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 3ix6_1_B DATA FIRST_RESID -4 DATA SEQUENCE EQIGGMRTYL DLLQHVLDHG VDRXXXXXXG TRSVFGYQMR FDLEEGFPVL DATA SEQUENCE TTKXXHLRSI IHELLWFLKG DTNIAYLKEN GVTIWDEWAD ENGDLGPVYG DATA SEQUENCE YQWRSWPAPD GRHIDQIANL LKMLHTNPQS RRLIVSAWNP ALVDEMALPP DATA SEQUENCE CHCLFQFYVA NGRLSCQLYQ RSADIFLGVP FNIASYALLT MMIAQVTGLK DATA SEQUENCE PGEFIHTLGD AHIYSNHFEQ ARLQLTRTPK KLPVMHINPD VKDLFAFRFE DATA SEQUENCE DFRLDG 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 -4 E HA 0.000 nan 4.350 nan 0.000 0.291 -4 E C 0.000 176.607 176.600 0.011 0.000 1.382 -4 E CA 0.000 56.405 56.400 0.008 0.000 0.976 -4 E CB 0.000 29.703 29.700 0.005 0.000 0.812 -3 Q N 1.012 120.821 119.800 0.014 0.000 2.307 -3 Q HA 0.754 5.094 4.340 0.000 0.000 0.261 -3 Q C 0.158 176.170 176.000 0.020 0.000 1.051 -3 Q CA 0.243 56.058 55.803 0.020 0.000 0.911 -3 Q CB 0.433 29.185 28.738 0.024 0.000 1.227 -3 Q HN 1.327 nan 8.270 nan 0.000 0.418 -2 I N 1.548 122.131 120.570 0.022 0.000 2.499 -2 I HA 0.818 4.988 4.170 0.000 0.000 0.288 -2 I C 0.182 176.318 176.117 0.031 0.000 1.048 -2 I CA -0.148 61.163 61.300 0.018 0.000 1.062 -2 I CB 1.815 39.819 38.000 0.007 0.000 1.238 -2 I HN 0.863 nan 8.210 nan 0.000 0.426 -1 G N 3.558 112.380 108.800 0.038 0.000 2.327 -1 G HA2 0.238 4.198 3.960 0.000 0.000 0.291 -1 G HA3 0.238 4.198 3.960 0.000 0.000 0.291 -1 G C 0.227 175.191 174.900 0.107 0.000 1.290 -1 G CA -0.142 44.998 45.100 0.067 0.000 0.857 -1 G HN 0.828 nan 8.290 nan 0.000 0.520 0 G N -0.507 108.402 108.800 0.181 0.000 2.421 0 G HA2 0.012 3.972 3.960 0.000 0.000 0.216 0 G HA3 0.012 3.972 3.960 0.000 0.000 0.216 0 G C 1.789 176.895 174.900 0.343 0.000 1.171 0 G CA 2.326 47.643 45.100 0.363 0.000 0.775 0 G HN 0.707 nan 8.290 nan 0.000 0.543 1 M N 0.528 120.257 119.600 0.215 0.000 2.108 1 M HA 0.049 4.529 4.480 0.000 0.000 0.261 1 M C 2.320 178.743 176.300 0.204 0.000 1.066 1 M CA 1.230 56.657 55.300 0.211 0.000 1.107 1 M CB -0.448 32.233 32.600 0.134 0.000 1.356 1 M HN 0.166 nan 8.290 nan 0.000 0.406 2 R N -0.895 119.686 120.500 0.135 0.000 2.081 2 R HA -0.101 4.239 4.340 0.000 0.000 0.235 2 R C 1.815 178.163 176.300 0.080 0.000 1.131 2 R CA 2.033 58.184 56.100 0.085 0.000 0.960 2 R CB -0.915 29.417 30.300 0.052 0.000 0.856 2 R HN 0.438 nan 8.270 nan 0.000 0.436 3 T N 0.459 115.066 114.554 0.087 0.000 2.720 3 T HA -0.204 4.146 4.350 0.000 0.000 0.268 3 T C 1.474 176.261 174.700 0.145 0.000 1.037 3 T CA 1.689 63.811 62.100 0.037 0.000 1.144 3 T CB -0.491 68.278 68.868 -0.165 0.000 0.864 3 T HN 0.369 nan 8.240 nan 0.000 0.444 4 Y N 1.618 122.011 120.300 0.155 0.000 2.200 4 Y HA 0.024 4.574 4.550 0.000 0.000 0.290 4 Y C 1.983 177.920 175.900 0.061 0.000 1.137 4 Y CA 0.865 59.053 58.100 0.146 0.000 1.163 4 Y CB -0.597 37.961 38.460 0.163 0.000 0.988 4 Y HN 0.123 nan 8.280 nan 0.000 0.518 5 L N -0.084 121.083 121.223 -0.092 0.000 2.131 5 L HA -0.220 4.120 4.340 0.000 0.000 0.210 5 L C 1.990 178.775 176.870 -0.142 0.000 1.092 5 L CA 1.490 56.218 54.840 -0.185 0.000 0.759 5 L CB -0.587 41.457 42.059 -0.026 0.000 0.903 5 L HN 0.194 nan 8.230 nan 0.000 0.435 6 D N -0.048 120.322 120.400 -0.050 0.000 2.144 6 D HA -0.186 4.454 4.640 0.000 0.000 0.199 6 D C 1.999 178.295 176.300 -0.006 0.000 0.984 6 D CA 1.015 55.020 54.000 0.008 0.000 0.834 6 D CB -0.085 40.750 40.800 0.059 0.000 0.955 6 D HN 0.151 nan 8.370 nan 0.000 0.465 7 L N 0.552 121.694 121.223 -0.134 0.000 1.994 7 L HA -0.091 4.249 4.340 0.000 0.000 0.208 7 L C 2.172 178.854 176.870 -0.313 0.000 1.071 7 L CA 1.398 55.987 54.840 -0.418 0.000 0.745 7 L CB -0.748 40.990 42.059 -0.535 0.000 0.892 7 L HN 0.030 nan 8.230 nan 0.000 0.431 8 L N -0.489 120.509 121.223 -0.375 0.000 1.997 8 L HA -0.335 4.005 4.340 0.000 0.000 0.216 8 L C 2.766 179.550 176.870 -0.143 0.000 1.074 8 L CA 2.317 56.988 54.840 -0.282 0.000 0.763 8 L CB -0.544 41.299 42.059 -0.359 0.000 0.890 8 L HN 0.576 nan 8.230 nan 0.000 0.434 9 Q N -1.086 118.650 119.800 -0.107 0.000 2.119 9 Q HA -0.286 4.055 4.340 0.000 0.000 0.201 9 Q C 2.144 178.131 176.000 -0.022 0.000 0.972 9 Q CA 1.840 57.610 55.803 -0.055 0.000 0.847 9 Q CB -0.106 28.616 28.738 -0.025 0.000 0.903 9 Q HN 0.537 nan 8.270 nan 0.000 0.433 10 H N -0.580 118.461 119.070 -0.047 0.000 2.353 10 H HA -0.083 4.473 4.556 0.000 0.000 0.300 10 H C 1.739 177.073 175.328 0.010 0.000 1.090 10 H CA 1.931 58.002 56.048 0.038 0.000 1.327 10 H CB -0.028 29.821 29.762 0.144 0.000 1.383 10 H HN 0.132 nan 8.280 nan 0.000 0.508 11 V N 0.482 120.354 119.914 -0.069 0.000 2.379 11 V HA -0.198 3.922 4.120 0.000 0.000 0.245 11 V C 2.640 178.633 176.094 -0.169 0.000 1.044 11 V CA 1.513 63.747 62.300 -0.109 0.000 1.036 11 V CB -0.561 31.224 31.823 -0.063 0.000 0.664 11 V HN 0.406 nan 8.190 nan 0.000 0.453 12 L N -0.023 121.093 121.223 -0.177 0.000 2.012 12 L HA -0.233 4.107 4.340 0.000 0.000 0.210 12 L C 2.290 178.984 176.870 -0.293 0.000 1.073 12 L CA 1.834 56.520 54.840 -0.256 0.000 0.748 12 L CB -0.672 41.267 42.059 -0.200 0.000 0.891 12 L HN 0.356 nan 8.230 nan 0.000 0.431 13 D N -1.966 118.259 120.400 -0.290 0.000 2.194 13 D HA -0.099 4.541 4.640 0.000 0.000 0.204 13 D C 1.894 177.874 176.300 -0.535 0.000 0.964 13 D CA 1.145 54.904 54.000 -0.401 0.000 0.846 13 D CB 0.075 40.624 40.800 -0.419 0.000 0.962 13 D HN 0.327 nan 8.370 nan 0.000 0.490 14 H N -1.050 117.829 119.070 -0.319 0.000 3.058 14 H HA 0.328 4.884 4.556 0.000 0.000 0.266 14 H C 0.880 176.078 175.328 -0.216 0.000 1.135 14 H CA 0.024 55.895 56.048 -0.295 0.000 1.174 14 H CB 0.500 29.990 29.762 -0.454 0.000 1.581 14 H HN -0.057 nan 8.280 nan 0.000 0.553 15 G N 1.372 110.100 108.800 -0.121 0.000 2.491 15 G HA2 0.259 4.219 3.960 0.000 0.000 0.242 15 G HA3 0.259 4.219 3.960 0.000 0.000 0.242 15 G C -0.334 174.538 174.900 -0.047 0.000 1.266 15 G CA -0.158 44.905 45.100 -0.062 0.000 0.844 15 G HN 0.098 nan 8.290 nan 0.000 0.571 16 V N 2.710 122.623 119.914 -0.002 0.000 2.394 16 V HA 0.295 4.415 4.120 0.000 0.000 0.282 16 V C -0.446 175.660 176.094 0.020 0.000 1.031 16 V CA -0.987 61.315 62.300 0.003 0.000 0.881 16 V CB 1.265 33.096 31.823 0.014 0.000 0.982 16 V HN 0.728 nan 8.190 nan 0.000 0.451 17 D N 5.632 126.050 120.400 0.029 0.000 2.357 17 D HA 0.552 5.192 4.640 0.000 0.000 0.242 17 D C 0.059 176.383 176.300 0.040 0.000 1.153 17 D CA 0.151 54.195 54.000 0.072 0.000 0.918 17 D CB 0.925 41.790 40.800 0.109 0.000 1.181 17 D HN 0.647 nan 8.370 nan 0.000 0.435 26 T N -1.029 113.488 114.554 -0.061 0.000 2.788 26 T HA 0.313 4.663 4.350 0.000 0.000 0.333 26 T C 0.508 175.265 174.700 0.096 0.000 1.090 26 T CA -0.009 62.004 62.100 -0.146 0.000 1.094 26 T CB 1.581 70.295 68.868 -0.257 0.000 0.999 26 T HN 0.643 nan 8.240 nan 0.000 0.549 27 R N 0.384 121.010 120.500 0.210 0.000 2.445 27 R HA 0.549 4.889 4.340 0.000 0.000 0.308 27 R C -0.667 175.689 176.300 0.092 0.000 0.961 27 R CA -0.458 55.737 56.100 0.158 0.000 0.862 27 R CB 1.133 31.505 30.300 0.119 0.000 1.144 27 R HN 1.028 nan 8.270 nan 0.000 0.447 28 S N 2.286 118.024 115.700 0.064 0.000 2.579 28 S HA 0.639 5.109 4.470 0.000 0.000 0.272 28 S C -0.717 173.941 174.600 0.096 0.000 1.141 28 S CA -0.688 57.568 58.200 0.094 0.000 0.843 28 S CB 1.703 64.974 63.200 0.118 0.000 1.122 28 S HN 0.518 nan 8.310 nan 0.000 0.468 29 V N -0.719 119.279 119.914 0.140 0.000 3.046 29 V HA 0.903 5.023 4.120 0.000 0.000 0.316 29 V C -1.264 174.992 176.094 0.271 0.000 1.104 29 V CA -1.022 61.393 62.300 0.193 0.000 1.006 29 V CB 1.555 33.527 31.823 0.247 0.000 1.058 29 V HN 0.968 nan 8.190 nan 0.000 0.440 30 F N 2.287 122.287 119.950 0.084 0.000 2.427 30 F HA 0.853 5.380 4.527 -0.000 0.000 0.348 30 F C 0.454 176.296 175.800 0.070 0.000 1.125 30 F CA 0.144 58.184 58.000 0.067 0.000 0.989 30 F CB 0.879 39.910 39.000 0.051 0.000 1.165 30 F HN 1.444 nan 8.300 nan 0.000 0.442 31 G N 5.063 113.632 108.800 -0.385 0.000 3.436 31 G HA2 -0.063 3.897 3.960 0.000 0.000 0.685 31 G HA3 -0.063 3.897 3.960 0.000 0.000 0.685 31 G C -1.991 172.853 174.900 -0.093 0.000 1.039 31 G CA -0.538 44.348 45.100 -0.357 0.000 0.879 31 G HN 0.985 nan 8.290 nan 0.000 0.478 32 Y N 1.104 121.256 120.300 -0.245 0.000 2.609 32 Y HA 0.750 5.300 4.550 0.000 0.000 0.336 32 Y C -0.506 175.256 175.900 -0.230 0.000 1.129 32 Y CA -0.808 57.162 58.100 -0.216 0.000 1.040 32 Y CB 2.199 40.551 38.460 -0.179 0.000 1.310 32 Y HN 0.793 nan 8.280 nan 0.000 0.460 33 Q N 4.703 124.263 119.800 -0.400 0.000 2.268 33 Q HA 0.614 4.954 4.340 0.000 0.000 0.266 33 Q C -1.926 173.933 176.000 -0.236 0.000 1.006 33 Q CA -0.677 54.977 55.803 -0.247 0.000 0.824 33 Q CB 1.841 30.413 28.738 -0.278 0.000 1.306 33 Q HN 0.796 nan 8.270 nan 0.000 0.424 34 M N 2.458 121.990 119.600 -0.114 0.000 2.535 34 M HA 0.612 5.092 4.480 0.000 0.000 0.314 34 M C -0.918 175.165 176.300 -0.362 0.000 1.153 34 M CA -0.680 54.492 55.300 -0.213 0.000 0.924 34 M CB 2.528 35.070 32.600 -0.096 0.000 1.710 34 M HN 0.397 nan 8.290 nan 0.000 0.451 35 R N 1.524 121.711 120.500 -0.523 0.000 2.494 35 R HA 0.698 5.038 4.340 0.000 0.000 0.305 35 R C -1.755 174.156 176.300 -0.647 0.000 0.959 35 R CA -0.465 55.384 56.100 -0.419 0.000 0.864 35 R CB 1.750 31.900 30.300 -0.250 0.000 1.159 35 R HN 0.474 nan 8.270 nan 0.000 0.446 36 F N 0.664 120.624 119.950 0.017 0.000 2.493 36 F HA 0.174 4.701 4.527 -0.000 0.000 0.329 36 F C 0.217 176.055 175.800 0.063 0.000 1.126 36 F CA -1.047 56.989 58.000 0.059 0.000 0.937 36 F CB 1.639 40.705 39.000 0.110 0.000 1.146 36 F HN 0.334 nan 8.300 nan 0.000 0.442 37 D N 4.061 124.574 120.400 0.188 0.000 2.352 37 D HA 0.169 4.809 4.640 0.000 0.000 0.245 37 D C 0.980 177.372 176.300 0.154 0.000 1.224 37 D CA 0.194 54.278 54.000 0.140 0.000 0.879 37 D CB 0.836 41.688 40.800 0.087 0.000 1.057 37 D HN 0.578 nan 8.370 nan 0.000 0.491 38 L N 2.892 124.210 121.223 0.158 0.000 2.265 38 L HA -0.090 4.250 4.340 0.000 0.000 0.215 38 L C 2.146 179.081 176.870 0.109 0.000 1.117 38 L CA 0.733 55.654 54.840 0.135 0.000 0.782 38 L CB -0.201 41.943 42.059 0.143 0.000 0.914 38 L HN 0.499 nan 8.230 nan 0.000 0.441 39 E N 0.259 120.517 120.200 0.096 0.000 2.268 39 E HA -0.190 4.160 4.350 0.000 0.000 0.195 39 E C 1.734 178.375 176.600 0.067 0.000 0.995 39 E CA 0.594 57.039 56.400 0.075 0.000 0.836 39 E CB 0.274 30.015 29.700 0.068 0.000 0.763 39 E HN 0.408 nan 8.360 nan 0.000 0.491 40 E N 0.006 120.252 120.200 0.076 0.000 2.358 40 E HA 0.072 4.422 4.350 0.000 0.000 0.195 40 E C 0.834 177.474 176.600 0.067 0.000 1.010 40 E CA 0.871 57.312 56.400 0.069 0.000 0.856 40 E CB 0.781 30.527 29.700 0.076 0.000 0.795 40 E HN 0.325 nan 8.360 nan 0.000 0.504 41 G N 0.449 109.295 108.800 0.076 0.000 2.369 41 G HA2 0.013 3.973 3.960 0.000 0.000 0.307 41 G HA3 0.013 3.973 3.960 0.000 0.000 0.307 41 G C -1.731 173.238 174.900 0.114 0.000 1.327 41 G CA -0.909 44.240 45.100 0.081 0.000 0.963 41 G HN 0.032 nan 8.290 nan 0.000 0.590 42 F N 3.037 122.959 119.950 -0.047 0.000 2.424 42 F HA 0.568 5.095 4.527 -0.000 0.000 0.356 42 F C -1.408 174.346 175.800 -0.077 0.000 1.110 42 F CA -2.523 55.433 58.000 -0.072 0.000 1.161 42 F CB 1.516 40.459 39.000 -0.096 0.000 1.115 42 F HN 0.154 nan 8.300 nan 0.000 0.507 43 P HA -0.002 nan 4.420 nan 0.000 0.241 43 P C -0.545 176.428 177.300 -0.545 0.000 1.760 43 P CA 0.228 63.014 63.100 -0.524 0.000 1.081 43 P CB -0.106 31.183 31.700 -0.684 0.000 1.975 44 V N 4.523 124.268 119.914 -0.281 0.000 2.397 44 V HA 0.046 4.166 4.120 0.000 0.000 0.262 44 V C 1.484 177.487 176.094 -0.152 0.000 1.047 44 V CA 0.363 62.573 62.300 -0.151 0.000 1.003 44 V CB 0.257 32.085 31.823 0.008 0.000 1.037 44 V HN 0.338 nan 8.190 nan 0.000 0.480 45 L N 4.563 125.638 121.223 -0.246 0.000 2.965 45 L HA 0.237 4.577 4.340 0.000 0.000 0.254 45 L C 0.832 177.528 176.870 -0.291 0.000 1.220 45 L CA -0.138 54.533 54.840 -0.280 0.000 1.023 45 L CB 0.165 41.917 42.059 -0.512 0.000 1.355 45 L HN 0.707 nan 8.230 nan 0.000 0.545 46 T N -4.708 109.731 114.554 -0.192 0.000 2.837 46 T HA 0.458 4.808 4.350 0.000 0.000 0.285 46 T C 1.328 175.987 174.700 -0.068 0.000 0.984 46 T CA 0.112 62.113 62.100 -0.164 0.000 1.049 46 T CB 1.879 70.685 68.868 -0.103 0.000 0.947 46 T HN 0.261 nan 8.240 nan 0.000 0.472 47 T N 0.425 114.944 114.554 -0.059 0.000 2.915 47 T HA 0.278 4.628 4.350 0.000 0.000 0.269 47 T C 1.097 175.796 174.700 -0.003 0.000 1.071 47 T CA 1.487 63.581 62.100 -0.010 0.000 1.132 47 T CB -0.637 68.234 68.868 0.006 0.000 0.878 47 T HN 1.035 nan 8.240 nan 0.000 0.479 52 L N 1.763 122.968 121.223 -0.030 0.000 2.131 52 L HA 0.028 4.368 4.340 0.000 0.000 0.210 52 L C 2.863 179.750 176.870 0.028 0.000 1.092 52 L CA 3.575 58.406 54.840 -0.015 0.000 0.759 52 L CB -0.881 41.175 42.059 -0.004 0.000 0.903 52 L HN 1.060 nan 8.230 nan 0.000 0.435 53 R N -0.822 119.742 120.500 0.107 0.000 2.096 53 R HA -0.169 4.171 4.340 0.000 0.000 0.240 53 R C 2.289 178.658 176.300 0.116 0.000 1.139 53 R CA 2.132 58.357 56.100 0.209 0.000 0.952 53 R CB -1.982 28.375 30.300 0.095 0.000 0.854 53 R HN 0.600 nan 8.270 nan 0.000 0.436 54 S N 0.468 116.158 115.700 -0.017 0.000 2.370 54 S HA -0.079 4.391 4.470 0.000 0.000 0.226 54 S C 2.130 176.691 174.600 -0.066 0.000 1.033 54 S CA 1.454 59.614 58.200 -0.066 0.000 1.011 54 S CB -0.349 62.749 63.200 -0.170 0.000 0.852 54 S HN 0.511 nan 8.310 nan 0.000 0.457 55 I N 1.105 121.608 120.570 -0.111 0.000 2.127 55 I HA -0.207 3.963 4.170 0.000 0.000 0.241 55 I C 2.062 178.094 176.117 -0.142 0.000 1.075 55 I CA 1.320 62.547 61.300 -0.123 0.000 1.334 55 I CB -0.358 37.578 38.000 -0.106 0.000 1.040 55 I HN 0.242 nan 8.210 nan 0.000 0.405 56 I N -0.466 120.011 120.570 -0.156 0.000 2.163 56 I HA -0.302 3.868 4.170 0.000 0.000 0.240 56 I C 2.637 178.693 176.117 -0.102 0.000 1.081 56 I CA 1.277 62.409 61.300 -0.279 0.000 1.353 56 I CB -0.683 37.072 38.000 -0.408 0.000 1.054 56 I HN 0.276 nan 8.210 nan 0.000 0.407 57 H N 0.440 119.565 119.070 0.091 0.000 2.352 57 H HA -0.204 4.352 4.556 0.000 0.000 0.299 57 H C 2.111 177.520 175.328 0.135 0.000 1.097 57 H CA 1.690 57.839 56.048 0.168 0.000 1.311 57 H CB -0.235 29.537 29.762 0.016 0.000 1.377 57 H HN 0.442 nan 8.280 nan 0.000 0.504 58 E N 0.358 120.603 120.200 0.075 0.000 2.085 58 E HA -0.163 4.187 4.350 0.000 0.000 0.194 58 E C 2.211 178.561 176.600 -0.417 0.000 0.994 58 E CA 0.765 57.090 56.400 -0.125 0.000 0.801 58 E CB -0.009 29.588 29.700 -0.172 0.000 0.743 58 E HN 0.146 nan 8.360 nan 0.000 0.453 59 L N 0.849 121.900 121.223 -0.287 0.000 2.056 59 L HA -0.121 4.219 4.340 0.000 0.000 0.207 59 L C 2.191 179.083 176.870 0.038 0.000 1.078 59 L CA 1.383 56.119 54.840 -0.174 0.000 0.749 59 L CB -0.349 41.630 42.059 -0.133 0.000 0.901 59 L HN 0.205 nan 8.230 nan 0.000 0.433 60 L N -2.409 118.865 121.223 0.085 0.000 2.093 60 L HA -0.224 4.116 4.340 0.000 0.000 0.208 60 L C 2.363 179.300 176.870 0.112 0.000 1.085 60 L CA 1.369 56.308 54.840 0.166 0.000 0.755 60 L CB -0.816 41.387 42.059 0.240 0.000 0.904 60 L HN 0.476 nan 8.230 nan 0.000 0.435 61 W N 0.810 122.036 121.300 -0.124 0.000 2.358 61 W HA -0.223 4.438 4.660 0.000 0.000 0.303 61 W C 2.287 178.786 176.519 -0.034 0.000 1.208 61 W CA 1.252 58.483 57.345 -0.189 0.000 1.274 61 W CB -0.325 29.076 29.460 -0.099 0.000 1.138 61 W HN -0.022 nan 8.180 nan 0.000 0.515 62 F N 0.531 120.403 119.950 -0.131 0.000 2.069 62 F HA -0.214 4.313 4.527 0.000 0.000 0.298 62 F C 2.318 178.044 175.800 -0.122 0.000 1.113 62 F CA 1.492 59.253 58.000 -0.397 0.000 1.214 62 F CB -1.599 37.087 39.000 -0.523 0.000 0.978 62 F HN -0.138 nan 8.300 nan 0.000 0.474 63 L N -0.128 121.304 121.223 0.349 0.000 2.275 63 L HA -0.174 4.166 4.340 0.000 0.000 0.215 63 L C 2.573 179.625 176.870 0.305 0.000 1.119 63 L CA 1.485 56.602 54.840 0.462 0.000 0.790 63 L CB -0.981 41.368 42.059 0.482 0.000 0.919 63 L HN 0.190 nan 8.230 nan 0.000 0.443 64 K N 0.049 120.509 120.400 0.099 0.000 2.366 64 K HA 0.189 4.509 4.320 0.000 0.000 0.198 64 K C 1.651 178.197 176.600 -0.090 0.000 1.044 64 K CA 0.900 57.178 56.287 -0.014 0.000 0.973 64 K CB -0.732 31.713 32.500 -0.091 0.000 0.767 64 K HN 0.495 nan 8.250 nan 0.000 0.475 65 G N 0.631 109.361 108.800 -0.117 0.000 2.179 65 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 65 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 65 G C 0.011 174.772 174.900 -0.232 0.000 0.977 65 G CA 0.215 45.228 45.100 -0.144 0.000 0.641 65 G HN 0.657 nan 8.290 nan 0.000 0.533 66 D N 0.863 121.053 120.400 -0.350 0.000 2.455 66 D HA 0.429 5.069 4.640 0.000 0.000 0.241 66 D C 1.739 177.691 176.300 -0.581 0.000 1.138 66 D CA 1.053 54.848 54.000 -0.342 0.000 0.877 66 D CB 0.862 41.521 40.800 -0.236 0.000 1.187 66 D HN 0.402 nan 8.370 nan 0.000 0.451 67 T N 0.024 114.437 114.554 -0.236 0.000 3.084 67 T HA 0.128 4.478 4.350 0.000 0.000 0.270 67 T C 0.540 175.349 174.700 0.181 0.000 1.008 67 T CA -0.676 61.325 62.100 -0.165 0.000 0.900 67 T CB -0.121 68.630 68.868 -0.196 0.000 1.084 67 T HN 0.282 nan 8.240 nan 0.000 0.538 68 N N 1.679 120.543 118.700 0.274 0.000 2.426 68 N HA 0.243 4.983 4.740 0.000 0.000 0.257 68 N C 0.894 176.633 175.510 0.381 0.000 1.002 68 N CA -0.319 52.896 53.050 0.274 0.000 0.942 68 N CB 1.196 39.779 38.487 0.160 0.000 1.112 68 N HN 0.188 nan 8.380 nan 0.000 0.499 69 I N 3.529 124.225 120.570 0.209 0.000 2.730 69 I HA -0.327 3.843 4.170 0.000 0.000 0.266 69 I C 1.807 177.894 176.117 -0.050 0.000 1.228 69 I CA 1.014 62.308 61.300 -0.010 0.000 1.445 69 I CB 0.008 38.027 38.000 0.032 0.000 1.102 69 I HN 0.631 nan 8.210 nan 0.000 0.464 70 A N 0.419 123.272 122.820 0.055 0.000 1.883 70 A HA -0.325 3.995 4.320 0.000 0.000 0.217 70 A C 2.189 179.776 177.584 0.005 0.000 1.186 70 A CA 1.913 53.966 52.037 0.028 0.000 0.624 70 A CB -1.188 17.850 19.000 0.063 0.000 0.822 70 A HN 0.644 nan 8.150 nan 0.000 0.444 71 Y N 0.624 120.906 120.300 -0.030 0.000 2.207 71 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 71 Y C 1.903 177.678 175.900 -0.208 0.000 1.156 71 Y CA 1.935 60.004 58.100 -0.050 0.000 1.182 71 Y CB -0.237 38.291 38.460 0.114 0.000 0.979 71 Y HN 0.238 nan 8.280 nan 0.000 0.521 72 L N 0.358 121.396 121.223 -0.308 0.000 2.005 72 L HA -0.196 4.144 4.340 0.000 0.000 0.207 72 L C 2.885 179.521 176.870 -0.391 0.000 1.072 72 L CA 1.820 56.387 54.840 -0.456 0.000 0.744 72 L CB -1.212 40.514 42.059 -0.555 0.000 0.895 72 L HN 0.231 nan 8.230 nan 0.000 0.433 73 K N 0.401 120.639 120.400 -0.271 0.000 2.103 73 K HA -0.253 4.067 4.320 0.000 0.000 0.207 73 K C 1.891 178.347 176.600 -0.241 0.000 1.048 73 K CA 1.948 58.109 56.287 -0.210 0.000 0.930 73 K CB -1.002 31.419 32.500 -0.132 0.000 0.716 73 K HN 0.489 nan 8.250 nan 0.000 0.444 74 E N 0.478 120.514 120.200 -0.272 0.000 2.160 74 E HA -0.128 4.222 4.350 0.000 0.000 0.195 74 E C 0.749 177.117 176.600 -0.386 0.000 0.991 74 E CA 1.101 57.333 56.400 -0.280 0.000 0.810 74 E CB 0.024 29.569 29.700 -0.258 0.000 0.742 74 E HN 0.655 nan 8.360 nan 0.000 0.466 75 N N -0.552 117.802 118.700 -0.578 0.000 2.273 75 N HA 0.066 4.806 4.740 0.000 0.000 0.231 75 N C 0.303 175.495 175.510 -0.531 0.000 1.134 75 N CA 0.618 53.242 53.050 -0.710 0.000 0.856 75 N CB 1.381 39.035 38.487 -1.388 0.000 1.068 75 N HN 0.205 nan 8.380 nan 0.000 0.510 76 G N 0.816 109.401 108.800 -0.359 0.000 2.225 76 G HA2 -0.266 3.694 3.960 0.000 0.000 0.267 76 G HA3 -0.266 3.694 3.960 0.000 0.000 0.267 76 G C -0.033 174.730 174.900 -0.229 0.000 1.024 76 G CA 0.116 45.066 45.100 -0.251 0.000 0.784 76 G HN 0.212 nan 8.290 nan 0.000 0.507 77 V N 0.946 120.701 119.914 -0.265 0.000 2.350 77 V HA 0.563 4.683 4.120 0.000 0.000 0.276 77 V C 1.336 177.338 176.094 -0.152 0.000 1.028 77 V CA 0.468 62.647 62.300 -0.201 0.000 0.860 77 V CB 1.278 32.972 31.823 -0.215 0.000 0.990 77 V HN 0.651 nan 8.190 nan 0.000 0.453 78 T N 0.944 115.432 114.554 -0.110 0.000 3.023 78 T HA 0.085 4.435 4.350 0.000 0.000 0.253 78 T C 1.552 176.220 174.700 -0.053 0.000 1.038 78 T CA 0.547 62.596 62.100 -0.084 0.000 0.962 78 T CB -0.236 68.577 68.868 -0.093 0.000 1.018 78 T HN 0.596 nan 8.240 nan 0.000 0.521 79 I N -2.749 117.796 120.570 -0.041 0.000 2.530 79 I HA 0.040 4.210 4.170 0.000 0.000 0.257 79 I C 1.597 177.708 176.117 -0.010 0.000 1.179 79 I CA 1.084 62.351 61.300 -0.056 0.000 1.440 79 I CB -0.605 37.343 38.000 -0.087 0.000 1.087 79 I HN 0.184 nan 8.210 nan 0.000 0.440 80 W N 1.377 122.752 121.300 0.125 0.000 3.220 80 W HA 0.172 4.832 4.660 0.000 0.000 0.328 80 W C 1.644 178.267 176.519 0.174 0.000 1.205 80 W CA -0.313 57.229 57.345 0.327 0.000 1.773 80 W CB 0.005 29.561 29.460 0.159 0.000 1.086 80 W HN 0.049 nan 8.180 nan 0.000 0.622 81 D N 0.980 121.457 120.400 0.127 0.000 2.116 81 D HA -0.224 4.416 4.640 0.000 0.000 0.193 81 D C 2.304 178.560 176.300 -0.073 0.000 0.998 81 D CA 2.423 56.431 54.000 0.013 0.000 0.836 81 D CB -0.688 40.073 40.800 -0.065 0.000 0.951 81 D HN 0.344 nan 8.370 nan 0.000 0.449 82 E N 0.178 120.178 120.200 -0.334 0.000 2.333 82 E HA -0.147 4.203 4.350 0.000 0.000 0.198 82 E C 1.545 177.854 176.600 -0.485 0.000 1.007 82 E CA 0.821 56.904 56.400 -0.529 0.000 0.845 82 E CB -0.996 28.196 29.700 -0.847 0.000 0.766 82 E HN 0.470 nan 8.360 nan 0.000 0.507 83 W N -0.873 120.496 121.300 0.115 0.000 3.103 83 W HA 0.615 5.275 4.660 0.000 0.000 0.325 83 W C 0.880 177.487 176.519 0.147 0.000 1.170 83 W CA -0.312 57.122 57.345 0.148 0.000 1.712 83 W CB -0.187 29.413 29.460 0.234 0.000 1.068 83 W HN 0.369 nan 8.180 nan 0.000 0.592 84 A N 2.636 125.633 122.820 0.295 0.000 2.477 84 A HA 0.191 4.511 4.320 0.000 0.000 0.246 84 A C 0.430 178.089 177.584 0.126 0.000 1.078 84 A CA 0.086 52.245 52.037 0.205 0.000 0.770 84 A CB 0.079 19.171 19.000 0.154 0.000 1.011 84 A HN 0.195 nan 8.150 nan 0.000 0.494 85 D N 1.094 121.557 120.400 0.105 0.000 2.414 85 D HA 0.036 4.676 4.640 0.000 0.000 0.259 85 D C 1.154 177.481 176.300 0.045 0.000 1.269 85 D CA 0.198 54.238 54.000 0.066 0.000 1.028 85 D CB 0.084 40.915 40.800 0.052 0.000 1.093 85 D HN 0.683 nan 8.370 nan 0.000 0.545 86 E N -0.450 119.768 120.200 0.030 0.000 2.147 86 E HA -0.295 4.055 4.350 0.000 0.000 0.199 86 E C 0.849 177.461 176.600 0.020 0.000 1.005 86 E CA 1.206 57.618 56.400 0.019 0.000 0.810 86 E CB -0.486 29.222 29.700 0.013 0.000 0.736 86 E HN 0.320 nan 8.360 nan 0.000 0.460 87 N N 0.123 118.837 118.700 0.024 0.000 2.336 87 N HA 0.062 4.802 4.740 0.000 0.000 0.189 87 N C 0.911 176.443 175.510 0.036 0.000 1.113 87 N CA 0.917 53.982 53.050 0.024 0.000 0.858 87 N CB 1.215 39.713 38.487 0.019 0.000 0.970 87 N HN 0.469 nan 8.380 nan 0.000 0.471 88 G N 0.626 109.454 108.800 0.047 0.000 2.157 88 G HA2 -0.211 3.749 3.960 0.000 0.000 0.248 88 G HA3 -0.211 3.749 3.960 0.000 0.000 0.248 88 G C -0.476 174.481 174.900 0.095 0.000 0.979 88 G CA -0.177 44.963 45.100 0.066 0.000 0.650 88 G HN 0.252 nan 8.290 nan 0.000 0.529 89 D N -0.309 120.137 120.400 0.077 0.000 2.304 89 D HA 0.498 5.138 4.640 0.000 0.000 0.247 89 D C 1.476 177.835 176.300 0.098 0.000 1.089 89 D CA -0.199 53.843 54.000 0.070 0.000 0.910 89 D CB 1.462 42.274 40.800 0.020 0.000 1.199 89 D HN 0.145 nan 8.370 nan 0.000 0.426 90 L N 0.811 122.089 121.223 0.091 0.000 2.638 90 L HA 0.237 4.577 4.340 0.000 0.000 0.232 90 L C 1.322 178.202 176.870 0.018 0.000 1.099 90 L CA 0.215 55.129 54.840 0.123 0.000 0.883 90 L CB 0.099 42.257 42.059 0.166 0.000 1.136 90 L HN 0.683 nan 8.230 nan 0.000 0.492 91 G N 1.221 109.977 108.800 -0.074 0.000 2.615 91 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 91 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 91 G C -2.485 172.245 174.900 -0.282 0.000 1.339 91 G CA -0.416 44.580 45.100 -0.174 0.000 0.884 91 G HN -0.007 nan 8.290 nan 0.000 0.559 92 P HA 0.353 nan 4.420 nan 0.000 0.226 92 P C 0.907 178.084 177.300 -0.204 0.000 1.783 92 P CA 0.458 63.334 63.100 -0.373 0.000 0.980 92 P CB -0.337 31.171 31.700 -0.320 0.000 1.967 93 V N -1.559 118.197 119.914 -0.264 0.000 3.653 93 V HA 0.113 4.233 4.120 0.000 0.000 0.282 93 V C 1.568 177.405 176.094 -0.428 0.000 0.993 93 V CA -0.210 61.855 62.300 -0.393 0.000 0.986 93 V CB -0.839 30.718 31.823 -0.444 0.000 1.249 93 V HN 0.033 nan 8.190 nan 0.000 0.423 94 Y N 1.513 121.527 120.300 -0.476 0.000 2.062 94 Y HA -0.126 4.424 4.550 -0.000 0.000 0.276 94 Y C 2.757 178.107 175.900 -0.916 0.000 1.189 94 Y CA 2.625 60.203 58.100 -0.870 0.000 1.130 94 Y CB -1.489 35.950 38.460 -1.703 0.000 0.959 94 Y HN 0.786 nan 8.280 nan 0.000 0.499 95 G N -1.489 106.930 108.800 -0.636 0.000 2.469 95 G HA2 -0.366 3.594 3.960 0.000 0.000 0.219 95 G HA3 -0.366 3.594 3.960 0.000 0.000 0.219 95 G C 1.606 176.428 174.900 -0.129 0.000 1.150 95 G CA 1.216 46.076 45.100 -0.400 0.000 0.763 95 G HN 0.521 nan 8.290 nan 0.000 0.561 96 Y N 1.163 121.309 120.300 -0.257 0.000 2.200 96 Y HA -0.106 4.444 4.550 0.000 0.000 0.290 96 Y C 3.051 178.946 175.900 -0.009 0.000 1.137 96 Y CA 2.062 60.074 58.100 -0.146 0.000 1.163 96 Y CB -0.038 38.309 38.460 -0.189 0.000 0.988 96 Y HN 0.176 nan 8.280 nan 0.000 0.518 97 Q N -1.060 118.774 119.800 0.057 0.000 2.119 97 Q HA -0.202 4.139 4.340 0.000 0.000 0.201 97 Q C 1.976 178.247 176.000 0.452 0.000 0.972 97 Q CA 1.565 57.480 55.803 0.186 0.000 0.847 97 Q CB -0.738 28.176 28.738 0.293 0.000 0.903 97 Q HN 0.593 nan 8.270 nan 0.000 0.433 98 W N 1.116 122.505 121.300 0.149 0.000 2.409 98 W HA -0.025 4.635 4.660 0.000 0.000 0.299 98 W C 2.131 178.718 176.519 0.115 0.000 1.203 98 W CA 0.535 57.987 57.345 0.179 0.000 1.298 98 W CB -0.204 29.379 29.460 0.205 0.000 1.127 98 W HN 0.109 nan 8.180 nan 0.000 0.528 99 R N -0.797 119.864 120.500 0.268 0.000 2.206 99 R HA 0.154 4.494 4.340 0.000 0.000 0.198 99 R C 0.683 176.986 176.300 0.005 0.000 0.986 99 R CA 0.630 56.791 56.100 0.103 0.000 1.029 99 R CB -0.404 29.905 30.300 0.015 0.000 0.966 99 R HN -0.006 nan 8.270 nan 0.000 0.487 100 S N 0.236 115.887 115.700 -0.082 0.000 2.901 100 S HA 0.082 4.552 4.470 0.000 0.000 0.248 100 S C -0.602 173.888 174.600 -0.183 0.000 1.021 100 S CA -0.774 57.307 58.200 -0.198 0.000 1.090 100 S CB 0.290 63.168 63.200 -0.536 0.000 1.039 100 S HN 0.306 nan 8.310 nan 0.000 0.514 101 W N 5.886 127.077 121.300 -0.182 0.000 2.534 101 W HA 0.055 4.715 4.660 0.000 0.000 0.340 101 W C -3.061 173.394 176.519 -0.107 0.000 1.352 101 W CA -0.986 56.269 57.345 -0.150 0.000 1.305 101 W CB 0.316 29.751 29.460 -0.041 0.000 1.299 101 W HN 0.135 nan 8.180 nan 0.000 0.572 102 P HA 0.220 nan 4.420 nan 0.000 0.282 102 P C -0.654 176.623 177.300 -0.037 0.000 1.274 102 P CA 0.002 62.987 63.100 -0.191 0.000 0.770 102 P CB 0.846 32.480 31.700 -0.109 0.000 0.867 103 A N 6.432 129.247 122.820 -0.007 0.000 2.286 103 A HA 0.514 4.834 4.320 0.000 0.000 0.286 103 A C -1.290 176.286 177.584 -0.015 0.000 1.097 103 A CA -1.556 50.520 52.037 0.065 0.000 0.821 103 A CB -0.505 18.523 19.000 0.047 0.000 1.076 103 A HN 0.300 nan 8.150 nan 0.000 0.490 104 P HA -0.146 nan 4.420 nan 0.000 0.218 104 P C 0.403 177.693 177.300 -0.016 0.000 1.148 104 P CA 1.666 64.766 63.100 0.001 0.000 0.822 104 P CB 0.006 31.717 31.700 0.019 0.000 0.784 105 D N -2.097 118.292 120.400 -0.019 0.000 2.349 105 D HA 0.088 4.729 4.640 0.000 0.000 0.224 105 D C 1.433 177.709 176.300 -0.041 0.000 1.029 105 D CA 0.652 54.639 54.000 -0.021 0.000 0.879 105 D CB -0.844 39.950 40.800 -0.011 0.000 0.906 105 D HN 0.253 nan 8.370 nan 0.000 0.528 106 G N 0.124 108.875 108.800 -0.080 0.000 2.217 106 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 106 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 106 G C 0.421 175.193 174.900 -0.214 0.000 0.990 106 G CA -0.099 44.926 45.100 -0.125 0.000 0.627 106 G HN 0.458 nan 8.290 nan 0.000 0.522 107 R N 0.529 120.937 120.500 -0.152 0.000 2.738 107 R HA 0.470 4.810 4.340 0.000 0.000 0.268 107 R C -0.205 175.931 176.300 -0.275 0.000 1.062 107 R CA -0.067 55.960 56.100 -0.122 0.000 1.158 107 R CB 0.291 30.571 30.300 -0.033 0.000 1.046 107 R HN 0.402 nan 8.270 nan 0.000 0.493 108 H N 1.790 120.873 119.070 0.021 0.000 2.495 108 H HA 0.285 4.841 4.556 0.000 0.000 0.348 108 H C -0.284 175.063 175.328 0.032 0.000 1.113 108 H CA -0.672 55.383 56.048 0.012 0.000 1.195 108 H CB 1.600 31.340 29.762 -0.037 0.000 1.521 108 H HN 0.211 nan 8.280 nan 0.000 0.509 109 I N 2.756 123.437 120.570 0.184 0.000 2.297 109 I HA -0.017 4.153 4.170 0.000 0.000 0.291 109 I C 0.674 176.861 176.117 0.118 0.000 1.033 109 I CA -0.541 60.829 61.300 0.118 0.000 1.253 109 I CB 0.581 38.620 38.000 0.066 0.000 1.396 109 I HN 0.489 nan 8.210 nan 0.000 0.476 110 D N 6.526 126.971 120.400 0.075 0.000 2.470 110 D HA 0.090 4.730 4.640 0.000 0.000 0.226 110 D C 1.190 177.536 176.300 0.075 0.000 1.196 110 D CA 0.060 54.101 54.000 0.069 0.000 0.979 110 D CB 0.638 41.456 40.800 0.028 0.000 1.059 110 D HN 0.460 nan 8.370 nan 0.000 0.515 111 Q N 2.254 122.103 119.800 0.082 0.000 2.124 111 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 111 Q C 1.690 177.704 176.000 0.024 0.000 0.977 111 Q CA 0.796 56.608 55.803 0.015 0.000 0.850 111 Q CB 0.383 29.109 28.738 -0.021 0.000 0.901 111 Q HN 0.565 nan 8.270 nan 0.000 0.429 112 I N 0.814 121.456 120.570 0.120 0.000 2.163 112 I HA -0.208 3.962 4.170 0.000 0.000 0.240 112 I C 2.405 178.652 176.117 0.216 0.000 1.081 112 I CA 1.366 62.772 61.300 0.177 0.000 1.353 112 I CB -1.655 36.590 38.000 0.408 0.000 1.054 112 I HN 0.101 nan 8.210 nan 0.000 0.407 113 A N 1.175 124.183 122.820 0.314 0.000 1.933 113 A HA -0.209 4.111 4.320 0.000 0.000 0.218 113 A C 2.112 179.769 177.584 0.122 0.000 1.175 113 A CA 1.794 53.993 52.037 0.271 0.000 0.628 113 A CB -0.701 18.429 19.000 0.217 0.000 0.814 113 A HN 0.423 nan 8.150 nan 0.000 0.444 114 N N -0.117 118.625 118.700 0.069 0.000 2.084 114 N HA -0.146 4.594 4.740 0.000 0.000 0.190 114 N C 1.624 177.129 175.510 -0.008 0.000 1.030 114 N CA 1.509 54.572 53.050 0.021 0.000 0.849 114 N CB -0.677 37.806 38.487 -0.007 0.000 1.012 114 N HN 0.443 nan 8.380 nan 0.000 0.423 115 L N 1.224 122.426 121.223 -0.035 0.000 2.013 115 L HA -0.120 4.220 4.340 0.000 0.000 0.212 115 L C 1.972 178.772 176.870 -0.117 0.000 1.073 115 L CA 1.490 56.275 54.840 -0.092 0.000 0.753 115 L CB -0.736 41.236 42.059 -0.145 0.000 0.890 115 L HN 0.130 nan 8.230 nan 0.000 0.432 116 L N -0.307 120.867 121.223 -0.081 0.000 2.046 116 L HA -0.223 4.117 4.340 0.000 0.000 0.208 116 L C 3.030 179.910 176.870 0.017 0.000 1.077 116 L CA 1.990 56.778 54.840 -0.086 0.000 0.747 116 L CB -1.170 40.886 42.059 -0.005 0.000 0.896 116 L HN 0.363 nan 8.230 nan 0.000 0.432 117 K N -0.132 120.317 120.400 0.082 0.000 2.063 117 K HA -0.211 4.110 4.320 0.000 0.000 0.208 117 K C 1.921 178.555 176.600 0.056 0.000 1.048 117 K CA 2.097 58.451 56.287 0.113 0.000 0.928 117 K CB -0.894 31.648 32.500 0.071 0.000 0.713 117 K HN 0.325 nan 8.250 nan 0.000 0.442 118 M N -0.138 119.461 119.600 -0.002 0.000 2.175 118 M HA 0.053 4.533 4.480 0.000 0.000 0.264 118 M C 2.272 178.540 176.300 -0.053 0.000 1.063 118 M CA 1.150 56.437 55.300 -0.021 0.000 1.119 118 M CB -0.123 32.459 32.600 -0.029 0.000 1.377 118 M HN 0.353 nan 8.290 nan 0.000 0.415 119 L N -0.918 120.230 121.223 -0.126 0.000 2.131 119 L HA -0.256 4.084 4.340 0.000 0.000 0.210 119 L C 2.058 178.802 176.870 -0.209 0.000 1.092 119 L CA 1.408 56.125 54.840 -0.205 0.000 0.759 119 L CB -0.694 41.163 42.059 -0.337 0.000 0.903 119 L HN 0.393 nan 8.230 nan 0.000 0.435 120 H N -1.527 117.518 119.070 -0.041 0.000 2.372 120 H HA -0.103 4.452 4.556 -0.000 0.000 0.301 120 H C 2.364 177.677 175.328 -0.026 0.000 1.065 120 H CA 1.830 57.859 56.048 -0.032 0.000 1.364 120 H CB 0.089 29.835 29.762 -0.027 0.000 1.406 120 H HN 0.361 nan 8.280 nan 0.000 0.521 121 T N -2.401 112.206 114.554 0.089 0.000 3.031 121 T HA -0.018 4.332 4.350 0.000 0.000 0.254 121 T C 0.942 175.650 174.700 0.014 0.000 1.060 121 T CA 0.741 62.868 62.100 0.045 0.000 1.135 121 T CB 0.156 69.045 68.868 0.035 0.000 0.896 121 T HN 0.086 nan 8.240 nan 0.000 0.472 122 N N 1.666 120.365 118.700 -0.002 0.000 2.697 122 N HA 0.319 5.059 4.740 0.000 0.000 0.253 122 N C -2.339 173.153 175.510 -0.031 0.000 1.604 122 N CA -2.010 51.031 53.050 -0.015 0.000 0.772 122 N CB 1.359 39.840 38.487 -0.011 0.000 1.267 122 N HN -0.005 nan 8.380 nan 0.000 0.510 123 P HA -0.170 nan 4.420 nan 0.000 0.219 123 P C 0.575 177.827 177.300 -0.079 0.000 1.146 123 P CA 1.231 64.291 63.100 -0.066 0.000 0.808 123 P CB 0.446 32.102 31.700 -0.073 0.000 0.779 124 Q N -0.282 119.474 119.800 -0.074 0.000 2.444 124 Q HA 0.055 4.395 4.340 0.000 0.000 0.206 124 Q C 0.949 176.924 176.000 -0.041 0.000 0.948 124 Q CA -0.112 55.638 55.803 -0.088 0.000 0.946 124 Q CB -0.156 28.538 28.738 -0.073 0.000 1.027 124 Q HN 0.144 nan 8.270 nan 0.000 0.513 125 S N 0.646 116.334 115.700 -0.021 0.000 2.558 125 S HA -0.034 4.436 4.470 0.000 0.000 0.291 125 S C 0.726 175.345 174.600 0.031 0.000 1.306 125 S CA 0.053 58.254 58.200 0.002 0.000 1.056 125 S CB 0.545 63.744 63.200 -0.001 0.000 0.836 125 S HN 0.307 nan 8.310 nan 0.000 0.504 126 R N 2.106 122.627 120.500 0.034 0.000 2.427 126 R HA 0.164 4.504 4.340 0.000 0.000 0.262 126 R C 0.652 176.973 176.300 0.035 0.000 0.943 126 R CA 0.026 56.158 56.100 0.054 0.000 1.081 126 R CB 0.064 30.391 30.300 0.044 0.000 1.166 126 R HN 0.693 nan 8.270 nan 0.000 0.534 127 R N 0.096 120.610 120.500 0.023 0.000 2.734 127 R HA 0.225 4.565 4.340 0.000 0.000 0.395 127 R C -0.692 175.611 176.300 0.006 0.000 1.096 127 R CA -0.354 55.747 56.100 0.003 0.000 1.071 127 R CB -0.033 30.255 30.300 -0.019 0.000 1.348 127 R HN 0.021 nan 8.270 nan 0.000 0.600 128 L N 2.280 123.533 121.223 0.051 0.000 2.384 128 L HA 0.378 4.718 4.340 0.000 0.000 0.258 128 L C -0.426 176.513 176.870 0.115 0.000 1.266 128 L CA 0.081 54.973 54.840 0.087 0.000 1.162 128 L CB -0.100 42.058 42.059 0.165 0.000 1.375 128 L HN 0.349 nan 8.230 nan 0.000 0.420 129 I N 1.513 122.076 120.570 -0.011 0.000 2.582 129 I HA 0.442 4.612 4.170 0.000 0.000 0.292 129 I C -0.630 175.338 176.117 -0.249 0.000 1.066 129 I CA -0.765 60.467 61.300 -0.115 0.000 1.053 129 I CB 2.792 40.730 38.000 -0.105 0.000 1.241 129 I HN -0.066 nan 8.210 nan 0.000 0.421 130 V N 4.065 123.673 119.914 -0.510 0.000 2.540 130 V HA 0.496 4.616 4.120 0.000 0.000 0.302 130 V C -0.266 175.572 176.094 -0.427 0.000 1.035 130 V CA -0.498 61.428 62.300 -0.622 0.000 0.873 130 V CB 1.866 32.961 31.823 -1.214 0.000 0.992 130 V HN 0.757 nan 8.190 nan 0.000 0.428 131 S N 2.940 118.579 115.700 -0.102 0.000 2.500 131 S HA 0.750 5.220 4.470 0.000 0.000 0.301 131 S C 0.492 175.428 174.600 0.560 0.000 1.092 131 S CA 0.206 58.524 58.200 0.197 0.000 1.030 131 S CB 1.897 65.160 63.200 0.105 0.000 1.031 131 S HN 1.022 nan 8.310 nan 0.000 0.483 132 A N 4.249 127.502 122.820 0.721 0.000 2.470 132 A HA 0.286 4.606 4.320 0.000 0.000 0.251 132 A C 0.078 178.008 177.584 0.576 0.000 1.245 132 A CA -0.511 51.967 52.037 0.735 0.000 0.932 132 A CB 0.074 19.587 19.000 0.855 0.000 1.037 132 A HN 0.824 nan 8.150 nan 0.000 0.522 133 W N 1.973 123.558 121.300 0.475 0.000 2.317 133 W HA 0.398 5.057 4.660 -0.000 0.000 0.327 133 W C -1.106 175.658 176.519 0.407 0.000 1.036 133 W CA -0.647 56.903 57.345 0.341 0.000 1.419 133 W CB 0.588 30.215 29.460 0.280 0.000 1.253 133 W HN 0.221 nan 8.180 nan 0.000 0.392 134 N N 7.591 126.118 118.700 -0.287 0.000 2.564 134 N HA 0.250 4.990 4.740 0.000 0.000 0.248 134 N C -1.913 173.354 175.510 -0.406 0.000 0.986 134 N CA -2.094 50.799 53.050 -0.262 0.000 0.921 134 N CB 1.843 39.881 38.487 -0.749 0.000 1.136 134 N HN 0.082 nan 8.380 nan 0.000 0.509 135 P HA -0.079 nan 4.420 nan 0.000 0.220 135 P C 0.648 177.887 177.300 -0.102 0.000 1.144 135 P CA 0.961 64.012 63.100 -0.082 0.000 0.800 135 P CB 0.333 32.112 31.700 0.131 0.000 0.772 136 A N -1.778 120.976 122.820 -0.110 0.000 2.169 136 A HA 0.052 4.372 4.320 0.000 0.000 0.212 136 A C 1.829 179.327 177.584 -0.142 0.000 1.153 136 A CA 0.932 52.913 52.037 -0.094 0.000 0.756 136 A CB -0.841 18.116 19.000 -0.071 0.000 0.813 136 A HN 0.185 nan 8.150 nan 0.000 0.471 137 L N -1.025 120.064 121.223 -0.224 0.000 2.840 137 L HA 0.057 4.397 4.340 0.000 0.000 0.249 137 L C 2.085 178.804 176.870 -0.252 0.000 1.119 137 L CA 0.467 55.171 54.840 -0.227 0.000 0.930 137 L CB 0.457 42.362 42.059 -0.257 0.000 1.295 137 L HN 0.256 nan 8.230 nan 0.000 0.534 138 V N -3.293 116.416 119.914 -0.341 0.000 2.427 138 V HA -0.151 3.969 4.120 0.000 0.000 0.248 138 V C 1.774 177.761 176.094 -0.179 0.000 1.051 138 V CA 1.656 63.730 62.300 -0.377 0.000 1.048 138 V CB -0.554 30.829 31.823 -0.733 0.000 0.666 138 V HN 0.255 nan 8.190 nan 0.000 0.456 139 D N 1.550 121.880 120.400 -0.116 0.000 2.221 139 D HA -0.052 4.588 4.640 0.000 0.000 0.204 139 D C 2.115 178.389 176.300 -0.044 0.000 0.982 139 D CA 1.914 55.886 54.000 -0.046 0.000 0.857 139 D CB -0.122 40.663 40.800 -0.025 0.000 0.934 139 D HN 0.797 nan 8.370 nan 0.000 0.475 140 E N -0.176 119.982 120.200 -0.071 0.000 2.481 140 E HA 0.234 4.584 4.350 0.000 0.000 0.198 140 E C 0.765 177.330 176.600 -0.059 0.000 1.027 140 E CA -0.086 56.280 56.400 -0.057 0.000 0.900 140 E CB -0.374 29.287 29.700 -0.065 0.000 0.993 140 E HN 0.199 nan 8.360 nan 0.000 0.482 141 M N -0.042 119.514 119.600 -0.074 0.000 2.209 141 M HA 0.577 5.057 4.480 0.000 0.000 0.355 141 M C 1.504 177.793 176.300 -0.018 0.000 1.171 141 M CA -0.315 54.946 55.300 -0.064 0.000 1.069 141 M CB 2.125 34.655 32.600 -0.116 0.000 1.622 141 M HN 0.156 nan 8.290 nan 0.000 0.459 142 A N 3.225 126.058 122.820 0.021 0.000 1.972 142 A HA -0.003 4.317 4.320 0.000 0.000 0.219 142 A C 0.750 178.355 177.584 0.035 0.000 1.169 142 A CA 1.295 53.373 52.037 0.068 0.000 0.635 142 A CB 0.016 19.109 19.000 0.154 0.000 0.810 142 A HN 0.618 nan 8.150 nan 0.000 0.446 143 L N 0.701 121.893 121.223 -0.053 0.000 2.462 143 L HA 0.479 4.819 4.340 0.000 0.000 0.255 143 L C -2.909 173.902 176.870 -0.099 0.000 1.076 143 L CA -2.477 52.282 54.840 -0.135 0.000 0.920 143 L CB 1.293 43.069 42.059 -0.473 0.000 1.214 143 L HN -0.124 nan 8.230 nan 0.000 0.472 144 P HA 0.204 nan 4.420 nan 0.000 0.268 144 P C -2.531 174.816 177.300 0.079 0.000 1.205 144 P CA -0.842 62.245 63.100 -0.022 0.000 0.771 144 P CB -0.301 31.445 31.700 0.078 0.000 0.858 145 P HA -0.056 nan 4.420 nan 0.000 0.261 145 P C 0.239 177.774 177.300 0.391 0.000 1.183 145 P CA 0.257 63.424 63.100 0.113 0.000 0.761 145 P CB 0.347 32.101 31.700 0.091 0.000 0.785 146 C N 1.960 121.430 119.300 0.283 0.000 2.485 146 C HA -0.025 4.435 4.460 0.000 0.000 0.278 146 C C 1.245 176.345 174.990 0.184 0.000 1.356 146 C CA 0.465 59.565 59.018 0.138 0.000 1.747 146 C CB -1.661 26.029 27.740 -0.084 0.000 2.001 146 C HN 0.636 nan 8.230 nan 0.000 0.501 147 H N -0.607 118.813 119.070 0.584 0.000 2.882 147 H HA 0.171 4.727 4.556 -0.000 0.000 0.258 147 H C 1.004 176.714 175.328 0.638 0.000 1.579 147 H CA -0.612 55.715 56.048 0.464 0.000 1.340 147 H CB 0.094 30.034 29.762 0.297 0.000 1.645 147 H HN 0.336 nan 8.280 nan 0.000 0.541 148 C N 2.203 121.883 119.300 0.633 0.000 2.440 148 C HA 0.054 4.514 4.460 0.000 0.000 0.278 148 C C 0.983 176.338 174.990 0.608 0.000 1.295 148 C CA 0.270 59.675 59.018 0.645 0.000 1.738 148 C CB -0.468 27.553 27.740 0.468 0.000 1.987 148 C HN 0.696 nan 8.230 nan 0.000 0.492 149 L N -0.339 121.214 121.223 0.550 0.000 2.643 149 L HA 0.568 4.908 4.340 0.000 0.000 0.257 149 L C -1.719 175.397 176.870 0.410 0.000 0.922 149 L CA -0.644 54.423 54.840 0.379 0.000 0.909 149 L CB 1.280 43.469 42.059 0.218 0.000 1.424 149 L HN 0.360 nan 8.230 nan 0.000 0.422 150 F N 1.666 121.672 119.950 0.093 0.000 2.613 150 F HA 0.775 5.302 4.527 0.000 0.000 0.310 150 F C -1.000 174.747 175.800 -0.088 0.000 1.085 150 F CA -0.613 57.369 58.000 -0.031 0.000 0.945 150 F CB 1.730 40.688 39.000 -0.070 0.000 1.298 150 F HN 0.633 nan 8.300 nan 0.000 0.455 151 Q N 1.817 121.563 119.800 -0.089 0.000 2.389 151 Q HA 0.600 4.940 4.340 0.000 0.000 0.277 151 Q C -2.181 173.677 176.000 -0.238 0.000 1.082 151 Q CA -0.676 55.072 55.803 -0.092 0.000 0.810 151 Q CB 2.707 31.434 28.738 -0.017 0.000 1.374 151 Q HN 0.769 nan 8.270 nan 0.000 0.422 152 F N 1.249 121.268 119.950 0.115 0.000 2.557 152 F HA 0.655 5.181 4.527 -0.000 0.000 0.336 152 F C -0.782 175.139 175.800 0.201 0.000 1.058 152 F CA -0.686 57.407 58.000 0.155 0.000 0.988 152 F CB 1.568 40.633 39.000 0.109 0.000 1.275 152 F HN 0.548 nan 8.300 nan 0.000 0.488 153 Y N -0.126 120.315 120.300 0.235 0.000 2.558 153 Y HA 0.659 5.209 4.550 0.000 0.000 0.333 153 Y C -2.134 173.834 175.900 0.112 0.000 1.125 153 Y CA -1.041 57.133 58.100 0.123 0.000 1.039 153 Y CB 1.625 40.128 38.460 0.072 0.000 1.331 153 Y HN 0.331 nan 8.280 nan 0.000 0.456 154 V N 4.650 124.360 119.914 -0.340 0.000 2.482 154 V HA 0.933 5.053 4.120 0.000 0.000 0.295 154 V C -0.791 175.051 176.094 -0.420 0.000 1.026 154 V CA -0.105 62.057 62.300 -0.230 0.000 0.856 154 V CB 1.086 32.827 31.823 -0.136 0.000 1.001 154 V HN 0.970 nan 8.190 nan 0.000 0.424 155 A N 3.628 126.321 122.820 -0.212 0.000 2.520 155 A HA 0.757 5.077 4.320 0.000 0.000 0.298 155 A C 0.185 177.760 177.584 -0.016 0.000 1.051 155 A CA -0.596 51.358 52.037 -0.137 0.000 0.690 155 A CB 1.145 20.108 19.000 -0.063 0.000 1.281 155 A HN 0.845 nan 8.150 nan 0.000 0.402 156 N N 0.632 119.324 118.700 -0.014 0.000 2.721 156 N HA -0.210 4.530 4.740 0.000 0.000 0.249 156 N C 0.990 176.507 175.510 0.013 0.000 1.072 156 N CA 2.643 55.698 53.050 0.008 0.000 0.710 156 N CB -1.176 37.327 38.487 0.028 0.000 0.993 156 N HN 2.326 nan 8.380 nan 0.000 0.547 157 G N -1.002 107.798 108.800 -0.000 0.000 2.155 157 G HA2 -0.371 3.589 3.960 0.000 0.000 0.257 157 G HA3 -0.371 3.589 3.960 0.000 0.000 0.257 157 G C 0.076 174.991 174.900 0.025 0.000 0.983 157 G CA 0.779 45.884 45.100 0.008 0.000 0.676 157 G HN 0.607 nan 8.290 nan 0.000 0.528 158 R N -0.922 119.600 120.500 0.037 0.000 2.562 158 R HA 0.644 4.984 4.340 0.000 0.000 0.298 158 R C -0.625 175.732 176.300 0.095 0.000 0.961 158 R CA -1.003 55.139 56.100 0.071 0.000 0.881 158 R CB 1.831 32.184 30.300 0.089 0.000 1.159 158 R HN 0.159 nan 8.270 nan 0.000 0.450 159 L N 1.801 123.096 121.223 0.119 0.000 2.264 159 L HA 0.375 4.715 4.340 0.000 0.000 0.289 159 L C -0.710 176.312 176.870 0.253 0.000 1.044 159 L CA 0.344 55.291 54.840 0.178 0.000 0.807 159 L CB 1.580 43.731 42.059 0.153 0.000 1.192 159 L HN 0.532 nan 8.230 nan 0.000 0.425 160 S N 3.501 119.389 115.700 0.313 0.000 2.638 160 S HA 0.665 5.135 4.470 0.000 0.000 0.298 160 S C -1.130 173.627 174.600 0.261 0.000 1.111 160 S CA -0.602 57.766 58.200 0.279 0.000 1.027 160 S CB 1.566 64.903 63.200 0.230 0.000 1.064 160 S HN 0.825 nan 8.310 nan 0.000 0.525 161 C N 2.122 121.514 119.300 0.153 0.000 2.535 161 C HA 0.677 5.137 4.460 0.000 0.000 0.319 161 C C -1.033 173.950 174.990 -0.012 0.000 1.171 161 C CA -0.371 58.603 59.018 -0.073 0.000 1.394 161 C CB 0.874 28.589 27.740 -0.042 0.000 1.990 161 C HN 0.965 nan 8.230 nan 0.000 0.466 162 Q N 4.052 123.785 119.800 -0.112 0.000 2.331 162 Q HA 0.682 5.022 4.340 0.000 0.000 0.267 162 Q C -1.572 174.418 176.000 -0.016 0.000 1.006 162 Q CA -0.631 55.100 55.803 -0.120 0.000 0.818 162 Q CB 1.703 30.375 28.738 -0.111 0.000 1.276 162 Q HN 0.812 nan 8.270 nan 0.000 0.450 163 L N 4.466 125.665 121.223 -0.040 0.000 2.309 163 L HA 0.444 4.784 4.340 0.000 0.000 0.282 163 L C -1.835 175.100 176.870 0.109 0.000 1.036 163 L CA -0.452 54.412 54.840 0.040 0.000 0.806 163 L CB 1.217 43.196 42.059 -0.134 0.000 1.220 163 L HN 0.698 nan 8.230 nan 0.000 0.429 164 Y N 4.330 124.684 120.300 0.090 0.000 2.353 164 Y HA 0.455 5.005 4.550 0.000 0.000 0.340 164 Y C -0.434 175.560 175.900 0.156 0.000 0.972 164 Y CA -0.081 58.069 58.100 0.085 0.000 1.157 164 Y CB 0.821 39.312 38.460 0.053 0.000 1.157 164 Y HN 0.746 nan 8.280 nan 0.000 0.495 165 Q N 6.920 126.485 119.800 -0.392 0.000 2.357 165 Q HA 0.276 4.616 4.340 0.000 0.000 0.266 165 Q C 0.623 176.441 176.000 -0.304 0.000 1.021 165 Q CA -0.780 54.972 55.803 -0.084 0.000 0.784 165 Q CB 0.949 29.807 28.738 0.201 0.000 1.243 165 Q HN 0.966 nan 8.270 nan 0.000 0.465 166 R N 1.423 121.888 120.500 -0.057 0.000 2.148 166 R HA 0.062 4.402 4.340 0.000 0.000 0.227 166 R C 0.198 176.558 176.300 0.099 0.000 1.103 166 R CA 0.793 56.922 56.100 0.049 0.000 0.983 166 R CB 0.267 30.648 30.300 0.137 0.000 0.874 166 R HN 0.296 nan 8.270 nan 0.000 0.451 167 S N -0.351 115.418 115.700 0.115 0.000 2.668 167 S HA 0.641 5.111 4.470 0.000 0.000 0.277 167 S C -1.688 173.019 174.600 0.178 0.000 1.170 167 S CA -0.408 57.919 58.200 0.212 0.000 0.994 167 S CB 1.880 65.225 63.200 0.241 0.000 1.051 167 S HN 0.429 nan 8.310 nan 0.000 0.484 168 A N 3.629 126.509 122.820 0.100 0.000 2.414 168 A HA 0.521 4.841 4.320 0.000 0.000 0.286 168 A C -1.043 176.247 177.584 -0.490 0.000 1.073 168 A CA -0.613 51.384 52.037 -0.068 0.000 0.727 168 A CB 1.136 20.097 19.000 -0.065 0.000 1.215 168 A HN 0.722 nan 8.150 nan 0.000 0.430 169 D N 3.721 123.922 120.400 -0.332 0.000 2.359 169 D HA 0.120 4.760 4.640 0.000 0.000 0.250 169 D C 1.438 177.700 176.300 -0.064 0.000 1.264 169 D CA -0.232 53.595 54.000 -0.290 0.000 0.911 169 D CB 0.488 41.380 40.800 0.154 0.000 1.056 169 D HN 0.580 nan 8.370 nan 0.000 0.499 170 I N 1.280 121.808 120.570 -0.069 0.000 2.493 170 I HA -0.101 4.069 4.170 0.000 0.000 0.254 170 I C 1.564 177.818 176.117 0.228 0.000 1.160 170 I CA 0.643 61.985 61.300 0.070 0.000 1.445 170 I CB -0.281 37.715 38.000 -0.007 0.000 1.086 170 I HN 0.185 nan 8.210 nan 0.000 0.433 171 F N 1.499 121.482 119.950 0.054 0.000 2.147 171 F HA 0.156 4.683 4.527 0.000 0.000 0.291 171 F C 2.057 177.807 175.800 -0.083 0.000 1.093 171 F CA 1.427 59.446 58.000 0.031 0.000 1.263 171 F CB 0.040 39.032 39.000 -0.012 0.000 1.036 171 F HN -0.129 nan 8.300 nan 0.000 0.481 172 L N -0.997 120.244 121.223 0.030 0.000 2.354 172 L HA 0.168 4.508 4.340 0.000 0.000 0.212 172 L C 2.284 179.033 176.870 -0.201 0.000 1.091 172 L CA 0.959 55.720 54.840 -0.132 0.000 0.828 172 L CB -0.695 41.426 42.059 0.103 0.000 0.973 172 L HN 0.348 nan 8.230 nan 0.000 0.461 173 G N -0.986 107.782 108.800 -0.054 0.000 2.662 173 G HA2 -0.058 3.902 3.960 0.000 0.000 0.207 173 G HA3 -0.058 3.902 3.960 0.000 0.000 0.207 173 G C 1.467 176.351 174.900 -0.026 0.000 1.154 173 G CA 0.245 45.364 45.100 0.032 0.000 0.837 173 G HN 0.003 nan 8.290 nan 0.000 0.580 174 V N 2.340 122.252 119.914 -0.003 0.000 2.317 174 V HA -0.140 3.980 4.120 0.000 0.000 0.251 174 V C 0.205 176.227 176.094 -0.120 0.000 1.065 174 V CA 2.485 64.825 62.300 0.068 0.000 1.049 174 V CB -0.967 30.949 31.823 0.155 0.000 0.651 174 V HN 0.256 nan 8.190 nan 0.000 0.450 175 P HA -0.123 nan 4.420 nan 0.000 0.216 175 P C 1.544 178.693 177.300 -0.251 0.000 1.150 175 P CA 1.506 64.279 63.100 -0.545 0.000 0.837 175 P CB -0.117 31.125 31.700 -0.763 0.000 0.786 176 F N -0.105 119.763 119.950 -0.135 0.000 2.113 176 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 176 F C 2.047 177.806 175.800 -0.069 0.000 1.103 176 F CA 0.788 58.739 58.000 -0.080 0.000 1.248 176 F CB -2.144 36.850 39.000 -0.010 0.000 0.999 176 F HN -0.024 nan 8.300 nan 0.000 0.475 177 N N 0.677 119.492 118.700 0.192 0.000 2.037 177 N HA -0.239 4.501 4.740 0.000 0.000 0.196 177 N C 1.907 177.344 175.510 -0.122 0.000 1.034 177 N CA 1.792 54.901 53.050 0.099 0.000 0.861 177 N CB -0.441 38.192 38.487 0.244 0.000 1.039 177 N HN 0.191 nan 8.380 nan 0.000 0.427 178 I N 0.919 121.370 120.570 -0.199 0.000 2.179 178 I HA -0.241 3.929 4.170 0.000 0.000 0.242 178 I C 2.534 178.313 176.117 -0.563 0.000 1.088 178 I CA 0.864 61.914 61.300 -0.418 0.000 1.357 178 I CB -0.399 37.329 38.000 -0.453 0.000 1.051 178 I HN 0.196 nan 8.210 nan 0.000 0.409 179 A N -0.167 122.408 122.820 -0.409 0.000 1.902 179 A HA -0.256 4.064 4.320 0.000 0.000 0.217 179 A C 2.496 179.945 177.584 -0.224 0.000 1.181 179 A CA 2.308 54.094 52.037 -0.419 0.000 0.623 179 A CB -0.864 18.057 19.000 -0.132 0.000 0.818 179 A HN 0.415 nan 8.150 nan 0.000 0.443 180 S N -1.650 113.935 115.700 -0.192 0.000 2.348 180 S HA -0.183 4.287 4.470 0.000 0.000 0.221 180 S C 1.928 176.278 174.600 -0.416 0.000 1.033 180 S CA 1.702 59.765 58.200 -0.228 0.000 1.010 180 S CB -0.542 62.554 63.200 -0.172 0.000 0.891 180 S HN 0.608 nan 8.310 nan 0.000 0.442 181 Y N 1.475 121.440 120.300 -0.558 0.000 2.314 181 Y HA 0.178 4.728 4.550 -0.000 0.000 0.293 181 Y C 2.656 178.097 175.900 -0.765 0.000 1.129 181 Y CA 0.664 58.319 58.100 -0.742 0.000 1.201 181 Y CB -0.564 37.262 38.460 -1.057 0.000 0.999 181 Y HN 0.388 nan 8.280 nan 0.000 0.541 182 A N -0.102 122.284 122.820 -0.724 0.000 1.877 182 A HA -0.191 4.129 4.320 0.000 0.000 0.216 182 A C 2.128 179.683 177.584 -0.049 0.000 1.186 182 A CA 1.619 53.421 52.037 -0.391 0.000 0.620 182 A CB -1.026 17.674 19.000 -0.498 0.000 0.822 182 A HN 0.399 nan 8.150 nan 0.000 0.443 183 L N -0.647 120.607 121.223 0.051 0.000 2.012 183 L HA -0.141 4.199 4.340 0.000 0.000 0.210 183 L C 2.307 179.126 176.870 -0.085 0.000 1.073 183 L CA 2.196 57.062 54.840 0.044 0.000 0.748 183 L CB -0.755 41.248 42.059 -0.093 0.000 0.891 183 L HN 0.390 nan 8.230 nan 0.000 0.431 184 L N -0.990 120.143 121.223 -0.150 0.000 2.012 184 L HA -0.214 4.126 4.340 0.000 0.000 0.210 184 L C 2.324 179.202 176.870 0.013 0.000 1.073 184 L CA 2.540 57.317 54.840 -0.105 0.000 0.748 184 L CB -1.151 40.800 42.059 -0.180 0.000 0.891 184 L HN 0.367 nan 8.230 nan 0.000 0.431 185 T N -0.350 114.247 114.554 0.070 0.000 2.720 185 T HA -0.246 4.104 4.350 0.000 0.000 0.268 185 T C 1.903 176.675 174.700 0.120 0.000 1.037 185 T CA 2.184 64.410 62.100 0.211 0.000 1.144 185 T CB -0.292 68.711 68.868 0.225 0.000 0.864 185 T HN 0.346 nan 8.240 nan 0.000 0.444 186 M N 0.082 119.724 119.600 0.069 0.000 2.159 186 M HA -0.024 4.456 4.480 0.000 0.000 0.263 186 M C 2.391 178.698 176.300 0.011 0.000 1.063 186 M CA 1.646 56.978 55.300 0.054 0.000 1.110 186 M CB -0.488 32.146 32.600 0.057 0.000 1.374 186 M HN 0.252 nan 8.290 nan 0.000 0.411 187 M N -0.160 119.406 119.600 -0.057 0.000 2.132 187 M HA -0.152 4.329 4.480 0.000 0.000 0.263 187 M C 2.052 178.348 176.300 -0.006 0.000 1.065 187 M CA 1.572 56.777 55.300 -0.158 0.000 1.122 187 M CB -0.366 31.994 32.600 -0.399 0.000 1.365 187 M HN 0.212 nan 8.290 nan 0.000 0.411 188 I N 0.019 120.572 120.570 -0.028 0.000 2.252 188 I HA -0.236 3.934 4.170 0.000 0.000 0.245 188 I C 2.720 178.805 176.117 -0.053 0.000 1.102 188 I CA 1.068 62.323 61.300 -0.075 0.000 1.385 188 I CB -0.623 37.258 38.000 -0.198 0.000 1.064 188 I HN 0.255 nan 8.210 nan 0.000 0.414 189 A N 0.412 123.233 122.820 0.002 0.000 1.883 189 A HA -0.320 4.000 4.320 0.000 0.000 0.217 189 A C 2.325 179.925 177.584 0.025 0.000 1.186 189 A CA 2.149 54.197 52.037 0.018 0.000 0.624 189 A CB -0.849 18.186 19.000 0.059 0.000 0.822 189 A HN 0.524 nan 8.150 nan 0.000 0.444 190 Q N 0.076 119.909 119.800 0.054 0.000 2.030 190 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 190 Q C 1.901 177.945 176.000 0.073 0.000 0.986 190 Q CA 2.909 58.759 55.803 0.078 0.000 0.843 190 Q CB -0.415 28.404 28.738 0.135 0.000 0.904 190 Q HN 0.718 nan 8.270 nan 0.000 0.420 191 V N -1.390 118.575 119.914 0.085 0.000 3.141 191 V HA -0.037 4.083 4.120 0.000 0.000 0.265 191 V C 1.714 177.853 176.094 0.075 0.000 1.126 191 V CA 1.572 63.912 62.300 0.067 0.000 1.141 191 V CB -0.796 31.064 31.823 0.061 0.000 0.743 191 V HN 0.544 nan 8.190 nan 0.000 0.492 192 T N -3.444 111.115 114.554 0.009 0.000 3.069 192 T HA 0.459 4.809 4.350 0.000 0.000 0.252 192 T C 1.532 176.244 174.700 0.020 0.000 1.053 192 T CA 0.556 62.627 62.100 -0.047 0.000 0.964 192 T CB 0.170 68.878 68.868 -0.267 0.000 1.005 192 T HN 1.563 nan 8.240 nan 0.000 0.532 193 G N 1.330 110.153 108.800 0.039 0.000 2.176 193 G HA2 -0.196 3.764 3.960 0.000 0.000 0.252 193 G HA3 -0.196 3.764 3.960 0.000 0.000 0.252 193 G C -0.206 174.707 174.900 0.022 0.000 1.024 193 G CA 0.316 45.438 45.100 0.037 0.000 0.755 193 G HN 0.637 nan 8.290 nan 0.000 0.507 194 L N -1.038 120.194 121.223 0.015 0.000 2.319 194 L HA 0.628 4.968 4.340 0.000 0.000 0.267 194 L C 0.680 177.571 176.870 0.034 0.000 1.011 194 L CA -1.220 53.631 54.840 0.017 0.000 0.818 194 L CB 1.555 43.617 42.059 0.005 0.000 1.316 194 L HN 0.002 nan 8.230 nan 0.000 0.432 195 K N 1.257 121.681 120.400 0.041 0.000 2.098 195 K HA 0.393 4.713 4.320 0.000 0.000 0.261 195 K C -2.455 174.188 176.600 0.072 0.000 0.987 195 K CA -1.690 54.628 56.287 0.052 0.000 0.916 195 K CB 0.667 33.197 32.500 0.049 0.000 1.039 195 K HN 0.203 nan 8.250 nan 0.000 0.455 196 P HA -0.033 nan 4.420 nan 0.000 0.268 196 P C -0.253 177.116 177.300 0.114 0.000 1.204 196 P CA 0.118 63.281 63.100 0.105 0.000 0.768 196 P CB 0.927 32.688 31.700 0.103 0.000 0.842 197 G N 2.604 111.490 108.800 0.143 0.000 3.434 197 G HA2 0.229 4.189 3.960 0.000 0.000 0.192 197 G HA3 0.229 4.189 3.960 0.000 0.000 0.192 197 G C -0.601 174.393 174.900 0.156 0.000 1.704 197 G CA -0.230 44.957 45.100 0.145 0.000 0.936 197 G HN 0.453 nan 8.290 nan 0.000 0.623 198 E N -0.757 119.542 120.200 0.164 0.000 2.207 198 E HA 0.455 4.805 4.350 0.000 0.000 0.270 198 E C -1.732 175.010 176.600 0.237 0.000 0.927 198 E CA -0.670 55.831 56.400 0.169 0.000 0.799 198 E CB 2.638 32.389 29.700 0.085 0.000 1.172 198 E HN 0.179 nan 8.360 nan 0.000 0.404 199 F N 2.842 122.872 119.950 0.133 0.000 2.415 199 F HA 0.448 4.975 4.527 -0.000 0.000 0.348 199 F C -1.152 174.753 175.800 0.176 0.000 1.119 199 F CA -0.971 57.102 58.000 0.123 0.000 1.069 199 F CB 0.436 39.491 39.000 0.092 0.000 1.124 199 F HN 0.266 nan 8.300 nan 0.000 0.472 200 I N 6.362 126.569 120.570 -0.606 0.000 2.355 200 I HA 0.228 4.398 4.170 0.000 0.000 0.288 200 I C -0.579 175.055 176.117 -0.805 0.000 0.999 200 I CA -0.262 60.724 61.300 -0.522 0.000 1.163 200 I CB 1.221 39.053 38.000 -0.281 0.000 1.316 200 I HN 0.579 nan 8.210 nan 0.000 0.454 201 H N 5.138 123.793 119.070 -0.692 0.000 2.581 201 H HA 0.448 5.004 4.556 -0.000 0.000 0.308 201 H C -0.858 174.340 175.328 -0.217 0.000 1.040 201 H CA -0.489 55.264 56.048 -0.493 0.000 1.231 201 H CB 0.821 30.509 29.762 -0.124 0.000 1.396 201 H HN 0.520 nan 8.280 nan 0.000 0.467 202 T N 6.711 121.219 114.554 -0.078 0.000 2.794 202 T HA 0.330 4.680 4.350 0.000 0.000 0.280 202 T C -0.160 174.332 174.700 -0.346 0.000 0.987 202 T CA -0.672 61.322 62.100 -0.177 0.000 0.993 202 T CB 0.761 69.578 68.868 -0.085 0.000 0.939 202 T HN 0.422 nan 8.240 nan 0.000 0.449 203 L N 2.276 123.288 121.223 -0.351 0.000 2.346 203 L HA 0.629 4.969 4.340 0.000 0.000 0.276 203 L C 1.258 177.892 176.870 -0.393 0.000 1.006 203 L CA -0.981 53.633 54.840 -0.376 0.000 0.817 203 L CB 1.626 43.536 42.059 -0.248 0.000 1.272 203 L HN 0.789 nan 8.230 nan 0.000 0.421 204 G N 0.701 109.270 108.800 -0.386 0.000 2.832 204 G HA2 -0.087 3.873 3.960 0.000 0.000 0.187 204 G HA3 -0.087 3.873 3.960 0.000 0.000 0.187 204 G C -0.038 174.945 174.900 0.138 0.000 1.817 204 G CA -0.021 44.979 45.100 -0.166 0.000 0.896 204 G HN 0.633 nan 8.290 nan 0.000 0.453 205 D N 1.846 122.448 120.400 0.336 0.000 2.383 205 D HA 0.415 5.055 4.640 0.000 0.000 0.245 205 D C -0.054 176.416 176.300 0.284 0.000 1.263 205 D CA -0.143 54.073 54.000 0.360 0.000 0.936 205 D CB 0.434 41.400 40.800 0.277 0.000 1.053 205 D HN 0.285 nan 8.370 nan 0.000 0.507 206 A N 5.725 128.649 122.820 0.173 0.000 2.252 206 A HA 0.460 4.780 4.320 0.000 0.000 0.309 206 A C -0.230 177.386 177.584 0.053 0.000 1.285 206 A CA -0.585 51.464 52.037 0.020 0.000 0.900 206 A CB 0.429 19.389 19.000 -0.066 0.000 1.157 206 A HN 0.732 nan 8.150 nan 0.000 0.536 207 H N 0.791 119.857 119.070 -0.008 0.000 2.928 207 H HA 0.748 5.304 4.556 -0.000 0.000 0.371 207 H C -1.715 173.596 175.328 -0.028 0.000 1.186 207 H CA -1.079 54.940 56.048 -0.047 0.000 1.134 207 H CB 1.739 31.421 29.762 -0.132 0.000 1.824 207 H HN 0.577 nan 8.280 nan 0.000 0.554 208 I N 1.925 122.551 120.570 0.095 0.000 2.533 208 I HA 0.303 4.473 4.170 0.000 0.000 0.290 208 I C -1.243 174.933 176.117 0.098 0.000 1.056 208 I CA -0.908 60.484 61.300 0.154 0.000 1.057 208 I CB 1.591 39.726 38.000 0.226 0.000 1.240 208 I HN 0.467 nan 8.210 nan 0.000 0.423 209 Y N 4.502 124.887 120.300 0.143 0.000 2.379 209 Y HA 0.058 4.608 4.550 0.000 0.000 0.337 209 Y C 1.916 177.448 175.900 -0.613 0.000 1.238 209 Y CA 0.640 58.651 58.100 -0.149 0.000 1.405 209 Y CB 1.154 39.500 38.460 -0.190 0.000 1.310 209 Y HN 0.694 nan 8.280 nan 0.000 0.569 210 S N 0.274 115.530 115.700 -0.739 0.000 2.419 210 S HA -0.221 4.249 4.470 0.000 0.000 0.233 210 S C 1.287 175.285 174.600 -1.003 0.000 1.016 210 S CA 1.270 58.496 58.200 -1.624 0.000 0.974 210 S CB -0.470 62.219 63.200 -0.852 0.000 0.786 210 S HN 0.856 nan 8.310 nan 0.000 0.492 211 N N 1.421 119.748 118.700 -0.622 0.000 2.550 211 N HA -0.124 4.616 4.740 0.000 0.000 0.186 211 N C 0.686 175.942 175.510 -0.423 0.000 1.110 211 N CA 1.014 53.784 53.050 -0.467 0.000 0.912 211 N CB -0.696 37.544 38.487 -0.412 0.000 0.968 211 N HN 0.727 nan 8.380 nan 0.000 0.448 212 H N -1.699 117.166 119.070 -0.343 0.000 2.755 212 H HA 0.249 4.805 4.556 0.000 0.000 0.273 212 H C 0.646 175.809 175.328 -0.276 0.000 1.055 212 H CA -0.595 55.176 56.048 -0.460 0.000 1.191 212 H CB 0.208 29.512 29.762 -0.762 0.000 1.536 212 H HN -0.031 nan 8.280 nan 0.000 0.529 213 F N 1.972 121.849 119.950 -0.122 0.000 2.154 213 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 213 F C 2.574 178.318 175.800 -0.093 0.000 1.087 213 F CA 1.719 59.660 58.000 -0.099 0.000 1.274 213 F CB -0.869 38.090 39.000 -0.069 0.000 1.009 213 F HN 0.485 nan 8.300 nan 0.000 0.485 214 E N 0.130 120.399 120.200 0.116 0.000 2.086 214 E HA -0.134 4.216 4.350 0.000 0.000 0.190 214 E C 1.914 178.533 176.600 0.031 0.000 0.975 214 E CA 0.900 57.336 56.400 0.060 0.000 0.813 214 E CB -0.877 28.851 29.700 0.047 0.000 0.768 214 E HN 0.569 nan 8.360 nan 0.000 0.457 215 Q N 0.096 119.892 119.800 -0.007 0.000 2.030 215 Q HA -0.106 4.234 4.340 0.000 0.000 0.204 215 Q C 2.672 178.726 176.000 0.090 0.000 0.986 215 Q CA 1.534 57.354 55.803 0.028 0.000 0.843 215 Q CB -0.428 28.299 28.738 -0.019 0.000 0.904 215 Q HN 0.535 nan 8.270 nan 0.000 0.420 216 A N 1.799 124.603 122.820 -0.027 0.000 2.042 216 A HA -0.256 4.064 4.320 0.000 0.000 0.222 216 A C 2.033 179.681 177.584 0.108 0.000 1.167 216 A CA 1.638 53.758 52.037 0.139 0.000 0.649 216 A CB -0.522 18.512 19.000 0.056 0.000 0.809 216 A HN 0.305 nan 8.150 nan 0.000 0.457 217 R N -1.394 119.143 120.500 0.062 0.000 2.119 217 R HA 0.043 4.383 4.340 0.000 0.000 0.222 217 R C 1.968 178.302 176.300 0.057 0.000 1.088 217 R CA 1.036 57.161 56.100 0.041 0.000 0.984 217 R CB -0.599 29.713 30.300 0.020 0.000 0.884 217 R HN 0.459 nan 8.270 nan 0.000 0.447 218 L N 1.715 122.987 121.223 0.082 0.000 2.187 218 L HA -0.189 4.151 4.340 0.000 0.000 0.213 218 L C 2.029 178.952 176.870 0.087 0.000 1.100 218 L CA 1.771 56.661 54.840 0.083 0.000 0.765 218 L CB -0.155 41.964 42.059 0.099 0.000 0.904 218 L HN 0.126 nan 8.230 nan 0.000 0.437 219 Q N -1.363 118.505 119.800 0.113 0.000 2.269 219 Q HA -0.011 4.329 4.340 0.000 0.000 0.201 219 Q C 2.144 178.180 176.000 0.059 0.000 0.946 219 Q CA 0.807 56.669 55.803 0.098 0.000 0.877 219 Q CB -0.006 28.813 28.738 0.136 0.000 0.963 219 Q HN 0.511 nan 8.270 nan 0.000 0.472 220 L N 0.286 121.534 121.223 0.041 0.000 2.275 220 L HA -0.114 4.226 4.340 0.000 0.000 0.215 220 L C 2.120 179.001 176.870 0.019 0.000 1.119 220 L CA 1.418 56.267 54.840 0.015 0.000 0.790 220 L CB -0.469 41.589 42.059 -0.001 0.000 0.919 220 L HN 0.406 nan 8.230 nan 0.000 0.443 221 T N -3.923 110.647 114.554 0.028 0.000 3.037 221 T HA 0.123 4.473 4.350 0.000 0.000 0.252 221 T C 1.314 176.032 174.700 0.031 0.000 1.073 221 T CA 0.054 62.170 62.100 0.025 0.000 1.091 221 T CB -0.354 68.529 68.868 0.024 0.000 0.935 221 T HN 0.252 nan 8.240 nan 0.000 0.488 222 R N 2.599 123.122 120.500 0.039 0.000 2.583 222 R HA 0.407 4.747 4.340 0.000 0.000 0.274 222 R C 0.743 177.067 176.300 0.040 0.000 0.998 222 R CA 0.424 56.549 56.100 0.042 0.000 1.081 222 R CB -1.341 28.989 30.300 0.052 0.000 0.940 222 R HN 0.661 nan 8.270 nan 0.000 0.413 223 T N 1.492 116.068 114.554 0.036 0.000 2.814 223 T HA 0.448 4.798 4.350 0.000 0.000 0.297 223 T C -2.097 172.627 174.700 0.040 0.000 0.956 223 T CA -1.327 60.794 62.100 0.035 0.000 1.123 223 T CB 0.970 69.856 68.868 0.030 0.000 0.902 223 T HN 0.588 nan 8.240 nan 0.000 0.528 224 P HA 0.415 nan 4.420 nan 0.000 0.276 224 P C 0.046 177.373 177.300 0.045 0.000 1.243 224 P CA -0.308 62.823 63.100 0.051 0.000 0.768 224 P CB 0.167 31.901 31.700 0.057 0.000 0.856 225 K N 2.516 122.942 120.400 0.044 0.000 2.126 225 K HA 0.236 4.556 4.320 0.000 0.000 0.257 225 K C 0.313 176.939 176.600 0.043 0.000 1.007 225 K CA -0.719 55.592 56.287 0.040 0.000 0.928 225 K CB 0.276 32.799 32.500 0.038 0.000 1.013 225 K HN 0.578 nan 8.250 nan 0.000 0.473 226 K N 1.667 122.092 120.400 0.041 0.000 2.489 226 K HA 0.088 4.408 4.320 0.000 0.000 0.278 226 K C -0.362 176.266 176.600 0.046 0.000 1.000 226 K CA -0.061 56.252 56.287 0.043 0.000 1.012 226 K CB -0.055 32.469 32.500 0.040 0.000 0.903 226 K HN 0.539 nan 8.250 nan 0.000 0.485 227 L N 7.095 128.348 121.223 0.050 0.000 2.455 227 L HA 0.146 4.486 4.340 0.000 0.000 0.272 227 L C -1.549 175.356 176.870 0.058 0.000 1.174 227 L CA -1.731 53.142 54.840 0.054 0.000 0.869 227 L CB 0.301 42.394 42.059 0.057 0.000 1.130 227 L HN 0.683 nan 8.230 nan 0.000 0.474 228 P HA 0.119 nan 4.420 nan 0.000 0.274 228 P C -0.725 176.599 177.300 0.040 0.000 1.246 228 P CA -0.373 62.761 63.100 0.056 0.000 0.795 228 P CB 1.071 32.809 31.700 0.064 0.000 1.006 229 V N 2.437 122.324 119.914 -0.045 0.000 2.407 229 V HA 0.219 4.339 4.120 0.000 0.000 0.278 229 V C 0.608 176.485 176.094 -0.362 0.000 1.037 229 V CA -0.523 61.658 62.300 -0.198 0.000 0.900 229 V CB 0.941 32.573 31.823 -0.318 0.000 0.983 229 V HN 0.539 nan 8.190 nan 0.000 0.459 230 M N 6.156 125.569 119.600 -0.311 0.000 2.108 230 M HA 0.327 4.807 4.480 0.000 0.000 0.347 230 M C -0.383 175.694 176.300 -0.372 0.000 1.326 230 M CA 0.273 55.331 55.300 -0.404 0.000 1.126 230 M CB -0.135 32.093 32.600 -0.620 0.000 1.606 230 M HN 0.588 nan 8.290 nan 0.000 0.462 231 H N 6.669 125.683 119.070 -0.093 0.000 2.562 231 H HA 0.433 4.989 4.556 0.000 0.000 0.314 231 H C -0.670 174.604 175.328 -0.091 0.000 1.079 231 H CA -0.108 55.899 56.048 -0.069 0.000 1.349 231 H CB 0.653 30.378 29.762 -0.062 0.000 1.432 231 H HN 0.675 nan 8.280 nan 0.000 0.479 232 I N 2.631 123.206 120.570 0.009 0.000 2.433 232 I HA 0.026 4.196 4.170 0.000 0.000 0.292 232 I C 0.742 176.818 176.117 -0.067 0.000 1.001 232 I CA -0.963 60.274 61.300 -0.105 0.000 1.119 232 I CB 1.479 39.424 38.000 -0.092 0.000 1.289 232 I HN 0.461 nan 8.210 nan 0.000 0.438 233 N N 8.670 127.291 118.700 -0.132 0.000 2.347 233 N HA -0.031 4.709 4.740 0.000 0.000 0.278 233 N C -1.542 173.941 175.510 -0.044 0.000 1.367 233 N CA -0.939 52.056 53.050 -0.091 0.000 0.898 233 N CB 0.793 39.199 38.487 -0.135 0.000 1.203 233 N HN 0.366 nan 8.380 nan 0.000 0.491 234 P HA -0.008 nan 4.420 nan 0.000 0.237 234 P C 0.064 177.342 177.300 -0.038 0.000 1.178 234 P CA 0.592 63.685 63.100 -0.012 0.000 0.766 234 P CB 0.503 32.200 31.700 -0.005 0.000 0.876 235 D N -0.173 120.186 120.400 -0.069 0.000 2.277 235 D HA -0.022 4.619 4.640 0.000 0.000 0.208 235 D C 0.666 176.883 176.300 -0.139 0.000 0.962 235 D CA 0.458 54.406 54.000 -0.087 0.000 0.865 235 D CB -0.344 40.406 40.800 -0.083 0.000 0.939 235 D HN 0.049 nan 8.370 nan 0.000 0.510 236 V N 2.020 121.801 119.914 -0.222 0.000 2.479 236 V HA 0.021 4.141 4.120 0.000 0.000 0.281 236 V C 1.294 177.208 176.094 -0.299 0.000 1.031 236 V CA 0.381 62.429 62.300 -0.419 0.000 1.038 236 V CB 1.185 32.404 31.823 -1.007 0.000 0.981 236 V HN -0.022 nan 8.190 nan 0.000 0.478 237 K N 2.023 122.283 120.400 -0.232 0.000 2.438 237 K HA 0.225 4.545 4.320 0.000 0.000 0.206 237 K C -0.053 176.481 176.600 -0.110 0.000 1.081 237 K CA -0.084 56.133 56.287 -0.116 0.000 1.053 237 K CB 0.675 33.132 32.500 -0.072 0.000 0.908 237 K HN 0.699 nan 8.250 nan 0.000 0.556 238 D N 1.348 121.634 120.400 -0.190 0.000 2.440 238 D HA 0.076 4.716 4.640 0.000 0.000 0.239 238 D C 0.821 177.009 176.300 -0.187 0.000 1.084 238 D CA -0.445 53.477 54.000 -0.131 0.000 0.843 238 D CB 1.348 42.113 40.800 -0.058 0.000 1.097 238 D HN -0.186 nan 8.370 nan 0.000 0.531 239 L N 4.130 125.232 121.223 -0.202 0.000 2.127 239 L HA -0.063 4.277 4.340 0.000 0.000 0.211 239 L C 1.195 178.034 176.870 -0.052 0.000 1.089 239 L CA 1.773 56.549 54.840 -0.108 0.000 0.757 239 L CB -0.481 41.312 42.059 -0.443 0.000 0.899 239 L HN 0.378 nan 8.230 nan 0.000 0.434 240 F N -0.988 119.064 119.950 0.169 0.000 2.811 240 F HA 0.261 4.788 4.527 -0.000 0.000 0.301 240 F C 2.046 177.912 175.800 0.110 0.000 1.151 240 F CA 0.436 58.523 58.000 0.146 0.000 1.412 240 F CB -0.976 38.080 39.000 0.095 0.000 1.113 240 F HN 0.147 nan 8.300 nan 0.000 0.579 241 A N -1.069 121.836 122.820 0.141 0.000 2.390 241 A HA 0.261 4.581 4.320 0.000 0.000 0.232 241 A C 0.322 177.900 177.584 -0.009 0.000 1.233 241 A CA -0.321 51.738 52.037 0.038 0.000 0.907 241 A CB -0.723 18.237 19.000 -0.067 0.000 0.967 241 A HN 0.085 nan 8.150 nan 0.000 0.512 242 F N 0.851 120.855 119.950 0.090 0.000 2.506 242 F HA 0.440 4.967 4.527 -0.000 0.000 0.351 242 F C 1.211 177.107 175.800 0.160 0.000 1.136 242 F CA 1.055 59.107 58.000 0.088 0.000 1.298 242 F CB 0.605 39.702 39.000 0.162 0.000 1.145 242 F HN 0.375 nan 8.300 nan 0.000 0.593 243 R N 2.419 123.128 120.500 0.348 0.000 2.892 243 R HA 0.465 4.805 4.340 0.000 0.000 0.265 243 R C 0.282 176.832 176.300 0.416 0.000 1.025 243 R CA -0.591 55.712 56.100 0.338 0.000 0.982 243 R CB -0.229 30.202 30.300 0.219 0.000 1.185 243 R HN 0.719 nan 8.270 nan 0.000 0.484 244 F N 0.991 121.082 119.950 0.234 0.000 2.120 244 F HA -0.161 4.366 4.527 -0.000 0.000 0.300 244 F C 1.575 177.502 175.800 0.212 0.000 1.095 244 F CA 2.682 60.767 58.000 0.142 0.000 1.249 244 F CB 0.148 39.108 39.000 -0.067 0.000 0.995 244 F HN 0.816 nan 8.300 nan 0.000 0.480 245 E N 0.059 120.361 120.200 0.169 0.000 2.409 245 E HA -0.161 4.189 4.350 0.000 0.000 0.198 245 E C 1.550 178.101 176.600 -0.082 0.000 1.024 245 E CA 1.017 57.431 56.400 0.023 0.000 0.861 245 E CB -0.487 29.270 29.700 0.094 0.000 0.788 245 E HN 0.430 nan 8.360 nan 0.000 0.521 246 D N -0.539 119.780 120.400 -0.134 0.000 2.348 246 D HA -0.049 4.591 4.640 0.000 0.000 0.216 246 D C -0.348 175.603 176.300 -0.582 0.000 0.970 246 D CA 0.652 54.433 54.000 -0.365 0.000 0.889 246 D CB 0.103 40.643 40.800 -0.432 0.000 0.912 246 D HN 0.144 nan 8.370 nan 0.000 0.524 247 F N -0.053 119.776 119.950 -0.201 0.000 2.495 247 F HA 0.454 4.981 4.527 -0.000 0.000 0.327 247 F C 0.579 176.214 175.800 -0.276 0.000 1.103 247 F CA -1.024 56.817 58.000 -0.266 0.000 0.949 247 F CB 1.905 40.671 39.000 -0.388 0.000 1.142 247 F HN -0.484 nan 8.300 nan 0.000 0.457 248 R N 3.103 123.597 120.500 -0.011 0.000 2.510 248 R HA 0.563 4.903 4.340 0.000 0.000 0.294 248 R C -2.224 174.082 176.300 0.010 0.000 1.056 248 R CA -0.856 55.233 56.100 -0.018 0.000 0.918 248 R CB 1.601 31.905 30.300 0.007 0.000 1.187 248 R HN 0.699 nan 8.270 nan 0.000 0.437 249 L N 3.869 125.062 121.223 -0.052 0.000 2.295 249 L HA 0.369 4.709 4.340 0.000 0.000 0.285 249 L C -0.823 176.060 176.870 0.022 0.000 1.035 249 L CA -0.206 54.597 54.840 -0.061 0.000 0.806 249 L CB 1.446 43.433 42.059 -0.120 0.000 1.214 249 L HN 0.568 nan 8.230 nan 0.000 0.426 250 D N 4.707 125.142 120.400 0.058 0.000 2.586 250 D HA 0.371 5.011 4.640 0.000 0.000 0.234 250 D C 0.791 177.118 176.300 0.046 0.000 1.132 250 D CA 1.603 55.647 54.000 0.074 0.000 0.860 250 D CB 0.272 41.122 40.800 0.083 0.000 1.159 250 D HN 0.952 nan 8.370 nan 0.000 0.490 251 G N 0.000 108.824 108.800 0.041 0.000 5.446 251 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 251 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 251 G CA 0.000 45.120 45.100 0.034 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925