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 2woj_1_C DATA FIRST_RESID 5 DATA SEQUENCE VEPNLHSLIT STTHKWIFVG GKGGVGKTTS SCSIAIQMAL SQPNKQFLLI DATA SEQUENCE STDPAHNLSD AFGEKFGKDA RKVTGMNNLS CMEIDPSAAL KDMNDXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XLADLTGSIP GIDEALSFME VMKHIKRQXX DATA SEQUENCE XXXXTFDTVI FDTAPTGHTL RFLQLPNTLS KLLEXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXSG KLNELKANVE TIRQQFTDPD LTTFVCVCIS EFLSLYETER DATA SEQUENCE LIQELISYDM DVNSIIVNQL LFAXXXXXXX CKRCQARWKM QKKYLDQIDE DATA SEQUENCE LYEDFHVVKM PLCAGEIRGL NNLTKFSQFL NKEYNPITDG KVIYELE 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.140 176.094 0.076 0.000 1.182 5 V CA 0.000 62.290 62.300 -0.017 0.000 1.235 5 V CB 0.000 31.749 31.823 -0.124 0.000 1.184 6 E N 6.552 126.858 120.200 0.178 0.000 2.529 6 E HA 0.128 4.477 4.350 -0.001 0.000 0.259 6 E C -2.030 174.736 176.600 0.277 0.000 0.966 6 E CA -0.950 55.579 56.400 0.215 0.000 0.937 6 E CB 0.401 30.223 29.700 0.204 0.000 0.923 6 E HN 0.480 nan 8.360 nan 0.000 0.468 7 P HA 0.042 nan 4.420 nan 0.000 0.235 7 P C -1.320 176.062 177.300 0.136 0.000 1.725 7 P CA -0.001 63.196 63.100 0.161 0.000 0.894 7 P CB -0.322 31.449 31.700 0.117 0.000 1.704 8 N N -1.122 117.656 118.700 0.130 0.000 3.039 8 N HA 0.230 4.969 4.740 -0.001 0.000 0.257 8 N C -0.303 175.180 175.510 -0.046 0.000 1.497 8 N CA -0.987 52.099 53.050 0.061 0.000 0.861 8 N CB 0.287 38.810 38.487 0.059 0.000 1.479 8 N HN -0.248 nan 8.380 nan 0.000 0.547 9 L N -0.056 121.132 121.223 -0.060 0.000 2.818 9 L HA 0.257 4.596 4.340 -0.001 0.000 0.243 9 L C 1.265 178.057 176.870 -0.130 0.000 1.185 9 L CA -0.105 54.643 54.840 -0.153 0.000 0.988 9 L CB -0.744 41.254 42.059 -0.101 0.000 1.292 9 L HN 0.728 nan 8.230 nan 0.000 0.519 10 H N 0.379 119.362 119.070 -0.145 0.000 2.390 10 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 10 H C 2.353 177.616 175.328 -0.108 0.000 1.106 10 H CA 2.140 58.126 56.048 -0.103 0.000 1.297 10 H CB 0.364 30.088 29.762 -0.063 0.000 1.375 10 H HN 0.160 nan 8.280 nan 0.000 0.509 11 S N -0.692 114.915 115.700 -0.155 0.000 2.382 11 S HA -0.109 4.360 4.470 -0.001 0.000 0.228 11 S C 1.982 176.474 174.600 -0.179 0.000 1.027 11 S CA 1.130 59.241 58.200 -0.148 0.000 0.991 11 S CB -0.301 62.842 63.200 -0.095 0.000 0.823 11 S HN 0.397 nan 8.310 nan 0.000 0.469 12 L N 1.273 122.359 121.223 -0.228 0.000 2.127 12 L HA 0.246 4.586 4.340 -0.001 0.000 0.203 12 L C 1.784 178.532 176.870 -0.202 0.000 1.080 12 L CA 1.390 56.085 54.840 -0.243 0.000 0.768 12 L CB -0.480 41.428 42.059 -0.252 0.000 0.924 12 L HN 0.261 nan 8.230 nan 0.000 0.444 13 I N -0.266 120.175 120.570 -0.216 0.000 2.361 13 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 13 I C 1.558 177.556 176.117 -0.199 0.000 1.133 13 I CA 1.713 62.890 61.300 -0.205 0.000 1.413 13 I CB -0.460 37.422 38.000 -0.196 0.000 1.073 13 I HN 0.476 nan 8.210 nan 0.000 0.424 14 T N -3.088 111.309 114.554 -0.263 0.000 3.145 14 T HA 0.133 4.482 4.350 -0.001 0.000 0.255 14 T C 0.739 175.392 174.700 -0.079 0.000 1.039 14 T CA -0.310 61.675 62.100 -0.192 0.000 0.928 14 T CB -0.119 68.562 68.868 -0.312 0.000 1.029 14 T HN 0.108 nan 8.240 nan 0.000 0.554 15 S N 2.215 117.891 115.700 -0.040 0.000 2.549 15 S HA 0.169 4.639 4.470 -0.001 0.000 0.286 15 S C 1.461 176.111 174.600 0.083 0.000 1.314 15 S CA 0.254 58.494 58.200 0.067 0.000 1.062 15 S CB 0.501 63.814 63.200 0.189 0.000 0.865 15 S HN 0.628 nan 8.310 nan 0.000 0.498 16 T N 0.306 114.902 114.554 0.071 0.000 3.069 16 T HA 0.129 4.478 4.350 -0.001 0.000 0.252 16 T C 1.293 176.005 174.700 0.020 0.000 1.053 16 T CA 0.482 62.605 62.100 0.038 0.000 0.964 16 T CB -0.167 68.712 68.868 0.018 0.000 1.005 16 T HN 0.710 nan 8.240 nan 0.000 0.532 17 T N -2.192 112.384 114.554 0.038 0.000 2.964 17 T HA 0.200 4.550 4.350 -0.001 0.000 0.249 17 T C 0.555 175.199 174.700 -0.093 0.000 1.000 17 T CA -0.310 61.761 62.100 -0.047 0.000 0.992 17 T CB -0.367 68.443 68.868 -0.096 0.000 1.087 17 T HN 0.443 nan 8.240 nan 0.000 0.489 18 H N 1.850 120.919 119.070 -0.001 0.000 2.848 18 H HA 0.300 4.855 4.556 -0.002 0.000 0.317 18 H C 0.620 175.900 175.328 -0.080 0.000 1.046 18 H CA 0.379 56.430 56.048 0.006 0.000 1.470 18 H CB 1.339 31.126 29.762 0.043 0.000 1.483 18 H HN 0.356 nan 8.280 nan 0.000 0.548 19 K N 2.855 123.200 120.400 -0.093 0.000 2.387 19 K HA 0.049 4.368 4.320 -0.001 0.000 0.197 19 K C -0.326 175.958 176.600 -0.528 0.000 1.127 19 K CA 0.446 56.465 56.287 -0.447 0.000 0.950 19 K CB 0.833 32.876 32.500 -0.761 0.000 1.017 19 K HN 0.449 nan 8.250 nan 0.000 0.519 20 W N 1.829 123.230 121.300 0.169 0.000 2.554 20 W HA 0.494 5.153 4.660 -0.001 0.000 0.324 20 W C -0.752 175.810 176.519 0.072 0.000 1.018 20 W CA -0.549 56.880 57.345 0.140 0.000 1.243 20 W CB 0.895 30.495 29.460 0.234 0.000 1.345 20 W HN -0.214 nan 8.180 nan 0.000 0.441 21 I N 3.874 124.546 120.570 0.170 0.000 2.410 21 I HA 0.349 4.518 4.170 -0.001 0.000 0.286 21 I C -0.883 175.227 176.117 -0.011 0.000 1.009 21 I CA -0.875 60.482 61.300 0.096 0.000 1.111 21 I CB 0.914 38.939 38.000 0.041 0.000 1.262 21 I HN 0.190 nan 8.210 nan 0.000 0.443 22 F N 5.633 125.618 119.950 0.059 0.000 2.394 22 F HA 0.466 4.993 4.527 -0.001 0.000 0.340 22 F C 0.200 175.715 175.800 -0.475 0.000 1.105 22 F CA -0.715 57.189 58.000 -0.159 0.000 1.124 22 F CB 1.525 40.326 39.000 -0.330 0.000 1.145 22 F HN 0.019 nan 8.300 nan 0.000 0.505 23 V N 2.945 122.740 119.914 -0.199 0.000 2.378 23 V HA 0.829 4.948 4.120 -0.001 0.000 0.288 23 V C 0.151 176.094 176.094 -0.253 0.000 1.016 23 V CA -0.494 61.652 62.300 -0.256 0.000 0.840 23 V CB 0.949 32.722 31.823 -0.082 0.000 0.994 23 V HN 0.939 nan 8.190 nan 0.000 0.431 24 G N 2.134 110.740 108.800 -0.325 0.000 2.766 24 G HA2 0.935 4.894 3.960 -0.001 0.000 0.288 24 G HA3 0.935 4.894 3.960 -0.001 0.000 0.288 24 G C -0.379 174.661 174.900 0.233 0.000 1.408 24 G CA -0.187 44.943 45.100 0.050 0.000 0.852 24 G HN 1.293 nan 8.290 nan 0.000 0.487 25 G N -1.054 107.889 108.800 0.238 0.000 2.362 25 G HA2 0.384 4.343 3.960 -0.001 0.000 0.288 25 G HA3 0.384 4.343 3.960 -0.001 0.000 0.288 25 G C -0.687 174.273 174.900 0.101 0.000 1.305 25 G CA -0.246 44.946 45.100 0.154 0.000 0.910 25 G HN 0.710 nan 8.290 nan 0.000 0.518 26 K N -0.036 120.403 120.400 0.066 0.000 2.286 26 K HA 0.490 4.809 4.320 -0.001 0.000 0.256 26 K C 1.098 177.728 176.600 0.050 0.000 0.999 26 K CA 0.334 56.652 56.287 0.052 0.000 0.908 26 K CB 0.091 32.611 32.500 0.035 0.000 0.981 26 K HN 1.081 nan 8.250 nan 0.000 0.500 27 G N -0.051 108.776 108.800 0.045 0.000 2.432 27 G HA2 0.319 4.278 3.960 -0.001 0.000 0.239 27 G HA3 0.319 4.278 3.960 -0.001 0.000 0.239 27 G C 0.739 175.654 174.900 0.024 0.000 1.291 27 G CA 0.081 45.203 45.100 0.037 0.000 0.863 27 G HN 0.984 nan 8.290 nan 0.000 0.560 28 G N -0.248 108.562 108.800 0.017 0.000 2.168 28 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.263 28 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.263 28 G C 1.215 176.116 174.900 0.001 0.000 0.977 28 G CA 1.120 46.222 45.100 0.004 0.000 0.659 28 G HN 1.947 nan 8.290 nan 0.000 0.533 29 V N -2.824 117.097 119.914 0.012 0.000 3.129 29 V HA 0.551 4.670 4.120 -0.001 0.000 0.259 29 V C 1.825 177.928 176.094 0.014 0.000 1.116 29 V CA 1.464 63.773 62.300 0.015 0.000 1.127 29 V CB -0.086 31.752 31.823 0.025 0.000 0.742 29 V HN 2.223 nan 8.190 nan 0.000 0.474 30 G N 0.210 109.014 108.800 0.006 0.000 2.155 30 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.135 30 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.135 30 G C 0.457 175.369 174.900 0.019 0.000 1.023 30 G CA 0.214 45.315 45.100 0.001 0.000 0.688 30 G HN 0.449 nan 8.290 nan 0.000 0.499 31 K N -0.332 120.081 120.400 0.021 0.000 2.026 31 K HA -0.052 4.267 4.320 -0.001 0.000 0.208 31 K C 2.589 179.198 176.600 0.014 0.000 1.048 31 K CA 1.904 58.205 56.287 0.024 0.000 0.929 31 K CB -0.228 32.292 32.500 0.033 0.000 0.713 31 K HN 0.308 nan 8.250 nan 0.000 0.439 32 T N 0.728 115.285 114.554 0.005 0.000 2.708 32 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 32 T C 1.948 176.628 174.700 -0.033 0.000 1.037 32 T CA 1.802 63.900 62.100 -0.005 0.000 1.146 32 T CB -0.397 68.469 68.868 -0.003 0.000 0.865 32 T HN 0.273 nan 8.240 nan 0.000 0.435 33 T N 1.988 116.509 114.554 -0.055 0.000 2.684 33 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 33 T C 2.397 177.109 174.700 0.021 0.000 1.036 33 T CA 1.576 63.624 62.100 -0.088 0.000 1.148 33 T CB -0.438 68.322 68.868 -0.180 0.000 0.863 33 T HN 0.310 nan 8.240 nan 0.000 0.436 34 S N 1.467 117.208 115.700 0.069 0.000 2.383 34 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 34 S C 2.534 177.159 174.600 0.042 0.000 1.026 34 S CA 1.243 59.507 58.200 0.106 0.000 0.981 34 S CB -0.334 62.921 63.200 0.093 0.000 0.818 34 S HN 0.751 nan 8.310 nan 0.000 0.472 35 S N 0.818 116.526 115.700 0.014 0.000 2.395 35 S HA -0.068 4.401 4.470 -0.001 0.000 0.225 35 S C 2.067 176.664 174.600 -0.004 0.000 1.027 35 S CA 0.845 59.039 58.200 -0.009 0.000 0.965 35 S CB -1.010 62.182 63.200 -0.012 0.000 0.812 35 S HN 0.554 nan 8.310 nan 0.000 0.482 36 C N 2.019 121.323 119.300 0.007 0.000 2.413 36 C HA -0.030 4.429 4.460 -0.001 0.000 0.276 36 C C 3.279 178.287 174.990 0.029 0.000 1.248 36 C CA 1.234 60.271 59.018 0.032 0.000 1.742 36 C CB -1.672 25.992 27.740 -0.127 0.000 2.017 36 C HN 0.668 nan 8.230 nan 0.000 0.481 37 S N 0.839 116.557 115.700 0.030 0.000 2.355 37 S HA -0.068 4.402 4.470 -0.001 0.000 0.222 37 S C 1.649 176.235 174.600 -0.022 0.000 1.031 37 S CA 1.342 59.567 58.200 0.042 0.000 0.993 37 S CB -0.358 62.920 63.200 0.131 0.000 0.859 37 S HN 0.570 nan 8.310 nan 0.000 0.453 38 I N 1.799 122.348 120.570 -0.035 0.000 2.179 38 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 38 I C 2.698 178.726 176.117 -0.149 0.000 1.088 38 I CA 1.162 62.409 61.300 -0.087 0.000 1.357 38 I CB -0.472 37.481 38.000 -0.077 0.000 1.051 38 I HN 0.267 nan 8.210 nan 0.000 0.409 39 A N 0.862 123.606 122.820 -0.127 0.000 1.902 39 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 39 A C 2.296 179.740 177.584 -0.233 0.000 1.181 39 A CA 1.514 53.433 52.037 -0.197 0.000 0.623 39 A CB -0.808 18.125 19.000 -0.112 0.000 0.818 39 A HN 0.381 nan 8.150 nan 0.000 0.443 40 I N -0.647 119.860 120.570 -0.104 0.000 2.179 40 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 40 I C 2.765 178.791 176.117 -0.150 0.000 1.088 40 I CA 1.230 62.480 61.300 -0.082 0.000 1.357 40 I CB -0.326 37.680 38.000 0.009 0.000 1.051 40 I HN 0.326 nan 8.210 nan 0.000 0.409 41 Q N 0.094 119.803 119.800 -0.151 0.000 2.096 41 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 41 Q C 2.281 178.136 176.000 -0.241 0.000 0.982 41 Q CA 1.751 57.458 55.803 -0.160 0.000 0.850 41 Q CB -0.315 28.345 28.738 -0.130 0.000 0.901 41 Q HN 0.568 nan 8.270 nan 0.000 0.422 42 M N -0.323 119.050 119.600 -0.379 0.000 2.086 42 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 42 M C 2.297 178.143 176.300 -0.757 0.000 1.067 42 M CA 1.593 56.535 55.300 -0.596 0.000 1.116 42 M CB -0.407 31.690 32.600 -0.839 0.000 1.348 42 M HN 0.163 nan 8.290 nan 0.000 0.407 43 A N 0.507 122.845 122.820 -0.804 0.000 1.902 43 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 43 A C 2.093 179.609 177.584 -0.113 0.000 1.181 43 A CA 1.403 53.206 52.037 -0.391 0.000 0.623 43 A CB -0.953 17.927 19.000 -0.201 0.000 0.818 43 A HN 0.456 nan 8.150 nan 0.000 0.443 44 L N -0.529 120.620 121.223 -0.124 0.000 2.093 44 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 44 L C 2.884 179.728 176.870 -0.043 0.000 1.085 44 L CA 1.585 56.389 54.840 -0.060 0.000 0.755 44 L CB -0.348 41.674 42.059 -0.061 0.000 0.904 44 L HN 0.544 nan 8.230 nan 0.000 0.435 45 S N -0.880 114.776 115.700 -0.074 0.000 2.470 45 S HA -0.051 4.418 4.470 -0.001 0.000 0.225 45 S C 1.023 175.623 174.600 -0.000 0.000 1.006 45 S CA 0.369 58.543 58.200 -0.043 0.000 0.934 45 S CB 0.133 63.287 63.200 -0.077 0.000 0.778 45 S HN 0.471 nan 8.310 nan 0.000 0.517 46 Q N 0.706 120.531 119.800 0.042 0.000 3.122 46 Q HA 0.284 4.623 4.340 -0.001 0.000 0.282 46 Q C -2.372 173.730 176.000 0.171 0.000 0.947 46 Q CA -1.853 54.028 55.803 0.129 0.000 0.812 46 Q CB 1.601 30.482 28.738 0.238 0.000 1.333 46 Q HN 0.282 nan 8.270 nan 0.000 0.430 47 P HA -0.192 nan 4.420 nan 0.000 0.218 47 P C 0.705 178.043 177.300 0.063 0.000 1.146 47 P CA 1.285 64.429 63.100 0.074 0.000 0.813 47 P CB 0.338 32.060 31.700 0.037 0.000 0.778 48 N N -0.769 117.958 118.700 0.045 0.000 2.396 48 N HA -0.045 4.694 4.740 -0.001 0.000 0.180 48 N C 0.652 176.146 175.510 -0.027 0.000 1.028 48 N CA 0.945 53.998 53.050 0.005 0.000 0.893 48 N CB -0.145 38.339 38.487 -0.006 0.000 0.967 48 N HN 0.301 nan 8.380 nan 0.000 0.440 49 K N 0.358 120.748 120.400 -0.017 0.000 2.095 49 K HA 0.288 4.607 4.320 -0.001 0.000 0.252 49 K C -0.322 176.132 176.600 -0.244 0.000 0.977 49 K CA -0.596 55.575 56.287 -0.194 0.000 0.900 49 K CB 1.077 33.375 32.500 -0.337 0.000 1.060 49 K HN -0.202 nan 8.250 nan 0.000 0.449 50 Q N 1.528 121.083 119.800 -0.408 0.000 2.322 50 Q HA 0.401 4.741 4.340 -0.001 0.000 0.265 50 Q C -1.753 174.036 176.000 -0.351 0.000 0.985 50 Q CA -0.293 55.385 55.803 -0.208 0.000 0.849 50 Q CB 0.759 29.406 28.738 -0.151 0.000 1.274 50 Q HN 0.334 nan 8.270 nan 0.000 0.449 51 F N 2.800 122.804 119.950 0.089 0.000 2.495 51 F HA 0.560 5.086 4.527 -0.002 0.000 0.327 51 F C -0.704 174.944 175.800 -0.253 0.000 1.103 51 F CA -1.086 56.878 58.000 -0.060 0.000 0.949 51 F CB 1.459 40.395 39.000 -0.107 0.000 1.142 51 F HN 0.368 nan 8.300 nan 0.000 0.457 52 L N 4.494 125.470 121.223 -0.411 0.000 2.333 52 L HA 0.659 4.998 4.340 -0.001 0.000 0.280 52 L C -1.637 174.936 176.870 -0.496 0.000 1.004 52 L CA -0.813 53.550 54.840 -0.795 0.000 0.820 52 L CB 1.481 42.641 42.059 -1.498 0.000 1.247 52 L HN 0.552 nan 8.230 nan 0.000 0.416 53 L N 6.851 127.817 121.223 -0.429 0.000 2.276 53 L HA 0.589 4.928 4.340 -0.001 0.000 0.286 53 L C -0.902 175.750 176.870 -0.363 0.000 1.024 53 L CA 0.018 54.653 54.840 -0.341 0.000 0.826 53 L CB 0.982 42.899 42.059 -0.236 0.000 1.211 53 L HN 0.687 nan 8.230 nan 0.000 0.422 54 I N 3.548 123.903 120.570 -0.359 0.000 2.474 54 I HA 0.466 4.635 4.170 -0.001 0.000 0.294 54 I C -0.527 175.524 176.117 -0.109 0.000 1.005 54 I CA -0.290 60.854 61.300 -0.261 0.000 1.113 54 I CB 1.947 39.783 38.000 -0.275 0.000 1.289 54 I HN 0.689 nan 8.210 nan 0.000 0.436 55 S N 3.977 119.660 115.700 -0.028 0.000 2.452 55 S HA 0.281 4.750 4.470 -0.001 0.000 0.284 55 S C 0.699 175.418 174.600 0.199 0.000 1.171 55 S CA -0.065 58.207 58.200 0.120 0.000 1.064 55 S CB 0.631 63.983 63.200 0.254 0.000 0.967 55 S HN 0.766 nan 8.310 nan 0.000 0.484 56 T N 0.671 115.305 114.554 0.134 0.000 3.134 56 T HA 0.204 4.554 4.350 -0.001 0.000 0.260 56 T C 0.024 174.719 174.700 -0.009 0.000 1.027 56 T CA -0.463 61.663 62.100 0.044 0.000 0.913 56 T CB -0.137 68.654 68.868 -0.128 0.000 1.046 56 T HN 0.534 nan 8.240 nan 0.000 0.553 57 D N 2.796 123.200 120.400 0.007 0.000 2.339 57 D HA 0.237 4.876 4.640 -0.001 0.000 0.256 57 D C -1.594 174.509 176.300 -0.328 0.000 1.214 57 D CA -2.420 51.526 54.000 -0.090 0.000 0.877 57 D CB 1.877 42.656 40.800 -0.034 0.000 1.111 57 D HN 0.022 nan 8.370 nan 0.000 0.478 58 P HA -0.039 nan 4.420 nan 0.000 0.219 58 P C -0.222 176.796 177.300 -0.471 0.000 1.146 58 P CA 0.720 63.576 63.100 -0.406 0.000 0.808 58 P CB 0.204 31.781 31.700 -0.206 0.000 0.779 59 A N 0.689 123.332 122.820 -0.295 0.000 2.798 59 A HA 0.153 4.472 4.320 -0.001 0.000 0.316 59 A C -0.040 177.460 177.584 -0.140 0.000 1.506 59 A CA -0.373 51.559 52.037 -0.176 0.000 1.162 59 A CB -1.053 17.896 19.000 -0.085 0.000 1.138 59 A HN 0.119 nan 8.150 nan 0.000 0.532 60 H N 1.436 120.521 119.070 0.025 0.000 2.790 60 H HA 0.115 4.670 4.556 -0.001 0.000 0.358 60 H C 0.082 175.439 175.328 0.047 0.000 1.103 60 H CA 0.212 56.283 56.048 0.039 0.000 1.426 60 H CB 0.877 30.673 29.762 0.056 0.000 1.424 60 H HN 0.648 nan 8.280 nan 0.000 0.599 61 N N 1.892 120.703 118.700 0.186 0.000 2.143 61 N HA 0.056 4.795 4.740 -0.001 0.000 0.229 61 N C 1.671 177.270 175.510 0.148 0.000 1.294 61 N CA -0.019 53.106 53.050 0.125 0.000 0.883 61 N CB 0.788 39.312 38.487 0.062 0.000 1.148 61 N HN 0.438 nan 8.380 nan 0.000 0.511 62 L N 0.246 121.593 121.223 0.207 0.000 2.056 62 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 62 L C 2.066 179.231 176.870 0.493 0.000 1.078 62 L CA 1.056 56.081 54.840 0.308 0.000 0.749 62 L CB -0.332 41.867 42.059 0.232 0.000 0.901 62 L HN 0.032 nan 8.230 nan 0.000 0.433 63 S N -0.237 115.715 115.700 0.421 0.000 2.356 63 S HA -0.187 4.282 4.470 -0.001 0.000 0.223 63 S C 1.556 176.247 174.600 0.152 0.000 1.032 63 S CA 1.428 59.782 58.200 0.256 0.000 1.005 63 S CB -0.326 62.940 63.200 0.109 0.000 0.867 63 S HN 0.451 nan 8.310 nan 0.000 0.449 64 D N 1.845 122.317 120.400 0.121 0.000 2.123 64 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 64 D C 2.166 178.489 176.300 0.038 0.000 0.992 64 D CA 1.331 55.367 54.000 0.060 0.000 0.833 64 D CB -0.447 40.379 40.800 0.042 0.000 0.954 64 D HN 0.415 nan 8.370 nan 0.000 0.455 65 A N 0.253 123.094 122.820 0.035 0.000 1.902 65 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 65 A C 1.950 179.444 177.584 -0.149 0.000 1.181 65 A CA 1.030 53.007 52.037 -0.101 0.000 0.623 65 A CB -0.800 18.087 19.000 -0.189 0.000 0.818 65 A HN 0.144 nan 8.150 nan 0.000 0.443 66 F N -0.903 119.101 119.950 0.089 0.000 2.569 66 F HA 0.305 4.831 4.527 -0.002 0.000 0.295 66 F C 1.907 177.713 175.800 0.009 0.000 1.115 66 F CA 0.747 58.798 58.000 0.086 0.000 1.450 66 F CB -0.013 39.122 39.000 0.225 0.000 1.107 66 F HN 0.379 nan 8.300 nan 0.000 0.563 67 G N 1.198 110.075 108.800 0.127 0.000 2.160 67 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 67 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 67 G C -0.069 174.813 174.900 -0.030 0.000 1.022 67 G CA 0.411 45.532 45.100 0.035 0.000 0.741 67 G HN 0.497 nan 8.290 nan 0.000 0.508 68 E N -1.588 118.540 120.200 -0.121 0.000 2.408 68 E HA 0.719 5.068 4.350 -0.001 0.000 0.275 68 E C -0.835 175.431 176.600 -0.557 0.000 0.935 68 E CA -1.491 54.721 56.400 -0.314 0.000 0.775 68 E CB 1.289 30.778 29.700 -0.352 0.000 1.277 68 E HN 0.022 nan 8.360 nan 0.000 0.455 69 K N 1.885 122.000 120.400 -0.475 0.000 2.262 69 K HA 0.342 4.661 4.320 -0.001 0.000 0.282 69 K C -1.785 174.541 176.600 -0.456 0.000 1.066 69 K CA -0.311 55.761 56.287 -0.357 0.000 0.901 69 K CB 0.004 32.404 32.500 -0.166 0.000 1.089 69 K HN 0.378 nan 8.250 nan 0.000 0.476 70 F N 1.296 121.231 119.950 -0.025 0.000 2.461 70 F HA 0.793 5.319 4.527 -0.001 0.000 0.337 70 F C 1.316 177.080 175.800 -0.060 0.000 1.079 70 F CA -0.119 57.849 58.000 -0.054 0.000 1.032 70 F CB 1.526 40.480 39.000 -0.076 0.000 1.327 70 F HN 0.606 nan 8.300 nan 0.000 0.491 71 G N -0.432 108.462 108.800 0.156 0.000 2.561 71 G HA2 0.281 4.240 3.960 -0.001 0.000 0.310 71 G HA3 0.281 4.240 3.960 -0.001 0.000 0.310 71 G C -0.373 174.533 174.900 0.011 0.000 1.292 71 G CA -0.506 44.623 45.100 0.048 0.000 0.811 71 G HN 0.539 nan 8.290 nan 0.000 0.482 72 K N -0.655 119.753 120.400 0.014 0.000 2.217 72 K HA 0.053 4.372 4.320 -0.001 0.000 0.202 72 K C -0.452 176.165 176.600 0.028 0.000 1.051 72 K CA 0.821 57.117 56.287 0.014 0.000 0.952 72 K CB 0.050 32.568 32.500 0.030 0.000 0.736 72 K HN 0.203 nan 8.250 nan 0.000 0.453 73 D N 2.237 122.661 120.400 0.040 0.000 2.295 73 D HA 0.219 4.858 4.640 -0.001 0.000 0.248 73 D C -0.481 175.858 176.300 0.066 0.000 1.154 73 D CA -0.071 53.963 54.000 0.056 0.000 0.857 73 D CB 1.508 42.340 40.800 0.052 0.000 1.117 73 D HN 0.339 nan 8.370 nan 0.000 0.468 74 A N 4.210 127.079 122.820 0.081 0.000 2.584 74 A HA 0.040 4.359 4.320 -0.001 0.000 0.239 74 A C 0.488 178.132 177.584 0.099 0.000 1.043 74 A CA 0.498 52.580 52.037 0.075 0.000 0.756 74 A CB 0.177 19.299 19.000 0.202 0.000 0.963 74 A HN 0.491 nan 8.150 nan 0.000 0.511 75 R N 1.989 122.536 120.500 0.079 0.000 2.686 75 R HA 0.291 4.630 4.340 -0.001 0.000 0.283 75 R C -0.708 175.647 176.300 0.092 0.000 0.978 75 R CA -1.098 55.078 56.100 0.127 0.000 0.897 75 R CB 1.725 32.163 30.300 0.230 0.000 1.192 75 R HN 0.678 nan 8.270 nan 0.000 0.457 76 K N 1.654 122.104 120.400 0.083 0.000 2.448 76 K HA 0.056 4.375 4.320 -0.001 0.000 0.278 76 K C 0.004 176.643 176.600 0.066 0.000 1.009 76 K CA 0.008 56.321 56.287 0.045 0.000 0.995 76 K CB 0.700 33.224 32.500 0.040 0.000 0.917 76 K HN 0.290 nan 8.250 nan 0.000 0.481 77 V N 3.681 123.571 119.914 -0.040 0.000 2.529 77 V HA -0.056 4.063 4.120 -0.001 0.000 0.292 77 V C 0.612 176.692 176.094 -0.023 0.000 1.028 77 V CA 0.204 62.459 62.300 -0.074 0.000 1.074 77 V CB 0.362 31.968 31.823 -0.363 0.000 0.958 77 V HN 0.689 nan 8.190 nan 0.000 0.481 78 T N 5.229 119.783 114.554 0.000 0.000 2.831 78 T HA 0.348 4.697 4.350 -0.001 0.000 0.291 78 T C 1.226 175.936 174.700 0.018 0.000 0.981 78 T CA 1.101 63.204 62.100 0.006 0.000 1.174 78 T CB 0.254 69.121 68.868 -0.002 0.000 0.929 78 T HN 1.350 nan 8.240 nan 0.000 0.532 79 G N 3.112 111.922 108.800 0.017 0.000 2.218 79 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 79 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 79 G C 0.056 174.968 174.900 0.020 0.000 0.994 79 G CA -0.511 44.603 45.100 0.024 0.000 0.637 79 G HN 0.551 nan 8.290 nan 0.000 0.505 80 M N 0.606 120.213 119.600 0.011 0.000 2.436 80 M HA 0.496 4.975 4.480 -0.001 0.000 0.331 80 M C 0.676 176.985 176.300 0.015 0.000 1.135 80 M CA -0.855 54.451 55.300 0.010 0.000 0.987 80 M CB 1.380 33.977 32.600 -0.005 0.000 1.687 80 M HN -0.022 nan 8.290 nan 0.000 0.445 81 N N 1.642 120.355 118.700 0.023 0.000 2.395 81 N HA -0.004 4.735 4.740 -0.001 0.000 0.175 81 N C 0.377 175.912 175.510 0.040 0.000 1.029 81 N CA 0.735 53.801 53.050 0.025 0.000 0.897 81 N CB 0.326 38.826 38.487 0.021 0.000 0.991 81 N HN 0.655 nan 8.380 nan 0.000 0.441 82 N N 0.066 118.805 118.700 0.066 0.000 2.377 82 N HA 0.087 4.826 4.740 -0.001 0.000 0.259 82 N C -0.773 174.843 175.510 0.177 0.000 1.332 82 N CA -0.261 52.859 53.050 0.117 0.000 0.877 82 N CB -0.062 38.514 38.487 0.148 0.000 1.299 82 N HN -0.011 nan 8.380 nan 0.000 0.501 83 L N 0.517 121.792 121.223 0.087 0.000 2.381 83 L HA 0.704 5.044 4.340 -0.001 0.000 0.274 83 L C -1.077 175.758 176.870 -0.058 0.000 0.988 83 L CA -0.135 54.725 54.840 0.034 0.000 0.824 83 L CB 2.108 44.145 42.059 -0.036 0.000 1.263 83 L HN 0.058 nan 8.230 nan 0.000 0.410 84 S N 2.937 118.568 115.700 -0.116 0.000 2.566 84 S HA 0.791 5.260 4.470 -0.001 0.000 0.298 84 S C -1.051 173.278 174.600 -0.452 0.000 1.083 84 S CA -0.587 57.487 58.200 -0.210 0.000 0.978 84 S CB 1.603 64.785 63.200 -0.031 0.000 1.073 84 S HN 0.746 nan 8.310 nan 0.000 0.491 85 C N 2.302 121.203 119.300 -0.664 0.000 2.667 85 C HA 0.817 5.276 4.460 -0.001 0.000 0.323 85 C C -0.214 174.429 174.990 -0.579 0.000 1.214 85 C CA -0.750 57.752 59.018 -0.860 0.000 1.721 85 C CB 1.133 27.841 27.740 -1.720 0.000 2.275 85 C HN 0.948 nan 8.230 nan 0.000 0.491 86 M N 1.694 121.040 119.600 -0.424 0.000 2.322 86 M HA 0.449 4.928 4.480 -0.001 0.000 0.286 86 M C -1.776 174.380 176.300 -0.239 0.000 1.111 86 M CA 0.041 55.201 55.300 -0.234 0.000 0.941 86 M CB 1.748 34.245 32.600 -0.171 0.000 1.671 86 M HN 0.800 nan 8.290 nan 0.000 0.470 87 E N 5.504 125.558 120.200 -0.244 0.000 2.402 87 E HA 0.417 4.766 4.350 -0.001 0.000 0.244 87 E C -1.163 175.200 176.600 -0.395 0.000 0.945 87 E CA -0.366 55.677 56.400 -0.595 0.000 0.774 87 E CB 1.744 31.079 29.700 -0.608 0.000 1.296 87 E HN 0.664 nan 8.360 nan 0.000 0.414 88 I N 2.207 122.658 120.570 -0.199 0.000 2.471 88 I HA 0.053 4.222 4.170 -0.001 0.000 0.286 88 I C 0.202 176.418 176.117 0.165 0.000 1.079 88 I CA -0.135 61.182 61.300 0.029 0.000 1.398 88 I CB 0.496 38.550 38.000 0.089 0.000 1.403 88 I HN 0.396 nan 8.210 nan 0.000 0.530 89 D N 9.426 129.894 120.400 0.113 0.000 2.396 89 D HA 0.242 4.881 4.640 -0.001 0.000 0.225 89 D C -1.784 174.572 176.300 0.093 0.000 1.121 89 D CA -2.341 51.734 54.000 0.126 0.000 0.853 89 D CB 1.736 42.590 40.800 0.090 0.000 1.043 89 D HN 0.153 nan 8.370 nan 0.000 0.500 90 P HA -0.160 nan 4.420 nan 0.000 0.215 90 P C 1.356 178.690 177.300 0.057 0.000 1.153 90 P CA 1.332 64.476 63.100 0.073 0.000 0.853 90 P CB 0.135 31.874 31.700 0.064 0.000 0.788 91 S N -0.683 115.047 115.700 0.049 0.000 2.402 91 S HA -0.089 4.380 4.470 -0.001 0.000 0.229 91 S C 2.077 176.700 174.600 0.038 0.000 1.021 91 S CA 1.108 59.332 58.200 0.039 0.000 0.974 91 S CB -1.388 61.832 63.200 0.033 0.000 0.800 91 S HN 0.112 nan 8.310 nan 0.000 0.484 92 A N 2.405 125.250 122.820 0.043 0.000 1.855 92 A HA 0.349 4.668 4.320 -0.001 0.000 0.215 92 A C 2.593 180.200 177.584 0.038 0.000 1.191 92 A CA 1.680 53.740 52.037 0.038 0.000 0.613 92 A CB -1.595 17.429 19.000 0.040 0.000 0.829 92 A HN 0.832 nan 8.150 nan 0.000 0.442 93 A N -0.044 122.803 122.820 0.045 0.000 1.873 93 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 93 A C 2.209 179.818 177.584 0.041 0.000 1.193 93 A CA 1.714 53.778 52.037 0.046 0.000 0.629 93 A CB -0.752 18.282 19.000 0.057 0.000 0.826 93 A HN 0.484 nan 8.150 nan 0.000 0.447 94 L N -0.725 120.524 121.223 0.042 0.000 2.017 94 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 94 L C 2.662 179.550 176.870 0.031 0.000 1.073 94 L CA 2.018 56.881 54.840 0.037 0.000 0.745 94 L CB -0.577 41.504 42.059 0.037 0.000 0.894 94 L HN 0.543 nan 8.230 nan 0.000 0.432 95 K N 0.177 120.595 120.400 0.029 0.000 2.160 95 K HA -0.240 4.079 4.320 -0.001 0.000 0.206 95 K C 1.522 178.135 176.600 0.022 0.000 1.047 95 K CA 1.986 58.287 56.287 0.024 0.000 0.930 95 K CB 0.015 32.529 32.500 0.023 0.000 0.720 95 K HN 0.251 nan 8.250 nan 0.000 0.450 96 D N 0.230 120.644 120.400 0.025 0.000 2.137 96 D HA -0.090 4.549 4.640 -0.001 0.000 0.202 96 D C 1.864 178.177 176.300 0.021 0.000 0.970 96 D CA 1.024 55.037 54.000 0.022 0.000 0.837 96 D CB -0.056 40.758 40.800 0.024 0.000 0.981 96 D HN 0.237 nan 8.370 nan 0.000 0.475 97 M N 0.624 120.239 119.600 0.025 0.000 2.108 97 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 97 M C 1.869 178.182 176.300 0.021 0.000 1.066 97 M CA 1.049 56.363 55.300 0.024 0.000 1.107 97 M CB -0.070 32.548 32.600 0.030 0.000 1.356 97 M HN -0.044 nan 8.290 nan 0.000 0.406 98 N N 0.506 119.219 118.700 0.021 0.000 2.272 98 N HA -0.122 4.617 4.740 -0.001 0.000 0.185 98 N C -0.228 175.291 175.510 0.015 0.000 1.014 98 N CA 0.962 54.023 53.050 0.018 0.000 0.870 98 N CB -0.140 38.358 38.487 0.018 0.000 0.975 98 N HN 0.314 nan 8.380 nan 0.000 0.433 127 A N 2.980 125.811 122.820 0.018 0.000 1.892 127 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 127 A C 1.540 179.137 177.584 0.023 0.000 1.188 127 A CA 2.304 54.354 52.037 0.022 0.000 0.631 127 A CB -0.256 18.758 19.000 0.022 0.000 0.822 127 A HN 0.863 nan 8.150 nan 0.000 0.447 128 D N -0.464 119.948 120.400 0.020 0.000 2.117 128 D HA -0.071 4.569 4.640 -0.001 0.000 0.198 128 D C 1.950 178.262 176.300 0.019 0.000 0.982 128 D CA 0.935 54.947 54.000 0.020 0.000 0.828 128 D CB -0.253 40.558 40.800 0.017 0.000 0.967 128 D HN 0.400 nan 8.370 nan 0.000 0.464 129 L N 0.295 121.528 121.223 0.017 0.000 2.042 129 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 129 L C 2.470 179.351 176.870 0.018 0.000 1.076 129 L CA 1.477 56.327 54.840 0.016 0.000 0.749 129 L CB -0.402 41.666 42.059 0.014 0.000 0.893 129 L HN 0.068 nan 8.230 nan 0.000 0.432 130 T N -1.070 113.496 114.554 0.021 0.000 2.833 130 T HA -0.125 4.224 4.350 -0.001 0.000 0.269 130 T C 1.575 176.292 174.700 0.028 0.000 1.054 130 T CA 1.175 63.290 62.100 0.024 0.000 1.135 130 T CB -0.479 68.404 68.868 0.026 0.000 0.869 130 T HN 0.567 nan 8.240 nan 0.000 0.466 131 G N 0.178 108.995 108.800 0.028 0.000 2.776 131 G HA2 -0.034 3.925 3.960 -0.001 0.000 0.209 131 G HA3 -0.034 3.925 3.960 -0.001 0.000 0.209 131 G C 1.446 176.361 174.900 0.026 0.000 1.145 131 G CA 0.804 45.923 45.100 0.032 0.000 0.791 131 G HN 0.525 nan 8.290 nan 0.000 0.530 132 S N -0.620 115.093 115.700 0.021 0.000 2.540 132 S HA 0.296 4.765 4.470 -0.001 0.000 0.222 132 S C 0.865 175.474 174.600 0.014 0.000 1.008 132 S CA -0.637 57.572 58.200 0.015 0.000 0.939 132 S CB 0.006 63.214 63.200 0.013 0.000 0.865 132 S HN 0.172 nan 8.310 nan 0.000 0.499 133 I N 3.581 124.163 120.570 0.019 0.000 2.618 133 I HA 0.204 4.373 4.170 -0.001 0.000 0.284 133 I C -2.259 173.871 176.117 0.021 0.000 1.146 133 I CA -2.049 59.263 61.300 0.020 0.000 1.425 133 I CB 0.491 38.504 38.000 0.022 0.000 1.383 133 I HN 0.115 nan 8.210 nan 0.000 0.562 134 P HA 0.013 nan 4.420 nan 0.000 0.262 134 P C 0.808 178.132 177.300 0.040 0.000 1.182 134 P CA 0.755 63.871 63.100 0.027 0.000 0.761 134 P CB 0.574 32.295 31.700 0.036 0.000 0.795 135 G N 2.955 111.783 108.800 0.048 0.000 2.254 135 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.225 135 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.225 135 G C 0.896 175.837 174.900 0.069 0.000 1.003 135 G CA 0.214 45.354 45.100 0.066 0.000 0.622 135 G HN 0.537 nan 8.290 nan 0.000 0.507 136 I N 2.074 122.677 120.570 0.054 0.000 2.335 136 I HA -0.020 4.150 4.170 -0.001 0.000 0.251 136 I C 2.154 178.319 176.117 0.080 0.000 1.129 136 I CA 2.549 63.887 61.300 0.063 0.000 1.402 136 I CB -0.193 37.837 38.000 0.049 0.000 1.069 136 I HN 0.378 nan 8.210 nan 0.000 0.424 137 D N 0.236 120.674 120.400 0.063 0.000 2.084 137 D HA -0.212 4.427 4.640 -0.001 0.000 0.194 137 D C 1.936 178.298 176.300 0.104 0.000 0.990 137 D CA 1.564 55.602 54.000 0.064 0.000 0.826 137 D CB -0.131 40.673 40.800 0.007 0.000 0.971 137 D HN 0.410 nan 8.370 nan 0.000 0.453 138 E N 1.283 121.565 120.200 0.136 0.000 2.077 138 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 138 E C 2.089 178.900 176.600 0.352 0.000 0.989 138 E CA 1.073 57.636 56.400 0.271 0.000 0.800 138 E CB -0.412 29.478 29.700 0.317 0.000 0.746 138 E HN 0.242 nan 8.360 nan 0.000 0.452 139 A N 0.627 123.582 122.820 0.225 0.000 1.892 139 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 139 A C 2.221 179.964 177.584 0.266 0.000 1.188 139 A CA 1.495 53.661 52.037 0.214 0.000 0.631 139 A CB -0.793 18.283 19.000 0.126 0.000 0.822 139 A HN 0.226 nan 8.150 nan 0.000 0.447 140 L N -0.587 120.761 121.223 0.208 0.000 2.156 140 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 140 L C 2.791 179.800 176.870 0.232 0.000 1.095 140 L CA 1.206 56.159 54.840 0.187 0.000 0.770 140 L CB -0.342 41.799 42.059 0.136 0.000 0.914 140 L HN 0.324 nan 8.230 nan 0.000 0.439 141 S N -0.239 115.623 115.700 0.270 0.000 2.368 141 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 141 S C 1.802 176.716 174.600 0.523 0.000 1.029 141 S CA 1.157 59.537 58.200 0.301 0.000 0.988 141 S CB -0.358 62.881 63.200 0.064 0.000 0.838 141 S HN 0.306 nan 8.310 nan 0.000 0.462 142 F N 2.119 122.384 119.950 0.526 0.000 2.171 142 F HA -0.015 4.512 4.527 -0.001 0.000 0.300 142 F C 2.164 178.092 175.800 0.213 0.000 1.090 142 F CA 1.247 59.480 58.000 0.389 0.000 1.293 142 F CB -0.345 38.788 39.000 0.221 0.000 1.013 142 F HN 0.120 nan 8.300 nan 0.000 0.486 143 M N -0.508 119.263 119.600 0.284 0.000 2.213 143 M HA -0.189 4.291 4.480 -0.001 0.000 0.263 143 M C 2.081 178.417 176.300 0.060 0.000 1.062 143 M CA 1.740 57.121 55.300 0.136 0.000 1.105 143 M CB -0.418 32.271 32.600 0.147 0.000 1.385 143 M HN 0.077 nan 8.290 nan 0.000 0.417 144 E N 0.423 120.697 120.200 0.123 0.000 2.072 144 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 144 E C 1.751 178.441 176.600 0.150 0.000 0.985 144 E CA 1.289 57.755 56.400 0.110 0.000 0.801 144 E CB -0.184 29.622 29.700 0.177 0.000 0.750 144 E HN 0.247 nan 8.360 nan 0.000 0.452 145 V N 0.666 120.688 119.914 0.180 0.000 2.287 145 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 145 V C 2.489 178.561 176.094 -0.038 0.000 1.053 145 V CA 2.173 64.548 62.300 0.125 0.000 1.027 145 V CB -0.512 31.248 31.823 -0.104 0.000 0.646 145 V HN 0.380 nan 8.190 nan 0.000 0.447 146 M N 0.024 119.481 119.600 -0.238 0.000 2.117 146 M HA -0.219 4.261 4.480 -0.001 0.000 0.262 146 M C 2.343 178.614 176.300 -0.048 0.000 1.065 146 M CA 2.218 57.404 55.300 -0.190 0.000 1.114 146 M CB -0.517 31.965 32.600 -0.197 0.000 1.361 146 M HN 0.455 nan 8.290 nan 0.000 0.408 147 K N -0.615 119.751 120.400 -0.057 0.000 2.148 147 K HA -0.186 4.133 4.320 -0.001 0.000 0.204 147 K C 1.556 178.104 176.600 -0.087 0.000 1.050 147 K CA 1.432 57.666 56.287 -0.088 0.000 0.942 147 K CB -0.325 32.093 32.500 -0.135 0.000 0.724 147 K HN 0.396 nan 8.250 nan 0.000 0.446 148 H N 0.540 119.697 119.070 0.145 0.000 2.462 148 H HA 0.006 4.561 4.556 -0.001 0.000 0.292 148 H C 2.091 177.534 175.328 0.192 0.000 1.049 148 H CA 1.012 57.178 56.048 0.197 0.000 1.334 148 H CB 0.133 30.086 29.762 0.318 0.000 1.404 148 H HN 0.192 nan 8.280 nan 0.000 0.544 149 I N 1.197 121.933 120.570 0.277 0.000 2.110 149 I HA -0.222 3.947 4.170 -0.001 0.000 0.236 149 I C 2.499 178.674 176.117 0.097 0.000 1.068 149 I CA 0.977 62.386 61.300 0.182 0.000 1.333 149 I CB -0.873 37.179 38.000 0.086 0.000 1.054 149 I HN 0.093 nan 8.210 nan 0.000 0.402 150 K N 0.494 120.924 120.400 0.051 0.000 2.052 150 K HA -0.226 4.093 4.320 -0.001 0.000 0.215 150 K C 1.445 178.065 176.600 0.032 0.000 1.053 150 K CA 1.434 57.737 56.287 0.027 0.000 0.934 150 K CB -0.202 32.303 32.500 0.007 0.000 0.717 150 K HN 0.151 nan 8.250 nan 0.000 0.450 151 R N 1.290 121.815 120.500 0.041 0.000 3.710 151 R HA 0.059 4.398 4.340 -0.001 0.000 0.201 151 R C -0.768 175.566 176.300 0.056 0.000 1.641 151 R CA 0.141 56.264 56.100 0.039 0.000 1.390 151 R CB -0.002 30.315 30.300 0.028 0.000 1.341 151 R HN 0.212 nan 8.270 nan 0.000 0.728 160 F N 3.200 123.019 119.950 -0.218 0.000 2.404 160 F HA 0.544 5.070 4.527 -0.002 0.000 0.345 160 F C 1.284 176.854 175.800 -0.383 0.000 1.110 160 F CA -0.903 56.899 58.000 -0.330 0.000 1.130 160 F CB 0.751 39.508 39.000 -0.404 0.000 1.129 160 F HN 0.307 nan 8.300 nan 0.000 0.500 161 D N 0.847 121.088 120.400 -0.265 0.000 2.149 161 D HA -0.034 4.605 4.640 -0.001 0.000 0.201 161 D C 0.356 176.418 176.300 -0.396 0.000 0.972 161 D CA 1.394 55.185 54.000 -0.348 0.000 0.835 161 D CB 0.223 40.768 40.800 -0.425 0.000 0.966 161 D HN 0.412 nan 8.370 nan 0.000 0.476 162 T N 0.341 114.635 114.554 -0.435 0.000 2.916 162 T HA 0.441 4.790 4.350 -0.001 0.000 0.298 162 T C -0.538 174.002 174.700 -0.267 0.000 1.031 162 T CA -0.610 61.298 62.100 -0.319 0.000 0.993 162 T CB 3.078 71.888 68.868 -0.097 0.000 1.045 162 T HN -0.337 nan 8.240 nan 0.000 0.454 163 V N 3.846 123.577 119.914 -0.305 0.000 2.448 163 V HA 0.567 4.686 4.120 -0.001 0.000 0.295 163 V C -0.531 175.368 176.094 -0.324 0.000 1.025 163 V CA -0.772 61.309 62.300 -0.365 0.000 0.859 163 V CB 1.478 33.085 31.823 -0.359 0.000 0.988 163 V HN 0.763 nan 8.190 nan 0.000 0.431 164 I N 4.894 125.236 120.570 -0.381 0.000 2.378 164 I HA 0.461 4.630 4.170 -0.001 0.000 0.291 164 I C -0.792 175.081 176.117 -0.406 0.000 0.992 164 I CA -0.048 61.086 61.300 -0.276 0.000 1.154 164 I CB 1.382 39.293 38.000 -0.149 0.000 1.315 164 I HN 0.405 nan 8.210 nan 0.000 0.448 165 F N 3.975 123.795 119.950 -0.217 0.000 2.385 165 F HA 0.253 4.779 4.527 -0.001 0.000 0.360 165 F C 0.411 176.164 175.800 -0.079 0.000 1.122 165 F CA -0.719 57.191 58.000 -0.150 0.000 1.090 165 F CB 0.780 39.672 39.000 -0.179 0.000 1.150 165 F HN 0.378 nan 8.300 nan 0.000 0.472 166 D N 3.461 123.911 120.400 0.083 0.000 2.393 166 D HA 0.119 4.758 4.640 -0.001 0.000 0.232 166 D C 0.104 176.466 176.300 0.105 0.000 1.192 166 D CA -0.190 53.850 54.000 0.066 0.000 0.882 166 D CB 0.515 41.338 40.800 0.039 0.000 1.038 166 D HN 0.545 nan 8.370 nan 0.000 0.499 167 T N 0.574 115.194 114.554 0.110 0.000 2.881 167 T HA 0.707 5.056 4.350 -0.001 0.000 0.278 167 T C 0.661 175.416 174.700 0.090 0.000 0.982 167 T CA -0.838 61.336 62.100 0.123 0.000 0.989 167 T CB 1.352 70.325 68.868 0.174 0.000 1.058 167 T HN 0.378 nan 8.240 nan 0.000 0.529 168 A N 1.888 124.756 122.820 0.080 0.000 2.366 168 A HA 0.552 4.871 4.320 -0.001 0.000 0.250 168 A C -2.212 175.442 177.584 0.116 0.000 1.099 168 A CA -1.364 50.718 52.037 0.074 0.000 0.794 168 A CB -1.087 17.950 19.000 0.062 0.000 1.056 168 A HN 0.728 nan 8.150 nan 0.000 0.499 169 P HA 0.082 nan 4.420 nan 0.000 0.269 169 P C 1.097 178.485 177.300 0.147 0.000 1.217 169 P CA 0.319 63.491 63.100 0.121 0.000 0.783 169 P CB 0.181 31.944 31.700 0.104 0.000 0.898 170 T N 1.345 115.972 114.554 0.121 0.000 2.616 170 T HA -0.295 4.054 4.350 -0.001 0.000 0.261 170 T C 1.886 176.628 174.700 0.071 0.000 1.105 170 T CA 2.447 64.607 62.100 0.100 0.000 1.159 170 T CB -1.414 67.485 68.868 0.053 0.000 0.856 170 T HN 0.699 nan 8.240 nan 0.000 0.449 171 G N 0.314 109.130 108.800 0.027 0.000 2.421 171 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 171 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 171 G C 1.221 176.049 174.900 -0.119 0.000 1.171 171 G CA 1.157 46.206 45.100 -0.085 0.000 0.775 171 G HN 0.641 nan 8.290 nan 0.000 0.543 172 H N -0.577 118.535 119.070 0.069 0.000 2.502 172 H HA 0.123 4.678 4.556 -0.002 0.000 0.283 172 H C 2.753 178.157 175.328 0.127 0.000 1.015 172 H CA 1.314 57.411 56.048 0.082 0.000 1.298 172 H CB 0.162 29.961 29.762 0.061 0.000 1.411 172 H HN 0.251 nan 8.280 nan 0.000 0.556 173 T N 0.522 115.215 114.554 0.232 0.000 2.867 173 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 173 T C 2.034 176.873 174.700 0.231 0.000 1.057 173 T CA 0.669 62.922 62.100 0.255 0.000 1.136 173 T CB -0.138 68.888 68.868 0.265 0.000 0.874 173 T HN 0.230 nan 8.240 nan 0.000 0.466 174 L N 0.549 121.864 121.223 0.153 0.000 2.083 174 L HA -0.102 4.237 4.340 -0.001 0.000 0.209 174 L C 2.899 179.858 176.870 0.149 0.000 1.083 174 L CA 1.084 56.019 54.840 0.159 0.000 0.752 174 L CB -0.368 41.751 42.059 0.100 0.000 0.899 174 L HN 0.093 nan 8.230 nan 0.000 0.433 175 R N -0.631 119.939 120.500 0.117 0.000 2.092 175 R HA -0.167 4.172 4.340 -0.001 0.000 0.231 175 R C 2.175 178.529 176.300 0.091 0.000 1.119 175 R CA 1.375 57.521 56.100 0.077 0.000 0.970 175 R CB -1.002 29.355 30.300 0.096 0.000 0.864 175 R HN 0.282 nan 8.270 nan 0.000 0.440 176 F N 1.671 121.642 119.950 0.036 0.000 2.134 176 F HA -0.084 4.442 4.527 -0.001 0.000 0.299 176 F C 2.022 177.827 175.800 0.009 0.000 1.097 176 F CA 1.227 59.252 58.000 0.042 0.000 1.264 176 F CB -0.294 38.764 39.000 0.098 0.000 1.001 176 F HN -0.133 nan 8.300 nan 0.000 0.479 177 L N -0.078 121.074 121.223 -0.119 0.000 2.275 177 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 177 L C 2.193 178.905 176.870 -0.262 0.000 1.119 177 L CA 0.664 55.358 54.840 -0.243 0.000 0.790 177 L CB -0.612 41.379 42.059 -0.113 0.000 0.919 177 L HN 0.204 nan 8.230 nan 0.000 0.443 178 Q N -0.575 119.047 119.800 -0.297 0.000 2.432 178 Q HA -0.049 4.291 4.340 -0.001 0.000 0.205 178 Q C 2.139 177.931 176.000 -0.347 0.000 0.945 178 Q CA 0.477 56.036 55.803 -0.408 0.000 0.924 178 Q CB 0.137 28.639 28.738 -0.393 0.000 1.016 178 Q HN 0.341 nan 8.270 nan 0.000 0.503 179 L N 1.514 122.502 121.223 -0.390 0.000 2.013 179 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 179 L C -0.823 175.707 176.870 -0.567 0.000 1.073 179 L CA 2.139 56.656 54.840 -0.539 0.000 0.753 179 L CB -1.753 39.821 42.059 -0.808 0.000 0.890 179 L HN 0.079 nan 8.230 nan 0.000 0.432 180 P HA -0.161 nan 4.420 nan 0.000 0.215 180 P C 1.203 178.383 177.300 -0.200 0.000 1.157 180 P CA 1.837 64.802 63.100 -0.225 0.000 0.874 180 P CB -0.156 31.469 31.700 -0.125 0.000 0.790 181 N N -1.479 117.096 118.700 -0.208 0.000 2.084 181 N HA -0.123 4.617 4.740 -0.001 0.000 0.190 181 N C 1.698 177.104 175.510 -0.174 0.000 1.030 181 N CA 1.730 54.674 53.050 -0.176 0.000 0.849 181 N CB -0.896 37.468 38.487 -0.205 0.000 1.012 181 N HN 0.091 nan 8.380 nan 0.000 0.423 182 T N 1.362 115.788 114.554 -0.213 0.000 2.635 182 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 182 T C 1.950 176.551 174.700 -0.166 0.000 1.040 182 T CA 0.982 62.971 62.100 -0.184 0.000 1.156 182 T CB -0.478 68.269 68.868 -0.203 0.000 0.863 182 T HN 0.130 nan 8.240 nan 0.000 0.430 183 L N 0.738 121.833 121.223 -0.214 0.000 2.042 183 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 183 L C 2.895 179.702 176.870 -0.104 0.000 1.076 183 L CA 1.182 55.922 54.840 -0.167 0.000 0.749 183 L CB -0.652 41.277 42.059 -0.217 0.000 0.893 183 L HN 0.294 nan 8.230 nan 0.000 0.432 184 S N 0.151 115.789 115.700 -0.103 0.000 2.359 184 S HA -0.257 4.212 4.470 -0.001 0.000 0.223 184 S C 1.984 176.547 174.600 -0.061 0.000 1.039 184 S CA 1.817 59.975 58.200 -0.070 0.000 1.042 184 S CB -0.065 63.092 63.200 -0.072 0.000 0.915 184 S HN 0.378 nan 8.310 nan 0.000 0.439 185 K N 0.494 120.851 120.400 -0.071 0.000 2.097 185 K HA 0.039 4.358 4.320 -0.001 0.000 0.205 185 K C 2.214 178.783 176.600 -0.051 0.000 1.050 185 K CA 1.196 57.448 56.287 -0.058 0.000 0.938 185 K CB -0.358 32.105 32.500 -0.063 0.000 0.718 185 K HN 0.371 nan 8.250 nan 0.000 0.442 186 L N 0.590 121.778 121.223 -0.059 0.000 1.994 186 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 186 L C 2.198 179.046 176.870 -0.037 0.000 1.071 186 L CA 0.806 55.617 54.840 -0.048 0.000 0.745 186 L CB -0.508 41.518 42.059 -0.056 0.000 0.892 186 L HN 0.078 nan 8.230 nan 0.000 0.431 187 L N -0.056 121.145 121.223 -0.037 0.000 2.042 187 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 187 L C 1.549 178.406 176.870 -0.022 0.000 1.076 187 L CA 1.242 56.067 54.840 -0.026 0.000 0.749 187 L CB -0.971 41.074 42.059 -0.023 0.000 0.893 187 L HN 0.239 nan 8.230 nan 0.000 0.432 214 G N 1.550 110.352 108.800 0.004 0.000 2.462 214 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.220 214 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.220 214 G C 1.203 176.106 174.900 0.006 0.000 1.121 214 G CA 1.488 46.590 45.100 0.004 0.000 0.758 214 G HN 0.586 nan 8.290 nan 0.000 0.559 215 K N -0.513 119.891 120.400 0.007 0.000 2.305 215 K HA 0.162 4.481 4.320 -0.001 0.000 0.199 215 K C 2.190 178.796 176.600 0.011 0.000 1.047 215 K CA 0.276 56.569 56.287 0.009 0.000 0.976 215 K CB -0.092 32.413 32.500 0.010 0.000 0.765 215 K HN 0.258 nan 8.250 nan 0.000 0.474 216 L N 1.249 122.477 121.223 0.008 0.000 2.095 216 L HA 0.006 4.345 4.340 -0.001 0.000 0.204 216 L C 1.332 178.206 176.870 0.007 0.000 1.080 216 L CA 1.679 56.524 54.840 0.008 0.000 0.759 216 L CB -0.533 41.528 42.059 0.004 0.000 0.914 216 L HN 0.198 nan 8.230 nan 0.000 0.439 217 N N -0.566 118.137 118.700 0.005 0.000 2.205 217 N HA -0.265 4.474 4.740 -0.001 0.000 0.186 217 N C 1.668 177.181 175.510 0.006 0.000 1.015 217 N CA 1.253 54.306 53.050 0.004 0.000 0.862 217 N CB 0.001 38.490 38.487 0.003 0.000 0.986 217 N HN 0.524 nan 8.380 nan 0.000 0.429 218 E N 1.006 121.211 120.200 0.008 0.000 2.072 218 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 218 E C 2.036 178.644 176.600 0.013 0.000 0.985 218 E CA 0.541 56.947 56.400 0.009 0.000 0.801 218 E CB 0.006 29.712 29.700 0.010 0.000 0.750 218 E HN 0.186 nan 8.360 nan 0.000 0.452 219 L N 1.048 122.282 121.223 0.018 0.000 2.046 219 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 219 L C 2.247 179.134 176.870 0.028 0.000 1.077 219 L CA 1.731 56.589 54.840 0.031 0.000 0.747 219 L CB -0.403 41.677 42.059 0.034 0.000 0.896 219 L HN 0.011 nan 8.230 nan 0.000 0.432 220 K N 0.222 120.631 120.400 0.014 0.000 2.026 220 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 220 K C 2.009 178.611 176.600 0.003 0.000 1.048 220 K CA 1.851 58.142 56.287 0.006 0.000 0.929 220 K CB -0.820 31.680 32.500 -0.001 0.000 0.713 220 K HN 0.394 nan 8.250 nan 0.000 0.439 221 A N 0.673 123.495 122.820 0.003 0.000 1.877 221 A HA -0.199 4.120 4.320 -0.001 0.000 0.216 221 A C 1.968 179.550 177.584 -0.003 0.000 1.186 221 A CA 2.088 54.125 52.037 0.000 0.000 0.620 221 A CB -0.917 18.084 19.000 0.002 0.000 0.822 221 A HN 0.614 nan 8.150 nan 0.000 0.443 222 N N -0.221 118.479 118.700 -0.000 0.000 2.166 222 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 222 N C 1.709 177.201 175.510 -0.030 0.000 1.019 222 N CA 1.524 54.565 53.050 -0.015 0.000 0.856 222 N CB -0.301 38.178 38.487 -0.014 0.000 0.993 222 N HN 0.481 nan 8.380 nan 0.000 0.426 223 V N 0.187 120.111 119.914 0.016 0.000 2.453 223 V HA -0.089 4.031 4.120 -0.001 0.000 0.247 223 V C 1.869 177.948 176.094 -0.025 0.000 1.048 223 V CA 1.511 63.840 62.300 0.048 0.000 1.049 223 V CB -0.260 31.631 31.823 0.113 0.000 0.672 223 V HN 0.097 nan 8.190 nan 0.000 0.457 224 E N 1.062 121.247 120.200 -0.026 0.000 2.077 224 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 224 E C 2.361 178.936 176.600 -0.042 0.000 0.989 224 E CA 2.101 58.482 56.400 -0.033 0.000 0.800 224 E CB -0.970 28.719 29.700 -0.018 0.000 0.746 224 E HN 0.736 nan 8.360 nan 0.000 0.452 225 T N 1.409 115.939 114.554 -0.040 0.000 2.746 225 T HA -0.086 4.263 4.350 -0.001 0.000 0.267 225 T C 2.130 176.778 174.700 -0.086 0.000 1.039 225 T CA 0.990 63.071 62.100 -0.033 0.000 1.142 225 T CB -0.195 68.667 68.868 -0.011 0.000 0.866 225 T HN 0.097 nan 8.240 nan 0.000 0.444 226 I N 0.551 121.000 120.570 -0.201 0.000 2.252 226 I HA -0.125 4.044 4.170 -0.001 0.000 0.245 226 I C 2.793 178.628 176.117 -0.469 0.000 1.102 226 I CA 1.129 62.137 61.300 -0.486 0.000 1.385 226 I CB -0.340 37.227 38.000 -0.722 0.000 1.064 226 I HN 0.087 nan 8.210 nan 0.000 0.414 227 R N 0.809 121.158 120.500 -0.252 0.000 2.091 227 R HA -0.249 4.090 4.340 -0.001 0.000 0.238 227 R C 2.288 178.573 176.300 -0.024 0.000 1.136 227 R CA 1.888 57.911 56.100 -0.127 0.000 0.959 227 R CB -0.147 30.106 30.300 -0.078 0.000 0.856 227 R HN 0.444 nan 8.270 nan 0.000 0.437 228 Q N -0.289 119.503 119.800 -0.014 0.000 2.079 228 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 228 Q C 2.264 178.327 176.000 0.106 0.000 0.974 228 Q CA 1.704 57.532 55.803 0.043 0.000 0.840 228 Q CB 0.045 28.803 28.738 0.033 0.000 0.898 228 Q HN 0.490 nan 8.270 nan 0.000 0.430 229 Q N -0.469 119.402 119.800 0.119 0.000 2.079 229 Q HA -0.121 4.218 4.340 -0.001 0.000 0.200 229 Q C 1.768 178.030 176.000 0.436 0.000 0.974 229 Q CA 0.865 56.837 55.803 0.281 0.000 0.840 229 Q CB -0.052 28.931 28.738 0.408 0.000 0.898 229 Q HN 0.319 nan 8.270 nan 0.000 0.430 230 F N 0.446 120.460 119.950 0.107 0.000 2.333 230 F HA -0.108 4.418 4.527 -0.001 0.000 0.300 230 F C 2.285 178.165 175.800 0.133 0.000 1.083 230 F CA 1.039 59.110 58.000 0.118 0.000 1.395 230 F CB -0.569 38.433 39.000 0.004 0.000 1.056 230 F HN 0.005 nan 8.300 nan 0.000 0.529 231 T N -1.238 113.487 114.554 0.284 0.000 3.145 231 T HA 0.002 4.352 4.350 -0.001 0.000 0.255 231 T C -0.095 174.699 174.700 0.157 0.000 1.039 231 T CA -0.201 62.011 62.100 0.186 0.000 0.928 231 T CB -0.585 68.360 68.868 0.128 0.000 1.029 231 T HN -0.060 nan 8.240 nan 0.000 0.554 232 D N 1.690 122.202 120.400 0.187 0.000 2.392 232 D HA 0.303 4.942 4.640 -0.001 0.000 0.228 232 D C -1.821 174.557 176.300 0.130 0.000 1.074 232 D CA -2.387 51.696 54.000 0.138 0.000 0.838 232 D CB 2.179 43.058 40.800 0.131 0.000 1.067 232 D HN 0.058 nan 8.370 nan 0.000 0.511 233 P HA -0.052 nan 4.420 nan 0.000 0.222 233 P C 0.538 177.868 177.300 0.051 0.000 1.147 233 P CA 0.692 63.863 63.100 0.118 0.000 0.790 233 P CB 0.490 32.248 31.700 0.097 0.000 0.780 234 D N -1.115 119.257 120.400 -0.047 0.000 2.277 234 D HA 0.035 4.674 4.640 -0.001 0.000 0.208 234 D C 1.864 177.868 176.300 -0.494 0.000 0.962 234 D CA 0.790 54.643 54.000 -0.245 0.000 0.865 234 D CB 0.023 40.757 40.800 -0.110 0.000 0.939 234 D HN 0.256 nan 8.370 nan 0.000 0.510 235 L N -0.452 120.670 121.223 -0.169 0.000 2.425 235 L HA 0.117 4.456 4.340 -0.001 0.000 0.215 235 L C 0.384 177.378 176.870 0.206 0.000 1.065 235 L CA 0.733 55.562 54.840 -0.019 0.000 0.842 235 L CB 0.405 42.569 42.059 0.175 0.000 1.033 235 L HN -0.194 nan 8.230 nan 0.000 0.474 236 T N -0.752 113.991 114.554 0.315 0.000 2.886 236 T HA 0.484 4.833 4.350 -0.001 0.000 0.292 236 T C -0.582 174.386 174.700 0.446 0.000 1.012 236 T CA -0.286 62.103 62.100 0.482 0.000 0.982 236 T CB 2.869 72.042 68.868 0.508 0.000 1.018 236 T HN -0.089 nan 8.240 nan 0.000 0.451 237 T N 1.705 116.534 114.554 0.459 0.000 2.868 237 T HA 0.696 5.046 4.350 -0.001 0.000 0.306 237 T C -2.044 172.892 174.700 0.393 0.000 1.224 237 T CA -0.611 61.711 62.100 0.369 0.000 1.012 237 T CB 1.157 70.189 68.868 0.272 0.000 1.221 237 T HN 0.471 nan 8.240 nan 0.000 0.499 238 F N 3.433 123.501 119.950 0.195 0.000 2.449 238 F HA 0.708 5.235 4.527 -0.001 0.000 0.342 238 F C -0.830 175.052 175.800 0.136 0.000 1.127 238 F CA -0.608 57.505 58.000 0.187 0.000 0.975 238 F CB 1.312 40.367 39.000 0.092 0.000 1.146 238 F HN 0.317 nan 8.300 nan 0.000 0.444 239 V N 5.900 125.833 119.914 0.032 0.000 2.350 239 V HA 0.194 4.314 4.120 -0.001 0.000 0.276 239 V C -0.223 175.943 176.094 0.120 0.000 1.028 239 V CA -0.761 61.599 62.300 0.099 0.000 0.860 239 V CB 0.763 32.594 31.823 0.015 0.000 0.990 239 V HN 0.868 nan 8.190 nan 0.000 0.453 240 C N 5.480 124.940 119.300 0.267 0.000 2.536 240 C HA 0.627 5.087 4.460 -0.001 0.000 0.396 240 C C 0.431 175.481 174.990 0.099 0.000 1.279 240 C CA -0.593 58.567 59.018 0.237 0.000 2.148 240 C CB 0.534 28.355 27.740 0.134 0.000 2.584 240 C HN 0.657 nan 8.230 nan 0.000 0.579 241 V N 2.567 122.533 119.914 0.088 0.000 2.680 241 V HA 0.758 4.877 4.120 -0.001 0.000 0.309 241 V C 0.115 176.234 176.094 0.041 0.000 1.052 241 V CA -0.369 61.965 62.300 0.057 0.000 0.908 241 V CB 1.298 33.156 31.823 0.058 0.000 1.001 241 V HN 1.192 nan 8.190 nan 0.000 0.431 242 C N 3.885 123.201 119.300 0.027 0.000 3.318 242 C HA 0.870 5.329 4.460 -0.001 0.000 0.322 242 C C -0.670 174.330 174.990 0.017 0.000 1.398 242 C CA -0.982 58.043 59.018 0.012 0.000 1.339 242 C CB 1.105 28.835 27.740 -0.016 0.000 1.668 242 C HN 1.045 nan 8.230 nan 0.000 0.462 243 I N -0.618 119.955 120.570 0.005 0.000 2.750 243 I HA 0.647 4.816 4.170 -0.001 0.000 0.308 243 I C 0.150 176.264 176.117 -0.004 0.000 1.016 243 I CA -0.204 61.101 61.300 0.007 0.000 1.098 243 I CB 2.004 40.006 38.000 0.004 0.000 1.279 243 I HN 0.698 nan 8.210 nan 0.000 0.454 244 S N 3.036 118.748 115.700 0.021 0.000 4.087 244 S HA 0.281 4.750 4.470 -0.001 0.000 0.213 244 S C -0.357 174.251 174.600 0.014 0.000 1.415 244 S CA -0.243 57.985 58.200 0.047 0.000 0.893 244 S CB -1.032 62.224 63.200 0.094 0.000 1.529 244 S HN 0.704 nan 8.310 nan 0.000 0.457 245 E N 0.681 120.772 120.200 -0.181 0.000 2.408 245 E HA 0.229 4.578 4.350 -0.001 0.000 0.275 245 E C -0.114 176.125 176.600 -0.601 0.000 0.935 245 E CA -0.771 55.411 56.400 -0.363 0.000 0.775 245 E CB 0.947 30.587 29.700 -0.100 0.000 1.277 245 E HN 0.388 nan 8.360 nan 0.000 0.455 246 F N 1.290 120.703 119.950 -0.895 0.000 2.065 246 F HA -0.271 4.255 4.527 -0.002 0.000 0.298 246 F C 1.707 177.414 175.800 -0.155 0.000 1.112 246 F CA 1.623 59.304 58.000 -0.533 0.000 1.212 246 F CB 0.118 38.940 39.000 -0.297 0.000 0.975 246 F HN 0.417 nan 8.300 nan 0.000 0.476 247 L N -0.343 120.988 121.223 0.180 0.000 2.046 247 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 247 L C 2.773 179.675 176.870 0.054 0.000 1.077 247 L CA 2.009 56.941 54.840 0.154 0.000 0.747 247 L CB -1.240 40.876 42.059 0.094 0.000 0.896 247 L HN 0.267 nan 8.230 nan 0.000 0.432 248 S N -0.951 114.744 115.700 -0.008 0.000 2.357 248 S HA -0.138 4.331 4.470 -0.001 0.000 0.221 248 S C 1.991 176.564 174.600 -0.045 0.000 1.031 248 S CA 1.129 59.317 58.200 -0.021 0.000 0.982 248 S CB -0.344 62.839 63.200 -0.028 0.000 0.853 248 S HN 0.298 nan 8.310 nan 0.000 0.458 249 L N 0.760 121.921 121.223 -0.102 0.000 2.012 249 L HA -0.013 4.326 4.340 -0.001 0.000 0.210 249 L C 1.903 178.662 176.870 -0.185 0.000 1.073 249 L CA 1.998 56.753 54.840 -0.141 0.000 0.748 249 L CB -1.161 40.772 42.059 -0.210 0.000 0.891 249 L HN 0.445 nan 8.230 nan 0.000 0.431 250 Y N -0.062 120.064 120.300 -0.291 0.000 2.242 250 Y HA -0.198 4.351 4.550 -0.002 0.000 0.291 250 Y C 2.723 178.549 175.900 -0.123 0.000 1.137 250 Y CA 1.655 59.606 58.100 -0.248 0.000 1.181 250 Y CB -0.187 38.062 38.460 -0.351 0.000 0.989 250 Y HN 0.372 nan 8.280 nan 0.000 0.527 251 E N -0.273 119.959 120.200 0.054 0.000 2.077 251 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 251 E C 1.882 178.468 176.600 -0.023 0.000 0.989 251 E CA 1.904 58.317 56.400 0.021 0.000 0.800 251 E CB -0.050 29.666 29.700 0.026 0.000 0.746 251 E HN 0.336 nan 8.360 nan 0.000 0.452 252 T N 0.530 115.060 114.554 -0.040 0.000 2.746 252 T HA -0.191 4.158 4.350 -0.001 0.000 0.267 252 T C 1.661 176.312 174.700 -0.081 0.000 1.039 252 T CA 1.500 63.560 62.100 -0.066 0.000 1.142 252 T CB -0.284 68.534 68.868 -0.082 0.000 0.866 252 T HN 0.221 nan 8.240 nan 0.000 0.444 253 E N 1.549 121.707 120.200 -0.069 0.000 2.051 253 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 253 E C 2.290 178.846 176.600 -0.073 0.000 0.991 253 E CA 1.394 57.763 56.400 -0.051 0.000 0.799 253 E CB -0.174 29.428 29.700 -0.163 0.000 0.748 253 E HN 0.385 nan 8.360 nan 0.000 0.449 254 R N -0.313 120.144 120.500 -0.071 0.000 2.091 254 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 254 R C 2.477 178.707 176.300 -0.116 0.000 1.136 254 R CA 1.381 57.439 56.100 -0.070 0.000 0.959 254 R CB -0.641 29.639 30.300 -0.035 0.000 0.856 254 R HN 0.257 nan 8.270 nan 0.000 0.437 255 L N 1.186 122.332 121.223 -0.129 0.000 2.017 255 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 255 L C 2.005 178.708 176.870 -0.278 0.000 1.073 255 L CA 1.673 56.389 54.840 -0.206 0.000 0.745 255 L CB -0.313 41.644 42.059 -0.170 0.000 0.894 255 L HN 0.109 nan 8.230 nan 0.000 0.432 256 I N -0.731 119.720 120.570 -0.198 0.000 2.226 256 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 256 I C 2.541 178.576 176.117 -0.137 0.000 1.100 256 I CA 0.932 62.137 61.300 -0.158 0.000 1.374 256 I CB -0.428 37.536 38.000 -0.060 0.000 1.057 256 I HN 0.395 nan 8.210 nan 0.000 0.413 257 Q N 0.305 120.036 119.800 -0.115 0.000 2.096 257 Q HA -0.278 4.061 4.340 -0.001 0.000 0.204 257 Q C 2.069 177.955 176.000 -0.190 0.000 0.982 257 Q CA 1.748 57.487 55.803 -0.106 0.000 0.850 257 Q CB -0.294 28.396 28.738 -0.081 0.000 0.901 257 Q HN 0.491 nan 8.270 nan 0.000 0.422 258 E N 0.600 120.628 120.200 -0.288 0.000 2.047 258 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 258 E C 2.127 178.237 176.600 -0.817 0.000 0.987 258 E CA 0.759 56.864 56.400 -0.492 0.000 0.799 258 E CB -0.227 29.181 29.700 -0.487 0.000 0.752 258 E HN 0.252 nan 8.360 nan 0.000 0.449 259 L N 0.216 121.028 121.223 -0.686 0.000 2.042 259 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 259 L C 2.498 179.205 176.870 -0.272 0.000 1.076 259 L CA 1.207 55.703 54.840 -0.574 0.000 0.749 259 L CB -0.466 41.296 42.059 -0.495 0.000 0.893 259 L HN 0.252 nan 8.230 nan 0.000 0.432 260 I N -0.317 120.146 120.570 -0.178 0.000 2.208 260 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 260 I C 2.779 178.876 176.117 -0.032 0.000 1.097 260 I CA 1.649 62.913 61.300 -0.060 0.000 1.363 260 I CB -0.371 37.618 38.000 -0.019 0.000 1.051 260 I HN 0.369 nan 8.210 nan 0.000 0.413 261 S N 0.233 115.891 115.700 -0.071 0.000 2.423 261 S HA -0.166 4.303 4.470 -0.001 0.000 0.231 261 S C 1.852 176.558 174.600 0.176 0.000 1.014 261 S CA 0.821 59.034 58.200 0.023 0.000 0.965 261 S CB -0.513 62.690 63.200 0.005 0.000 0.785 261 S HN 0.386 nan 8.310 nan 0.000 0.495 262 Y N 1.902 122.175 120.300 -0.045 0.000 2.578 262 Y HA 0.230 4.779 4.550 -0.001 0.000 0.297 262 Y C 0.881 176.771 175.900 -0.018 0.000 1.176 262 Y CA -0.884 57.191 58.100 -0.043 0.000 1.315 262 Y CB -1.134 37.283 38.460 -0.072 0.000 1.031 262 Y HN 0.308 nan 8.280 nan 0.000 0.524 263 D N -0.225 120.257 120.400 0.137 0.000 2.837 263 D HA -0.244 4.395 4.640 -0.001 0.000 0.230 263 D C 0.110 176.472 176.300 0.104 0.000 1.152 263 D CA 0.632 54.688 54.000 0.094 0.000 0.736 263 D CB -1.024 39.825 40.800 0.080 0.000 1.084 263 D HN 0.339 nan 8.370 nan 0.000 0.429 264 M N 1.180 120.839 119.600 0.099 0.000 2.264 264 M HA 0.246 4.725 4.480 -0.001 0.000 0.352 264 M C -0.245 176.106 176.300 0.085 0.000 1.173 264 M CA -0.362 54.998 55.300 0.100 0.000 1.075 264 M CB 1.361 34.000 32.600 0.065 0.000 1.621 264 M HN -0.098 nan 8.290 nan 0.000 0.457 265 D N 3.222 123.701 120.400 0.132 0.000 2.383 265 D HA 0.349 4.988 4.640 -0.001 0.000 0.252 265 D C -1.481 174.908 176.300 0.148 0.000 1.166 265 D CA 0.082 54.157 54.000 0.124 0.000 0.879 265 D CB 0.880 41.778 40.800 0.163 0.000 1.164 265 D HN 0.476 nan 8.370 nan 0.000 0.462 266 V N 4.437 124.408 119.914 0.095 0.000 2.569 266 V HA 0.445 4.564 4.120 -0.001 0.000 0.301 266 V C -0.779 175.335 176.094 0.033 0.000 1.044 266 V CA -0.506 61.886 62.300 0.154 0.000 0.874 266 V CB 1.572 33.498 31.823 0.171 0.000 1.002 266 V HN 0.712 nan 8.190 nan 0.000 0.424 267 N N 3.363 122.106 118.700 0.071 0.000 2.082 267 N HA 0.348 5.087 4.740 -0.001 0.000 0.228 267 N C -0.724 174.890 175.510 0.173 0.000 1.341 267 N CA 0.265 53.250 53.050 -0.109 0.000 0.873 267 N CB 0.955 39.429 38.487 -0.021 0.000 1.137 267 N HN 0.656 nan 8.380 nan 0.000 0.505 268 S N -0.026 115.864 115.700 0.318 0.000 2.540 268 S HA 0.596 5.066 4.470 -0.001 0.000 0.275 268 S C -1.069 173.666 174.600 0.224 0.000 1.123 268 S CA -0.558 57.821 58.200 0.299 0.000 0.907 268 S CB 1.972 65.293 63.200 0.202 0.000 1.081 268 S HN 0.079 nan 8.310 nan 0.000 0.476 269 I N 2.456 123.116 120.570 0.150 0.000 2.512 269 I HA 0.401 4.570 4.170 -0.001 0.000 0.287 269 I C -1.149 175.002 176.117 0.056 0.000 1.069 269 I CA -0.462 60.854 61.300 0.027 0.000 1.056 269 I CB 1.558 39.457 38.000 -0.169 0.000 1.229 269 I HN 0.511 nan 8.210 nan 0.000 0.429 270 I N 6.695 127.299 120.570 0.056 0.000 2.312 270 I HA 0.251 4.420 4.170 -0.001 0.000 0.291 270 I C -0.299 175.857 176.117 0.065 0.000 1.031 270 I CA -0.703 60.640 61.300 0.072 0.000 1.293 270 I CB 1.281 39.327 38.000 0.076 0.000 1.403 270 I HN 0.191 nan 8.210 nan 0.000 0.484 271 V N 6.321 126.285 119.914 0.083 0.000 2.348 271 V HA 0.288 4.407 4.120 -0.001 0.000 0.270 271 V C 0.110 176.256 176.094 0.087 0.000 1.037 271 V CA -0.509 61.837 62.300 0.077 0.000 0.872 271 V CB 1.046 32.925 31.823 0.094 0.000 1.002 271 V HN 0.688 nan 8.190 nan 0.000 0.464 272 N N 2.729 121.472 118.700 0.072 0.000 2.483 272 N HA 0.365 5.104 4.740 -0.001 0.000 0.285 272 N C 0.137 175.669 175.510 0.036 0.000 1.210 272 N CA -0.492 52.612 53.050 0.090 0.000 0.931 272 N CB 1.278 39.831 38.487 0.111 0.000 1.220 272 N HN 0.636 nan 8.380 nan 0.000 0.542 273 Q N -0.869 118.947 119.800 0.027 0.000 2.494 273 Q HA -0.202 4.137 4.340 -0.001 0.000 0.266 273 Q C -0.755 175.193 176.000 -0.086 0.000 1.053 273 Q CA 0.420 56.205 55.803 -0.029 0.000 1.029 273 Q CB -1.966 26.760 28.738 -0.019 0.000 1.423 273 Q HN 0.471 nan 8.270 nan 0.000 0.516 274 L N 0.617 121.729 121.223 -0.185 0.000 2.380 274 L HA 0.112 4.451 4.340 -0.001 0.000 0.273 274 L C 1.685 178.236 176.870 -0.532 0.000 1.138 274 L CA -0.170 54.433 54.840 -0.395 0.000 0.832 274 L CB 0.430 42.025 42.059 -0.773 0.000 1.124 274 L HN 0.194 nan 8.230 nan 0.000 0.454 275 L N 2.819 123.831 121.223 -0.352 0.000 2.179 275 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 275 L C 0.274 176.817 176.870 -0.545 0.000 1.096 275 L CA 0.182 54.839 54.840 -0.305 0.000 0.779 275 L CB -0.143 41.879 42.059 -0.061 0.000 0.922 275 L HN 0.488 nan 8.230 nan 0.000 0.443 276 F N 0.460 119.808 119.950 -1.003 0.000 2.694 276 F HA -0.249 4.278 4.527 -0.001 0.000 0.215 276 F C 1.131 176.234 175.800 -1.162 0.000 1.032 276 F CA 0.001 57.075 58.000 -1.542 0.000 0.871 276 F CB -2.177 36.466 39.000 -0.595 0.000 0.776 276 F HN 0.120 nan 8.300 nan 0.000 0.850 286 K N 3.144 123.569 120.400 0.041 0.000 2.103 286 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 286 K C 2.197 178.827 176.600 0.051 0.000 1.048 286 K CA 2.087 58.401 56.287 0.044 0.000 0.930 286 K CB -0.098 32.423 32.500 0.034 0.000 0.716 286 K HN 0.801 nan 8.250 nan 0.000 0.444 287 R N 0.023 120.551 120.500 0.046 0.000 2.073 287 R HA -0.136 4.203 4.340 -0.001 0.000 0.234 287 R C 2.247 178.586 176.300 0.066 0.000 1.134 287 R CA 1.923 58.052 56.100 0.049 0.000 0.952 287 R CB -0.495 29.828 30.300 0.039 0.000 0.850 287 R HN 0.314 nan 8.270 nan 0.000 0.433 288 C N 0.806 120.147 119.300 0.068 0.000 2.425 288 C HA -0.078 4.381 4.460 -0.001 0.000 0.277 288 C C 2.627 177.699 174.990 0.137 0.000 1.280 288 C CA 0.781 59.851 59.018 0.087 0.000 1.744 288 C CB -0.836 26.941 27.740 0.063 0.000 1.989 288 C HN 0.597 nan 8.230 nan 0.000 0.491 289 Q N 0.678 120.552 119.800 0.125 0.000 2.050 289 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 289 Q C 2.525 178.620 176.000 0.159 0.000 0.980 289 Q CA 1.907 57.807 55.803 0.163 0.000 0.840 289 Q CB -0.359 28.448 28.738 0.115 0.000 0.898 289 Q HN 0.742 nan 8.270 nan 0.000 0.424 290 A N 1.201 124.083 122.820 0.104 0.000 1.902 290 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 290 A C 2.005 179.640 177.584 0.085 0.000 1.181 290 A CA 1.379 53.461 52.037 0.075 0.000 0.623 290 A CB -0.395 18.636 19.000 0.053 0.000 0.818 290 A HN 0.206 nan 8.150 nan 0.000 0.443 291 R N -1.659 118.908 120.500 0.111 0.000 2.092 291 R HA -0.148 4.191 4.340 -0.001 0.000 0.231 291 R C 2.195 178.599 176.300 0.173 0.000 1.119 291 R CA 1.333 57.504 56.100 0.119 0.000 0.970 291 R CB -0.399 29.965 30.300 0.106 0.000 0.864 291 R HN 0.878 nan 8.270 nan 0.000 0.440 292 W N 2.619 123.923 121.300 0.008 0.000 2.358 292 W HA -0.221 4.438 4.660 -0.001 0.000 0.303 292 W C 1.809 178.335 176.519 0.012 0.000 1.208 292 W CA 1.158 58.503 57.345 0.000 0.000 1.274 292 W CB -0.036 29.431 29.460 0.011 0.000 1.138 292 W HN 0.023 nan 8.180 nan 0.000 0.515 293 K N 0.607 120.949 120.400 -0.097 0.000 2.032 293 K HA -0.304 4.016 4.320 -0.001 0.000 0.209 293 K C 2.350 178.795 176.600 -0.258 0.000 1.048 293 K CA 2.163 58.305 56.287 -0.241 0.000 0.927 293 K CB -0.741 31.709 32.500 -0.083 0.000 0.712 293 K HN 0.171 nan 8.250 nan 0.000 0.441 294 M N 0.804 120.334 119.600 -0.117 0.000 2.065 294 M HA -0.268 4.211 4.480 -0.001 0.000 0.259 294 M C 2.045 178.309 176.300 -0.061 0.000 1.069 294 M CA 1.813 57.075 55.300 -0.064 0.000 1.110 294 M CB -0.141 32.506 32.600 0.077 0.000 1.328 294 M HN 0.245 nan 8.290 nan 0.000 0.405 295 Q N 0.035 119.799 119.800 -0.061 0.000 2.096 295 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 295 Q C 2.069 177.907 176.000 -0.269 0.000 0.982 295 Q CA 1.871 57.645 55.803 -0.047 0.000 0.850 295 Q CB -0.232 28.537 28.738 0.051 0.000 0.901 295 Q HN 0.340 nan 8.270 nan 0.000 0.422 296 K N 1.607 121.591 120.400 -0.692 0.000 2.057 296 K HA -0.187 4.133 4.320 -0.001 0.000 0.207 296 K C 1.810 178.192 176.600 -0.363 0.000 1.049 296 K CA 1.607 57.461 56.287 -0.721 0.000 0.931 296 K CB -0.184 31.715 32.500 -1.002 0.000 0.714 296 K HN 0.037 nan 8.250 nan 0.000 0.440 297 K N -0.916 119.268 120.400 -0.359 0.000 2.074 297 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 297 K C 1.754 178.161 176.600 -0.321 0.000 1.048 297 K CA 1.793 57.867 56.287 -0.355 0.000 0.926 297 K CB -0.281 31.933 32.500 -0.476 0.000 0.713 297 K HN 0.195 nan 8.250 nan 0.000 0.444 298 Y N 0.242 120.493 120.300 -0.081 0.000 2.395 298 Y HA -0.071 4.478 4.550 -0.001 0.000 0.293 298 Y C 1.927 177.796 175.900 -0.052 0.000 1.123 298 Y CA 0.328 58.401 58.100 -0.045 0.000 1.227 298 Y CB -0.163 38.291 38.460 -0.010 0.000 1.012 298 Y HN 0.080 nan 8.280 nan 0.000 0.552 299 L N 0.220 121.470 121.223 0.045 0.000 2.093 299 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 299 L C 1.600 178.483 176.870 0.022 0.000 1.085 299 L CA 1.736 56.600 54.840 0.041 0.000 0.755 299 L CB -0.692 41.377 42.059 0.017 0.000 0.904 299 L HN 0.056 nan 8.230 nan 0.000 0.435 300 D N -0.766 119.617 120.400 -0.030 0.000 2.104 300 D HA -0.223 4.416 4.640 -0.001 0.000 0.194 300 D C 2.181 178.462 176.300 -0.033 0.000 0.994 300 D CA 1.291 55.272 54.000 -0.033 0.000 0.830 300 D CB -0.086 40.673 40.800 -0.068 0.000 0.959 300 D HN 0.477 nan 8.370 nan 0.000 0.452 301 Q N -0.046 119.732 119.800 -0.036 0.000 2.061 301 Q HA -0.104 4.235 4.340 -0.001 0.000 0.204 301 Q C 2.498 178.445 176.000 -0.088 0.000 0.984 301 Q CA 0.797 56.564 55.803 -0.060 0.000 0.846 301 Q CB -0.111 28.609 28.738 -0.029 0.000 0.902 301 Q HN 0.350 nan 8.270 nan 0.000 0.421 302 I N 1.169 121.734 120.570 -0.010 0.000 2.264 302 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 302 I C 1.540 177.683 176.117 0.043 0.000 1.111 302 I CA 1.047 62.385 61.300 0.062 0.000 1.382 302 I CB -0.235 37.851 38.000 0.144 0.000 1.060 302 I HN 0.171 nan 8.210 nan 0.000 0.418 303 D N 0.535 120.952 120.400 0.028 0.000 2.144 303 D HA -0.150 4.489 4.640 -0.001 0.000 0.200 303 D C 2.111 178.400 176.300 -0.018 0.000 0.978 303 D CA 1.117 55.137 54.000 0.033 0.000 0.833 303 D CB -0.134 40.691 40.800 0.040 0.000 0.961 303 D HN 0.433 nan 8.370 nan 0.000 0.470 304 E N -0.059 120.099 120.200 -0.070 0.000 2.028 304 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 304 E C 2.055 178.545 176.600 -0.182 0.000 0.988 304 E CA 0.296 56.636 56.400 -0.099 0.000 0.799 304 E CB -0.002 29.636 29.700 -0.104 0.000 0.755 304 E HN 0.057 nan 8.360 nan 0.000 0.447 305 L N -0.077 120.937 121.223 -0.349 0.000 2.017 305 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 305 L C 1.113 177.561 176.870 -0.703 0.000 1.073 305 L CA 1.721 56.152 54.840 -0.682 0.000 0.745 305 L CB -0.226 41.116 42.059 -1.194 0.000 0.894 305 L HN 0.203 nan 8.230 nan 0.000 0.432 306 Y N -1.510 118.691 120.300 -0.165 0.000 2.774 306 Y HA 0.209 4.758 4.550 -0.002 0.000 0.305 306 Y C 1.713 177.661 175.900 0.079 0.000 1.067 306 Y CA -0.638 57.330 58.100 -0.221 0.000 1.304 306 Y CB -0.573 37.602 38.460 -0.474 0.000 1.209 306 Y HN 0.229 nan 8.280 nan 0.000 0.543 307 E N 0.748 121.040 120.200 0.153 0.000 2.097 307 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 307 E C 0.821 177.532 176.600 0.185 0.000 1.000 307 E CA 1.934 58.416 56.400 0.136 0.000 0.804 307 E CB 0.191 29.932 29.700 0.069 0.000 0.740 307 E HN 0.381 nan 8.360 nan 0.000 0.454 308 D N -0.893 119.672 120.400 0.276 0.000 2.349 308 D HA 0.023 4.662 4.640 -0.001 0.000 0.224 308 D C -0.294 176.059 176.300 0.088 0.000 1.029 308 D CA 0.380 54.472 54.000 0.155 0.000 0.879 308 D CB 0.026 40.878 40.800 0.087 0.000 0.906 308 D HN 0.122 nan 8.370 nan 0.000 0.528 309 F N 0.376 120.335 119.950 0.014 0.000 2.403 309 F HA 0.202 4.728 4.527 -0.002 0.000 0.326 309 F C 1.340 177.103 175.800 -0.062 0.000 1.081 309 F CA -1.044 56.946 58.000 -0.016 0.000 1.041 309 F CB 0.863 39.899 39.000 0.060 0.000 1.234 309 F HN -0.142 nan 8.300 nan 0.000 0.503 310 H N 1.921 121.118 119.070 0.211 0.000 3.086 310 H HA 0.158 4.713 4.556 -0.002 0.000 0.265 310 H C -0.297 175.131 175.328 0.167 0.000 1.092 310 H CA -0.032 56.107 56.048 0.152 0.000 1.487 310 H CB 0.706 30.529 29.762 0.102 0.000 1.514 310 H HN 0.313 nan 8.280 nan 0.000 0.497 311 V N 4.904 124.965 119.914 0.245 0.000 2.370 311 V HA 0.316 4.435 4.120 -0.001 0.000 0.279 311 V C -0.464 175.730 176.094 0.167 0.000 1.029 311 V CA -0.588 61.823 62.300 0.185 0.000 0.870 311 V CB 1.104 33.022 31.823 0.159 0.000 0.984 311 V HN 0.370 nan 8.190 nan 0.000 0.451 312 V N 7.058 127.059 119.914 0.145 0.000 2.357 312 V HA 0.485 4.604 4.120 -0.001 0.000 0.284 312 V C 0.107 176.287 176.094 0.144 0.000 1.018 312 V CA -0.735 61.645 62.300 0.133 0.000 0.841 312 V CB 1.314 33.197 31.823 0.101 0.000 0.991 312 V HN 0.912 nan 8.190 nan 0.000 0.437 313 K N 5.839 126.350 120.400 0.186 0.000 2.253 313 K HA 0.624 4.943 4.320 -0.001 0.000 0.277 313 K C -0.703 176.066 176.600 0.281 0.000 1.053 313 K CA -0.449 55.999 56.287 0.268 0.000 0.892 313 K CB 1.116 33.853 32.500 0.394 0.000 1.102 313 K HN 0.467 nan 8.250 nan 0.000 0.469 314 M N 4.343 124.065 119.600 0.203 0.000 2.436 314 M HA 0.399 4.878 4.480 -0.001 0.000 0.331 314 M C -2.493 173.868 176.300 0.101 0.000 1.135 314 M CA -2.954 52.407 55.300 0.101 0.000 0.987 314 M CB 1.276 33.927 32.600 0.084 0.000 1.687 314 M HN 0.300 nan 8.290 nan 0.000 0.445 315 P HA 0.244 nan 4.420 nan 0.000 0.278 315 P C -0.522 176.745 177.300 -0.055 0.000 1.238 315 P CA -0.699 62.343 63.100 -0.096 0.000 0.794 315 P CB 0.810 32.217 31.700 -0.489 0.000 0.955 316 L N 3.596 124.755 121.223 -0.108 0.000 2.477 316 L HA 0.070 4.409 4.340 -0.001 0.000 0.272 316 L C -0.184 176.604 176.870 -0.136 0.000 1.157 316 L CA 0.402 55.184 54.840 -0.097 0.000 0.889 316 L CB -0.578 41.420 42.059 -0.101 0.000 1.158 316 L HN 0.422 nan 8.230 nan 0.000 0.473 317 C N 3.466 122.691 119.300 -0.125 0.000 2.347 317 C HA 0.539 4.998 4.460 -0.001 0.000 0.366 317 C C 1.626 176.513 174.990 -0.172 0.000 1.241 317 C CA -0.296 58.624 59.018 -0.162 0.000 2.360 317 C CB 0.915 28.596 27.740 -0.098 0.000 2.290 317 C HN 0.958 nan 8.230 nan 0.000 0.587 318 A N 0.582 123.281 122.820 -0.203 0.000 2.265 318 A HA 0.513 4.833 4.320 -0.001 0.000 0.213 318 A C 0.796 178.346 177.584 -0.057 0.000 1.255 318 A CA 0.809 52.772 52.037 -0.124 0.000 0.862 318 A CB -0.828 18.119 19.000 -0.087 0.000 0.852 318 A HN 1.334 nan 8.150 nan 0.000 0.484 319 G N -0.751 108.004 108.800 -0.074 0.000 2.451 319 G HA2 0.438 4.397 3.960 -0.001 0.000 0.292 319 G HA3 0.438 4.397 3.960 -0.001 0.000 0.292 319 G C -0.873 173.972 174.900 -0.092 0.000 1.427 319 G CA -0.361 44.702 45.100 -0.061 0.000 0.792 319 G HN 0.372 nan 8.290 nan 0.000 0.498 320 E N -0.589 119.559 120.200 -0.087 0.000 2.408 320 E HA 0.331 4.681 4.350 -0.001 0.000 0.259 320 E C -0.338 176.175 176.600 -0.144 0.000 1.110 320 E CA -0.257 56.072 56.400 -0.118 0.000 0.929 320 E CB 1.169 30.814 29.700 -0.092 0.000 0.971 320 E HN 0.311 nan 8.360 nan 0.000 0.438 321 I N 2.053 122.500 120.570 -0.204 0.000 2.347 321 I HA 0.325 4.494 4.170 -0.001 0.000 0.283 321 I C 0.024 176.025 176.117 -0.195 0.000 1.058 321 I CA -0.427 60.736 61.300 -0.229 0.000 1.202 321 I CB 0.086 37.836 38.000 -0.416 0.000 1.386 321 I HN 0.407 nan 8.210 nan 0.000 0.475 322 R N 3.532 123.948 120.500 -0.139 0.000 2.744 322 R HA 0.763 5.102 4.340 -0.001 0.000 0.279 322 R C -0.285 175.957 176.300 -0.096 0.000 0.977 322 R CA -0.835 55.185 56.100 -0.133 0.000 0.906 322 R CB 2.561 32.808 30.300 -0.089 0.000 1.197 322 R HN 0.787 nan 8.270 nan 0.000 0.463 323 G N 0.887 109.626 108.800 -0.101 0.000 2.692 323 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 323 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 323 G C -0.029 174.878 174.900 0.013 0.000 1.243 323 G CA -0.406 44.695 45.100 0.001 0.000 0.782 323 G HN 0.529 nan 8.290 nan 0.000 0.625 324 L N 1.220 122.534 121.223 0.153 0.000 2.042 324 L HA -0.050 4.290 4.340 -0.001 0.000 0.210 324 L C 2.483 179.405 176.870 0.087 0.000 1.076 324 L CA 2.874 57.830 54.840 0.192 0.000 0.749 324 L CB -0.742 41.459 42.059 0.238 0.000 0.893 324 L HN 0.737 nan 8.230 nan 0.000 0.432 325 N N -0.292 118.445 118.700 0.062 0.000 2.025 325 N HA -0.240 4.500 4.740 -0.001 0.000 0.194 325 N C 1.561 177.089 175.510 0.030 0.000 1.044 325 N CA 2.047 55.121 53.050 0.040 0.000 0.851 325 N CB -0.248 38.260 38.487 0.034 0.000 1.036 325 N HN 0.579 nan 8.380 nan 0.000 0.422 326 N N 0.690 119.400 118.700 0.017 0.000 2.216 326 N HA -0.035 4.704 4.740 -0.001 0.000 0.183 326 N C 1.913 177.437 175.510 0.024 0.000 1.017 326 N CA 0.387 53.446 53.050 0.016 0.000 0.861 326 N CB 0.019 38.498 38.487 -0.013 0.000 0.986 326 N HN 0.138 nan 8.380 nan 0.000 0.428 327 L N 0.583 121.794 121.223 -0.020 0.000 2.046 327 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 327 L C 2.329 179.236 176.870 0.061 0.000 1.077 327 L CA 1.119 55.952 54.840 -0.012 0.000 0.747 327 L CB -0.696 41.278 42.059 -0.141 0.000 0.896 327 L HN 0.200 nan 8.230 nan 0.000 0.432 328 T N -0.680 113.898 114.554 0.039 0.000 2.708 328 T HA -0.244 4.105 4.350 -0.001 0.000 0.266 328 T C 1.913 176.606 174.700 -0.012 0.000 1.037 328 T CA 1.508 63.618 62.100 0.017 0.000 1.146 328 T CB -0.124 68.753 68.868 0.015 0.000 0.865 328 T HN 0.256 nan 8.240 nan 0.000 0.435 329 K N 0.101 120.510 120.400 0.015 0.000 2.063 329 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 329 K C 2.075 178.681 176.600 0.009 0.000 1.048 329 K CA 1.316 57.601 56.287 -0.003 0.000 0.928 329 K CB -0.331 32.201 32.500 0.053 0.000 0.713 329 K HN 0.313 nan 8.250 nan 0.000 0.442 330 F N 1.650 121.579 119.950 -0.035 0.000 2.186 330 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 330 F C 2.354 178.143 175.800 -0.019 0.000 1.090 330 F CA 1.757 59.782 58.000 0.041 0.000 1.307 330 F CB -0.396 38.620 39.000 0.027 0.000 1.019 330 F HN 0.158 nan 8.300 nan 0.000 0.489 331 S N 0.507 116.199 115.700 -0.013 0.000 2.442 331 S HA -0.276 4.193 4.470 -0.001 0.000 0.236 331 S C 1.916 176.372 174.600 -0.240 0.000 1.007 331 S CA 0.948 59.082 58.200 -0.110 0.000 0.965 331 S CB -1.059 62.120 63.200 -0.033 0.000 0.773 331 S HN 0.775 nan 8.310 nan 0.000 0.504 332 Q N 0.380 119.947 119.800 -0.389 0.000 2.181 332 Q HA -0.122 4.217 4.340 -0.001 0.000 0.205 332 Q C 1.439 177.169 176.000 -0.449 0.000 0.980 332 Q CA 1.436 56.955 55.803 -0.473 0.000 0.862 332 Q CB -0.962 27.392 28.738 -0.640 0.000 0.905 332 Q HN 0.708 nan 8.270 nan 0.000 0.429 333 F N 0.800 120.660 119.950 -0.149 0.000 2.748 333 F HA 0.118 4.644 4.527 -0.002 0.000 0.299 333 F C 1.727 177.447 175.800 -0.133 0.000 1.154 333 F CA 0.115 58.035 58.000 -0.134 0.000 1.446 333 F CB 0.104 39.006 39.000 -0.163 0.000 1.112 333 F HN -0.007 nan 8.300 nan 0.000 0.584 334 L N -0.417 120.779 121.223 -0.044 0.000 2.313 334 L HA -0.111 4.228 4.340 -0.001 0.000 0.214 334 L C 2.108 178.975 176.870 -0.004 0.000 1.119 334 L CA 0.696 55.519 54.840 -0.027 0.000 0.809 334 L CB -0.454 41.570 42.059 -0.058 0.000 0.933 334 L HN 0.171 nan 8.230 nan 0.000 0.449 335 N N 1.258 119.951 118.700 -0.012 0.000 2.245 335 N HA -0.056 4.683 4.740 -0.001 0.000 0.185 335 N C 0.342 175.875 175.510 0.038 0.000 1.036 335 N CA 0.831 53.902 53.050 0.035 0.000 0.857 335 N CB 0.339 38.836 38.487 0.016 0.000 1.015 335 N HN 0.256 nan 8.380 nan 0.000 0.436 336 K N 1.260 121.669 120.400 0.016 0.000 2.307 336 K HA 0.249 4.568 4.320 -0.001 0.000 0.263 336 K C -0.554 176.123 176.600 0.129 0.000 0.973 336 K CA -0.826 55.479 56.287 0.030 0.000 0.846 336 K CB 1.553 34.053 32.500 0.000 0.000 1.100 336 K HN 0.052 nan 8.250 nan 0.000 0.438 337 E N 3.348 123.609 120.200 0.102 0.000 2.415 337 E HA -0.121 4.228 4.350 -0.001 0.000 0.262 337 E C -0.694 175.987 176.600 0.135 0.000 1.038 337 E CA -0.444 56.035 56.400 0.132 0.000 0.921 337 E CB 0.343 30.088 29.700 0.075 0.000 0.950 337 E HN 0.655 nan 8.360 nan 0.000 0.438 338 Y N 2.768 123.032 120.300 -0.059 0.000 2.810 338 Y HA -0.038 4.511 4.550 -0.001 0.000 0.332 338 Y C -0.313 175.391 175.900 -0.326 0.000 1.243 338 Y CA 0.593 58.441 58.100 -0.419 0.000 1.537 338 Y CB 0.378 38.454 38.460 -0.639 0.000 1.265 338 Y HN 0.540 nan 8.280 nan 0.000 0.572 339 N N 8.189 126.290 118.700 -0.998 0.000 2.504 339 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 339 N C -2.430 172.461 175.510 -1.032 0.000 1.052 339 N CA -2.500 50.082 53.050 -0.780 0.000 0.887 339 N CB 2.021 40.284 38.487 -0.374 0.000 1.323 339 N HN 0.262 nan 8.380 nan 0.000 0.509 340 P HA -0.071 nan 4.420 nan 0.000 0.216 340 P C 1.589 178.690 177.300 -0.332 0.000 1.150 340 P CA 1.011 63.746 63.100 -0.609 0.000 0.837 340 P CB 0.543 32.024 31.700 -0.364 0.000 0.786 341 I N -0.432 119.970 120.570 -0.281 0.000 2.163 341 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 341 I C 2.211 178.240 176.117 -0.146 0.000 1.085 341 I CA 2.454 63.652 61.300 -0.169 0.000 1.347 341 I CB -1.126 36.792 38.000 -0.137 0.000 1.044 341 I HN 0.159 nan 8.210 nan 0.000 0.408 342 T N -4.286 110.157 114.554 -0.186 0.000 3.015 342 T HA 0.088 4.437 4.350 -0.001 0.000 0.250 342 T C 1.078 175.726 174.700 -0.087 0.000 1.057 342 T CA 0.166 62.199 62.100 -0.112 0.000 1.066 342 T CB 0.153 68.969 68.868 -0.086 0.000 0.959 342 T HN 0.137 nan 8.240 nan 0.000 0.488 343 D N 0.777 121.062 120.400 -0.192 0.000 2.469 343 D HA 0.268 4.907 4.640 -0.001 0.000 0.213 343 D C 2.007 178.337 176.300 0.050 0.000 1.135 343 D CA 0.312 54.270 54.000 -0.071 0.000 0.834 343 D CB 0.035 40.690 40.800 -0.242 0.000 1.009 343 D HN 0.493 nan 8.370 nan 0.000 0.507 344 G N 1.710 110.508 108.800 -0.003 0.000 2.469 344 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.220 344 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.220 344 G C 1.724 176.783 174.900 0.265 0.000 1.136 344 G CA 1.010 46.207 45.100 0.161 0.000 0.759 344 G HN 0.167 nan 8.290 nan 0.000 0.562 345 K N 0.592 121.117 120.400 0.209 0.000 2.209 345 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 345 K C 2.427 179.196 176.600 0.281 0.000 1.048 345 K CA 1.130 57.569 56.287 0.253 0.000 0.940 345 K CB -0.567 32.020 32.500 0.145 0.000 0.729 345 K HN 0.207 nan 8.250 nan 0.000 0.451 346 V N 1.109 121.170 119.914 0.244 0.000 2.332 346 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 346 V C 2.252 178.443 176.094 0.161 0.000 1.055 346 V CA 1.987 64.432 62.300 0.242 0.000 1.038 346 V CB -0.457 31.594 31.823 0.379 0.000 0.651 346 V HN 0.310 nan 8.190 nan 0.000 0.450 347 I N -0.869 119.733 120.570 0.052 0.000 2.229 347 I HA -0.354 3.815 4.170 -0.001 0.000 0.250 347 I C 2.203 178.136 176.117 -0.307 0.000 1.096 347 I CA 2.107 63.284 61.300 -0.206 0.000 1.358 347 I CB -0.295 37.421 38.000 -0.473 0.000 1.047 347 I HN 0.358 nan 8.210 nan 0.000 0.422 348 Y N -0.019 120.319 120.300 0.064 0.000 2.500 348 Y HA -0.005 4.544 4.550 -0.001 0.000 0.270 348 Y C 2.144 178.071 175.900 0.045 0.000 1.134 348 Y CA 0.201 58.327 58.100 0.044 0.000 1.293 348 Y CB -0.229 38.252 38.460 0.036 0.000 1.063 348 Y HN 0.173 nan 8.280 nan 0.000 0.534 349 E N 0.232 120.527 120.200 0.158 0.000 2.418 349 E HA -0.078 4.271 4.350 -0.001 0.000 0.197 349 E C 1.319 177.963 176.600 0.073 0.000 1.026 349 E CA 0.540 57.008 56.400 0.113 0.000 0.862 349 E CB -0.094 29.674 29.700 0.112 0.000 0.799 349 E HN 0.510 nan 8.360 nan 0.000 0.518 350 L N 1.013 122.266 121.223 0.049 0.000 2.591 350 L HA 0.062 4.401 4.340 -0.001 0.000 0.228 350 L C 1.363 178.236 176.870 0.006 0.000 1.133 350 L CA -0.133 54.716 54.840 0.016 0.000 0.880 350 L CB -0.132 41.919 42.059 -0.013 0.000 1.033 350 L HN 0.139 nan 8.230 nan 0.000 0.450 351 E N 0.000 120.218 120.200 0.030 0.000 2.725 351 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 351 E CA 0.000 56.418 56.400 0.030 0.000 0.976 351 E CB 0.000 29.738 29.700 0.063 0.000 0.812 351 E HN 0.000 nan 8.360 nan 0.000 0.440