178 K HA 0.246 4.568 4.320 0.003 0.000 0.251 178 K C 0.313 176.908 176.600 -0.009 0.000 1.014 178 K CA -0.462 55.642 56.287 -0.305 0.000 0.913 178 K CB 1.892 34.149 32.500 -0.405 0.000 1.008 178 K HN 0.165 nan 8.250 nan 0.000 0.490 179 V N 2.796 122.800 119.914 0.150 0.000 2.521 179 V HA -0.000 4.122 4.120 0.003 0.000 0.286 179 V C 0.262 176.596 176.094 0.401 0.000 1.034 179 V CA 0.264 62.725 62.300 0.269 0.000 1.045 179 V CB 0.519 32.480 31.823 0.230 0.000 0.974 179 V HN 0.920 nan 8.190 nan 0.000 0.480 180 S N 7.463 123.325 115.700 0.270 0.000 2.566 180 S HA 0.703 5.175 4.470 0.003 0.000 0.277 180 S C -0.213 174.391 174.600 0.007 0.000 1.150 180 S CA -0.687 57.539 58.200 0.043 0.000 1.032 180 S CB 1.318 64.499 63.200 -0.032 0.000 1.157 180 S HN 0.975 nan 8.310 nan 0.000 0.507 181 M N 1.135 120.690 119.600 -0.076 0.000 2.325 181 M HA 0.332 4.814 4.480 0.003 0.000 0.285 181 M C -1.910 174.377 176.300 -0.021 0.000 1.119 181 M CA -0.549 54.716 55.300 -0.058 0.000 0.959 181 M CB 1.915 34.386 32.600 -0.215 0.000 1.737 181 M HN 0.926 nan 8.290 nan 0.000 0.486 182 K N 4.930 125.341 120.400 0.020 0.000 2.322 182 K HA 0.424 4.746 4.320 0.003 0.000 0.283 182 K C -2.462 174.149 176.600 0.018 0.000 1.042 182 K CA -1.356 54.948 56.287 0.029 0.000 0.958 182 K CB 0.283 32.806 32.500 0.039 0.000 0.984 182 K HN 0.320 nan 8.250 nan 0.000 0.473 183 P HA -0.032 nan 4.420 nan 0.000 0.235 183 P C -1.071 176.240 177.300 0.019 0.000 1.765 183 P CA -0.004 63.105 63.100 0.014 0.000 1.034 183 P CB -0.110 31.607 31.700 0.028 0.000 1.984 184 S N -0.867 114.845 115.700 0.019 0.000 2.685 184 S HA 0.279 4.751 4.470 0.003 0.000 0.282 184 S C 0.965 175.579 174.600 0.023 0.000 1.159 184 S CA -0.784 57.429 58.200 0.022 0.000 0.833 184 S CB 1.751 64.965 63.200 0.025 0.000 1.151 184 S HN 0.171 nan 8.310 nan 0.000 0.485 185 E N 0.338 120.551 120.200 0.023 0.000 2.338 185 E HA -0.151 4.201 4.350 0.003 0.000 0.197 185 E C 1.362 177.980 176.600 0.030 0.000 1.007 185 E CA 1.476 57.891 56.400 0.024 0.000 0.849 185 E CB -0.025 29.687 29.700 0.020 0.000 0.774 185 E HN 0.790 nan 8.360 nan 0.000 0.506 186 E N -1.802 118.417 120.200 0.032 0.000 2.372 186 E HA 0.227 4.579 4.350 0.003 0.000 0.201 186 E C 1.229 177.856 176.600 0.045 0.000 0.938 186 E CA 0.516 56.937 56.400 0.035 0.000 0.944 186 E CB 0.826 30.544 29.700 0.029 0.000 0.937 186 E HN 0.183 nan 8.360 nan 0.000 0.495 187 G N 1.167 110.001 108.800 0.056 0.000 2.938 187 G HA2 -0.343 3.619 3.960 0.003 0.000 0.234 187 G HA3 -0.343 3.619 3.960 0.003 0.000 0.234 187 G C 0.885 175.826 174.900 0.068 0.000 1.707 187 G CA 0.066 45.197 45.100 0.052 0.000 1.299 187 G HN 0.362 nan 8.290 nan 0.000 0.515 188 V N 1.732 121.682 119.914 0.060 0.000 2.469 188 V HA 0.266 4.388 4.120 0.003 0.000 0.251 188 V C 2.552 178.727 176.094 0.136 0.000 1.064 188 V CA 3.945 66.293 62.300 0.080 0.000 1.066 188 V CB -0.183 31.672 31.823 0.053 0.000 0.667 188 V HN 1.956 nan 8.190 nan 0.000 0.461 189 A N -2.327 120.553 122.820 0.100 0.000 2.150 189 A HA 0.162 4.484 4.320 0.003 0.000 0.191 189 A C 1.950 179.570 177.584 0.059 0.000 1.591 189 A CA 0.683 52.760 52.037 0.066 0.000 1.142 189 A CB -0.116 18.912 19.000 0.047 0.000 1.326 189 A HN 0.475 nan 8.150 nan 0.000 0.470 190 Q N -1.526 118.319 119.800 0.074 0.000 2.163 190 Q HA -0.080 4.261 4.340 0.003 0.000 0.198 190 Q C 1.737 177.779 176.000 0.071 0.000 0.954 190 Q CA 1.369 57.208 55.803 0.061 0.000 0.851 190 Q CB -0.163 28.614 28.738 0.065 0.000 0.928 190 Q HN 0.684 nan 8.270 nan 0.000 0.459 191 Y N 0.967 121.278 120.300 0.018 0.000 2.200 191 Y HA -0.116 4.436 4.550 0.003 0.000 0.290 191 Y C 1.534 177.446 175.900 0.019 0.000 1.137 191 Y CA 1.338 59.450 58.100 0.021 0.000 1.163 191 Y CB -0.002 38.474 38.460 0.026 0.000 0.988 191 Y HN 0.086 nan 8.280 nan 0.000 0.518 192 L N -0.105 121.175 121.223 0.095 0.000 2.700 192 L HA -0.072 4.270 4.340 0.003 0.000 0.240 192 L C 0.855 177.682 176.870 -0.072 0.000 1.162 192 L CA 0.992 55.845 54.840 0.021 0.000 0.874 192 L CB -0.338 41.776 42.059 0.091 0.000 1.001 192 L HN 0.178 nan 8.230 nan 0.000 0.447 193 S N -2.569 113.066 115.700 -0.108 0.000 2.960 193 S HA 0.166 4.638 4.470 0.003 0.000 0.256 193 S C 0.248 174.802 174.600 -0.076 0.000 1.017 193 S CA -0.236 57.923 58.200 -0.068 0.000 1.144 193 S CB 0.683 63.868 63.200 -0.024 0.000 1.109 193 S HN 0.408 nan 8.310 nan 0.000 0.638 194 T N 0.000 114.487 114.554 -0.111 0.000 3.816 194 T HA 0.000 4.352 4.350 0.003 0.000 0.228 194 T CA 0.000 61.985 62.100 -0.191 0.000 1.349 194 T CB 0.000 68.644 68.868 -0.374 0.000 0.612 194 T HN 0.000 nan 8.240 nan 0.000 0.658