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 1n8f_1_C DATA FIRST_RESID 8 DATA SEQUENCE LRIKEIKELL PPVALLQKFP ATENAANTVA HARKAIHKIL KGNDDRLLVV DATA SEQUENCE IGPCSIHDPV AAKEYATRLL ALREELKDEL EIVMRVYFEK PRTTVGWKGL DATA SEQUENCE INDPHMDNSF QINDGLRIAR KLLLDINDSG LPAAGEFLDM ITPQYLADLM DATA SEQUENCE SWGAIGARTT ESQVHRELAS GLSCPVGFKN GTDGTIKVAI DAINAAGAPH DATA SEQUENCE CFLSVTKWGH SAIVNTSGNG DCHIILRGGK EPNYSAKHVA EVKEGLNKAG DATA SEQUENCE LPAQVMIDFS HANSSKQFKK QMDVCADVCQ QIAGGEKAII GVMVESHLVE DATA SEQUENCE GNQSLESGEP LAYGKSITDA CIGWEDTDAL LRQLANAVKA RRG 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.869 176.870 -0.002 0.000 1.165 8 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 8 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 9 R N 0.693 121.191 120.500 -0.004 0.000 2.466 9 R HA 0.421 4.761 4.340 0.000 0.000 0.279 9 R C -0.572 175.722 176.300 -0.011 0.000 0.976 9 R CA -0.158 55.939 56.100 -0.006 0.000 1.081 9 R CB 0.320 30.616 30.300 -0.006 0.000 1.215 9 R HN 0.230 nan 8.270 nan 0.000 0.546 10 I N 1.980 122.544 120.570 -0.010 0.000 2.306 10 I HA 0.106 4.276 4.170 0.000 0.000 0.288 10 I C 0.916 177.027 176.117 -0.011 0.000 1.036 10 I CA -0.163 61.129 61.300 -0.014 0.000 1.221 10 I CB 1.491 39.485 38.000 -0.011 0.000 1.385 10 I HN -0.120 nan 8.210 nan 0.000 0.472 11 K N 4.052 124.444 120.400 -0.014 0.000 2.137 11 K HA 0.090 4.410 4.320 0.000 0.000 0.202 11 K C 0.583 177.181 176.600 -0.004 0.000 1.052 11 K CA 0.714 56.996 56.287 -0.007 0.000 0.961 11 K CB 0.679 33.175 32.500 -0.007 0.000 0.741 11 K HN 0.647 nan 8.250 nan 0.000 0.452 12 E N -0.362 119.831 120.200 -0.010 0.000 2.380 12 E HA 0.337 4.687 4.350 0.000 0.000 0.281 12 E C -1.571 175.024 176.600 -0.008 0.000 0.999 12 E CA -0.381 56.017 56.400 -0.004 0.000 0.800 12 E CB 1.597 31.300 29.700 0.004 0.000 1.228 12 E HN -0.079 nan 8.360 nan 0.000 0.436 13 I N 3.272 123.842 120.570 0.000 0.000 2.447 13 I HA 0.416 4.586 4.170 0.000 0.000 0.287 13 I C -0.588 175.535 176.117 0.010 0.000 1.023 13 I CA -0.698 60.603 61.300 0.002 0.000 1.083 13 I CB 1.760 39.763 38.000 0.005 0.000 1.245 13 I HN 0.295 nan 8.210 nan 0.000 0.434 14 K N 5.187 125.594 120.400 0.012 0.000 2.328 14 K HA 0.377 4.697 4.320 0.000 0.000 0.246 14 K C -0.635 175.980 176.600 0.025 0.000 0.955 14 K CA -0.954 55.346 56.287 0.021 0.000 0.817 14 K CB 1.785 34.300 32.500 0.024 0.000 1.208 14 K HN 0.464 nan 8.250 nan 0.000 0.432 15 E N 2.383 122.602 120.200 0.031 0.000 2.413 15 E HA 0.035 4.385 4.350 0.000 0.000 0.263 15 E C -0.764 175.860 176.600 0.040 0.000 1.015 15 E CA -0.344 56.080 56.400 0.039 0.000 0.916 15 E CB 0.628 30.352 29.700 0.041 0.000 0.947 15 E HN 0.301 nan 8.360 nan 0.000 0.440 16 L N 3.217 124.471 121.223 0.053 0.000 2.362 16 L HA 0.327 4.667 4.340 0.000 0.000 0.275 16 L C -0.791 176.134 176.870 0.092 0.000 0.998 16 L CA -0.744 54.130 54.840 0.057 0.000 0.820 16 L CB 1.408 43.502 42.059 0.059 0.000 1.270 16 L HN 0.579 nan 8.230 nan 0.000 0.415 17 L N 7.131 128.412 121.223 0.096 0.000 2.490 17 L HA 0.287 4.627 4.340 0.000 0.000 0.274 17 L C -1.801 175.196 176.870 0.213 0.000 1.201 17 L CA -1.413 53.502 54.840 0.125 0.000 0.869 17 L CB 0.327 42.455 42.059 0.116 0.000 1.123 17 L HN 0.539 nan 8.230 nan 0.000 0.484 18 P HA 0.181 nan 4.420 nan 0.000 0.277 18 P C -2.382 174.814 177.300 -0.173 0.000 1.240 18 P CA -1.757 61.340 63.100 -0.004 0.000 0.798 18 P CB 0.683 32.352 31.700 -0.051 0.000 0.979 19 P HA -0.195 nan 4.420 nan 0.000 0.216 19 P C 1.623 178.655 177.300 -0.447 0.000 1.154 19 P CA 1.673 64.228 63.100 -0.909 0.000 0.865 19 P CB -0.475 30.652 31.700 -0.955 0.000 0.789 20 V N -2.631 117.013 119.914 -0.450 0.000 2.568 20 V HA -0.235 3.885 4.120 0.000 0.000 0.253 20 V C 2.197 178.173 176.094 -0.197 0.000 1.072 20 V CA 1.917 63.982 62.300 -0.391 0.000 1.084 20 V CB -2.154 29.341 31.823 -0.546 0.000 0.676 20 V HN 0.054 nan 8.190 nan 0.000 0.469 21 A N 0.569 123.315 122.820 -0.123 0.000 1.898 21 A HA 0.009 4.329 4.320 0.000 0.000 0.216 21 A C 2.227 179.790 177.584 -0.035 0.000 1.181 21 A CA 1.881 53.888 52.037 -0.050 0.000 0.620 21 A CB -0.501 18.501 19.000 0.003 0.000 0.819 21 A HN 0.455 nan 8.150 nan 0.000 0.442 22 L N -0.433 120.804 121.223 0.024 0.000 2.109 22 L HA -0.034 4.306 4.340 0.000 0.000 0.207 22 L C 2.470 179.385 176.870 0.076 0.000 1.086 22 L CA 1.242 56.153 54.840 0.119 0.000 0.760 22 L CB -1.312 40.905 42.059 0.264 0.000 0.910 22 L HN 0.396 nan 8.230 nan 0.000 0.437 23 L N -0.933 120.277 121.223 -0.022 0.000 2.141 23 L HA -0.194 4.146 4.340 0.000 0.000 0.209 23 L C 2.680 179.522 176.870 -0.048 0.000 1.094 23 L CA 0.863 55.679 54.840 -0.040 0.000 0.763 23 L CB -0.367 41.615 42.059 -0.129 0.000 0.908 23 L HN 0.340 nan 8.230 nan 0.000 0.437 24 Q N -0.073 119.677 119.800 -0.082 0.000 2.163 24 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 24 Q C 2.125 178.046 176.000 -0.131 0.000 0.954 24 Q CA 1.069 56.819 55.803 -0.088 0.000 0.851 24 Q CB 0.050 28.738 28.738 -0.083 0.000 0.928 24 Q HN 0.435 nan 8.270 nan 0.000 0.459 25 K N -0.339 119.931 120.400 -0.217 0.000 2.103 25 K HA -0.030 4.290 4.320 0.000 0.000 0.204 25 K C -0.060 176.177 176.600 -0.604 0.000 1.052 25 K CA 0.694 56.697 56.287 -0.473 0.000 0.945 25 K CB 0.254 32.340 32.500 -0.690 0.000 0.722 25 K HN 0.004 nan 8.250 nan 0.000 0.443 26 F N 2.772 122.715 119.950 -0.011 0.000 2.449 26 F HA 0.335 4.862 4.527 0.000 0.000 0.329 26 F C -2.263 173.530 175.800 -0.012 0.000 1.245 26 F CA -2.452 55.543 58.000 -0.008 0.000 1.193 26 F CB 1.156 40.153 39.000 -0.005 0.000 1.425 26 F HN -0.043 nan 8.300 nan 0.000 0.544 27 P HA 0.150 nan 4.420 nan 0.000 0.275 27 P C -0.268 177.075 177.300 0.071 0.000 1.228 27 P CA -0.147 62.988 63.100 0.060 0.000 0.786 27 P CB 1.283 32.995 31.700 0.021 0.000 0.927 28 A N 2.878 125.726 122.820 0.047 0.000 2.477 28 A HA 0.380 4.700 4.320 0.000 0.000 0.246 28 A C 0.986 178.590 177.584 0.034 0.000 1.078 28 A CA 0.053 52.114 52.037 0.041 0.000 0.770 28 A CB -0.703 18.311 19.000 0.024 0.000 1.011 28 A HN 0.658 nan 8.150 nan 0.000 0.494 29 T N -0.275 114.302 114.554 0.038 0.000 2.816 29 T HA 0.267 4.617 4.350 0.000 0.000 0.282 29 T C 0.984 175.698 174.700 0.023 0.000 0.993 29 T CA 0.206 62.326 62.100 0.032 0.000 0.994 29 T CB 1.003 69.893 68.868 0.037 0.000 1.025 29 T HN 0.746 nan 8.240 nan 0.000 0.529 30 E N 0.632 120.845 120.200 0.021 0.000 2.085 30 E HA -0.236 4.114 4.350 0.000 0.000 0.194 30 E C 1.706 178.318 176.600 0.019 0.000 0.994 30 E CA 1.271 57.680 56.400 0.016 0.000 0.801 30 E CB -0.098 29.614 29.700 0.019 0.000 0.743 30 E HN 0.595 nan 8.360 nan 0.000 0.453 31 N N 0.578 119.296 118.700 0.029 0.000 2.084 31 N HA -0.153 4.587 4.740 0.000 0.000 0.190 31 N C 1.760 177.292 175.510 0.036 0.000 1.030 31 N CA 1.398 54.471 53.050 0.039 0.000 0.849 31 N CB -0.532 37.980 38.487 0.041 0.000 1.012 31 N HN 0.242 nan 8.380 nan 0.000 0.423 32 A N 1.073 123.912 122.820 0.032 0.000 1.908 32 A HA -0.013 4.307 4.320 0.000 0.000 0.218 32 A C 2.377 179.972 177.584 0.018 0.000 1.181 32 A CA 2.021 54.077 52.037 0.032 0.000 0.627 32 A CB -0.788 18.233 19.000 0.035 0.000 0.818 32 A HN 0.338 nan 8.150 nan 0.000 0.445 33 A N 0.104 122.926 122.820 0.004 0.000 1.898 33 A HA -0.204 4.116 4.320 0.000 0.000 0.216 33 A C 1.918 179.460 177.584 -0.070 0.000 1.181 33 A CA 1.669 53.693 52.037 -0.022 0.000 0.620 33 A CB -0.842 18.145 19.000 -0.022 0.000 0.819 33 A HN 0.719 nan 8.150 nan 0.000 0.442 34 N N -0.809 117.846 118.700 -0.075 0.000 2.120 34 N HA -0.125 4.615 4.740 0.000 0.000 0.188 34 N C 1.661 177.079 175.510 -0.154 0.000 1.024 34 N CA 1.689 54.626 53.050 -0.188 0.000 0.852 34 N CB -0.238 38.244 38.487 -0.008 0.000 1.003 34 N HN 0.450 nan 8.380 nan 0.000 0.424 35 T N 0.572 115.137 114.554 0.020 0.000 2.720 35 T HA -0.103 4.247 4.350 0.000 0.000 0.268 35 T C 2.120 176.853 174.700 0.056 0.000 1.037 35 T CA 0.931 63.081 62.100 0.083 0.000 1.144 35 T CB -0.267 68.646 68.868 0.075 0.000 0.864 35 T HN 0.014 nan 8.240 nan 0.000 0.444 36 V N 1.632 121.557 119.914 0.018 0.000 2.307 36 V HA -0.122 3.998 4.120 0.000 0.000 0.245 36 V C 2.904 179.000 176.094 0.003 0.000 1.045 36 V CA 1.599 63.917 62.300 0.030 0.000 1.024 36 V CB -1.280 30.559 31.823 0.026 0.000 0.651 36 V HN 0.518 nan 8.190 nan 0.000 0.449 37 A N -0.648 122.120 122.820 -0.087 0.000 1.908 37 A HA -0.265 4.055 4.320 0.000 0.000 0.218 37 A C 2.111 179.653 177.584 -0.071 0.000 1.181 37 A CA 2.077 54.037 52.037 -0.128 0.000 0.627 37 A CB -0.768 18.082 19.000 -0.250 0.000 0.818 37 A HN 0.675 nan 8.150 nan 0.000 0.445 38 H N -0.504 118.593 119.070 0.046 0.000 2.363 38 H HA 0.077 4.633 4.556 0.000 0.000 0.301 38 H C 2.561 177.924 175.328 0.059 0.000 1.074 38 H CA 1.268 57.344 56.048 0.048 0.000 1.354 38 H CB -0.748 29.038 29.762 0.040 0.000 1.397 38 H HN 0.523 nan 8.280 nan 0.000 0.516 39 A N 1.521 124.449 122.820 0.180 0.000 1.877 39 A HA -0.169 4.151 4.320 0.000 0.000 0.216 39 A C 2.521 180.192 177.584 0.145 0.000 1.186 39 A CA 1.314 53.436 52.037 0.142 0.000 0.620 39 A CB -0.389 18.687 19.000 0.127 0.000 0.822 39 A HN 0.292 nan 8.150 nan 0.000 0.443 40 R N -0.493 120.087 120.500 0.134 0.000 2.091 40 R HA -0.147 4.193 4.340 0.000 0.000 0.238 40 R C 2.390 178.782 176.300 0.153 0.000 1.136 40 R CA 1.726 57.910 56.100 0.140 0.000 0.959 40 R CB -0.285 30.070 30.300 0.091 0.000 0.856 40 R HN 0.607 nan 8.270 nan 0.000 0.437 41 K N 0.574 121.056 120.400 0.135 0.000 2.057 41 K HA -0.099 4.221 4.320 0.000 0.000 0.206 41 K C 2.077 178.785 176.600 0.179 0.000 1.050 41 K CA 1.297 57.677 56.287 0.155 0.000 0.935 41 K CB -0.072 32.511 32.500 0.138 0.000 0.715 41 K HN 0.153 nan 8.250 nan 0.000 0.439 42 A N 1.418 124.326 122.820 0.147 0.000 1.902 42 A HA -0.146 4.174 4.320 0.000 0.000 0.217 42 A C 2.076 179.724 177.584 0.107 0.000 1.181 42 A CA 1.540 53.643 52.037 0.110 0.000 0.623 42 A CB -0.575 18.477 19.000 0.088 0.000 0.818 42 A HN 0.348 nan 8.150 nan 0.000 0.443 43 I N -1.434 119.218 120.570 0.138 0.000 2.252 43 I HA -0.250 3.920 4.170 0.000 0.000 0.245 43 I C 2.512 178.727 176.117 0.165 0.000 1.102 43 I CA 1.759 63.146 61.300 0.145 0.000 1.385 43 I CB -0.555 37.577 38.000 0.219 0.000 1.064 43 I HN 0.579 nan 8.210 nan 0.000 0.414 44 H N 1.947 121.081 119.070 0.107 0.000 2.319 44 H HA -0.190 4.366 4.556 0.000 0.000 0.297 44 H C 2.113 177.485 175.328 0.072 0.000 1.097 44 H CA 1.923 58.028 56.048 0.094 0.000 1.285 44 H CB -0.008 29.802 29.762 0.080 0.000 1.368 44 H HN 0.128 nan 8.280 nan 0.000 0.495 45 K N -0.231 120.173 120.400 0.006 0.000 2.147 45 K HA -0.099 4.221 4.320 0.000 0.000 0.205 45 K C 2.316 178.877 176.600 -0.066 0.000 1.049 45 K CA 1.529 57.779 56.287 -0.061 0.000 0.936 45 K CB 0.004 32.526 32.500 0.035 0.000 0.722 45 K HN 0.391 nan 8.250 nan 0.000 0.446 46 I N 0.932 121.488 120.570 -0.025 0.000 2.286 46 I HA -0.243 3.927 4.170 0.000 0.000 0.245 46 I C 2.118 178.210 176.117 -0.041 0.000 1.104 46 I CA 1.043 62.327 61.300 -0.026 0.000 1.397 46 I CB -0.164 37.827 38.000 -0.015 0.000 1.072 46 I HN 0.098 nan 8.210 nan 0.000 0.417 47 L N 0.467 121.670 121.223 -0.034 0.000 2.201 47 L HA -0.154 4.186 4.340 0.000 0.000 0.212 47 L C 1.991 178.826 176.870 -0.058 0.000 1.105 47 L CA 0.958 55.788 54.840 -0.017 0.000 0.775 47 L CB -0.439 41.656 42.059 0.061 0.000 0.913 47 L HN 0.153 nan 8.230 nan 0.000 0.440 48 K N 0.279 120.590 120.400 -0.148 0.000 2.458 48 K HA 0.146 4.466 4.320 0.000 0.000 0.194 48 K C 1.314 177.868 176.600 -0.077 0.000 1.024 48 K CA 0.738 56.937 56.287 -0.147 0.000 1.108 48 K CB 0.070 32.399 32.500 -0.284 0.000 0.846 48 K HN 0.339 nan 8.250 nan 0.000 0.518 49 G N 1.886 110.652 108.800 -0.056 0.000 2.166 49 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 49 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 49 G C 0.427 175.311 174.900 -0.027 0.000 0.986 49 G CA 0.562 45.643 45.100 -0.031 0.000 0.683 49 G HN 0.521 nan 8.290 nan 0.000 0.527 50 N N 0.260 118.937 118.700 -0.037 0.000 2.313 50 N HA 0.311 5.051 4.740 0.000 0.000 0.207 50 N C -0.376 175.127 175.510 -0.012 0.000 1.141 50 N CA 0.320 53.358 53.050 -0.021 0.000 0.830 50 N CB 0.300 38.774 38.487 -0.021 0.000 1.008 50 N HN 0.445 nan 8.380 nan 0.000 0.481 51 D N -0.235 120.156 120.400 -0.014 0.000 2.931 51 D HA 0.030 4.670 4.640 0.000 0.000 0.215 51 D C -0.884 175.409 176.300 -0.011 0.000 1.297 51 D CA -0.687 53.308 54.000 -0.008 0.000 0.892 51 D CB 1.137 41.934 40.800 -0.004 0.000 1.642 51 D HN 0.049 nan 8.370 nan 0.000 0.560 52 D N 1.599 121.994 120.400 -0.009 0.000 2.328 52 D HA 0.084 4.724 4.640 0.000 0.000 0.226 52 D C 0.365 176.658 176.300 -0.012 0.000 1.066 52 D CA -0.039 53.955 54.000 -0.009 0.000 0.861 52 D CB 0.123 40.920 40.800 -0.006 0.000 0.912 52 D HN 0.107 nan 8.370 nan 0.000 0.521 53 R N -0.304 120.187 120.500 -0.014 0.000 2.649 53 R HA 0.465 4.805 4.340 0.000 0.000 0.270 53 R C -0.590 175.693 176.300 -0.028 0.000 1.105 53 R CA -0.893 55.196 56.100 -0.018 0.000 1.193 53 R CB 0.681 30.971 30.300 -0.016 0.000 1.120 53 R HN 0.134 nan 8.270 nan 0.000 0.561 54 L N 1.968 123.169 121.223 -0.035 0.000 2.322 54 L HA 0.314 4.654 4.340 0.000 0.000 0.281 54 L C -1.209 175.613 176.870 -0.080 0.000 1.014 54 L CA -0.733 54.075 54.840 -0.053 0.000 0.815 54 L CB 1.474 43.508 42.059 -0.042 0.000 1.247 54 L HN 0.392 nan 8.230 nan 0.000 0.421 55 L N 6.578 127.733 121.223 -0.114 0.000 2.319 55 L HA 0.511 4.851 4.340 0.000 0.000 0.280 55 L C -1.006 175.738 176.870 -0.211 0.000 1.099 55 L CA 0.277 55.020 54.840 -0.161 0.000 0.828 55 L CB 0.997 42.932 42.059 -0.207 0.000 1.150 55 L HN 0.415 nan 8.230 nan 0.000 0.442 56 V N 6.399 126.193 119.914 -0.200 0.000 2.349 56 V HA 0.318 4.438 4.120 0.000 0.000 0.284 56 V C -0.241 175.711 176.094 -0.237 0.000 1.014 56 V CA -0.687 61.481 62.300 -0.221 0.000 0.826 56 V CB 1.505 33.234 31.823 -0.157 0.000 1.009 56 V HN 0.520 nan 8.190 nan 0.000 0.431 57 V N 7.099 126.821 119.914 -0.320 0.000 2.304 57 V HA 0.463 4.583 4.120 0.000 0.000 0.262 57 V C -0.101 175.880 176.094 -0.188 0.000 1.061 57 V CA -0.052 62.075 62.300 -0.289 0.000 0.872 57 V CB 0.954 32.487 31.823 -0.484 0.000 1.077 57 V HN 0.747 nan 8.190 nan 0.000 0.480 58 I N 3.714 124.224 120.570 -0.100 0.000 2.608 58 I HA 0.950 5.120 4.170 0.000 0.000 0.295 58 I C 0.213 176.342 176.117 0.022 0.000 1.049 58 I CA 0.090 61.356 61.300 -0.056 0.000 1.063 58 I CB 2.081 40.064 38.000 -0.028 0.000 1.248 58 I HN 0.712 nan 8.210 nan 0.000 0.424 59 G N 5.359 114.116 108.800 -0.072 0.000 2.341 59 G HA2 0.181 4.141 3.960 0.000 0.000 0.293 59 G HA3 0.181 4.141 3.960 0.000 0.000 0.293 59 G C -3.346 171.290 174.900 -0.440 0.000 1.298 59 G CA -0.883 44.043 45.100 -0.291 0.000 0.868 59 G HN 0.359 nan 8.290 nan 0.000 0.540 60 P HA 0.174 nan 4.420 nan 0.000 0.267 60 P C 1.228 178.338 177.300 -0.318 0.000 1.201 60 P CA 0.039 62.839 63.100 -0.500 0.000 0.775 60 P CB 0.894 32.208 31.700 -0.644 0.000 0.854 61 C N 1.534 120.723 119.300 -0.186 0.000 2.440 61 C HA 0.010 4.470 4.460 0.000 0.000 0.278 61 C C 0.845 175.764 174.990 -0.120 0.000 1.295 61 C CA 1.582 60.497 59.018 -0.171 0.000 1.738 61 C CB -1.456 26.251 27.740 -0.055 0.000 1.987 61 C HN 0.731 nan 8.230 nan 0.000 0.492 62 S N -0.136 115.568 115.700 0.008 0.000 2.550 62 S HA 0.641 5.111 4.470 0.000 0.000 0.270 62 S C -1.226 173.485 174.600 0.185 0.000 1.145 62 S CA -0.782 57.500 58.200 0.137 0.000 0.852 62 S CB 0.899 64.286 63.200 0.311 0.000 1.119 62 S HN 0.174 nan 8.310 nan 0.000 0.465 63 I N 4.126 124.797 120.570 0.167 0.000 2.342 63 I HA 0.366 4.536 4.170 0.000 0.000 0.291 63 I C 1.076 177.455 176.117 0.437 0.000 1.010 63 I CA -0.224 61.179 61.300 0.172 0.000 1.308 63 I CB 0.751 38.761 38.000 0.017 0.000 1.400 63 I HN 1.101 nan 8.210 nan 0.000 0.488 64 H N 2.782 121.991 119.070 0.232 0.000 3.680 64 H HA 0.286 4.842 4.556 0.000 0.000 0.260 64 H C -0.895 174.496 175.328 0.105 0.000 1.183 64 H CA -0.240 55.931 56.048 0.204 0.000 1.159 64 H CB 1.086 30.805 29.762 -0.073 0.000 1.567 64 H HN 0.519 nan 8.280 nan 0.000 0.648 65 D N 1.388 121.582 120.400 -0.343 0.000 2.478 65 D HA 0.277 4.917 4.640 0.000 0.000 0.240 65 D C -2.197 174.044 176.300 -0.097 0.000 1.364 65 D CA -1.736 52.114 54.000 -0.250 0.000 0.987 65 D CB 2.326 42.864 40.800 -0.438 0.000 1.328 65 D HN -0.150 nan 8.370 nan 0.000 0.584 66 P HA -0.153 nan 4.420 nan 0.000 0.216 66 P C 1.477 178.791 177.300 0.024 0.000 1.150 66 P CA 0.600 63.716 63.100 0.027 0.000 0.837 66 P CB 0.377 32.097 31.700 0.034 0.000 0.786 67 V N 0.440 120.374 119.914 0.032 0.000 2.233 67 V HA -0.287 3.833 4.120 0.000 0.000 0.247 67 V C 2.494 178.646 176.094 0.097 0.000 1.050 67 V CA 2.454 64.797 62.300 0.071 0.000 1.010 67 V CB -1.839 30.050 31.823 0.109 0.000 0.637 67 V HN 0.114 nan 8.190 nan 0.000 0.444 68 A N -0.089 122.775 122.820 0.073 0.000 1.933 68 A HA -0.091 4.229 4.320 0.000 0.000 0.218 68 A C 2.413 180.012 177.584 0.025 0.000 1.175 68 A CA 2.107 54.142 52.037 -0.003 0.000 0.628 68 A CB -0.833 17.974 19.000 -0.322 0.000 0.814 68 A HN 0.610 nan 8.150 nan 0.000 0.444 69 A N -0.112 122.705 122.820 -0.005 0.000 1.908 69 A HA -0.187 4.133 4.320 0.000 0.000 0.218 69 A C 2.112 179.724 177.584 0.047 0.000 1.181 69 A CA 1.849 53.879 52.037 -0.011 0.000 0.627 69 A CB -0.413 18.573 19.000 -0.022 0.000 0.818 69 A HN 0.548 nan 8.150 nan 0.000 0.445 70 K N -0.755 119.671 120.400 0.043 0.000 2.155 70 K HA -0.127 4.193 4.320 0.000 0.000 0.203 70 K C 2.076 178.690 176.600 0.024 0.000 1.052 70 K CA 1.287 57.596 56.287 0.037 0.000 0.948 70 K CB -0.057 32.460 32.500 0.029 0.000 0.728 70 K HN 0.741 nan 8.250 nan 0.000 0.448 71 E N 0.326 120.547 120.200 0.035 0.000 2.072 71 E HA -0.216 4.135 4.350 0.000 0.000 0.190 71 E C 1.866 178.414 176.600 -0.087 0.000 0.982 71 E CA 0.848 57.242 56.400 -0.011 0.000 0.803 71 E CB -0.126 29.604 29.700 0.049 0.000 0.755 71 E HN 0.304 nan 8.360 nan 0.000 0.453 72 Y N 0.776 120.985 120.300 -0.152 0.000 2.181 72 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 72 Y C 2.136 177.936 175.900 -0.168 0.000 1.146 72 Y CA 1.911 59.885 58.100 -0.210 0.000 1.164 72 Y CB -0.467 37.909 38.460 -0.141 0.000 0.982 72 Y HN 0.171 nan 8.280 nan 0.000 0.515 73 A N -0.725 122.137 122.820 0.070 0.000 1.908 73 A HA -0.219 4.101 4.320 0.000 0.000 0.218 73 A C 2.219 179.761 177.584 -0.070 0.000 1.181 73 A CA 2.378 54.434 52.037 0.032 0.000 0.627 73 A CB -1.356 17.679 19.000 0.058 0.000 0.818 73 A HN 0.517 nan 8.150 nan 0.000 0.445 74 T N -0.367 114.127 114.554 -0.100 0.000 2.708 74 T HA -0.136 4.214 4.350 0.000 0.000 0.266 74 T C 2.071 176.668 174.700 -0.171 0.000 1.037 74 T CA 1.556 63.591 62.100 -0.108 0.000 1.146 74 T CB -0.233 68.577 68.868 -0.097 0.000 0.865 74 T HN 0.529 nan 8.240 nan 0.000 0.435 75 R N 0.249 120.542 120.500 -0.344 0.000 2.081 75 R HA 0.019 4.359 4.340 0.000 0.000 0.235 75 R C 2.409 178.598 176.300 -0.186 0.000 1.131 75 R CA 0.959 56.783 56.100 -0.461 0.000 0.960 75 R CB -0.611 28.926 30.300 -1.272 0.000 0.856 75 R HN 0.220 nan 8.270 nan 0.000 0.436 76 L N 1.092 122.178 121.223 -0.227 0.000 2.046 76 L HA -0.129 4.211 4.340 0.000 0.000 0.208 76 L C 2.097 178.980 176.870 0.022 0.000 1.077 76 L CA 1.375 56.221 54.840 0.011 0.000 0.747 76 L CB -0.537 41.473 42.059 -0.082 0.000 0.896 76 L HN 0.112 nan 8.230 nan 0.000 0.432 77 L N -0.132 121.082 121.223 -0.016 0.000 2.079 77 L HA -0.150 4.190 4.340 0.000 0.000 0.210 77 L C 2.477 179.353 176.870 0.010 0.000 1.081 77 L CA 2.069 56.911 54.840 0.003 0.000 0.752 77 L CB -1.082 40.974 42.059 -0.005 0.000 0.896 77 L HN 0.298 nan 8.230 nan 0.000 0.433 78 A N -0.504 122.320 122.820 0.007 0.000 1.877 78 A HA -0.177 4.143 4.320 0.000 0.000 0.216 78 A C 2.246 179.852 177.584 0.037 0.000 1.186 78 A CA 2.070 54.120 52.037 0.020 0.000 0.620 78 A CB -0.899 18.114 19.000 0.022 0.000 0.822 78 A HN 0.504 nan 8.150 nan 0.000 0.443 79 L N -1.101 120.161 121.223 0.064 0.000 2.141 79 L HA -0.124 4.216 4.340 0.000 0.000 0.209 79 L C 2.749 179.632 176.870 0.021 0.000 1.094 79 L CA 1.438 56.307 54.840 0.048 0.000 0.763 79 L CB -0.495 41.600 42.059 0.060 0.000 0.908 79 L HN 0.497 nan 8.230 nan 0.000 0.437 80 R N 0.862 121.376 120.500 0.022 0.000 2.096 80 R HA -0.183 4.157 4.340 0.000 0.000 0.235 80 R C 1.864 178.169 176.300 0.008 0.000 1.127 80 R CA 1.611 57.718 56.100 0.012 0.000 0.968 80 R CB -0.013 30.298 30.300 0.018 0.000 0.861 80 R HN 0.451 nan 8.270 nan 0.000 0.440 81 E N -0.289 119.917 120.200 0.010 0.000 2.230 81 E HA -0.141 4.209 4.350 0.000 0.000 0.192 81 E C 1.706 178.308 176.600 0.004 0.000 0.987 81 E CA 0.725 57.128 56.400 0.006 0.000 0.841 81 E CB 0.118 29.823 29.700 0.007 0.000 0.783 81 E HN 0.470 nan 8.360 nan 0.000 0.481 82 E N 0.841 121.045 120.200 0.007 0.000 2.112 82 E HA -0.072 4.278 4.350 0.000 0.000 0.190 82 E C 1.425 178.024 176.600 -0.001 0.000 0.979 82 E CA 0.511 56.914 56.400 0.004 0.000 0.814 82 E CB 0.277 29.983 29.700 0.009 0.000 0.762 82 E HN 0.186 nan 8.360 nan 0.000 0.460 83 L N 1.244 122.465 121.223 -0.004 0.000 2.700 83 L HA 0.145 4.485 4.340 0.000 0.000 0.234 83 L C 1.589 178.453 176.870 -0.010 0.000 1.156 83 L CA -0.191 54.643 54.840 -0.009 0.000 0.946 83 L CB 0.187 42.237 42.059 -0.016 0.000 1.216 83 L HN 0.003 nan 8.230 nan 0.000 0.493 84 K N -1.059 119.337 120.400 -0.007 0.000 2.281 84 K HA -0.187 4.133 4.320 0.000 0.000 0.203 84 K C 1.086 177.681 176.600 -0.009 0.000 1.046 84 K CA 1.551 57.833 56.287 -0.008 0.000 0.938 84 K CB -0.313 32.183 32.500 -0.006 0.000 0.737 84 K HN 0.066 nan 8.250 nan 0.000 0.458 85 D N 0.368 120.763 120.400 -0.009 0.000 2.224 85 D HA -0.077 4.563 4.640 0.000 0.000 0.205 85 D C 1.108 177.403 176.300 -0.010 0.000 0.965 85 D CA 0.993 54.988 54.000 -0.009 0.000 0.852 85 D CB 0.150 40.946 40.800 -0.007 0.000 0.947 85 D HN 0.409 nan 8.370 nan 0.000 0.494 86 E N -0.907 119.286 120.200 -0.012 0.000 2.364 86 E HA 0.277 4.627 4.350 0.000 0.000 0.203 86 E C 0.204 176.793 176.600 -0.019 0.000 0.888 86 E CA 0.173 56.565 56.400 -0.013 0.000 0.989 86 E CB 0.807 30.500 29.700 -0.013 0.000 0.985 86 E HN 0.135 nan 8.360 nan 0.000 0.499 87 L N 0.217 121.427 121.223 -0.021 0.000 2.354 87 L HA 0.576 4.916 4.340 0.000 0.000 0.264 87 L C -0.505 176.349 176.870 -0.027 0.000 1.008 87 L CA -1.120 53.702 54.840 -0.031 0.000 0.819 87 L CB 1.943 43.979 42.059 -0.037 0.000 1.339 87 L HN -0.210 nan 8.230 nan 0.000 0.420 88 E N 2.288 122.465 120.200 -0.037 0.000 2.376 88 E HA 0.406 4.756 4.350 0.000 0.000 0.236 88 E C -1.028 175.546 176.600 -0.044 0.000 0.962 88 E CA -0.220 56.163 56.400 -0.028 0.000 0.768 88 E CB 0.392 30.078 29.700 -0.023 0.000 1.236 88 E HN 0.399 nan 8.360 nan 0.000 0.431 89 I N 3.766 124.319 120.570 -0.029 0.000 2.471 89 I HA 0.205 4.375 4.170 0.000 0.000 0.286 89 I C -0.414 175.696 176.117 -0.013 0.000 1.079 89 I CA -0.644 60.638 61.300 -0.031 0.000 1.398 89 I CB 0.933 38.926 38.000 -0.012 0.000 1.403 89 I HN 0.196 nan 8.210 nan 0.000 0.530 90 V N 7.459 127.353 119.914 -0.033 0.000 2.531 90 V HA 0.314 4.434 4.120 0.000 0.000 0.301 90 V C 0.019 176.123 176.094 0.016 0.000 1.034 90 V CA -0.675 61.623 62.300 -0.003 0.000 0.865 90 V CB 1.854 33.658 31.823 -0.031 0.000 0.995 90 V HN 0.723 nan 8.190 nan 0.000 0.424 91 M N 4.689 124.326 119.600 0.063 0.000 2.217 91 M HA 0.425 4.905 4.480 0.000 0.000 0.354 91 M C 0.239 176.581 176.300 0.070 0.000 1.225 91 M CA -0.226 55.128 55.300 0.090 0.000 1.137 91 M CB 0.463 33.138 32.600 0.125 0.000 1.576 91 M HN 0.569 nan 8.290 nan 0.000 0.461 92 R N 3.696 124.216 120.500 0.034 0.000 2.291 92 R HA 0.267 4.607 4.340 0.000 0.000 0.333 92 R C -1.050 175.256 176.300 0.010 0.000 1.082 92 R CA -0.173 55.968 56.100 0.069 0.000 0.948 92 R CB 0.169 30.384 30.300 -0.142 0.000 1.009 92 R HN 0.546 nan 8.270 nan 0.000 0.460 93 V N 5.544 125.483 119.914 0.042 0.000 2.271 93 V HA 0.136 4.256 4.120 0.000 0.000 0.259 93 V C -0.897 174.934 176.094 -0.437 0.000 1.030 93 V CA -0.783 61.362 62.300 -0.258 0.000 0.957 93 V CB -0.197 31.457 31.823 -0.283 0.000 1.186 93 V HN 0.576 nan 8.190 nan 0.000 0.471 94 Y N 1.938 121.940 120.300 -0.496 0.000 2.436 94 Y HA 0.396 4.946 4.550 0.000 0.000 0.343 94 Y C 0.828 176.469 175.900 -0.432 0.000 1.008 94 Y CA -0.898 56.967 58.100 -0.392 0.000 1.241 94 Y CB 0.560 38.913 38.460 -0.178 0.000 1.153 94 Y HN 0.474 nan 8.280 nan 0.000 0.521 95 F N 0.229 120.140 119.950 -0.064 0.000 2.721 95 F HA 0.202 4.729 4.527 0.000 0.000 0.301 95 F C 0.382 176.071 175.800 -0.185 0.000 1.096 95 F CA 0.024 57.959 58.000 -0.108 0.000 1.308 95 F CB 0.639 39.556 39.000 -0.138 0.000 1.086 95 F HN 0.285 nan 8.300 nan 0.000 0.587 96 E N 1.269 121.446 120.200 -0.039 0.000 2.234 96 E HA 0.360 4.710 4.350 0.000 0.000 0.266 96 E C -0.824 175.733 176.600 -0.071 0.000 0.877 96 E CA -0.963 55.374 56.400 -0.105 0.000 0.758 96 E CB 2.076 31.710 29.700 -0.109 0.000 1.170 96 E HN -0.178 nan 8.360 nan 0.000 0.415 97 K N 2.873 123.209 120.400 -0.108 0.000 2.426 97 K HA 0.402 4.722 4.320 0.000 0.000 0.254 97 K C -2.628 173.954 176.600 -0.030 0.000 0.936 97 K CA -2.271 53.995 56.287 -0.034 0.000 0.801 97 K CB 2.122 34.604 32.500 -0.030 0.000 1.139 97 K HN 0.357 nan 8.250 nan 0.000 0.424 98 P HA 0.294 nan 4.420 nan 0.000 0.292 98 P C -0.549 176.760 177.300 0.015 0.000 1.326 98 P CA -0.642 62.456 63.100 -0.005 0.000 0.787 98 P CB 0.830 32.519 31.700 -0.019 0.000 0.903 99 R N 2.175 122.687 120.500 0.020 0.000 2.500 99 R HA 0.277 4.618 4.340 0.000 0.000 0.275 99 R C 1.485 177.804 176.300 0.031 0.000 1.051 99 R CA -0.469 55.655 56.100 0.038 0.000 1.088 99 R CB -0.593 29.738 30.300 0.050 0.000 1.063 99 R HN 0.379 nan 8.270 nan 0.000 0.511 100 T N 0.224 114.801 114.554 0.039 0.000 2.833 100 T HA -0.154 4.196 4.350 0.000 0.000 0.269 100 T C 1.293 176.010 174.700 0.028 0.000 1.054 100 T CA 2.246 64.366 62.100 0.032 0.000 1.135 100 T CB 0.140 69.031 68.868 0.038 0.000 0.869 100 T HN 0.687 nan 8.240 nan 0.000 0.466 101 T N -0.396 114.178 114.554 0.034 0.000 3.422 101 T HA 0.399 4.749 4.350 0.000 0.000 0.179 101 T C -0.561 174.161 174.700 0.037 0.000 0.946 101 T CA 0.374 62.493 62.100 0.032 0.000 1.025 101 T CB 0.020 68.907 68.868 0.032 0.000 1.298 101 T HN 0.117 nan 8.240 nan 0.000 0.312 102 V N -0.766 119.177 119.914 0.048 0.000 3.102 102 V HA 1.018 5.138 4.120 0.000 0.000 0.312 102 V C 0.124 176.268 176.094 0.082 0.000 1.135 102 V CA -0.001 62.336 62.300 0.061 0.000 1.022 102 V CB 1.003 32.863 31.823 0.062 0.000 1.056 102 V HN 1.233 nan 8.190 nan 0.000 0.436 103 G N -0.245 108.621 108.800 0.110 0.000 2.369 103 G HA2 0.216 4.176 3.960 0.000 0.000 0.293 103 G HA3 0.216 4.176 3.960 0.000 0.000 0.293 103 G C -1.863 173.162 174.900 0.208 0.000 1.301 103 G CA -0.388 44.803 45.100 0.152 0.000 0.913 103 G HN 1.782 nan 8.290 nan 0.000 0.540 104 W N 1.903 123.229 121.300 0.044 0.000 2.489 104 W HA 0.510 5.170 4.660 -0.000 0.000 0.327 104 W C 1.231 177.786 176.519 0.060 0.000 1.436 104 W CA 0.138 57.509 57.345 0.044 0.000 1.315 104 W CB 0.578 30.042 29.460 0.007 0.000 1.373 104 W HN 0.481 nan 8.180 nan 0.000 0.557 105 K N 5.073 125.253 120.400 -0.366 0.000 2.444 105 K HA 0.345 4.665 4.320 0.000 0.000 0.193 105 K C 0.727 176.904 176.600 -0.705 0.000 1.024 105 K CA 0.581 56.638 56.287 -0.383 0.000 1.077 105 K CB -0.018 32.372 32.500 -0.184 0.000 0.833 105 K HN 0.699 nan 8.250 nan 0.000 0.517 106 G N 0.525 108.326 108.800 -1.665 0.000 2.381 106 G HA2 -0.183 3.777 3.960 0.000 0.000 0.672 106 G HA3 -0.183 3.777 3.960 0.000 0.000 0.672 106 G C -0.069 174.208 174.900 -1.038 0.000 1.324 106 G CA -0.653 43.507 45.100 -1.565 0.000 0.975 106 G HN 0.074 nan 8.290 nan 0.000 0.593 107 L N 0.244 121.333 121.223 -0.224 0.000 2.046 107 L HA 0.078 4.418 4.340 0.000 0.000 0.208 107 L C 2.835 179.695 176.870 -0.016 0.000 1.077 107 L CA 1.945 56.903 54.840 0.197 0.000 0.747 107 L CB -0.404 41.875 42.059 0.367 0.000 0.896 107 L HN 0.657 nan 8.230 nan 0.000 0.432 108 I N -0.061 120.443 120.570 -0.109 0.000 2.179 108 I HA -0.338 3.832 4.170 0.000 0.000 0.242 108 I C 2.379 178.412 176.117 -0.140 0.000 1.088 108 I CA 1.782 62.974 61.300 -0.179 0.000 1.357 108 I CB -0.595 37.280 38.000 -0.208 0.000 1.051 108 I HN 0.466 nan 8.210 nan 0.000 0.409 109 N N 0.138 118.754 118.700 -0.139 0.000 2.244 109 N HA -0.171 4.569 4.740 0.000 0.000 0.183 109 N C 0.083 175.638 175.510 0.075 0.000 1.016 109 N CA 1.289 54.312 53.050 -0.043 0.000 0.866 109 N CB 0.300 38.743 38.487 -0.073 0.000 0.980 109 N HN 0.232 nan 8.380 nan 0.000 0.430 110 D N -0.966 119.431 120.400 -0.005 0.000 2.934 110 D HA 0.174 4.814 4.640 0.000 0.000 0.249 110 D C -1.964 174.451 176.300 0.192 0.000 1.293 110 D CA -1.167 52.857 54.000 0.040 0.000 0.812 110 D CB 1.045 41.855 40.800 0.016 0.000 1.439 110 D HN 0.041 nan 8.370 nan 0.000 0.555 111 P HA -0.181 nan 4.420 nan 0.000 0.216 111 P C 0.778 178.131 177.300 0.088 0.000 1.150 111 P CA 1.311 64.427 63.100 0.027 0.000 0.843 111 P CB 0.014 31.599 31.700 -0.192 0.000 0.787 112 H N -0.879 118.246 119.070 0.091 0.000 2.547 112 H HA 0.261 4.817 4.556 0.000 0.000 0.266 112 H C 0.835 176.157 175.328 -0.010 0.000 0.988 112 H CA -0.385 55.681 56.048 0.029 0.000 1.147 112 H CB -0.839 28.923 29.762 -0.001 0.000 1.365 112 H HN -0.056 nan 8.280 nan 0.000 0.589 113 M N 1.962 121.626 119.600 0.106 0.000 2.210 113 M HA -0.220 4.260 4.480 0.000 0.000 0.198 113 M C -0.596 175.656 176.300 -0.080 0.000 0.319 113 M CA 0.837 56.099 55.300 -0.065 0.000 0.399 113 M CB -0.781 31.615 32.600 -0.339 0.000 1.227 113 M HN 0.538 nan 8.290 nan 0.000 0.931 114 D N -1.996 118.367 120.400 -0.062 0.000 2.651 114 D HA 0.140 4.780 4.640 0.000 0.000 0.280 114 D C -0.001 176.199 176.300 -0.166 0.000 1.496 114 D CA -0.289 53.662 54.000 -0.082 0.000 0.792 114 D CB -0.053 40.728 40.800 -0.032 0.000 1.144 114 D HN 0.409 nan 8.370 nan 0.000 0.470 115 N N 0.573 119.050 118.700 -0.372 0.000 2.747 115 N HA -0.183 4.557 4.740 0.000 0.000 0.249 115 N C 0.835 175.952 175.510 -0.655 0.000 1.107 115 N CA 1.177 53.743 53.050 -0.808 0.000 0.707 115 N CB -1.770 36.558 38.487 -0.264 0.000 1.054 115 N HN 0.526 nan 8.380 nan 0.000 0.555 116 S N -1.222 114.235 115.700 -0.405 0.000 2.503 116 S HA 0.135 4.605 4.470 0.000 0.000 0.217 116 S C 0.662 175.284 174.600 0.037 0.000 0.999 116 S CA -0.100 58.059 58.200 -0.068 0.000 0.914 116 S CB -0.350 62.889 63.200 0.065 0.000 0.782 116 S HN 0.321 nan 8.310 nan 0.000 0.520 117 F N 1.951 121.927 119.950 0.044 0.000 2.829 117 F HA -0.151 4.376 4.527 0.000 0.000 0.237 117 F C 0.232 176.014 175.800 -0.031 0.000 1.017 117 F CA 0.135 58.133 58.000 -0.003 0.000 0.882 117 F CB -1.877 37.123 39.000 0.000 0.000 0.795 117 F HN 0.265 nan 8.300 nan 0.000 0.848 118 Q N 1.299 121.111 119.800 0.019 0.000 3.027 118 Q HA 0.272 4.612 4.340 0.000 0.000 0.260 118 Q C 1.575 177.535 176.000 -0.066 0.000 1.379 118 Q CA 0.021 55.818 55.803 -0.010 0.000 1.038 118 Q CB 0.039 28.763 28.738 -0.023 0.000 1.578 118 Q HN 0.702 nan 8.270 nan 0.000 0.571 119 I N -0.096 120.460 120.570 -0.022 0.000 2.335 119 I HA -0.317 3.853 4.170 0.000 0.000 0.251 119 I C 1.670 177.719 176.117 -0.113 0.000 1.129 119 I CA 0.713 61.965 61.300 -0.079 0.000 1.402 119 I CB -0.073 37.883 38.000 -0.073 0.000 1.069 119 I HN 0.383 nan 8.210 nan 0.000 0.424 120 N N 0.903 119.565 118.700 -0.063 0.000 2.188 120 N HA -0.165 4.575 4.740 0.000 0.000 0.184 120 N C 1.389 176.876 175.510 -0.038 0.000 1.018 120 N CA 1.377 54.398 53.050 -0.048 0.000 0.858 120 N CB -0.271 38.217 38.487 0.001 0.000 0.989 120 N HN 0.377 nan 8.380 nan 0.000 0.426 121 D N 0.364 120.746 120.400 -0.030 0.000 2.117 121 D HA -0.060 4.580 4.640 0.000 0.000 0.198 121 D C 1.977 178.229 176.300 -0.079 0.000 0.982 121 D CA 0.960 54.952 54.000 -0.013 0.000 0.828 121 D CB -0.617 40.196 40.800 0.022 0.000 0.967 121 D HN 0.275 nan 8.370 nan 0.000 0.464 122 G N 1.108 109.822 108.800 -0.144 0.000 2.446 122 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 122 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 122 G C 1.810 176.561 174.900 -0.248 0.000 1.168 122 G CA 0.431 45.420 45.100 -0.185 0.000 0.771 122 G HN 0.250 nan 8.290 nan 0.000 0.551 123 L N -0.517 120.561 121.223 -0.241 0.000 2.093 123 L HA -0.009 4.331 4.340 0.000 0.000 0.208 123 L C 3.178 179.941 176.870 -0.178 0.000 1.085 123 L CA 0.917 55.589 54.840 -0.280 0.000 0.755 123 L CB -0.300 41.553 42.059 -0.344 0.000 0.904 123 L HN 0.148 nan 8.230 nan 0.000 0.435 124 R N -0.009 120.451 120.500 -0.067 0.000 2.075 124 R HA -0.086 4.254 4.340 0.000 0.000 0.232 124 R C 2.300 178.501 176.300 -0.165 0.000 1.126 124 R CA 1.256 57.386 56.100 0.051 0.000 0.963 124 R CB -0.281 30.136 30.300 0.195 0.000 0.858 124 R HN 0.295 nan 8.270 nan 0.000 0.435 125 I N 0.474 120.950 120.570 -0.157 0.000 2.179 125 I HA -0.271 3.899 4.170 0.000 0.000 0.242 125 I C 2.605 178.536 176.117 -0.310 0.000 1.088 125 I CA 1.300 62.491 61.300 -0.182 0.000 1.357 125 I CB -0.421 37.519 38.000 -0.100 0.000 1.051 125 I HN 0.202 nan 8.210 nan 0.000 0.409 126 A N 0.703 123.226 122.820 -0.496 0.000 1.877 126 A HA -0.253 4.067 4.320 0.000 0.000 0.216 126 A C 2.458 179.683 177.584 -0.598 0.000 1.186 126 A CA 1.855 53.300 52.037 -0.986 0.000 0.620 126 A CB -0.676 17.403 19.000 -1.535 0.000 0.822 126 A HN 0.334 nan 8.150 nan 0.000 0.443 127 R N -0.560 119.684 120.500 -0.427 0.000 2.092 127 R HA -0.171 4.169 4.340 0.000 0.000 0.231 127 R C 2.211 178.274 176.300 -0.394 0.000 1.119 127 R CA 1.847 57.776 56.100 -0.285 0.000 0.970 127 R CB -0.169 30.044 30.300 -0.145 0.000 0.864 127 R HN 0.367 nan 8.270 nan 0.000 0.440 128 K N 0.796 120.781 120.400 -0.692 0.000 2.063 128 K HA -0.163 4.157 4.320 0.000 0.000 0.208 128 K C 1.885 178.311 176.600 -0.291 0.000 1.048 128 K CA 1.377 57.216 56.287 -0.747 0.000 0.928 128 K CB -0.557 31.451 32.500 -0.819 0.000 0.713 128 K HN 0.198 nan 8.250 nan 0.000 0.442 129 L N 0.204 121.323 121.223 -0.174 0.000 2.027 129 L HA -0.062 4.278 4.340 0.000 0.000 0.206 129 L C 2.049 178.947 176.870 0.046 0.000 1.074 129 L CA 1.539 56.371 54.840 -0.013 0.000 0.745 129 L CB -0.724 41.394 42.059 0.098 0.000 0.898 129 L HN 0.272 nan 8.230 nan 0.000 0.433 130 L N -0.598 120.678 121.223 0.087 0.000 2.042 130 L HA -0.195 4.145 4.340 0.000 0.000 0.210 130 L C 2.514 179.411 176.870 0.046 0.000 1.076 130 L CA 1.889 56.800 54.840 0.118 0.000 0.749 130 L CB -1.093 41.064 42.059 0.164 0.000 0.893 130 L HN 0.460 nan 8.230 nan 0.000 0.432 131 L N 0.042 121.259 121.223 -0.010 0.000 2.017 131 L HA -0.200 4.140 4.340 0.000 0.000 0.208 131 L C 2.210 179.087 176.870 0.011 0.000 1.073 131 L CA 1.854 56.693 54.840 -0.001 0.000 0.745 131 L CB -0.866 41.178 42.059 -0.026 0.000 0.894 131 L HN 0.246 nan 8.230 nan 0.000 0.432 132 D N -0.196 120.202 120.400 -0.004 0.000 2.097 132 D HA -0.194 4.446 4.640 0.000 0.000 0.195 132 D C 2.359 178.674 176.300 0.025 0.000 0.989 132 D CA 1.982 55.989 54.000 0.011 0.000 0.827 132 D CB -0.157 40.645 40.800 0.002 0.000 0.966 132 D HN 0.446 nan 8.370 nan 0.000 0.456 133 I N 1.231 121.821 120.570 0.033 0.000 2.208 133 I HA -0.253 3.917 4.170 0.000 0.000 0.245 133 I C 2.231 178.374 176.117 0.045 0.000 1.097 133 I CA 0.845 62.171 61.300 0.042 0.000 1.363 133 I CB -0.238 37.793 38.000 0.053 0.000 1.051 133 I HN -0.007 nan 8.210 nan 0.000 0.413 134 N N 0.565 119.294 118.700 0.047 0.000 2.188 134 N HA -0.210 4.530 4.740 0.000 0.000 0.184 134 N C 1.506 177.043 175.510 0.046 0.000 1.018 134 N CA 1.591 54.672 53.050 0.050 0.000 0.858 134 N CB -0.248 38.270 38.487 0.051 0.000 0.989 134 N HN 0.364 nan 8.380 nan 0.000 0.426 135 D N 0.398 120.822 120.400 0.039 0.000 2.178 135 D HA -0.094 4.546 4.640 0.000 0.000 0.201 135 D C 1.909 178.231 176.300 0.037 0.000 0.980 135 D CA 1.278 55.300 54.000 0.038 0.000 0.842 135 D CB 0.005 40.826 40.800 0.035 0.000 0.948 135 D HN 0.213 nan 8.370 nan 0.000 0.472 136 S N -1.694 114.026 115.700 0.034 0.000 2.481 136 S HA 0.160 4.630 4.470 0.000 0.000 0.231 136 S C 1.834 176.454 174.600 0.034 0.000 0.996 136 S CA 0.811 59.029 58.200 0.029 0.000 0.942 136 S CB 0.200 63.414 63.200 0.023 0.000 0.768 136 S HN 0.478 nan 8.310 nan 0.000 0.520 137 G N -0.009 108.817 108.800 0.044 0.000 2.192 137 G HA2 -0.144 3.816 3.960 0.000 0.000 0.193 137 G HA3 -0.144 3.816 3.960 0.000 0.000 0.193 137 G C -0.370 174.563 174.900 0.055 0.000 0.999 137 G CA -0.072 45.059 45.100 0.053 0.000 0.659 137 G HN 0.623 nan 8.290 nan 0.000 0.503 138 L N 2.288 123.541 121.223 0.051 0.000 2.265 138 L HA 0.735 5.075 4.340 0.000 0.000 0.289 138 L C -2.157 174.751 176.870 0.064 0.000 1.033 138 L CA -2.455 52.417 54.840 0.053 0.000 0.814 138 L CB 1.036 43.124 42.059 0.049 0.000 1.203 138 L HN -0.119 nan 8.230 nan 0.000 0.423 139 P HA 0.347 nan 4.420 nan 0.000 0.272 139 P C -1.421 175.930 177.300 0.086 0.000 1.230 139 P CA -0.272 62.877 63.100 0.083 0.000 0.788 139 P CB 0.879 32.632 31.700 0.088 0.000 0.949 140 A N 1.256 124.137 122.820 0.101 0.000 2.374 140 A HA 0.810 5.130 4.320 0.000 0.000 0.317 140 A C -1.015 176.659 177.584 0.151 0.000 1.094 140 A CA -0.589 51.507 52.037 0.098 0.000 0.765 140 A CB 1.406 20.447 19.000 0.068 0.000 1.268 140 A HN 0.508 nan 8.150 nan 0.000 0.438 141 A N 0.442 123.364 122.820 0.169 0.000 2.413 141 A HA 0.987 5.307 4.320 0.000 0.000 0.307 141 A C -0.009 177.641 177.584 0.110 0.000 1.087 141 A CA -0.114 52.105 52.037 0.304 0.000 0.750 141 A CB 1.757 21.033 19.000 0.460 0.000 1.296 141 A HN 2.334 nan 8.150 nan 0.000 0.423 142 G N -0.279 108.445 108.800 -0.126 0.000 2.646 142 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 142 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 142 G C -1.548 172.806 174.900 -0.910 0.000 1.445 142 G CA -0.514 44.077 45.100 -0.849 0.000 0.814 142 G HN 0.814 nan 8.290 nan 0.000 0.495 143 E N -0.114 119.360 120.200 -1.210 0.000 2.227 143 E HA 0.453 4.803 4.350 0.000 0.000 0.282 143 E C -0.990 175.338 176.600 -0.454 0.000 1.015 143 E CA -0.603 55.451 56.400 -0.576 0.000 0.823 143 E CB 0.710 30.211 29.700 -0.331 0.000 1.081 143 E HN 0.181 nan 8.360 nan 0.000 0.396 144 F N 5.611 125.409 119.950 -0.253 0.000 2.334 144 F HA 0.141 4.668 4.527 0.000 0.000 0.365 144 F C 0.702 176.472 175.800 -0.051 0.000 1.124 144 F CA -0.395 57.514 58.000 -0.153 0.000 1.166 144 F CB 0.776 39.673 39.000 -0.171 0.000 1.355 144 F HN 0.524 nan 8.300 nan 0.000 0.532 145 L N 1.209 122.471 121.223 0.066 0.000 2.349 145 L HA 0.293 4.633 4.340 0.000 0.000 0.200 145 L C 0.410 177.378 176.870 0.163 0.000 1.064 145 L CA 0.987 55.909 54.840 0.138 0.000 0.821 145 L CB -0.134 41.941 42.059 0.027 0.000 1.027 145 L HN 0.358 nan 8.230 nan 0.000 0.476 146 D N -1.167 119.265 120.400 0.052 0.000 2.304 146 D HA 0.127 4.767 4.640 0.000 0.000 0.247 146 D C 1.194 177.501 176.300 0.012 0.000 1.089 146 D CA -0.054 53.958 54.000 0.020 0.000 0.910 146 D CB 0.883 41.676 40.800 -0.011 0.000 1.199 146 D HN 0.047 nan 8.370 nan 0.000 0.426 147 M N 2.528 122.115 119.600 -0.021 0.000 2.514 147 M HA 0.100 4.580 4.480 0.000 0.000 0.258 147 M C 1.277 177.605 176.300 0.047 0.000 1.119 147 M CA 0.720 56.009 55.300 -0.018 0.000 1.111 147 M CB -0.236 32.334 32.600 -0.050 0.000 1.390 147 M HN 0.585 nan 8.290 nan 0.000 0.475 148 I N -0.324 120.282 120.570 0.060 0.000 3.081 148 I HA -0.107 4.063 4.170 0.000 0.000 0.274 148 I C 2.262 178.501 176.117 0.203 0.000 1.178 148 I CA 0.968 62.336 61.300 0.114 0.000 1.460 148 I CB -0.220 37.841 38.000 0.102 0.000 1.137 148 I HN 0.266 nan 8.210 nan 0.000 0.443 149 T N -0.940 113.693 114.554 0.131 0.000 2.881 149 T HA -0.019 4.331 4.350 0.000 0.000 0.270 149 T C -0.545 174.300 174.700 0.243 0.000 1.068 149 T CA 0.620 62.810 62.100 0.151 0.000 1.131 149 T CB -1.625 67.220 68.868 -0.038 0.000 0.871 149 T HN 0.116 nan 8.240 nan 0.000 0.479 150 P HA -0.146 nan 4.420 nan 0.000 0.216 150 P C 1.912 179.315 177.300 0.172 0.000 1.154 150 P CA 1.210 64.455 63.100 0.242 0.000 0.865 150 P CB -0.173 31.686 31.700 0.264 0.000 0.789 151 Q N -1.826 118.031 119.800 0.095 0.000 2.234 151 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 151 Q C 1.918 177.833 176.000 -0.142 0.000 0.980 151 Q CA 1.646 57.397 55.803 -0.086 0.000 0.869 151 Q CB -0.881 27.707 28.738 -0.250 0.000 0.912 151 Q HN 0.503 nan 8.270 nan 0.000 0.436 152 Y N -0.935 119.344 120.300 -0.036 0.000 2.519 152 Y HA 0.038 4.588 4.550 -0.000 0.000 0.287 152 Y C 1.885 177.764 175.900 -0.035 0.000 1.128 152 Y CA 0.557 58.630 58.100 -0.046 0.000 1.282 152 Y CB 0.302 38.726 38.460 -0.061 0.000 1.027 152 Y HN -0.010 nan 8.280 nan 0.000 0.551 153 L N -2.595 118.711 121.223 0.138 0.000 3.076 153 L HA 0.356 4.696 4.340 0.000 0.000 0.271 153 L C 2.247 179.178 176.870 0.102 0.000 1.152 153 L CA 0.495 55.388 54.840 0.088 0.000 0.996 153 L CB -0.375 41.716 42.059 0.052 0.000 1.453 153 L HN -0.039 nan 8.230 nan 0.000 0.571 154 A N 1.660 124.570 122.820 0.150 0.000 1.958 154 A HA -0.287 4.033 4.320 0.000 0.000 0.221 154 A C 1.925 179.583 177.584 0.124 0.000 1.178 154 A CA 2.324 54.487 52.037 0.210 0.000 0.642 154 A CB -0.658 18.462 19.000 0.200 0.000 0.816 154 A HN 0.646 nan 8.150 nan 0.000 0.453 155 D N -0.175 120.265 120.400 0.067 0.000 2.351 155 D HA -0.105 4.535 4.640 0.000 0.000 0.216 155 D C 1.337 177.668 176.300 0.052 0.000 0.968 155 D CA 0.888 54.912 54.000 0.040 0.000 0.899 155 D CB -0.335 40.472 40.800 0.012 0.000 0.907 155 D HN 0.527 nan 8.370 nan 0.000 0.514 156 L N -0.721 120.545 121.223 0.072 0.000 2.693 156 L HA 0.199 4.539 4.340 0.000 0.000 0.235 156 L C 0.437 177.364 176.870 0.094 0.000 1.127 156 L CA -0.226 54.657 54.840 0.073 0.000 0.914 156 L CB 0.202 42.302 42.059 0.069 0.000 1.193 156 L HN -0.116 nan 8.230 nan 0.000 0.502 157 M N -0.715 118.958 119.600 0.122 0.000 2.238 157 M HA 0.250 4.730 4.480 0.000 0.000 0.350 157 M C 0.891 177.289 176.300 0.164 0.000 1.138 157 M CA 0.123 55.517 55.300 0.156 0.000 1.040 157 M CB 1.385 34.126 32.600 0.236 0.000 1.639 157 M HN -0.178 nan 8.290 nan 0.000 0.451 158 S N 1.572 117.385 115.700 0.188 0.000 2.503 158 S HA 0.136 4.606 4.470 0.000 0.000 0.215 158 S C -0.379 174.408 174.600 0.311 0.000 1.003 158 S CA -0.079 58.242 58.200 0.202 0.000 0.910 158 S CB 0.399 63.707 63.200 0.180 0.000 0.790 158 S HN 0.737 nan 8.310 nan 0.000 0.514 159 W N -0.179 121.182 121.300 0.103 0.000 3.479 159 W HA 0.557 5.217 4.660 -0.000 0.000 0.304 159 W C -0.884 175.720 176.519 0.141 0.000 1.243 159 W CA -0.601 56.807 57.345 0.106 0.000 1.202 159 W CB 0.644 30.167 29.460 0.106 0.000 1.346 159 W HN -0.009 nan 8.180 nan 0.000 0.539 160 G N 1.652 110.085 108.800 -0.612 0.000 2.574 160 G HA2 0.853 4.813 3.960 0.000 0.000 0.299 160 G HA3 0.853 4.813 3.960 0.000 0.000 0.299 160 G C -1.871 172.323 174.900 -1.176 0.000 1.298 160 G CA -0.451 44.389 45.100 -0.434 0.000 0.952 160 G HN 1.014 nan 8.290 nan 0.000 0.477 161 A N 0.486 122.945 122.820 -0.601 0.000 2.401 161 A HA 0.755 5.075 4.320 0.000 0.000 0.310 161 A C -0.993 176.393 177.584 -0.329 0.000 1.075 161 A CA -0.584 51.130 52.037 -0.539 0.000 0.746 161 A CB 1.394 20.335 19.000 -0.098 0.000 1.277 161 A HN 0.528 nan 8.150 nan 0.000 0.425 162 I N 2.457 122.778 120.570 -0.414 0.000 2.355 162 I HA 0.331 4.501 4.170 0.000 0.000 0.288 162 I C 1.167 177.189 176.117 -0.157 0.000 0.999 162 I CA -0.181 60.932 61.300 -0.312 0.000 1.163 162 I CB 0.560 38.242 38.000 -0.530 0.000 1.316 162 I HN 0.828 nan 8.210 nan 0.000 0.454 163 G N 4.080 112.811 108.800 -0.115 0.000 2.630 163 G HA2 0.224 4.184 3.960 0.000 0.000 0.236 163 G HA3 0.224 4.184 3.960 0.000 0.000 0.236 163 G C 1.025 175.886 174.900 -0.064 0.000 1.248 163 G CA 0.257 45.310 45.100 -0.078 0.000 0.844 163 G HN 0.803 nan 8.290 nan 0.000 0.588 164 A N 1.182 123.973 122.820 -0.048 0.000 1.978 164 A HA -0.097 4.223 4.320 0.000 0.000 0.220 164 A C 2.374 179.937 177.584 -0.035 0.000 1.170 164 A CA 1.453 53.476 52.037 -0.024 0.000 0.636 164 A CB -0.212 18.772 19.000 -0.026 0.000 0.810 164 A HN 0.686 nan 8.150 nan 0.000 0.448 165 R N -0.687 119.777 120.500 -0.061 0.000 2.307 165 R HA -0.003 4.337 4.340 0.000 0.000 0.199 165 R C 1.021 177.251 176.300 -0.118 0.000 1.000 165 R CA 1.334 57.393 56.100 -0.068 0.000 1.023 165 R CB -0.110 30.155 30.300 -0.059 0.000 0.908 165 R HN 0.690 nan 8.270 nan 0.000 0.473 166 T N -5.487 108.960 114.554 -0.179 0.000 3.058 166 T HA 0.110 4.460 4.350 0.000 0.000 0.278 166 T C 1.399 176.000 174.700 -0.165 0.000 0.974 166 T CA -0.262 61.642 62.100 -0.326 0.000 0.893 166 T CB 0.632 68.978 68.868 -0.871 0.000 1.138 166 T HN -0.180 nan 8.240 nan 0.000 0.529 167 T N 2.370 116.911 114.554 -0.023 0.000 2.833 167 T HA -0.061 4.289 4.350 0.000 0.000 0.269 167 T C 1.550 176.288 174.700 0.062 0.000 1.054 167 T CA 1.613 63.798 62.100 0.140 0.000 1.135 167 T CB -0.182 68.785 68.868 0.164 0.000 0.869 167 T HN 0.608 nan 8.240 nan 0.000 0.466 168 E N 0.751 120.954 120.200 0.005 0.000 2.442 168 E HA 0.079 4.429 4.350 0.000 0.000 0.195 168 E C 0.638 177.237 176.600 -0.002 0.000 1.030 168 E CA -0.203 56.189 56.400 -0.014 0.000 0.869 168 E CB 0.190 29.881 29.700 -0.015 0.000 0.857 168 E HN 0.226 nan 8.360 nan 0.000 0.505 169 S N 0.669 116.381 115.700 0.020 0.000 2.510 169 S HA -0.049 4.421 4.470 0.000 0.000 0.279 169 S C 0.876 175.510 174.600 0.057 0.000 1.284 169 S CA -0.219 58.021 58.200 0.068 0.000 1.059 169 S CB 1.310 64.617 63.200 0.178 0.000 0.901 169 S HN 0.391 nan 8.310 nan 0.000 0.491 170 Q N 4.088 123.890 119.800 0.003 0.000 2.167 170 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 170 Q C 1.794 177.702 176.000 -0.155 0.000 0.970 170 Q CA 1.980 57.743 55.803 -0.066 0.000 0.855 170 Q CB -0.230 28.480 28.738 -0.047 0.000 0.911 170 Q HN 0.896 nan 8.270 nan 0.000 0.438 171 V N -2.115 117.728 119.914 -0.119 0.000 2.515 171 V HA -0.205 3.916 4.120 0.000 0.000 0.250 171 V C 1.398 177.275 176.094 -0.362 0.000 1.058 171 V CA 2.053 64.197 62.300 -0.261 0.000 1.064 171 V CB -0.835 30.862 31.823 -0.211 0.000 0.675 171 V HN 0.358 nan 8.190 nan 0.000 0.461 172 H N 0.435 119.414 119.070 -0.151 0.000 2.448 172 H HA 0.219 4.775 4.556 0.000 0.000 0.292 172 H C 2.487 177.744 175.328 -0.119 0.000 1.035 172 H CA 1.444 57.422 56.048 -0.117 0.000 1.349 172 H CB -0.092 29.645 29.762 -0.043 0.000 1.425 172 H HN 0.345 nan 8.280 nan 0.000 0.539 173 R N 0.584 121.077 120.500 -0.012 0.000 2.092 173 R HA -0.095 4.245 4.340 0.000 0.000 0.231 173 R C 1.857 177.951 176.300 -0.344 0.000 1.119 173 R CA 1.344 57.410 56.100 -0.056 0.000 0.970 173 R CB 0.004 30.229 30.300 -0.124 0.000 0.864 173 R HN 0.497 nan 8.270 nan 0.000 0.440 174 E N 0.650 120.478 120.200 -0.619 0.000 2.051 174 E HA -0.208 4.142 4.350 0.000 0.000 0.192 174 E C 1.929 178.116 176.600 -0.689 0.000 0.991 174 E CA 0.999 56.785 56.400 -1.023 0.000 0.799 174 E CB -0.141 28.617 29.700 -1.569 0.000 0.748 174 E HN 0.087 nan 8.360 nan 0.000 0.449 175 L N 1.260 122.174 121.223 -0.515 0.000 2.013 175 L HA -0.207 4.133 4.340 0.000 0.000 0.212 175 L C 2.250 179.003 176.870 -0.195 0.000 1.073 175 L CA 2.224 56.920 54.840 -0.241 0.000 0.753 175 L CB -0.717 41.210 42.059 -0.221 0.000 0.890 175 L HN 0.071 nan 8.230 nan 0.000 0.432 176 A N -0.865 121.831 122.820 -0.206 0.000 1.908 176 A HA -0.248 4.072 4.320 0.000 0.000 0.218 176 A C 2.460 179.982 177.584 -0.103 0.000 1.181 176 A CA 2.161 54.080 52.037 -0.197 0.000 0.627 176 A CB -1.265 17.693 19.000 -0.070 0.000 0.818 176 A HN 0.705 nan 8.150 nan 0.000 0.445 177 S N -0.976 114.694 115.700 -0.050 0.000 2.469 177 S HA 0.087 4.557 4.470 0.000 0.000 0.238 177 S C 1.480 176.117 174.600 0.063 0.000 0.998 177 S CA 1.306 59.533 58.200 0.045 0.000 0.957 177 S CB -0.487 62.796 63.200 0.138 0.000 0.764 177 S HN 0.785 nan 8.310 nan 0.000 0.514 178 G N 0.227 109.051 108.800 0.040 0.000 3.324 178 G HA2 0.451 4.411 3.960 0.000 0.000 0.251 178 G HA3 0.451 4.411 3.960 0.000 0.000 0.251 178 G C 0.081 174.951 174.900 -0.050 0.000 1.072 178 G CA -0.523 44.603 45.100 0.043 0.000 0.787 178 G HN 0.427 nan 8.290 nan 0.000 0.537 179 L N 1.106 122.246 121.223 -0.139 0.000 2.371 179 L HA 0.221 4.561 4.340 0.000 0.000 0.272 179 L C 1.264 178.046 176.870 -0.147 0.000 1.124 179 L CA -0.452 54.252 54.840 -0.227 0.000 0.816 179 L CB 1.729 43.509 42.059 -0.465 0.000 1.129 179 L HN -0.009 nan 8.230 nan 0.000 0.448 180 S N 0.338 115.969 115.700 -0.114 0.000 2.603 180 S HA 0.011 4.481 4.470 0.000 0.000 0.220 180 S C 0.258 174.827 174.600 -0.052 0.000 0.967 180 S CA -0.317 57.844 58.200 -0.065 0.000 0.920 180 S CB -0.377 62.800 63.200 -0.039 0.000 0.773 180 S HN 0.773 nan 8.310 nan 0.000 0.529 181 C N 0.073 119.321 119.300 -0.086 0.000 2.562 181 C HA 0.772 5.232 4.460 0.000 0.000 0.332 181 C C -3.117 171.823 174.990 -0.084 0.000 1.201 181 C CA -3.129 55.866 59.018 -0.039 0.000 1.803 181 C CB 0.837 28.579 27.740 0.004 0.000 2.328 181 C HN 0.028 nan 8.230 nan 0.000 0.500 182 P HA 0.332 nan 4.420 nan 0.000 0.268 182 P C -0.835 176.268 177.300 -0.328 0.000 1.208 182 P CA 0.105 63.208 63.100 0.004 0.000 0.777 182 P CB 0.457 32.321 31.700 0.273 0.000 0.875 183 V N 2.025 121.710 119.914 -0.382 0.000 2.638 183 V HA 0.662 4.782 4.120 0.000 0.000 0.306 183 V C 0.429 176.063 176.094 -0.767 0.000 1.052 183 V CA -0.545 61.319 62.300 -0.726 0.000 0.885 183 V CB 2.130 33.578 31.823 -0.625 0.000 0.999 183 V HN 0.695 nan 8.190 nan 0.000 0.424 184 G N 2.693 110.893 108.800 -1.002 0.000 2.372 184 G HA2 0.688 4.648 3.960 0.000 0.000 0.323 184 G HA3 0.688 4.648 3.960 0.000 0.000 0.323 184 G C -1.332 173.275 174.900 -0.487 0.000 1.152 184 G CA -0.322 44.341 45.100 -0.729 0.000 0.906 184 G HN 0.389 nan 8.290 nan 0.000 0.460 185 F N 1.436 121.271 119.950 -0.192 0.000 2.427 185 F HA 0.403 4.930 4.527 0.000 0.000 0.346 185 F C 0.907 176.703 175.800 -0.008 0.000 1.120 185 F CA -0.636 57.309 58.000 -0.092 0.000 1.033 185 F CB 2.128 41.080 39.000 -0.080 0.000 1.126 185 F HN 0.113 nan 8.300 nan 0.000 0.462 186 K N 3.726 124.219 120.400 0.155 0.000 2.218 186 K HA 0.190 4.510 4.320 0.000 0.000 0.276 186 K C 0.160 176.826 176.600 0.111 0.000 1.022 186 K CA -0.717 55.644 56.287 0.122 0.000 0.946 186 K CB 0.766 33.303 32.500 0.061 0.000 1.000 186 K HN 0.717 nan 8.250 nan 0.000 0.468 187 N N 0.330 119.088 118.700 0.097 0.000 2.326 187 N HA -0.007 4.733 4.740 0.000 0.000 0.239 187 N C 0.327 175.867 175.510 0.049 0.000 1.301 187 N CA -0.463 52.630 53.050 0.073 0.000 0.909 187 N CB 0.301 38.832 38.487 0.073 0.000 1.156 187 N HN 0.520 nan 8.380 nan 0.000 0.462 188 G N -0.950 107.872 108.800 0.036 0.000 2.630 188 G HA2 0.040 4.001 3.960 0.000 0.000 0.236 188 G HA3 0.040 4.001 3.960 0.000 0.000 0.236 188 G C 1.319 176.233 174.900 0.024 0.000 1.248 188 G CA 0.136 45.250 45.100 0.023 0.000 0.844 188 G HN 0.745 nan 8.290 nan 0.000 0.588 189 T N -1.915 112.648 114.554 0.015 0.000 2.929 189 T HA -0.158 4.192 4.350 0.000 0.000 0.271 189 T C 1.486 176.202 174.700 0.027 0.000 1.085 189 T CA 1.686 63.798 62.100 0.020 0.000 1.125 189 T CB -0.010 68.866 68.868 0.015 0.000 0.874 189 T HN 0.483 nan 8.240 nan 0.000 0.494 190 D N 0.638 121.053 120.400 0.024 0.000 2.339 190 D HA 0.271 4.911 4.640 0.000 0.000 0.217 190 D C 1.635 177.954 176.300 0.031 0.000 1.050 190 D CA 0.830 54.846 54.000 0.026 0.000 0.856 190 D CB -0.420 40.392 40.800 0.021 0.000 0.922 190 D HN 0.518 nan 8.370 nan 0.000 0.518 191 G N -0.621 108.200 108.800 0.035 0.000 2.195 191 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 191 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 191 G C 0.516 175.443 174.900 0.046 0.000 0.990 191 G CA 0.106 45.232 45.100 0.043 0.000 0.639 191 G HN 0.320 nan 8.290 nan 0.000 0.514 192 T N 2.451 117.026 114.554 0.035 0.000 2.822 192 T HA 0.238 4.588 4.350 0.000 0.000 0.288 192 T C 1.837 176.558 174.700 0.034 0.000 0.991 192 T CA 0.431 62.549 62.100 0.030 0.000 1.176 192 T CB 0.712 69.592 68.868 0.019 0.000 0.951 192 T HN 0.196 nan 8.240 nan 0.000 0.526 193 I N 3.054 123.646 120.570 0.036 0.000 2.585 193 I HA 0.014 4.184 4.170 0.000 0.000 0.254 193 I C 2.333 178.462 176.117 0.020 0.000 1.129 193 I CA 0.953 62.277 61.300 0.040 0.000 1.455 193 I CB -0.789 37.240 38.000 0.049 0.000 1.111 193 I HN 0.660 nan 8.210 nan 0.000 0.433 194 K N 1.666 122.071 120.400 0.009 0.000 2.074 194 K HA -0.187 4.133 4.320 0.000 0.000 0.209 194 K C 2.096 178.680 176.600 -0.026 0.000 1.048 194 K CA 2.186 58.469 56.287 -0.007 0.000 0.926 194 K CB -0.016 32.480 32.500 -0.007 0.000 0.713 194 K HN 0.290 nan 8.250 nan 0.000 0.444 195 V N -1.764 118.138 119.914 -0.021 0.000 2.594 195 V HA -0.130 3.990 4.120 0.000 0.000 0.253 195 V C 2.129 178.178 176.094 -0.074 0.000 1.069 195 V CA 1.766 64.042 62.300 -0.040 0.000 1.082 195 V CB -0.927 30.885 31.823 -0.019 0.000 0.680 195 V HN 0.345 nan 8.190 nan 0.000 0.469 196 A N 0.428 123.221 122.820 -0.045 0.000 1.935 196 A HA 0.172 4.492 4.320 0.000 0.000 0.214 196 A C 2.170 179.673 177.584 -0.135 0.000 1.178 196 A CA 1.447 53.446 52.037 -0.063 0.000 0.640 196 A CB -0.476 18.552 19.000 0.047 0.000 0.825 196 A HN 0.526 nan 8.150 nan 0.000 0.447 197 I N 0.048 120.574 120.570 -0.075 0.000 2.202 197 I HA -0.216 3.954 4.170 0.000 0.000 0.242 197 I C 1.732 177.775 176.117 -0.123 0.000 1.091 197 I CA 1.387 62.644 61.300 -0.071 0.000 1.368 197 I CB -0.408 37.574 38.000 -0.029 0.000 1.058 197 I HN 0.241 nan 8.210 nan 0.000 0.410 198 D N 1.172 121.499 120.400 -0.122 0.000 2.144 198 D HA -0.149 4.491 4.640 0.000 0.000 0.199 198 D C 2.246 178.412 176.300 -0.223 0.000 0.984 198 D CA 1.522 55.445 54.000 -0.129 0.000 0.834 198 D CB -0.145 40.599 40.800 -0.093 0.000 0.955 198 D HN 0.343 nan 8.370 nan 0.000 0.465 199 A N 0.868 123.466 122.820 -0.370 0.000 1.902 199 A HA -0.151 4.169 4.320 0.000 0.000 0.217 199 A C 2.384 179.454 177.584 -0.856 0.000 1.181 199 A CA 0.913 52.517 52.037 -0.720 0.000 0.623 199 A CB -0.703 17.598 19.000 -1.165 0.000 0.818 199 A HN 0.197 nan 8.150 nan 0.000 0.443 200 I N -0.027 120.153 120.570 -0.649 0.000 2.226 200 I HA -0.261 3.909 4.170 0.000 0.000 0.245 200 I C 2.172 178.196 176.117 -0.155 0.000 1.100 200 I CA 1.195 62.296 61.300 -0.331 0.000 1.374 200 I CB -0.472 37.452 38.000 -0.127 0.000 1.057 200 I HN 0.327 nan 8.210 nan 0.000 0.413 201 N N 1.086 119.707 118.700 -0.132 0.000 2.142 201 N HA -0.114 4.626 4.740 0.000 0.000 0.186 201 N C 1.922 177.411 175.510 -0.035 0.000 1.023 201 N CA 1.604 54.618 53.050 -0.060 0.000 0.852 201 N CB -0.280 38.177 38.487 -0.051 0.000 0.998 201 N HN 0.348 nan 8.380 nan 0.000 0.424 202 A N 1.137 123.921 122.820 -0.060 0.000 1.877 202 A HA 0.033 4.354 4.320 0.000 0.000 0.216 202 A C 2.314 179.983 177.584 0.141 0.000 1.186 202 A CA 1.912 53.975 52.037 0.043 0.000 0.620 202 A CB -0.855 18.138 19.000 -0.012 0.000 0.822 202 A HN 0.305 nan 8.150 nan 0.000 0.443 203 A N -0.701 122.126 122.820 0.013 0.000 2.067 203 A HA 0.183 4.503 4.320 0.000 0.000 0.219 203 A C 2.163 179.811 177.584 0.108 0.000 1.158 203 A CA 1.606 53.690 52.037 0.078 0.000 0.661 203 A CB -1.013 18.084 19.000 0.163 0.000 0.801 203 A HN 0.745 nan 8.150 nan 0.000 0.452 204 G N -1.079 107.766 108.800 0.074 0.000 2.650 204 G HA2 0.372 4.332 3.960 0.000 0.000 0.214 204 G HA3 0.372 4.332 3.960 0.000 0.000 0.214 204 G C 0.619 175.557 174.900 0.064 0.000 1.136 204 G CA 0.733 45.872 45.100 0.065 0.000 0.789 204 G HN 0.786 nan 8.290 nan 0.000 0.536 205 A N 0.534 123.400 122.820 0.078 0.000 2.281 205 A HA 0.769 5.089 4.320 0.000 0.000 0.329 205 A C -2.419 175.185 177.584 0.033 0.000 1.122 205 A CA -1.638 50.408 52.037 0.014 0.000 0.850 205 A CB 1.318 20.278 19.000 -0.067 0.000 1.207 205 A HN 0.088 nan 8.150 nan 0.000 0.495 206 P HA 0.267 nan 4.420 nan 0.000 0.275 206 P C -1.008 176.221 177.300 -0.119 0.000 1.227 206 P CA 0.391 63.495 63.100 0.007 0.000 0.781 206 P CB 0.692 32.387 31.700 -0.009 0.000 0.906 207 H N 0.091 119.240 119.070 0.132 0.000 2.865 207 H HA 0.372 4.928 4.556 0.000 0.000 0.372 207 H C -0.678 174.799 175.328 0.248 0.000 1.173 207 H CA -0.493 55.680 56.048 0.209 0.000 1.147 207 H CB 2.335 32.258 29.762 0.267 0.000 1.805 207 H HN 0.460 nan 8.280 nan 0.000 0.553 208 C N 4.576 124.102 119.300 0.377 0.000 2.397 208 C HA 0.693 5.153 4.460 0.000 0.000 0.325 208 C C -1.203 173.973 174.990 0.311 0.000 1.201 208 C CA -0.469 58.655 59.018 0.176 0.000 1.377 208 C CB -1.586 26.197 27.740 0.072 0.000 2.038 208 C HN 0.704 nan 8.230 nan 0.000 0.457 209 F N 3.520 123.495 119.950 0.042 0.000 2.831 209 F HA 0.726 5.254 4.527 0.000 0.000 0.318 209 F C -1.694 174.114 175.800 0.013 0.000 1.174 209 F CA -1.460 56.555 58.000 0.026 0.000 0.918 209 F CB 0.651 39.661 39.000 0.017 0.000 1.364 209 F HN 0.324 nan 8.300 nan 0.000 0.475 210 L N 1.888 123.221 121.223 0.184 0.000 2.334 210 L HA 0.706 5.046 4.340 0.000 0.000 0.277 210 L C 0.082 177.027 176.870 0.124 0.000 1.075 210 L CA -0.483 54.399 54.840 0.070 0.000 0.804 210 L CB 1.351 43.458 42.059 0.079 0.000 1.174 210 L HN 0.826 nan 8.230 nan 0.000 0.438 211 S N 1.362 117.076 115.700 0.023 0.000 2.625 211 S HA 0.629 5.099 4.470 0.000 0.000 0.271 211 S C -1.270 173.350 174.600 0.033 0.000 1.161 211 S CA -0.526 57.707 58.200 0.055 0.000 0.820 211 S CB 2.012 65.221 63.200 0.016 0.000 1.137 211 S HN 0.202 nan 8.310 nan 0.000 0.470 212 V N 2.413 122.353 119.914 0.043 0.000 2.394 212 V HA 0.485 4.605 4.120 0.000 0.000 0.282 212 V C 0.995 177.090 176.094 0.001 0.000 1.031 212 V CA -0.391 61.933 62.300 0.041 0.000 0.881 212 V CB 1.214 33.069 31.823 0.054 0.000 0.982 212 V HN 0.953 nan 8.190 nan 0.000 0.451 213 T N 3.158 117.719 114.554 0.012 0.000 2.732 213 T HA 0.146 4.496 4.350 0.000 0.000 0.287 213 T C 1.339 175.936 174.700 -0.172 0.000 0.993 213 T CA -0.098 61.988 62.100 -0.023 0.000 0.966 213 T CB 0.533 69.480 68.868 0.131 0.000 1.047 213 T HN 0.890 nan 8.240 nan 0.000 0.527 214 K N -0.275 119.924 120.400 -0.335 0.000 2.442 214 K HA -0.042 4.278 4.320 0.000 0.000 0.198 214 K C 1.125 177.282 176.600 -0.740 0.000 1.042 214 K CA 0.986 56.916 56.287 -0.595 0.000 0.958 214 K CB -0.137 31.936 32.500 -0.711 0.000 0.766 214 K HN 0.631 nan 8.250 nan 0.000 0.474 215 W N 0.922 122.049 121.300 -0.288 0.000 3.290 215 W HA 0.301 4.961 4.660 -0.000 0.000 0.287 215 W C 0.870 177.034 176.519 -0.592 0.000 1.288 215 W CA 0.169 57.252 57.345 -0.437 0.000 1.725 215 W CB 0.422 29.568 29.460 -0.523 0.000 1.103 215 W HN 0.321 nan 8.180 nan 0.000 0.670 216 G N 0.580 109.243 108.800 -0.227 0.000 2.147 216 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 216 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 216 G C -0.254 174.696 174.900 0.083 0.000 1.005 216 G CA -0.095 44.957 45.100 -0.080 0.000 0.713 216 G HN 0.525 nan 8.290 nan 0.000 0.515 217 H N 0.109 119.242 119.070 0.106 0.000 2.524 217 H HA 0.597 5.153 4.556 0.000 0.000 0.353 217 H C 0.590 175.953 175.328 0.057 0.000 1.136 217 H CA -0.460 55.636 56.048 0.079 0.000 1.193 217 H CB 1.579 31.391 29.762 0.084 0.000 1.558 217 H HN 0.350 nan 8.280 nan 0.000 0.515 218 S N 1.789 117.588 115.700 0.165 0.000 2.564 218 S HA 0.640 5.110 4.470 0.000 0.000 0.278 218 S C 0.103 174.747 174.600 0.074 0.000 1.333 218 S CA -0.478 57.778 58.200 0.092 0.000 1.048 218 S CB 1.265 64.502 63.200 0.063 0.000 0.900 218 S HN 0.792 nan 8.310 nan 0.000 0.505 219 A N 2.058 124.902 122.820 0.039 0.000 2.581 219 A HA 0.692 5.012 4.320 0.000 0.000 0.290 219 A C -0.978 176.585 177.584 -0.035 0.000 1.119 219 A CA -1.036 51.008 52.037 0.012 0.000 0.670 219 A CB 0.772 19.788 19.000 0.025 0.000 1.280 219 A HN 0.825 nan 8.150 nan 0.000 0.425 220 I N 1.417 121.957 120.570 -0.051 0.000 2.342 220 I HA 0.463 4.633 4.170 0.000 0.000 0.291 220 I C -0.145 175.880 176.117 -0.152 0.000 1.010 220 I CA -0.635 60.610 61.300 -0.091 0.000 1.308 220 I CB 1.418 39.384 38.000 -0.056 0.000 1.400 220 I HN 0.559 nan 8.210 nan 0.000 0.488 221 V N 2.823 122.558 119.914 -0.298 0.000 2.769 221 V HA 0.631 4.751 4.120 0.000 0.000 0.312 221 V C -0.787 175.079 176.094 -0.381 0.000 1.061 221 V CA -0.702 61.385 62.300 -0.356 0.000 0.931 221 V CB 1.996 33.532 31.823 -0.479 0.000 1.010 221 V HN 0.704 nan 8.190 nan 0.000 0.433 222 N N 1.838 120.410 118.700 -0.213 0.000 2.372 222 N HA 0.717 5.457 4.740 0.000 0.000 0.285 222 N C -0.277 175.200 175.510 -0.054 0.000 1.008 222 N CA -0.369 52.617 53.050 -0.107 0.000 0.880 222 N CB 2.070 40.526 38.487 -0.052 0.000 1.239 222 N HN 1.076 nan 8.380 nan 0.000 0.484 223 T N -2.318 112.264 114.554 0.046 0.000 2.952 223 T HA 0.424 4.774 4.350 0.000 0.000 0.286 223 T C 0.980 175.729 174.700 0.082 0.000 1.024 223 T CA -0.664 61.491 62.100 0.092 0.000 1.029 223 T CB 1.399 70.399 68.868 0.221 0.000 1.094 223 T HN 0.378 nan 8.240 nan 0.000 0.515 224 S N -0.357 115.380 115.700 0.061 0.000 2.503 224 S HA 0.530 5.000 4.470 0.000 0.000 0.215 224 S C 1.223 175.858 174.600 0.058 0.000 1.003 224 S CA 0.078 58.304 58.200 0.044 0.000 0.910 224 S CB -0.809 62.405 63.200 0.023 0.000 0.790 224 S HN 2.088 nan 8.310 nan 0.000 0.514 225 G N 1.196 110.048 108.800 0.087 0.000 2.697 225 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 225 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 225 G C -1.297 173.642 174.900 0.064 0.000 1.179 225 G CA -0.670 44.487 45.100 0.096 0.000 0.765 225 G HN 0.389 nan 8.290 nan 0.000 0.649 226 N N 0.628 119.368 118.700 0.066 0.000 2.476 226 N HA 0.530 5.270 4.740 0.000 0.000 0.257 226 N C 1.276 176.827 175.510 0.067 0.000 0.970 226 N CA 0.402 53.480 53.050 0.047 0.000 0.938 226 N CB 1.291 39.791 38.487 0.021 0.000 1.144 226 N HN 1.037 nan 8.380 nan 0.000 0.500 227 G N 1.427 110.271 108.800 0.073 0.000 2.777 227 G HA2 -0.068 3.892 3.960 0.000 0.000 0.211 227 G HA3 -0.068 3.892 3.960 0.000 0.000 0.211 227 G C 0.154 175.132 174.900 0.131 0.000 1.149 227 G CA 0.076 45.233 45.100 0.095 0.000 0.785 227 G HN 0.532 nan 8.290 nan 0.000 0.536 228 D N 0.724 121.205 120.400 0.136 0.000 3.168 228 D HA 0.265 4.905 4.640 0.000 0.000 0.255 228 D C -0.211 176.183 176.300 0.157 0.000 1.314 228 D CA -0.074 54.036 54.000 0.183 0.000 0.900 228 D CB 0.205 41.132 40.800 0.213 0.000 1.072 228 D HN 0.004 nan 8.370 nan 0.000 0.487 229 C N 0.655 120.047 119.300 0.153 0.000 2.411 229 C HA 0.673 5.133 4.460 0.000 0.000 0.330 229 C C 0.140 175.255 174.990 0.209 0.000 1.224 229 C CA -0.672 58.428 59.018 0.137 0.000 1.770 229 C CB 0.696 28.563 27.740 0.213 0.000 2.297 229 C HN 0.620 nan 8.230 nan 0.000 0.507 230 H N -0.278 118.929 119.070 0.228 0.000 2.990 230 H HA 0.737 5.293 4.556 0.000 0.000 0.343 230 H C -1.104 174.372 175.328 0.247 0.000 1.270 230 H CA -0.948 55.225 56.048 0.208 0.000 1.118 230 H CB 0.663 30.544 29.762 0.198 0.000 1.861 230 H HN 0.641 nan 8.280 nan 0.000 0.544 231 I N 1.068 121.863 120.570 0.374 0.000 2.577 231 I HA 0.427 4.597 4.170 0.000 0.000 0.300 231 I C -0.837 175.515 176.117 0.392 0.000 0.990 231 I CA -1.036 60.442 61.300 0.298 0.000 1.283 231 I CB 0.574 38.694 38.000 0.200 0.000 1.411 231 I HN 0.568 nan 8.210 nan 0.000 0.515 232 I N 7.433 128.177 120.570 0.290 0.000 2.439 232 I HA 0.268 4.438 4.170 0.000 0.000 0.285 232 I C -0.899 175.336 176.117 0.196 0.000 1.021 232 I CA -0.565 60.903 61.300 0.279 0.000 1.091 232 I CB 1.675 39.850 38.000 0.293 0.000 1.242 232 I HN 0.378 nan 8.210 nan 0.000 0.439 233 L N 7.108 128.440 121.223 0.181 0.000 2.278 233 L HA 0.347 4.687 4.340 0.000 0.000 0.287 233 L C 0.644 177.608 176.870 0.157 0.000 1.072 233 L CA -0.321 54.610 54.840 0.152 0.000 0.819 233 L CB 0.377 42.525 42.059 0.149 0.000 1.176 233 L HN 0.676 nan 8.230 nan 0.000 0.435 234 R N 1.520 122.099 120.500 0.131 0.000 2.629 234 R HA 0.469 4.809 4.340 0.000 0.000 0.408 234 R C 0.316 176.691 176.300 0.124 0.000 1.057 234 R CA -0.114 56.072 56.100 0.142 0.000 1.119 234 R CB 0.163 30.524 30.300 0.101 0.000 1.403 234 R HN 0.597 nan 8.270 nan 0.000 0.576 235 G N -0.955 107.900 108.800 0.091 0.000 2.888 235 G HA2 0.119 4.079 3.960 0.000 0.000 0.441 235 G HA3 0.119 4.079 3.960 0.000 0.000 0.441 235 G C 0.077 175.007 174.900 0.050 0.000 1.461 235 G CA -0.406 44.726 45.100 0.053 0.000 0.897 235 G HN 0.750 nan 8.290 nan 0.000 0.547 236 G N -0.758 108.063 108.800 0.035 0.000 3.433 236 G HA2 0.680 4.640 3.960 0.000 0.000 0.173 236 G HA3 0.680 4.640 3.960 0.000 0.000 0.173 236 G C 1.277 176.198 174.900 0.035 0.000 1.196 236 G CA 0.862 45.985 45.100 0.038 0.000 1.062 236 G HN 1.346 nan 8.290 nan 0.000 0.699 237 K N 0.630 121.049 120.400 0.031 0.000 2.209 237 K HA 0.031 4.351 4.320 0.000 0.000 0.204 237 K C -0.072 176.543 176.600 0.024 0.000 1.048 237 K CA 1.248 57.552 56.287 0.028 0.000 0.940 237 K CB 0.050 32.566 32.500 0.026 0.000 0.729 237 K HN 0.332 nan 8.250 nan 0.000 0.451 238 E N 0.429 120.640 120.200 0.018 0.000 2.408 238 E HA 0.451 4.801 4.350 0.000 0.000 0.275 238 E C -2.771 173.801 176.600 -0.046 0.000 0.935 238 E CA -2.618 53.781 56.400 -0.001 0.000 0.775 238 E CB 1.834 31.541 29.700 0.012 0.000 1.277 238 E HN -0.121 nan 8.360 nan 0.000 0.455 239 P HA 0.111 nan 4.420 nan 0.000 0.270 239 P C -0.005 176.989 177.300 -0.510 0.000 1.223 239 P CA -0.010 62.993 63.100 -0.162 0.000 0.785 239 P CB 0.376 32.015 31.700 -0.101 0.000 0.923 240 N N -0.179 118.229 118.700 -0.487 0.000 2.536 240 N HA 0.041 4.782 4.740 0.000 0.000 0.286 240 N C -0.057 175.235 175.510 -0.364 0.000 1.577 240 N CA -0.472 52.079 53.050 -0.832 0.000 0.883 240 N CB -0.800 37.505 38.487 -0.303 0.000 1.390 240 N HN 0.375 nan 8.380 nan 0.000 0.491 241 Y N -1.206 118.973 120.300 -0.202 0.000 2.478 241 Y HA 0.431 4.981 4.550 0.000 0.000 0.261 241 Y C 0.610 176.511 175.900 0.002 0.000 1.127 241 Y CA -0.778 57.298 58.100 -0.039 0.000 1.288 241 Y CB -0.651 37.796 38.460 -0.021 0.000 1.084 241 Y HN 0.108 nan 8.280 nan 0.000 0.530 242 S N 0.878 116.392 115.700 -0.311 0.000 2.584 242 S HA 0.368 4.838 4.470 0.000 0.000 0.270 242 S C 1.627 176.289 174.600 0.105 0.000 1.346 242 S CA -0.218 57.958 58.200 -0.040 0.000 1.018 242 S CB 1.375 64.519 63.200 -0.092 0.000 0.899 242 S HN 0.604 nan 8.310 nan 0.000 0.542 243 A N 1.850 124.722 122.820 0.087 0.000 2.032 243 A HA -0.167 4.153 4.320 0.000 0.000 0.221 243 A C 2.162 179.777 177.584 0.052 0.000 1.165 243 A CA 1.917 53.995 52.037 0.069 0.000 0.645 243 A CB -0.878 18.150 19.000 0.047 0.000 0.807 243 A HN 0.971 nan 8.150 nan 0.000 0.453 244 K N -0.997 119.426 120.400 0.038 0.000 2.002 244 K HA -0.246 4.074 4.320 0.000 0.000 0.209 244 K C 1.902 178.458 176.600 -0.075 0.000 1.048 244 K CA 1.972 58.231 56.287 -0.047 0.000 0.930 244 K CB -0.352 32.073 32.500 -0.125 0.000 0.714 244 K HN 0.619 nan 8.250 nan 0.000 0.438 245 H N 0.001 119.050 119.070 -0.034 0.000 2.357 245 H HA -0.077 4.479 4.556 0.000 0.000 0.301 245 H C 2.099 177.433 175.328 0.011 0.000 1.082 245 H CA 1.523 57.560 56.048 -0.017 0.000 1.342 245 H CB -0.306 29.437 29.762 -0.032 0.000 1.389 245 H HN -0.033 nan 8.280 nan 0.000 0.511 246 V N 0.927 120.933 119.914 0.154 0.000 2.324 246 V HA -0.328 3.792 4.120 0.000 0.000 0.250 246 V C 2.593 178.729 176.094 0.070 0.000 1.060 246 V CA 1.831 64.197 62.300 0.109 0.000 1.042 246 V CB -1.110 30.773 31.823 0.100 0.000 0.650 246 V HN 0.617 nan 8.190 nan 0.000 0.450 247 A N -0.271 122.577 122.820 0.046 0.000 1.877 247 A HA -0.255 4.065 4.320 0.000 0.000 0.216 247 A C 2.173 179.767 177.584 0.017 0.000 1.186 247 A CA 1.968 54.019 52.037 0.023 0.000 0.620 247 A CB -0.512 18.491 19.000 0.005 0.000 0.822 247 A HN 0.647 nan 8.150 nan 0.000 0.443 248 E N -0.343 119.860 120.200 0.005 0.000 2.058 248 E HA -0.142 4.208 4.350 0.000 0.000 0.194 248 E C 2.002 178.617 176.600 0.024 0.000 0.997 248 E CA 1.396 57.795 56.400 -0.001 0.000 0.801 248 E CB -0.379 29.303 29.700 -0.030 0.000 0.746 248 E HN 0.393 nan 8.360 nan 0.000 0.450 249 V N 1.683 121.627 119.914 0.049 0.000 2.343 249 V HA -0.271 3.849 4.120 0.000 0.000 0.247 249 V C 2.134 178.258 176.094 0.051 0.000 1.051 249 V CA 1.837 64.174 62.300 0.060 0.000 1.036 249 V CB -0.428 31.448 31.823 0.088 0.000 0.654 249 V HN 0.196 nan 8.190 nan 0.000 0.451 250 K N -0.157 120.272 120.400 0.049 0.000 2.103 250 K HA -0.260 4.060 4.320 0.000 0.000 0.207 250 K C 2.191 178.810 176.600 0.031 0.000 1.048 250 K CA 1.787 58.099 56.287 0.042 0.000 0.930 250 K CB -0.173 32.349 32.500 0.038 0.000 0.716 250 K HN 0.420 nan 8.250 nan 0.000 0.444 251 E N 0.508 120.722 120.200 0.024 0.000 2.031 251 E HA -0.130 4.220 4.350 0.000 0.000 0.193 251 E C 2.007 178.616 176.600 0.016 0.000 0.994 251 E CA 1.808 58.217 56.400 0.015 0.000 0.800 251 E CB -0.593 29.111 29.700 0.008 0.000 0.752 251 E HN 0.287 nan 8.360 nan 0.000 0.447 252 G N 0.835 109.646 108.800 0.019 0.000 2.446 252 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 252 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 252 G C 1.659 176.571 174.900 0.019 0.000 1.168 252 G CA 1.059 46.170 45.100 0.017 0.000 0.771 252 G HN 0.309 nan 8.290 nan 0.000 0.551 253 L N 0.479 121.719 121.223 0.028 0.000 2.042 253 L HA -0.126 4.214 4.340 0.000 0.000 0.210 253 L C 2.825 179.708 176.870 0.023 0.000 1.076 253 L CA 1.067 55.925 54.840 0.030 0.000 0.749 253 L CB -0.446 41.640 42.059 0.045 0.000 0.893 253 L HN 0.166 nan 8.230 nan 0.000 0.432 254 N N 0.835 119.548 118.700 0.022 0.000 2.058 254 N HA -0.183 4.557 4.740 0.000 0.000 0.191 254 N C 1.756 177.273 175.510 0.012 0.000 1.037 254 N CA 1.643 54.703 53.050 0.017 0.000 0.848 254 N CB -0.306 38.191 38.487 0.016 0.000 1.021 254 N HN 0.384 nan 8.380 nan 0.000 0.422 255 K N 0.938 121.344 120.400 0.010 0.000 2.360 255 K HA 0.035 4.355 4.320 0.000 0.000 0.201 255 K C 1.322 177.924 176.600 0.004 0.000 1.046 255 K CA 1.408 57.699 56.287 0.006 0.000 0.940 255 K CB -0.342 32.160 32.500 0.004 0.000 0.748 255 K HN 0.096 nan 8.250 nan 0.000 0.465 256 A N 0.507 123.330 122.820 0.005 0.000 2.308 256 A HA 0.473 4.793 4.320 0.000 0.000 0.217 256 A C 1.392 178.978 177.584 0.003 0.000 1.216 256 A CA 0.087 52.125 52.037 0.001 0.000 0.864 256 A CB -0.583 18.416 19.000 -0.002 0.000 0.902 256 A HN 0.570 nan 8.150 nan 0.000 0.499 257 G N -0.730 108.074 108.800 0.008 0.000 2.176 257 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 257 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 257 G C -0.115 174.795 174.900 0.016 0.000 1.024 257 G CA 0.568 45.675 45.100 0.010 0.000 0.755 257 G HN 0.481 nan 8.290 nan 0.000 0.507 258 L N -0.564 120.671 121.223 0.020 0.000 2.333 258 L HA 0.531 4.871 4.340 0.000 0.000 0.269 258 L C -2.065 174.827 176.870 0.036 0.000 1.010 258 L CA -2.674 52.184 54.840 0.030 0.000 0.818 258 L CB 2.049 44.126 42.059 0.031 0.000 1.306 258 L HN -0.170 nan 8.230 nan 0.000 0.430 259 P HA -0.017 nan 4.420 nan 0.000 0.265 259 P C -0.781 176.549 177.300 0.049 0.000 1.187 259 P CA -0.095 63.031 63.100 0.043 0.000 0.766 259 P CB 0.567 32.296 31.700 0.049 0.000 0.820 260 A N 3.955 126.799 122.820 0.040 0.000 3.004 260 A HA 0.273 4.593 4.320 0.000 0.000 0.286 260 A C 0.234 177.845 177.584 0.046 0.000 1.632 260 A CA 0.011 52.073 52.037 0.043 0.000 1.339 260 A CB -0.900 18.120 19.000 0.033 0.000 1.136 260 A HN 0.563 nan 8.150 nan 0.000 0.577 261 Q N 0.192 120.028 119.800 0.060 0.000 2.416 261 Q HA 0.768 5.108 4.340 0.000 0.000 0.281 261 Q C -1.080 174.968 176.000 0.080 0.000 1.067 261 Q CA -0.945 54.890 55.803 0.054 0.000 0.809 261 Q CB 2.186 30.947 28.738 0.039 0.000 1.418 261 Q HN 0.741 nan 8.270 nan 0.000 0.411 262 V N -1.403 118.548 119.914 0.062 0.000 3.147 262 V HA 0.746 4.866 4.120 0.000 0.000 0.306 262 V C -1.132 174.992 176.094 0.050 0.000 1.209 262 V CA -1.018 61.341 62.300 0.100 0.000 1.023 262 V CB 2.197 34.091 31.823 0.119 0.000 1.059 262 V HN 1.051 nan 8.190 nan 0.000 0.435 263 M N 3.360 123.024 119.600 0.107 0.000 2.364 263 M HA 0.716 5.196 4.480 0.000 0.000 0.334 263 M C -1.800 174.575 176.300 0.125 0.000 1.107 263 M CA -0.693 54.642 55.300 0.059 0.000 0.988 263 M CB 1.726 34.395 32.600 0.115 0.000 1.673 263 M HN 0.777 nan 8.290 nan 0.000 0.441 264 I N 3.363 123.992 120.570 0.097 0.000 2.378 264 I HA 0.263 4.433 4.170 0.000 0.000 0.291 264 I C -0.930 175.251 176.117 0.107 0.000 0.992 264 I CA -0.730 60.676 61.300 0.176 0.000 1.154 264 I CB 1.723 39.902 38.000 0.298 0.000 1.315 264 I HN 0.624 nan 8.210 nan 0.000 0.448 265 D N 5.921 126.416 120.400 0.158 0.000 2.313 265 D HA 0.200 4.840 4.640 0.000 0.000 0.239 265 D C 0.546 177.011 176.300 0.275 0.000 1.142 265 D CA -0.205 53.866 54.000 0.118 0.000 0.847 265 D CB 0.718 41.622 40.800 0.174 0.000 1.082 265 D HN 0.209 nan 8.370 nan 0.000 0.480 266 F N 1.489 121.439 119.950 -0.000 0.000 2.502 266 F HA 0.054 4.581 4.527 0.000 0.000 0.298 266 F C 1.731 177.504 175.800 -0.045 0.000 1.111 266 F CA -0.063 57.896 58.000 -0.069 0.000 1.445 266 F CB -0.894 38.041 39.000 -0.108 0.000 1.081 266 F HN 0.221 nan 8.300 nan 0.000 0.558 267 S N -2.175 113.624 115.700 0.164 0.000 2.647 267 S HA 0.448 4.918 4.470 0.000 0.000 0.284 267 S C 0.148 174.793 174.600 0.075 0.000 1.134 267 S CA 0.070 58.279 58.200 0.015 0.000 1.027 267 S CB 0.366 63.443 63.200 -0.206 0.000 1.180 267 S HN 0.463 nan 8.310 nan 0.000 0.521 268 H N -0.390 118.718 119.070 0.063 0.000 1.452 268 H HA -0.293 4.263 4.556 0.000 0.000 0.090 268 H C 1.411 176.776 175.328 0.062 0.000 0.620 268 H CA 1.596 57.679 56.048 0.058 0.000 1.901 268 H CB -1.647 28.148 29.762 0.055 0.000 2.257 268 H HN 0.636 nan 8.280 nan 0.000 0.961 269 A N 0.154 123.111 122.820 0.229 0.000 2.067 269 A HA -0.049 4.271 4.320 0.000 0.000 0.217 269 A C 1.857 179.518 177.584 0.128 0.000 1.156 269 A CA 1.480 53.599 52.037 0.138 0.000 0.683 269 A CB -0.159 18.906 19.000 0.109 0.000 0.808 269 A HN 0.552 nan 8.150 nan 0.000 0.455 270 N N 0.211 119.011 118.700 0.165 0.000 2.494 270 N HA -0.057 4.683 4.740 0.000 0.000 0.182 270 N C 1.242 176.850 175.510 0.164 0.000 1.076 270 N CA 1.273 54.452 53.050 0.216 0.000 0.908 270 N CB 0.081 38.739 38.487 0.285 0.000 0.967 270 N HN 0.591 nan 8.380 nan 0.000 0.449 271 S N -1.836 113.919 115.700 0.092 0.000 2.629 271 S HA 0.200 4.670 4.470 0.000 0.000 0.236 271 S C 0.432 175.048 174.600 0.026 0.000 1.010 271 S CA -0.374 57.845 58.200 0.031 0.000 0.981 271 S CB 0.338 63.539 63.200 0.002 0.000 0.919 271 S HN -0.014 nan 8.310 nan 0.000 0.514 272 S N 2.177 117.908 115.700 0.052 0.000 3.521 272 S HA -0.251 4.219 4.470 0.000 0.000 0.328 272 S C 0.599 175.217 174.600 0.030 0.000 1.165 272 S CA 1.394 59.617 58.200 0.039 0.000 0.941 272 S CB -2.065 61.149 63.200 0.024 0.000 0.951 272 S HN 1.502 nan 8.310 nan 0.000 0.539 273 K N -1.159 119.262 120.400 0.035 0.000 3.341 273 K HA -0.272 4.048 4.320 0.000 0.000 0.305 273 K C -0.655 175.963 176.600 0.029 0.000 1.270 273 K CA 2.101 58.407 56.287 0.032 0.000 0.897 273 K CB -2.003 30.524 32.500 0.045 0.000 1.264 273 K HN 0.634 nan 8.250 nan 0.000 0.468 274 Q N 0.544 120.342 119.800 -0.003 0.000 2.394 274 Q HA 0.325 4.665 4.340 0.000 0.000 0.259 274 Q C 0.799 176.742 176.000 -0.095 0.000 1.021 274 Q CA -0.309 55.455 55.803 -0.064 0.000 0.805 274 Q CB 0.377 29.043 28.738 -0.121 0.000 1.226 274 Q HN 0.379 nan 8.270 nan 0.000 0.476 275 F N 2.285 122.213 119.950 -0.037 0.000 2.115 275 F HA -0.240 4.287 4.527 0.000 0.000 0.300 275 F C 1.355 177.136 175.800 -0.033 0.000 1.092 275 F CA 1.255 59.231 58.000 -0.040 0.000 1.245 275 F CB -0.141 38.838 39.000 -0.036 0.000 0.995 275 F HN 0.279 nan 8.300 nan 0.000 0.481 276 K N 0.700 120.603 120.400 -0.828 0.000 2.147 276 K HA -0.132 4.188 4.320 0.000 0.000 0.205 276 K C 1.914 178.378 176.600 -0.226 0.000 1.049 276 K CA 1.591 57.589 56.287 -0.482 0.000 0.936 276 K CB -0.282 31.852 32.500 -0.610 0.000 0.722 276 K HN 0.348 nan 8.250 nan 0.000 0.446 277 K N 0.931 121.204 120.400 -0.213 0.000 2.519 277 K HA -0.138 4.182 4.320 0.000 0.000 0.196 277 K C 1.816 178.333 176.600 -0.138 0.000 1.041 277 K CA 0.800 56.998 56.287 -0.147 0.000 0.954 277 K CB 0.066 32.498 32.500 -0.113 0.000 0.774 277 K HN 0.259 nan 8.250 nan 0.000 0.480 278 Q N -0.264 119.487 119.800 -0.081 0.000 2.224 278 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 278 Q C 1.797 177.730 176.000 -0.111 0.000 0.970 278 Q CA 0.826 56.606 55.803 -0.038 0.000 0.865 278 Q CB 0.059 28.849 28.738 0.086 0.000 0.922 278 Q HN 0.294 nan 8.270 nan 0.000 0.445 279 M N 0.499 120.037 119.600 -0.104 0.000 2.200 279 M HA -0.107 4.373 4.480 0.000 0.000 0.265 279 M C 1.261 177.442 176.300 -0.198 0.000 1.066 279 M CA 1.218 56.446 55.300 -0.119 0.000 1.127 279 M CB -0.645 31.907 32.600 -0.081 0.000 1.379 279 M HN 0.120 nan 8.290 nan 0.000 0.420 280 D N 0.245 120.518 120.400 -0.211 0.000 2.117 280 D HA -0.070 4.570 4.640 0.000 0.000 0.198 280 D C 2.260 178.330 176.300 -0.384 0.000 0.982 280 D CA 1.047 54.912 54.000 -0.225 0.000 0.828 280 D CB -0.032 40.672 40.800 -0.160 0.000 0.967 280 D HN 0.168 nan 8.370 nan 0.000 0.464 281 V N 1.077 120.644 119.914 -0.579 0.000 2.343 281 V HA -0.242 3.878 4.120 0.000 0.000 0.247 281 V C 2.771 178.201 176.094 -1.105 0.000 1.051 281 V CA 1.278 62.955 62.300 -1.038 0.000 1.036 281 V CB -0.582 30.590 31.823 -1.085 0.000 0.654 281 V HN 0.345 nan 8.190 nan 0.000 0.451 282 C N 0.537 119.216 119.300 -1.034 0.000 2.413 282 C HA -0.137 4.323 4.460 0.000 0.000 0.276 282 C C 3.085 177.826 174.990 -0.416 0.000 1.248 282 C CA 0.942 59.455 59.018 -0.843 0.000 1.742 282 C CB -1.230 26.331 27.740 -0.299 0.000 2.017 282 C HN 0.581 nan 8.230 nan 0.000 0.481 283 A N -0.063 122.571 122.820 -0.310 0.000 1.858 283 A HA -0.219 4.101 4.320 0.000 0.000 0.216 283 A C 2.158 179.648 177.584 -0.158 0.000 1.190 283 A CA 2.187 54.116 52.037 -0.180 0.000 0.617 283 A CB -1.032 17.884 19.000 -0.140 0.000 0.827 283 A HN 0.736 nan 8.150 nan 0.000 0.443 284 D N -0.141 120.144 120.400 -0.192 0.000 2.097 284 D HA -0.124 4.516 4.640 0.000 0.000 0.195 284 D C 2.006 178.263 176.300 -0.071 0.000 0.989 284 D CA 1.811 55.760 54.000 -0.086 0.000 0.827 284 D CB -0.106 40.698 40.800 0.007 0.000 0.966 284 D HN 0.179 nan 8.370 nan 0.000 0.456 285 V N 0.564 120.372 119.914 -0.177 0.000 2.407 285 V HA -0.253 3.867 4.120 0.000 0.000 0.248 285 V C 2.934 179.016 176.094 -0.019 0.000 1.055 285 V CA 1.314 63.571 62.300 -0.070 0.000 1.049 285 V CB -0.536 31.228 31.823 -0.099 0.000 0.662 285 V HN 0.379 nan 8.190 nan 0.000 0.455 286 C N -0.497 118.769 119.300 -0.056 0.000 2.425 286 C HA -0.173 4.287 4.460 0.000 0.000 0.277 286 C C 2.844 177.828 174.990 -0.010 0.000 1.280 286 C CA 0.939 59.946 59.018 -0.017 0.000 1.744 286 C CB -1.014 26.705 27.740 -0.034 0.000 1.989 286 C HN 0.603 nan 8.230 nan 0.000 0.491 287 Q N -0.001 119.788 119.800 -0.018 0.000 2.079 287 Q HA -0.218 4.122 4.340 0.000 0.000 0.200 287 Q C 2.321 178.326 176.000 0.008 0.000 0.974 287 Q CA 1.379 57.178 55.803 -0.006 0.000 0.840 287 Q CB -0.279 28.455 28.738 -0.007 0.000 0.898 287 Q HN 0.735 nan 8.270 nan 0.000 0.430 288 Q N 0.397 120.208 119.800 0.019 0.000 2.061 288 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 288 Q C 2.194 178.211 176.000 0.027 0.000 0.984 288 Q CA 1.228 57.050 55.803 0.031 0.000 0.846 288 Q CB -0.166 28.602 28.738 0.052 0.000 0.902 288 Q HN 0.421 nan 8.270 nan 0.000 0.421 289 I N 0.629 121.215 120.570 0.028 0.000 2.113 289 I HA -0.288 3.882 4.170 0.000 0.000 0.238 289 I C 2.503 178.629 176.117 0.014 0.000 1.070 289 I CA 1.040 62.354 61.300 0.024 0.000 1.332 289 I CB -0.565 37.452 38.000 0.028 0.000 1.044 289 I HN 0.169 nan 8.210 nan 0.000 0.402 290 A N 1.030 123.856 122.820 0.010 0.000 1.948 290 A HA -0.191 4.129 4.320 0.000 0.000 0.220 290 A C 2.398 179.985 177.584 0.005 0.000 1.177 290 A CA 2.064 54.104 52.037 0.005 0.000 0.636 290 A CB -1.494 17.506 19.000 0.000 0.000 0.815 290 A HN 0.524 nan 8.150 nan 0.000 0.449 291 G N -1.799 107.006 108.800 0.008 0.000 2.432 291 G HA2 0.233 4.193 3.960 0.000 0.000 0.219 291 G HA3 0.233 4.193 3.960 0.000 0.000 0.219 291 G C 1.155 176.061 174.900 0.009 0.000 1.135 291 G CA 1.101 46.206 45.100 0.008 0.000 0.767 291 G HN 1.734 nan 8.290 nan 0.000 0.550 292 G N -0.866 107.940 108.800 0.011 0.000 2.321 292 G HA2 -0.123 3.837 3.960 0.000 0.000 0.174 292 G HA3 -0.123 3.837 3.960 0.000 0.000 0.174 292 G C -0.053 174.855 174.900 0.013 0.000 1.008 292 G CA 0.241 45.347 45.100 0.010 0.000 0.739 292 G HN 0.471 nan 8.290 nan 0.000 0.502 293 E N 1.681 121.892 120.200 0.018 0.000 2.161 293 E HA 0.404 4.754 4.350 0.000 0.000 0.263 293 E C 1.376 177.989 176.600 0.021 0.000 1.185 293 E CA 0.132 56.546 56.400 0.023 0.000 0.938 293 E CB 0.243 29.963 29.700 0.033 0.000 1.023 293 E HN 0.419 nan 8.360 nan 0.000 0.433 294 K N 3.262 123.672 120.400 0.016 0.000 2.459 294 K HA 0.071 4.391 4.320 0.000 0.000 0.193 294 K C 1.483 178.091 176.600 0.013 0.000 1.030 294 K CA 0.603 56.897 56.287 0.011 0.000 1.026 294 K CB 0.327 32.831 32.500 0.008 0.000 0.809 294 K HN 0.494 nan 8.250 nan 0.000 0.504 295 A N 1.635 124.468 122.820 0.021 0.000 1.969 295 A HA -0.047 4.273 4.320 0.000 0.000 0.218 295 A C 1.190 178.789 177.584 0.025 0.000 1.169 295 A CA 0.648 52.701 52.037 0.026 0.000 0.635 295 A CB -0.349 18.674 19.000 0.037 0.000 0.810 295 A HN 0.179 nan 8.150 nan 0.000 0.445 296 I N 1.742 122.329 120.570 0.029 0.000 2.372 296 I HA -0.001 4.169 4.170 0.000 0.000 0.298 296 I C 0.824 176.937 176.117 -0.006 0.000 1.137 296 I CA -0.234 61.083 61.300 0.028 0.000 1.314 296 I CB 0.590 38.622 38.000 0.053 0.000 1.444 296 I HN 0.420 nan 8.210 nan 0.000 0.541 297 I N 2.303 122.849 120.570 -0.040 0.000 3.728 297 I HA 0.480 4.650 4.170 0.000 0.000 0.307 297 I C 0.866 176.912 176.117 -0.117 0.000 1.276 297 I CA -0.080 61.174 61.300 -0.076 0.000 1.285 297 I CB -0.351 37.592 38.000 -0.096 0.000 1.038 297 I HN 0.421 nan 8.210 nan 0.000 0.445 298 G N 0.087 108.815 108.800 -0.121 0.000 2.523 298 G HA2 0.608 4.568 3.960 0.000 0.000 0.291 298 G HA3 0.608 4.568 3.960 0.000 0.000 0.291 298 G C -1.511 173.301 174.900 -0.148 0.000 1.450 298 G CA -0.086 44.915 45.100 -0.165 0.000 0.790 298 G HN 0.545 nan 8.290 nan 0.000 0.496 299 V N -2.215 117.558 119.914 -0.235 0.000 3.114 299 V HA 0.921 5.041 4.120 0.000 0.000 0.308 299 V C -0.492 175.338 176.094 -0.439 0.000 1.168 299 V CA -1.145 60.939 62.300 -0.360 0.000 1.015 299 V CB 2.020 33.497 31.823 -0.576 0.000 1.050 299 V HN 1.112 nan 8.190 nan 0.000 0.433 300 M N 2.889 122.198 119.600 -0.485 0.000 2.393 300 M HA 0.851 5.331 4.480 0.000 0.000 0.316 300 M C -2.052 174.001 176.300 -0.411 0.000 1.087 300 M CA -0.559 54.536 55.300 -0.341 0.000 0.937 300 M CB 2.004 34.530 32.600 -0.123 0.000 1.668 300 M HN 0.714 nan 8.290 nan 0.000 0.438 301 V N 3.814 123.553 119.914 -0.291 0.000 2.733 301 V HA 0.365 4.485 4.120 0.000 0.000 0.306 301 V C -0.960 175.058 176.094 -0.126 0.000 1.084 301 V CA -0.809 61.373 62.300 -0.198 0.000 0.905 301 V CB 2.249 33.959 31.823 -0.187 0.000 1.010 301 V HN 0.819 nan 8.190 nan 0.000 0.424 302 E N 2.538 122.679 120.200 -0.098 0.000 2.089 302 E HA 0.519 4.869 4.350 0.000 0.000 0.284 302 E C -0.381 176.182 176.600 -0.062 0.000 1.023 302 E CA -0.007 56.321 56.400 -0.121 0.000 0.819 302 E CB 1.641 31.246 29.700 -0.157 0.000 1.076 302 E HN 0.627 nan 8.360 nan 0.000 0.396 303 S N 3.232 118.889 115.700 -0.072 0.000 2.599 303 S HA 0.513 4.983 4.470 0.000 0.000 0.287 303 S C -1.147 173.426 174.600 -0.044 0.000 1.105 303 S CA -0.590 57.627 58.200 0.030 0.000 0.899 303 S CB 1.707 64.998 63.200 0.153 0.000 1.100 303 S HN 0.558 nan 8.310 nan 0.000 0.482 304 H N 1.061 120.177 119.070 0.077 0.000 2.984 304 H HA 0.475 5.031 4.556 0.000 0.000 0.277 304 H C 0.539 176.059 175.328 0.319 0.000 1.502 304 H CA -0.410 55.653 56.048 0.025 0.000 1.195 304 H CB 0.772 30.469 29.762 -0.108 0.000 1.866 304 H HN 0.575 nan 8.280 nan 0.000 0.594 305 L N 0.151 121.739 121.223 0.608 0.000 2.072 305 L HA 0.056 4.396 4.340 0.000 0.000 0.205 305 L C 0.419 177.419 176.870 0.217 0.000 1.079 305 L CA 0.977 56.039 54.840 0.370 0.000 0.752 305 L CB 0.044 42.203 42.059 0.168 0.000 0.906 305 L HN 0.035 nan 8.230 nan 0.000 0.436 306 V N -0.035 119.906 119.914 0.044 0.000 2.604 306 V HA 0.165 4.285 4.120 0.000 0.000 0.305 306 V C -0.026 176.010 176.094 -0.097 0.000 1.043 306 V CA -1.067 61.224 62.300 -0.015 0.000 0.888 306 V CB 1.783 33.566 31.823 -0.066 0.000 0.995 306 V HN 0.276 nan 8.190 nan 0.000 0.429 307 E N 3.202 123.326 120.200 -0.127 0.000 2.391 307 E HA 0.568 4.918 4.350 0.000 0.000 0.255 307 E C 0.544 176.826 176.600 -0.530 0.000 1.187 307 E CA 0.289 56.473 56.400 -0.359 0.000 0.941 307 E CB 0.651 30.154 29.700 -0.329 0.000 1.010 307 E HN 1.308 nan 8.360 nan 0.000 0.458 308 G N 0.877 109.058 108.800 -1.032 0.000 2.632 308 G HA2 -0.183 3.777 3.960 0.000 0.000 0.224 308 G HA3 -0.183 3.777 3.960 0.000 0.000 0.224 308 G C -0.840 173.841 174.900 -0.365 0.000 1.341 308 G CA -0.120 44.551 45.100 -0.714 0.000 0.880 308 G HN 1.235 nan 8.290 nan 0.000 0.566 309 N N -0.518 118.058 118.700 -0.206 0.000 2.825 309 N HA 0.608 5.348 4.740 0.000 0.000 0.253 309 N C -0.787 174.652 175.510 -0.119 0.000 1.426 309 N CA -0.022 52.938 53.050 -0.149 0.000 0.851 309 N CB 1.622 40.051 38.487 -0.096 0.000 1.470 309 N HN 1.482 nan 8.380 nan 0.000 0.517 310 Q N -1.039 118.684 119.800 -0.129 0.000 2.462 310 Q HA 0.588 4.928 4.340 0.000 0.000 0.285 310 Q C -1.319 174.606 176.000 -0.125 0.000 1.035 310 Q CA -0.913 54.821 55.803 -0.115 0.000 0.799 310 Q CB 1.699 30.360 28.738 -0.128 0.000 1.452 310 Q HN 0.743 nan 8.270 nan 0.000 0.404 311 S N 0.614 116.254 115.700 -0.099 0.000 2.713 311 S HA 0.492 4.962 4.470 0.000 0.000 0.283 311 S C 0.520 175.046 174.600 -0.125 0.000 1.161 311 S CA -0.855 57.287 58.200 -0.097 0.000 0.999 311 S CB 0.763 63.929 63.200 -0.056 0.000 1.039 311 S HN 0.717 nan 8.310 nan 0.000 0.548 312 L N -0.295 120.851 121.223 -0.128 0.000 2.408 312 L HA 0.274 4.614 4.340 0.000 0.000 0.215 312 L C 0.926 177.742 176.870 -0.089 0.000 1.081 312 L CA 0.417 55.170 54.840 -0.145 0.000 0.840 312 L CB -0.121 41.821 42.059 -0.195 0.000 1.002 312 L HN 0.615 nan 8.230 nan 0.000 0.468 313 E N 0.578 120.743 120.200 -0.058 0.000 2.325 313 E HA 0.144 4.494 4.350 0.000 0.000 0.295 313 E C 0.418 177.000 176.600 -0.031 0.000 1.461 313 E CA 0.056 56.434 56.400 -0.035 0.000 1.698 313 E CB 0.480 30.171 29.700 -0.016 0.000 1.496 313 E HN 0.149 nan 8.360 nan 0.000 0.474 314 S N -1.046 114.631 115.700 -0.039 0.000 2.733 314 S HA 0.205 4.675 4.470 0.000 0.000 0.247 314 S C 1.237 175.819 174.600 -0.029 0.000 1.043 314 S CA 0.041 58.222 58.200 -0.032 0.000 1.066 314 S CB 1.189 64.367 63.200 -0.037 0.000 1.045 314 S HN 0.504 nan 8.310 nan 0.000 0.586 315 G N 3.209 111.989 108.800 -0.033 0.000 2.225 315 G HA2 -0.259 3.701 3.960 0.000 0.000 0.267 315 G HA3 -0.259 3.701 3.960 0.000 0.000 0.267 315 G C -0.206 174.676 174.900 -0.029 0.000 1.024 315 G CA 0.732 45.815 45.100 -0.029 0.000 0.784 315 G HN 0.576 nan 8.290 nan 0.000 0.507 316 E N -0.020 120.158 120.200 -0.036 0.000 2.343 316 E HA 0.712 5.062 4.350 0.000 0.000 0.270 316 E C -2.418 174.158 176.600 -0.039 0.000 0.895 316 E CA -2.120 54.260 56.400 -0.033 0.000 0.767 316 E CB 0.712 30.394 29.700 -0.030 0.000 1.248 316 E HN 0.034 nan 8.360 nan 0.000 0.440 317 P HA 0.167 nan 4.420 nan 0.000 0.272 317 P C -0.510 176.770 177.300 -0.034 0.000 1.248 317 P CA -0.185 62.898 63.100 -0.029 0.000 0.799 317 P CB 0.353 32.043 31.700 -0.017 0.000 0.997 318 L N 0.021 121.230 121.223 -0.024 0.000 2.322 318 L HA 0.545 4.885 4.340 0.000 0.000 0.279 318 L C 0.507 177.381 176.870 0.007 0.000 1.036 318 L CA -1.140 53.684 54.840 -0.027 0.000 0.807 318 L CB 1.209 43.253 42.059 -0.024 0.000 1.226 318 L HN 0.386 nan 8.230 nan 0.000 0.433 319 A N 2.226 125.039 122.820 -0.012 0.000 2.407 319 A HA 0.178 4.498 4.320 0.000 0.000 0.248 319 A C -0.763 176.846 177.584 0.042 0.000 1.082 319 A CA -0.094 51.951 52.037 0.013 0.000 0.785 319 A CB 0.072 19.058 19.000 -0.023 0.000 1.020 319 A HN 0.570 nan 8.150 nan 0.000 0.489 320 Y N 1.403 121.674 120.300 -0.048 0.000 2.497 320 Y HA 0.353 4.903 4.550 0.000 0.000 0.334 320 Y C 1.464 177.305 175.900 -0.099 0.000 1.199 320 Y CA 0.880 58.947 58.100 -0.056 0.000 1.425 320 Y CB 0.446 38.880 38.460 -0.044 0.000 1.291 320 Y HN 1.412 nan 8.280 nan 0.000 0.562 321 G N 4.195 112.398 108.800 -0.995 0.000 2.296 321 G HA2 -0.361 3.599 3.960 0.000 0.000 0.282 321 G HA3 -0.361 3.599 3.960 0.000 0.000 0.282 321 G C 0.052 174.449 174.900 -0.839 0.000 1.014 321 G CA 0.725 45.279 45.100 -0.911 0.000 0.812 321 G HN 0.692 nan 8.290 nan 0.000 0.508 322 K N 0.176 120.248 120.400 -0.548 0.000 2.292 322 K HA 0.567 4.887 4.320 0.000 0.000 0.257 322 K C 0.579 176.988 176.600 -0.318 0.000 0.940 322 K CA -0.320 55.719 56.287 -0.413 0.000 0.811 322 K CB 1.209 33.571 32.500 -0.231 0.000 1.120 322 K HN 0.126 nan 8.250 nan 0.000 0.428 323 S N 3.413 118.962 115.700 -0.252 0.000 2.560 323 S HA 0.064 4.534 4.470 0.000 0.000 0.284 323 S C 1.088 175.552 174.600 -0.227 0.000 1.327 323 S CA -0.440 57.691 58.200 -0.115 0.000 1.055 323 S CB 0.120 63.300 63.200 -0.032 0.000 0.868 323 S HN 0.607 nan 8.310 nan 0.000 0.506 324 I N 1.827 122.201 120.570 -0.327 0.000 3.976 324 I HA 0.241 4.411 4.170 0.000 0.000 0.337 324 I C 0.822 176.852 176.117 -0.145 0.000 1.359 324 I CA -0.264 60.819 61.300 -0.361 0.000 1.098 324 I CB -0.349 37.233 38.000 -0.696 0.000 1.027 324 I HN 0.641 nan 8.210 nan 0.000 0.394 325 T N -2.383 112.150 114.554 -0.036 0.000 1.850 325 T HA 0.301 4.651 4.350 0.000 0.000 0.176 325 T C 0.131 174.844 174.700 0.021 0.000 0.702 325 T CA -0.294 61.840 62.100 0.058 0.000 1.184 325 T CB -0.224 68.735 68.868 0.152 0.000 3.221 325 T HN -0.018 nan 8.240 nan 0.000 0.405 326 D N 2.002 122.417 120.400 0.025 0.000 2.341 326 D HA 0.553 5.193 4.640 0.000 0.000 0.245 326 D C 0.005 176.280 176.300 -0.042 0.000 1.106 326 D CA -0.065 53.930 54.000 -0.008 0.000 0.905 326 D CB 1.130 41.904 40.800 -0.044 0.000 1.202 326 D HN 0.780 nan 8.370 nan 0.000 0.426 327 A N 1.528 124.330 122.820 -0.029 0.000 2.440 327 A HA 0.355 4.675 4.320 0.000 0.000 0.251 327 A C 0.036 177.569 177.584 -0.084 0.000 1.089 327 A CA -0.275 51.714 52.037 -0.080 0.000 0.779 327 A CB 0.086 19.111 19.000 0.041 0.000 1.022 327 A HN 0.643 nan 8.150 nan 0.000 0.492 328 C N 1.489 120.665 119.300 -0.207 0.000 2.630 328 C HA 0.709 5.169 4.460 0.000 0.000 0.346 328 C C 0.490 175.368 174.990 -0.188 0.000 1.245 328 C CA -0.670 58.282 59.018 -0.110 0.000 1.804 328 C CB 0.958 28.666 27.740 -0.052 0.000 2.279 328 C HN 0.855 nan 8.230 nan 0.000 0.498 329 I N 0.884 121.474 120.570 0.033 0.000 2.612 329 I HA 0.664 4.835 4.170 0.000 0.000 0.295 329 I C 0.648 176.798 176.117 0.055 0.000 1.011 329 I CA 0.079 61.448 61.300 0.115 0.000 1.326 329 I CB 0.205 38.302 38.000 0.163 0.000 1.427 329 I HN 0.723 nan 8.210 nan 0.000 0.537 330 G N 2.885 111.724 108.800 0.065 0.000 2.611 330 G HA2 -0.018 3.942 3.960 0.000 0.000 0.273 330 G HA3 -0.018 3.942 3.960 0.000 0.000 0.273 330 G C 0.182 175.184 174.900 0.171 0.000 1.305 330 G CA -0.597 44.572 45.100 0.115 0.000 1.010 330 G HN 1.043 nan 8.290 nan 0.000 0.509 331 W N -0.380 120.970 121.300 0.082 0.000 2.388 331 W HA -0.079 4.581 4.660 0.000 0.000 0.294 331 W C 2.042 178.584 176.519 0.039 0.000 1.212 331 W CA 1.556 58.943 57.345 0.070 0.000 1.271 331 W CB 0.115 29.608 29.460 0.054 0.000 1.126 331 W HN 0.702 nan 8.180 nan 0.000 0.535 332 E N 0.935 121.138 120.200 0.004 0.000 2.058 332 E HA -0.233 4.117 4.350 0.000 0.000 0.194 332 E C 1.681 178.181 176.600 -0.166 0.000 0.997 332 E CA 2.121 58.474 56.400 -0.077 0.000 0.801 332 E CB -0.527 29.192 29.700 0.032 0.000 0.746 332 E HN 0.051 nan 8.360 nan 0.000 0.450 333 D N -0.965 119.376 120.400 -0.098 0.000 2.219 333 D HA -0.089 4.551 4.640 0.000 0.000 0.205 333 D C 1.726 177.923 176.300 -0.171 0.000 0.970 333 D CA 1.243 55.190 54.000 -0.088 0.000 0.851 333 D CB -0.250 40.549 40.800 -0.001 0.000 0.943 333 D HN 0.213 nan 8.370 nan 0.000 0.488 334 T N 0.619 114.997 114.554 -0.293 0.000 2.701 334 T HA -0.161 4.189 4.350 0.000 0.000 0.263 334 T C 1.569 175.952 174.700 -0.529 0.000 1.040 334 T CA 1.223 63.077 62.100 -0.410 0.000 1.147 334 T CB -0.208 68.312 68.868 -0.579 0.000 0.865 334 T HN 0.182 nan 8.240 nan 0.000 0.426 335 D N 1.150 121.097 120.400 -0.755 0.000 2.123 335 D HA -0.108 4.532 4.640 0.000 0.000 0.196 335 D C 2.288 178.429 176.300 -0.264 0.000 0.992 335 D CA 1.364 55.047 54.000 -0.527 0.000 0.833 335 D CB -0.103 40.424 40.800 -0.454 0.000 0.954 335 D HN 0.370 nan 8.370 nan 0.000 0.455 336 A N 1.202 123.894 122.820 -0.214 0.000 1.877 336 A HA -0.116 4.204 4.320 0.000 0.000 0.216 336 A C 2.505 180.029 177.584 -0.100 0.000 1.186 336 A CA 1.264 53.227 52.037 -0.123 0.000 0.620 336 A CB -0.964 17.979 19.000 -0.094 0.000 0.822 336 A HN 0.403 nan 8.150 nan 0.000 0.443 337 L N -0.855 120.305 121.223 -0.105 0.000 2.012 337 L HA -0.184 4.156 4.340 0.000 0.000 0.210 337 L C 2.227 179.068 176.870 -0.047 0.000 1.073 337 L CA 1.535 56.344 54.840 -0.052 0.000 0.748 337 L CB -0.277 41.767 42.059 -0.024 0.000 0.891 337 L HN 0.295 nan 8.230 nan 0.000 0.431 338 L N -0.058 121.107 121.223 -0.096 0.000 2.083 338 L HA -0.179 4.161 4.340 0.000 0.000 0.209 338 L C 2.711 179.547 176.870 -0.058 0.000 1.083 338 L CA 1.737 56.528 54.840 -0.082 0.000 0.752 338 L CB -0.815 41.172 42.059 -0.120 0.000 0.899 338 L HN 0.208 nan 8.230 nan 0.000 0.433 339 R N -1.219 119.242 120.500 -0.065 0.000 2.115 339 R HA -0.106 4.234 4.340 0.000 0.000 0.226 339 R C 2.230 178.511 176.300 -0.032 0.000 1.100 339 R CA 0.811 56.884 56.100 -0.045 0.000 0.980 339 R CB -0.250 30.021 30.300 -0.048 0.000 0.875 339 R HN 0.495 nan 8.270 nan 0.000 0.445 340 Q N 0.538 120.319 119.800 -0.031 0.000 2.084 340 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 340 Q C 2.195 178.191 176.000 -0.007 0.000 0.978 340 Q CA 1.240 57.030 55.803 -0.021 0.000 0.844 340 Q CB -0.050 28.673 28.738 -0.024 0.000 0.898 340 Q HN 0.348 nan 8.270 nan 0.000 0.426 341 L N -0.043 121.183 121.223 0.005 0.000 2.046 341 L HA -0.182 4.158 4.340 0.000 0.000 0.208 341 L C 2.514 179.384 176.870 0.000 0.000 1.077 341 L CA 0.962 55.813 54.840 0.019 0.000 0.747 341 L CB -0.616 41.457 42.059 0.024 0.000 0.896 341 L HN 0.216 nan 8.230 nan 0.000 0.432 342 A N 0.312 123.125 122.820 -0.011 0.000 1.902 342 A HA -0.203 4.117 4.320 0.000 0.000 0.217 342 A C 2.061 179.639 177.584 -0.010 0.000 1.181 342 A CA 1.807 53.836 52.037 -0.013 0.000 0.623 342 A CB -0.552 18.437 19.000 -0.018 0.000 0.818 342 A HN 0.448 nan 8.150 nan 0.000 0.443 343 N N 0.565 119.259 118.700 -0.011 0.000 2.120 343 N HA -0.121 4.619 4.740 0.000 0.000 0.188 343 N C 1.917 177.423 175.510 -0.006 0.000 1.024 343 N CA 1.531 54.575 53.050 -0.010 0.000 0.852 343 N CB -0.578 37.901 38.487 -0.012 0.000 1.003 343 N HN 0.482 nan 8.380 nan 0.000 0.424 344 A N 1.027 123.845 122.820 -0.004 0.000 1.877 344 A HA -0.082 4.238 4.320 0.000 0.000 0.216 344 A C 2.549 180.134 177.584 0.002 0.000 1.186 344 A CA 1.350 53.387 52.037 0.000 0.000 0.620 344 A CB -0.840 18.164 19.000 0.007 0.000 0.822 344 A HN 0.102 nan 8.150 nan 0.000 0.443 345 V N 0.414 120.329 119.914 0.001 0.000 2.407 345 V HA -0.236 3.884 4.120 0.000 0.000 0.248 345 V C 2.633 178.726 176.094 -0.003 0.000 1.055 345 V CA 2.199 64.499 62.300 -0.001 0.000 1.049 345 V CB -0.607 31.212 31.823 -0.006 0.000 0.662 345 V HN 0.453 nan 8.190 nan 0.000 0.455 346 K N 0.430 120.827 120.400 -0.004 0.000 2.057 346 K HA -0.099 4.221 4.320 0.000 0.000 0.207 346 K C 2.201 178.800 176.600 -0.003 0.000 1.049 346 K CA 1.748 58.033 56.287 -0.004 0.000 0.931 346 K CB -0.543 31.953 32.500 -0.006 0.000 0.714 346 K HN 0.462 nan 8.250 nan 0.000 0.440 347 A N 0.830 123.649 122.820 -0.003 0.000 1.929 347 A HA -0.124 4.196 4.320 0.000 0.000 0.216 347 A C 2.235 179.818 177.584 -0.000 0.000 1.176 347 A CA 1.391 53.427 52.037 -0.002 0.000 0.628 347 A CB -0.400 18.599 19.000 -0.002 0.000 0.816 347 A HN 0.334 nan 8.150 nan 0.000 0.444 348 R N 0.387 120.887 120.500 0.001 0.000 2.081 348 R HA -0.173 4.167 4.340 0.000 0.000 0.235 348 R C 2.305 178.606 176.300 0.002 0.000 1.131 348 R CA 1.764 57.866 56.100 0.003 0.000 0.960 348 R CB -0.240 30.062 30.300 0.004 0.000 0.856 348 R HN 0.655 nan 8.270 nan 0.000 0.436 349 R N -0.073 120.427 120.500 0.000 0.000 2.276 349 R HA 0.142 4.483 4.340 0.000 0.000 0.203 349 R C 0.893 177.193 176.300 -0.000 0.000 1.017 349 R CA 0.597 56.697 56.100 -0.000 0.000 1.010 349 R CB -0.414 29.885 30.300 -0.001 0.000 0.900 349 R HN 0.240 nan 8.270 nan 0.000 0.469 350 G N 0.000 108.800 108.800 -0.000 0.000 5.446 350 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 350 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 350 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 350 G HN 0.000 nan 8.290 nan 0.000 0.925