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 1ohe_1_A DATA FIRST_RESID 42 DATA SEQUENCE RDPQDDVYLD ITDRLCFAIL YSRPKSASNV HYFSIDNELE YENFYADFGP DATA SEQUENCE LNLAMVYRYC CKINKKLKSI TMLRKKIVHF TGSDQRKQAN AAFLVGCYMV DATA SEQUENCE IYLGRTPEEA YRILIFGETS YIPFRDAAYG SCNFYITLLD CFHAVKKAMQ DATA SEQUENCE YGFLNFNSFN LDEYEHYEKA ENGDLNWIIP DRFIAFCGPH SRARLESGYH DATA SEQUENCE QHSPETYIQY FKNHNVTTII RLNKRMYDAK RFTDAGFDHH DLFFADGSTP DATA SEQUENCE TDAIVKEFLD ICENAEGAIA VHSKAGLGRT GTLIACYIMK HYRMTAAETI DATA SEQUENCE AWVRICRPGS VIGPQQQFLV MKQTNLWLEG DYFRQKLKG 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 42 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.298 176.300 -0.003 0.000 0.893 42 R CA 0.000 56.138 56.100 0.063 0.000 0.921 42 R CB 0.000 30.321 30.300 0.034 0.000 0.687 43 D N 0.057 120.416 120.400 -0.069 0.000 2.706 43 D HA 0.583 5.218 4.640 -0.008 0.000 0.227 43 D C -2.542 173.724 176.300 -0.057 0.000 1.233 43 D CA -0.276 53.692 54.000 -0.054 0.000 0.768 43 D CB 1.863 42.613 40.800 -0.084 0.000 1.490 43 D HN -0.069 nan 8.370 nan 0.000 0.458 44 P HA -0.190 nan 4.420 nan 0.000 0.234 44 P C 1.166 178.458 177.300 -0.014 0.000 1.162 44 P CA 1.081 64.189 63.100 0.013 0.000 0.759 44 P CB -0.015 31.694 31.700 0.015 0.000 0.813 45 Q N -0.655 119.107 119.800 -0.063 0.000 2.311 45 Q HA -0.048 4.287 4.340 -0.008 0.000 0.203 45 Q C 1.064 177.000 176.000 -0.107 0.000 0.954 45 Q CA 0.797 56.557 55.803 -0.071 0.000 0.885 45 Q CB -0.515 28.173 28.738 -0.082 0.000 0.963 45 Q HN 0.212 nan 8.270 nan 0.000 0.471 46 D N 1.327 121.609 120.400 -0.196 0.000 2.340 46 D HA 0.014 4.649 4.640 -0.008 0.000 0.220 46 D C -0.529 175.703 176.300 -0.113 0.000 1.039 46 D CA 0.191 54.012 54.000 -0.299 0.000 0.866 46 D CB 0.129 40.460 40.800 -0.782 0.000 0.913 46 D HN 0.262 nan 8.370 nan 0.000 0.523 47 D N 1.042 121.449 120.400 0.013 0.000 2.458 47 D HA 0.091 4.726 4.640 -0.008 0.000 0.243 47 D C -0.123 176.198 176.300 0.035 0.000 1.146 47 D CA 0.199 54.241 54.000 0.070 0.000 0.877 47 D CB 1.958 42.816 40.800 0.097 0.000 1.176 47 D HN -0.179 nan 8.370 nan 0.000 0.461 48 V N 3.672 123.551 119.914 -0.058 0.000 2.638 48 V HA 0.395 4.510 4.120 -0.008 0.000 0.306 48 V C -1.773 174.230 176.094 -0.152 0.000 1.052 48 V CA -0.688 61.599 62.300 -0.022 0.000 0.885 48 V CB 1.249 33.056 31.823 -0.026 0.000 0.999 48 V HN 0.411 nan 8.190 nan 0.000 0.424 49 Y N 6.436 126.739 120.300 0.005 0.000 2.334 49 Y HA 0.663 5.208 4.550 -0.008 0.000 0.336 49 Y C -0.049 175.894 175.900 0.071 0.000 0.960 49 Y CA -0.601 57.509 58.100 0.017 0.000 1.164 49 Y CB 1.786 40.266 38.460 0.032 0.000 1.155 49 Y HN 0.473 nan 8.280 nan 0.000 0.478 50 L N 4.839 126.181 121.223 0.198 0.000 2.319 50 L HA 0.383 4.718 4.340 -0.008 0.000 0.281 50 L C -0.937 176.062 176.870 0.214 0.000 1.005 50 L CA -1.134 53.846 54.840 0.232 0.000 0.828 50 L CB 1.192 43.424 42.059 0.288 0.000 1.227 50 L HN 0.609 nan 8.230 nan 0.000 0.415 51 D N 2.704 123.194 120.400 0.150 0.000 2.351 51 D HA 0.177 4.812 4.640 -0.008 0.000 0.251 51 D C 0.677 177.030 176.300 0.087 0.000 1.137 51 D CA -0.492 53.575 54.000 0.113 0.000 0.879 51 D CB 1.612 42.453 40.800 0.068 0.000 1.181 51 D HN 0.157 nan 8.370 nan 0.000 0.448 52 I N 0.750 121.390 120.570 0.116 0.000 2.685 52 I HA 0.029 4.194 4.170 -0.008 0.000 0.251 52 I C 1.387 177.551 176.117 0.078 0.000 1.102 52 I CA 0.855 62.219 61.300 0.107 0.000 1.442 52 I CB -1.227 36.872 38.000 0.165 0.000 1.194 52 I HN 0.677 nan 8.210 nan 0.000 0.448 53 T N -1.563 113.044 114.554 0.089 0.000 2.645 53 T HA 0.227 4.573 4.350 -0.008 0.000 0.273 53 T C 0.627 175.359 174.700 0.054 0.000 0.960 53 T CA -0.243 61.897 62.100 0.067 0.000 1.051 53 T CB 1.658 70.578 68.868 0.086 0.000 1.366 53 T HN 0.206 nan 8.240 nan 0.000 0.536 54 D N -0.547 119.878 120.400 0.042 0.000 2.347 54 D HA -0.013 4.622 4.640 -0.008 0.000 0.215 54 D C 1.483 177.806 176.300 0.038 0.000 0.976 54 D CA 0.366 54.386 54.000 0.033 0.000 0.884 54 D CB 0.105 40.918 40.800 0.022 0.000 0.915 54 D HN 0.520 nan 8.370 nan 0.000 0.526 55 R N -0.935 119.594 120.500 0.049 0.000 2.342 55 R HA 0.243 4.578 4.340 -0.008 0.000 0.204 55 R C 0.096 176.439 176.300 0.072 0.000 0.882 55 R CA -0.470 55.660 56.100 0.049 0.000 1.041 55 R CB 0.725 31.047 30.300 0.037 0.000 1.188 55 R HN 0.068 nan 8.270 nan 0.000 0.598 56 L N 0.846 122.125 121.223 0.093 0.000 2.295 56 L HA 0.395 4.730 4.340 -0.008 0.000 0.285 56 L C -0.939 176.023 176.870 0.153 0.000 1.035 56 L CA -0.540 54.377 54.840 0.128 0.000 0.806 56 L CB 1.590 43.727 42.059 0.130 0.000 1.214 56 L HN 0.046 nan 8.230 nan 0.000 0.426 57 C N 5.023 124.434 119.300 0.185 0.000 2.712 57 C HA 0.661 5.116 4.460 -0.008 0.000 0.308 57 C C -1.083 174.078 174.990 0.285 0.000 1.201 57 C CA -0.862 58.282 59.018 0.211 0.000 1.554 57 C CB 1.083 28.930 27.740 0.178 0.000 2.117 57 C HN 0.730 nan 8.230 nan 0.000 0.480 58 F N 4.480 124.483 119.950 0.089 0.000 2.467 58 F HA 0.761 5.283 4.527 -0.008 0.000 0.336 58 F C -0.116 175.657 175.800 -0.045 0.000 1.123 58 F CA -0.771 57.234 58.000 0.008 0.000 0.964 58 F CB 1.272 40.281 39.000 0.016 0.000 1.136 58 F HN 0.911 nan 8.300 nan 0.000 0.447 59 A N 7.163 129.592 122.820 -0.653 0.000 2.371 59 A HA 0.767 5.083 4.320 -0.008 0.000 0.311 59 A C -1.289 175.796 177.584 -0.831 0.000 1.068 59 A CA -0.657 50.915 52.037 -0.776 0.000 0.744 59 A CB 0.921 19.481 19.000 -0.733 0.000 1.239 59 A HN 0.701 nan 8.150 nan 0.000 0.435 60 I N 3.272 123.441 120.570 -0.669 0.000 2.359 60 I HA 0.282 4.447 4.170 -0.008 0.000 0.284 60 I C -0.963 175.003 176.117 -0.252 0.000 1.018 60 I CA -0.118 60.927 61.300 -0.425 0.000 1.173 60 I CB 0.954 38.783 38.000 -0.285 0.000 1.326 60 I HN 0.469 nan 8.210 nan 0.000 0.462 61 L N 6.335 127.430 121.223 -0.214 0.000 2.313 61 L HA 0.346 4.681 4.340 -0.008 0.000 0.283 61 L C -0.397 176.373 176.870 -0.166 0.000 1.013 61 L CA -0.576 54.189 54.840 -0.125 0.000 0.816 61 L CB 1.463 43.439 42.059 -0.138 0.000 1.236 61 L HN 0.524 nan 8.230 nan 0.000 0.419 62 Y N 0.514 120.771 120.300 -0.073 0.000 2.555 62 Y HA 0.165 4.710 4.550 -0.008 0.000 0.259 62 Y C 0.982 176.853 175.900 -0.048 0.000 1.179 62 Y CA -0.319 57.750 58.100 -0.051 0.000 1.230 62 Y CB 0.617 39.045 38.460 -0.054 0.000 1.146 62 Y HN 0.678 nan 8.280 nan 0.000 0.526 63 S N -1.334 114.392 115.700 0.042 0.000 2.790 63 S HA 0.485 4.950 4.470 -0.008 0.000 0.292 63 S C -0.851 173.700 174.600 -0.082 0.000 1.197 63 S CA -1.337 56.860 58.200 -0.005 0.000 0.851 63 S CB 1.433 64.637 63.200 0.007 0.000 1.217 63 S HN 0.063 nan 8.310 nan 0.000 0.526 64 R N 1.901 122.344 120.500 -0.094 0.000 2.446 64 R HA 0.333 4.668 4.340 -0.008 0.000 0.314 64 R C -2.578 173.567 176.300 -0.258 0.000 1.003 64 R CA -0.942 55.066 56.100 -0.154 0.000 1.018 64 R CB -0.603 29.633 30.300 -0.107 0.000 0.945 64 R HN 0.407 nan 8.270 nan 0.000 0.419 65 P HA -0.014 nan 4.420 nan 0.000 0.263 65 P C -1.105 175.803 177.300 -0.655 0.000 1.247 65 P CA 0.141 62.770 63.100 -0.784 0.000 0.876 65 P CB 0.427 31.333 31.700 -1.323 0.000 0.928 66 K N 3.040 123.200 120.400 -0.400 0.000 2.349 66 K HA 0.190 4.505 4.320 -0.008 0.000 0.288 66 K C 0.517 177.036 176.600 -0.136 0.000 1.058 66 K CA -0.219 55.945 56.287 -0.205 0.000 0.953 66 K CB 0.454 32.910 32.500 -0.074 0.000 0.997 66 K HN 0.487 nan 8.250 nan 0.000 0.477 67 S N 2.599 118.253 115.700 -0.076 0.000 2.655 67 S HA 0.695 5.160 4.470 -0.008 0.000 0.265 67 S C -0.262 174.414 174.600 0.125 0.000 1.240 67 S CA -0.742 57.519 58.200 0.102 0.000 0.986 67 S CB 1.576 64.812 63.200 0.061 0.000 0.985 67 S HN 0.670 nan 8.310 nan 0.000 0.562 68 A N 0.308 123.220 122.820 0.154 0.000 2.606 68 A HA 0.656 4.971 4.320 -0.008 0.000 0.293 68 A C 0.755 178.393 177.584 0.090 0.000 1.082 68 A CA -0.214 51.880 52.037 0.096 0.000 0.685 68 A CB 0.611 19.661 19.000 0.082 0.000 1.284 68 A HN 1.442 nan 8.150 nan 0.000 0.408 69 S N 0.651 116.387 115.700 0.060 0.000 2.399 69 S HA -0.159 4.306 4.470 -0.008 0.000 0.231 69 S C 0.848 175.482 174.600 0.056 0.000 1.022 69 S CA 1.681 59.913 58.200 0.054 0.000 0.983 69 S CB -0.408 62.813 63.200 0.036 0.000 0.803 69 S HN 1.108 nan 8.310 nan 0.000 0.480 70 N N 0.684 119.414 118.700 0.050 0.000 2.275 70 N HA 0.202 4.937 4.740 -0.008 0.000 0.236 70 N C -0.757 174.782 175.510 0.048 0.000 1.154 70 N CA -0.316 52.759 53.050 0.043 0.000 0.866 70 N CB 0.450 38.952 38.487 0.025 0.000 1.093 70 N HN 0.317 nan 8.380 nan 0.000 0.515 71 V N 1.069 121.025 119.914 0.069 0.000 2.531 71 V HA 0.260 4.375 4.120 -0.008 0.000 0.301 71 V C -1.226 174.936 176.094 0.114 0.000 1.034 71 V CA -0.854 61.469 62.300 0.038 0.000 0.865 71 V CB 1.479 33.287 31.823 -0.024 0.000 0.995 71 V HN 0.378 nan 8.190 nan 0.000 0.424 72 H N 4.160 123.230 119.070 -0.000 0.000 2.551 72 H HA 0.582 5.133 4.556 -0.008 0.000 0.321 72 H C -1.499 173.909 175.328 0.133 0.000 1.028 72 H CA -0.372 55.739 56.048 0.105 0.000 1.215 72 H CB 0.709 30.529 29.762 0.097 0.000 1.414 72 H HN 0.554 nan 8.280 nan 0.000 0.480 73 Y N 5.829 126.018 120.300 -0.185 0.000 2.323 73 Y HA 0.323 4.868 4.550 -0.008 0.000 0.331 73 Y C -0.543 175.394 175.900 0.062 0.000 1.092 73 Y CA -0.533 57.582 58.100 0.025 0.000 1.150 73 Y CB 0.917 39.377 38.460 0.000 0.000 1.200 73 Y HN 0.621 nan 8.280 nan 0.000 0.472 74 F N 0.158 120.298 119.950 0.317 0.000 2.641 74 F HA 0.751 5.273 4.527 -0.008 0.000 0.308 74 F C -1.175 174.614 175.800 -0.018 0.000 1.105 74 F CA -0.864 57.225 58.000 0.148 0.000 0.964 74 F CB 1.610 40.636 39.000 0.043 0.000 1.294 74 F HN 0.302 nan 8.300 nan 0.000 0.442 75 S N 1.988 117.479 115.700 -0.348 0.000 2.568 75 S HA 0.692 5.157 4.470 -0.008 0.000 0.293 75 S C -0.136 174.383 174.600 -0.136 0.000 1.089 75 S CA -0.554 57.276 58.200 -0.618 0.000 0.945 75 S CB 1.501 64.011 63.200 -1.150 0.000 1.077 75 S HN 0.915 nan 8.310 nan 0.000 0.485 76 I N 0.502 121.038 120.570 -0.057 0.000 4.154 76 I HA 0.515 4.680 4.170 -0.008 0.000 0.334 76 I C 0.920 177.071 176.117 0.055 0.000 1.371 76 I CA 0.108 61.451 61.300 0.071 0.000 1.110 76 I CB -0.147 37.938 38.000 0.143 0.000 1.085 76 I HN 0.347 nan 8.210 nan 0.000 0.398 77 D N 2.293 122.692 120.400 -0.001 0.000 2.190 77 D HA -0.201 4.435 4.640 -0.008 0.000 0.200 77 D C 1.133 177.454 176.300 0.034 0.000 0.992 77 D CA 1.732 55.741 54.000 0.016 0.000 0.854 77 D CB -0.354 40.424 40.800 -0.035 0.000 0.936 77 D HN 0.608 nan 8.370 nan 0.000 0.462 78 N N -0.778 117.937 118.700 0.024 0.000 2.187 78 N HA 0.088 4.823 4.740 -0.008 0.000 0.212 78 N C 1.084 176.624 175.510 0.050 0.000 1.152 78 N CA -0.108 52.964 53.050 0.037 0.000 0.872 78 N CB 1.080 39.585 38.487 0.031 0.000 1.025 78 N HN 0.124 nan 8.380 nan 0.000 0.514 79 E N 0.415 120.653 120.200 0.063 0.000 2.288 79 E HA 0.201 4.546 4.350 -0.008 0.000 0.200 79 E C -0.259 176.393 176.600 0.087 0.000 0.880 79 E CA 0.226 56.671 56.400 0.075 0.000 0.971 79 E CB 0.570 30.323 29.700 0.088 0.000 0.954 79 E HN 0.131 nan 8.360 nan 0.000 0.489 80 L N 2.964 124.250 121.223 0.106 0.000 2.426 80 L HA 0.401 4.736 4.340 -0.008 0.000 0.255 80 L C -0.961 175.988 176.870 0.132 0.000 1.080 80 L CA -0.284 54.631 54.840 0.125 0.000 0.960 80 L CB 1.118 43.267 42.059 0.150 0.000 1.326 80 L HN 0.034 nan 8.230 nan 0.000 0.441 81 E N 0.902 121.170 120.200 0.112 0.000 2.231 81 E HA 0.216 4.561 4.350 -0.008 0.000 0.277 81 E C -1.105 175.578 176.600 0.139 0.000 0.999 81 E CA -0.786 55.687 56.400 0.122 0.000 0.827 81 E CB 1.906 31.654 29.700 0.079 0.000 1.101 81 E HN 0.221 nan 8.360 nan 0.000 0.393 82 Y N 2.556 122.883 120.300 0.046 0.000 2.402 82 Y HA 0.022 4.568 4.550 -0.007 0.000 0.333 82 Y C -0.132 175.754 175.900 -0.023 0.000 1.076 82 Y CA -0.334 57.776 58.100 0.017 0.000 1.299 82 Y CB 0.694 39.173 38.460 0.032 0.000 1.197 82 Y HN 0.372 nan 8.280 nan 0.000 0.517 83 E N 5.736 125.592 120.200 -0.573 0.000 1.963 83 E HA 0.067 4.412 4.350 -0.008 0.000 0.274 83 E C -0.649 175.461 176.600 -0.817 0.000 1.061 83 E CA -0.366 55.721 56.400 -0.522 0.000 0.847 83 E CB -0.310 29.124 29.700 -0.442 0.000 1.083 83 E HN 0.739 nan 8.360 nan 0.000 0.402 84 N N 0.417 118.882 118.700 -0.393 0.000 2.482 84 N HA 0.126 4.861 4.740 -0.008 0.000 0.260 84 N C 0.070 175.403 175.510 -0.296 0.000 1.236 84 N CA -0.327 52.622 53.050 -0.168 0.000 0.938 84 N CB 0.653 39.237 38.487 0.163 0.000 1.128 84 N HN 0.143 nan 8.380 nan 0.000 0.448 85 F N -1.081 118.911 119.950 0.069 0.000 2.315 85 F HA 0.186 4.707 4.527 -0.009 0.000 0.284 85 F C 0.992 176.891 175.800 0.164 0.000 1.049 85 F CA 0.520 58.562 58.000 0.069 0.000 1.323 85 F CB -0.057 38.961 39.000 0.030 0.000 1.113 85 F HN 0.534 nan 8.300 nan 0.000 0.544 86 Y N -1.133 119.291 120.300 0.206 0.000 2.264 86 Y HA 0.554 5.099 4.550 -0.008 0.000 0.090 86 Y C 1.392 177.383 175.900 0.150 0.000 1.174 86 Y CA -0.206 57.970 58.100 0.126 0.000 1.723 86 Y CB -0.306 38.158 38.460 0.006 0.000 1.091 86 Y HN -0.287 nan 8.280 nan 0.000 0.216 87 A N 0.624 123.452 122.820 0.013 0.000 2.275 87 A HA 0.156 4.471 4.320 -0.008 0.000 0.212 87 A C -0.255 177.467 177.584 0.231 0.000 1.201 87 A CA 0.382 52.435 52.037 0.026 0.000 0.843 87 A CB -1.182 17.844 19.000 0.043 0.000 0.873 87 A HN 0.553 nan 8.150 nan 0.000 0.492 88 D N 0.053 120.593 120.400 0.233 0.000 2.424 88 D HA 0.157 4.793 4.640 -0.008 0.000 0.244 88 D C 0.214 176.629 176.300 0.192 0.000 1.134 88 D CA -0.088 54.000 54.000 0.147 0.000 0.881 88 D CB 0.422 41.340 40.800 0.197 0.000 1.191 88 D HN 0.450 nan 8.370 nan 0.000 0.445 89 F N -0.698 119.180 119.950 -0.119 0.000 2.746 89 F HA 0.568 5.091 4.527 -0.008 0.000 0.320 89 F C 0.574 175.914 175.800 -0.767 0.000 1.097 89 F CA -0.212 57.656 58.000 -0.221 0.000 1.195 89 F CB 0.783 39.779 39.000 -0.007 0.000 1.056 89 F HN 0.632 nan 8.300 nan 0.000 0.562 90 G N 0.392 108.313 108.800 -1.463 0.000 2.340 90 G HA2 0.408 4.363 3.960 -0.008 0.000 0.299 90 G HA3 0.408 4.363 3.960 -0.008 0.000 0.299 90 G C -3.392 170.598 174.900 -1.515 0.000 1.291 90 G CA -0.978 43.191 45.100 -1.552 0.000 0.841 90 G HN -0.137 nan 8.290 nan 0.000 0.500 91 P HA 0.427 nan 4.420 nan 0.000 0.276 91 P C 0.126 176.971 177.300 -0.758 0.000 1.252 91 P CA -0.407 61.612 63.100 -1.802 0.000 0.802 91 P CB 1.125 31.445 31.700 -2.300 0.000 1.035 92 L N 1.376 122.373 121.223 -0.376 0.000 2.467 92 L HA 0.059 4.394 4.340 -0.008 0.000 0.270 92 L C 1.504 178.496 176.870 0.203 0.000 1.205 92 L CA -0.221 54.715 54.840 0.160 0.000 0.828 92 L CB -0.341 41.913 42.059 0.325 0.000 1.101 92 L HN 0.535 nan 8.230 nan 0.000 0.479 93 N N 1.123 119.960 118.700 0.228 0.000 2.347 93 N HA 0.096 4.832 4.740 -0.008 0.000 0.253 93 N C 0.742 176.349 175.510 0.162 0.000 1.274 93 N CA -0.503 52.668 53.050 0.203 0.000 0.941 93 N CB 0.539 39.196 38.487 0.283 0.000 1.200 93 N HN 0.548 nan 8.380 nan 0.000 0.514 94 L N -1.034 120.195 121.223 0.010 0.000 2.043 94 L HA -0.246 4.089 4.340 -0.008 0.000 0.212 94 L C 2.384 179.138 176.870 -0.193 0.000 1.075 94 L CA 1.887 56.647 54.840 -0.133 0.000 0.752 94 L CB -0.752 41.118 42.059 -0.314 0.000 0.891 94 L HN 0.866 nan 8.230 nan 0.000 0.432 95 A N -0.502 122.166 122.820 -0.254 0.000 1.902 95 A HA -0.236 4.079 4.320 -0.008 0.000 0.217 95 A C 2.216 179.898 177.584 0.162 0.000 1.181 95 A CA 1.729 53.797 52.037 0.051 0.000 0.623 95 A CB -0.402 18.723 19.000 0.209 0.000 0.818 95 A HN 0.396 nan 8.150 nan 0.000 0.443 96 M N -0.715 118.986 119.600 0.167 0.000 2.319 96 M HA -0.084 4.391 4.480 -0.008 0.000 0.265 96 M C 2.001 178.422 176.300 0.202 0.000 1.068 96 M CA 0.968 56.383 55.300 0.191 0.000 1.118 96 M CB -0.322 32.401 32.600 0.205 0.000 1.395 96 M HN 0.262 nan 8.290 nan 0.000 0.435 97 V N -0.718 119.320 119.914 0.206 0.000 2.379 97 V HA -0.265 3.850 4.120 -0.008 0.000 0.245 97 V C 2.123 178.357 176.094 0.232 0.000 1.044 97 V CA 1.719 64.161 62.300 0.236 0.000 1.036 97 V CB -0.868 31.128 31.823 0.287 0.000 0.664 97 V HN 0.383 nan 8.190 nan 0.000 0.453 98 Y N 1.295 121.514 120.300 -0.136 0.000 2.145 98 Y HA -0.201 4.345 4.550 -0.007 0.000 0.286 98 Y C 2.732 178.520 175.900 -0.187 0.000 1.145 98 Y CA 1.734 59.509 58.100 -0.542 0.000 1.148 98 Y CB -0.206 37.754 38.460 -0.834 0.000 0.981 98 Y HN 0.060 nan 8.280 nan 0.000 0.507 99 R N -1.421 119.076 120.500 -0.006 0.000 2.096 99 R HA -0.223 4.112 4.340 -0.008 0.000 0.235 99 R C 2.114 178.372 176.300 -0.069 0.000 1.127 99 R CA 1.726 57.804 56.100 -0.038 0.000 0.968 99 R CB -0.738 29.617 30.300 0.090 0.000 0.861 99 R HN 0.485 nan 8.270 nan 0.000 0.440 100 Y N 0.509 120.758 120.300 -0.084 0.000 2.163 100 Y HA -0.243 4.302 4.550 -0.008 0.000 0.288 100 Y C 2.328 178.141 175.900 -0.144 0.000 1.136 100 Y CA 1.114 59.163 58.100 -0.086 0.000 1.147 100 Y CB -0.415 38.030 38.460 -0.025 0.000 0.987 100 Y HN 0.003 nan 8.280 nan 0.000 0.509 101 C N -0.678 118.591 119.300 -0.053 0.000 2.429 101 C HA -0.218 4.237 4.460 -0.008 0.000 0.277 101 C C 2.996 177.763 174.990 -0.373 0.000 1.262 101 C CA 1.219 60.213 59.018 -0.039 0.000 1.733 101 C CB -1.685 26.247 27.740 0.321 0.000 2.010 101 C HN 0.778 nan 8.230 nan 0.000 0.483 102 C N 0.106 119.121 119.300 -0.475 0.000 2.440 102 C HA -0.100 4.355 4.460 -0.008 0.000 0.278 102 C C 2.745 177.490 174.990 -0.409 0.000 1.295 102 C CA 1.036 59.760 59.018 -0.489 0.000 1.738 102 C CB -1.159 26.259 27.740 -0.537 0.000 1.987 102 C HN 0.639 nan 8.230 nan 0.000 0.492 103 K N 0.654 120.798 120.400 -0.427 0.000 2.057 103 K HA -0.084 4.231 4.320 -0.008 0.000 0.206 103 K C 1.845 178.095 176.600 -0.583 0.000 1.050 103 K CA 1.258 57.269 56.287 -0.461 0.000 0.935 103 K CB -0.070 32.164 32.500 -0.444 0.000 0.715 103 K HN 0.355 nan 8.250 nan 0.000 0.439 104 I N 1.708 121.852 120.570 -0.710 0.000 2.286 104 I HA -0.217 3.948 4.170 -0.008 0.000 0.245 104 I C 1.677 177.524 176.117 -0.450 0.000 1.104 104 I CA 1.075 61.952 61.300 -0.704 0.000 1.397 104 I CB -1.202 36.127 38.000 -1.119 0.000 1.072 104 I HN 0.212 nan 8.210 nan 0.000 0.417 105 N N 1.386 119.857 118.700 -0.382 0.000 2.149 105 N HA -0.215 4.520 4.740 -0.008 0.000 0.188 105 N C 1.810 177.179 175.510 -0.235 0.000 1.019 105 N CA 1.222 54.112 53.050 -0.268 0.000 0.857 105 N CB -0.292 37.982 38.487 -0.355 0.000 0.997 105 N HN 0.243 nan 8.380 nan 0.000 0.426 106 K N 1.422 121.660 120.400 -0.271 0.000 2.062 106 K HA 0.075 4.390 4.320 -0.008 0.000 0.205 106 K C 1.660 178.125 176.600 -0.225 0.000 1.051 106 K CA 1.179 57.332 56.287 -0.224 0.000 0.941 106 K CB 0.036 32.399 32.500 -0.228 0.000 0.719 106 K HN 0.051 nan 8.250 nan 0.000 0.440 107 K N 0.021 120.249 120.400 -0.287 0.000 2.097 107 K HA -0.050 4.266 4.320 -0.008 0.000 0.206 107 K C 1.853 178.334 176.600 -0.198 0.000 1.049 107 K CA 1.292 57.410 56.287 -0.282 0.000 0.933 107 K CB -0.091 32.186 32.500 -0.371 0.000 0.717 107 K HN 0.144 nan 8.250 nan 0.000 0.442 108 L N 0.517 121.639 121.223 -0.168 0.000 2.395 108 L HA -0.066 4.269 4.340 -0.008 0.000 0.218 108 L C 2.360 179.179 176.870 -0.085 0.000 1.130 108 L CA 0.752 55.532 54.840 -0.100 0.000 0.826 108 L CB -0.063 41.956 42.059 -0.067 0.000 0.941 108 L HN 0.111 nan 8.230 nan 0.000 0.451 109 K N 0.159 120.496 120.400 -0.106 0.000 2.242 109 K HA 0.017 4.332 4.320 -0.008 0.000 0.200 109 K C 1.083 177.632 176.600 -0.085 0.000 1.050 109 K CA 0.232 56.467 56.287 -0.086 0.000 0.981 109 K CB 0.372 32.815 32.500 -0.094 0.000 0.795 109 K HN 0.259 nan 8.250 nan 0.000 0.477 110 S N 0.507 116.142 115.700 -0.108 0.000 2.560 110 S HA 0.037 4.503 4.470 -0.008 0.000 0.284 110 S C 1.241 175.791 174.600 -0.085 0.000 1.327 110 S CA -0.395 57.744 58.200 -0.102 0.000 1.055 110 S CB 0.417 63.537 63.200 -0.133 0.000 0.868 110 S HN 0.222 nan 8.310 nan 0.000 0.506 111 I N 2.059 122.588 120.570 -0.068 0.000 2.394 111 I HA -0.138 4.028 4.170 -0.008 0.000 0.251 111 I C 2.494 178.578 176.117 -0.055 0.000 1.136 111 I CA 1.048 62.317 61.300 -0.052 0.000 1.425 111 I CB -1.037 36.939 38.000 -0.040 0.000 1.079 111 I HN 0.691 nan 8.210 nan 0.000 0.425 112 T N 0.608 115.119 114.554 -0.071 0.000 2.759 112 T HA -0.133 4.212 4.350 -0.008 0.000 0.269 112 T C 1.417 176.068 174.700 -0.082 0.000 1.042 112 T CA 1.501 63.557 62.100 -0.073 0.000 1.140 112 T CB -0.159 68.654 68.868 -0.092 0.000 0.864 112 T HN 0.229 nan 8.240 nan 0.000 0.455 113 M N 0.423 119.957 119.600 -0.109 0.000 2.576 113 M HA 0.356 4.831 4.480 -0.008 0.000 0.322 113 M C 1.101 177.364 176.300 -0.061 0.000 1.184 113 M CA -0.157 55.082 55.300 -0.101 0.000 0.967 113 M CB 0.371 32.861 32.600 -0.183 0.000 1.372 113 M HN 0.021 nan 8.290 nan 0.000 0.509 114 L N 0.982 122.176 121.223 -0.049 0.000 1.991 114 L HA -0.237 4.098 4.340 -0.008 0.000 0.221 114 L C 1.789 178.647 176.870 -0.020 0.000 1.079 114 L CA 2.244 57.064 54.840 -0.034 0.000 0.778 114 L CB -0.143 41.900 42.059 -0.028 0.000 0.893 114 L HN 0.337 nan 8.230 nan 0.000 0.437 115 R N -1.100 119.393 120.500 -0.012 0.000 2.393 115 R HA 0.159 4.494 4.340 -0.008 0.000 0.244 115 R C -0.066 176.237 176.300 0.005 0.000 0.920 115 R CA -0.153 55.946 56.100 -0.002 0.000 1.076 115 R CB 0.250 30.550 30.300 -0.000 0.000 1.119 115 R HN 0.317 nan 8.270 nan 0.000 0.524 116 K N 1.546 121.949 120.400 0.006 0.000 2.118 116 K HA 0.176 4.492 4.320 -0.008 0.000 0.267 116 K C -0.237 176.383 176.600 0.033 0.000 0.991 116 K CA -0.466 55.835 56.287 0.024 0.000 0.916 116 K CB 1.651 34.175 32.500 0.038 0.000 1.041 116 K HN -0.185 nan 8.250 nan 0.000 0.455 117 K N 3.205 123.628 120.400 0.038 0.000 2.297 117 K HA 0.148 4.464 4.320 -0.008 0.000 0.286 117 K C -0.412 176.231 176.600 0.072 0.000 1.053 117 K CA -0.512 55.799 56.287 0.040 0.000 0.940 117 K CB 0.504 33.014 32.500 0.016 0.000 1.019 117 K HN 0.393 nan 8.250 nan 0.000 0.475 118 I N 5.681 126.315 120.570 0.107 0.000 2.312 118 I HA 0.134 4.299 4.170 -0.008 0.000 0.291 118 I C -0.322 175.918 176.117 0.205 0.000 1.031 118 I CA -0.603 60.822 61.300 0.208 0.000 1.293 118 I CB 0.889 39.003 38.000 0.191 0.000 1.403 118 I HN 0.291 nan 8.210 nan 0.000 0.484 119 V N 6.648 126.651 119.914 0.149 0.000 2.334 119 V HA 0.227 4.342 4.120 -0.008 0.000 0.281 119 V C 0.293 176.462 176.094 0.126 0.000 1.016 119 V CA -0.705 61.632 62.300 0.061 0.000 0.832 119 V CB 1.180 32.819 31.823 -0.306 0.000 0.999 119 V HN 0.668 nan 8.190 nan 0.000 0.439 120 H N 6.320 125.374 119.070 -0.027 0.000 2.782 120 H HA 0.458 5.009 4.556 -0.008 0.000 0.285 120 H C -0.755 174.563 175.328 -0.017 0.000 1.093 120 H CA -0.732 55.082 56.048 -0.389 0.000 1.410 120 H CB 0.585 30.277 29.762 -0.117 0.000 1.439 120 H HN 0.639 nan 8.280 nan 0.000 0.469 121 F N 2.814 122.710 119.950 -0.090 0.000 2.483 121 F HA 0.570 5.092 4.527 -0.008 0.000 0.329 121 F C -0.768 174.959 175.800 -0.121 0.000 1.064 121 F CA -0.843 57.067 58.000 -0.151 0.000 0.986 121 F CB 2.026 41.017 39.000 -0.015 0.000 1.218 121 F HN 0.339 nan 8.300 nan 0.000 0.484 122 T N 1.266 115.763 114.554 -0.095 0.000 2.903 122 T HA 0.647 4.992 4.350 -0.008 0.000 0.299 122 T C 0.091 174.758 174.700 -0.055 0.000 1.093 122 T CA -0.121 61.907 62.100 -0.119 0.000 1.002 122 T CB 1.164 70.007 68.868 -0.042 0.000 1.127 122 T HN 1.163 nan 8.240 nan 0.000 0.488 123 G N 0.927 109.682 108.800 -0.075 0.000 2.485 123 G HA2 0.321 4.276 3.960 -0.008 0.000 0.260 123 G HA3 0.321 4.276 3.960 -0.008 0.000 0.260 123 G C 1.366 176.054 174.900 -0.353 0.000 1.459 123 G CA 0.278 45.300 45.100 -0.130 0.000 1.060 123 G HN 0.989 nan 8.290 nan 0.000 0.546 124 S N -1.195 114.271 115.700 -0.389 0.000 2.461 124 S HA -0.026 4.440 4.470 -0.008 0.000 0.228 124 S C 0.793 175.208 174.600 -0.309 0.000 1.005 124 S CA 0.676 58.526 58.200 -0.583 0.000 0.942 124 S CB -0.031 62.995 63.200 -0.290 0.000 0.776 124 S HN 0.477 nan 8.310 nan 0.000 0.514 125 D N 2.015 122.309 120.400 -0.176 0.000 2.358 125 D HA 0.107 4.742 4.640 -0.008 0.000 0.258 125 D C 0.886 177.126 176.300 -0.100 0.000 1.223 125 D CA 0.140 54.076 54.000 -0.107 0.000 0.886 125 D CB 0.798 41.558 40.800 -0.068 0.000 1.120 125 D HN 0.340 nan 8.370 nan 0.000 0.482 126 Q N 2.953 122.692 119.800 -0.102 0.000 2.291 126 Q HA -0.135 4.200 4.340 -0.008 0.000 0.206 126 Q C 1.675 177.599 176.000 -0.126 0.000 0.976 126 Q CA 0.919 56.669 55.803 -0.089 0.000 0.875 126 Q CB 0.328 29.004 28.738 -0.103 0.000 0.927 126 Q HN 0.471 nan 8.270 nan 0.000 0.450 127 R N 0.192 120.558 120.500 -0.223 0.000 2.090 127 R HA -0.044 4.291 4.340 -0.008 0.000 0.228 127 R C 2.080 178.439 176.300 0.099 0.000 1.110 127 R CA 0.712 56.660 56.100 -0.254 0.000 0.973 127 R CB 0.047 30.163 30.300 -0.306 0.000 0.869 127 R HN 0.000 nan 8.270 nan 0.000 0.440 128 K N 0.978 121.417 120.400 0.064 0.000 2.155 128 K HA -0.086 4.229 4.320 -0.008 0.000 0.203 128 K C 2.039 178.730 176.600 0.152 0.000 1.052 128 K CA 1.212 57.567 56.287 0.112 0.000 0.948 128 K CB -0.010 32.520 32.500 0.050 0.000 0.728 128 K HN 0.318 nan 8.250 nan 0.000 0.448 129 Q N 0.233 120.113 119.800 0.134 0.000 2.124 129 Q HA -0.064 4.271 4.340 -0.008 0.000 0.202 129 Q C 2.105 178.310 176.000 0.342 0.000 0.977 129 Q CA 1.477 57.421 55.803 0.236 0.000 0.850 129 Q CB -0.180 28.672 28.738 0.190 0.000 0.901 129 Q HN 0.303 nan 8.270 nan 0.000 0.429 130 A N 1.368 124.362 122.820 0.290 0.000 1.898 130 A HA -0.190 4.125 4.320 -0.008 0.000 0.216 130 A C 1.808 179.616 177.584 0.373 0.000 1.181 130 A CA 1.439 53.623 52.037 0.244 0.000 0.620 130 A CB -0.405 18.714 19.000 0.197 0.000 0.819 130 A HN 0.275 nan 8.150 nan 0.000 0.442 131 N N 0.246 119.205 118.700 0.431 0.000 2.216 131 N HA -0.055 4.680 4.740 -0.008 0.000 0.183 131 N C 1.887 177.581 175.510 0.307 0.000 1.017 131 N CA 1.386 54.688 53.050 0.420 0.000 0.861 131 N CB -0.433 38.238 38.487 0.307 0.000 0.986 131 N HN 0.459 nan 8.380 nan 0.000 0.428 132 A N 0.921 123.866 122.820 0.209 0.000 1.930 132 A HA 0.091 4.406 4.320 -0.008 0.000 0.217 132 A C 2.324 179.773 177.584 -0.225 0.000 1.175 132 A CA 1.669 53.761 52.037 0.091 0.000 0.627 132 A CB -0.586 18.524 19.000 0.184 0.000 0.815 132 A HN 0.296 nan 8.150 nan 0.000 0.443 133 A N -1.090 121.634 122.820 -0.160 0.000 1.929 133 A HA 0.037 4.352 4.320 -0.008 0.000 0.216 133 A C 1.984 179.540 177.584 -0.047 0.000 1.176 133 A CA 1.443 53.252 52.037 -0.380 0.000 0.628 133 A CB -0.679 18.082 19.000 -0.399 0.000 0.816 133 A HN 0.728 nan 8.150 nan 0.000 0.444 134 F N 0.811 120.797 119.950 0.060 0.000 2.134 134 F HA -0.141 4.381 4.527 -0.008 0.000 0.299 134 F C 1.784 177.686 175.800 0.170 0.000 1.097 134 F CA 1.643 59.816 58.000 0.289 0.000 1.264 134 F CB -0.370 38.803 39.000 0.289 0.000 1.001 134 F HN 0.138 nan 8.300 nan 0.000 0.479 135 L N -0.586 120.440 121.223 -0.328 0.000 2.056 135 L HA -0.191 4.145 4.340 -0.008 0.000 0.207 135 L C 2.415 179.013 176.870 -0.453 0.000 1.078 135 L CA 1.025 55.492 54.840 -0.622 0.000 0.749 135 L CB -0.813 40.658 42.059 -0.980 0.000 0.901 135 L HN 0.050 nan 8.230 nan 0.000 0.433 136 V N 0.103 119.792 119.914 -0.374 0.000 2.307 136 V HA -0.184 3.931 4.120 -0.008 0.000 0.245 136 V C 2.599 178.600 176.094 -0.156 0.000 1.045 136 V CA 2.003 64.221 62.300 -0.137 0.000 1.024 136 V CB -1.160 30.415 31.823 -0.413 0.000 0.651 136 V HN 0.559 nan 8.190 nan 0.000 0.449 137 G N -1.596 106.971 108.800 -0.390 0.000 2.422 137 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.218 137 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.218 137 G C 1.699 176.081 174.900 -0.863 0.000 1.140 137 G CA 1.205 45.737 45.100 -0.947 0.000 0.775 137 G HN 0.525 nan 8.290 nan 0.000 0.545 138 C N -0.920 118.101 119.300 -0.464 0.000 2.466 138 C HA 0.036 4.491 4.460 -0.008 0.000 0.278 138 C C 2.339 177.275 174.990 -0.090 0.000 1.288 138 C CA 0.662 59.529 59.018 -0.252 0.000 1.722 138 C CB -0.957 26.611 27.740 -0.288 0.000 2.017 138 C HN 0.574 nan 8.230 nan 0.000 0.488 139 Y N 1.201 121.470 120.300 -0.052 0.000 2.181 139 Y HA -0.184 4.361 4.550 -0.008 0.000 0.288 139 Y C 2.400 178.315 175.900 0.025 0.000 1.146 139 Y CA 1.679 59.847 58.100 0.112 0.000 1.164 139 Y CB -0.455 38.141 38.460 0.227 0.000 0.982 139 Y HN 0.262 nan 8.280 nan 0.000 0.515 140 M N -1.476 118.062 119.600 -0.103 0.000 2.117 140 M HA -0.213 4.262 4.480 -0.008 0.000 0.262 140 M C 1.961 178.118 176.300 -0.240 0.000 1.065 140 M CA 1.550 56.743 55.300 -0.179 0.000 1.114 140 M CB -0.452 32.045 32.600 -0.172 0.000 1.361 140 M HN 0.151 nan 8.290 nan 0.000 0.408 141 V N 0.458 120.210 119.914 -0.270 0.000 2.379 141 V HA -0.214 3.901 4.120 -0.008 0.000 0.245 141 V C 2.101 178.036 176.094 -0.264 0.000 1.044 141 V CA 1.565 63.720 62.300 -0.242 0.000 1.036 141 V CB -0.436 31.255 31.823 -0.220 0.000 0.664 141 V HN 0.397 nan 8.190 nan 0.000 0.453 142 I N -1.584 118.805 120.570 -0.303 0.000 2.296 142 I HA -0.143 4.022 4.170 -0.008 0.000 0.242 142 I C 2.113 177.886 176.117 -0.573 0.000 1.087 142 I CA 1.661 62.698 61.300 -0.438 0.000 1.393 142 I CB -0.258 37.473 38.000 -0.448 0.000 1.093 142 I HN 0.222 nan 8.210 nan 0.000 0.421 143 Y N 0.126 120.190 120.300 -0.393 0.000 2.462 143 Y HA 0.277 4.822 4.550 -0.008 0.000 0.261 143 Y C 0.338 176.013 175.900 -0.376 0.000 1.146 143 Y CA -0.086 57.760 58.100 -0.424 0.000 1.283 143 Y CB 0.298 38.406 38.460 -0.586 0.000 1.090 143 Y HN 0.006 nan 8.280 nan 0.000 0.526 144 L N -1.743 119.324 121.223 -0.260 0.000 2.303 144 L HA 0.558 4.894 4.340 -0.008 0.000 0.266 144 L C 1.247 178.026 176.870 -0.151 0.000 1.011 144 L CA -0.651 54.092 54.840 -0.163 0.000 0.818 144 L CB 1.346 43.318 42.059 -0.145 0.000 1.326 144 L HN -0.046 nan 8.230 nan 0.000 0.435 145 G N 0.901 109.637 108.800 -0.106 0.000 3.496 145 G HA2 0.103 4.058 3.960 -0.008 0.000 0.273 145 G HA3 0.103 4.058 3.960 -0.008 0.000 0.273 145 G C 0.322 175.165 174.900 -0.095 0.000 1.279 145 G CA -0.382 44.656 45.100 -0.103 0.000 1.041 145 G HN 0.285 nan 8.290 nan 0.000 0.539 146 R N 1.031 121.466 120.500 -0.109 0.000 2.490 146 R HA 0.248 4.583 4.340 -0.008 0.000 0.280 146 R C 0.647 176.889 176.300 -0.097 0.000 1.077 146 R CA -0.160 55.884 56.100 -0.094 0.000 1.065 146 R CB 0.314 30.552 30.300 -0.104 0.000 1.003 146 R HN 0.281 nan 8.270 nan 0.000 0.470 147 T N -0.783 113.733 114.554 -0.063 0.000 2.868 147 T HA 0.166 4.511 4.350 -0.008 0.000 0.292 147 T C -1.754 172.914 174.700 -0.053 0.000 1.028 147 T CA -1.610 60.463 62.100 -0.045 0.000 1.059 147 T CB 1.125 69.990 68.868 -0.006 0.000 0.991 147 T HN 0.187 nan 8.240 nan 0.000 0.531 148 P HA -0.072 nan 4.420 nan 0.000 0.216 148 P C 1.212 178.525 177.300 0.021 0.000 1.150 148 P CA 1.058 64.112 63.100 -0.076 0.000 0.837 148 P CB 0.046 31.527 31.700 -0.364 0.000 0.786 149 E N -0.736 119.472 120.200 0.012 0.000 2.106 149 E HA -0.195 4.150 4.350 -0.008 0.000 0.192 149 E C 1.969 178.664 176.600 0.158 0.000 0.984 149 E CA 0.975 57.452 56.400 0.128 0.000 0.806 149 E CB -0.583 29.193 29.700 0.126 0.000 0.750 149 E HN 0.249 nan 8.360 nan 0.000 0.458 150 E N 0.545 120.793 120.200 0.080 0.000 2.107 150 E HA -0.028 4.317 4.350 -0.008 0.000 0.191 150 E C 1.831 178.456 176.600 0.042 0.000 0.982 150 E CA 1.188 57.619 56.400 0.051 0.000 0.809 150 E CB -0.267 29.437 29.700 0.008 0.000 0.756 150 E HN 0.211 nan 8.360 nan 0.000 0.459 151 A N -0.367 122.456 122.820 0.005 0.000 1.898 151 A HA -0.166 4.150 4.320 -0.008 0.000 0.216 151 A C 2.168 179.808 177.584 0.094 0.000 1.181 151 A CA 1.502 53.486 52.037 -0.087 0.000 0.620 151 A CB -0.937 17.832 19.000 -0.385 0.000 0.819 151 A HN 0.486 nan 8.150 nan 0.000 0.442 152 Y N 0.210 120.599 120.300 0.147 0.000 2.263 152 Y HA -0.093 4.452 4.550 -0.008 0.000 0.292 152 Y C 2.476 178.505 175.900 0.215 0.000 1.130 152 Y CA 1.676 59.950 58.100 0.289 0.000 1.179 152 Y CB -0.341 38.293 38.460 0.289 0.000 0.998 152 Y HN 0.305 nan 8.280 nan 0.000 0.532 153 R N 0.180 120.785 120.500 0.176 0.000 2.081 153 R HA -0.161 4.174 4.340 -0.008 0.000 0.235 153 R C 2.113 178.486 176.300 0.121 0.000 1.131 153 R CA 2.031 58.198 56.100 0.111 0.000 0.960 153 R CB -0.475 29.899 30.300 0.124 0.000 0.856 153 R HN 0.447 nan 8.270 nan 0.000 0.436 154 I N 0.683 121.303 120.570 0.083 0.000 2.315 154 I HA -0.263 3.902 4.170 -0.008 0.000 0.248 154 I C 2.032 178.252 176.117 0.172 0.000 1.117 154 I CA 0.980 62.313 61.300 0.056 0.000 1.404 154 I CB -0.050 37.950 38.000 -0.000 0.000 1.071 154 I HN 0.214 nan 8.210 nan 0.000 0.419 155 L N 0.511 121.846 121.223 0.187 0.000 2.240 155 L HA -0.072 4.263 4.340 -0.008 0.000 0.211 155 L C 2.232 179.343 176.870 0.403 0.000 1.106 155 L CA 0.969 55.994 54.840 0.309 0.000 0.793 155 L CB -0.242 41.958 42.059 0.234 0.000 0.927 155 L HN 0.338 nan 8.230 nan 0.000 0.446 156 I N -5.534 115.151 120.570 0.192 0.000 3.883 156 I HA -0.005 4.160 4.170 -0.008 0.000 0.326 156 I C 2.130 178.314 176.117 0.111 0.000 1.283 156 I CA 0.015 61.372 61.300 0.095 0.000 1.161 156 I CB -0.218 37.680 38.000 -0.169 0.000 1.012 156 I HN -0.057 nan 8.210 nan 0.000 0.421 157 F N 3.525 123.492 119.950 0.029 0.000 2.087 157 F HA -0.094 4.428 4.527 -0.008 0.000 0.299 157 F C 2.109 177.916 175.800 0.012 0.000 1.100 157 F CA 1.879 59.895 58.000 0.025 0.000 1.226 157 F CB -0.491 38.540 39.000 0.052 0.000 0.983 157 F HN 0.179 nan 8.300 nan 0.000 0.479 158 G N -0.420 108.406 108.800 0.043 0.000 3.574 158 G HA2 0.198 4.153 3.960 -0.008 0.000 0.262 158 G HA3 0.198 4.153 3.960 -0.008 0.000 0.262 158 G C 0.153 174.988 174.900 -0.109 0.000 1.231 158 G CA 0.085 45.139 45.100 -0.078 0.000 1.608 158 G HN 0.347 nan 8.290 nan 0.000 0.628 159 E N -0.251 119.866 120.200 -0.138 0.000 2.660 159 E HA -0.173 4.172 4.350 -0.008 0.000 0.260 159 E C 0.576 177.091 176.600 -0.142 0.000 1.122 159 E CA 1.038 57.361 56.400 -0.129 0.000 0.755 159 E CB -1.971 27.654 29.700 -0.126 0.000 1.345 159 E HN 0.481 nan 8.360 nan 0.000 0.421 160 T N -0.374 114.087 114.554 -0.156 0.000 2.769 160 T HA 0.249 4.594 4.350 -0.008 0.000 0.293 160 T C 0.256 174.683 174.700 -0.455 0.000 0.931 160 T CA -0.049 61.872 62.100 -0.298 0.000 1.139 160 T CB 1.431 70.128 68.868 -0.285 0.000 0.881 160 T HN 0.117 nan 8.240 nan 0.000 0.532 161 S N 2.954 118.401 115.700 -0.422 0.000 2.480 161 S HA 0.525 4.991 4.470 -0.008 0.000 0.286 161 S C -1.118 173.218 174.600 -0.441 0.000 1.180 161 S CA -0.732 57.276 58.200 -0.320 0.000 1.075 161 S CB 0.115 63.212 63.200 -0.172 0.000 0.996 161 S HN 0.572 nan 8.310 nan 0.000 0.487 162 Y N 3.826 124.125 120.300 -0.002 0.000 2.409 162 Y HA 0.476 5.021 4.550 -0.008 0.000 0.343 162 Y C 0.478 176.338 175.900 -0.066 0.000 0.973 162 Y CA -1.289 56.804 58.100 -0.012 0.000 1.064 162 Y CB 1.176 39.649 38.460 0.023 0.000 1.207 162 Y HN 0.601 nan 8.280 nan 0.000 0.452 163 I N 2.756 123.368 120.570 0.070 0.000 2.416 163 I HA 0.419 4.584 4.170 -0.008 0.000 0.288 163 I C -2.468 173.631 176.117 -0.031 0.000 1.051 163 I CA -2.002 59.292 61.300 -0.010 0.000 1.375 163 I CB 0.671 38.631 38.000 -0.067 0.000 1.407 163 I HN 0.282 nan 8.210 nan 0.000 0.516 164 P HA 0.196 nan 4.420 nan 0.000 0.274 164 P C -0.801 176.483 177.300 -0.028 0.000 1.231 164 P CA -0.134 62.847 63.100 -0.198 0.000 0.790 164 P CB 0.505 32.114 31.700 -0.153 0.000 0.951 165 F N 0.901 120.818 119.950 -0.055 0.000 2.538 165 F HA 0.170 4.693 4.527 -0.007 0.000 0.371 165 F C 1.953 177.590 175.800 -0.273 0.000 1.087 165 F CA -0.022 57.709 58.000 -0.448 0.000 1.250 165 F CB 0.267 38.939 39.000 -0.547 0.000 1.110 165 F HN 0.113 nan 8.300 nan 0.000 0.570 166 R N 2.092 122.455 120.500 -0.228 0.000 2.546 166 R HA 0.152 4.487 4.340 -0.008 0.000 0.266 166 R C -0.283 175.913 176.300 -0.174 0.000 1.086 166 R CA -0.666 55.349 56.100 -0.141 0.000 1.160 166 R CB 0.779 31.114 30.300 0.058 0.000 1.138 166 R HN 0.729 nan 8.270 nan 0.000 0.567 167 D N -0.632 119.687 120.400 -0.134 0.000 2.487 167 D HA 0.156 4.792 4.640 -0.008 0.000 0.262 167 D C -0.003 176.286 176.300 -0.018 0.000 1.130 167 D CA -0.552 53.400 54.000 -0.080 0.000 1.038 167 D CB 1.019 41.770 40.800 -0.081 0.000 1.142 167 D HN 0.437 nan 8.370 nan 0.000 0.575 168 A N -0.619 122.183 122.820 -0.030 0.000 2.238 168 A HA 0.449 4.764 4.320 -0.008 0.000 0.208 168 A C 1.124 178.617 177.584 -0.151 0.000 1.177 168 A CA 0.408 52.436 52.037 -0.016 0.000 0.804 168 A CB -0.910 18.032 19.000 -0.096 0.000 0.823 168 A HN 0.723 nan 8.150 nan 0.000 0.482 169 A N -0.728 121.998 122.820 -0.158 0.000 2.386 169 A HA 0.486 4.801 4.320 -0.008 0.000 0.246 169 A C -0.434 176.978 177.584 -0.286 0.000 1.089 169 A CA -0.186 51.694 52.037 -0.262 0.000 0.790 169 A CB -0.136 18.796 19.000 -0.112 0.000 1.042 169 A HN 0.410 nan 8.150 nan 0.000 0.497 170 Y N 0.604 120.797 120.300 -0.178 0.000 2.316 170 Y HA 0.450 4.995 4.550 -0.009 0.000 0.331 170 Y C 1.474 177.340 175.900 -0.057 0.000 1.083 170 Y CA 1.072 58.972 58.100 -0.334 0.000 1.206 170 Y CB 0.817 39.050 38.460 -0.378 0.000 1.195 170 Y HN 1.332 nan 8.280 nan 0.000 0.497 171 G N 1.598 110.551 108.800 0.255 0.000 2.650 171 G HA2 -0.274 3.682 3.960 -0.008 0.000 0.264 171 G HA3 -0.274 3.682 3.960 -0.008 0.000 0.264 171 G C -0.371 174.642 174.900 0.190 0.000 1.263 171 G CA -0.228 45.005 45.100 0.222 0.000 0.960 171 G HN 1.036 nan 8.290 nan 0.000 0.548 172 S N -0.418 115.359 115.700 0.128 0.000 2.541 172 S HA 0.560 5.025 4.470 -0.008 0.000 0.283 172 S C 0.160 174.794 174.600 0.057 0.000 1.196 172 S CA 0.149 58.413 58.200 0.107 0.000 1.062 172 S CB 1.598 64.857 63.200 0.100 0.000 1.009 172 S HN 1.669 nan 8.310 nan 0.000 0.502 173 C N 3.907 123.216 119.300 0.015 0.000 2.452 173 C HA 0.437 4.892 4.460 -0.008 0.000 0.379 173 C C 1.682 176.601 174.990 -0.118 0.000 1.275 173 C CA -0.413 58.508 59.018 -0.161 0.000 2.056 173 C CB -0.676 26.754 27.740 -0.518 0.000 2.506 173 C HN 1.081 nan 8.230 nan 0.000 0.560 174 N N 2.601 121.250 118.700 -0.084 0.000 2.282 174 N HA 0.105 4.840 4.740 -0.008 0.000 0.185 174 N C -0.408 175.190 175.510 0.147 0.000 1.099 174 N CA 0.077 53.151 53.050 0.040 0.000 0.878 174 N CB 0.493 39.011 38.487 0.052 0.000 0.993 174 N HN 0.570 nan 8.380 nan 0.000 0.481 175 F N 0.868 120.707 119.950 -0.184 0.000 2.635 175 F HA 0.441 4.963 4.527 -0.008 0.000 0.314 175 F C -1.933 173.742 175.800 -0.208 0.000 1.119 175 F CA -1.170 56.781 58.000 -0.083 0.000 1.000 175 F CB 1.220 40.194 39.000 -0.043 0.000 1.278 175 F HN -0.183 nan 8.300 nan 0.000 0.446 176 Y N 5.722 125.589 120.300 -0.722 0.000 2.446 176 Y HA 0.672 5.217 4.550 -0.008 0.000 0.345 176 Y C -0.158 175.281 175.900 -0.768 0.000 0.984 176 Y CA -1.210 56.571 58.100 -0.532 0.000 1.058 176 Y CB 1.827 40.117 38.460 -0.283 0.000 1.220 176 Y HN 0.528 nan 8.280 nan 0.000 0.455 177 I N 0.181 120.619 120.570 -0.219 0.000 2.354 177 I HA 0.668 4.833 4.170 -0.008 0.000 0.292 177 I C 0.180 176.262 176.117 -0.059 0.000 0.989 177 I CA -0.690 60.526 61.300 -0.141 0.000 1.188 177 I CB 1.522 39.526 38.000 0.007 0.000 1.342 177 I HN 0.622 nan 8.210 nan 0.000 0.457 178 T N 2.688 117.170 114.554 -0.121 0.000 2.810 178 T HA 0.422 4.768 4.350 -0.008 0.000 0.277 178 T C 1.084 175.647 174.700 -0.229 0.000 0.973 178 T CA -0.725 61.263 62.100 -0.186 0.000 0.949 178 T CB 1.274 70.019 68.868 -0.206 0.000 1.075 178 T HN 0.671 nan 8.240 nan 0.000 0.537 179 L N 0.053 121.068 121.223 -0.347 0.000 2.093 179 L HA 0.028 4.363 4.340 -0.008 0.000 0.208 179 L C 2.549 178.728 176.870 -1.152 0.000 1.085 179 L CA 0.748 55.225 54.840 -0.605 0.000 0.755 179 L CB -0.667 41.179 42.059 -0.353 0.000 0.904 179 L HN 0.560 nan 8.230 nan 0.000 0.435 180 L N -0.094 120.547 121.223 -0.969 0.000 2.093 180 L HA -0.190 4.145 4.340 -0.008 0.000 0.208 180 L C 2.046 178.714 176.870 -0.336 0.000 1.085 180 L CA 1.801 56.179 54.840 -0.771 0.000 0.755 180 L CB -0.653 40.867 42.059 -0.898 0.000 0.904 180 L HN 0.196 nan 8.230 nan 0.000 0.435 181 D N -1.007 119.270 120.400 -0.205 0.000 2.144 181 D HA -0.184 4.451 4.640 -0.008 0.000 0.199 181 D C 2.294 178.634 176.300 0.066 0.000 0.984 181 D CA 1.656 55.672 54.000 0.026 0.000 0.834 181 D CB -0.393 40.427 40.800 0.033 0.000 0.955 181 D HN 0.434 nan 8.370 nan 0.000 0.465 182 C N 0.158 119.428 119.300 -0.050 0.000 2.440 182 C HA -0.059 4.396 4.460 -0.008 0.000 0.278 182 C C 2.670 177.812 174.990 0.253 0.000 1.295 182 C CA 0.124 59.211 59.018 0.114 0.000 1.738 182 C CB -1.331 26.501 27.740 0.152 0.000 1.987 182 C HN 0.309 nan 8.230 nan 0.000 0.492 183 F N -0.744 119.286 119.950 0.134 0.000 2.259 183 F HA -0.120 4.402 4.527 -0.008 0.000 0.298 183 F C 2.722 178.516 175.800 -0.010 0.000 1.088 183 F CA 0.760 58.773 58.000 0.020 0.000 1.358 183 F CB -0.567 38.387 39.000 -0.077 0.000 1.040 183 F HN 0.354 nan 8.300 nan 0.000 0.505 184 H N 0.271 119.449 119.070 0.180 0.000 2.389 184 H HA -0.018 4.533 4.556 -0.008 0.000 0.299 184 H C 2.275 177.649 175.328 0.076 0.000 1.081 184 H CA 1.145 57.251 56.048 0.097 0.000 1.345 184 H CB -0.388 29.421 29.762 0.077 0.000 1.393 184 H HN 0.254 nan 8.280 nan 0.000 0.520 185 A N 0.320 123.303 122.820 0.271 0.000 1.898 185 A HA -0.085 4.230 4.320 -0.008 0.000 0.216 185 A C 2.804 180.464 177.584 0.126 0.000 1.181 185 A CA 1.428 53.614 52.037 0.247 0.000 0.620 185 A CB -0.717 18.513 19.000 0.383 0.000 0.819 185 A HN 0.217 nan 8.150 nan 0.000 0.442 186 V N 0.106 120.130 119.914 0.184 0.000 2.358 186 V HA -0.200 3.915 4.120 -0.008 0.000 0.246 186 V C 2.561 178.568 176.094 -0.145 0.000 1.047 186 V CA 2.367 64.706 62.300 0.064 0.000 1.035 186 V CB -0.540 31.380 31.823 0.161 0.000 0.658 186 V HN 0.605 nan 8.190 nan 0.000 0.452 187 K N 0.904 121.247 120.400 -0.094 0.000 2.025 187 K HA -0.135 4.180 4.320 -0.008 0.000 0.207 187 K C 2.065 178.476 176.600 -0.315 0.000 1.049 187 K CA 1.617 57.800 56.287 -0.174 0.000 0.933 187 K CB -0.304 32.149 32.500 -0.078 0.000 0.714 187 K HN 0.339 nan 8.250 nan 0.000 0.438 188 K N -0.368 119.843 120.400 -0.314 0.000 2.211 188 K HA -0.001 4.314 4.320 -0.008 0.000 0.203 188 K C 1.952 178.077 176.600 -0.790 0.000 1.050 188 K CA 0.917 56.859 56.287 -0.575 0.000 0.945 188 K CB -0.055 32.261 32.500 -0.307 0.000 0.732 188 K HN 0.226 nan 8.250 nan 0.000 0.451 189 A N 0.984 123.394 122.820 -0.684 0.000 1.968 189 A HA -0.101 4.214 4.320 -0.008 0.000 0.217 189 A C 2.042 179.204 177.584 -0.703 0.000 1.169 189 A CA 1.153 52.637 52.037 -0.922 0.000 0.638 189 A CB -0.279 17.984 19.000 -1.228 0.000 0.812 189 A HN 0.156 nan 8.150 nan 0.000 0.446 190 M N -1.057 118.222 119.600 -0.535 0.000 2.156 190 M HA -0.161 4.314 4.480 -0.008 0.000 0.264 190 M C 2.387 178.450 176.300 -0.395 0.000 1.067 190 M CA 1.448 56.503 55.300 -0.408 0.000 1.131 190 M CB -0.309 32.078 32.600 -0.354 0.000 1.368 190 M HN 0.450 nan 8.290 nan 0.000 0.416 191 Q N -0.787 118.711 119.800 -0.503 0.000 2.167 191 Q HA -0.143 4.192 4.340 -0.008 0.000 0.202 191 Q C 1.127 176.879 176.000 -0.414 0.000 0.970 191 Q CA 1.375 56.882 55.803 -0.494 0.000 0.855 191 Q CB -0.001 28.343 28.738 -0.657 0.000 0.911 191 Q HN 0.640 nan 8.270 nan 0.000 0.438 192 Y N -1.347 118.658 120.300 -0.491 0.000 2.457 192 Y HA 0.227 4.772 4.550 -0.008 0.000 0.263 192 Y C 1.321 176.925 175.900 -0.493 0.000 1.164 192 Y CA -0.211 57.559 58.100 -0.551 0.000 1.274 192 Y CB 1.018 38.907 38.460 -0.951 0.000 1.097 192 Y HN 0.213 nan 8.280 nan 0.000 0.523 193 G N 0.160 108.792 108.800 -0.279 0.000 2.143 193 G HA2 -0.311 3.644 3.960 -0.008 0.000 0.249 193 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.249 193 G C 0.579 175.532 174.900 0.088 0.000 0.981 193 G CA 0.348 45.403 45.100 -0.074 0.000 0.665 193 G HN 0.543 nan 8.290 nan 0.000 0.528 194 F N -0.588 119.291 119.950 -0.118 0.000 2.234 194 F HA 0.323 4.846 4.527 -0.007 0.000 0.296 194 F C 1.600 177.436 175.800 0.060 0.000 1.089 194 F CA 0.251 58.221 58.000 -0.049 0.000 1.343 194 F CB 0.195 38.996 39.000 -0.331 0.000 1.040 194 F HN 0.206 nan 8.300 nan 0.000 0.498 195 L N 1.239 122.475 121.223 0.021 0.000 2.313 195 L HA 0.411 4.746 4.340 -0.008 0.000 0.283 195 L C -0.840 175.983 176.870 -0.078 0.000 1.013 195 L CA -0.500 54.331 54.840 -0.015 0.000 0.816 195 L CB 1.087 42.991 42.059 -0.259 0.000 1.236 195 L HN -0.081 nan 8.230 nan 0.000 0.419 196 N N 4.506 123.244 118.700 0.063 0.000 2.594 196 N HA 0.203 4.938 4.740 -0.008 0.000 0.280 196 N C -0.280 175.446 175.510 0.359 0.000 1.156 196 N CA -0.331 52.787 53.050 0.112 0.000 0.831 196 N CB 0.692 39.260 38.487 0.136 0.000 1.379 196 N HN 0.609 nan 8.380 nan 0.000 0.536 197 F N 1.304 121.323 119.950 0.114 0.000 2.811 197 F HA 0.076 4.598 4.527 -0.008 0.000 0.301 197 F C 1.196 177.193 175.800 0.329 0.000 1.151 197 F CA 0.118 58.275 58.000 0.261 0.000 1.412 197 F CB 0.383 39.559 39.000 0.293 0.000 1.113 197 F HN 0.416 nan 8.300 nan 0.000 0.579 198 N N -0.400 118.527 118.700 0.380 0.000 2.368 198 N HA -0.103 4.633 4.740 -0.008 0.000 0.176 198 N C 1.424 177.068 175.510 0.224 0.000 1.021 198 N CA 1.008 54.219 53.050 0.269 0.000 0.888 198 N CB 0.125 38.714 38.487 0.170 0.000 0.995 198 N HN -0.002 nan 8.380 nan 0.000 0.437 199 S N -0.661 115.172 115.700 0.222 0.000 2.650 199 S HA 0.214 4.679 4.470 -0.008 0.000 0.240 199 S C -0.109 174.583 174.600 0.154 0.000 1.007 199 S CA -0.746 57.545 58.200 0.153 0.000 0.984 199 S CB -0.493 62.770 63.200 0.106 0.000 0.910 199 S HN 0.142 nan 8.310 nan 0.000 0.509 200 F N 3.631 123.606 119.950 0.041 0.000 2.506 200 F HA 0.374 4.897 4.527 -0.007 0.000 0.371 200 F C 0.358 176.036 175.800 -0.203 0.000 1.078 200 F CA -0.735 57.218 58.000 -0.079 0.000 1.195 200 F CB 0.174 39.070 39.000 -0.174 0.000 1.099 200 F HN 0.220 nan 8.300 nan 0.000 0.548 201 N N 6.236 124.532 118.700 -0.673 0.000 2.558 201 N HA 0.146 4.881 4.740 -0.008 0.000 0.233 201 N C 0.919 176.021 175.510 -0.681 0.000 1.038 201 N CA -0.511 52.257 53.050 -0.470 0.000 0.934 201 N CB 0.621 38.981 38.487 -0.211 0.000 1.175 201 N HN 0.772 nan 8.380 nan 0.000 0.512 202 L N 3.766 124.691 121.223 -0.496 0.000 2.017 202 L HA -0.117 4.218 4.340 -0.008 0.000 0.208 202 L C 1.390 178.262 176.870 0.004 0.000 1.073 202 L CA 1.916 56.633 54.840 -0.205 0.000 0.745 202 L CB -0.278 41.804 42.059 0.037 0.000 0.894 202 L HN 0.599 nan 8.230 nan 0.000 0.432 203 D N -0.510 119.897 120.400 0.011 0.000 2.123 203 D HA -0.250 4.385 4.640 -0.008 0.000 0.196 203 D C 1.995 178.353 176.300 0.098 0.000 0.992 203 D CA 1.591 55.627 54.000 0.060 0.000 0.833 203 D CB 0.004 40.825 40.800 0.034 0.000 0.954 203 D HN 0.600 nan 8.370 nan 0.000 0.455 204 E N -0.438 119.820 120.200 0.096 0.000 2.072 204 E HA -0.191 4.154 4.350 -0.008 0.000 0.191 204 E C 2.135 178.924 176.600 0.315 0.000 0.985 204 E CA 0.481 57.027 56.400 0.244 0.000 0.801 204 E CB -0.100 29.732 29.700 0.219 0.000 0.750 204 E HN 0.301 nan 8.360 nan 0.000 0.452 205 Y N 1.561 121.893 120.300 0.053 0.000 2.114 205 Y HA -0.188 4.358 4.550 -0.006 0.000 0.284 205 Y C 1.971 177.955 175.900 0.141 0.000 1.143 205 Y CA 2.145 60.310 58.100 0.109 0.000 1.135 205 Y CB 0.037 38.513 38.460 0.027 0.000 0.980 205 Y HN 0.054 nan 8.280 nan 0.000 0.499 206 E N -1.477 118.909 120.200 0.309 0.000 2.204 206 E HA -0.250 4.095 4.350 -0.008 0.000 0.194 206 E C 1.780 178.403 176.600 0.038 0.000 0.989 206 E CA 1.161 57.676 56.400 0.191 0.000 0.824 206 E CB -0.193 29.630 29.700 0.205 0.000 0.756 206 E HN 0.622 nan 8.360 nan 0.000 0.477 207 H N -0.547 118.474 119.070 -0.081 0.000 2.284 207 H HA -0.093 4.457 4.556 -0.010 0.000 0.304 207 H C 1.342 176.432 175.328 -0.397 0.000 1.069 207 H CA 1.612 57.499 56.048 -0.269 0.000 1.327 207 H CB -0.071 29.459 29.762 -0.387 0.000 1.387 207 H HN 0.133 nan 8.280 nan 0.000 0.498 208 Y N 0.836 121.087 120.300 -0.082 0.000 2.509 208 Y HA -0.087 4.456 4.550 -0.011 0.000 0.293 208 Y C 2.322 178.067 175.900 -0.257 0.000 1.133 208 Y CA 0.983 58.949 58.100 -0.224 0.000 1.283 208 Y CB -0.005 38.285 38.460 -0.282 0.000 1.001 208 Y HN 0.586 nan 8.280 nan 0.000 0.555 209 E N 0.762 120.858 120.200 -0.174 0.000 2.216 209 E HA -0.060 4.285 4.350 -0.008 0.000 0.192 209 E C 0.211 176.717 176.600 -0.156 0.000 0.988 209 E CA 0.271 56.548 56.400 -0.205 0.000 0.834 209 E CB -0.154 29.368 29.700 -0.296 0.000 0.772 209 E HN 0.195 nan 8.360 nan 0.000 0.479 210 K N 0.766 121.045 120.400 -0.202 0.000 2.412 210 K HA 0.158 4.473 4.320 -0.008 0.000 0.281 210 K C 0.856 177.314 176.600 -0.238 0.000 1.027 210 K CA 0.183 56.332 56.287 -0.230 0.000 0.989 210 K CB 1.090 33.417 32.500 -0.289 0.000 0.935 210 K HN 0.191 nan 8.250 nan 0.000 0.475 211 A N 3.871 126.549 122.820 -0.237 0.000 1.986 211 A HA -0.235 4.080 4.320 -0.008 0.000 0.220 211 A C 1.865 179.349 177.584 -0.167 0.000 1.171 211 A CA 1.874 53.800 52.037 -0.186 0.000 0.640 211 A CB -0.508 18.384 19.000 -0.181 0.000 0.811 211 A HN 0.945 nan 8.150 nan 0.000 0.451 212 E N -0.777 119.192 120.200 -0.385 0.000 2.274 212 E HA -0.126 4.220 4.350 -0.008 0.000 0.194 212 E C 0.550 177.159 176.600 0.014 0.000 0.996 212 E CA 1.083 57.403 56.400 -0.132 0.000 0.840 212 E CB -0.283 29.283 29.700 -0.222 0.000 0.772 212 E HN 0.554 nan 8.360 nan 0.000 0.491 213 N N -0.019 118.551 118.700 -0.218 0.000 2.205 213 N HA 0.122 4.857 4.740 -0.008 0.000 0.201 213 N C 0.801 176.055 175.510 -0.428 0.000 1.128 213 N CA 0.792 53.642 53.050 -0.333 0.000 0.867 213 N CB 1.661 39.707 38.487 -0.734 0.000 0.996 213 N HN 0.432 nan 8.380 nan 0.000 0.503 214 G N 1.116 109.546 108.800 -0.616 0.000 2.367 214 G HA2 -0.226 3.730 3.960 -0.008 0.000 0.181 214 G HA3 -0.226 3.730 3.960 -0.008 0.000 0.181 214 G C -0.189 174.669 174.900 -0.070 0.000 1.000 214 G CA -0.098 44.619 45.100 -0.639 0.000 0.693 214 G HN 0.256 nan 8.290 nan 0.000 0.480 215 D N -0.471 119.885 120.400 -0.073 0.000 2.904 215 D HA -0.140 4.495 4.640 -0.008 0.000 0.231 215 D C 0.054 176.401 176.300 0.079 0.000 1.185 215 D CA 1.374 55.377 54.000 0.006 0.000 0.783 215 D CB -1.089 39.739 40.800 0.047 0.000 0.961 215 D HN 1.140 nan 8.370 nan 0.000 0.409 216 L N 1.194 122.438 121.223 0.036 0.000 2.362 216 L HA 0.668 5.003 4.340 -0.008 0.000 0.271 216 L C -0.986 175.836 176.870 -0.081 0.000 1.002 216 L CA -0.840 54.013 54.840 0.021 0.000 0.818 216 L CB 1.433 43.486 42.059 -0.011 0.000 1.298 216 L HN 0.073 nan 8.230 nan 0.000 0.420 217 N N 3.315 121.963 118.700 -0.087 0.000 2.324 217 N HA 0.282 5.018 4.740 -0.008 0.000 0.285 217 N C -1.972 173.533 175.510 -0.008 0.000 1.076 217 N CA -0.361 52.657 53.050 -0.053 0.000 0.864 217 N CB 1.759 40.232 38.487 -0.023 0.000 1.632 217 N HN 0.526 nan 8.380 nan 0.000 0.478 218 W N 2.338 123.711 121.300 0.121 0.000 2.316 218 W HA 0.340 4.995 4.660 -0.009 0.000 0.311 218 W C 1.472 178.093 176.519 0.169 0.000 1.217 218 W CA -0.579 56.863 57.345 0.161 0.000 1.199 218 W CB 0.678 30.261 29.460 0.204 0.000 1.202 218 W HN 0.467 nan 8.180 nan 0.000 0.528 219 I N 2.623 123.401 120.570 0.347 0.000 2.729 219 I HA 0.152 4.317 4.170 -0.008 0.000 0.256 219 I C 0.657 176.977 176.117 0.338 0.000 1.115 219 I CA 0.668 62.095 61.300 0.212 0.000 1.446 219 I CB -0.614 37.423 38.000 0.063 0.000 1.176 219 I HN 0.189 nan 8.210 nan 0.000 0.446 220 I N 2.047 122.816 120.570 0.332 0.000 2.447 220 I HA 0.286 4.451 4.170 -0.008 0.000 0.287 220 I C -2.519 173.838 176.117 0.399 0.000 1.023 220 I CA -1.848 59.569 61.300 0.196 0.000 1.083 220 I CB 2.224 40.244 38.000 0.033 0.000 1.245 220 I HN -0.235 nan 8.210 nan 0.000 0.434 221 P HA 0.036 nan 4.420 nan 0.000 0.264 221 P C -0.495 176.849 177.300 0.074 0.000 1.193 221 P CA 0.481 63.639 63.100 0.098 0.000 0.763 221 P CB 0.277 32.029 31.700 0.087 0.000 0.810 222 D N 0.907 121.239 120.400 -0.112 0.000 2.983 222 D HA -0.215 4.420 4.640 -0.008 0.000 0.225 222 D C 0.924 177.326 176.300 0.170 0.000 1.174 222 D CA 1.118 55.141 54.000 0.038 0.000 0.831 222 D CB -0.760 40.026 40.800 -0.024 0.000 1.104 222 D HN 0.391 nan 8.370 nan 0.000 0.421 223 R N -1.329 119.331 120.500 0.267 0.000 2.871 223 R HA 0.364 4.699 4.340 -0.008 0.000 0.176 223 R C -0.626 175.529 176.300 -0.241 0.000 0.830 223 R CA 0.601 56.702 56.100 0.002 0.000 1.160 223 R CB 0.802 31.128 30.300 0.044 0.000 1.614 223 R HN 0.047 nan 8.270 nan 0.000 0.596 224 F N 0.689 120.718 119.950 0.131 0.000 2.557 224 F HA 0.556 5.078 4.527 -0.008 0.000 0.316 224 F C -0.687 175.030 175.800 -0.139 0.000 1.141 224 F CA -0.786 57.189 58.000 -0.042 0.000 0.922 224 F CB 2.041 41.008 39.000 -0.055 0.000 1.194 224 F HN -0.210 nan 8.300 nan 0.000 0.443 225 I N 3.117 123.591 120.570 -0.160 0.000 2.474 225 I HA 0.700 4.865 4.170 -0.008 0.000 0.294 225 I C -0.655 175.437 176.117 -0.042 0.000 1.005 225 I CA -0.879 60.172 61.300 -0.415 0.000 1.113 225 I CB 2.002 39.486 38.000 -0.859 0.000 1.289 225 I HN 0.620 nan 8.210 nan 0.000 0.436 226 A N 6.998 129.824 122.820 0.011 0.000 2.330 226 A HA 0.874 5.189 4.320 -0.008 0.000 0.313 226 A C -0.944 176.756 177.584 0.194 0.000 1.124 226 A CA -0.381 51.717 52.037 0.102 0.000 0.774 226 A CB 0.713 19.723 19.000 0.016 0.000 1.198 226 A HN 0.679 nan 8.150 nan 0.000 0.465 227 F N 0.330 120.236 119.950 -0.073 0.000 2.664 227 F HA 0.697 5.218 4.527 -0.010 0.000 0.317 227 F C -0.284 175.490 175.800 -0.043 0.000 1.108 227 F CA -1.368 56.587 58.000 -0.075 0.000 0.957 227 F CB 0.548 39.465 39.000 -0.138 0.000 1.365 227 F HN 0.568 nan 8.300 nan 0.000 0.475 228 C N 2.195 121.504 119.300 0.016 0.000 2.644 228 C HA 0.606 5.061 4.460 -0.008 0.000 0.417 228 C C 1.241 176.081 174.990 -0.251 0.000 1.304 228 C CA 0.298 59.283 59.018 -0.055 0.000 2.035 228 C CB -0.454 27.348 27.740 0.103 0.000 2.673 228 C HN 1.101 nan 8.230 nan 0.000 0.602 229 G N 6.738 115.396 108.800 -0.236 0.000 2.334 229 G HA2 0.420 4.375 3.960 -0.008 0.000 0.261 229 G HA3 0.420 4.375 3.960 -0.008 0.000 0.261 229 G C -2.619 172.108 174.900 -0.287 0.000 1.257 229 G CA -0.382 44.480 45.100 -0.397 0.000 0.935 229 G HN 0.694 nan 8.290 nan 0.000 0.480 230 P HA 0.184 nan 4.420 nan 0.000 0.274 230 P C -0.114 177.122 177.300 -0.106 0.000 1.231 230 P CA -0.101 62.929 63.100 -0.116 0.000 0.790 230 P CB 0.824 32.328 31.700 -0.325 0.000 0.951 231 H N -0.920 118.182 119.070 0.053 0.000 2.651 231 H HA 0.345 4.895 4.556 -0.010 0.000 0.353 231 H C 0.110 175.474 175.328 0.061 0.000 1.178 231 H CA -0.733 55.375 56.048 0.100 0.000 1.224 231 H CB 1.606 31.411 29.762 0.072 0.000 1.702 231 H HN 0.386 nan 8.280 nan 0.000 0.550 232 S N 1.818 117.647 115.700 0.215 0.000 2.474 232 S HA 0.363 4.828 4.470 -0.008 0.000 0.276 232 S C -0.013 174.631 174.600 0.074 0.000 1.227 232 S CA -0.782 57.489 58.200 0.118 0.000 1.050 232 S CB 0.500 63.761 63.200 0.103 0.000 0.939 232 S HN 0.687 nan 8.310 nan 0.000 0.490 233 R N 0.013 120.527 120.500 0.024 0.000 1.055 233 R HA -0.049 4.286 4.340 -0.008 0.000 0.428 233 R C -0.322 175.959 176.300 -0.033 0.000 1.347 233 R CA 0.537 56.627 56.100 -0.016 0.000 1.016 233 R CB -1.344 28.938 30.300 -0.031 0.000 3.135 233 R HN 1.150 nan 8.270 nan 0.000 0.511 234 A N 3.323 126.105 122.820 -0.064 0.000 2.340 234 A HA 0.590 4.905 4.320 -0.008 0.000 0.268 234 A C 0.231 177.730 177.584 -0.142 0.000 1.100 234 A CA -0.153 51.822 52.037 -0.104 0.000 0.803 234 A CB 0.842 19.766 19.000 -0.127 0.000 1.043 234 A HN 0.635 nan 8.150 nan 0.000 0.488 235 R N 2.843 123.238 120.500 -0.175 0.000 2.718 235 R HA 0.353 4.688 4.340 -0.008 0.000 0.266 235 R C -0.733 175.472 176.300 -0.159 0.000 1.776 235 R CA -0.173 55.809 56.100 -0.197 0.000 1.567 235 R CB 0.076 30.204 30.300 -0.288 0.000 1.336 235 R HN 0.770 nan 8.270 nan 0.000 0.619 236 L N 0.728 121.851 121.223 -0.167 0.000 2.607 236 L HA 0.281 4.616 4.340 -0.008 0.000 0.228 236 L C 0.227 177.044 176.870 -0.087 0.000 1.123 236 L CA 0.397 55.147 54.840 -0.150 0.000 0.890 236 L CB 0.110 42.051 42.059 -0.197 0.000 1.103 236 L HN 0.384 nan 8.230 nan 0.000 0.468 237 E N -0.130 120.020 120.200 -0.084 0.000 2.250 237 E HA 0.304 4.649 4.350 -0.008 0.000 0.265 237 E C 0.130 176.715 176.600 -0.024 0.000 1.033 237 E CA -0.531 55.836 56.400 -0.056 0.000 0.888 237 E CB 1.261 30.926 29.700 -0.058 0.000 1.151 237 E HN -0.033 nan 8.360 nan 0.000 0.412 238 S N 0.790 116.481 115.700 -0.016 0.000 3.608 238 S HA -0.208 4.257 4.470 -0.008 0.000 0.382 238 S C 0.914 175.517 174.600 0.004 0.000 0.945 238 S CA 0.529 58.739 58.200 0.015 0.000 1.256 238 S CB -1.695 61.534 63.200 0.049 0.000 0.913 238 S HN 1.091 nan 8.310 nan 0.000 0.518 239 G N -0.907 107.817 108.800 -0.127 0.000 2.304 239 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.252 239 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.252 239 G C -0.013 174.551 174.900 -0.560 0.000 1.014 239 G CA 0.406 45.347 45.100 -0.265 0.000 0.619 239 G HN 0.718 nan 8.290 nan 0.000 0.525 240 Y N 1.161 121.191 120.300 -0.450 0.000 2.309 240 Y HA 0.590 5.136 4.550 -0.006 0.000 0.327 240 Y C 1.267 176.806 175.900 -0.602 0.000 1.172 240 Y CA 0.201 58.056 58.100 -0.409 0.000 1.280 240 Y CB 0.872 39.191 38.460 -0.236 0.000 1.234 240 Y HN 0.242 nan 8.280 nan 0.000 0.512 241 H N 2.236 121.374 119.070 0.114 0.000 2.790 241 H HA 0.155 4.705 4.556 -0.010 0.000 0.232 241 H C -0.831 174.583 175.328 0.144 0.000 1.313 241 H CA -0.319 55.780 56.048 0.084 0.000 1.011 241 H CB 0.303 30.136 29.762 0.118 0.000 2.105 241 H HN 0.702 nan 8.280 nan 0.000 0.580 242 Q N 1.253 121.119 119.800 0.110 0.000 2.361 242 Q HA 0.176 4.511 4.340 -0.008 0.000 0.250 242 Q C -0.418 175.598 176.000 0.028 0.000 1.023 242 Q CA -0.243 55.614 55.803 0.090 0.000 0.915 242 Q CB 0.816 29.434 28.738 -0.200 0.000 1.238 242 Q HN 0.393 nan 8.270 nan 0.000 0.451 243 H N 0.057 119.226 119.070 0.165 0.000 2.482 243 H HA 0.256 4.808 4.556 -0.008 0.000 0.344 243 H C 0.242 175.638 175.328 0.114 0.000 1.151 243 H CA -0.249 55.856 56.048 0.095 0.000 1.300 243 H CB 1.213 31.010 29.762 0.059 0.000 1.494 243 H HN 0.606 nan 8.280 nan 0.000 0.542 244 S N 1.537 117.300 115.700 0.104 0.000 2.713 244 S HA 0.269 4.734 4.470 -0.008 0.000 0.283 244 S C -1.890 172.689 174.600 -0.035 0.000 1.161 244 S CA -1.435 56.769 58.200 0.005 0.000 0.999 244 S CB 1.901 65.073 63.200 -0.047 0.000 1.039 244 S HN 0.358 nan 8.310 nan 0.000 0.548 245 P HA -0.049 nan 4.420 nan 0.000 0.218 245 P C 0.984 178.149 177.300 -0.224 0.000 1.148 245 P CA 1.087 63.865 63.100 -0.537 0.000 0.822 245 P CB 0.004 30.972 31.700 -1.220 0.000 0.784 246 E N -0.993 119.113 120.200 -0.157 0.000 2.171 246 E HA -0.162 4.184 4.350 -0.008 0.000 0.197 246 E C 1.736 178.296 176.600 -0.066 0.000 0.997 246 E CA 1.893 58.253 56.400 -0.066 0.000 0.810 246 E CB -1.095 28.574 29.700 -0.052 0.000 0.738 246 E HN 0.380 nan 8.360 nan 0.000 0.467 247 T N -2.391 112.075 114.554 -0.147 0.000 3.160 247 T HA -0.059 4.286 4.350 -0.008 0.000 0.257 247 T C 1.094 175.519 174.700 -0.458 0.000 1.147 247 T CA 0.592 62.543 62.100 -0.248 0.000 1.064 247 T CB -0.188 68.552 68.868 -0.212 0.000 0.949 247 T HN 0.142 nan 8.240 nan 0.000 0.526 248 Y N 0.104 120.240 120.300 -0.273 0.000 2.535 248 Y HA 0.474 5.021 4.550 -0.006 0.000 0.266 248 Y C 2.109 177.638 175.900 -0.619 0.000 1.088 248 Y CA -1.193 56.473 58.100 -0.723 0.000 1.285 248 Y CB -0.105 37.625 38.460 -1.216 0.000 1.166 248 Y HN 0.124 nan 8.280 nan 0.000 0.525 249 I N 0.369 120.938 120.570 -0.001 0.000 2.145 249 I HA -0.431 3.734 4.170 -0.008 0.000 0.244 249 I C 2.570 178.890 176.117 0.338 0.000 1.075 249 I CA 1.983 63.471 61.300 0.313 0.000 1.332 249 I CB -0.314 37.909 38.000 0.371 0.000 1.033 249 I HN 0.328 nan 8.210 nan 0.000 0.410 250 Q N -0.022 119.901 119.800 0.205 0.000 2.046 250 Q HA -0.264 4.071 4.340 -0.008 0.000 0.200 250 Q C 2.356 178.518 176.000 0.269 0.000 0.975 250 Q CA 1.784 57.714 55.803 0.211 0.000 0.836 250 Q CB -0.211 28.623 28.738 0.159 0.000 0.896 250 Q HN 0.523 nan 8.270 nan 0.000 0.428 251 Y N -0.077 120.300 120.300 0.128 0.000 2.181 251 Y HA -0.238 4.306 4.550 -0.011 0.000 0.288 251 Y C 1.697 177.832 175.900 0.392 0.000 1.146 251 Y CA 1.453 59.658 58.100 0.175 0.000 1.164 251 Y CB -0.173 38.248 38.460 -0.065 0.000 0.982 251 Y HN 0.152 nan 8.280 nan 0.000 0.515 252 F N 0.539 120.599 119.950 0.183 0.000 2.113 252 F HA -0.128 4.398 4.527 -0.001 0.000 0.297 252 F C 2.344 178.299 175.800 0.259 0.000 1.103 252 F CA 1.357 59.427 58.000 0.116 0.000 1.248 252 F CB -1.054 37.910 39.000 -0.059 0.000 0.999 252 F HN 0.011 nan 8.300 nan 0.000 0.475 253 K N -0.161 120.564 120.400 0.542 0.000 2.217 253 K HA -0.101 4.214 4.320 -0.008 0.000 0.202 253 K C 1.565 178.256 176.600 0.152 0.000 1.051 253 K CA 0.730 57.200 56.287 0.305 0.000 0.952 253 K CB -0.065 32.550 32.500 0.192 0.000 0.736 253 K HN 0.134 nan 8.250 nan 0.000 0.453 254 N N 0.008 118.790 118.700 0.137 0.000 2.446 254 N HA -0.067 4.669 4.740 -0.008 0.000 0.179 254 N C 0.462 175.872 175.510 -0.167 0.000 1.054 254 N CA 0.861 53.907 53.050 -0.007 0.000 0.905 254 N CB 0.228 38.717 38.487 0.003 0.000 0.973 254 N HN 0.298 nan 8.380 nan 0.000 0.448 255 H N 0.481 119.513 119.070 -0.065 0.000 2.469 255 H HA 0.211 4.761 4.556 -0.010 0.000 0.286 255 H C -0.164 175.202 175.328 0.063 0.000 1.106 255 H CA -0.291 55.732 56.048 -0.042 0.000 1.055 255 H CB 0.225 29.943 29.762 -0.073 0.000 1.618 255 H HN 0.005 nan 8.280 nan 0.000 0.559 256 N N 0.673 119.439 118.700 0.109 0.000 2.721 256 N HA -0.159 4.577 4.740 -0.008 0.000 0.249 256 N C -0.375 175.183 175.510 0.081 0.000 1.072 256 N CA 0.373 53.471 53.050 0.081 0.000 0.710 256 N CB -1.617 36.891 38.487 0.035 0.000 0.993 256 N HN 0.118 nan 8.380 nan 0.000 0.547 257 V N 0.943 120.923 119.914 0.110 0.000 2.427 257 V HA 0.186 4.301 4.120 -0.008 0.000 0.268 257 V C 1.782 177.990 176.094 0.189 0.000 1.046 257 V CA 0.675 62.973 62.300 -0.003 0.000 0.970 257 V CB 1.285 32.911 31.823 -0.329 0.000 1.001 257 V HN 0.532 nan 8.190 nan 0.000 0.476 258 T N 0.215 114.816 114.554 0.079 0.000 2.990 258 T HA 0.123 4.468 4.350 -0.008 0.000 0.249 258 T C 0.640 175.425 174.700 0.143 0.000 1.039 258 T CA 0.107 62.282 62.100 0.125 0.000 1.036 258 T CB 0.337 69.223 68.868 0.030 0.000 0.994 258 T HN 0.569 nan 8.240 nan 0.000 0.489 259 T N 1.892 116.452 114.554 0.009 0.000 2.841 259 T HA 0.740 5.086 4.350 -0.008 0.000 0.283 259 T C -0.908 173.704 174.700 -0.147 0.000 1.000 259 T CA -0.588 61.500 62.100 -0.020 0.000 0.977 259 T CB 2.025 70.850 68.868 -0.073 0.000 0.979 259 T HN 0.222 nan 8.240 nan 0.000 0.446 260 I N 2.769 123.274 120.570 -0.109 0.000 2.499 260 I HA 0.481 4.646 4.170 -0.008 0.000 0.288 260 I C -0.871 175.131 176.117 -0.191 0.000 1.048 260 I CA -0.813 60.365 61.300 -0.203 0.000 1.062 260 I CB 1.776 39.552 38.000 -0.374 0.000 1.238 260 I HN 0.493 nan 8.210 nan 0.000 0.426 261 I N 6.080 126.575 120.570 -0.124 0.000 2.389 261 I HA 0.440 4.605 4.170 -0.008 0.000 0.288 261 I C -0.140 175.840 176.117 -0.229 0.000 0.999 261 I CA -0.607 60.623 61.300 -0.116 0.000 1.129 261 I CB 1.671 39.709 38.000 0.063 0.000 1.288 261 I HN 0.521 nan 8.210 nan 0.000 0.444 262 R N 6.618 126.936 120.500 -0.303 0.000 2.294 262 R HA 0.536 4.871 4.340 -0.008 0.000 0.319 262 R C -0.293 175.886 176.300 -0.202 0.000 0.984 262 R CA -0.404 55.436 56.100 -0.434 0.000 0.861 262 R CB 0.951 31.187 30.300 -0.106 0.000 1.104 262 R HN 0.758 nan 8.270 nan 0.000 0.451 263 L N 2.295 123.345 121.223 -0.289 0.000 2.731 263 L HA 0.293 4.628 4.340 -0.008 0.000 0.240 263 L C 0.494 177.242 176.870 -0.204 0.000 1.120 263 L CA -0.378 54.332 54.840 -0.216 0.000 0.913 263 L CB -0.048 41.792 42.059 -0.366 0.000 1.213 263 L HN 0.574 nan 8.230 nan 0.000 0.515 264 N N 1.868 120.505 118.700 -0.105 0.000 2.413 264 N HA 0.140 4.875 4.740 -0.008 0.000 0.266 264 N C -0.313 175.329 175.510 0.220 0.000 1.238 264 N CA -0.377 52.702 53.050 0.050 0.000 0.972 264 N CB 0.769 39.283 38.487 0.045 0.000 1.210 264 N HN 0.058 nan 8.380 nan 0.000 0.547 265 K N 0.544 121.039 120.400 0.159 0.000 2.202 265 K HA 0.268 4.583 4.320 -0.008 0.000 0.264 265 K C -0.505 176.046 176.600 -0.081 0.000 1.010 265 K CA -0.377 55.855 56.287 -0.091 0.000 0.940 265 K CB 0.782 33.203 32.500 -0.132 0.000 0.983 265 K HN 0.394 nan 8.250 nan 0.000 0.475 266 R N 2.220 122.626 120.500 -0.157 0.000 2.457 266 R HA 0.019 4.354 4.340 -0.008 0.000 0.335 266 R C 0.528 176.756 176.300 -0.119 0.000 1.003 266 R CA 0.052 56.048 56.100 -0.174 0.000 1.003 266 R CB 0.145 30.330 30.300 -0.192 0.000 0.950 266 R HN 0.588 nan 8.270 nan 0.000 0.428 267 M N 2.424 121.971 119.600 -0.088 0.000 2.367 267 M HA 0.106 4.581 4.480 -0.008 0.000 0.256 267 M C -0.448 175.925 176.300 0.121 0.000 1.091 267 M CA 0.470 55.785 55.300 0.026 0.000 1.049 267 M CB 0.178 32.782 32.600 0.007 0.000 1.406 267 M HN 0.478 nan 8.290 nan 0.000 0.498 268 Y N -3.135 117.163 120.300 -0.004 0.000 2.625 268 Y HA 0.648 5.194 4.550 -0.007 0.000 0.338 268 Y C -0.931 174.953 175.900 -0.028 0.000 1.123 268 Y CA -1.867 56.222 58.100 -0.019 0.000 1.046 268 Y CB 0.488 38.924 38.460 -0.041 0.000 1.299 268 Y HN -0.172 nan 8.280 nan 0.000 0.464 269 D N 1.105 121.527 120.400 0.037 0.000 2.308 269 D HA 0.295 4.931 4.640 -0.008 0.000 0.251 269 D C 0.866 177.157 176.300 -0.014 0.000 1.127 269 D CA 0.530 54.501 54.000 -0.049 0.000 0.876 269 D CB 2.089 42.890 40.800 0.002 0.000 1.176 269 D HN 0.895 nan 8.370 nan 0.000 0.446 270 A N 5.088 127.797 122.820 -0.185 0.000 2.131 270 A HA -0.169 4.146 4.320 -0.008 0.000 0.220 270 A C 1.939 179.523 177.584 -0.001 0.000 1.158 270 A CA 1.021 52.895 52.037 -0.270 0.000 0.665 270 A CB -0.153 18.579 19.000 -0.446 0.000 0.795 270 A HN 0.491 nan 8.150 nan 0.000 0.460 271 K N 0.179 120.599 120.400 0.033 0.000 2.097 271 K HA -0.117 4.198 4.320 -0.008 0.000 0.206 271 K C 1.850 178.524 176.600 0.123 0.000 1.049 271 K CA 1.289 57.622 56.287 0.077 0.000 0.933 271 K CB -0.373 32.154 32.500 0.045 0.000 0.717 271 K HN 0.559 nan 8.250 nan 0.000 0.442 272 R N -0.575 119.983 120.500 0.097 0.000 2.249 272 R HA -0.101 4.234 4.340 -0.008 0.000 0.230 272 R C 1.763 178.113 176.300 0.085 0.000 1.121 272 R CA 0.970 57.090 56.100 0.035 0.000 0.997 272 R CB -0.142 30.114 30.300 -0.074 0.000 0.867 272 R HN 0.113 nan 8.270 nan 0.000 0.465 273 F N -0.684 119.410 119.950 0.240 0.000 2.514 273 F HA 0.011 4.538 4.527 0.000 0.000 0.281 273 F C 2.569 178.631 175.800 0.436 0.000 1.060 273 F CA 1.050 59.277 58.000 0.378 0.000 1.397 273 F CB -0.632 38.603 39.000 0.393 0.000 1.129 273 F HN -0.046 nan 8.300 nan 0.000 0.620 274 T N -2.774 112.063 114.554 0.472 0.000 2.962 274 T HA -0.121 4.224 4.350 -0.008 0.000 0.270 274 T C 1.267 176.088 174.700 0.201 0.000 1.088 274 T CA 1.478 63.761 62.100 0.305 0.000 1.127 274 T CB -0.388 68.599 68.868 0.199 0.000 0.883 274 T HN -0.026 nan 8.240 nan 0.000 0.493 275 D N 1.896 122.410 120.400 0.190 0.000 2.312 275 D HA 0.210 4.845 4.640 -0.008 0.000 0.211 275 D C 1.798 178.162 176.300 0.107 0.000 0.964 275 D CA 0.813 54.885 54.000 0.120 0.000 0.877 275 D CB -0.257 40.603 40.800 0.100 0.000 0.924 275 D HN 0.624 nan 8.370 nan 0.000 0.515 276 A N -0.652 122.269 122.820 0.169 0.000 2.423 276 A HA 0.530 4.845 4.320 -0.008 0.000 0.246 276 A C 1.584 179.046 177.584 -0.202 0.000 1.278 276 A CA 0.497 52.580 52.037 0.076 0.000 0.903 276 A CB -0.105 19.079 19.000 0.307 0.000 0.997 276 A HN 0.147 nan 8.150 nan 0.000 0.510 277 G N -1.268 107.474 108.800 -0.097 0.000 2.136 277 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.242 277 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.242 277 G C -0.168 174.604 174.900 -0.213 0.000 0.989 277 G CA 0.188 45.186 45.100 -0.170 0.000 0.682 277 G HN 0.312 nan 8.290 nan 0.000 0.522 278 F N 0.472 120.502 119.950 0.132 0.000 2.397 278 F HA 0.550 5.069 4.527 -0.014 0.000 0.331 278 F C 0.556 176.415 175.800 0.098 0.000 1.090 278 F CA -1.301 56.761 58.000 0.102 0.000 1.065 278 F CB 1.285 40.349 39.000 0.108 0.000 1.184 278 F HN -0.009 nan 8.300 nan 0.000 0.499 279 D N 1.557 122.113 120.400 0.261 0.000 2.365 279 D HA 0.034 4.670 4.640 -0.008 0.000 0.237 279 D C -0.684 175.699 176.300 0.138 0.000 1.190 279 D CA 0.014 54.100 54.000 0.143 0.000 0.867 279 D CB 0.038 40.914 40.800 0.128 0.000 1.050 279 D HN 0.366 nan 8.370 nan 0.000 0.491 280 H N 4.711 123.787 119.070 0.010 0.000 2.489 280 H HA 0.271 4.823 4.556 -0.007 0.000 0.322 280 H C -0.725 174.513 175.328 -0.151 0.000 1.091 280 H CA -0.246 55.828 56.048 0.043 0.000 1.291 280 H CB 0.589 30.466 29.762 0.192 0.000 1.436 280 H HN 0.546 nan 8.280 nan 0.000 0.480 281 H N 3.763 122.736 119.070 -0.162 0.000 2.589 281 H HA 0.149 4.701 4.556 -0.008 0.000 0.351 281 H C -0.684 174.608 175.328 -0.060 0.000 1.074 281 H CA -0.742 55.292 56.048 -0.025 0.000 1.203 281 H CB 1.813 31.558 29.762 -0.029 0.000 1.558 281 H HN 0.628 nan 8.280 nan 0.000 0.522 282 D N 3.678 124.198 120.400 0.201 0.000 2.373 282 D HA 0.210 4.845 4.640 -0.008 0.000 0.227 282 D C 0.002 176.409 176.300 0.179 0.000 1.091 282 D CA -0.258 53.847 54.000 0.175 0.000 0.840 282 D CB 1.608 42.511 40.800 0.172 0.000 1.060 282 D HN 0.369 nan 8.370 nan 0.000 0.502 283 L N 4.148 125.475 121.223 0.173 0.000 2.637 283 L HA 0.244 4.579 4.340 -0.008 0.000 0.241 283 L C -0.242 176.783 176.870 0.258 0.000 1.398 283 L CA -0.747 54.215 54.840 0.203 0.000 0.895 283 L CB 0.520 42.701 42.059 0.203 0.000 1.183 283 L HN 0.239 nan 8.230 nan 0.000 0.497 284 F N 3.149 123.165 119.950 0.111 0.000 2.518 284 F HA 0.425 4.947 4.527 -0.008 0.000 0.359 284 F C -0.206 175.742 175.800 0.246 0.000 1.118 284 F CA -0.220 57.836 58.000 0.092 0.000 1.287 284 F CB 0.437 39.452 39.000 0.024 0.000 1.132 284 F HN 0.159 nan 8.300 nan 0.000 0.587 285 F N 3.254 122.453 119.950 -1.252 0.000 2.635 285 F HA 0.713 5.236 4.527 -0.007 0.000 0.314 285 F C -0.705 174.332 175.800 -1.272 0.000 1.119 285 F CA -1.470 55.894 58.000 -1.059 0.000 1.000 285 F CB -0.033 38.654 39.000 -0.522 0.000 1.278 285 F HN 0.712 nan 8.300 nan 0.000 0.446 286 A N 1.808 124.159 122.820 -0.782 0.000 2.586 286 A HA 0.119 4.434 4.320 -0.008 0.000 0.231 286 A C -0.026 177.353 177.584 -0.342 0.000 1.055 286 A CA 0.431 52.218 52.037 -0.417 0.000 0.756 286 A CB -0.097 18.835 19.000 -0.112 0.000 0.988 286 A HN 0.882 nan 8.150 nan 0.000 0.509 287 D N 0.718 120.999 120.400 -0.199 0.000 2.434 287 D HA 0.376 5.011 4.640 -0.008 0.000 0.252 287 D C 1.335 177.557 176.300 -0.130 0.000 1.185 287 D CA 1.859 55.754 54.000 -0.175 0.000 0.886 287 D CB -0.018 40.734 40.800 -0.080 0.000 1.148 287 D HN 1.311 nan 8.370 nan 0.000 0.483 288 G N 2.612 111.320 108.800 -0.153 0.000 2.179 288 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.260 288 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.260 288 G C 0.477 175.329 174.900 -0.080 0.000 0.977 288 G CA 0.598 45.639 45.100 -0.100 0.000 0.641 288 G HN 0.968 nan 8.290 nan 0.000 0.533 289 S N -0.387 115.264 115.700 -0.081 0.000 2.713 289 S HA 0.800 5.265 4.470 -0.008 0.000 0.277 289 S C 0.302 174.879 174.600 -0.039 0.000 1.168 289 S CA 0.610 58.782 58.200 -0.047 0.000 0.994 289 S CB 1.740 64.919 63.200 -0.035 0.000 1.054 289 S HN 1.528 nan 8.310 nan 0.000 0.555 290 T N -0.519 113.924 114.554 -0.185 0.000 2.859 290 T HA 0.674 5.019 4.350 -0.008 0.000 0.281 290 T C -2.825 171.419 174.700 -0.759 0.000 1.005 290 T CA -1.894 59.886 62.100 -0.533 0.000 1.025 290 T CB 1.064 69.606 68.868 -0.543 0.000 0.977 290 T HN 0.604 nan 8.240 nan 0.000 0.458 291 P HA 0.253 nan 4.420 nan 0.000 0.277 291 P C 0.270 177.147 177.300 -0.704 0.000 1.240 291 P CA -0.340 61.982 63.100 -1.298 0.000 0.798 291 P CB 0.654 31.366 31.700 -1.646 0.000 0.979 292 T N -1.614 112.680 114.554 -0.433 0.000 2.754 292 T HA 0.116 4.462 4.350 -0.008 0.000 0.286 292 T C 0.863 175.508 174.700 -0.093 0.000 0.997 292 T CA -0.212 61.778 62.100 -0.182 0.000 0.982 292 T CB 0.100 68.893 68.868 -0.125 0.000 1.027 292 T HN 0.179 nan 8.240 nan 0.000 0.529 293 D N 0.529 120.920 120.400 -0.015 0.000 2.178 293 D HA 0.009 4.644 4.640 -0.008 0.000 0.201 293 D C 2.264 178.562 176.300 -0.003 0.000 0.980 293 D CA 1.531 55.537 54.000 0.010 0.000 0.842 293 D CB -0.593 40.212 40.800 0.008 0.000 0.948 293 D HN 0.707 nan 8.370 nan 0.000 0.472 294 A N 0.068 122.877 122.820 -0.018 0.000 1.898 294 A HA -0.095 4.220 4.320 -0.008 0.000 0.216 294 A C 2.239 179.819 177.584 -0.006 0.000 1.181 294 A CA 0.818 52.852 52.037 -0.005 0.000 0.620 294 A CB -0.543 18.455 19.000 -0.003 0.000 0.819 294 A HN 0.209 nan 8.150 nan 0.000 0.442 295 I N -0.623 119.911 120.570 -0.060 0.000 2.353 295 I HA -0.153 4.012 4.170 -0.008 0.000 0.248 295 I C 2.274 178.374 176.117 -0.029 0.000 1.119 295 I CA 0.712 61.966 61.300 -0.076 0.000 1.417 295 I CB -0.163 37.691 38.000 -0.244 0.000 1.078 295 I HN 0.134 nan 8.210 nan 0.000 0.421 296 V N 0.940 120.823 119.914 -0.050 0.000 2.295 296 V HA -0.276 3.840 4.120 -0.008 0.000 0.246 296 V C 2.407 178.579 176.094 0.130 0.000 1.049 296 V CA 1.820 64.144 62.300 0.040 0.000 1.024 296 V CB -0.679 31.183 31.823 0.065 0.000 0.648 296 V HN 0.363 nan 8.190 nan 0.000 0.447 297 K N -0.305 120.143 120.400 0.079 0.000 2.097 297 K HA -0.210 4.105 4.320 -0.008 0.000 0.206 297 K C 2.241 178.894 176.600 0.088 0.000 1.049 297 K CA 1.579 57.913 56.287 0.079 0.000 0.933 297 K CB -0.138 32.391 32.500 0.049 0.000 0.717 297 K HN 0.515 nan 8.250 nan 0.000 0.442 298 E N 0.084 120.335 120.200 0.084 0.000 2.107 298 E HA -0.163 4.182 4.350 -0.008 0.000 0.191 298 E C 1.771 178.411 176.600 0.067 0.000 0.982 298 E CA 0.580 57.019 56.400 0.064 0.000 0.809 298 E CB -0.011 29.726 29.700 0.062 0.000 0.756 298 E HN 0.204 nan 8.360 nan 0.000 0.459 299 F N 1.171 121.119 119.950 -0.004 0.000 2.102 299 F HA -0.173 4.348 4.527 -0.009 0.000 0.298 299 F C 1.841 177.684 175.800 0.072 0.000 1.105 299 F CA 1.344 59.354 58.000 0.016 0.000 1.239 299 F CB -0.161 38.861 39.000 0.036 0.000 0.991 299 F HN -0.029 nan 8.300 nan 0.000 0.474 300 L N -0.068 121.274 121.223 0.198 0.000 2.046 300 L HA -0.226 4.110 4.340 -0.008 0.000 0.208 300 L C 2.173 179.073 176.870 0.049 0.000 1.077 300 L CA 1.460 56.400 54.840 0.166 0.000 0.747 300 L CB -0.886 41.281 42.059 0.180 0.000 0.896 300 L HN 0.082 nan 8.230 nan 0.000 0.432 301 D N 0.285 120.701 120.400 0.027 0.000 2.117 301 D HA -0.153 4.482 4.640 -0.008 0.000 0.197 301 D C 2.270 178.537 176.300 -0.056 0.000 0.987 301 D CA 1.306 55.315 54.000 0.015 0.000 0.829 301 D CB -0.121 40.694 40.800 0.025 0.000 0.961 301 D HN 0.290 nan 8.370 nan 0.000 0.460 302 I N 0.351 120.822 120.570 -0.165 0.000 2.179 302 I HA -0.278 3.887 4.170 -0.008 0.000 0.242 302 I C 2.380 178.337 176.117 -0.267 0.000 1.088 302 I CA 0.739 61.866 61.300 -0.289 0.000 1.357 302 I CB -0.147 37.528 38.000 -0.542 0.000 1.051 302 I HN 0.069 nan 8.210 nan 0.000 0.409 303 C N 0.428 119.537 119.300 -0.317 0.000 2.440 303 C HA -0.109 4.346 4.460 -0.008 0.000 0.278 303 C C 2.619 177.554 174.990 -0.092 0.000 1.295 303 C CA 0.647 59.484 59.018 -0.301 0.000 1.738 303 C CB -1.077 26.466 27.740 -0.328 0.000 1.987 303 C HN 0.487 nan 8.230 nan 0.000 0.492 304 E N 0.749 120.956 120.200 0.011 0.000 2.152 304 E HA -0.079 4.266 4.350 -0.008 0.000 0.192 304 E C 1.443 178.073 176.600 0.049 0.000 0.983 304 E CA 0.654 57.081 56.400 0.046 0.000 0.818 304 E CB -0.062 29.684 29.700 0.077 0.000 0.758 304 E HN 0.607 nan 8.360 nan 0.000 0.467 305 N N 0.261 118.967 118.700 0.010 0.000 2.280 305 N HA 0.100 4.835 4.740 -0.008 0.000 0.192 305 N C -0.308 175.191 175.510 -0.020 0.000 1.109 305 N CA 0.061 53.117 53.050 0.011 0.000 0.855 305 N CB 0.699 39.196 38.487 0.018 0.000 0.974 305 N HN -0.011 nan 8.380 nan 0.000 0.482 306 A N 0.732 123.512 122.820 -0.065 0.000 2.425 306 A HA 0.139 4.454 4.320 -0.008 0.000 0.249 306 A C 1.293 178.840 177.584 -0.063 0.000 1.084 306 A CA -0.165 51.820 52.037 -0.086 0.000 0.781 306 A CB 0.807 19.700 19.000 -0.179 0.000 1.019 306 A HN 0.059 nan 8.150 nan 0.000 0.490 307 E N 1.703 121.878 120.200 -0.042 0.000 2.076 307 E HA 0.153 4.498 4.350 -0.008 0.000 0.190 307 E C 1.176 177.753 176.600 -0.038 0.000 0.979 307 E CA 1.621 58.004 56.400 -0.028 0.000 0.807 307 E CB -0.032 29.661 29.700 -0.013 0.000 0.761 307 E HN 0.808 nan 8.360 nan 0.000 0.454 308 G N -0.775 107.993 108.800 -0.053 0.000 3.135 308 G HA2 0.610 4.565 3.960 -0.008 0.000 0.159 308 G HA3 0.610 4.565 3.960 -0.008 0.000 0.159 308 G C -0.764 174.067 174.900 -0.114 0.000 1.244 308 G CA -0.249 44.819 45.100 -0.052 0.000 0.965 308 G HN 0.285 nan 8.290 nan 0.000 0.599 309 A N -0.766 121.999 122.820 -0.091 0.000 2.407 309 A HA 0.587 4.903 4.320 -0.008 0.000 0.248 309 A C -0.543 176.848 177.584 -0.322 0.000 1.082 309 A CA -0.028 51.908 52.037 -0.168 0.000 0.785 309 A CB -0.009 19.002 19.000 0.019 0.000 1.020 309 A HN 0.419 nan 8.150 nan 0.000 0.489 310 I N 1.238 121.496 120.570 -0.520 0.000 2.354 310 I HA 0.506 4.671 4.170 -0.008 0.000 0.292 310 I C 0.506 176.375 176.117 -0.414 0.000 0.989 310 I CA 0.072 61.063 61.300 -0.516 0.000 1.188 310 I CB 1.949 39.512 38.000 -0.730 0.000 1.342 310 I HN 0.619 nan 8.210 nan 0.000 0.457 311 A N 6.613 129.193 122.820 -0.401 0.000 2.256 311 A HA 0.762 5.078 4.320 -0.008 0.000 0.317 311 A C -0.575 177.067 177.584 0.096 0.000 1.318 311 A CA -0.524 51.308 52.037 -0.342 0.000 0.894 311 A CB 0.484 18.869 19.000 -1.023 0.000 1.165 311 A HN 0.465 nan 8.150 nan 0.000 0.525 312 V N 4.017 124.060 119.914 0.215 0.000 2.483 312 V HA 0.607 4.722 4.120 -0.008 0.000 0.295 312 V C -0.130 175.934 176.094 -0.050 0.000 1.035 312 V CA -0.398 61.986 62.300 0.139 0.000 0.896 312 V CB 1.193 33.154 31.823 0.230 0.000 0.986 312 V HN 1.139 nan 8.190 nan 0.000 0.447 313 H N 1.746 120.611 119.070 -0.340 0.000 2.980 313 H HA 0.901 5.454 4.556 -0.006 0.000 0.367 313 H C -0.338 174.788 175.328 -0.337 0.000 1.206 313 H CA -0.129 55.556 56.048 -0.605 0.000 1.126 313 H CB 2.023 30.969 29.762 -1.361 0.000 1.838 313 H HN 0.632 nan 8.280 nan 0.000 0.552 314 S N 1.000 116.594 115.700 -0.177 0.000 3.331 314 S HA 0.276 4.741 4.470 -0.008 0.000 0.316 314 S C 0.863 175.454 174.600 -0.015 0.000 1.104 314 S CA -0.550 57.550 58.200 -0.168 0.000 0.977 314 S CB 1.051 64.089 63.200 -0.269 0.000 1.370 314 S HN 0.727 nan 8.310 nan 0.000 0.731 315 K N 0.392 120.751 120.400 -0.069 0.000 1.991 315 K HA 0.146 4.461 4.320 -0.008 0.000 0.207 315 K C 1.905 178.484 176.600 -0.034 0.000 1.045 315 K CA 1.258 57.526 56.287 -0.032 0.000 0.937 315 K CB -0.660 31.823 32.500 -0.029 0.000 0.720 315 K HN 0.630 nan 8.250 nan 0.000 0.438 316 A N -0.433 122.344 122.820 -0.072 0.000 2.169 316 A HA 0.259 4.575 4.320 -0.008 0.000 0.210 316 A C 1.223 178.748 177.584 -0.098 0.000 1.168 316 A CA 0.769 52.764 52.037 -0.071 0.000 0.813 316 A CB 0.161 19.087 19.000 -0.124 0.000 0.861 316 A HN 0.573 nan 8.150 nan 0.000 0.481 317 G N -1.053 107.667 108.800 -0.134 0.000 2.147 317 G HA2 -0.242 3.713 3.960 -0.008 0.000 0.244 317 G HA3 -0.242 3.713 3.960 -0.008 0.000 0.244 317 G C 0.576 175.394 174.900 -0.138 0.000 1.005 317 G CA 0.750 45.765 45.100 -0.141 0.000 0.713 317 G HN 0.425 nan 8.290 nan 0.000 0.515 318 L N -1.145 119.971 121.223 -0.179 0.000 2.670 318 L HA 0.387 4.723 4.340 -0.008 0.000 0.177 318 L C 2.898 179.653 176.870 -0.191 0.000 1.181 318 L CA 0.864 55.584 54.840 -0.200 0.000 0.856 318 L CB -1.010 40.862 42.059 -0.311 0.000 1.205 318 L HN 0.204 nan 8.230 nan 0.000 0.506 319 G N 0.425 109.099 108.800 -0.211 0.000 2.637 319 G HA2 -0.207 3.748 3.960 -0.008 0.000 0.215 319 G HA3 -0.207 3.748 3.960 -0.008 0.000 0.215 319 G C 1.596 176.390 174.900 -0.177 0.000 1.289 319 G CA 0.636 45.623 45.100 -0.188 0.000 0.816 319 G HN 0.144 nan 8.290 nan 0.000 0.580 320 R N -0.354 119.994 120.500 -0.253 0.000 2.096 320 R HA -0.031 4.304 4.340 -0.008 0.000 0.235 320 R C 2.908 179.097 176.300 -0.184 0.000 1.127 320 R CA 1.686 57.607 56.100 -0.298 0.000 0.968 320 R CB -0.689 29.140 30.300 -0.785 0.000 0.861 320 R HN 0.330 nan 8.270 nan 0.000 0.440 321 T N -0.141 114.283 114.554 -0.215 0.000 2.674 321 T HA -0.111 4.234 4.350 -0.008 0.000 0.265 321 T C 1.934 176.532 174.700 -0.170 0.000 1.039 321 T CA 1.543 63.535 62.100 -0.180 0.000 1.150 321 T CB -0.582 68.193 68.868 -0.156 0.000 0.864 321 T HN 0.533 nan 8.240 nan 0.000 0.427 322 G N 1.018 109.732 108.800 -0.144 0.000 2.422 322 G HA2 -0.219 3.736 3.960 -0.008 0.000 0.218 322 G HA3 -0.219 3.736 3.960 -0.008 0.000 0.218 322 G C 1.720 176.552 174.900 -0.115 0.000 1.146 322 G CA 1.489 46.516 45.100 -0.121 0.000 0.769 322 G HN 0.458 nan 8.290 nan 0.000 0.547 323 T N 1.266 115.756 114.554 -0.106 0.000 2.684 323 T HA -0.044 4.301 4.350 -0.008 0.000 0.267 323 T C 2.374 176.994 174.700 -0.134 0.000 1.036 323 T CA 0.924 62.980 62.100 -0.072 0.000 1.148 323 T CB -0.184 68.652 68.868 -0.054 0.000 0.863 323 T HN 0.138 nan 8.240 nan 0.000 0.436 324 L N 0.056 121.101 121.223 -0.296 0.000 2.109 324 L HA 0.075 4.410 4.340 -0.008 0.000 0.207 324 L C 2.423 178.955 176.870 -0.563 0.000 1.086 324 L CA 1.016 55.463 54.840 -0.655 0.000 0.760 324 L CB -0.432 40.875 42.059 -1.253 0.000 0.910 324 L HN 0.273 nan 8.230 nan 0.000 0.437 325 I N -0.125 120.220 120.570 -0.374 0.000 2.394 325 I HA -0.234 3.931 4.170 -0.008 0.000 0.251 325 I C 2.721 178.762 176.117 -0.126 0.000 1.136 325 I CA 0.940 62.047 61.300 -0.322 0.000 1.425 325 I CB -0.383 37.349 38.000 -0.446 0.000 1.079 325 I HN 0.180 nan 8.210 nan 0.000 0.425 326 A N -0.028 122.754 122.820 -0.065 0.000 1.930 326 A HA -0.199 4.116 4.320 -0.008 0.000 0.217 326 A C 2.426 180.065 177.584 0.093 0.000 1.175 326 A CA 1.509 53.569 52.037 0.038 0.000 0.627 326 A CB -1.063 17.951 19.000 0.025 0.000 0.815 326 A HN 0.523 nan 8.150 nan 0.000 0.443 327 C N -2.307 117.035 119.300 0.070 0.000 2.425 327 C HA -0.084 4.372 4.460 -0.008 0.000 0.277 327 C C 2.459 177.559 174.990 0.184 0.000 1.280 327 C CA 0.994 60.071 59.018 0.097 0.000 1.744 327 C CB -1.580 26.210 27.740 0.083 0.000 1.989 327 C HN 0.734 nan 8.230 nan 0.000 0.491 328 Y N 1.512 121.915 120.300 0.172 0.000 2.163 328 Y HA -0.112 4.434 4.550 -0.007 0.000 0.288 328 Y C 2.238 178.314 175.900 0.292 0.000 1.136 328 Y CA 1.628 59.897 58.100 0.282 0.000 1.147 328 Y CB -0.291 38.384 38.460 0.358 0.000 0.987 328 Y HN 0.243 nan 8.280 nan 0.000 0.509 329 I N -0.224 120.639 120.570 0.489 0.000 2.286 329 I HA -0.364 3.801 4.170 -0.008 0.000 0.248 329 I C 2.398 178.752 176.117 0.394 0.000 1.115 329 I CA 1.597 63.219 61.300 0.536 0.000 1.392 329 I CB -0.377 37.860 38.000 0.394 0.000 1.065 329 I HN 0.350 nan 8.210 nan 0.000 0.418 330 M N 0.118 119.877 119.600 0.265 0.000 2.175 330 M HA -0.204 4.271 4.480 -0.008 0.000 0.264 330 M C 2.405 178.825 176.300 0.200 0.000 1.063 330 M CA 1.654 57.120 55.300 0.277 0.000 1.119 330 M CB -0.251 32.457 32.600 0.180 0.000 1.377 330 M HN 0.113 nan 8.290 nan 0.000 0.415 331 K N -0.450 119.938 120.400 -0.021 0.000 2.007 331 K HA -0.150 4.165 4.320 -0.008 0.000 0.206 331 K C 1.730 177.993 176.600 -0.561 0.000 1.047 331 K CA 1.202 57.305 56.287 -0.306 0.000 0.937 331 K CB 0.029 32.210 32.500 -0.532 0.000 0.718 331 K HN 0.417 nan 8.250 nan 0.000 0.438 332 H N -1.783 117.042 119.070 -0.409 0.000 2.544 332 H HA 0.005 4.557 4.556 -0.008 0.000 0.269 332 H C 0.574 175.421 175.328 -0.803 0.000 0.970 332 H CA 0.791 56.438 56.048 -0.669 0.000 1.219 332 H CB 0.459 29.617 29.762 -1.006 0.000 1.421 332 H HN 0.284 nan 8.280 nan 0.000 0.555 333 Y N -0.406 119.838 120.300 -0.093 0.000 2.527 333 Y HA 0.266 4.811 4.550 -0.008 0.000 0.247 333 Y C 0.983 176.778 175.900 -0.174 0.000 1.138 333 Y CA -0.435 57.525 58.100 -0.233 0.000 1.228 333 Y CB 0.686 39.095 38.460 -0.085 0.000 1.252 333 Y HN -0.139 nan 8.280 nan 0.000 0.531 334 R N 0.718 121.160 120.500 -0.096 0.000 3.516 334 R HA -0.210 4.125 4.340 -0.008 0.000 0.271 334 R C -0.731 175.494 176.300 -0.125 0.000 1.098 334 R CA 0.384 56.260 56.100 -0.373 0.000 0.732 334 R CB -1.511 28.417 30.300 -0.620 0.000 1.152 334 R HN 0.341 nan 8.270 nan 0.000 0.455 335 M N 0.042 119.824 119.600 0.304 0.000 2.314 335 M HA 0.153 4.628 4.480 -0.008 0.000 0.342 335 M C 1.270 177.935 176.300 0.609 0.000 1.171 335 M CA -0.183 55.359 55.300 0.403 0.000 1.098 335 M CB 1.412 34.236 32.600 0.374 0.000 1.559 335 M HN 0.190 nan 8.290 nan 0.000 0.459 336 T N -0.442 114.413 114.554 0.500 0.000 2.813 336 T HA 0.345 4.691 4.350 -0.008 0.000 0.297 336 T C 1.145 175.944 174.700 0.166 0.000 1.036 336 T CA -0.261 62.028 62.100 0.314 0.000 1.044 336 T CB 0.931 69.930 68.868 0.218 0.000 0.993 336 T HN 0.719 nan 8.240 nan 0.000 0.535 337 A N 1.448 124.271 122.820 0.006 0.000 1.908 337 A HA 0.137 4.453 4.320 -0.008 0.000 0.218 337 A C 2.693 180.347 177.584 0.117 0.000 1.181 337 A CA 1.990 54.014 52.037 -0.022 0.000 0.627 337 A CB -1.591 17.281 19.000 -0.213 0.000 0.818 337 A HN 1.280 nan 8.150 nan 0.000 0.445 338 A N -0.274 122.678 122.820 0.221 0.000 1.877 338 A HA -0.178 4.137 4.320 -0.008 0.000 0.216 338 A C 1.936 179.670 177.584 0.250 0.000 1.186 338 A CA 1.707 53.956 52.037 0.354 0.000 0.620 338 A CB -0.549 18.667 19.000 0.360 0.000 0.822 338 A HN 0.641 nan 8.150 nan 0.000 0.443 339 E N -0.884 119.454 120.200 0.232 0.000 2.072 339 E HA -0.117 4.229 4.350 -0.008 0.000 0.191 339 E C 2.108 178.883 176.600 0.292 0.000 0.985 339 E CA 1.601 58.152 56.400 0.251 0.000 0.801 339 E CB -0.291 29.556 29.700 0.245 0.000 0.750 339 E HN 0.609 nan 8.360 nan 0.000 0.452 340 T N 1.332 116.050 114.554 0.273 0.000 2.737 340 T HA -0.105 4.240 4.350 -0.008 0.000 0.265 340 T C 2.004 176.847 174.700 0.239 0.000 1.038 340 T CA 0.852 63.123 62.100 0.285 0.000 1.144 340 T CB -0.183 68.825 68.868 0.234 0.000 0.866 340 T HN 0.089 nan 8.240 nan 0.000 0.434 341 I N 1.430 122.110 120.570 0.183 0.000 2.226 341 I HA -0.200 3.966 4.170 -0.008 0.000 0.245 341 I C 2.940 179.124 176.117 0.113 0.000 1.100 341 I CA 1.124 62.503 61.300 0.132 0.000 1.374 341 I CB -0.501 37.596 38.000 0.161 0.000 1.057 341 I HN 0.199 nan 8.210 nan 0.000 0.413 342 A N 0.656 123.568 122.820 0.152 0.000 1.883 342 A HA -0.280 4.036 4.320 -0.008 0.000 0.217 342 A C 2.294 179.975 177.584 0.163 0.000 1.186 342 A CA 1.628 53.733 52.037 0.114 0.000 0.624 342 A CB -1.209 17.886 19.000 0.157 0.000 0.822 342 A HN 0.740 nan 8.150 nan 0.000 0.444 343 W N 0.752 122.118 121.300 0.109 0.000 2.379 343 W HA -0.154 4.501 4.660 -0.008 0.000 0.307 343 W C 1.747 178.330 176.519 0.107 0.000 1.200 343 W CA 2.004 59.431 57.345 0.137 0.000 1.297 343 W CB -0.135 29.437 29.460 0.187 0.000 1.140 343 W HN 0.202 nan 8.180 nan 0.000 0.507 344 V N 1.568 121.452 119.914 -0.050 0.000 2.490 344 V HA -0.280 3.835 4.120 -0.008 0.000 0.250 344 V C 2.420 178.417 176.094 -0.161 0.000 1.061 344 V CA 1.961 64.172 62.300 -0.150 0.000 1.064 344 V CB -0.904 30.896 31.823 -0.038 0.000 0.670 344 V HN 0.165 nan 8.190 nan 0.000 0.461 345 R N -0.539 119.895 120.500 -0.111 0.000 2.148 345 R HA 0.066 4.402 4.340 -0.008 0.000 0.223 345 R C 2.204 178.435 176.300 -0.115 0.000 1.088 345 R CA 1.115 57.157 56.100 -0.097 0.000 0.985 345 R CB -0.237 29.996 30.300 -0.111 0.000 0.880 345 R HN 0.456 nan 8.270 nan 0.000 0.451 346 I N -0.299 120.159 120.570 -0.186 0.000 2.353 346 I HA -0.277 3.888 4.170 -0.008 0.000 0.248 346 I C 2.130 178.151 176.117 -0.160 0.000 1.119 346 I CA 0.860 62.070 61.300 -0.149 0.000 1.417 346 I CB -0.134 37.815 38.000 -0.085 0.000 1.078 346 I HN 0.202 nan 8.210 nan 0.000 0.421 347 C N -0.319 118.772 119.300 -0.349 0.000 2.475 347 C HA 0.005 4.461 4.460 -0.008 0.000 0.279 347 C C 1.567 176.623 174.990 0.111 0.000 1.322 347 C CA 0.152 59.101 59.018 -0.115 0.000 1.734 347 C CB -0.814 26.752 27.740 -0.290 0.000 2.005 347 C HN 0.364 nan 8.230 nan 0.000 0.495 348 R N 0.385 120.890 120.500 0.007 0.000 2.625 348 R HA 0.267 4.602 4.340 -0.008 0.000 0.286 348 R C -3.085 173.245 176.300 0.049 0.000 1.406 348 R CA -1.223 54.902 56.100 0.042 0.000 1.052 348 R CB 1.054 31.354 30.300 0.000 0.000 1.203 348 R HN 0.049 nan 8.270 nan 0.000 0.502 349 P HA 0.048 nan 4.420 nan 0.000 0.265 349 P C 0.478 177.928 177.300 0.249 0.000 1.187 349 P CA 1.367 64.591 63.100 0.206 0.000 0.766 349 P CB 0.883 32.703 31.700 0.200 0.000 0.820 350 G N 1.245 110.167 108.800 0.203 0.000 2.199 350 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.254 350 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.254 350 G C 0.395 175.203 174.900 -0.154 0.000 0.982 350 G CA 0.063 45.156 45.100 -0.011 0.000 0.632 350 G HN 0.583 nan 8.290 nan 0.000 0.529 351 S N 0.054 115.697 115.700 -0.095 0.000 2.560 351 S HA 0.449 4.914 4.470 -0.008 0.000 0.284 351 S C 0.756 175.303 174.600 -0.088 0.000 1.327 351 S CA 0.424 58.559 58.200 -0.108 0.000 1.055 351 S CB 1.531 64.683 63.200 -0.081 0.000 0.868 351 S HN 1.627 nan 8.310 nan 0.000 0.506 352 V N 2.923 122.780 119.914 -0.096 0.000 3.559 352 V HA -0.204 3.911 4.120 -0.008 0.000 0.476 352 V C -0.499 175.552 176.094 -0.073 0.000 0.682 352 V CA 0.380 62.639 62.300 -0.068 0.000 1.988 352 V CB -1.715 30.094 31.823 -0.024 0.000 2.423 352 V HN 0.737 nan 8.190 nan 0.000 0.500 353 I N 4.021 124.535 120.570 -0.093 0.000 2.474 353 I HA 0.748 4.914 4.170 -0.008 0.000 0.294 353 I C 1.355 177.427 176.117 -0.074 0.000 1.005 353 I CA 0.340 61.578 61.300 -0.102 0.000 1.113 353 I CB 1.820 39.728 38.000 -0.154 0.000 1.289 353 I HN 0.966 nan 8.210 nan 0.000 0.436 354 G N 6.679 115.441 108.800 -0.062 0.000 2.685 354 G HA2 -0.285 3.671 3.960 -0.008 0.000 0.329 354 G HA3 -0.285 3.671 3.960 -0.008 0.000 0.329 354 G C -1.544 173.344 174.900 -0.021 0.000 1.271 354 G CA 0.424 45.501 45.100 -0.038 0.000 1.003 354 G HN 0.523 nan 8.290 nan 0.000 0.549 355 P HA -0.036 nan 4.420 nan 0.000 0.220 355 P C 1.863 179.162 177.300 -0.000 0.000 1.144 355 P CA 1.889 64.983 63.100 -0.009 0.000 0.800 355 P CB -0.165 31.524 31.700 -0.019 0.000 0.772 356 Q N -0.894 118.894 119.800 -0.019 0.000 2.224 356 Q HA -0.162 4.173 4.340 -0.008 0.000 0.203 356 Q C 2.189 178.204 176.000 0.026 0.000 0.970 356 Q CA 1.044 56.845 55.803 -0.003 0.000 0.865 356 Q CB -0.369 28.343 28.738 -0.044 0.000 0.922 356 Q HN 0.470 nan 8.270 nan 0.000 0.445 357 Q N 0.364 120.155 119.800 -0.015 0.000 2.079 357 Q HA -0.172 4.163 4.340 -0.008 0.000 0.200 357 Q C 2.038 177.911 176.000 -0.211 0.000 0.974 357 Q CA 1.064 56.822 55.803 -0.076 0.000 0.840 357 Q CB 0.012 28.768 28.738 0.029 0.000 0.898 357 Q HN 0.467 nan 8.270 nan 0.000 0.430 358 Q N -0.145 119.586 119.800 -0.115 0.000 2.124 358 Q HA -0.171 4.164 4.340 -0.008 0.000 0.202 358 Q C 1.863 177.795 176.000 -0.113 0.000 0.977 358 Q CA 1.176 56.901 55.803 -0.131 0.000 0.850 358 Q CB -0.190 28.524 28.738 -0.040 0.000 0.901 358 Q HN 0.288 nan 8.270 nan 0.000 0.429 359 F N 1.426 121.271 119.950 -0.175 0.000 2.069 359 F HA -0.212 4.311 4.527 -0.008 0.000 0.298 359 F C 1.794 177.477 175.800 -0.195 0.000 1.113 359 F CA 1.374 59.274 58.000 -0.166 0.000 1.214 359 F CB -0.201 38.710 39.000 -0.148 0.000 0.978 359 F HN -0.050 nan 8.300 nan 0.000 0.474 360 L N -0.659 120.465 121.223 -0.165 0.000 2.083 360 L HA -0.215 4.120 4.340 -0.008 0.000 0.209 360 L C 2.359 179.002 176.870 -0.380 0.000 1.083 360 L CA 0.947 55.623 54.840 -0.274 0.000 0.752 360 L CB -0.932 41.051 42.059 -0.127 0.000 0.899 360 L HN 0.048 nan 8.230 nan 0.000 0.433 361 V N -0.406 119.256 119.914 -0.420 0.000 2.343 361 V HA -0.307 3.809 4.120 -0.008 0.000 0.247 361 V C 2.425 178.295 176.094 -0.375 0.000 1.051 361 V CA 1.714 63.744 62.300 -0.450 0.000 1.036 361 V CB -0.400 31.078 31.823 -0.576 0.000 0.654 361 V HN 0.462 nan 8.190 nan 0.000 0.451 362 M N -0.397 118.985 119.600 -0.362 0.000 2.156 362 M HA -0.079 4.396 4.480 -0.008 0.000 0.264 362 M C 1.991 178.054 176.300 -0.395 0.000 1.067 362 M CA 1.804 56.905 55.300 -0.331 0.000 1.131 362 M CB -0.524 31.901 32.600 -0.292 0.000 1.368 362 M HN 0.151 nan 8.290 nan 0.000 0.416 363 K N 0.477 120.554 120.400 -0.538 0.000 2.486 363 K HA -0.084 4.231 4.320 -0.008 0.000 0.194 363 K C 1.742 178.090 176.600 -0.420 0.000 1.033 363 K CA 0.397 56.367 56.287 -0.529 0.000 1.004 363 K CB -0.309 31.724 32.500 -0.777 0.000 0.798 363 K HN 0.581 nan 8.250 nan 0.000 0.495 364 Q N 0.488 120.010 119.800 -0.463 0.000 2.062 364 Q HA -0.179 4.156 4.340 -0.008 0.000 0.209 364 Q C 1.306 176.890 176.000 -0.694 0.000 0.996 364 Q CA 2.399 57.826 55.803 -0.625 0.000 0.859 364 Q CB 0.018 28.316 28.738 -0.734 0.000 0.920 364 Q HN 0.220 nan 8.270 nan 0.000 0.415 365 T N 0.933 115.192 114.554 -0.491 0.000 2.746 365 T HA -0.151 4.194 4.350 -0.008 0.000 0.267 365 T C 1.556 176.185 174.700 -0.117 0.000 1.039 365 T CA 1.291 63.226 62.100 -0.276 0.000 1.142 365 T CB -0.420 68.334 68.868 -0.191 0.000 0.866 365 T HN 0.418 nan 8.240 nan 0.000 0.444 366 N N 0.947 119.555 118.700 -0.154 0.000 2.106 366 N HA -0.044 4.691 4.740 -0.008 0.000 0.188 366 N C 1.949 177.422 175.510 -0.062 0.000 1.029 366 N CA 0.980 53.970 53.050 -0.099 0.000 0.848 366 N CB -0.165 38.242 38.487 -0.133 0.000 1.007 366 N HN 0.339 nan 8.380 nan 0.000 0.423 367 L N -0.379 120.788 121.223 -0.093 0.000 2.083 367 L HA -0.133 4.202 4.340 -0.008 0.000 0.209 367 L C 2.295 179.222 176.870 0.094 0.000 1.083 367 L CA 0.861 55.678 54.840 -0.038 0.000 0.752 367 L CB -0.431 41.591 42.059 -0.062 0.000 0.899 367 L HN 0.284 nan 8.230 nan 0.000 0.433 368 W N -0.306 120.923 121.300 -0.118 0.000 2.381 368 W HA -0.147 4.508 4.660 -0.009 0.000 0.301 368 W C 2.316 178.780 176.519 -0.092 0.000 1.205 368 W CA 0.551 57.835 57.345 -0.101 0.000 1.285 368 W CB -0.879 28.537 29.460 -0.073 0.000 1.133 368 W HN 0.101 nan 8.180 nan 0.000 0.521 369 L N 0.811 122.127 121.223 0.155 0.000 2.056 369 L HA -0.132 4.203 4.340 -0.008 0.000 0.207 369 L C 2.078 178.963 176.870 0.026 0.000 1.078 369 L CA 2.008 56.889 54.840 0.067 0.000 0.749 369 L CB -0.908 41.176 42.059 0.042 0.000 0.901 369 L HN -0.038 nan 8.230 nan 0.000 0.433 370 E N -0.887 119.317 120.200 0.007 0.000 2.204 370 E HA -0.126 4.219 4.350 -0.008 0.000 0.194 370 E C 1.971 178.552 176.600 -0.031 0.000 0.989 370 E CA 0.800 57.193 56.400 -0.011 0.000 0.824 370 E CB -0.260 29.418 29.700 -0.037 0.000 0.756 370 E HN 0.692 nan 8.360 nan 0.000 0.477 371 G N 0.941 109.689 108.800 -0.085 0.000 2.453 371 G HA2 -0.180 3.776 3.960 -0.008 0.000 0.215 371 G HA3 -0.180 3.776 3.960 -0.008 0.000 0.215 371 G C 1.163 176.038 174.900 -0.043 0.000 1.147 371 G CA 0.308 45.311 45.100 -0.161 0.000 0.802 371 G HN 0.097 nan 8.290 nan 0.000 0.535 372 D N -0.133 120.250 120.400 -0.028 0.000 2.149 372 D HA -0.044 4.592 4.640 -0.008 0.000 0.201 372 D C 2.415 178.719 176.300 0.007 0.000 0.972 372 D CA 1.452 55.439 54.000 -0.022 0.000 0.835 372 D CB -0.452 40.335 40.800 -0.022 0.000 0.966 372 D HN 0.437 nan 8.370 nan 0.000 0.476 373 Y N -0.173 120.144 120.300 0.028 0.000 2.395 373 Y HA -0.004 4.541 4.550 -0.008 0.000 0.293 373 Y C 2.131 178.063 175.900 0.053 0.000 1.123 373 Y CA 0.625 58.743 58.100 0.030 0.000 1.227 373 Y CB -1.025 37.454 38.460 0.030 0.000 1.012 373 Y HN -0.035 nan 8.280 nan 0.000 0.552 374 F N 0.630 120.543 119.950 -0.061 0.000 2.163 374 F HA -0.034 4.488 4.527 -0.008 0.000 0.297 374 F C 2.419 178.196 175.800 -0.039 0.000 1.094 374 F CA 1.518 59.491 58.000 -0.044 0.000 1.290 374 F CB -0.244 38.723 39.000 -0.055 0.000 1.017 374 F HN 0.099 nan 8.300 nan 0.000 0.483 375 R N -0.252 120.309 120.500 0.102 0.000 2.189 375 R HA -0.074 4.261 4.340 -0.008 0.000 0.218 375 R C 2.004 178.265 176.300 -0.065 0.000 1.074 375 R CA 1.168 57.274 56.100 0.009 0.000 0.991 375 R CB -0.292 30.028 30.300 0.033 0.000 0.883 375 R HN 0.451 nan 8.270 nan 0.000 0.457 376 Q N -0.127 119.638 119.800 -0.059 0.000 2.398 376 Q HA -0.016 4.320 4.340 -0.008 0.000 0.204 376 Q C 2.188 178.136 176.000 -0.087 0.000 0.932 376 Q CA 1.102 56.868 55.803 -0.062 0.000 0.916 376 Q CB 0.396 29.110 28.738 -0.040 0.000 1.024 376 Q HN 0.294 nan 8.270 nan 0.000 0.504 377 K N 0.292 120.612 120.400 -0.132 0.000 2.305 377 K HA 0.008 4.323 4.320 -0.008 0.000 0.199 377 K C 1.536 178.023 176.600 -0.188 0.000 1.047 377 K CA 0.515 56.710 56.287 -0.155 0.000 0.976 377 K CB -0.074 32.316 32.500 -0.184 0.000 0.765 377 K HN 0.010 nan 8.250 nan 0.000 0.474 378 L N 0.457 121.540 121.223 -0.234 0.000 2.477 378 L HA 0.210 4.545 4.340 -0.008 0.000 0.220 378 L C 1.474 178.271 176.870 -0.122 0.000 1.106 378 L CA 0.953 55.667 54.840 -0.209 0.000 0.851 378 L CB 0.013 41.907 42.059 -0.275 0.000 0.994 378 L HN 0.383 nan 8.230 nan 0.000 0.462 379 K N 0.054 120.395 120.400 -0.099 0.000 2.172 379 K HA 0.758 5.073 4.320 -0.008 0.000 0.276 379 K C 0.266 176.833 176.600 -0.056 0.000 1.013 379 K CA 0.009 56.257 56.287 -0.066 0.000 0.913 379 K CB 0.785 33.252 32.500 -0.054 0.000 1.055 379 K HN 0.239 nan 8.250 nan 0.000 0.461 380 G N 0.000 108.773 108.800 -0.045 0.000 5.446 380 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 380 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 380 G CA 0.000 nan 45.100 nan 0.000 0.502 380 G HN 0.000 nan 8.290 nan 0.000 0.925