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 2ofw_1_E DATA FIRST_RESID 25 DATA SEQUENCE ATNVTYQAHH VSRNKRGQVV GTRGGFRGCT IWLTGLSGAG KTTVSMALEE DATA SEQUENCE YLVCHGIPCY TLDGDNIRQG LNKNLGFSPE DREENVRRIA EVAKLFADAG DATA SEQUENCE LVCITSFISP YTQDRNNARQ IHEGASLPFF EVFVDAPLHV CEQRDVKGLY DATA SEQUENCE KKARAGEIKG FTGIDSEYEK PEAPELVLKT DSCDVNDCVQ QVVELLNERD DATA SEQUENCE ILP 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.585 177.584 0.002 0.000 1.274 25 A CA 0.000 52.038 52.037 0.002 0.000 0.836 25 A CB 0.000 19.003 19.000 0.004 0.000 0.831 26 T N -0.572 113.982 114.554 0.001 0.000 2.934 26 T HA 0.607 4.957 4.350 -0.001 0.000 0.283 26 T C 0.493 175.193 174.700 0.001 0.000 1.005 26 T CA -0.226 61.874 62.100 0.000 0.000 1.041 26 T CB 0.916 69.784 68.868 -0.001 0.000 1.042 26 T HN 0.814 nan 8.240 nan 0.000 0.505 27 N N -0.604 118.096 118.700 0.001 0.000 2.758 27 N HA -0.125 4.615 4.740 -0.001 0.000 0.248 27 N C -0.920 174.590 175.510 0.001 0.000 1.076 27 N CA 0.291 53.341 53.050 0.001 0.000 0.696 27 N CB -1.335 37.151 38.487 -0.001 0.000 0.979 27 N HN 0.561 nan 8.380 nan 0.000 0.550 28 V N 0.731 120.649 119.914 0.006 0.000 2.513 28 V HA 0.474 4.593 4.120 -0.001 0.000 0.299 28 V C 0.477 176.583 176.094 0.020 0.000 1.035 28 V CA -0.144 62.161 62.300 0.008 0.000 0.889 28 V CB 2.265 34.094 31.823 0.010 0.000 0.988 28 V HN 0.168 nan 8.190 nan 0.000 0.440 29 T N 4.395 118.959 114.554 0.016 0.000 2.847 29 T HA 0.337 4.687 4.350 -0.001 0.000 0.291 29 T C -0.729 173.993 174.700 0.037 0.000 0.998 29 T CA -0.263 61.857 62.100 0.033 0.000 0.967 29 T CB 0.635 69.508 68.868 0.008 0.000 0.954 29 T HN 0.534 nan 8.240 nan 0.000 0.441 30 Y N 3.708 123.991 120.300 -0.030 0.000 2.712 30 Y HA 0.131 4.680 4.550 -0.001 0.000 0.333 30 Y C 0.150 176.021 175.900 -0.049 0.000 1.225 30 Y CA 0.251 58.330 58.100 -0.035 0.000 1.499 30 Y CB 0.489 38.934 38.460 -0.025 0.000 1.288 30 Y HN 0.391 nan 8.280 nan 0.000 0.575 31 Q N 5.612 124.851 119.800 -0.934 0.000 2.325 31 Q HA 0.524 4.863 4.340 -0.001 0.000 0.270 31 Q C -0.663 174.677 176.000 -1.100 0.000 1.020 31 Q CA -0.679 54.652 55.803 -0.787 0.000 0.785 31 Q CB 1.834 30.294 28.738 -0.463 0.000 1.259 31 Q HN 0.891 nan 8.270 nan 0.000 0.452 32 A N 3.553 125.924 122.820 -0.748 0.000 2.425 32 A HA 0.238 4.558 4.320 -0.001 0.000 0.249 32 A C -0.088 177.280 177.584 -0.359 0.000 1.084 32 A CA -0.143 51.676 52.037 -0.363 0.000 0.781 32 A CB 0.177 19.184 19.000 0.012 0.000 1.019 32 A HN 0.631 nan 8.150 nan 0.000 0.490 33 H N 0.794 119.755 119.070 -0.182 0.000 2.615 33 H HA 0.097 4.653 4.556 -0.001 0.000 0.363 33 H C 0.342 175.611 175.328 -0.099 0.000 1.148 33 H CA 0.034 55.969 56.048 -0.188 0.000 1.401 33 H CB 0.751 30.463 29.762 -0.083 0.000 1.461 33 H HN 0.794 nan 8.280 nan 0.000 0.588 34 H N 0.758 119.878 119.070 0.084 0.000 2.544 34 H HA 0.031 4.586 4.556 -0.001 0.000 0.269 34 H C 0.608 175.965 175.328 0.048 0.000 0.970 34 H CA 0.255 56.330 56.048 0.045 0.000 1.219 34 H CB 0.279 30.051 29.762 0.017 0.000 1.421 34 H HN 0.262 nan 8.280 nan 0.000 0.555 35 V N 1.004 121.018 119.914 0.165 0.000 2.465 35 V HA 0.394 4.514 4.120 -0.001 0.000 0.279 35 V C 0.849 176.969 176.094 0.043 0.000 1.045 35 V CA -1.098 61.256 62.300 0.090 0.000 0.938 35 V CB 1.517 33.381 31.823 0.068 0.000 0.986 35 V HN 0.254 nan 8.190 nan 0.000 0.467 36 S N 4.476 120.188 115.700 0.020 0.000 2.614 36 S HA 0.369 4.838 4.470 -0.001 0.000 0.265 36 S C 0.925 175.484 174.600 -0.068 0.000 1.303 36 S CA -0.402 57.784 58.200 -0.024 0.000 1.000 36 S CB 1.013 64.203 63.200 -0.017 0.000 0.935 36 S HN 0.750 nan 8.310 nan 0.000 0.551 37 R N 0.914 121.310 120.500 -0.172 0.000 2.092 37 R HA -0.055 4.285 4.340 -0.001 0.000 0.231 37 R C 2.126 178.352 176.300 -0.123 0.000 1.119 37 R CA 1.533 57.433 56.100 -0.333 0.000 0.970 37 R CB -0.518 29.286 30.300 -0.826 0.000 0.864 37 R HN 0.719 nan 8.270 nan 0.000 0.440 38 N N 0.642 119.300 118.700 -0.069 0.000 2.104 38 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 38 N C 2.106 177.652 175.510 0.060 0.000 1.024 38 N CA 1.918 54.983 53.050 0.026 0.000 0.853 38 N CB -0.146 38.347 38.487 0.011 0.000 1.008 38 N HN 0.296 nan 8.380 nan 0.000 0.424 39 K N 2.311 122.735 120.400 0.040 0.000 2.097 39 K HA -0.046 4.274 4.320 -0.001 0.000 0.205 39 K C 2.067 178.712 176.600 0.075 0.000 1.050 39 K CA 0.924 57.241 56.287 0.051 0.000 0.938 39 K CB -0.621 31.901 32.500 0.038 0.000 0.718 39 K HN 0.280 nan 8.250 nan 0.000 0.442 40 R N -0.605 119.952 120.500 0.095 0.000 2.092 40 R HA -0.041 4.298 4.340 -0.001 0.000 0.231 40 R C 2.786 179.198 176.300 0.186 0.000 1.119 40 R CA 1.161 57.346 56.100 0.142 0.000 0.970 40 R CB -0.514 29.900 30.300 0.190 0.000 0.864 40 R HN 0.499 nan 8.270 nan 0.000 0.440 41 G N 0.923 109.874 108.800 0.250 0.000 2.422 41 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.218 41 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.218 41 G C 1.274 176.247 174.900 0.121 0.000 1.140 41 G CA 0.230 45.462 45.100 0.219 0.000 0.775 41 G HN 0.329 nan 8.290 nan 0.000 0.545 42 Q N -0.514 119.346 119.800 0.099 0.000 2.083 42 Q HA 0.021 4.360 4.340 -0.001 0.000 0.198 42 Q C 2.732 178.767 176.000 0.058 0.000 0.969 42 Q CA 1.020 56.864 55.803 0.068 0.000 0.838 42 Q CB -0.070 28.702 28.738 0.056 0.000 0.900 42 Q HN 0.385 nan 8.270 nan 0.000 0.436 43 V N -0.300 119.651 119.914 0.063 0.000 2.649 43 V HA -0.135 3.985 4.120 -0.001 0.000 0.248 43 V C 1.987 178.109 176.094 0.048 0.000 1.054 43 V CA 0.850 63.180 62.300 0.051 0.000 1.073 43 V CB 0.252 32.105 31.823 0.049 0.000 0.699 43 V HN 0.144 nan 8.190 nan 0.000 0.463 44 V N 0.153 120.102 119.914 0.057 0.000 2.255 44 V HA 0.077 4.196 4.120 -0.001 0.000 0.243 44 V C 1.626 177.742 176.094 0.036 0.000 1.038 44 V CA 1.430 63.758 62.300 0.047 0.000 1.008 44 V CB -1.011 30.840 31.823 0.047 0.000 0.645 44 V HN 0.559 nan 8.190 nan 0.000 0.449 45 G N -0.025 108.796 108.800 0.035 0.000 2.636 45 G HA2 0.254 4.214 3.960 -0.001 0.000 0.246 45 G HA3 0.254 4.214 3.960 -0.001 0.000 0.246 45 G C 1.023 175.939 174.900 0.027 0.000 1.216 45 G CA 0.543 45.660 45.100 0.028 0.000 0.854 45 G HN 0.432 nan 8.290 nan 0.000 0.572 46 T N -1.102 113.465 114.554 0.022 0.000 3.014 46 T HA 0.101 4.451 4.350 -0.001 0.000 0.263 46 T C 1.230 175.942 174.700 0.020 0.000 1.078 46 T CA 0.357 62.468 62.100 0.018 0.000 1.135 46 T CB 0.205 69.079 68.868 0.010 0.000 0.895 46 T HN 0.356 nan 8.240 nan 0.000 0.480 47 R N 1.676 122.190 120.500 0.023 0.000 2.215 47 R HA 0.531 4.870 4.340 -0.001 0.000 0.336 47 R C 0.732 177.052 176.300 0.033 0.000 0.996 47 R CA -0.420 55.697 56.100 0.027 0.000 0.847 47 R CB 0.834 31.150 30.300 0.028 0.000 1.127 47 R HN 0.408 nan 8.270 nan 0.000 0.465 48 G N 1.465 110.288 108.800 0.038 0.000 2.647 48 G HA2 0.355 4.314 3.960 -0.001 0.000 0.271 48 G HA3 0.355 4.314 3.960 -0.001 0.000 0.271 48 G C -0.083 174.854 174.900 0.062 0.000 1.300 48 G CA 0.247 45.377 45.100 0.050 0.000 0.997 48 G HN 0.871 nan 8.290 nan 0.000 0.533 49 G N -2.242 106.609 108.800 0.086 0.000 2.777 49 G HA2 0.160 4.120 3.960 -0.001 0.000 0.686 49 G HA3 0.160 4.120 3.960 -0.001 0.000 0.686 49 G C -0.401 174.589 174.900 0.150 0.000 1.177 49 G CA -0.115 45.055 45.100 0.117 0.000 0.775 49 G HN 1.296 nan 8.290 nan 0.000 0.613 50 F N 2.804 122.782 119.950 0.048 0.000 2.467 50 F HA 0.601 5.127 4.527 -0.001 0.000 0.362 50 F C 1.301 177.144 175.800 0.071 0.000 1.090 50 F CA 0.962 58.995 58.000 0.055 0.000 1.202 50 F CB 0.712 39.742 39.000 0.049 0.000 1.113 50 F HN 1.002 nan 8.300 nan 0.000 0.541 51 R N 4.500 124.701 120.500 -0.497 0.000 2.629 51 R HA 0.400 4.739 4.340 -0.001 0.000 0.408 51 R C 0.467 176.486 176.300 -0.469 0.000 1.057 51 R CA 0.134 56.043 56.100 -0.318 0.000 1.119 51 R CB -0.492 29.736 30.300 -0.120 0.000 1.403 51 R HN 0.912 nan 8.270 nan 0.000 0.576 52 G N 0.498 108.590 108.800 -1.179 0.000 2.365 52 G HA2 0.430 4.389 3.960 -0.001 0.000 0.249 52 G HA3 0.430 4.389 3.960 -0.001 0.000 0.249 52 G C 0.515 175.398 174.900 -0.030 0.000 1.288 52 G CA 0.786 45.520 45.100 -0.610 0.000 0.887 52 G HN 1.414 nan 8.290 nan 0.000 0.524 53 C N -0.503 118.864 119.300 0.111 0.000 3.211 53 C HA 0.848 5.307 4.460 -0.001 0.000 0.350 53 C C -0.388 174.734 174.990 0.220 0.000 1.413 53 C CA -0.908 58.235 59.018 0.209 0.000 1.203 53 C CB 1.323 29.241 27.740 0.298 0.000 1.506 53 C HN 0.803 nan 8.230 nan 0.000 0.448 54 T N 1.493 116.136 114.554 0.149 0.000 2.937 54 T HA 0.555 4.905 4.350 -0.001 0.000 0.297 54 T C -0.693 174.006 174.700 -0.002 0.000 0.991 54 T CA -0.016 62.131 62.100 0.078 0.000 0.990 54 T CB 0.820 69.715 68.868 0.045 0.000 0.991 54 T HN 0.633 nan 8.240 nan 0.000 0.440 55 I N 3.232 123.852 120.570 0.083 0.000 2.301 55 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 55 I C -0.265 175.830 176.117 -0.036 0.000 1.046 55 I CA -0.508 60.827 61.300 0.058 0.000 1.282 55 I CB 0.681 38.703 38.000 0.037 0.000 1.409 55 I HN 0.511 nan 8.210 nan 0.000 0.484 56 W N 9.032 130.136 121.300 -0.327 0.000 2.283 56 W HA 0.454 5.113 4.660 -0.001 0.000 0.317 56 W C -1.387 175.079 176.519 -0.087 0.000 1.042 56 W CA -0.829 56.364 57.345 -0.253 0.000 1.348 56 W CB 0.977 30.172 29.460 -0.442 0.000 1.216 56 W HN 0.331 nan 8.180 nan 0.000 0.404 57 L N 5.591 126.727 121.223 -0.144 0.000 2.326 57 L HA 0.437 4.776 4.340 -0.001 0.000 0.278 57 L C 0.646 177.557 176.870 0.068 0.000 1.092 57 L CA -0.071 54.769 54.840 -0.001 0.000 0.810 57 L CB 1.288 43.322 42.059 -0.043 0.000 1.153 57 L HN 0.210 nan 8.230 nan 0.000 0.439 58 T N 1.487 116.201 114.554 0.266 0.000 2.893 58 T HA 0.847 5.197 4.350 -0.001 0.000 0.293 58 T C -0.458 174.479 174.700 0.395 0.000 1.027 58 T CA -0.108 62.216 62.100 0.373 0.000 0.988 58 T CB 1.701 70.847 68.868 0.464 0.000 1.043 58 T HN 0.960 nan 8.240 nan 0.000 0.461 59 G N 2.614 111.579 108.800 0.275 0.000 2.325 59 G HA2 0.408 4.367 3.960 -0.001 0.000 0.297 59 G HA3 0.408 4.367 3.960 -0.001 0.000 0.297 59 G C -1.601 173.119 174.900 -0.300 0.000 1.448 59 G CA -0.973 44.137 45.100 0.017 0.000 0.838 59 G HN 0.878 nan 8.290 nan 0.000 0.579 60 L N 0.665 121.647 121.223 -0.401 0.000 2.473 60 L HA 0.438 4.778 4.340 -0.001 0.000 0.268 60 L C 1.559 178.379 176.870 -0.084 0.000 1.215 60 L CA -0.334 54.336 54.840 -0.285 0.000 0.823 60 L CB 0.945 42.912 42.059 -0.153 0.000 1.099 60 L HN 0.568 nan 8.230 nan 0.000 0.483 61 S N 0.895 116.574 115.700 -0.035 0.000 2.596 61 S HA 0.243 4.713 4.470 -0.001 0.000 0.298 61 S C 1.050 175.782 174.600 0.221 0.000 1.255 61 S CA 0.581 58.818 58.200 0.061 0.000 1.083 61 S CB -0.355 62.869 63.200 0.041 0.000 0.837 61 S HN 0.983 nan 8.310 nan 0.000 0.499 62 G N 3.421 112.295 108.800 0.124 0.000 2.176 62 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.253 62 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.253 62 G C 0.934 175.844 174.900 0.017 0.000 0.979 62 G CA 0.344 45.504 45.100 0.100 0.000 0.641 62 G HN 1.395 nan 8.290 nan 0.000 0.530 63 A N -0.185 122.632 122.820 -0.005 0.000 2.067 63 A HA 0.493 4.812 4.320 -0.001 0.000 0.219 63 A C 2.546 180.094 177.584 -0.059 0.000 1.158 63 A CA 2.369 54.375 52.037 -0.051 0.000 0.661 63 A CB -0.375 18.585 19.000 -0.067 0.000 0.801 63 A HN 2.504 nan 8.150 nan 0.000 0.452 64 G N -1.383 107.391 108.800 -0.043 0.000 2.151 64 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.140 64 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.140 64 G C 0.741 175.612 174.900 -0.048 0.000 1.020 64 G CA 0.428 45.498 45.100 -0.049 0.000 0.688 64 G HN 0.420 nan 8.290 nan 0.000 0.500 65 K N -0.038 120.338 120.400 -0.041 0.000 2.009 65 K HA -0.077 4.243 4.320 -0.001 0.000 0.210 65 K C 2.552 179.116 176.600 -0.060 0.000 1.049 65 K CA 2.027 58.288 56.287 -0.043 0.000 0.929 65 K CB -0.333 32.145 32.500 -0.035 0.000 0.714 65 K HN 0.312 nan 8.250 nan 0.000 0.440 66 T N 0.754 115.269 114.554 -0.065 0.000 2.737 66 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 66 T C 1.989 176.650 174.700 -0.065 0.000 1.038 66 T CA 1.742 63.797 62.100 -0.074 0.000 1.144 66 T CB -0.493 68.330 68.868 -0.075 0.000 0.866 66 T HN 0.259 nan 8.240 nan 0.000 0.434 67 T N 2.151 116.672 114.554 -0.054 0.000 2.624 67 T HA -0.152 4.197 4.350 -0.001 0.000 0.268 67 T C 2.146 176.815 174.700 -0.052 0.000 1.041 67 T CA 1.451 63.522 62.100 -0.049 0.000 1.159 67 T CB -0.735 68.106 68.868 -0.045 0.000 0.863 67 T HN 0.152 nan 8.240 nan 0.000 0.434 68 V N 1.874 121.754 119.914 -0.057 0.000 2.261 68 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 68 V C 2.845 178.900 176.094 -0.065 0.000 1.047 68 V CA 2.089 64.352 62.300 -0.062 0.000 1.015 68 V CB -1.023 30.761 31.823 -0.065 0.000 0.642 68 V HN 0.707 nan 8.190 nan 0.000 0.446 69 S N -0.190 115.467 115.700 -0.072 0.000 2.356 69 S HA -0.242 4.227 4.470 -0.001 0.000 0.223 69 S C 1.999 176.550 174.600 -0.081 0.000 1.032 69 S CA 1.725 59.876 58.200 -0.083 0.000 1.005 69 S CB -0.467 62.673 63.200 -0.101 0.000 0.867 69 S HN 0.371 nan 8.310 nan 0.000 0.449 70 M N 2.006 121.558 119.600 -0.079 0.000 2.175 70 M HA 0.173 4.653 4.480 -0.001 0.000 0.264 70 M C 2.656 178.933 176.300 -0.040 0.000 1.063 70 M CA 1.484 56.741 55.300 -0.072 0.000 1.119 70 M CB -1.970 30.588 32.600 -0.070 0.000 1.377 70 M HN 0.578 nan 8.290 nan 0.000 0.415 71 A N -0.104 122.698 122.820 -0.030 0.000 1.968 71 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 71 A C 2.228 179.825 177.584 0.022 0.000 1.169 71 A CA 0.964 52.999 52.037 -0.002 0.000 0.638 71 A CB -0.757 18.236 19.000 -0.012 0.000 0.812 71 A HN 0.398 nan 8.150 nan 0.000 0.446 72 L N 0.215 121.431 121.223 -0.013 0.000 2.017 72 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 72 L C 2.282 179.181 176.870 0.049 0.000 1.073 72 L CA 2.639 57.475 54.840 -0.006 0.000 0.745 72 L CB -0.581 41.443 42.059 -0.057 0.000 0.894 72 L HN 0.594 nan 8.230 nan 0.000 0.432 73 E N -0.697 119.507 120.200 0.006 0.000 2.118 73 E HA -0.320 4.030 4.350 -0.001 0.000 0.195 73 E C 2.101 178.727 176.600 0.044 0.000 0.992 73 E CA 1.616 58.020 56.400 0.006 0.000 0.804 73 E CB -0.113 29.552 29.700 -0.058 0.000 0.741 73 E HN 0.695 nan 8.360 nan 0.000 0.458 74 E N -0.802 119.429 120.200 0.051 0.000 2.107 74 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 74 E C 1.902 178.566 176.600 0.107 0.000 0.982 74 E CA 0.800 57.235 56.400 0.059 0.000 0.809 74 E CB -0.211 29.515 29.700 0.043 0.000 0.756 74 E HN 0.393 nan 8.360 nan 0.000 0.459 75 Y N 1.203 121.522 120.300 0.032 0.000 2.145 75 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 75 Y C 1.921 177.897 175.900 0.127 0.000 1.145 75 Y CA 1.756 59.901 58.100 0.075 0.000 1.148 75 Y CB -0.147 38.299 38.460 -0.024 0.000 0.981 75 Y HN 0.012 nan 8.280 nan 0.000 0.507 76 L N -0.981 120.387 121.223 0.242 0.000 2.017 76 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 76 L C 2.585 179.496 176.870 0.069 0.000 1.073 76 L CA 1.431 56.362 54.840 0.153 0.000 0.745 76 L CB -1.071 41.067 42.059 0.132 0.000 0.894 76 L HN 0.250 nan 8.230 nan 0.000 0.432 77 V N -0.359 119.587 119.914 0.054 0.000 2.287 77 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 77 V C 2.545 178.630 176.094 -0.015 0.000 1.053 77 V CA 2.207 64.523 62.300 0.027 0.000 1.027 77 V CB -0.104 31.736 31.823 0.029 0.000 0.646 77 V HN 0.606 nan 8.190 nan 0.000 0.447 78 C N 0.144 119.420 119.300 -0.041 0.000 2.419 78 C HA -0.105 4.354 4.460 -0.001 0.000 0.281 78 C C 1.857 176.665 174.990 -0.303 0.000 1.336 78 C CA 1.085 60.013 59.018 -0.150 0.000 1.770 78 C CB -1.682 25.959 27.740 -0.166 0.000 1.929 78 C HN 0.783 nan 8.230 nan 0.000 0.509 79 H N -0.530 118.396 119.070 -0.241 0.000 2.577 79 H HA 0.357 4.912 4.556 -0.001 0.000 0.306 79 H C 1.519 176.782 175.328 -0.107 0.000 1.109 79 H CA 0.473 56.392 56.048 -0.216 0.000 1.063 79 H CB -0.635 28.916 29.762 -0.351 0.000 1.535 79 H HN 0.386 nan 8.280 nan 0.000 0.532 80 G N 0.846 109.636 108.800 -0.018 0.000 2.187 80 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.261 80 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.261 80 G C 0.143 175.057 174.900 0.023 0.000 1.000 80 G CA 0.355 45.454 45.100 -0.001 0.000 0.718 80 G HN 0.460 nan 8.290 nan 0.000 0.519 81 I N 1.521 122.114 120.570 0.038 0.000 2.328 81 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 81 I C -2.135 174.012 176.117 0.051 0.000 1.012 81 I CA -2.461 58.865 61.300 0.044 0.000 1.195 81 I CB 1.741 39.774 38.000 0.055 0.000 1.350 81 I HN -0.164 nan 8.210 nan 0.000 0.464 82 P HA 0.144 nan 4.420 nan 0.000 0.271 82 P C -0.850 176.506 177.300 0.093 0.000 1.216 82 P CA -0.264 62.880 63.100 0.073 0.000 0.771 82 P CB 0.558 32.298 31.700 0.068 0.000 0.864 83 C N 1.937 121.314 119.300 0.128 0.000 3.311 83 C HA 0.766 5.226 4.460 -0.001 0.000 0.325 83 C C -1.868 173.245 174.990 0.205 0.000 1.352 83 C CA -0.946 58.154 59.018 0.136 0.000 1.308 83 C CB 0.765 28.552 27.740 0.078 0.000 1.619 83 C HN 0.559 nan 8.230 nan 0.000 0.469 84 Y N 0.109 120.390 120.300 -0.032 0.000 2.399 84 Y HA 0.570 5.119 4.550 -0.001 0.000 0.327 84 Y C -0.260 175.517 175.900 -0.204 0.000 1.111 84 Y CA 0.034 58.055 58.100 -0.132 0.000 1.047 84 Y CB 2.099 40.414 38.460 -0.242 0.000 1.259 84 Y HN 0.936 nan 8.280 nan 0.000 0.434 85 T N 7.059 121.217 114.554 -0.659 0.000 2.728 85 T HA 0.454 4.803 4.350 -0.001 0.000 0.296 85 T C -0.372 174.051 174.700 -0.461 0.000 0.940 85 T CA -0.358 61.474 62.100 -0.446 0.000 1.013 85 T CB 0.108 68.776 68.868 -0.332 0.000 0.912 85 T HN 0.425 nan 8.240 nan 0.000 0.484 86 L N 3.886 124.982 121.223 -0.210 0.000 2.264 86 L HA 0.432 4.772 4.340 -0.001 0.000 0.287 86 L C 0.108 177.013 176.870 0.058 0.000 1.039 86 L CA -0.706 54.114 54.840 -0.034 0.000 0.829 86 L CB 0.826 42.910 42.059 0.043 0.000 1.211 86 L HN 0.610 nan 8.230 nan 0.000 0.427 87 D N 1.730 122.110 120.400 -0.034 0.000 2.192 87 D HA 0.343 4.982 4.640 -0.001 0.000 0.246 87 D C 1.239 177.300 176.300 -0.399 0.000 1.042 87 D CA -0.192 53.717 54.000 -0.152 0.000 0.847 87 D CB 2.107 42.811 40.800 -0.160 0.000 1.186 87 D HN 0.475 nan 8.370 nan 0.000 0.461 88 G N 2.797 111.033 108.800 -0.940 0.000 2.505 88 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.220 88 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.220 88 G C 1.056 175.581 174.900 -0.624 0.000 1.145 88 G CA 1.091 45.271 45.100 -1.533 0.000 0.761 88 G HN 0.615 nan 8.290 nan 0.000 0.571 89 D N 0.336 120.527 120.400 -0.348 0.000 2.103 89 D HA -0.054 4.585 4.640 -0.001 0.000 0.199 89 D C 2.443 178.673 176.300 -0.116 0.000 0.978 89 D CA 0.903 54.805 54.000 -0.164 0.000 0.829 89 D CB -0.035 40.702 40.800 -0.106 0.000 0.981 89 D HN 0.129 nan 8.370 nan 0.000 0.464 90 N N 0.540 119.170 118.700 -0.117 0.000 2.069 90 N HA -0.124 4.615 4.740 -0.001 0.000 0.191 90 N C 1.629 177.124 175.510 -0.025 0.000 1.031 90 N CA 0.671 53.687 53.050 -0.057 0.000 0.852 90 N CB -0.202 38.255 38.487 -0.050 0.000 1.018 90 N HN 0.180 nan 8.380 nan 0.000 0.423 91 I N 1.034 121.579 120.570 -0.041 0.000 2.315 91 I HA -0.121 4.049 4.170 -0.001 0.000 0.248 91 I C 1.824 177.956 176.117 0.024 0.000 1.117 91 I CA 0.874 62.201 61.300 0.045 0.000 1.404 91 I CB -0.678 37.428 38.000 0.177 0.000 1.071 91 I HN 0.138 nan 8.210 nan 0.000 0.419 92 R N 0.221 120.696 120.500 -0.042 0.000 2.316 92 R HA -0.088 4.251 4.340 -0.001 0.000 0.202 92 R C 1.562 177.859 176.300 -0.006 0.000 1.029 92 R CA 0.449 56.529 56.100 -0.033 0.000 1.018 92 R CB -0.015 30.247 30.300 -0.064 0.000 0.888 92 R HN 0.512 nan 8.270 nan 0.000 0.471 93 Q N -1.391 118.411 119.800 0.003 0.000 2.282 93 Q HA 0.128 4.467 4.340 -0.001 0.000 0.206 93 Q C 0.891 176.906 176.000 0.025 0.000 0.878 93 Q CA 0.180 55.992 55.803 0.014 0.000 0.944 93 Q CB 1.473 30.218 28.738 0.012 0.000 1.100 93 Q HN 0.357 nan 8.270 nan 0.000 0.509 94 G N -0.169 108.651 108.800 0.034 0.000 2.673 94 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.185 94 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.185 94 G C 0.535 175.466 174.900 0.052 0.000 1.731 94 G CA -0.206 44.922 45.100 0.046 0.000 0.788 94 G HN 0.142 nan 8.290 nan 0.000 0.793 95 L N 1.017 122.284 121.223 0.072 0.000 2.021 95 L HA 0.018 4.357 4.340 -0.001 0.000 0.215 95 L C 1.031 177.941 176.870 0.067 0.000 1.074 95 L CA 2.036 56.923 54.840 0.079 0.000 0.760 95 L CB -0.298 41.828 42.059 0.112 0.000 0.889 95 L HN 0.246 nan 8.230 nan 0.000 0.433 96 N N -0.375 118.364 118.700 0.066 0.000 2.321 96 N HA 0.042 4.782 4.740 -0.001 0.000 0.242 96 N C 1.000 176.513 175.510 0.005 0.000 1.141 96 N CA 0.329 53.406 53.050 0.046 0.000 0.864 96 N CB 0.091 38.626 38.487 0.080 0.000 1.100 96 N HN 0.590 nan 8.380 nan 0.000 0.510 97 K N 0.295 120.702 120.400 0.011 0.000 2.283 97 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 97 K C 0.535 177.132 176.600 -0.005 0.000 1.048 97 K CA 1.061 57.350 56.287 0.002 0.000 0.948 97 K CB -0.041 32.469 32.500 0.015 0.000 0.742 97 K HN 0.002 nan 8.250 nan 0.000 0.458 98 N N 1.274 119.973 118.700 -0.002 0.000 2.314 98 N HA 0.074 4.813 4.740 -0.001 0.000 0.200 98 N C -0.278 175.220 175.510 -0.020 0.000 1.135 98 N CA -0.007 53.041 53.050 -0.004 0.000 0.835 98 N CB 0.001 38.492 38.487 0.006 0.000 0.989 98 N HN 0.202 nan 8.380 nan 0.000 0.478 99 L N -0.561 120.632 121.223 -0.050 0.000 2.346 99 L HA 0.697 5.036 4.340 -0.001 0.000 0.274 99 L C 0.934 177.693 176.870 -0.184 0.000 1.007 99 L CA -1.161 53.624 54.840 -0.092 0.000 0.818 99 L CB 1.993 43.997 42.059 -0.092 0.000 1.284 99 L HN 0.091 nan 8.230 nan 0.000 0.424 100 G N 0.369 109.064 108.800 -0.176 0.000 2.849 100 G HA2 0.385 4.344 3.960 -0.001 0.000 0.174 100 G HA3 0.385 4.344 3.960 -0.001 0.000 0.174 100 G C -0.343 174.272 174.900 -0.474 0.000 1.370 100 G CA -0.153 44.806 45.100 -0.235 0.000 1.040 100 G HN 0.447 nan 8.290 nan 0.000 0.582 101 F N 0.930 120.907 119.950 0.045 0.000 2.735 101 F HA 0.289 4.815 4.527 -0.002 0.000 0.304 101 F C 1.508 177.349 175.800 0.068 0.000 1.119 101 F CA -0.549 57.479 58.000 0.046 0.000 1.280 101 F CB 0.380 39.389 39.000 0.016 0.000 0.994 101 F HN 0.271 nan 8.300 nan 0.000 0.520 102 S N -0.177 115.618 115.700 0.158 0.000 2.584 102 S HA 0.160 4.629 4.470 -0.001 0.000 0.270 102 S C -1.658 173.037 174.600 0.157 0.000 1.346 102 S CA -0.953 57.329 58.200 0.136 0.000 1.018 102 S CB 1.106 64.356 63.200 0.082 0.000 0.899 102 S HN -0.079 nan 8.310 nan 0.000 0.542 103 P HA -0.143 nan 4.420 nan 0.000 0.216 103 P C 1.041 178.396 177.300 0.093 0.000 1.154 103 P CA 1.532 64.714 63.100 0.136 0.000 0.865 103 P CB -0.010 31.684 31.700 -0.010 0.000 0.789 104 E N -0.981 119.249 120.200 0.051 0.000 2.072 104 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 104 E C 1.746 178.375 176.600 0.049 0.000 0.982 104 E CA 1.128 57.548 56.400 0.032 0.000 0.803 104 E CB -0.761 28.948 29.700 0.016 0.000 0.755 104 E HN 0.244 nan 8.360 nan 0.000 0.453 105 D N 0.124 120.552 120.400 0.048 0.000 2.144 105 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 105 D C 1.844 178.165 176.300 0.034 0.000 0.978 105 D CA 0.795 54.806 54.000 0.017 0.000 0.833 105 D CB -0.068 40.714 40.800 -0.031 0.000 0.961 105 D HN 0.036 nan 8.370 nan 0.000 0.470 106 R N 0.519 121.077 120.500 0.096 0.000 2.096 106 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 106 R C 2.176 178.600 176.300 0.206 0.000 1.127 106 R CA 1.009 57.208 56.100 0.166 0.000 0.968 106 R CB -0.108 30.356 30.300 0.273 0.000 0.861 106 R HN 0.286 nan 8.270 nan 0.000 0.440 107 E N 0.598 120.917 120.200 0.198 0.000 2.058 107 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 107 E C 1.805 178.464 176.600 0.098 0.000 0.997 107 E CA 1.483 57.969 56.400 0.144 0.000 0.801 107 E CB 0.120 29.865 29.700 0.075 0.000 0.746 107 E HN 0.126 nan 8.360 nan 0.000 0.450 108 E N 0.782 121.028 120.200 0.076 0.000 2.150 108 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 108 E C 1.671 178.320 176.600 0.081 0.000 0.985 108 E CA 1.469 57.905 56.400 0.060 0.000 0.814 108 E CB -0.336 29.388 29.700 0.040 0.000 0.752 108 E HN 0.198 nan 8.360 nan 0.000 0.466 109 N N -0.566 118.195 118.700 0.102 0.000 2.058 109 N HA -0.137 4.603 4.740 -0.001 0.000 0.191 109 N C 1.630 177.244 175.510 0.174 0.000 1.037 109 N CA 1.878 55.023 53.050 0.157 0.000 0.848 109 N CB -0.290 38.298 38.487 0.168 0.000 1.021 109 N HN 0.104 nan 8.380 nan 0.000 0.422 110 V N 0.747 120.764 119.914 0.172 0.000 2.453 110 V HA -0.086 4.033 4.120 -0.001 0.000 0.247 110 V C 2.572 178.743 176.094 0.128 0.000 1.048 110 V CA 1.482 63.881 62.300 0.165 0.000 1.049 110 V CB -0.608 31.366 31.823 0.251 0.000 0.672 110 V HN 0.373 nan 8.190 nan 0.000 0.457 111 R N 0.176 120.728 120.500 0.088 0.000 2.073 111 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 111 R C 2.541 178.881 176.300 0.067 0.000 1.134 111 R CA 1.572 57.704 56.100 0.054 0.000 0.952 111 R CB -0.154 30.166 30.300 0.034 0.000 0.850 111 R HN 0.418 nan 8.270 nan 0.000 0.433 112 R N -0.128 120.417 120.500 0.076 0.000 2.081 112 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 112 R C 2.259 178.619 176.300 0.100 0.000 1.131 112 R CA 1.328 57.478 56.100 0.083 0.000 0.960 112 R CB -0.317 30.036 30.300 0.089 0.000 0.856 112 R HN 0.211 nan 8.270 nan 0.000 0.436 113 I N 0.589 121.206 120.570 0.077 0.000 2.500 113 I HA -0.080 4.089 4.170 -0.001 0.000 0.252 113 I C 2.118 178.346 176.117 0.186 0.000 1.142 113 I CA 0.700 62.028 61.300 0.047 0.000 1.451 113 I CB -0.176 37.666 38.000 -0.263 0.000 1.093 113 I HN 0.090 nan 8.210 nan 0.000 0.430 114 A N -0.019 122.966 122.820 0.275 0.000 1.948 114 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 114 A C 2.211 179.935 177.584 0.232 0.000 1.177 114 A CA 1.789 54.041 52.037 0.359 0.000 0.636 114 A CB -0.543 18.543 19.000 0.143 0.000 0.815 114 A HN 0.432 nan 8.150 nan 0.000 0.449 115 E N -0.333 119.945 120.200 0.130 0.000 2.072 115 E HA -0.086 4.264 4.350 -0.001 0.000 0.190 115 E C 2.254 178.924 176.600 0.116 0.000 0.982 115 E CA 1.255 57.699 56.400 0.074 0.000 0.803 115 E CB -0.533 29.201 29.700 0.057 0.000 0.755 115 E HN 0.403 nan 8.360 nan 0.000 0.453 116 V N 1.754 121.771 119.914 0.172 0.000 2.343 116 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 116 V C 2.480 178.797 176.094 0.372 0.000 1.051 116 V CA 1.785 64.236 62.300 0.251 0.000 1.036 116 V CB -0.863 31.120 31.823 0.266 0.000 0.654 116 V HN 0.234 nan 8.190 nan 0.000 0.451 117 A N -0.187 122.839 122.820 0.343 0.000 1.908 117 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 117 A C 2.363 180.201 177.584 0.423 0.000 1.181 117 A CA 2.191 54.479 52.037 0.418 0.000 0.627 117 A CB -0.545 18.738 19.000 0.472 0.000 0.818 117 A HN 0.504 nan 8.150 nan 0.000 0.445 118 K N -0.081 120.424 120.400 0.175 0.000 2.063 118 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 118 K C 1.874 178.513 176.600 0.065 0.000 1.048 118 K CA 1.646 57.868 56.287 -0.108 0.000 0.928 118 K CB -0.358 31.931 32.500 -0.352 0.000 0.713 118 K HN 0.528 nan 8.250 nan 0.000 0.442 119 L N -0.204 121.081 121.223 0.102 0.000 2.056 119 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 119 L C 2.412 179.315 176.870 0.055 0.000 1.078 119 L CA 1.134 56.004 54.840 0.050 0.000 0.749 119 L CB -0.479 41.580 42.059 -0.000 0.000 0.901 119 L HN 0.091 nan 8.230 nan 0.000 0.433 120 F N 0.201 120.205 119.950 0.090 0.000 2.113 120 F HA -0.182 4.344 4.527 -0.001 0.000 0.297 120 F C 2.642 178.512 175.800 0.117 0.000 1.103 120 F CA 1.352 59.410 58.000 0.095 0.000 1.248 120 F CB -0.549 38.526 39.000 0.125 0.000 0.999 120 F HN -0.013 nan 8.300 nan 0.000 0.475 121 A N -0.470 122.563 122.820 0.355 0.000 1.933 121 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 121 A C 1.836 179.611 177.584 0.318 0.000 1.175 121 A CA 2.140 54.350 52.037 0.289 0.000 0.628 121 A CB -1.033 18.177 19.000 0.350 0.000 0.814 121 A HN 0.387 nan 8.150 nan 0.000 0.444 122 D N -0.280 120.271 120.400 0.252 0.000 2.178 122 D HA -0.003 4.636 4.640 -0.001 0.000 0.201 122 D C 1.840 178.290 176.300 0.250 0.000 0.980 122 D CA 1.323 55.459 54.000 0.226 0.000 0.842 122 D CB -0.145 40.682 40.800 0.046 0.000 0.948 122 D HN 0.356 nan 8.370 nan 0.000 0.472 123 A N -1.062 121.852 122.820 0.157 0.000 2.167 123 A HA 0.400 4.719 4.320 -0.001 0.000 0.214 123 A C 1.876 179.559 177.584 0.165 0.000 1.151 123 A CA 1.225 53.323 52.037 0.102 0.000 0.735 123 A CB -0.259 18.722 19.000 -0.031 0.000 0.802 123 A HN 0.449 nan 8.150 nan 0.000 0.467 124 G N -2.418 106.470 108.800 0.147 0.000 2.168 124 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.197 124 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.197 124 G C -0.143 174.683 174.900 -0.123 0.000 0.997 124 G CA 0.039 45.055 45.100 -0.140 0.000 0.658 124 G HN 0.313 nan 8.290 nan 0.000 0.513 125 L N 0.929 122.170 121.223 0.031 0.000 2.379 125 L HA 0.661 5.000 4.340 -0.001 0.000 0.269 125 L C 0.849 177.776 176.870 0.094 0.000 1.084 125 L CA -0.820 54.082 54.840 0.103 0.000 0.802 125 L CB 1.848 44.062 42.059 0.258 0.000 1.175 125 L HN -0.041 nan 8.230 nan 0.000 0.448 126 V N 1.786 121.752 119.914 0.086 0.000 2.389 126 V HA 0.100 4.219 4.120 -0.001 0.000 0.264 126 V C 0.072 176.230 176.094 0.107 0.000 1.049 126 V CA -0.448 61.906 62.300 0.091 0.000 0.932 126 V CB 0.878 32.739 31.823 0.064 0.000 1.011 126 V HN 0.808 nan 8.190 nan 0.000 0.475 127 C N 7.778 127.154 119.300 0.127 0.000 2.388 127 C HA 0.675 5.134 4.460 -0.001 0.000 0.362 127 C C -0.014 174.994 174.990 0.030 0.000 1.266 127 C CA -0.581 58.484 59.018 0.079 0.000 2.028 127 C CB -0.751 27.083 27.740 0.157 0.000 2.440 127 C HN 0.791 nan 8.230 nan 0.000 0.547 128 I N 5.898 126.439 120.570 -0.048 0.000 2.447 128 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 128 I C 0.319 176.352 176.117 -0.141 0.000 1.023 128 I CA -0.070 61.180 61.300 -0.082 0.000 1.083 128 I CB 1.965 39.912 38.000 -0.088 0.000 1.245 128 I HN 0.688 nan 8.210 nan 0.000 0.434 129 T N 1.292 115.714 114.554 -0.221 0.000 2.867 129 T HA 0.581 4.931 4.350 -0.001 0.000 0.282 129 T C 0.080 174.606 174.700 -0.291 0.000 1.000 129 T CA -0.764 61.142 62.100 -0.324 0.000 1.042 129 T CB 1.493 69.861 68.868 -0.833 0.000 0.973 129 T HN 0.580 nan 8.240 nan 0.000 0.465 130 S N 1.954 117.607 115.700 -0.079 0.000 2.158 130 S HA 0.518 4.987 4.470 -0.001 0.000 0.160 130 S C -0.811 173.793 174.600 0.007 0.000 1.693 130 S CA -0.897 57.257 58.200 -0.078 0.000 1.251 130 S CB -0.648 62.495 63.200 -0.097 0.000 1.153 130 S HN 0.649 nan 8.310 nan 0.000 0.439 131 F N 0.605 120.375 119.950 -0.299 0.000 2.470 131 F HA 0.542 5.070 4.527 0.002 0.000 0.329 131 F C 1.636 177.413 175.800 -0.039 0.000 1.072 131 F CA -1.422 56.489 58.000 -0.149 0.000 0.989 131 F CB 1.048 39.959 39.000 -0.148 0.000 1.193 131 F HN 0.227 nan 8.300 nan 0.000 0.481 132 I N 0.820 121.484 120.570 0.157 0.000 2.208 132 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 132 I C 0.997 177.294 176.117 0.300 0.000 1.097 132 I CA 1.114 62.506 61.300 0.152 0.000 1.363 132 I CB -0.512 37.517 38.000 0.047 0.000 1.051 132 I HN 0.758 nan 8.210 nan 0.000 0.413 133 S N 0.221 116.115 115.700 0.322 0.000 3.292 133 S HA -0.120 4.349 4.470 -0.001 0.000 0.360 133 S C -1.251 173.430 174.600 0.135 0.000 0.930 133 S CA 0.366 58.761 58.200 0.324 0.000 1.317 133 S CB -1.611 61.965 63.200 0.627 0.000 0.920 133 S HN 0.390 nan 8.310 nan 0.000 0.540 134 P HA 0.055 nan 4.420 nan 0.000 0.237 134 P C -0.283 176.691 177.300 -0.543 0.000 1.178 134 P CA 0.803 63.692 63.100 -0.352 0.000 0.766 134 P CB -0.112 31.304 31.700 -0.473 0.000 0.876 135 Y N -0.399 119.868 120.300 -0.056 0.000 2.334 135 Y HA 0.257 4.806 4.550 -0.002 0.000 0.336 135 Y C 2.007 177.841 175.900 -0.111 0.000 0.960 135 Y CA -0.865 57.182 58.100 -0.089 0.000 1.164 135 Y CB 0.258 38.697 38.460 -0.034 0.000 1.155 135 Y HN -0.300 nan 8.280 nan 0.000 0.478 136 T N 0.646 115.207 114.554 0.011 0.000 2.620 136 T HA -0.350 3.999 4.350 -0.001 0.000 0.267 136 T C 1.820 176.491 174.700 -0.048 0.000 1.044 136 T CA 2.312 64.379 62.100 -0.057 0.000 1.161 136 T CB -0.067 68.760 68.868 -0.068 0.000 0.862 136 T HN 0.773 nan 8.240 nan 0.000 0.438 137 Q N 0.304 120.091 119.800 -0.021 0.000 2.167 137 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 137 Q C 1.537 177.501 176.000 -0.060 0.000 0.970 137 Q CA 1.500 57.272 55.803 -0.051 0.000 0.855 137 Q CB 0.011 28.716 28.738 -0.054 0.000 0.911 137 Q HN 0.481 nan 8.270 nan 0.000 0.438 138 D N -0.070 120.324 120.400 -0.010 0.000 2.137 138 D HA -0.080 4.559 4.640 -0.001 0.000 0.202 138 D C 1.860 178.069 176.300 -0.152 0.000 0.970 138 D CA 0.787 54.770 54.000 -0.029 0.000 0.837 138 D CB -0.160 40.695 40.800 0.092 0.000 0.981 138 D HN 0.257 nan 8.370 nan 0.000 0.475 139 R N 0.764 121.166 120.500 -0.164 0.000 2.083 139 R HA -0.049 4.290 4.340 -0.001 0.000 0.237 139 R C 2.004 178.070 176.300 -0.389 0.000 1.137 139 R CA 1.162 57.049 56.100 -0.355 0.000 0.951 139 R CB -0.409 29.762 30.300 -0.214 0.000 0.851 139 R HN 0.339 nan 8.270 nan 0.000 0.434 140 N N 0.566 119.115 118.700 -0.251 0.000 2.166 140 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 140 N C 1.632 176.965 175.510 -0.295 0.000 1.019 140 N CA 1.143 54.043 53.050 -0.250 0.000 0.856 140 N CB -0.244 38.149 38.487 -0.157 0.000 0.993 140 N HN 0.223 nan 8.380 nan 0.000 0.426 141 N N 1.346 119.900 118.700 -0.244 0.000 2.069 141 N HA -0.139 4.600 4.740 -0.001 0.000 0.191 141 N C 1.666 177.001 175.510 -0.292 0.000 1.031 141 N CA 1.565 54.485 53.050 -0.217 0.000 0.852 141 N CB -0.172 38.229 38.487 -0.144 0.000 1.018 141 N HN 0.212 nan 8.380 nan 0.000 0.423 142 A N 0.651 123.225 122.820 -0.409 0.000 1.933 142 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 142 A C 2.241 179.393 177.584 -0.719 0.000 1.175 142 A CA 1.509 53.258 52.037 -0.480 0.000 0.628 142 A CB -0.754 17.776 19.000 -0.784 0.000 0.814 142 A HN 0.432 nan 8.150 nan 0.000 0.444 143 R N -0.486 119.301 120.500 -1.189 0.000 2.080 143 R HA -0.207 4.132 4.340 -0.001 0.000 0.236 143 R C 2.340 178.276 176.300 -0.607 0.000 1.137 143 R CA 2.038 57.257 56.100 -1.469 0.000 0.943 143 R CB -0.365 29.332 30.300 -1.004 0.000 0.846 143 R HN 0.671 nan 8.270 nan 0.000 0.431 144 Q N 0.156 119.723 119.800 -0.388 0.000 2.124 144 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 144 Q C 2.215 178.115 176.000 -0.168 0.000 0.977 144 Q CA 1.741 57.410 55.803 -0.223 0.000 0.850 144 Q CB -0.103 28.528 28.738 -0.178 0.000 0.901 144 Q HN 0.426 nan 8.270 nan 0.000 0.429 145 I N -0.044 120.425 120.570 -0.169 0.000 2.194 145 I HA -0.352 3.817 4.170 -0.001 0.000 0.246 145 I C 1.878 177.897 176.117 -0.162 0.000 1.093 145 I CA 1.539 62.754 61.300 -0.143 0.000 1.355 145 I CB -0.181 37.742 38.000 -0.129 0.000 1.046 145 I HN 0.287 nan 8.210 nan 0.000 0.413 146 H N 0.114 119.083 119.070 -0.167 0.000 2.333 146 H HA -0.094 4.461 4.556 -0.001 0.000 0.302 146 H C 2.185 177.472 175.328 -0.069 0.000 1.075 146 H CA 1.297 57.303 56.048 -0.071 0.000 1.348 146 H CB -0.057 29.694 29.762 -0.019 0.000 1.393 146 H HN 0.314 nan 8.280 nan 0.000 0.509 147 E N -0.176 120.018 120.200 -0.011 0.000 2.058 147 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 147 E C 2.555 179.128 176.600 -0.045 0.000 0.997 147 E CA 0.837 57.216 56.400 -0.036 0.000 0.801 147 E CB -0.347 29.307 29.700 -0.076 0.000 0.746 147 E HN 0.580 nan 8.360 nan 0.000 0.450 148 G N 1.231 109.990 108.800 -0.068 0.000 2.503 148 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.221 148 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.221 148 G C 1.430 176.292 174.900 -0.063 0.000 1.131 148 G CA 1.035 46.093 45.100 -0.071 0.000 0.756 148 G HN 0.367 nan 8.290 nan 0.000 0.572 149 A N -0.687 122.099 122.820 -0.057 0.000 2.379 149 A HA 0.566 4.885 4.320 -0.001 0.000 0.236 149 A C 1.406 178.981 177.584 -0.016 0.000 1.272 149 A CA 1.229 53.239 52.037 -0.045 0.000 0.886 149 A CB -0.220 18.749 19.000 -0.053 0.000 0.962 149 A HN 1.133 nan 8.150 nan 0.000 0.504 150 S N -1.430 114.267 115.700 -0.004 0.000 3.682 150 S HA -0.144 4.325 4.470 -0.001 0.000 0.354 150 S C -0.188 174.455 174.600 0.070 0.000 1.034 150 S CA 0.762 58.973 58.200 0.018 0.000 1.084 150 S CB -2.002 61.197 63.200 -0.002 0.000 0.903 150 S HN 0.510 nan 8.310 nan 0.000 0.470 151 L N 1.360 122.647 121.223 0.107 0.000 2.322 151 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 151 L C -2.034 174.918 176.870 0.136 0.000 1.014 151 L CA -2.542 52.412 54.840 0.189 0.000 0.815 151 L CB 1.504 43.724 42.059 0.268 0.000 1.247 151 L HN 0.067 nan 8.230 nan 0.000 0.421 152 P HA 0.055 nan 4.420 nan 0.000 0.268 152 P C -1.254 175.798 177.300 -0.412 0.000 1.204 152 P CA 0.192 63.166 63.100 -0.210 0.000 0.768 152 P CB 0.292 31.908 31.700 -0.141 0.000 0.842 153 F N 4.386 123.849 119.950 -0.812 0.000 2.562 153 F HA 0.557 5.083 4.527 -0.002 0.000 0.319 153 F C -1.705 173.663 175.800 -0.721 0.000 1.154 153 F CA -0.957 56.636 58.000 -0.680 0.000 0.931 153 F CB 0.924 39.674 39.000 -0.416 0.000 1.198 153 F HN 0.101 nan 8.300 nan 0.000 0.444 154 F N 4.656 124.324 119.950 -0.470 0.000 2.403 154 F HA 0.344 4.870 4.527 -0.002 0.000 0.355 154 F C 0.028 175.590 175.800 -0.397 0.000 1.119 154 F CA -0.812 57.023 58.000 -0.275 0.000 1.007 154 F CB 1.442 40.358 39.000 -0.140 0.000 1.194 154 F HN 0.441 nan 8.300 nan 0.000 0.443 155 E N 3.040 123.197 120.200 -0.071 0.000 2.223 155 E HA 0.425 4.774 4.350 -0.001 0.000 0.282 155 E C -1.259 175.424 176.600 0.138 0.000 1.046 155 E CA -0.339 56.084 56.400 0.039 0.000 0.857 155 E CB 1.237 31.026 29.700 0.149 0.000 1.055 155 E HN 0.459 nan 8.360 nan 0.000 0.409 156 V N 6.650 126.666 119.914 0.171 0.000 2.349 156 V HA 0.148 4.267 4.120 -0.001 0.000 0.284 156 V C -0.483 175.773 176.094 0.270 0.000 1.014 156 V CA -0.790 61.611 62.300 0.167 0.000 0.826 156 V CB 0.713 32.584 31.823 0.080 0.000 1.009 156 V HN 0.573 nan 8.190 nan 0.000 0.431 157 F N 6.536 126.543 119.950 0.095 0.000 2.466 157 F HA 0.401 4.927 4.527 -0.002 0.000 0.363 157 F C 0.220 176.059 175.800 0.065 0.000 1.109 157 F CA -0.790 57.278 58.000 0.113 0.000 1.161 157 F CB 1.004 40.077 39.000 0.121 0.000 1.117 157 F HN 0.257 nan 8.300 nan 0.000 0.539 158 V N 6.552 126.570 119.914 0.174 0.000 2.313 158 V HA 0.091 4.210 4.120 -0.001 0.000 0.252 158 V C -0.179 175.743 176.094 -0.286 0.000 1.112 158 V CA -0.463 61.791 62.300 -0.077 0.000 0.984 158 V CB 0.370 32.190 31.823 -0.005 0.000 1.157 158 V HN 0.561 nan 8.190 nan 0.000 0.493 159 D N 4.526 124.565 120.400 -0.602 0.000 2.412 159 D HA 0.604 5.243 4.640 -0.001 0.000 0.224 159 D C -0.143 175.953 176.300 -0.341 0.000 1.093 159 D CA -0.026 53.517 54.000 -0.762 0.000 0.850 159 D CB 1.566 41.605 40.800 -1.268 0.000 1.046 159 D HN 0.604 nan 8.370 nan 0.000 0.507 160 A N 4.550 127.243 122.820 -0.212 0.000 2.365 160 A HA 0.732 5.051 4.320 -0.001 0.000 0.318 160 A C -2.547 174.974 177.584 -0.104 0.000 1.091 160 A CA -1.369 50.576 52.037 -0.152 0.000 0.763 160 A CB 1.311 20.224 19.000 -0.145 0.000 1.248 160 A HN 0.430 nan 8.150 nan 0.000 0.442 161 P HA 0.070 nan 4.420 nan 0.000 0.270 161 P C 0.932 178.190 177.300 -0.071 0.000 1.223 161 P CA -0.383 62.705 63.100 -0.021 0.000 0.785 161 P CB 0.643 32.370 31.700 0.046 0.000 0.923 162 L N 2.089 123.322 121.223 0.017 0.000 2.079 162 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 162 L C 2.541 179.350 176.870 -0.101 0.000 1.081 162 L CA 1.913 56.749 54.840 -0.007 0.000 0.752 162 L CB -1.397 40.712 42.059 0.083 0.000 0.896 162 L HN 0.543 nan 8.230 nan 0.000 0.433 163 H N -2.301 116.713 119.070 -0.094 0.000 2.495 163 H HA 0.006 4.561 4.556 -0.002 0.000 0.287 163 H C 1.921 177.161 175.328 -0.147 0.000 1.033 163 H CA 1.499 57.474 56.048 -0.121 0.000 1.307 163 H CB -0.792 28.928 29.762 -0.071 0.000 1.401 163 H HN 0.303 nan 8.280 nan 0.000 0.555 164 V N 1.126 120.588 119.914 -0.753 0.000 2.379 164 V HA -0.243 3.877 4.120 -0.001 0.000 0.245 164 V C 3.089 178.985 176.094 -0.329 0.000 1.044 164 V CA 1.491 63.483 62.300 -0.514 0.000 1.036 164 V CB -0.881 30.677 31.823 -0.441 0.000 0.664 164 V HN 0.495 nan 8.190 nan 0.000 0.453 165 C N -0.086 119.023 119.300 -0.319 0.000 2.413 165 C HA -0.185 4.274 4.460 -0.001 0.000 0.276 165 C C 2.743 177.368 174.990 -0.609 0.000 1.236 165 C CA 1.364 60.191 59.018 -0.318 0.000 1.735 165 C CB -0.911 26.713 27.740 -0.194 0.000 2.031 165 C HN 0.648 nan 8.230 nan 0.000 0.474 166 E N 0.089 119.766 120.200 -0.872 0.000 2.338 166 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 166 E C 2.363 178.744 176.600 -0.364 0.000 1.007 166 E CA 0.576 56.444 56.400 -0.887 0.000 0.849 166 E CB -0.136 29.203 29.700 -0.602 0.000 0.774 166 E HN 0.640 nan 8.360 nan 0.000 0.506 167 Q N 0.720 120.359 119.800 -0.269 0.000 2.061 167 Q HA -0.130 4.210 4.340 -0.001 0.000 0.195 167 Q C 1.979 177.908 176.000 -0.118 0.000 0.967 167 Q CA 0.963 56.675 55.803 -0.152 0.000 0.829 167 Q CB 0.001 28.658 28.738 -0.135 0.000 0.900 167 Q HN 0.194 nan 8.270 nan 0.000 0.450 168 R N 1.003 121.427 120.500 -0.127 0.000 2.080 168 R HA -0.144 4.195 4.340 -0.001 0.000 0.236 168 R C 0.641 176.916 176.300 -0.043 0.000 1.137 168 R CA 1.078 57.132 56.100 -0.077 0.000 0.943 168 R CB -0.496 29.762 30.300 -0.070 0.000 0.846 168 R HN 0.299 nan 8.270 nan 0.000 0.431 169 D N 0.215 120.598 120.400 -0.028 0.000 2.781 169 D HA -0.117 4.523 4.640 -0.001 0.000 0.221 169 D C 0.972 177.297 176.300 0.041 0.000 1.224 169 D CA 0.685 54.725 54.000 0.067 0.000 0.625 169 D CB -0.334 40.498 40.800 0.054 0.000 0.987 169 D HN 0.213 nan 8.370 nan 0.000 0.402 170 V N -1.428 118.506 119.914 0.033 0.000 2.546 170 V HA -0.202 3.917 4.120 -0.001 0.000 0.254 170 V C 1.810 177.908 176.094 0.006 0.000 1.076 170 V CA 1.836 64.142 62.300 0.010 0.000 1.087 170 V CB -0.302 31.523 31.823 0.004 0.000 0.674 170 V HN 0.343 nan 8.190 nan 0.000 0.470 171 K N 0.161 120.570 120.400 0.014 0.000 2.374 171 K HA 0.432 4.752 4.320 -0.001 0.000 0.202 171 K C 1.339 177.926 176.600 -0.023 0.000 1.040 171 K CA 0.471 56.755 56.287 -0.005 0.000 1.085 171 K CB 0.808 33.305 32.500 -0.004 0.000 0.873 171 K HN 0.698 nan 8.250 nan 0.000 0.539 172 G N 1.775 110.565 108.800 -0.017 0.000 2.155 172 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.257 172 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.257 172 G C 0.704 175.545 174.900 -0.100 0.000 0.983 172 G CA 0.282 45.358 45.100 -0.039 0.000 0.676 172 G HN 0.241 nan 8.290 nan 0.000 0.528 173 L N -1.684 119.448 121.223 -0.152 0.000 2.109 173 L HA 0.061 4.401 4.340 -0.001 0.000 0.207 173 L C 2.543 179.018 176.870 -0.660 0.000 1.086 173 L CA 1.247 55.850 54.840 -0.396 0.000 0.760 173 L CB -0.362 41.444 42.059 -0.421 0.000 0.910 173 L HN 0.313 nan 8.230 nan 0.000 0.437 174 Y N 0.169 120.205 120.300 -0.440 0.000 2.242 174 Y HA -0.248 4.302 4.550 0.001 0.000 0.291 174 Y C 2.687 178.427 175.900 -0.267 0.000 1.137 174 Y CA 1.458 59.319 58.100 -0.398 0.000 1.181 174 Y CB -0.202 38.138 38.460 -0.200 0.000 0.989 174 Y HN 0.062 nan 8.280 nan 0.000 0.527 175 K N 0.753 121.127 120.400 -0.044 0.000 2.032 175 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 175 K C 1.923 178.467 176.600 -0.094 0.000 1.048 175 K CA 1.724 57.980 56.287 -0.052 0.000 0.927 175 K CB -0.063 32.414 32.500 -0.039 0.000 0.712 175 K HN 0.177 nan 8.250 nan 0.000 0.441 176 K N -0.036 120.279 120.400 -0.143 0.000 2.057 176 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 176 K C 2.205 178.706 176.600 -0.166 0.000 1.049 176 K CA 1.190 57.391 56.287 -0.142 0.000 0.931 176 K CB -0.174 32.233 32.500 -0.154 0.000 0.714 176 K HN 0.221 nan 8.250 nan 0.000 0.440 177 A N 1.921 124.570 122.820 -0.285 0.000 1.877 177 A HA -0.170 4.149 4.320 -0.001 0.000 0.216 177 A C 2.074 179.594 177.584 -0.107 0.000 1.186 177 A CA 1.282 53.163 52.037 -0.261 0.000 0.620 177 A CB -0.328 18.341 19.000 -0.551 0.000 0.822 177 A HN 0.126 nan 8.150 nan 0.000 0.443 178 R N -0.303 120.149 120.500 -0.079 0.000 2.120 178 R HA -0.048 4.291 4.340 -0.001 0.000 0.234 178 R C 1.867 178.154 176.300 -0.021 0.000 1.123 178 R CA 1.264 57.352 56.100 -0.021 0.000 0.975 178 R CB -1.038 29.261 30.300 -0.002 0.000 0.866 178 R HN 0.515 nan 8.270 nan 0.000 0.446 179 A N -0.280 122.518 122.820 -0.037 0.000 2.337 179 A HA 0.350 4.669 4.320 -0.001 0.000 0.227 179 A C 1.200 178.770 177.584 -0.024 0.000 1.259 179 A CA 0.596 52.617 52.037 -0.028 0.000 0.870 179 A CB -0.068 18.912 19.000 -0.033 0.000 0.927 179 A HN 0.372 nan 8.150 nan 0.000 0.497 180 G N -0.311 108.475 108.800 -0.024 0.000 2.153 180 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.252 180 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.252 180 G C 0.507 175.397 174.900 -0.018 0.000 0.994 180 G CA 0.763 45.855 45.100 -0.013 0.000 0.698 180 G HN 0.634 nan 8.290 nan 0.000 0.521 181 E N -0.858 119.321 120.200 -0.036 0.000 2.276 181 E HA 0.266 4.615 4.350 -0.001 0.000 0.193 181 E C 0.922 177.500 176.600 -0.037 0.000 0.983 181 E CA 0.444 56.823 56.400 -0.036 0.000 0.861 181 E CB 0.513 30.185 29.700 -0.047 0.000 0.817 181 E HN 0.635 nan 8.360 nan 0.000 0.485 182 I N 2.463 123.000 120.570 -0.056 0.000 2.418 182 I HA 0.177 4.346 4.170 -0.001 0.000 0.287 182 I C -0.285 175.836 176.117 0.007 0.000 1.008 182 I CA -0.967 60.312 61.300 -0.034 0.000 1.104 182 I CB 1.567 39.520 38.000 -0.077 0.000 1.264 182 I HN -0.086 nan 8.210 nan 0.000 0.438 183 K N 3.982 124.402 120.400 0.032 0.000 2.087 183 K HA 0.689 5.008 4.320 -0.001 0.000 0.255 183 K C 0.800 177.444 176.600 0.073 0.000 0.988 183 K CA -0.186 56.132 56.287 0.053 0.000 0.915 183 K CB 1.190 33.719 32.500 0.049 0.000 1.043 183 K HN 0.752 nan 8.250 nan 0.000 0.457 184 G N 1.011 109.860 108.800 0.081 0.000 2.225 184 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.267 184 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.267 184 G C -0.509 174.419 174.900 0.046 0.000 1.024 184 G CA 0.130 45.275 45.100 0.076 0.000 0.784 184 G HN 0.595 nan 8.290 nan 0.000 0.507 185 F N 2.363 122.267 119.950 -0.077 0.000 2.504 185 F HA 0.458 4.985 4.527 0.000 0.000 0.369 185 F C 1.369 177.117 175.800 -0.087 0.000 1.082 185 F CA 0.288 58.199 58.000 -0.148 0.000 1.216 185 F CB 0.616 39.492 39.000 -0.207 0.000 1.108 185 F HN 0.094 nan 8.300 nan 0.000 0.554 186 T N 5.436 119.594 114.554 -0.661 0.000 2.891 186 T HA 0.277 4.626 4.350 -0.001 0.000 0.296 186 T C 1.099 175.749 174.700 -0.084 0.000 1.025 186 T CA 1.320 63.220 62.100 -0.334 0.000 1.149 186 T CB 0.044 68.662 68.868 -0.417 0.000 1.007 186 T HN 1.106 nan 8.240 nan 0.000 0.528 187 G N 2.560 111.403 108.800 0.072 0.000 2.267 187 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.257 187 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.257 187 G C 0.783 175.801 174.900 0.196 0.000 0.998 187 G CA 0.390 45.588 45.100 0.164 0.000 0.620 187 G HN 0.613 nan 8.290 nan 0.000 0.529 188 I N -0.134 120.561 120.570 0.209 0.000 3.196 188 I HA 0.281 4.450 4.170 -0.001 0.000 0.248 188 I C 1.530 177.729 176.117 0.137 0.000 1.105 188 I CA 1.703 63.121 61.300 0.195 0.000 1.482 188 I CB -0.409 37.732 38.000 0.235 0.000 1.400 188 I HN 0.142 nan 8.210 nan 0.000 0.464 189 D N 0.037 120.515 120.400 0.130 0.000 2.563 189 D HA 0.207 4.847 4.640 -0.001 0.000 0.237 189 D C -0.317 176.037 176.300 0.091 0.000 1.282 189 D CA 0.246 54.306 54.000 0.100 0.000 0.816 189 D CB 0.739 41.594 40.800 0.092 0.000 1.066 189 D HN -0.048 nan 8.370 nan 0.000 0.501 190 S N -0.521 115.233 115.700 0.090 0.000 2.550 190 S HA 0.402 4.871 4.470 -0.001 0.000 0.270 190 S C -1.217 173.447 174.600 0.107 0.000 1.145 190 S CA -0.704 57.553 58.200 0.094 0.000 0.852 190 S CB 1.832 65.073 63.200 0.070 0.000 1.119 190 S HN 0.029 nan 8.310 nan 0.000 0.465 191 E N 1.066 121.353 120.200 0.146 0.000 2.301 191 E HA 0.396 4.745 4.350 -0.001 0.000 0.275 191 E C -1.566 175.124 176.600 0.150 0.000 1.030 191 E CA -0.190 56.303 56.400 0.156 0.000 0.852 191 E CB 0.715 30.511 29.700 0.160 0.000 1.060 191 E HN 0.467 nan 8.360 nan 0.000 0.401 192 Y N 1.949 122.264 120.300 0.026 0.000 2.328 192 Y HA 0.271 4.820 4.550 -0.001 0.000 0.333 192 Y C -0.794 175.110 175.900 0.007 0.000 0.958 192 Y CA -0.699 57.393 58.100 -0.015 0.000 1.167 192 Y CB 0.979 39.436 38.460 -0.005 0.000 1.151 192 Y HN 0.462 nan 8.280 nan 0.000 0.470 193 E N 6.574 126.424 120.200 -0.583 0.000 2.001 193 E HA 0.139 4.488 4.350 -0.001 0.000 0.279 193 E C -0.786 175.386 176.600 -0.713 0.000 1.045 193 E CA -0.690 55.457 56.400 -0.421 0.000 0.833 193 E CB 0.463 30.042 29.700 -0.202 0.000 1.077 193 E HN 0.526 nan 8.360 nan 0.000 0.397 194 K N 2.596 122.723 120.400 -0.453 0.000 2.401 194 K HA 0.225 4.545 4.320 -0.001 0.000 0.278 194 K C -2.420 173.918 176.600 -0.436 0.000 1.018 194 K CA -1.613 54.386 56.287 -0.481 0.000 0.981 194 K CB -0.126 32.282 32.500 -0.154 0.000 0.933 194 K HN 0.033 nan 8.250 nan 0.000 0.477 195 P HA -0.062 nan 4.420 nan 0.000 0.262 195 P C -0.452 176.774 177.300 -0.123 0.000 1.182 195 P CA 0.199 63.127 63.100 -0.287 0.000 0.761 195 P CB 0.595 32.146 31.700 -0.249 0.000 0.795 196 E N 2.180 122.345 120.200 -0.058 0.000 2.340 196 E HA 0.123 4.472 4.350 -0.001 0.000 0.194 196 E C 0.674 177.291 176.600 0.030 0.000 0.996 196 E CA 0.371 56.770 56.400 -0.002 0.000 0.869 196 E CB 0.268 29.962 29.700 -0.011 0.000 0.835 196 E HN 0.433 nan 8.360 nan 0.000 0.493 197 A N 1.996 124.833 122.820 0.029 0.000 2.992 197 A HA 0.254 4.573 4.320 -0.001 0.000 0.263 197 A C -2.462 175.165 177.584 0.072 0.000 0.928 197 A CA -0.931 51.135 52.037 0.048 0.000 1.061 197 A CB -0.060 18.959 19.000 0.031 0.000 1.173 197 A HN -0.004 nan 8.150 nan 0.000 0.482 198 P HA 0.333 nan 4.420 nan 0.000 0.276 198 P C 0.267 177.641 177.300 0.125 0.000 1.252 198 P CA -0.050 63.127 63.100 0.129 0.000 0.802 198 P CB 1.134 32.950 31.700 0.193 0.000 1.035 199 E N -0.618 119.662 120.200 0.133 0.000 2.204 199 E HA 0.009 4.358 4.350 -0.001 0.000 0.194 199 E C 0.284 176.940 176.600 0.094 0.000 0.989 199 E CA 0.997 57.474 56.400 0.128 0.000 0.824 199 E CB -0.166 29.645 29.700 0.185 0.000 0.756 199 E HN 0.220 nan 8.360 nan 0.000 0.477 200 L N -1.065 120.218 121.223 0.099 0.000 2.545 200 L HA 0.360 4.699 4.340 -0.001 0.000 0.258 200 L C -1.811 175.112 176.870 0.088 0.000 0.942 200 L CA -0.861 54.017 54.840 0.064 0.000 0.855 200 L CB 2.115 44.185 42.059 0.018 0.000 1.374 200 L HN -0.295 nan 8.230 nan 0.000 0.411 201 V N 5.367 125.309 119.914 0.046 0.000 2.378 201 V HA 0.502 4.621 4.120 -0.001 0.000 0.288 201 V C -0.695 175.354 176.094 -0.075 0.000 1.016 201 V CA -0.580 61.719 62.300 -0.002 0.000 0.840 201 V CB 1.420 33.245 31.823 0.002 0.000 0.994 201 V HN 0.493 nan 8.190 nan 0.000 0.431 202 L N 6.063 127.215 121.223 -0.119 0.000 2.255 202 L HA 0.468 4.807 4.340 -0.001 0.000 0.289 202 L C 0.456 177.217 176.870 -0.181 0.000 1.046 202 L CA -0.397 54.368 54.840 -0.125 0.000 0.816 202 L CB 1.126 43.125 42.059 -0.100 0.000 1.197 202 L HN 0.479 nan 8.230 nan 0.000 0.427 203 K N 2.671 122.983 120.400 -0.146 0.000 2.231 203 K HA 0.204 4.523 4.320 -0.001 0.000 0.275 203 K C 1.051 177.580 176.600 -0.118 0.000 1.105 203 K CA -0.043 56.156 56.287 -0.146 0.000 0.931 203 K CB 0.632 33.066 32.500 -0.110 0.000 1.296 203 K HN 0.643 nan 8.250 nan 0.000 0.446 204 T N -2.107 112.370 114.554 -0.129 0.000 3.100 204 T HA -0.064 4.285 4.350 -0.001 0.000 0.253 204 T C 0.910 175.552 174.700 -0.097 0.000 1.118 204 T CA 0.366 62.403 62.100 -0.106 0.000 1.058 204 T CB 0.066 68.870 68.868 -0.106 0.000 0.953 204 T HN 0.391 nan 8.240 nan 0.000 0.515 205 D N 1.868 122.206 120.400 -0.103 0.000 2.249 205 D HA -0.016 4.623 4.640 -0.001 0.000 0.205 205 D C 1.679 177.936 176.300 -0.071 0.000 0.962 205 D CA 0.605 54.548 54.000 -0.094 0.000 0.860 205 D CB -0.323 40.414 40.800 -0.103 0.000 0.955 205 D HN 0.515 nan 8.370 nan 0.000 0.505 206 S N -0.678 114.981 115.700 -0.067 0.000 2.502 206 S HA 0.169 4.638 4.470 -0.001 0.000 0.215 206 S C 0.792 175.361 174.600 -0.052 0.000 1.009 206 S CA -0.388 57.780 58.200 -0.053 0.000 0.908 206 S CB 0.386 63.557 63.200 -0.050 0.000 0.801 206 S HN 0.264 nan 8.310 nan 0.000 0.505 207 C N 3.215 122.478 119.300 -0.060 0.000 2.529 207 C HA 0.619 5.078 4.460 -0.001 0.000 0.329 207 C C -0.055 174.902 174.990 -0.055 0.000 1.194 207 C CA -1.417 57.567 59.018 -0.057 0.000 1.779 207 C CB 1.417 29.119 27.740 -0.064 0.000 2.322 207 C HN 0.569 nan 8.230 nan 0.000 0.500 208 D N 1.050 121.420 120.400 -0.049 0.000 2.312 208 D HA 0.173 4.812 4.640 -0.001 0.000 0.248 208 D C 1.040 177.311 176.300 -0.049 0.000 1.086 208 D CA -0.364 53.609 54.000 -0.045 0.000 0.948 208 D CB 1.031 41.810 40.800 -0.036 0.000 1.162 208 D HN 0.238 nan 8.370 nan 0.000 0.446 209 V N 2.161 122.048 119.914 -0.045 0.000 2.250 209 V HA -0.316 3.803 4.120 -0.001 0.000 0.250 209 V C 2.103 178.166 176.094 -0.051 0.000 1.060 209 V CA 2.134 64.405 62.300 -0.048 0.000 1.030 209 V CB -0.839 30.961 31.823 -0.039 0.000 0.643 209 V HN 0.607 nan 8.190 nan 0.000 0.445 210 N N -0.321 118.355 118.700 -0.041 0.000 2.244 210 N HA -0.151 4.588 4.740 -0.001 0.000 0.183 210 N C 1.689 177.161 175.510 -0.063 0.000 1.016 210 N CA 1.269 54.294 53.050 -0.042 0.000 0.866 210 N CB -0.542 37.935 38.487 -0.017 0.000 0.980 210 N HN 0.507 nan 8.380 nan 0.000 0.430 211 D N 0.790 121.155 120.400 -0.058 0.000 2.106 211 D HA -0.118 4.521 4.640 -0.001 0.000 0.191 211 D C 1.789 178.038 176.300 -0.086 0.000 0.997 211 D CA 0.870 54.830 54.000 -0.066 0.000 0.834 211 D CB -0.073 40.694 40.800 -0.056 0.000 0.956 211 D HN 0.173 nan 8.370 nan 0.000 0.448 212 C N -0.183 119.066 119.300 -0.085 0.000 2.466 212 C HA -0.042 4.418 4.460 -0.001 0.000 0.278 212 C C 2.942 177.861 174.990 -0.120 0.000 1.288 212 C CA 0.052 59.014 59.018 -0.094 0.000 1.722 212 C CB -0.863 26.827 27.740 -0.085 0.000 2.017 212 C HN 0.211 nan 8.230 nan 0.000 0.488 213 V N 0.589 120.426 119.914 -0.129 0.000 2.324 213 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 213 V C 2.482 178.413 176.094 -0.273 0.000 1.060 213 V CA 2.342 64.531 62.300 -0.184 0.000 1.042 213 V CB -0.792 30.936 31.823 -0.159 0.000 0.650 213 V HN 0.566 nan 8.190 nan 0.000 0.450 214 Q N -0.684 118.974 119.800 -0.237 0.000 2.224 214 Q HA -0.199 4.140 4.340 -0.001 0.000 0.203 214 Q C 2.276 178.154 176.000 -0.202 0.000 0.970 214 Q CA 1.517 57.169 55.803 -0.251 0.000 0.865 214 Q CB -0.131 28.509 28.738 -0.162 0.000 0.922 214 Q HN 0.689 nan 8.270 nan 0.000 0.445 215 Q N -1.196 118.509 119.800 -0.159 0.000 2.119 215 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 215 Q C 1.971 177.882 176.000 -0.149 0.000 0.972 215 Q CA 1.524 57.249 55.803 -0.129 0.000 0.847 215 Q CB 0.233 28.911 28.738 -0.099 0.000 0.903 215 Q HN 0.286 nan 8.270 nan 0.000 0.433 216 V N -0.089 119.719 119.914 -0.177 0.000 2.407 216 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 216 V C 2.247 178.192 176.094 -0.248 0.000 1.041 216 V CA 1.046 63.228 62.300 -0.196 0.000 1.040 216 V CB -0.446 31.272 31.823 -0.175 0.000 0.671 216 V HN 0.140 nan 8.190 nan 0.000 0.455 217 V N 0.125 119.856 119.914 -0.306 0.000 2.282 217 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 217 V C 2.611 178.566 176.094 -0.231 0.000 1.057 217 V CA 2.447 64.545 62.300 -0.336 0.000 1.032 217 V CB -0.625 30.876 31.823 -0.537 0.000 0.645 217 V HN 0.533 nan 8.190 nan 0.000 0.447 218 E N -0.166 119.914 120.200 -0.199 0.000 2.077 218 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 218 E C 1.925 178.440 176.600 -0.142 0.000 0.989 218 E CA 1.118 57.433 56.400 -0.142 0.000 0.800 218 E CB -0.489 29.142 29.700 -0.114 0.000 0.746 218 E HN 0.451 nan 8.360 nan 0.000 0.452 219 L N 0.054 121.175 121.223 -0.170 0.000 2.043 219 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 219 L C 1.919 178.616 176.870 -0.289 0.000 1.075 219 L CA 1.685 56.404 54.840 -0.201 0.000 0.752 219 L CB -0.319 41.606 42.059 -0.223 0.000 0.891 219 L HN 0.213 nan 8.230 nan 0.000 0.432 220 L N -0.163 120.868 121.223 -0.319 0.000 2.179 220 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 220 L C 2.037 178.801 176.870 -0.176 0.000 1.096 220 L CA 1.382 56.019 54.840 -0.339 0.000 0.779 220 L CB -0.716 41.165 42.059 -0.296 0.000 0.922 220 L HN 0.574 nan 8.230 nan 0.000 0.443 221 N N -0.688 117.937 118.700 -0.124 0.000 2.398 221 N HA -0.111 4.628 4.740 -0.001 0.000 0.188 221 N C 1.140 176.622 175.510 -0.047 0.000 1.122 221 N CA 0.154 53.166 53.050 -0.064 0.000 0.866 221 N CB 0.086 38.546 38.487 -0.045 0.000 0.970 221 N HN 0.414 nan 8.380 nan 0.000 0.462 222 E N 0.289 120.450 120.200 -0.066 0.000 2.435 222 E HA 0.105 4.455 4.350 -0.001 0.000 0.195 222 E C 0.898 177.496 176.600 -0.003 0.000 1.029 222 E CA 0.266 56.646 56.400 -0.033 0.000 0.865 222 E CB 0.349 30.026 29.700 -0.040 0.000 0.833 222 E HN 0.293 nan 8.360 nan 0.000 0.510 223 R N -0.630 119.865 120.500 -0.010 0.000 2.565 223 R HA 0.107 4.446 4.340 -0.001 0.000 0.347 223 R C 0.270 176.619 176.300 0.081 0.000 1.010 223 R CA 0.875 57.014 56.100 0.065 0.000 1.126 223 R CB -0.101 30.280 30.300 0.134 0.000 1.331 223 R HN 0.182 nan 8.270 nan 0.000 0.552 224 D N -0.185 120.240 120.400 0.042 0.000 3.090 224 D HA -0.230 4.410 4.640 -0.001 0.000 0.215 224 D C 1.106 177.439 176.300 0.055 0.000 1.140 224 D CA 1.129 55.159 54.000 0.050 0.000 0.937 224 D CB -2.269 38.572 40.800 0.068 0.000 1.108 224 D HN 0.260 nan 8.370 nan 0.000 0.420 225 I N -1.638 118.954 120.570 0.036 0.000 2.277 225 I HA 0.621 4.791 4.170 -0.001 0.000 0.243 225 I C 1.349 177.470 176.117 0.006 0.000 1.094 225 I CA 1.551 62.868 61.300 0.029 0.000 1.393 225 I CB -0.164 37.841 38.000 0.007 0.000 1.078 225 I HN 0.562 nan 8.210 nan 0.000 0.417 226 L N 0.822 122.037 121.223 -0.013 0.000 2.322 226 L HA 0.662 5.002 4.340 -0.001 0.000 0.281 226 L C -1.955 174.921 176.870 0.011 0.000 1.014 226 L CA -1.953 52.889 54.840 0.002 0.000 0.815 226 L CB 1.142 43.195 42.059 -0.010 0.000 1.247 226 L HN 0.102 nan 8.230 nan 0.000 0.421 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.117 63.100 0.028 0.000 0.800 227 P CB 0.000 31.723 31.700 0.038 0.000 0.726