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 3mv2_1_A DATA FIRST_RESID -2 DATA SEQUENCE PHMXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXETAIWIKN SKLPAVLVAA GAFDAAVQAL SKQVGVVKLE PLKKYFTNIY DATA SEQUENCE EGCRTYIPST PCELPAQLGY VRAYDDTVSE DQILPYVPGL DVVNEKMNEG DATA SEQUENCE YKNFKLNKPD IAIECFREAI YRITLLMVDD AEDEKLAHKI LETAREYILG DATA SEQUENCE LSIELERRSL KEGNTVRMLE LAAYFTKAKL SPIHRTNALQ VAMSQHFKHK DATA SEQUENCE NFLQASYFAG EFLKIISSGP RAEQARKIKN KADSMASDAI PIDFDPYAKF DATA SEQUENCE DICAATYKPI YEDTPSVSDP LTGSKYVITE KDKIDRIAMI SKIGAPASGL DATA SEQUENCE RIRV 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.013 177.300 -0.478 0.000 1.155 -2 P CA 0.000 62.921 63.100 -0.298 0.000 0.800 -2 P CB 0.000 31.551 31.700 -0.248 0.000 0.726 -1 H N -0.411 118.583 119.070 -0.127 0.000 2.713 -1 H HA 0.384 4.941 4.556 0.001 0.000 0.340 -1 H C 0.893 176.102 175.328 -0.200 0.000 1.271 -1 H CA -0.720 55.251 56.048 -0.128 0.000 1.306 -1 H CB 1.376 31.088 29.762 -0.083 0.000 1.839 -1 H HN 0.071 nan 8.280 nan 0.000 0.627 901 T N 0.955 114.888 114.554 -1.035 0.000 2.620 901 T HA -0.279 4.072 4.350 0.001 0.000 0.267 901 T C 1.696 176.142 174.700 -0.422 0.000 1.044 901 T CA 2.786 64.377 62.100 -0.849 0.000 1.161 901 T CB -0.731 67.876 68.868 -0.435 0.000 0.862 901 T HN 0.427 nan 8.240 nan 0.000 0.438 902 A N 0.888 123.543 122.820 -0.274 0.000 1.873 902 A HA -0.136 4.185 4.320 0.001 0.000 0.218 902 A C 2.266 179.806 177.584 -0.072 0.000 1.193 902 A CA 1.889 53.848 52.037 -0.130 0.000 0.629 902 A CB -0.968 17.970 19.000 -0.103 0.000 0.826 902 A HN 0.583 nan 8.150 nan 0.000 0.447 903 I N -1.809 118.697 120.570 -0.107 0.000 2.145 903 I HA -0.369 3.801 4.170 0.001 0.000 0.244 903 I C 2.558 178.774 176.117 0.165 0.000 1.075 903 I CA 1.751 63.060 61.300 0.014 0.000 1.332 903 I CB -0.463 37.549 38.000 0.020 0.000 1.033 903 I HN 0.536 nan 8.210 nan 0.000 0.410 904 W N 0.904 122.174 121.300 -0.050 0.000 2.332 904 W HA -0.187 4.474 4.660 0.001 0.000 0.321 904 W C 2.530 179.039 176.519 -0.016 0.000 1.219 904 W CA 0.876 58.201 57.345 -0.034 0.000 1.277 904 W CB -1.368 28.063 29.460 -0.049 0.000 1.161 904 W HN 0.094 nan 8.180 nan 0.000 0.476 905 I N 0.404 121.107 120.570 0.222 0.000 2.454 905 I HA -0.287 3.883 4.170 0.001 0.000 0.254 905 I C 2.455 178.625 176.117 0.088 0.000 1.156 905 I CA 1.550 62.928 61.300 0.130 0.000 1.433 905 I CB -0.628 37.424 38.000 0.087 0.000 1.082 905 I HN 0.028 nan 8.210 nan 0.000 0.432 906 K N 1.462 121.909 120.400 0.080 0.000 2.155 906 K HA -0.118 4.203 4.320 0.001 0.000 0.203 906 K C 1.451 178.090 176.600 0.064 0.000 1.052 906 K CA 1.421 57.742 56.287 0.056 0.000 0.948 906 K CB -0.057 32.467 32.500 0.041 0.000 0.728 906 K HN 0.419 nan 8.250 nan 0.000 0.448 907 N N -0.300 118.454 118.700 0.091 0.000 2.415 907 N HA -0.051 4.689 4.740 0.001 0.000 0.176 907 N C -0.390 175.158 175.510 0.062 0.000 1.042 907 N CA 0.028 53.126 53.050 0.081 0.000 0.902 907 N CB 0.563 39.114 38.487 0.108 0.000 0.986 907 N HN -0.018 nan 8.380 nan 0.000 0.447 908 S N -0.280 115.458 115.700 0.064 0.000 2.570 908 S HA 0.311 4.782 4.470 0.001 0.000 0.286 908 S C -1.240 173.385 174.600 0.042 0.000 1.143 908 S CA -0.737 57.486 58.200 0.040 0.000 0.921 908 S CB 0.998 64.207 63.200 0.016 0.000 1.108 908 S HN -0.076 nan 8.310 nan 0.000 0.456 909 K N 2.748 123.168 120.400 0.033 0.000 2.498 909 K HA 0.330 4.651 4.320 0.001 0.000 0.207 909 K C -0.057 176.556 176.600 0.022 0.000 1.033 909 K CA -0.174 56.135 56.287 0.036 0.000 1.138 909 K CB -0.090 32.432 32.500 0.036 0.000 0.860 909 K HN 0.565 nan 8.250 nan 0.000 0.490 910 L N -2.737 118.490 121.223 0.006 0.000 2.349 910 L HA 0.415 4.756 4.340 0.001 0.000 0.275 910 L C -1.845 175.008 176.870 -0.029 0.000 1.115 910 L CA -1.553 53.281 54.840 -0.010 0.000 0.820 910 L CB 0.209 42.257 42.059 -0.019 0.000 1.135 910 L HN -0.128 nan 8.230 nan 0.000 0.445 911 P HA -0.412 nan 4.420 nan 0.000 0.224 911 P C 1.629 178.842 177.300 -0.144 0.000 1.130 911 P CA 3.137 66.192 63.100 -0.074 0.000 0.976 911 P CB -0.003 31.659 31.700 -0.063 0.000 0.781 912 A N -1.342 121.388 122.820 -0.150 0.000 1.915 912 A HA -0.270 4.051 4.320 0.001 0.000 0.220 912 A C 2.348 179.841 177.584 -0.151 0.000 1.198 912 A CA 2.832 54.761 52.037 -0.180 0.000 0.647 912 A CB -1.824 17.081 19.000 -0.159 0.000 0.825 912 A HN 0.146 nan 8.150 nan 0.000 0.456 913 V N -0.165 119.686 119.914 -0.105 0.000 2.453 913 V HA -0.179 3.942 4.120 0.001 0.000 0.247 913 V C 2.501 178.626 176.094 0.052 0.000 1.048 913 V CA 1.576 63.840 62.300 -0.059 0.000 1.049 913 V CB -0.693 31.103 31.823 -0.044 0.000 0.672 913 V HN 0.557 nan 8.190 nan 0.000 0.457 914 L N -0.305 120.936 121.223 0.030 0.000 2.017 914 L HA -0.155 4.186 4.340 0.001 0.000 0.208 914 L C 2.525 179.474 176.870 0.131 0.000 1.073 914 L CA 1.253 56.147 54.840 0.091 0.000 0.745 914 L CB -0.771 41.325 42.059 0.062 0.000 0.894 914 L HN 0.208 nan 8.230 nan 0.000 0.432 915 V N 0.335 120.226 119.914 -0.038 0.000 2.287 915 V HA -0.314 3.807 4.120 0.001 0.000 0.248 915 V C 2.754 179.011 176.094 0.272 0.000 1.053 915 V CA 1.956 64.195 62.300 -0.103 0.000 1.027 915 V CB -1.006 30.436 31.823 -0.635 0.000 0.646 915 V HN 0.503 nan 8.190 nan 0.000 0.447 916 A N -0.235 122.700 122.820 0.191 0.000 2.067 916 A HA 0.060 4.380 4.320 0.001 0.000 0.219 916 A C 2.127 180.045 177.584 0.556 0.000 1.158 916 A CA 1.582 53.810 52.037 0.318 0.000 0.661 916 A CB -0.497 18.547 19.000 0.074 0.000 0.801 916 A HN 0.616 nan 8.150 nan 0.000 0.452 917 A N -1.613 121.509 122.820 0.503 0.000 2.302 917 A HA 0.434 4.755 4.320 0.001 0.000 0.219 917 A C 1.692 179.492 177.584 0.360 0.000 1.243 917 A CA 1.011 53.309 52.037 0.436 0.000 0.856 917 A CB -1.040 18.164 19.000 0.340 0.000 0.893 917 A HN 1.787 nan 8.150 nan 0.000 0.491 918 G N -1.801 107.315 108.800 0.527 0.000 2.155 918 G HA2 -0.035 3.925 3.960 0.001 0.000 0.257 918 G HA3 -0.035 3.925 3.960 0.001 0.000 0.257 918 G C 0.523 175.526 174.900 0.172 0.000 0.983 918 G CA 0.298 45.613 45.100 0.358 0.000 0.676 918 G HN 1.677 nan 8.290 nan 0.000 0.528 919 A N 0.198 123.207 122.820 0.316 0.000 3.157 919 A HA 0.714 5.035 4.320 0.001 0.000 0.276 919 A C 1.177 179.017 177.584 0.426 0.000 1.524 919 A CA -0.111 52.077 52.037 0.253 0.000 1.236 919 A CB -0.356 18.750 19.000 0.177 0.000 1.173 919 A HN 0.275 nan 8.150 nan 0.000 0.595 920 F N 0.318 120.357 119.950 0.150 0.000 2.069 920 F HA -0.173 4.354 4.527 0.001 0.000 0.298 920 F C 2.136 178.063 175.800 0.211 0.000 1.113 920 F CA 1.553 59.705 58.000 0.253 0.000 1.214 920 F CB -0.669 38.477 39.000 0.242 0.000 0.978 920 F HN 0.477 nan 8.300 nan 0.000 0.474 921 D N 0.103 120.689 120.400 0.310 0.000 2.106 921 D HA -0.187 4.454 4.640 0.001 0.000 0.191 921 D C 2.306 178.704 176.300 0.163 0.000 0.997 921 D CA 1.579 55.691 54.000 0.185 0.000 0.834 921 D CB -0.396 40.473 40.800 0.115 0.000 0.956 921 D HN 0.168 nan 8.370 nan 0.000 0.448 922 A N 0.659 123.572 122.820 0.154 0.000 1.948 922 A HA -0.149 4.172 4.320 0.001 0.000 0.220 922 A C 2.343 180.001 177.584 0.123 0.000 1.177 922 A CA 2.806 54.914 52.037 0.119 0.000 0.636 922 A CB -0.771 18.295 19.000 0.109 0.000 0.815 922 A HN 0.326 nan 8.150 nan 0.000 0.449 923 A N -0.698 122.221 122.820 0.165 0.000 1.898 923 A HA 0.108 4.429 4.320 0.001 0.000 0.214 923 A C 2.188 179.888 177.584 0.193 0.000 1.183 923 A CA 1.497 53.618 52.037 0.140 0.000 0.622 923 A CB -0.859 18.187 19.000 0.077 0.000 0.824 923 A HN 0.474 nan 8.150 nan 0.000 0.444 924 V N 0.241 120.300 119.914 0.241 0.000 2.332 924 V HA -0.342 3.779 4.120 0.001 0.000 0.248 924 V C 2.516 178.674 176.094 0.106 0.000 1.055 924 V CA 2.238 64.640 62.300 0.169 0.000 1.038 924 V CB -1.179 30.705 31.823 0.101 0.000 0.651 924 V HN 0.625 nan 8.190 nan 0.000 0.450 925 Q N -0.127 119.730 119.800 0.095 0.000 2.167 925 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 925 Q C 2.405 178.442 176.000 0.061 0.000 0.970 925 Q CA 1.517 57.360 55.803 0.067 0.000 0.855 925 Q CB -0.314 28.461 28.738 0.061 0.000 0.911 925 Q HN 0.703 nan 8.270 nan 0.000 0.438 926 A N 0.799 123.661 122.820 0.069 0.000 1.898 926 A HA -0.062 4.259 4.320 0.001 0.000 0.214 926 A C 1.989 179.606 177.584 0.055 0.000 1.183 926 A CA 0.681 52.751 52.037 0.055 0.000 0.622 926 A CB -0.456 18.573 19.000 0.050 0.000 0.824 926 A HN 0.257 nan 8.150 nan 0.000 0.444 927 L N -0.474 120.792 121.223 0.071 0.000 2.362 927 L HA -0.103 4.237 4.340 0.001 0.000 0.219 927 L C 2.725 179.629 176.870 0.057 0.000 1.134 927 L CA 1.136 56.017 54.840 0.069 0.000 0.807 927 L CB -0.299 41.821 42.059 0.101 0.000 0.927 927 L HN 0.457 nan 8.230 nan 0.000 0.447 928 S N 0.115 115.847 115.700 0.053 0.000 2.362 928 S HA -0.103 4.368 4.470 0.001 0.000 0.221 928 S C 1.950 176.571 174.600 0.036 0.000 1.032 928 S CA 1.076 59.301 58.200 0.041 0.000 0.973 928 S CB 0.133 63.355 63.200 0.037 0.000 0.849 928 S HN 0.370 nan 8.310 nan 0.000 0.465 929 K N 0.402 120.824 120.400 0.036 0.000 2.228 929 K HA 0.062 4.383 4.320 0.001 0.000 0.202 929 K C 2.332 178.952 176.600 0.032 0.000 1.051 929 K CA 0.905 57.211 56.287 0.031 0.000 0.960 929 K CB -0.052 32.466 32.500 0.030 0.000 0.743 929 K HN 0.436 nan 8.250 nan 0.000 0.458 930 Q N -0.248 119.574 119.800 0.036 0.000 2.204 930 Q HA 0.044 4.385 4.340 0.001 0.000 0.198 930 Q C 1.357 177.382 176.000 0.041 0.000 0.946 930 Q CA 0.724 56.550 55.803 0.037 0.000 0.859 930 Q CB 0.655 29.415 28.738 0.037 0.000 0.946 930 Q HN 0.004 nan 8.270 nan 0.000 0.474 931 V N -0.958 118.982 119.914 0.042 0.000 3.382 931 V HA 0.235 4.356 4.120 0.001 0.000 0.296 931 V C 0.527 176.647 176.094 0.043 0.000 1.529 931 V CA 0.608 62.935 62.300 0.045 0.000 1.048 931 V CB 1.092 32.942 31.823 0.044 0.000 0.878 931 V HN 0.480 nan 8.190 nan 0.000 0.442 932 G N 1.220 110.043 108.800 0.039 0.000 2.176 932 G HA2 -0.214 3.747 3.960 0.001 0.000 0.252 932 G HA3 -0.214 3.747 3.960 0.001 0.000 0.252 932 G C 0.199 175.119 174.900 0.033 0.000 1.024 932 G CA 0.381 45.501 45.100 0.033 0.000 0.755 932 G HN 0.467 nan 8.290 nan 0.000 0.507 933 V N -0.339 119.599 119.914 0.039 0.000 2.585 933 V HA 0.328 4.449 4.120 0.001 0.000 0.296 933 V C 1.390 177.498 176.094 0.024 0.000 1.035 933 V CA 0.695 63.019 62.300 0.039 0.000 1.084 933 V CB 1.440 33.295 31.823 0.053 0.000 0.953 933 V HN 0.205 nan 8.190 nan 0.000 0.483 934 V N 3.419 123.341 119.914 0.014 0.000 3.161 934 V HA 0.187 4.308 4.120 0.001 0.000 0.221 934 V C 0.929 177.016 176.094 -0.011 0.000 1.296 934 V CA 0.112 62.412 62.300 0.001 0.000 1.306 934 V CB 0.273 32.095 31.823 -0.001 0.000 1.171 934 V HN 0.743 nan 8.190 nan 0.000 0.513 935 K N 1.483 121.878 120.400 -0.010 0.000 2.316 935 K HA 0.296 4.617 4.320 0.001 0.000 0.289 935 K C 0.465 177.039 176.600 -0.043 0.000 1.070 935 K CA -0.105 56.169 56.287 -0.022 0.000 0.928 935 K CB 0.883 33.376 32.500 -0.011 0.000 1.039 935 K HN 0.290 nan 8.250 nan 0.000 0.480 936 L N 3.421 124.599 121.223 -0.075 0.000 2.375 936 L HA -0.028 4.313 4.340 0.001 0.000 0.215 936 L C 1.562 178.339 176.870 -0.156 0.000 1.108 936 L CA 0.355 55.115 54.840 -0.135 0.000 0.830 936 L CB -0.128 41.827 42.059 -0.173 0.000 0.959 936 L HN 0.660 nan 8.230 nan 0.000 0.457 937 E N 1.262 121.396 120.200 -0.111 0.000 2.065 937 E HA -0.209 4.141 4.350 0.001 0.000 0.201 937 E C -0.879 175.648 176.600 -0.121 0.000 1.016 937 E CA 1.609 57.948 56.400 -0.103 0.000 0.818 937 E CB -1.144 28.518 29.700 -0.064 0.000 0.749 937 E HN 0.426 nan 8.360 nan 0.000 0.453 938 P HA -0.022 nan 4.420 nan 0.000 0.258 938 P C 0.058 177.158 177.300 -0.333 0.000 1.403 938 P CA 0.651 63.633 63.100 -0.197 0.000 0.826 938 P CB 0.318 31.921 31.700 -0.162 0.000 1.414 939 L N -0.912 120.178 121.223 -0.221 0.000 2.966 939 L HA 0.296 4.637 4.340 0.001 0.000 0.262 939 L C 2.194 179.029 176.870 -0.058 0.000 1.165 939 L CA 0.453 55.223 54.840 -0.116 0.000 0.978 939 L CB -0.235 41.730 42.059 -0.156 0.000 1.337 939 L HN -0.222 nan 8.230 nan 0.000 0.563 940 K N 0.230 120.544 120.400 -0.144 0.000 1.985 940 K HA -0.243 4.078 4.320 0.001 0.000 0.210 940 K C 2.079 178.638 176.600 -0.069 0.000 1.047 940 K CA 1.726 57.932 56.287 -0.135 0.000 0.932 940 K CB 0.033 32.466 32.500 -0.112 0.000 0.716 940 K HN 0.153 nan 8.250 nan 0.000 0.439 941 K N -0.173 120.125 120.400 -0.171 0.000 2.089 941 K HA -0.227 4.094 4.320 0.001 0.000 0.210 941 K C 2.007 178.381 176.600 -0.377 0.000 1.048 941 K CA 1.996 58.094 56.287 -0.314 0.000 0.926 941 K CB -0.259 31.934 32.500 -0.512 0.000 0.714 941 K HN 0.266 nan 8.250 nan 0.000 0.448 942 Y N -0.749 119.576 120.300 0.042 0.000 2.242 942 Y HA -0.148 4.403 4.550 0.001 0.000 0.291 942 Y C 2.094 178.059 175.900 0.109 0.000 1.137 942 Y CA 0.888 59.033 58.100 0.074 0.000 1.181 942 Y CB -0.270 38.233 38.460 0.072 0.000 0.989 942 Y HN 0.007 nan 8.280 nan 0.000 0.527 943 F N -0.126 119.783 119.950 -0.068 0.000 2.146 943 F HA -0.190 4.338 4.527 0.001 0.000 0.298 943 F C 2.466 178.220 175.800 -0.078 0.000 1.096 943 F CA 1.533 59.394 58.000 -0.232 0.000 1.275 943 F CB -1.160 37.510 39.000 -0.549 0.000 1.008 943 F HN -0.083 nan 8.300 nan 0.000 0.480 944 T N 0.242 114.910 114.554 0.191 0.000 2.622 944 T HA -0.206 4.145 4.350 0.001 0.000 0.266 944 T C 1.833 176.656 174.700 0.205 0.000 1.047 944 T CA 1.772 64.001 62.100 0.215 0.000 1.159 944 T CB -0.381 68.557 68.868 0.116 0.000 0.863 944 T HN 0.127 nan 8.240 nan 0.000 0.422 945 N N 1.095 119.851 118.700 0.093 0.000 2.104 945 N HA -0.026 4.714 4.740 0.001 0.000 0.190 945 N C 1.882 177.451 175.510 0.099 0.000 1.024 945 N CA 0.949 54.044 53.050 0.075 0.000 0.853 945 N CB -0.508 37.984 38.487 0.008 0.000 1.008 945 N HN 0.411 nan 8.380 nan 0.000 0.424 946 I N -0.211 120.411 120.570 0.086 0.000 2.142 946 I HA -0.313 3.858 4.170 0.001 0.000 0.240 946 I C 2.175 178.363 176.117 0.118 0.000 1.078 946 I CA 1.117 62.442 61.300 0.042 0.000 1.343 946 I CB -0.379 37.596 38.000 -0.042 0.000 1.046 946 I HN 0.088 nan 8.210 nan 0.000 0.405 947 Y N 2.057 122.427 120.300 0.116 0.000 2.070 947 Y HA -0.292 4.258 4.550 0.001 0.000 0.280 947 Y C 2.508 178.529 175.900 0.202 0.000 1.148 947 Y CA 1.932 60.164 58.100 0.220 0.000 1.125 947 Y CB -0.219 38.442 38.460 0.334 0.000 0.975 947 Y HN 0.170 nan 8.280 nan 0.000 0.492 948 E N -0.958 119.411 120.200 0.280 0.000 2.274 948 E HA -0.069 4.282 4.350 0.001 0.000 0.194 948 E C 2.236 178.893 176.600 0.094 0.000 0.996 948 E CA 0.596 57.104 56.400 0.181 0.000 0.840 948 E CB -0.323 29.526 29.700 0.248 0.000 0.772 948 E HN 0.639 nan 8.360 nan 0.000 0.491 949 G N 1.322 110.181 108.800 0.099 0.000 2.534 949 G HA2 -0.210 3.751 3.960 0.001 0.000 0.217 949 G HA3 -0.210 3.751 3.960 0.001 0.000 0.217 949 G C 1.508 176.487 174.900 0.131 0.000 1.128 949 G CA 0.893 46.059 45.100 0.110 0.000 0.784 949 G HN 0.456 nan 8.290 nan 0.000 0.542 950 C N -1.267 118.082 119.300 0.081 0.000 2.994 950 C HA 0.720 5.180 4.460 0.001 0.000 0.284 950 C C 0.545 175.566 174.990 0.053 0.000 1.404 950 C CA -1.493 57.593 59.018 0.114 0.000 1.775 950 C CB -1.031 26.784 27.740 0.124 0.000 2.458 950 C HN 0.114 nan 8.230 nan 0.000 0.593 951 R N 0.655 121.108 120.500 -0.079 0.000 2.628 951 R HA 0.700 5.041 4.340 0.001 0.000 0.288 951 R C -0.830 175.276 176.300 -0.322 0.000 0.980 951 R CA 0.234 56.162 56.100 -0.286 0.000 0.891 951 R CB 2.021 32.098 30.300 -0.372 0.000 1.188 951 R HN 0.387 nan 8.270 nan 0.000 0.450 952 T N 1.746 116.004 114.554 -0.493 0.000 2.916 952 T HA 0.540 4.890 4.350 0.001 0.000 0.305 952 T C -1.674 172.658 174.700 -0.613 0.000 1.119 952 T CA -0.579 61.288 62.100 -0.388 0.000 1.008 952 T CB 0.763 69.531 68.868 -0.167 0.000 1.129 952 T HN 0.370 nan 8.240 nan 0.000 0.480 953 Y N 3.873 124.133 120.300 -0.067 0.000 2.352 953 Y HA 0.660 5.210 4.550 0.001 0.000 0.339 953 Y C 0.311 176.183 175.900 -0.046 0.000 0.992 953 Y CA -1.397 56.665 58.100 -0.062 0.000 1.100 953 Y CB 1.225 39.655 38.460 -0.049 0.000 1.192 953 Y HN 0.470 nan 8.280 nan 0.000 0.458 954 I N 6.547 127.154 120.570 0.062 0.000 2.412 954 I HA 0.433 4.603 4.170 0.001 0.000 0.296 954 I C -2.519 173.625 176.117 0.045 0.000 0.987 954 I CA -3.145 58.176 61.300 0.034 0.000 1.180 954 I CB 1.864 39.863 38.000 -0.002 0.000 1.340 954 I HN 0.447 nan 8.210 nan 0.000 0.455 955 P HA 0.062 nan 4.420 nan 0.000 0.265 955 P C -0.408 176.902 177.300 0.015 0.000 1.193 955 P CA -0.008 63.106 63.100 0.024 0.000 0.765 955 P CB 0.539 32.247 31.700 0.014 0.000 0.823 956 S N 1.635 117.343 115.700 0.013 0.000 2.603 956 S HA 0.142 4.612 4.470 0.001 0.000 0.268 956 S C 1.632 176.234 174.600 0.003 0.000 1.317 956 S CA -0.293 57.911 58.200 0.008 0.000 1.012 956 S CB 0.471 63.675 63.200 0.007 0.000 0.926 956 S HN 0.489 nan 8.310 nan 0.000 0.539 957 T N 3.446 118.001 114.554 0.001 0.000 2.472 957 T HA -0.016 4.335 4.350 0.001 0.000 0.249 957 T C -1.911 172.789 174.700 -0.001 0.000 1.205 957 T CA 0.804 62.904 62.100 0.000 0.000 1.268 957 T CB -1.167 67.701 68.868 -0.001 0.000 0.872 957 T HN 0.533 nan 8.240 nan 0.000 0.393 958 P HA 0.105 nan 4.420 nan 0.000 0.252 958 P C 0.642 177.940 177.300 -0.003 0.000 1.183 958 P CA 0.023 63.122 63.100 -0.003 0.000 0.973 958 P CB -0.659 31.039 31.700 -0.003 0.000 0.990 959 C N 3.413 122.711 119.300 -0.003 0.000 2.393 959 C HA -0.207 4.254 4.460 0.001 0.000 0.275 959 C C 1.838 176.824 174.990 -0.007 0.000 1.170 959 C CA 1.753 60.769 59.018 -0.004 0.000 1.827 959 C CB -1.727 26.010 27.740 -0.005 0.000 2.131 959 C HN 0.587 nan 8.230 nan 0.000 0.474 960 E N 0.183 120.378 120.200 -0.008 0.000 2.382 960 E HA 0.296 4.647 4.350 0.001 0.000 0.190 960 E C -0.084 176.511 176.600 -0.010 0.000 1.125 960 E CA 0.004 56.398 56.400 -0.010 0.000 0.929 960 E CB -0.350 29.344 29.700 -0.009 0.000 1.053 960 E HN 0.499 nan 8.360 nan 0.000 0.475 961 L N 1.885 123.103 121.223 -0.008 0.000 2.344 961 L HA 0.466 4.807 4.340 0.001 0.000 0.272 961 L C -2.412 174.454 176.870 -0.008 0.000 1.035 961 L CA -2.586 52.250 54.840 -0.006 0.000 0.807 961 L CB 0.924 42.980 42.059 -0.003 0.000 1.237 961 L HN -0.082 nan 8.230 nan 0.000 0.442 962 P HA 0.265 nan 4.420 nan 0.000 0.277 962 P C -1.151 176.153 177.300 0.007 0.000 1.240 962 P CA -0.523 62.570 63.100 -0.011 0.000 0.798 962 P CB 0.967 32.659 31.700 -0.014 0.000 0.979 963 A N 3.031 125.859 122.820 0.013 0.000 2.429 963 A HA 0.077 4.398 4.320 0.001 0.000 0.242 963 A C 0.291 177.943 177.584 0.114 0.000 1.088 963 A CA 0.025 52.101 52.037 0.066 0.000 0.784 963 A CB -0.372 18.684 19.000 0.094 0.000 1.038 963 A HN 0.600 nan 8.150 nan 0.000 0.501 964 Q N -0.141 119.716 119.800 0.095 0.000 2.271 964 Q HA 0.447 4.787 4.340 0.001 0.000 0.258 964 Q C -0.849 175.144 176.000 -0.012 0.000 0.936 964 Q CA -0.750 55.080 55.803 0.045 0.000 0.909 964 Q CB 1.801 30.540 28.738 0.002 0.000 1.253 964 Q HN 0.624 nan 8.270 nan 0.000 0.440 965 L N 1.923 123.095 121.223 -0.086 0.000 2.453 965 L HA 0.403 4.744 4.340 0.001 0.000 0.272 965 L C 0.049 176.678 176.870 -0.401 0.000 1.182 965 L CA 0.922 55.543 54.840 -0.365 0.000 0.858 965 L CB 0.591 42.451 42.059 -0.331 0.000 1.120 965 L HN 0.687 nan 8.230 nan 0.000 0.474 966 G N 3.271 111.741 108.800 -0.550 0.000 2.638 966 G HA2 0.470 4.431 3.960 0.001 0.000 0.302 966 G HA3 0.470 4.431 3.960 0.001 0.000 0.302 966 G C -1.879 172.737 174.900 -0.474 0.000 1.365 966 G CA -0.393 44.489 45.100 -0.365 0.000 0.987 966 G HN 0.419 nan 8.290 nan 0.000 0.495 967 Y N 0.341 120.604 120.300 -0.061 0.000 2.387 967 Y HA 0.484 5.035 4.550 0.001 0.000 0.330 967 Y C 0.350 176.286 175.900 0.060 0.000 1.133 967 Y CA -0.664 57.455 58.100 0.030 0.000 1.152 967 Y CB 2.481 41.007 38.460 0.110 0.000 1.215 967 Y HN 0.272 nan 8.280 nan 0.000 0.466 968 V N 5.114 125.173 119.914 0.241 0.000 2.311 968 V HA 0.393 4.513 4.120 0.001 0.000 0.275 968 V C 0.025 176.210 176.094 0.152 0.000 1.022 968 V CA -0.996 61.372 62.300 0.114 0.000 0.830 968 V CB 0.369 32.196 31.823 0.006 0.000 1.012 968 V HN 0.728 nan 8.190 nan 0.000 0.452 969 R N 2.912 123.486 120.500 0.124 0.000 2.543 969 R HA 0.540 4.880 4.340 0.001 0.000 0.268 969 R C 1.318 177.588 176.300 -0.049 0.000 1.067 969 R CA 0.020 56.154 56.100 0.057 0.000 1.142 969 R CB 1.081 31.458 30.300 0.127 0.000 1.110 969 R HN 0.700 nan 8.270 nan 0.000 0.549 970 A N 1.438 124.124 122.820 -0.223 0.000 2.014 970 A HA -0.017 4.304 4.320 0.001 0.000 0.218 970 A C 0.107 177.359 177.584 -0.554 0.000 1.163 970 A CA 1.115 52.883 52.037 -0.449 0.000 0.652 970 A CB -0.033 18.473 19.000 -0.824 0.000 0.808 970 A HN 0.643 nan 8.150 nan 0.000 0.449 971 Y N -0.836 119.480 120.300 0.026 0.000 2.857 971 Y HA 0.470 5.021 4.550 0.001 0.000 0.318 971 Y C -0.650 175.265 175.900 0.025 0.000 1.313 971 Y CA -1.344 56.770 58.100 0.023 0.000 1.117 971 Y CB 0.984 39.452 38.460 0.014 0.000 1.344 971 Y HN 0.192 nan 8.280 nan 0.000 0.525 972 D N -0.870 119.662 120.400 0.220 0.000 2.342 972 D HA 0.128 4.768 4.640 0.001 0.000 0.243 972 D C -0.152 176.200 176.300 0.087 0.000 1.019 972 D CA -0.440 53.630 54.000 0.117 0.000 0.864 972 D CB 1.895 42.743 40.800 0.081 0.000 1.315 972 D HN 0.627 nan 8.370 nan 0.000 0.468 973 D N 0.648 121.088 120.400 0.067 0.000 7.136 973 D HA -0.222 4.419 4.640 0.001 0.000 0.223 973 D C 0.350 176.673 176.300 0.040 0.000 1.984 973 D CA 2.044 56.074 54.000 0.049 0.000 0.688 973 D CB -0.289 40.532 40.800 0.035 0.000 0.682 973 D HN 0.493 nan 8.370 nan 0.000 0.940 974 T N 1.755 116.327 114.554 0.031 0.000 4.309 974 T HA 0.325 4.676 4.350 0.001 0.000 0.242 974 T C 0.034 174.730 174.700 -0.006 0.000 1.142 974 T CA -0.223 61.884 62.100 0.012 0.000 1.042 974 T CB 0.164 69.035 68.868 0.005 0.000 1.366 974 T HN -0.088 nan 8.240 nan 0.000 0.942 975 V N 0.278 120.193 119.914 0.002 0.000 3.012 975 V HA 0.329 4.449 4.120 0.001 0.000 0.307 975 V C 0.132 176.223 176.094 -0.005 0.000 1.166 975 V CA -1.390 60.894 62.300 -0.027 0.000 0.974 975 V CB 2.326 34.124 31.823 -0.042 0.000 1.040 975 V HN 0.505 nan 8.190 nan 0.000 0.428 976 S N 1.756 117.442 115.700 -0.022 0.000 2.593 976 S HA -0.021 4.449 4.470 0.001 0.000 0.300 976 S C 1.136 175.750 174.600 0.024 0.000 1.267 976 S CA -0.026 58.172 58.200 -0.003 0.000 1.065 976 S CB 0.247 63.439 63.200 -0.014 0.000 0.807 976 S HN 0.853 nan 8.310 nan 0.000 0.499 977 E N 1.514 121.731 120.200 0.029 0.000 2.396 977 E HA -0.186 4.165 4.350 0.001 0.000 0.200 977 E C 0.796 177.428 176.600 0.055 0.000 1.023 977 E CA 0.817 57.244 56.400 0.045 0.000 0.857 977 E CB -0.025 29.696 29.700 0.035 0.000 0.775 977 E HN 0.576 nan 8.360 nan 0.000 0.525 978 D N 0.689 121.114 120.400 0.041 0.000 2.117 978 D HA -0.149 4.492 4.640 0.001 0.000 0.198 978 D C 1.171 177.509 176.300 0.064 0.000 0.982 978 D CA 0.956 54.982 54.000 0.044 0.000 0.828 978 D CB -0.130 40.685 40.800 0.026 0.000 0.967 978 D HN 0.139 nan 8.370 nan 0.000 0.464 979 Q N 0.343 120.179 119.800 0.060 0.000 2.414 979 Q HA 0.197 4.537 4.340 0.001 0.000 0.286 979 Q C -0.416 175.695 176.000 0.185 0.000 0.941 979 Q CA -0.127 55.733 55.803 0.094 0.000 0.951 979 Q CB -0.248 28.491 28.738 0.002 0.000 1.188 979 Q HN 0.203 nan 8.270 nan 0.000 0.418 980 I N 2.299 122.966 120.570 0.163 0.000 2.291 980 I HA 0.233 4.404 4.170 0.001 0.000 0.290 980 I C -0.662 175.546 176.117 0.152 0.000 1.050 980 I CA -0.121 61.295 61.300 0.194 0.000 1.245 980 I CB 0.496 38.624 38.000 0.212 0.000 1.405 980 I HN 0.229 nan 8.210 nan 0.000 0.478 981 L N 8.335 129.538 121.223 -0.034 0.000 2.303 981 L HA 0.648 4.988 4.340 0.001 0.000 0.256 981 L C -2.497 173.902 176.870 -0.785 0.000 1.034 981 L CA -1.886 52.701 54.840 -0.422 0.000 0.832 981 L CB 2.491 44.395 42.059 -0.259 0.000 1.403 981 L HN 0.292 nan 8.230 nan 0.000 0.419 982 P HA 0.046 nan 4.420 nan 0.000 0.276 982 P C -1.524 175.443 177.300 -0.556 0.000 1.244 982 P CA -0.297 62.066 63.100 -1.228 0.000 0.801 982 P CB 0.692 31.310 31.700 -1.804 0.000 1.006 983 Y N 2.036 122.087 120.300 -0.415 0.000 2.402 983 Y HA 0.324 4.874 4.550 0.001 0.000 0.333 983 Y C -0.801 174.959 175.900 -0.234 0.000 1.076 983 Y CA 0.048 57.977 58.100 -0.285 0.000 1.299 983 Y CB 0.366 38.720 38.460 -0.177 0.000 1.197 983 Y HN 0.033 nan 8.280 nan 0.000 0.517 984 V N 9.398 128.808 119.914 -0.840 0.000 2.409 984 V HA 0.292 4.413 4.120 0.001 0.000 0.290 984 V C -2.172 173.468 176.094 -0.758 0.000 1.017 984 V CA -1.964 59.956 62.300 -0.633 0.000 0.841 984 V CB 1.466 33.062 31.823 -0.379 0.000 1.003 984 V HN 0.779 nan 8.190 nan 0.000 0.426 985 P HA 0.042 nan 4.420 nan 0.000 0.256 985 P C 0.489 177.644 177.300 -0.242 0.000 1.173 985 P CA 0.704 63.568 63.100 -0.393 0.000 0.768 985 P CB 0.887 32.505 31.700 -0.135 0.000 0.758 986 G N 2.246 110.925 108.800 -0.202 0.000 2.783 986 G HA2 0.176 4.137 3.960 0.001 0.000 0.182 986 G HA3 0.176 4.137 3.960 0.001 0.000 0.182 986 G C 0.940 175.796 174.900 -0.074 0.000 1.516 986 G CA -0.575 44.447 45.100 -0.129 0.000 1.079 986 G HN 0.369 nan 8.290 nan 0.000 0.573 987 L N 0.351 121.543 121.223 -0.052 0.000 2.362 987 L HA 0.040 4.380 4.340 0.001 0.000 0.219 987 L C 2.291 179.147 176.870 -0.022 0.000 1.134 987 L CA 0.924 55.743 54.840 -0.035 0.000 0.807 987 L CB -0.437 41.607 42.059 -0.025 0.000 0.927 987 L HN 0.382 nan 8.230 nan 0.000 0.447 988 D N -0.373 120.019 120.400 -0.013 0.000 2.106 988 D HA -0.212 4.429 4.640 0.001 0.000 0.191 988 D C 2.214 178.509 176.300 -0.008 0.000 0.997 988 D CA 1.537 55.536 54.000 -0.001 0.000 0.834 988 D CB -0.426 40.382 40.800 0.013 0.000 0.956 988 D HN 0.098 nan 8.370 nan 0.000 0.448 989 V N 0.357 120.264 119.914 -0.011 0.000 2.667 989 V HA -0.145 3.976 4.120 0.001 0.000 0.252 989 V C 2.392 178.467 176.094 -0.030 0.000 1.065 989 V CA 0.768 63.060 62.300 -0.014 0.000 1.083 989 V CB -0.301 31.521 31.823 -0.002 0.000 0.692 989 V HN 0.116 nan 8.190 nan 0.000 0.468 990 V N 0.698 120.589 119.914 -0.038 0.000 2.407 990 V HA -0.227 3.894 4.120 0.001 0.000 0.248 990 V C 2.359 178.412 176.094 -0.068 0.000 1.055 990 V CA 1.993 64.260 62.300 -0.055 0.000 1.049 990 V CB -0.784 31.005 31.823 -0.056 0.000 0.662 990 V HN 0.561 nan 8.190 nan 0.000 0.455 991 N N 0.265 118.936 118.700 -0.049 0.000 2.080 991 N HA -0.157 4.584 4.740 0.001 0.000 0.189 991 N C 1.855 177.320 175.510 -0.074 0.000 1.036 991 N CA 1.476 54.497 53.050 -0.048 0.000 0.846 991 N CB -0.366 38.115 38.487 -0.011 0.000 1.015 991 N HN 0.561 nan 8.380 nan 0.000 0.423 992 E N 0.529 120.698 120.200 -0.052 0.000 2.136 992 E HA -0.239 4.112 4.350 0.001 0.000 0.202 992 E C 1.625 178.160 176.600 -0.107 0.000 1.019 992 E CA 1.542 57.908 56.400 -0.057 0.000 0.819 992 E CB 0.001 29.681 29.700 -0.033 0.000 0.739 992 E HN 0.153 nan 8.360 nan 0.000 0.458 993 K N -0.363 119.960 120.400 -0.128 0.000 2.167 993 K HA 0.042 4.363 4.320 0.001 0.000 0.203 993 K C 1.897 178.293 176.600 -0.340 0.000 1.052 993 K CA 0.646 56.819 56.287 -0.190 0.000 0.956 993 K CB 0.089 32.507 32.500 -0.136 0.000 0.735 993 K HN 0.060 nan 8.250 nan 0.000 0.451 994 M N 0.944 120.348 119.600 -0.326 0.000 2.229 994 M HA -0.116 4.364 4.480 0.001 0.000 0.264 994 M C 1.130 176.936 176.300 -0.824 0.000 1.063 994 M CA 1.352 56.335 55.300 -0.528 0.000 1.114 994 M CB -0.713 31.688 32.600 -0.332 0.000 1.387 994 M HN 0.155 nan 8.290 nan 0.000 0.420 995 N N 0.351 118.790 118.700 -0.436 0.000 2.135 995 N HA -0.127 4.614 4.740 0.001 0.000 0.186 995 N C 1.559 176.921 175.510 -0.248 0.000 1.027 995 N CA 1.063 53.964 53.050 -0.248 0.000 0.849 995 N CB -0.395 38.074 38.487 -0.030 0.000 1.002 995 N HN 0.452 nan 8.380 nan 0.000 0.425 996 E N 0.340 120.390 120.200 -0.250 0.000 2.147 996 E HA -0.169 4.182 4.350 0.001 0.000 0.199 996 E C 1.907 178.321 176.600 -0.309 0.000 1.005 996 E CA 1.152 57.427 56.400 -0.209 0.000 0.810 996 E CB -0.250 29.331 29.700 -0.199 0.000 0.736 996 E HN 0.424 nan 8.360 nan 0.000 0.460 997 G N 0.372 108.788 108.800 -0.640 0.000 2.459 997 G HA2 -0.266 3.695 3.960 0.001 0.000 0.217 997 G HA3 -0.266 3.695 3.960 0.001 0.000 0.217 997 G C 1.103 175.837 174.900 -0.277 0.000 1.183 997 G CA 1.010 45.518 45.100 -0.987 0.000 0.776 997 G HN 0.213 nan 8.290 nan 0.000 0.552 998 Y N 1.196 121.420 120.300 -0.127 0.000 2.181 998 Y HA -0.067 4.483 4.550 0.001 0.000 0.288 998 Y C 2.656 178.639 175.900 0.139 0.000 1.146 998 Y CA 0.961 59.058 58.100 -0.004 0.000 1.164 998 Y CB -0.734 37.729 38.460 0.005 0.000 0.982 998 Y HN 0.248 nan 8.280 nan 0.000 0.515 999 K N 0.497 121.028 120.400 0.218 0.000 2.009 999 K HA -0.217 4.103 4.320 0.001 0.000 0.210 999 K C 1.698 178.395 176.600 0.162 0.000 1.049 999 K CA 1.884 58.268 56.287 0.162 0.000 0.929 999 K CB -0.326 32.217 32.500 0.071 0.000 0.714 999 K HN 0.266 nan 8.250 nan 0.000 0.440 1000 N N -0.163 118.603 118.700 0.110 0.000 2.453 1000 N HA -0.142 4.599 4.740 0.001 0.000 0.183 1000 N C 1.568 177.198 175.510 0.200 0.000 1.041 1000 N CA 0.859 53.974 53.050 0.109 0.000 0.900 1000 N CB -0.093 38.418 38.487 0.039 0.000 0.961 1000 N HN 0.234 nan 8.380 nan 0.000 0.443 1001 F N 2.009 122.049 119.950 0.149 0.000 2.187 1001 F HA 0.009 4.537 4.527 0.001 0.000 0.295 1001 F C 2.153 178.072 175.800 0.197 0.000 1.091 1001 F CA 1.042 59.166 58.000 0.205 0.000 1.308 1001 F CB 0.150 39.294 39.000 0.240 0.000 1.030 1001 F HN -0.175 nan 8.300 nan 0.000 0.487 1002 K N 0.267 120.921 120.400 0.422 0.000 2.097 1002 K HA -0.091 4.230 4.320 0.001 0.000 0.205 1002 K C 1.891 178.571 176.600 0.132 0.000 1.050 1002 K CA 1.449 57.907 56.287 0.286 0.000 0.938 1002 K CB -0.292 32.371 32.500 0.271 0.000 0.718 1002 K HN 0.339 nan 8.250 nan 0.000 0.442 1003 L N 0.336 121.625 121.223 0.111 0.000 2.465 1003 L HA -0.030 4.311 4.340 0.001 0.000 0.224 1003 L C 0.194 177.075 176.870 0.018 0.000 1.145 1003 L CA 0.157 55.031 54.840 0.058 0.000 0.834 1003 L CB -0.625 41.467 42.059 0.055 0.000 0.944 1003 L HN 0.374 nan 8.230 nan 0.000 0.451 1004 N N 0.962 119.654 118.700 -0.014 0.000 2.862 1004 N HA -0.174 4.566 4.740 0.001 0.000 0.246 1004 N C -0.480 175.006 175.510 -0.040 0.000 1.101 1004 N CA 0.459 53.470 53.050 -0.065 0.000 0.679 1004 N CB -0.859 37.599 38.487 -0.050 0.000 0.986 1004 N HN 0.328 nan 8.380 nan 0.000 0.557 1005 K N 0.126 120.517 120.400 -0.014 0.000 2.877 1005 K HA 0.240 4.560 4.320 0.001 0.000 0.176 1005 K C -1.798 174.817 176.600 0.026 0.000 1.075 1005 K CA -1.359 54.930 56.287 0.003 0.000 0.939 1005 K CB 1.491 34.000 32.500 0.016 0.000 1.237 1005 K HN 0.128 nan 8.250 nan 0.000 0.607 1006 P HA -0.269 nan 4.420 nan 0.000 0.216 1006 P C 0.411 177.757 177.300 0.077 0.000 1.157 1006 P CA 1.455 64.588 63.100 0.056 0.000 0.880 1006 P CB 0.306 31.998 31.700 -0.013 0.000 0.791 1007 D N 0.215 120.639 120.400 0.040 0.000 2.127 1007 D HA -0.171 4.469 4.640 0.001 0.000 0.190 1007 D C 1.991 178.320 176.300 0.049 0.000 1.000 1007 D CA 1.373 55.398 54.000 0.042 0.000 0.839 1007 D CB -0.640 40.174 40.800 0.024 0.000 0.955 1007 D HN 0.221 nan 8.370 nan 0.000 0.446 1008 I N 1.076 121.667 120.570 0.034 0.000 2.756 1008 I HA -0.123 4.048 4.170 0.001 0.000 0.262 1008 I C 2.354 178.472 176.117 0.001 0.000 1.225 1008 I CA 0.507 61.816 61.300 0.016 0.000 1.472 1008 I CB -0.412 37.592 38.000 0.007 0.000 1.094 1008 I HN -0.077 nan 8.210 nan 0.000 0.454 1009 A N 0.426 123.277 122.820 0.051 0.000 1.911 1009 A HA 0.071 4.391 4.320 0.001 0.000 0.212 1009 A C 2.288 179.945 177.584 0.122 0.000 1.189 1009 A CA 0.724 52.793 52.037 0.052 0.000 0.639 1009 A CB -0.601 18.566 19.000 0.277 0.000 0.839 1009 A HN 0.305 nan 8.150 nan 0.000 0.449 1010 I N -0.219 120.497 120.570 0.244 0.000 2.264 1010 I HA -0.267 3.904 4.170 0.001 0.000 0.248 1010 I C 2.466 178.673 176.117 0.150 0.000 1.111 1010 I CA 1.769 63.240 61.300 0.285 0.000 1.382 1010 I CB -0.332 37.776 38.000 0.181 0.000 1.060 1010 I HN 0.511 nan 8.210 nan 0.000 0.418 1011 E N 0.376 120.619 120.200 0.071 0.000 2.118 1011 E HA -0.238 4.112 4.350 0.001 0.000 0.195 1011 E C 2.347 178.940 176.600 -0.012 0.000 0.992 1011 E CA 1.726 58.153 56.400 0.045 0.000 0.804 1011 E CB 0.055 29.774 29.700 0.032 0.000 0.741 1011 E HN 0.539 nan 8.360 nan 0.000 0.458 1012 C N -0.392 118.822 119.300 -0.144 0.000 2.489 1012 C HA -0.042 4.419 4.460 0.001 0.000 0.279 1012 C C 2.264 177.063 174.990 -0.319 0.000 1.266 1012 C CA 0.292 59.132 59.018 -0.298 0.000 1.707 1012 C CB -1.190 26.215 27.740 -0.557 0.000 2.059 1012 C HN 0.458 nan 8.230 nan 0.000 0.481 1013 F N 1.251 121.126 119.950 -0.125 0.000 2.126 1013 F HA -0.171 4.357 4.527 0.001 0.000 0.299 1013 F C 2.735 178.414 175.800 -0.201 0.000 1.096 1013 F CA 1.249 59.150 58.000 -0.166 0.000 1.255 1013 F CB -0.513 38.416 39.000 -0.119 0.000 0.997 1013 F HN 0.134 nan 8.300 nan 0.000 0.479 1014 R N 0.552 121.038 120.500 -0.024 0.000 2.083 1014 R HA -0.222 4.119 4.340 0.001 0.000 0.237 1014 R C 2.096 178.124 176.300 -0.454 0.000 1.137 1014 R CA 1.801 57.732 56.100 -0.281 0.000 0.951 1014 R CB -0.964 29.281 30.300 -0.092 0.000 0.851 1014 R HN 0.425 nan 8.270 nan 0.000 0.434 1015 E N 0.568 120.704 120.200 -0.107 0.000 2.110 1015 E HA -0.143 4.208 4.350 0.001 0.000 0.193 1015 E C 1.800 178.327 176.600 -0.122 0.000 0.988 1015 E CA 1.273 57.691 56.400 0.031 0.000 0.804 1015 E CB -0.016 29.766 29.700 0.137 0.000 0.745 1015 E HN 0.330 nan 8.360 nan 0.000 0.458 1016 A N 0.712 123.442 122.820 -0.151 0.000 1.968 1016 A HA -0.040 4.281 4.320 0.001 0.000 0.217 1016 A C 2.130 179.601 177.584 -0.189 0.000 1.169 1016 A CA 0.814 52.768 52.037 -0.139 0.000 0.638 1016 A CB -0.413 18.517 19.000 -0.116 0.000 0.812 1016 A HN 0.349 nan 8.150 nan 0.000 0.446 1017 I N -1.647 118.755 120.570 -0.280 0.000 2.315 1017 I HA -0.281 3.890 4.170 0.001 0.000 0.248 1017 I C 2.284 178.208 176.117 -0.321 0.000 1.117 1017 I CA 1.351 62.465 61.300 -0.309 0.000 1.404 1017 I CB -0.414 37.360 38.000 -0.377 0.000 1.071 1017 I HN 0.456 nan 8.210 nan 0.000 0.419 1018 Y N 0.647 120.768 120.300 -0.299 0.000 2.163 1018 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 1018 Y C 2.809 178.424 175.900 -0.475 0.000 1.136 1018 Y CA 0.735 58.530 58.100 -0.507 0.000 1.147 1018 Y CB -0.256 37.565 38.460 -1.065 0.000 0.987 1018 Y HN -0.017 nan 8.280 nan 0.000 0.509 1019 R N -0.153 120.189 120.500 -0.262 0.000 2.120 1019 R HA -0.142 4.199 4.340 0.001 0.000 0.234 1019 R C 2.008 178.248 176.300 -0.100 0.000 1.123 1019 R CA 1.095 57.124 56.100 -0.118 0.000 0.975 1019 R CB -0.199 30.078 30.300 -0.038 0.000 0.866 1019 R HN 0.337 nan 8.270 nan 0.000 0.446 1020 I N 0.470 120.968 120.570 -0.121 0.000 2.252 1020 I HA -0.210 3.961 4.170 0.001 0.000 0.245 1020 I C 1.910 177.956 176.117 -0.117 0.000 1.102 1020 I CA 1.524 62.749 61.300 -0.124 0.000 1.385 1020 I CB -1.082 36.831 38.000 -0.146 0.000 1.064 1020 I HN 0.173 nan 8.210 nan 0.000 0.414 1021 T N 1.755 116.251 114.554 -0.097 0.000 2.737 1021 T HA -0.118 4.233 4.350 0.001 0.000 0.269 1021 T C 1.474 176.142 174.700 -0.053 0.000 1.040 1021 T CA 1.066 63.132 62.100 -0.058 0.000 1.142 1021 T CB -0.201 68.668 68.868 0.001 0.000 0.861 1021 T HN 0.233 nan 8.240 nan 0.000 0.456 1022 L N 1.077 122.262 121.223 -0.064 0.000 3.108 1022 L HA 0.458 4.798 4.340 0.001 0.000 0.251 1022 L C -0.064 176.744 176.870 -0.103 0.000 1.315 1022 L CA -0.314 54.473 54.840 -0.089 0.000 1.048 1022 L CB 0.090 42.093 42.059 -0.093 0.000 1.432 1022 L HN 0.189 nan 8.230 nan 0.000 0.543 1023 L N 1.108 122.271 121.223 -0.100 0.000 2.416 1023 L HA 0.521 4.862 4.340 0.001 0.000 0.262 1023 L C -0.323 176.479 176.870 -0.113 0.000 1.093 1023 L CA -0.297 54.477 54.840 -0.110 0.000 0.801 1023 L CB 2.141 44.139 42.059 -0.102 0.000 1.191 1023 L HN 0.296 nan 8.230 nan 0.000 0.459 1024 M N 3.318 122.840 119.600 -0.129 0.000 2.151 1024 M HA 0.467 4.948 4.480 0.001 0.000 0.290 1024 M C -1.984 174.256 176.300 -0.100 0.000 0.965 1024 M CA -0.478 54.748 55.300 -0.123 0.000 0.930 1024 M CB 1.628 34.122 32.600 -0.177 0.000 1.560 1024 M HN 0.286 nan 8.290 nan 0.000 0.438 1025 V N 4.546 124.428 119.914 -0.054 0.000 2.823 1025 V HA 0.426 4.547 4.120 0.001 0.000 0.312 1025 V C 0.045 176.147 176.094 0.014 0.000 1.072 1025 V CA -0.447 61.839 62.300 -0.023 0.000 0.937 1025 V CB 2.182 33.996 31.823 -0.016 0.000 1.013 1025 V HN 0.930 nan 8.190 nan 0.000 0.430 1026 D N 0.144 120.569 120.400 0.042 0.000 2.525 1026 D HA 0.058 4.698 4.640 0.001 0.000 0.248 1026 D C 0.009 176.332 176.300 0.038 0.000 1.000 1026 D CA -0.095 53.943 54.000 0.064 0.000 0.923 1026 D CB 0.528 41.406 40.800 0.131 0.000 1.101 1026 D HN 0.478 nan 8.370 nan 0.000 0.493 1027 D N 0.661 121.081 120.400 0.033 0.000 2.398 1027 D HA 0.310 4.951 4.640 0.001 0.000 0.247 1027 D C 0.628 176.941 176.300 0.021 0.000 1.227 1027 D CA -0.086 53.927 54.000 0.023 0.000 0.980 1027 D CB 1.649 42.463 40.800 0.022 0.000 1.106 1027 D HN 0.136 nan 8.370 nan 0.000 0.493 1028 A N 0.274 123.105 122.820 0.018 0.000 2.197 1028 A HA -0.040 4.281 4.320 0.001 0.000 0.210 1028 A C 1.558 179.156 177.584 0.023 0.000 1.180 1028 A CA 0.120 52.168 52.037 0.020 0.000 0.846 1028 A CB 0.085 19.092 19.000 0.013 0.000 0.884 1028 A HN 0.355 nan 8.150 nan 0.000 0.487 1029 E N 1.566 121.778 120.200 0.020 0.000 2.072 1029 E HA -0.167 4.184 4.350 0.001 0.000 0.191 1029 E C 0.845 177.461 176.600 0.027 0.000 0.985 1029 E CA 1.335 57.747 56.400 0.021 0.000 0.801 1029 E CB -0.603 29.107 29.700 0.017 0.000 0.750 1029 E HN 0.558 nan 8.360 nan 0.000 0.452 1030 D N 0.988 121.402 120.400 0.024 0.000 2.144 1030 D HA -0.168 4.473 4.640 0.001 0.000 0.199 1030 D C 1.928 178.247 176.300 0.031 0.000 0.984 1030 D CA 1.238 55.251 54.000 0.021 0.000 0.834 1030 D CB -0.198 40.610 40.800 0.013 0.000 0.955 1030 D HN 0.441 nan 8.370 nan 0.000 0.465 1031 E N 1.212 121.439 120.200 0.046 0.000 2.106 1031 E HA -0.185 4.166 4.350 0.001 0.000 0.192 1031 E C 1.981 178.671 176.600 0.151 0.000 0.984 1031 E CA 0.949 57.400 56.400 0.085 0.000 0.806 1031 E CB 0.087 29.836 29.700 0.082 0.000 0.750 1031 E HN 0.140 nan 8.360 nan 0.000 0.458 1032 K N 0.756 121.212 120.400 0.093 0.000 2.002 1032 K HA -0.157 4.163 4.320 0.001 0.000 0.209 1032 K C 2.320 178.980 176.600 0.100 0.000 1.048 1032 K CA 1.341 57.678 56.287 0.083 0.000 0.930 1032 K CB -0.328 32.195 32.500 0.038 0.000 0.714 1032 K HN 0.301 nan 8.250 nan 0.000 0.438 1033 L N 0.843 122.105 121.223 0.065 0.000 2.012 1033 L HA -0.180 4.160 4.340 0.001 0.000 0.210 1033 L C 2.501 179.396 176.870 0.041 0.000 1.073 1033 L CA 1.720 56.589 54.840 0.048 0.000 0.748 1033 L CB -0.674 41.403 42.059 0.030 0.000 0.891 1033 L HN 0.409 nan 8.230 nan 0.000 0.431 1034 A N -0.515 122.318 122.820 0.022 0.000 1.903 1034 A HA -0.342 3.979 4.320 0.001 0.000 0.219 1034 A C 1.854 179.390 177.584 -0.080 0.000 1.191 1034 A CA 2.344 54.352 52.037 -0.048 0.000 0.638 1034 A CB -1.147 17.798 19.000 -0.092 0.000 0.823 1034 A HN 0.671 nan 8.150 nan 0.000 0.451 1035 H N -0.880 118.185 119.070 -0.007 0.000 2.389 1035 H HA -0.013 4.544 4.556 0.001 0.000 0.299 1035 H C 2.159 177.486 175.328 -0.001 0.000 1.081 1035 H CA 1.706 57.750 56.048 -0.006 0.000 1.345 1035 H CB 0.009 29.768 29.762 -0.004 0.000 1.393 1035 H HN 0.462 nan 8.280 nan 0.000 0.520 1036 K N 0.305 120.777 120.400 0.120 0.000 2.032 1036 K HA -0.146 4.175 4.320 0.001 0.000 0.209 1036 K C 2.038 178.669 176.600 0.052 0.000 1.048 1036 K CA 1.537 57.868 56.287 0.074 0.000 0.927 1036 K CB -0.145 32.390 32.500 0.058 0.000 0.712 1036 K HN 0.251 nan 8.250 nan 0.000 0.441 1037 I N 0.949 121.538 120.570 0.032 0.000 2.226 1037 I HA -0.290 3.880 4.170 0.001 0.000 0.245 1037 I C 2.328 178.447 176.117 0.002 0.000 1.100 1037 I CA 0.616 61.927 61.300 0.018 0.000 1.374 1037 I CB -0.245 37.751 38.000 -0.008 0.000 1.057 1037 I HN 0.174 nan 8.210 nan 0.000 0.413 1038 L N 0.922 122.131 121.223 -0.024 0.000 2.042 1038 L HA -0.212 4.129 4.340 0.001 0.000 0.210 1038 L C 2.473 179.338 176.870 -0.007 0.000 1.076 1038 L CA 1.905 56.720 54.840 -0.042 0.000 0.749 1038 L CB -0.890 41.116 42.059 -0.088 0.000 0.893 1038 L HN 0.187 nan 8.230 nan 0.000 0.432 1039 E N -0.512 119.702 120.200 0.023 0.000 2.012 1039 E HA -0.203 4.148 4.350 0.001 0.000 0.197 1039 E C 2.030 178.645 176.600 0.024 0.000 1.007 1039 E CA 2.101 58.518 56.400 0.027 0.000 0.816 1039 E CB -0.877 28.847 29.700 0.040 0.000 0.762 1039 E HN 0.518 nan 8.360 nan 0.000 0.451 1040 T N 1.957 116.540 114.554 0.049 0.000 2.624 1040 T HA -0.229 4.122 4.350 0.001 0.000 0.268 1040 T C 2.005 176.750 174.700 0.075 0.000 1.041 1040 T CA 2.105 64.263 62.100 0.097 0.000 1.159 1040 T CB -0.556 68.393 68.868 0.134 0.000 0.863 1040 T HN 0.350 nan 8.240 nan 0.000 0.434 1041 A N 2.418 125.245 122.820 0.012 0.000 1.915 1041 A HA -0.294 4.027 4.320 0.001 0.000 0.220 1041 A C 2.281 179.818 177.584 -0.078 0.000 1.198 1041 A CA 2.756 54.768 52.037 -0.041 0.000 0.647 1041 A CB -0.686 18.324 19.000 0.017 0.000 0.825 1041 A HN 0.721 nan 8.150 nan 0.000 0.456 1042 R N -0.924 119.554 120.500 -0.037 0.000 2.148 1042 R HA 0.011 4.351 4.340 0.001 0.000 0.223 1042 R C 1.550 177.822 176.300 -0.047 0.000 1.088 1042 R CA 1.412 57.490 56.100 -0.037 0.000 0.985 1042 R CB -0.336 29.948 30.300 -0.026 0.000 0.880 1042 R HN 0.402 nan 8.270 nan 0.000 0.451 1043 E N 0.206 120.379 120.200 -0.046 0.000 2.204 1043 E HA -0.153 4.198 4.350 0.001 0.000 0.194 1043 E C 1.342 177.840 176.600 -0.170 0.000 0.989 1043 E CA 1.136 57.481 56.400 -0.092 0.000 0.824 1043 E CB -0.143 29.498 29.700 -0.099 0.000 0.756 1043 E HN 0.495 nan 8.360 nan 0.000 0.477 1044 Y N 0.302 120.408 120.300 -0.323 0.000 2.314 1044 Y HA 0.035 4.586 4.550 0.001 0.000 0.294 1044 Y C 2.281 178.003 175.900 -0.297 0.000 1.119 1044 Y CA 0.453 58.283 58.100 -0.451 0.000 1.179 1044 Y CB -0.100 37.671 38.460 -1.147 0.000 1.025 1044 Y HN -0.050 nan 8.280 nan 0.000 0.541 1045 I N -0.472 120.035 120.570 -0.104 0.000 2.226 1045 I HA -0.310 3.860 4.170 0.001 0.000 0.245 1045 I C 2.458 178.592 176.117 0.029 0.000 1.100 1045 I CA 1.153 62.462 61.300 0.015 0.000 1.374 1045 I CB -0.356 37.666 38.000 0.035 0.000 1.057 1045 I HN 0.253 nan 8.210 nan 0.000 0.413 1046 L N 0.878 122.106 121.223 0.008 0.000 2.017 1046 L HA -0.143 4.198 4.340 0.001 0.000 0.208 1046 L C 2.462 179.326 176.870 -0.009 0.000 1.073 1046 L CA 2.319 57.177 54.840 0.031 0.000 0.745 1046 L CB -1.132 40.930 42.059 0.005 0.000 0.894 1046 L HN 0.292 nan 8.230 nan 0.000 0.432 1047 G N 0.059 108.855 108.800 -0.007 0.000 2.440 1047 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 1047 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 1047 G C 1.645 176.459 174.900 -0.142 0.000 1.154 1047 G CA 0.835 45.977 45.100 0.071 0.000 0.767 1047 G HN 0.393 nan 8.290 nan 0.000 0.552 1048 L N 0.603 121.794 121.223 -0.053 0.000 2.109 1048 L HA -0.030 4.311 4.340 0.001 0.000 0.207 1048 L C 3.166 179.915 176.870 -0.201 0.000 1.086 1048 L CA 0.953 55.715 54.840 -0.131 0.000 0.760 1048 L CB -0.267 41.848 42.059 0.092 0.000 0.910 1048 L HN 0.159 nan 8.230 nan 0.000 0.437 1049 S N 0.116 115.752 115.700 -0.107 0.000 2.400 1049 S HA -0.152 4.319 4.470 0.001 0.000 0.232 1049 S C 1.898 176.305 174.600 -0.321 0.000 1.025 1049 S CA 1.270 59.427 58.200 -0.071 0.000 0.993 1049 S CB -0.250 63.020 63.200 0.115 0.000 0.808 1049 S HN 0.306 nan 8.310 nan 0.000 0.478 1050 I N 0.970 121.201 120.570 -0.564 0.000 2.193 1050 I HA -0.123 4.048 4.170 0.001 0.000 0.240 1050 I C 2.670 178.421 176.117 -0.610 0.000 1.084 1050 I CA 1.232 62.019 61.300 -0.855 0.000 1.365 1050 I CB -0.362 37.256 38.000 -0.636 0.000 1.064 1050 I HN 0.221 nan 8.210 nan 0.000 0.410 1051 E N 1.664 121.424 120.200 -0.734 0.000 2.118 1051 E HA -0.213 4.137 4.350 0.001 0.000 0.195 1051 E C 2.144 178.517 176.600 -0.378 0.000 0.992 1051 E CA 1.504 57.489 56.400 -0.692 0.000 0.804 1051 E CB -0.298 28.830 29.700 -0.954 0.000 0.741 1051 E HN 0.392 nan 8.360 nan 0.000 0.458 1052 L N 0.136 121.179 121.223 -0.300 0.000 1.994 1052 L HA -0.174 4.167 4.340 0.001 0.000 0.208 1052 L C 2.676 179.467 176.870 -0.132 0.000 1.071 1052 L CA 1.935 56.675 54.840 -0.167 0.000 0.745 1052 L CB -0.493 41.506 42.059 -0.100 0.000 0.892 1052 L HN 0.276 nan 8.230 nan 0.000 0.431 1053 E N -0.216 119.899 120.200 -0.141 0.000 2.267 1053 E HA -0.251 4.100 4.350 0.001 0.000 0.197 1053 E C 2.343 178.893 176.600 -0.083 0.000 0.998 1053 E CA 0.826 57.190 56.400 -0.060 0.000 0.830 1053 E CB 0.080 29.795 29.700 0.024 0.000 0.751 1053 E HN 0.161 nan 8.360 nan 0.000 0.491 1054 R N 0.461 120.868 120.500 -0.156 0.000 2.075 1054 R HA 0.009 4.350 4.340 0.001 0.000 0.226 1054 R C 2.015 178.255 176.300 -0.099 0.000 1.114 1054 R CA 1.113 57.133 56.100 -0.134 0.000 0.972 1054 R CB -0.051 30.140 30.300 -0.182 0.000 0.869 1054 R HN 0.169 nan 8.270 nan 0.000 0.437 1055 R N 0.365 120.801 120.500 -0.107 0.000 2.189 1055 R HA -0.039 4.302 4.340 0.001 0.000 0.223 1055 R C 1.829 178.100 176.300 -0.049 0.000 1.092 1055 R CA 1.403 57.458 56.100 -0.075 0.000 0.989 1055 R CB -0.134 30.118 30.300 -0.080 0.000 0.876 1055 R HN 0.211 nan 8.270 nan 0.000 0.457 1056 S N 0.188 115.862 115.700 -0.042 0.000 2.701 1056 S HA 0.124 4.595 4.470 0.001 0.000 0.220 1056 S C 0.568 175.160 174.600 -0.014 0.000 0.954 1056 S CA -0.112 58.075 58.200 -0.021 0.000 0.936 1056 S CB -0.144 63.051 63.200 -0.008 0.000 0.777 1056 S HN 0.096 nan 8.310 nan 0.000 0.518 1057 L N 1.944 123.154 121.223 -0.021 0.000 2.307 1057 L HA 0.480 4.821 4.340 0.001 0.000 0.282 1057 L C 0.201 177.064 176.870 -0.012 0.000 1.051 1057 L CA -0.843 53.988 54.840 -0.015 0.000 0.804 1057 L CB 1.072 43.117 42.059 -0.024 0.000 1.197 1057 L HN 0.032 nan 8.230 nan 0.000 0.431 1058 K N 3.211 123.608 120.400 -0.005 0.000 2.174 1058 K HA 0.193 4.514 4.320 0.001 0.000 0.275 1058 K C -0.012 176.587 176.600 -0.001 0.000 1.015 1058 K CA -0.520 55.766 56.287 -0.002 0.000 0.933 1058 K CB 1.051 33.551 32.500 0.001 0.000 1.025 1058 K HN 0.571 nan 8.250 nan 0.000 0.463 1059 E N 0.116 120.317 120.200 0.002 0.000 2.485 1059 E HA -0.005 4.345 4.350 0.001 0.000 0.266 1059 E C 0.659 177.263 176.600 0.008 0.000 1.090 1059 E CA 0.626 57.031 56.400 0.008 0.000 0.987 1059 E CB 0.096 29.803 29.700 0.011 0.000 0.974 1059 E HN 0.785 nan 8.360 nan 0.000 0.455 1060 G N 1.987 110.794 108.800 0.012 0.000 2.232 1060 G HA2 -0.262 3.699 3.960 0.001 0.000 0.226 1060 G HA3 -0.262 3.699 3.960 0.001 0.000 0.226 1060 G C 0.667 175.570 174.900 0.006 0.000 0.996 1060 G CA 0.175 45.281 45.100 0.010 0.000 0.626 1060 G HN 0.547 nan 8.290 nan 0.000 0.509 1061 N N 1.353 120.053 118.700 -0.001 0.000 2.251 1061 N HA 0.090 4.831 4.740 0.001 0.000 0.217 1061 N C 2.169 177.660 175.510 -0.032 0.000 1.124 1061 N CA 1.145 54.189 53.050 -0.010 0.000 0.843 1061 N CB -0.000 38.482 38.487 -0.008 0.000 1.024 1061 N HN 0.611 nan 8.380 nan 0.000 0.501 1062 T N -2.645 111.889 114.554 -0.033 0.000 2.896 1062 T HA -0.135 4.216 4.350 0.001 0.000 0.270 1062 T C 1.929 176.549 174.700 -0.133 0.000 1.104 1062 T CA 1.136 63.182 62.100 -0.090 0.000 1.115 1062 T CB -0.455 68.400 68.868 -0.021 0.000 0.843 1062 T HN -0.080 nan 8.240 nan 0.000 0.523 1063 V N 1.450 121.322 119.914 -0.069 0.000 2.323 1063 V HA -0.025 4.095 4.120 0.001 0.000 0.244 1063 V C 2.827 178.882 176.094 -0.066 0.000 1.041 1063 V CA 1.781 64.047 62.300 -0.058 0.000 1.025 1063 V CB -0.791 31.026 31.823 -0.011 0.000 0.656 1063 V HN 0.408 nan 8.190 nan 0.000 0.451 1064 R N 1.482 121.953 120.500 -0.047 0.000 2.090 1064 R HA -0.107 4.234 4.340 0.001 0.000 0.228 1064 R C 2.154 178.398 176.300 -0.093 0.000 1.110 1064 R CA 2.083 58.159 56.100 -0.039 0.000 0.973 1064 R CB -0.787 29.513 30.300 -0.000 0.000 0.869 1064 R HN 0.609 nan 8.270 nan 0.000 0.440 1065 M N -0.597 118.933 119.600 -0.115 0.000 2.213 1065 M HA -0.002 4.479 4.480 0.001 0.000 0.263 1065 M C 1.329 177.503 176.300 -0.211 0.000 1.062 1065 M CA 1.773 56.983 55.300 -0.150 0.000 1.105 1065 M CB -0.348 32.166 32.600 -0.144 0.000 1.385 1065 M HN 0.166 nan 8.290 nan 0.000 0.417 1066 L N -0.392 120.674 121.223 -0.261 0.000 2.240 1066 L HA -0.020 4.321 4.340 0.001 0.000 0.211 1066 L C 2.523 179.280 176.870 -0.188 0.000 1.106 1066 L CA 1.215 55.864 54.840 -0.320 0.000 0.793 1066 L CB -0.700 41.073 42.059 -0.478 0.000 0.927 1066 L HN 0.506 nan 8.230 nan 0.000 0.446 1067 E N 0.555 120.617 120.200 -0.229 0.000 2.047 1067 E HA -0.201 4.150 4.350 0.001 0.000 0.191 1067 E C 2.354 178.480 176.600 -0.790 0.000 0.987 1067 E CA 1.007 57.151 56.400 -0.427 0.000 0.799 1067 E CB 0.109 29.670 29.700 -0.230 0.000 0.752 1067 E HN 0.405 nan 8.360 nan 0.000 0.449 1068 L N 0.136 121.114 121.223 -0.408 0.000 2.005 1068 L HA -0.105 4.236 4.340 0.001 0.000 0.207 1068 L C 2.591 179.322 176.870 -0.232 0.000 1.072 1068 L CA 0.957 55.627 54.840 -0.284 0.000 0.744 1068 L CB -0.487 41.473 42.059 -0.165 0.000 0.895 1068 L HN 0.166 nan 8.230 nan 0.000 0.433 1069 A N -0.132 122.572 122.820 -0.193 0.000 2.139 1069 A HA -0.139 4.182 4.320 0.001 0.000 0.221 1069 A C 2.346 179.787 177.584 -0.238 0.000 1.159 1069 A CA 1.750 53.712 52.037 -0.125 0.000 0.662 1069 A CB -0.519 18.419 19.000 -0.104 0.000 0.796 1069 A HN 0.466 nan 8.150 nan 0.000 0.463 1070 A N -1.680 120.927 122.820 -0.355 0.000 1.924 1070 A HA 0.153 4.474 4.320 0.001 0.000 0.211 1070 A C 1.962 179.336 177.584 -0.349 0.000 1.198 1070 A CA 0.760 52.436 52.037 -0.602 0.000 0.657 1070 A CB -0.557 17.956 19.000 -0.811 0.000 0.852 1070 A HN 0.603 nan 8.150 nan 0.000 0.454 1071 Y N -1.896 118.297 120.300 -0.178 0.000 2.274 1071 Y HA -0.211 4.339 4.550 0.001 0.000 0.290 1071 Y C 2.220 178.120 175.900 0.001 0.000 1.145 1071 Y CA 0.715 58.779 58.100 -0.060 0.000 1.203 1071 Y CB -0.247 38.178 38.460 -0.058 0.000 0.984 1071 Y HN 0.431 nan 8.280 nan 0.000 0.533 1072 F N 1.255 121.172 119.950 -0.055 0.000 2.202 1072 F HA -0.224 4.303 4.527 0.001 0.000 0.301 1072 F C 2.147 177.889 175.800 -0.097 0.000 1.082 1072 F CA 1.632 59.567 58.000 -0.109 0.000 1.313 1072 F CB -1.050 37.856 39.000 -0.157 0.000 1.024 1072 F HN -0.165 nan 8.300 nan 0.000 0.495 1073 T N 0.089 114.570 114.554 -0.121 0.000 3.007 1073 T HA -0.125 4.225 4.350 0.001 0.000 0.270 1073 T C 1.937 176.635 174.700 -0.003 0.000 1.107 1073 T CA 0.841 62.822 62.100 -0.198 0.000 1.118 1073 T CB -0.170 68.578 68.868 -0.199 0.000 0.889 1073 T HN 0.042 nan 8.240 nan 0.000 0.506 1074 K N 1.034 121.491 120.400 0.095 0.000 2.404 1074 K HA 0.315 4.636 4.320 0.001 0.000 0.194 1074 K C 0.543 177.156 176.600 0.020 0.000 1.023 1074 K CA -0.146 56.215 56.287 0.124 0.000 1.094 1074 K CB 0.168 32.758 32.500 0.150 0.000 0.841 1074 K HN 0.258 nan 8.250 nan 0.000 0.523 1075 A N 1.858 124.668 122.820 -0.018 0.000 2.395 1075 A HA 0.109 4.430 4.320 0.001 0.000 0.286 1075 A C -0.118 177.384 177.584 -0.137 0.000 1.193 1075 A CA -0.081 51.917 52.037 -0.066 0.000 0.852 1075 A CB -0.104 18.880 19.000 -0.027 0.000 1.118 1075 A HN 0.096 nan 8.150 nan 0.000 0.524 1076 K N 3.359 123.691 120.400 -0.113 0.000 2.307 1076 K HA 0.088 4.408 4.320 0.001 0.000 0.219 1076 K C -0.141 176.348 176.600 -0.184 0.000 1.220 1076 K CA 0.250 56.468 56.287 -0.114 0.000 1.208 1076 K CB -0.757 31.708 32.500 -0.060 0.000 1.270 1076 K HN 0.644 nan 8.250 nan 0.000 0.225 1077 L N 0.003 121.044 121.223 -0.304 0.000 2.567 1077 L HA 0.204 4.545 4.340 0.001 0.000 0.238 1077 L C 1.034 177.803 176.870 -0.170 0.000 1.168 1077 L CA -0.848 53.713 54.840 -0.465 0.000 0.817 1077 L CB 0.476 42.103 42.059 -0.720 0.000 1.409 1077 L HN 0.279 nan 8.230 nan 0.000 0.502 1078 S N -0.161 115.519 115.700 -0.033 0.000 2.584 1078 S HA 0.224 4.695 4.470 0.001 0.000 0.273 1078 S C -1.590 172.957 174.600 -0.088 0.000 1.311 1078 S CA -1.111 57.077 58.200 -0.020 0.000 1.034 1078 S CB 1.139 64.348 63.200 0.015 0.000 0.939 1078 S HN 0.470 nan 8.310 nan 0.000 0.513 1079 P HA -0.250 nan 4.420 nan 0.000 0.214 1079 P C 1.825 179.006 177.300 -0.199 0.000 1.169 1079 P CA 1.420 64.431 63.100 -0.150 0.000 0.908 1079 P CB -0.188 31.433 31.700 -0.132 0.000 0.791 1080 I N -0.609 119.819 120.570 -0.238 0.000 2.229 1080 I HA -0.331 3.839 4.170 0.001 0.000 0.250 1080 I C 2.102 178.026 176.117 -0.321 0.000 1.096 1080 I CA 2.088 63.197 61.300 -0.318 0.000 1.358 1080 I CB -0.534 37.216 38.000 -0.417 0.000 1.047 1080 I HN -0.006 nan 8.210 nan 0.000 0.422 1081 H N -0.282 118.718 119.070 -0.116 0.000 2.465 1081 H HA 0.046 4.603 4.556 0.001 0.000 0.289 1081 H C 2.239 177.538 175.328 -0.048 0.000 1.022 1081 H CA 0.746 56.772 56.048 -0.037 0.000 1.340 1081 H CB -0.023 29.575 29.762 -0.273 0.000 1.437 1081 H HN 0.262 nan 8.280 nan 0.000 0.539 1082 R N 0.669 121.119 120.500 -0.084 0.000 2.241 1082 R HA -0.129 4.212 4.340 0.001 0.000 0.224 1082 R C 1.363 177.538 176.300 -0.209 0.000 1.101 1082 R CA 1.332 57.316 56.100 -0.193 0.000 0.995 1082 R CB -0.107 30.073 30.300 -0.202 0.000 0.870 1082 R HN 0.243 nan 8.270 nan 0.000 0.463 1083 T N 0.970 115.401 114.554 -0.204 0.000 2.635 1083 T HA -0.145 4.206 4.350 0.001 0.000 0.267 1083 T C 1.206 175.866 174.700 -0.066 0.000 1.040 1083 T CA 2.017 63.937 62.100 -0.301 0.000 1.156 1083 T CB -0.314 68.318 68.868 -0.393 0.000 0.863 1083 T HN 0.463 nan 8.240 nan 0.000 0.430 1084 N N 1.261 119.972 118.700 0.017 0.000 2.289 1084 N HA 0.038 4.778 4.740 0.001 0.000 0.184 1084 N C 1.812 177.291 175.510 -0.051 0.000 1.016 1084 N CA 1.004 54.092 53.050 0.063 0.000 0.872 1084 N CB -0.329 38.233 38.487 0.125 0.000 0.973 1084 N HN 0.440 nan 8.380 nan 0.000 0.433 1085 A N 0.525 123.157 122.820 -0.312 0.000 1.874 1085 A HA 0.050 4.371 4.320 0.001 0.000 0.214 1085 A C 2.113 179.437 177.584 -0.432 0.000 1.189 1085 A CA 0.669 52.222 52.037 -0.806 0.000 0.615 1085 A CB -0.602 17.555 19.000 -1.406 0.000 0.830 1085 A HN 0.172 nan 8.150 nan 0.000 0.443 1086 L N -0.790 120.267 121.223 -0.277 0.000 2.017 1086 L HA -0.258 4.082 4.340 0.001 0.000 0.208 1086 L C 2.908 179.739 176.870 -0.065 0.000 1.073 1086 L CA 1.914 56.653 54.840 -0.168 0.000 0.745 1086 L CB -0.598 41.494 42.059 0.055 0.000 0.894 1086 L HN 0.557 nan 8.230 nan 0.000 0.432 1087 Q N -0.128 119.728 119.800 0.094 0.000 2.096 1087 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 1087 Q C 2.265 178.252 176.000 -0.021 0.000 0.982 1087 Q CA 1.862 57.694 55.803 0.050 0.000 0.850 1087 Q CB 0.048 28.869 28.738 0.139 0.000 0.901 1087 Q HN 0.346 nan 8.270 nan 0.000 0.422 1088 V N 0.572 120.470 119.914 -0.026 0.000 2.358 1088 V HA -0.269 3.852 4.120 0.001 0.000 0.246 1088 V C 2.245 178.299 176.094 -0.067 0.000 1.047 1088 V CA 1.798 64.091 62.300 -0.011 0.000 1.035 1088 V CB -0.959 30.908 31.823 0.073 0.000 0.658 1088 V HN 0.511 nan 8.190 nan 0.000 0.452 1089 A N -0.044 122.643 122.820 -0.222 0.000 1.832 1089 A HA -0.220 4.101 4.320 0.001 0.000 0.214 1089 A C 2.315 179.814 177.584 -0.140 0.000 1.200 1089 A CA 2.068 53.863 52.037 -0.403 0.000 0.610 1089 A CB -0.674 17.577 19.000 -1.248 0.000 0.842 1089 A HN 0.447 nan 8.150 nan 0.000 0.444 1090 M N 1.188 120.708 119.600 -0.133 0.000 2.108 1090 M HA -0.220 4.261 4.480 0.001 0.000 0.257 1090 M C 2.100 178.502 176.300 0.170 0.000 1.071 1090 M CA 2.849 58.244 55.300 0.158 0.000 1.093 1090 M CB -0.549 32.090 32.600 0.065 0.000 1.345 1090 M HN 0.558 nan 8.290 nan 0.000 0.403 1091 S N -0.652 115.097 115.700 0.082 0.000 2.436 1091 S HA -0.058 4.413 4.470 0.001 0.000 0.228 1091 S C 1.701 176.415 174.600 0.190 0.000 1.014 1091 S CA 0.452 58.721 58.200 0.115 0.000 0.950 1091 S CB -0.278 62.945 63.200 0.038 0.000 0.784 1091 S HN 0.577 nan 8.310 nan 0.000 0.504 1092 Q N 0.749 120.634 119.800 0.142 0.000 2.269 1092 Q HA 0.070 4.411 4.340 0.001 0.000 0.201 1092 Q C 1.451 177.469 176.000 0.031 0.000 0.946 1092 Q CA 1.201 57.049 55.803 0.074 0.000 0.877 1092 Q CB -0.460 28.245 28.738 -0.055 0.000 0.963 1092 Q HN 0.749 nan 8.270 nan 0.000 0.472 1093 H N -1.104 118.025 119.070 0.097 0.000 2.529 1093 H HA 0.008 4.565 4.556 0.001 0.000 0.277 1093 H C 1.260 176.610 175.328 0.037 0.000 0.999 1093 H CA 0.483 56.582 56.048 0.084 0.000 1.256 1093 H CB 0.030 29.912 29.762 0.200 0.000 1.402 1093 H HN 0.115 nan 8.280 nan 0.000 0.566 1094 F N 1.656 121.645 119.950 0.065 0.000 2.037 1094 F HA -0.074 4.454 4.527 0.002 0.000 0.291 1094 F C 2.032 177.771 175.800 -0.102 0.000 1.137 1094 F CA 1.346 59.330 58.000 -0.028 0.000 1.178 1094 F CB -0.214 38.850 39.000 0.106 0.000 0.995 1094 F HN -0.169 nan 8.300 nan 0.000 0.472 1095 K N -0.910 119.566 120.400 0.127 0.000 2.227 1095 K HA -0.268 4.052 4.320 0.001 0.000 0.208 1095 K C 0.195 176.682 176.600 -0.188 0.000 1.045 1095 K CA 1.983 58.277 56.287 0.012 0.000 0.931 1095 K CB -0.556 32.036 32.500 0.153 0.000 0.721 1095 K HN 0.424 nan 8.250 nan 0.000 0.469 1096 H N -0.092 118.830 119.070 -0.247 0.000 2.476 1096 H HA 0.186 4.743 4.556 0.001 0.000 0.256 1096 H C -0.585 174.527 175.328 -0.360 0.000 1.321 1096 H CA -0.468 55.432 56.048 -0.247 0.000 1.056 1096 H CB 0.440 30.079 29.762 -0.205 0.000 1.643 1096 H HN 0.009 nan 8.280 nan 0.000 0.541 1097 K N 1.322 121.424 120.400 -0.495 0.000 3.196 1097 K HA -0.283 4.038 4.320 0.001 0.000 0.261 1097 K C -0.293 175.877 176.600 -0.717 0.000 0.872 1097 K CA 0.291 56.083 56.287 -0.825 0.000 0.645 1097 K CB -0.780 31.600 32.500 -0.201 0.000 1.433 1097 K HN 0.385 nan 8.250 nan 0.000 0.471 1098 N N 0.941 119.257 118.700 -0.640 0.000 2.761 1098 N HA 0.114 4.854 4.740 0.001 0.000 0.317 1098 N C -0.153 175.298 175.510 -0.099 0.000 1.546 1098 N CA -0.383 52.545 53.050 -0.203 0.000 1.015 1098 N CB -0.044 38.448 38.487 0.009 0.000 1.343 1098 N HN 0.198 nan 8.380 nan 0.000 0.504 1099 F N -0.288 119.744 119.950 0.137 0.000 2.667 1099 F HA -0.086 4.441 4.527 0.001 0.000 0.295 1099 F C 1.834 177.724 175.800 0.150 0.000 1.185 1099 F CA 0.097 58.200 58.000 0.171 0.000 1.479 1099 F CB -0.052 39.026 39.000 0.129 0.000 1.116 1099 F HN 0.234 nan 8.300 nan 0.000 0.606 1100 L N -0.444 120.926 121.223 0.245 0.000 2.179 1100 L HA -0.097 4.244 4.340 0.001 0.000 0.208 1100 L C 2.097 179.050 176.870 0.138 0.000 1.096 1100 L CA 1.649 56.597 54.840 0.180 0.000 0.779 1100 L CB -0.326 41.818 42.059 0.141 0.000 0.922 1100 L HN -0.017 nan 8.230 nan 0.000 0.443 1101 Q N -1.046 118.828 119.800 0.122 0.000 2.159 1101 Q HA 0.217 4.557 4.340 0.001 0.000 0.194 1101 Q C 2.270 178.279 176.000 0.016 0.000 0.968 1101 Q CA 1.443 57.197 55.803 -0.081 0.000 0.837 1101 Q CB -0.691 27.904 28.738 -0.238 0.000 0.920 1101 Q HN 0.437 nan 8.270 nan 0.000 0.485 1102 A N 0.298 123.274 122.820 0.261 0.000 1.944 1102 A HA -0.352 3.969 4.320 0.001 0.000 0.222 1102 A C 2.263 180.015 177.584 0.280 0.000 1.237 1102 A CA 2.550 54.812 52.037 0.373 0.000 0.668 1102 A CB -1.286 18.012 19.000 0.497 0.000 0.830 1102 A HN 0.376 nan 8.150 nan 0.000 0.471 1103 S N -2.319 113.537 115.700 0.259 0.000 2.345 1103 S HA -0.158 4.312 4.470 0.001 0.000 0.220 1103 S C 1.869 176.562 174.600 0.155 0.000 1.031 1103 S CA 1.490 59.810 58.200 0.200 0.000 0.996 1103 S CB -0.596 62.724 63.200 0.201 0.000 0.882 1103 S HN 0.713 nan 8.310 nan 0.000 0.445 1104 Y N 1.927 122.206 120.300 -0.035 0.000 1.993 1104 Y HA -0.236 4.314 4.550 0.001 0.000 0.267 1104 Y C 1.766 177.635 175.900 -0.052 0.000 1.155 1104 Y CA 1.978 60.005 58.100 -0.121 0.000 1.105 1104 Y CB -1.393 36.869 38.460 -0.328 0.000 0.960 1104 Y HN 0.331 nan 8.280 nan 0.000 0.486 1105 F N 0.398 120.170 119.950 -0.296 0.000 2.043 1105 F HA -0.249 4.279 4.527 0.001 0.000 0.297 1105 F C 2.838 178.536 175.800 -0.169 0.000 1.118 1105 F CA 1.658 59.425 58.000 -0.389 0.000 1.202 1105 F CB -1.692 37.173 39.000 -0.226 0.000 0.965 1105 F HN 0.198 nan 8.300 nan 0.000 0.482 1106 A N 0.374 123.261 122.820 0.112 0.000 1.903 1106 A HA -0.176 4.144 4.320 0.001 0.000 0.219 1106 A C 2.615 180.229 177.584 0.050 0.000 1.191 1106 A CA 2.273 54.315 52.037 0.008 0.000 0.638 1106 A CB -1.654 17.326 19.000 -0.033 0.000 0.823 1106 A HN 0.450 nan 8.150 nan 0.000 0.451 1107 G N -0.958 107.877 108.800 0.059 0.000 2.404 1107 G HA2 -0.208 3.753 3.960 0.001 0.000 0.215 1107 G HA3 -0.208 3.753 3.960 0.001 0.000 0.215 1107 G C 1.401 176.353 174.900 0.087 0.000 1.174 1107 G CA 1.212 46.359 45.100 0.080 0.000 0.780 1107 G HN 0.518 nan 8.290 nan 0.000 0.537 1108 E N -0.187 120.026 120.200 0.023 0.000 2.267 1108 E HA -0.102 4.249 4.350 0.001 0.000 0.197 1108 E C 1.798 178.434 176.600 0.061 0.000 0.998 1108 E CA 0.625 57.017 56.400 -0.012 0.000 0.830 1108 E CB -0.345 29.218 29.700 -0.228 0.000 0.751 1108 E HN 0.560 nan 8.360 nan 0.000 0.491 1109 F N -0.608 119.304 119.950 -0.064 0.000 2.188 1109 F HA 0.060 4.587 4.527 0.001 0.000 0.289 1109 F C 1.740 177.517 175.800 -0.039 0.000 1.082 1109 F CA 0.400 58.366 58.000 -0.056 0.000 1.282 1109 F CB -0.061 38.907 39.000 -0.054 0.000 1.060 1109 F HN -0.070 nan 8.300 nan 0.000 0.493 1110 L N 1.351 122.884 121.223 0.516 0.000 2.189 1110 L HA -0.247 4.094 4.340 0.001 0.000 0.214 1110 L C 1.730 178.691 176.870 0.152 0.000 1.097 1110 L CA 1.681 56.722 54.840 0.335 0.000 0.764 1110 L CB -0.738 41.417 42.059 0.160 0.000 0.900 1110 L HN 0.262 nan 8.230 nan 0.000 0.436 1111 K N -0.152 120.305 120.400 0.095 0.000 2.665 1111 K HA 0.111 4.431 4.320 0.001 0.000 0.214 1111 K C 0.787 177.375 176.600 -0.020 0.000 1.032 1111 K CA 0.494 56.802 56.287 0.034 0.000 1.198 1111 K CB 0.102 32.622 32.500 0.033 0.000 0.941 1111 K HN 0.347 nan 8.250 nan 0.000 0.491 1112 I N -0.115 120.419 120.570 -0.060 0.000 4.827 1112 I HA 0.180 4.351 4.170 0.001 0.000 0.362 1112 I C -0.650 175.373 176.117 -0.157 0.000 1.237 1112 I CA -0.345 60.871 61.300 -0.139 0.000 1.366 1112 I CB 0.953 38.810 38.000 -0.238 0.000 1.742 1112 I HN 0.113 nan 8.210 nan 0.000 0.588 1113 I N 0.831 121.350 120.570 -0.085 0.000 2.540 1113 I HA 0.198 4.369 4.170 0.001 0.000 0.280 1113 I C 1.069 177.231 176.117 0.076 0.000 1.083 1113 I CA 0.170 61.460 61.300 -0.017 0.000 1.080 1113 I CB 1.481 39.483 38.000 0.004 0.000 1.205 1113 I HN -0.084 nan 8.210 nan 0.000 0.459 1114 S N 4.789 120.511 115.700 0.035 0.000 2.502 1114 S HA -0.065 4.406 4.470 0.001 0.000 0.219 1114 S C 0.938 175.569 174.600 0.052 0.000 1.064 1114 S CA 1.673 59.896 58.200 0.038 0.000 1.173 1114 S CB 0.297 63.507 63.200 0.017 0.000 1.118 1114 S HN 0.688 nan 8.310 nan 0.000 0.406 1115 S N -1.161 114.563 115.700 0.040 0.000 2.599 1115 S HA 0.735 5.206 4.470 0.001 0.000 0.294 1115 S C -0.415 174.210 174.600 0.041 0.000 1.094 1115 S CA 0.133 58.357 58.200 0.039 0.000 0.931 1115 S CB 1.289 64.502 63.200 0.023 0.000 1.093 1115 S HN 1.240 nan 8.310 nan 0.000 0.488 1116 G N 1.911 110.734 108.800 0.039 0.000 2.336 1116 G HA2 0.292 4.252 3.960 0.001 0.000 0.300 1116 G HA3 0.292 4.252 3.960 0.001 0.000 0.300 1116 G C -2.766 172.154 174.900 0.033 0.000 1.375 1116 G CA -0.252 44.870 45.100 0.038 0.000 0.885 1116 G HN 0.460 nan 8.290 nan 0.000 0.599 1117 P HA -0.198 nan 4.420 nan 0.000 0.213 1117 P C 1.639 178.945 177.300 0.011 0.000 1.170 1117 P CA 1.596 64.706 63.100 0.016 0.000 0.898 1117 P CB 0.061 31.772 31.700 0.018 0.000 0.787 1118 R N 0.726 121.247 120.500 0.034 0.000 2.075 1118 R HA -0.049 4.291 4.340 0.001 0.000 0.232 1118 R C 2.244 178.533 176.300 -0.019 0.000 1.126 1118 R CA 1.703 57.817 56.100 0.022 0.000 0.963 1118 R CB -1.122 29.236 30.300 0.097 0.000 0.858 1118 R HN 0.057 nan 8.270 nan 0.000 0.435 1119 A N 1.173 124.047 122.820 0.089 0.000 2.019 1119 A HA -0.160 4.161 4.320 0.001 0.000 0.219 1119 A C 1.938 179.504 177.584 -0.030 0.000 1.164 1119 A CA 1.525 53.627 52.037 0.107 0.000 0.644 1119 A CB -0.363 18.764 19.000 0.212 0.000 0.805 1119 A HN 0.573 nan 8.150 nan 0.000 0.449 1120 E N -0.967 119.217 120.200 -0.027 0.000 2.150 1120 E HA -0.202 4.149 4.350 0.001 0.000 0.193 1120 E C 2.225 178.772 176.600 -0.088 0.000 0.985 1120 E CA 1.036 57.411 56.400 -0.042 0.000 0.814 1120 E CB -0.083 29.603 29.700 -0.023 0.000 0.752 1120 E HN 0.799 nan 8.360 nan 0.000 0.466 1121 Q N 0.265 119.992 119.800 -0.121 0.000 2.167 1121 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 1121 Q C 2.078 177.939 176.000 -0.232 0.000 0.970 1121 Q CA 1.100 56.807 55.803 -0.159 0.000 0.855 1121 Q CB -0.051 28.591 28.738 -0.160 0.000 0.911 1121 Q HN 0.227 nan 8.270 nan 0.000 0.438 1122 A N 1.323 123.954 122.820 -0.315 0.000 1.917 1122 A HA -0.250 4.070 4.320 0.001 0.000 0.219 1122 A C 2.057 179.510 177.584 -0.218 0.000 1.182 1122 A CA 1.635 53.438 52.037 -0.391 0.000 0.633 1122 A CB -0.471 18.151 19.000 -0.630 0.000 0.819 1122 A HN 0.399 nan 8.150 nan 0.000 0.448 1123 R N -0.680 119.733 120.500 -0.145 0.000 2.075 1123 R HA -0.118 4.223 4.340 0.001 0.000 0.230 1123 R C 2.387 178.637 176.300 -0.083 0.000 1.140 1123 R CA 1.668 57.720 56.100 -0.080 0.000 0.928 1123 R CB -0.425 29.846 30.300 -0.048 0.000 0.834 1123 R HN 0.516 nan 8.270 nan 0.000 0.429 1124 K N 0.749 121.094 120.400 -0.092 0.000 2.228 1124 K HA -0.165 4.156 4.320 0.001 0.000 0.205 1124 K C 1.920 178.447 176.600 -0.122 0.000 1.045 1124 K CA 1.358 57.594 56.287 -0.085 0.000 0.931 1124 K CB -0.038 32.412 32.500 -0.082 0.000 0.727 1124 K HN 0.199 nan 8.250 nan 0.000 0.458 1125 I N 0.099 120.543 120.570 -0.211 0.000 2.400 1125 I HA -0.188 3.982 4.170 0.001 0.000 0.248 1125 I C 2.448 178.496 176.117 -0.116 0.000 1.109 1125 I CA 0.686 61.776 61.300 -0.349 0.000 1.425 1125 I CB -0.173 37.510 38.000 -0.528 0.000 1.094 1125 I HN 0.126 nan 8.210 nan 0.000 0.425 1126 K N 1.399 121.759 120.400 -0.065 0.000 2.148 1126 K HA -0.142 4.179 4.320 0.001 0.000 0.204 1126 K C 1.514 178.140 176.600 0.043 0.000 1.050 1126 K CA 1.362 57.661 56.287 0.021 0.000 0.942 1126 K CB -0.062 32.443 32.500 0.009 0.000 0.724 1126 K HN 0.437 nan 8.250 nan 0.000 0.446 1127 N N 0.537 119.245 118.700 0.014 0.000 2.048 1127 N HA -0.125 4.616 4.740 0.001 0.000 0.193 1127 N C 1.635 177.158 175.510 0.022 0.000 1.061 1127 N CA 1.274 54.333 53.050 0.015 0.000 0.849 1127 N CB -0.063 38.425 38.487 0.001 0.000 1.044 1127 N HN 0.054 nan 8.380 nan 0.000 0.429 1128 K N 0.811 121.231 120.400 0.033 0.000 2.107 1128 K HA -0.221 4.100 4.320 0.001 0.000 0.211 1128 K C 2.166 178.747 176.600 -0.032 0.000 1.049 1128 K CA 1.536 57.840 56.287 0.030 0.000 0.927 1128 K CB -0.319 32.263 32.500 0.137 0.000 0.714 1128 K HN 0.225 nan 8.250 nan 0.000 0.452 1129 A N 1.845 124.741 122.820 0.126 0.000 1.873 1129 A HA -0.204 4.117 4.320 0.001 0.000 0.215 1129 A C 1.847 179.462 177.584 0.051 0.000 1.186 1129 A CA 1.715 53.837 52.037 0.142 0.000 0.616 1129 A CB -0.474 18.840 19.000 0.523 0.000 0.823 1129 A HN 0.207 nan 8.150 nan 0.000 0.442 1130 D N 0.336 120.780 120.400 0.074 0.000 2.228 1130 D HA -0.119 4.522 4.640 0.001 0.000 0.203 1130 D C 1.759 178.064 176.300 0.008 0.000 0.988 1130 D CA 1.650 55.682 54.000 0.055 0.000 0.864 1130 D CB -0.150 40.679 40.800 0.049 0.000 0.928 1130 D HN 0.555 nan 8.370 nan 0.000 0.469 1131 S N 0.114 115.792 115.700 -0.038 0.000 2.840 1131 S HA 0.089 4.560 4.470 0.001 0.000 0.235 1131 S C 0.970 175.516 174.600 -0.091 0.000 0.968 1131 S CA -0.352 57.814 58.200 -0.057 0.000 1.026 1131 S CB -0.656 62.508 63.200 -0.060 0.000 0.788 1131 S HN 0.328 nan 8.310 nan 0.000 0.487 1132 M N -1.651 117.896 119.600 -0.089 0.000 4.670 1132 M HA 0.404 4.884 4.480 0.001 0.000 0.540 1132 M C -0.385 175.933 176.300 0.031 0.000 2.001 1132 M CA -0.509 54.746 55.300 -0.075 0.000 0.488 1132 M CB -0.256 32.230 32.600 -0.190 0.000 3.002 1132 M HN 0.044 nan 8.290 nan 0.000 0.600 1133 A N 1.754 124.612 122.820 0.063 0.000 3.395 1133 A HA 0.248 4.569 4.320 0.001 0.000 0.280 1133 A C 0.748 178.415 177.584 0.139 0.000 2.142 1133 A CA 1.104 53.206 52.037 0.109 0.000 1.474 1133 A CB -0.677 18.363 19.000 0.067 0.000 0.834 1133 A HN 0.817 nan 8.150 nan 0.000 0.574 1134 S N 0.428 116.270 115.700 0.237 0.000 2.617 1134 S HA 0.363 4.834 4.470 0.001 0.000 0.269 1134 S C -0.021 174.684 174.600 0.176 0.000 1.292 1134 S CA -0.509 57.836 58.200 0.243 0.000 1.010 1134 S CB 0.560 64.028 63.200 0.446 0.000 0.944 1134 S HN 0.514 nan 8.310 nan 0.000 0.536 1135 D N 2.451 122.921 120.400 0.117 0.000 2.952 1135 D HA 0.323 4.964 4.640 0.001 0.000 0.373 1135 D C 1.250 177.588 176.300 0.063 0.000 1.360 1135 D CA -0.022 54.032 54.000 0.090 0.000 0.788 1135 D CB 0.482 41.328 40.800 0.077 0.000 1.192 1135 D HN 0.542 nan 8.370 nan 0.000 0.462 1136 A N 0.686 123.529 122.820 0.038 0.000 1.883 1136 A HA -0.228 4.093 4.320 0.001 0.000 0.222 1136 A C 0.868 178.465 177.584 0.023 0.000 1.339 1136 A CA 1.431 53.475 52.037 0.012 0.000 0.692 1136 A CB -0.332 18.641 19.000 -0.045 0.000 0.845 1136 A HN 0.370 nan 8.150 nan 0.000 0.467 1137 I N 0.277 120.861 120.570 0.023 0.000 2.476 1137 I HA 0.318 4.488 4.170 0.001 0.000 0.281 1137 I C -2.615 173.539 176.117 0.062 0.000 1.040 1137 I CA -2.212 59.105 61.300 0.029 0.000 1.094 1137 I CB 1.993 39.991 38.000 -0.003 0.000 1.219 1137 I HN 0.082 nan 8.210 nan 0.000 0.450 1138 P HA 0.284 nan 4.420 nan 0.000 0.267 1138 P C -0.616 176.760 177.300 0.127 0.000 1.205 1138 P CA 0.235 63.400 63.100 0.108 0.000 0.765 1138 P CB 0.984 32.736 31.700 0.087 0.000 0.828 1139 I N 1.013 121.696 120.570 0.188 0.000 2.846 1139 I HA 0.256 4.426 4.170 0.001 0.000 0.307 1139 I C 0.703 176.996 176.117 0.292 0.000 1.053 1139 I CA -0.952 60.475 61.300 0.212 0.000 1.050 1139 I CB 1.488 39.628 38.000 0.232 0.000 1.239 1139 I HN 0.154 nan 8.210 nan 0.000 0.439 1140 D N 3.647 124.234 120.400 0.312 0.000 2.736 1140 D HA 0.058 4.699 4.640 0.001 0.000 0.228 1140 D C -1.244 175.455 176.300 0.665 0.000 1.077 1140 D CA 0.527 54.778 54.000 0.419 0.000 1.096 1140 D CB -0.607 40.437 40.800 0.407 0.000 1.138 1140 D HN 0.335 nan 8.370 nan 0.000 0.461 1141 F N 1.629 121.833 119.950 0.422 0.000 2.671 1141 F HA 0.259 4.787 4.527 0.001 0.000 0.332 1141 F C -1.421 174.606 175.800 0.378 0.000 1.189 1141 F CA -1.121 57.200 58.000 0.535 0.000 0.988 1141 F CB 1.416 40.680 39.000 0.441 0.000 1.258 1141 F HN -0.141 nan 8.300 nan 0.000 0.471 1142 D N 8.970 129.228 120.400 -0.237 0.000 2.464 1142 D HA 0.291 4.932 4.640 0.001 0.000 0.243 1142 D C -1.907 173.933 176.300 -0.766 0.000 1.104 1142 D CA -1.983 51.770 54.000 -0.411 0.000 0.883 1142 D CB 2.213 42.916 40.800 -0.161 0.000 1.050 1142 D HN 0.296 nan 8.370 nan 0.000 0.524 1143 P HA -0.156 nan 4.420 nan 0.000 0.221 1143 P C 0.539 177.404 177.300 -0.725 0.000 1.145 1143 P CA 0.788 63.399 63.100 -0.815 0.000 0.795 1143 P CB 0.003 31.061 31.700 -1.070 0.000 0.775 1144 Y N -0.245 119.815 120.300 -0.401 0.000 2.537 1144 Y HA 0.467 5.018 4.550 0.001 0.000 0.303 1144 Y C 1.504 177.241 175.900 -0.271 0.000 1.176 1144 Y CA -0.493 57.440 58.100 -0.278 0.000 1.273 1144 Y CB -0.329 37.992 38.460 -0.232 0.000 1.110 1144 Y HN 0.005 nan 8.280 nan 0.000 0.518 1145 A N 0.097 122.721 122.820 -0.325 0.000 2.389 1145 A HA 0.775 5.096 4.320 0.001 0.000 0.293 1145 A C -0.673 176.656 177.584 -0.426 0.000 1.186 1145 A CA -1.036 50.788 52.037 -0.355 0.000 0.828 1145 A CB 1.390 20.132 19.000 -0.429 0.000 1.369 1145 A HN 0.165 nan 8.150 nan 0.000 0.446 1146 K N 0.617 120.846 120.400 -0.285 0.000 2.450 1146 K HA 0.594 4.915 4.320 0.001 0.000 0.257 1146 K C -1.779 174.805 176.600 -0.025 0.000 0.953 1146 K CA -0.279 55.928 56.287 -0.134 0.000 0.844 1146 K CB 1.492 33.976 32.500 -0.026 0.000 1.103 1146 K HN 0.575 nan 8.250 nan 0.000 0.429 1147 F N -0.935 118.946 119.950 -0.114 0.000 2.741 1147 F HA 0.543 5.070 4.527 0.001 0.000 0.311 1147 F C -1.447 174.236 175.800 -0.196 0.000 1.149 1147 F CA -1.785 56.066 58.000 -0.248 0.000 0.930 1147 F CB 0.731 39.364 39.000 -0.613 0.000 1.312 1147 F HN 0.214 nan 8.300 nan 0.000 0.450 1148 D N 1.170 121.505 120.400 -0.108 0.000 2.433 1148 D HA 0.559 5.200 4.640 0.001 0.000 0.236 1148 D C -0.757 175.308 176.300 -0.392 0.000 1.026 1148 D CA -0.116 53.758 54.000 -0.210 0.000 0.884 1148 D CB 3.028 43.748 40.800 -0.134 0.000 1.384 1148 D HN 0.337 nan 8.370 nan 0.000 0.477 1149 I N 1.067 121.414 120.570 -0.371 0.000 2.365 1149 I HA 0.076 4.247 4.170 0.001 0.000 0.291 1149 I C 0.529 176.499 176.117 -0.244 0.000 1.004 1149 I CA -0.647 60.425 61.300 -0.380 0.000 1.311 1149 I CB 0.872 38.695 38.000 -0.295 0.000 1.401 1149 I HN 0.349 nan 8.210 nan 0.000 0.491 1150 C N 6.406 125.573 119.300 -0.222 0.000 2.638 1150 C HA 0.332 4.793 4.460 0.001 0.000 0.410 1150 C C 1.757 176.630 174.990 -0.194 0.000 1.404 1150 C CA -0.342 58.555 59.018 -0.202 0.000 1.651 1150 C CB -1.032 26.641 27.740 -0.112 0.000 2.495 1150 C HN 0.926 nan 8.230 nan 0.000 0.606 1151 A N 4.227 126.845 122.820 -0.337 0.000 2.239 1151 A HA 0.314 4.635 4.320 0.001 0.000 0.209 1151 A C 1.813 179.364 177.584 -0.056 0.000 1.171 1151 A CA 1.535 53.482 52.037 -0.150 0.000 0.768 1151 A CB -0.219 18.625 19.000 -0.259 0.000 0.790 1151 A HN 1.329 nan 8.150 nan 0.000 0.478 1152 A N -1.176 121.610 122.820 -0.055 0.000 1.988 1152 A HA 0.184 4.505 4.320 0.001 0.000 0.198 1152 A C 2.111 179.429 177.584 -0.444 0.000 1.507 1152 A CA 1.424 53.365 52.037 -0.160 0.000 0.901 1152 A CB -0.462 18.564 19.000 0.043 0.000 1.007 1152 A HN 0.611 nan 8.150 nan 0.000 0.502 1153 T N -5.164 109.209 114.554 -0.301 0.000 3.037 1153 T HA 0.146 4.496 4.350 0.001 0.000 0.251 1153 T C 0.432 175.044 174.700 -0.147 0.000 1.079 1153 T CA 0.651 62.629 62.100 -0.203 0.000 1.067 1153 T CB -0.686 68.149 68.868 -0.056 0.000 0.948 1153 T HN 0.573 nan 8.240 nan 0.000 0.496 1154 Y N 1.358 121.671 120.300 0.022 0.000 3.234 1154 Y HA -0.185 4.366 4.550 0.001 0.000 0.207 1154 Y C 0.088 176.001 175.900 0.021 0.000 1.316 1154 Y CA -0.199 57.909 58.100 0.013 0.000 1.309 1154 Y CB -1.680 36.836 38.460 0.093 0.000 1.408 1154 Y HN 0.201 nan 8.280 nan 0.000 0.544 1155 K N 1.033 121.433 120.400 0.000 0.000 2.318 1155 K HA 0.481 4.802 4.320 0.001 0.000 0.249 1155 K C -2.587 173.845 176.600 -0.280 0.000 0.942 1155 K CA -2.031 54.235 56.287 -0.035 0.000 0.808 1155 K CB 1.924 34.458 32.500 0.057 0.000 1.189 1155 K HN -0.147 nan 8.250 nan 0.000 0.428 1156 P HA 0.271 nan 4.420 nan 0.000 0.276 1156 P C -0.298 176.772 177.300 -0.383 0.000 1.230 1156 P CA -0.176 62.565 63.100 -0.599 0.000 0.776 1156 P CB 0.569 31.820 31.700 -0.749 0.000 0.888 1157 I N 4.421 124.780 120.570 -0.351 0.000 2.313 1157 I HA 0.185 4.356 4.170 0.001 0.000 0.286 1157 I C 0.487 176.537 176.117 -0.112 0.000 1.091 1157 I CA -0.783 60.428 61.300 -0.148 0.000 1.216 1157 I CB -0.367 37.570 38.000 -0.105 0.000 1.434 1157 I HN 0.282 nan 8.210 nan 0.000 0.487 1158 Y N 3.663 124.034 120.300 0.117 0.000 2.335 1158 Y HA 0.007 4.558 4.550 0.001 0.000 0.348 1158 Y C 1.809 177.746 175.900 0.063 0.000 1.280 1158 Y CA -0.079 58.091 58.100 0.116 0.000 1.504 1158 Y CB 0.493 39.004 38.460 0.085 0.000 1.366 1158 Y HN 0.455 nan 8.280 nan 0.000 0.621 1159 E N 0.261 120.584 120.200 0.204 0.000 2.171 1159 E HA -0.240 4.111 4.350 0.001 0.000 0.197 1159 E C 0.997 177.652 176.600 0.092 0.000 0.997 1159 E CA 1.635 58.102 56.400 0.110 0.000 0.810 1159 E CB 0.033 29.780 29.700 0.078 0.000 0.738 1159 E HN 0.701 nan 8.360 nan 0.000 0.467 1160 D N 0.387 120.852 120.400 0.109 0.000 2.107 1160 D HA -0.048 4.592 4.640 0.001 0.000 0.204 1160 D C 0.374 176.723 176.300 0.083 0.000 0.978 1160 D CA 0.585 54.631 54.000 0.076 0.000 0.852 1160 D CB -0.369 40.466 40.800 0.059 0.000 1.008 1160 D HN -0.004 nan 8.370 nan 0.000 0.458 1161 T N 4.344 118.969 114.554 0.119 0.000 2.355 1161 T HA -0.072 4.279 4.350 0.001 0.000 0.194 1161 T C -2.224 172.518 174.700 0.070 0.000 1.049 1161 T CA -0.235 61.930 62.100 0.109 0.000 1.211 1161 T CB 0.151 69.107 68.868 0.148 0.000 0.997 1161 T HN 0.142 nan 8.240 nan 0.000 0.448 1162 P HA 0.296 nan 4.420 nan 0.000 0.276 1162 P C -0.564 176.762 177.300 0.042 0.000 1.235 1162 P CA -0.424 62.703 63.100 0.044 0.000 0.772 1162 P CB 0.968 32.691 31.700 0.038 0.000 0.871 1163 S N 1.939 117.662 115.700 0.038 0.000 2.651 1163 S HA 0.782 5.253 4.470 0.001 0.000 0.279 1163 S C -0.467 174.161 174.600 0.047 0.000 1.148 1163 S CA -0.745 57.479 58.200 0.040 0.000 0.837 1163 S CB 1.443 64.655 63.200 0.019 0.000 1.138 1163 S HN 0.366 nan 8.310 nan 0.000 0.478 1164 V N -1.092 118.865 119.914 0.072 0.000 2.876 1164 V HA 0.866 4.987 4.120 0.001 0.000 0.312 1164 V C -0.205 175.959 176.094 0.117 0.000 1.085 1164 V CA -0.680 61.670 62.300 0.083 0.000 0.945 1164 V CB 1.260 33.134 31.823 0.085 0.000 1.017 1164 V HN 0.941 nan 8.190 nan 0.000 0.428 1165 S N 1.041 116.796 115.700 0.093 0.000 2.718 1165 S HA 0.595 5.065 4.470 0.001 0.000 0.300 1165 S C -0.852 173.830 174.600 0.136 0.000 1.117 1165 S CA -0.405 57.851 58.200 0.094 0.000 1.002 1165 S CB 1.609 64.835 63.200 0.043 0.000 1.092 1165 S HN 1.095 nan 8.310 nan 0.000 0.542 1166 D N 1.136 121.622 120.400 0.144 0.000 2.329 1166 D HA 0.357 4.998 4.640 0.001 0.000 0.232 1166 D C -1.340 175.010 176.300 0.084 0.000 1.088 1166 D CA -2.243 51.843 54.000 0.144 0.000 0.835 1166 D CB 1.236 42.160 40.800 0.207 0.000 1.078 1166 D HN 0.043 nan 8.370 nan 0.000 0.495 1167 P HA -0.226 nan 4.420 nan 0.000 0.217 1167 P C 1.271 178.606 177.300 0.058 0.000 1.151 1167 P CA 0.739 63.872 63.100 0.055 0.000 0.849 1167 P CB 0.426 32.155 31.700 0.047 0.000 0.787 1168 L N -0.809 120.448 121.223 0.056 0.000 2.115 1168 L HA 0.087 4.428 4.340 0.001 0.000 0.200 1168 L C 2.486 179.379 176.870 0.039 0.000 1.094 1168 L CA 2.250 57.117 54.840 0.046 0.000 0.769 1168 L CB -1.522 40.562 42.059 0.041 0.000 0.931 1168 L HN -0.164 nan 8.230 nan 0.000 0.455 1169 T N -0.540 114.037 114.554 0.039 0.000 2.770 1169 T HA 0.117 4.468 4.350 0.001 0.000 0.263 1169 T C 1.271 175.987 174.700 0.028 0.000 1.039 1169 T CA 1.548 63.663 62.100 0.026 0.000 1.142 1169 T CB -0.424 68.465 68.868 0.035 0.000 0.868 1169 T HN 0.742 nan 8.240 nan 0.000 0.435 1170 G N 1.299 110.121 108.800 0.038 0.000 2.176 1170 G HA2 -0.267 3.694 3.960 0.001 0.000 0.232 1170 G HA3 -0.267 3.694 3.960 0.001 0.000 0.232 1170 G C 0.407 175.292 174.900 -0.024 0.000 0.986 1170 G CA 0.304 45.416 45.100 0.019 0.000 0.643 1170 G HN 0.873 nan 8.290 nan 0.000 0.522 1171 S N 0.014 115.688 115.700 -0.043 0.000 2.566 1171 S HA 0.514 4.985 4.470 0.001 0.000 0.280 1171 S C 0.124 174.532 174.600 -0.321 0.000 1.343 1171 S CA 0.190 58.281 58.200 -0.182 0.000 1.036 1171 S CB 1.630 64.718 63.200 -0.188 0.000 0.866 1171 S HN 0.508 nan 8.310 nan 0.000 0.526 1172 K N 1.237 121.351 120.400 -0.477 0.000 2.207 1172 K HA 0.544 4.864 4.320 0.001 0.000 0.255 1172 K C -1.407 174.759 176.600 -0.723 0.000 0.941 1172 K CA -0.455 55.575 56.287 -0.428 0.000 0.825 1172 K CB 1.260 33.631 32.500 -0.215 0.000 1.119 1172 K HN 0.685 nan 8.250 nan 0.000 0.430 1173 Y N -0.606 119.668 120.300 -0.042 0.000 2.634 1173 Y HA 0.315 4.866 4.550 0.001 0.000 0.340 1173 Y C 0.143 176.019 175.900 -0.039 0.000 1.058 1173 Y CA -1.410 56.658 58.100 -0.053 0.000 1.081 1173 Y CB 0.961 39.390 38.460 -0.053 0.000 1.295 1173 Y HN 0.279 nan 8.280 nan 0.000 0.487 1174 V N 0.251 120.247 119.914 0.136 0.000 3.003 1174 V HA 0.121 4.241 4.120 0.001 0.000 0.305 1174 V C 1.072 177.211 176.094 0.074 0.000 1.078 1174 V CA -0.657 61.688 62.300 0.074 0.000 1.083 1174 V CB 0.409 32.262 31.823 0.050 0.000 1.039 1174 V HN 0.781 nan 8.190 nan 0.000 0.481 1175 I N 1.857 122.458 120.570 0.051 0.000 2.399 1175 I HA -0.202 3.969 4.170 0.001 0.000 0.254 1175 I C 2.496 178.625 176.117 0.021 0.000 1.146 1175 I CA 1.876 63.198 61.300 0.037 0.000 1.412 1175 I CB -2.124 35.894 38.000 0.030 0.000 1.076 1175 I HN 0.905 nan 8.210 nan 0.000 0.432 1176 T N 1.014 115.579 114.554 0.019 0.000 2.737 1176 T HA -0.177 4.174 4.350 0.001 0.000 0.269 1176 T C 1.562 176.250 174.700 -0.020 0.000 1.040 1176 T CA 1.326 63.428 62.100 0.003 0.000 1.142 1176 T CB -0.138 68.733 68.868 0.005 0.000 0.861 1176 T HN 0.368 nan 8.240 nan 0.000 0.456 1177 E N 0.818 121.002 120.200 -0.027 0.000 2.502 1177 E HA 0.104 4.454 4.350 0.001 0.000 0.194 1177 E C 0.761 177.295 176.600 -0.110 0.000 1.062 1177 E CA 0.019 56.359 56.400 -0.099 0.000 0.867 1177 E CB -0.069 29.521 29.700 -0.182 0.000 0.888 1177 E HN 0.487 nan 8.360 nan 0.000 0.510 1178 K N 1.751 122.122 120.400 -0.049 0.000 2.550 1178 K HA -0.144 4.176 4.320 0.001 0.000 0.280 1178 K C -0.079 176.490 176.600 -0.052 0.000 0.987 1178 K CA 0.737 57.002 56.287 -0.038 0.000 1.048 1178 K CB 0.274 32.768 32.500 -0.009 0.000 0.879 1178 K HN -0.165 nan 8.250 nan 0.000 0.491 1179 D N 0.866 121.235 120.400 -0.051 0.000 3.028 1179 D HA -0.169 4.471 4.640 0.001 0.000 0.207 1179 D C -0.725 175.537 176.300 -0.064 0.000 1.100 1179 D CA 1.277 55.249 54.000 -0.046 0.000 0.995 1179 D CB -0.708 40.074 40.800 -0.030 0.000 1.108 1179 D HN 0.643 nan 8.370 nan 0.000 0.421 1180 K N -0.345 119.993 120.400 -0.103 0.000 2.267 1180 K HA 0.619 4.940 4.320 0.001 0.000 0.236 1180 K C 0.650 177.170 176.600 -0.134 0.000 1.030 1180 K CA -1.022 55.195 56.287 -0.116 0.000 0.930 1180 K CB 0.892 33.302 32.500 -0.150 0.000 1.182 1180 K HN -0.005 nan 8.250 nan 0.000 0.474 1181 I N -1.298 119.201 120.570 -0.118 0.000 2.612 1181 I HA 0.118 4.288 4.170 0.001 0.000 0.295 1181 I C 0.191 176.219 176.117 -0.148 0.000 1.011 1181 I CA -0.601 60.642 61.300 -0.094 0.000 1.326 1181 I CB 0.315 38.289 38.000 -0.043 0.000 1.427 1181 I HN 0.481 nan 8.210 nan 0.000 0.537 1182 D N 4.692 125.041 120.400 -0.084 0.000 2.372 1182 D HA 0.069 4.709 4.640 0.001 0.000 0.243 1182 D C 0.325 176.649 176.300 0.041 0.000 1.121 1182 D CA -0.435 53.545 54.000 -0.035 0.000 0.898 1182 D CB 1.118 42.002 40.800 0.140 0.000 1.202 1182 D HN 0.487 nan 8.370 nan 0.000 0.428 1183 R N 2.078 122.655 120.500 0.129 0.000 2.240 1183 R HA 0.085 4.426 4.340 0.001 0.000 0.203 1183 R C 1.682 178.057 176.300 0.126 0.000 1.011 1183 R CA 0.016 56.187 56.100 0.118 0.000 1.007 1183 R CB -0.520 29.866 30.300 0.143 0.000 0.911 1183 R HN 0.566 nan 8.270 nan 0.000 0.468 1184 I N 0.346 121.000 120.570 0.141 0.000 2.546 1184 I HA -0.038 4.133 4.170 0.001 0.000 0.255 1184 I C 0.685 176.828 176.117 0.043 0.000 1.163 1184 I CA 0.797 62.147 61.300 0.084 0.000 1.457 1184 I CB -0.548 37.489 38.000 0.062 0.000 1.092 1184 I HN -0.015 nan 8.210 nan 0.000 0.434 1185 A N -0.042 122.813 122.820 0.057 0.000 3.346 1185 A HA 0.397 4.718 4.320 0.001 0.000 0.222 1185 A C 0.171 177.845 177.584 0.150 0.000 1.138 1185 A CA -0.589 51.481 52.037 0.055 0.000 1.074 1185 A CB -0.696 18.247 19.000 -0.094 0.000 1.347 1185 A HN 0.067 nan 8.150 nan 0.000 0.751 1186 M N 0.746 120.420 119.600 0.123 0.000 3.100 1186 M HA -0.186 4.295 4.480 0.001 0.000 0.368 1186 M C 0.745 177.108 176.300 0.105 0.000 1.644 1186 M CA 0.987 56.344 55.300 0.094 0.000 1.331 1186 M CB -1.210 31.437 32.600 0.078 0.000 1.589 1186 M HN 0.568 nan 8.290 nan 0.000 0.583 1187 I N -2.350 118.279 120.570 0.099 0.000 4.317 1187 I HA 0.123 4.294 4.170 0.001 0.000 0.289 1187 I C 0.782 176.930 176.117 0.052 0.000 1.164 1187 I CA 0.626 61.980 61.300 0.089 0.000 1.312 1187 I CB -0.092 38.005 38.000 0.161 0.000 1.569 1187 I HN 0.521 nan 8.210 nan 0.000 0.450 1188 S N 1.657 117.388 115.700 0.052 0.000 2.651 1188 S HA 0.478 4.949 4.470 0.001 0.000 0.291 1188 S C -0.265 174.343 174.600 0.012 0.000 1.141 1188 S CA -0.574 57.647 58.200 0.035 0.000 1.027 1188 S CB 2.543 65.771 63.200 0.047 0.000 1.043 1188 S HN 0.181 nan 8.310 nan 0.000 0.530 1189 K N 1.581 121.985 120.400 0.006 0.000 2.258 1189 K HA 0.352 4.673 4.320 0.001 0.000 0.284 1189 K C -0.600 175.993 176.600 -0.012 0.000 1.051 1189 K CA -0.570 55.709 56.287 -0.014 0.000 0.923 1189 K CB 0.146 32.640 32.500 -0.010 0.000 1.046 1189 K HN 0.682 nan 8.250 nan 0.000 0.474 1190 I N 4.871 125.412 120.570 -0.048 0.000 2.581 1190 I HA 0.033 4.204 4.170 0.001 0.000 0.285 1190 I C 1.314 177.432 176.117 0.003 0.000 1.129 1190 I CA 0.895 62.178 61.300 -0.028 0.000 1.397 1190 I CB 0.209 38.120 38.000 -0.147 0.000 1.399 1190 I HN 1.117 nan 8.210 nan 0.000 0.537 1191 G N 4.310 113.131 108.800 0.035 0.000 2.258 1191 G HA2 -0.244 3.717 3.960 0.001 0.000 0.233 1191 G HA3 -0.244 3.717 3.960 0.001 0.000 0.233 1191 G C 0.548 175.461 174.900 0.021 0.000 1.006 1191 G CA -0.102 45.016 45.100 0.030 0.000 0.620 1191 G HN 0.964 nan 8.290 nan 0.000 0.511 1192 A N 2.237 125.067 122.820 0.016 0.000 2.561 1192 A HA 0.529 4.849 4.320 0.001 0.000 0.234 1192 A C -0.987 176.610 177.584 0.021 0.000 1.055 1192 A CA 0.438 52.484 52.037 0.015 0.000 0.756 1192 A CB -0.011 18.997 19.000 0.013 0.000 0.986 1192 A HN 0.466 nan 8.150 nan 0.000 0.505 1193 P HA 0.524 nan 4.420 nan 0.000 0.284 1193 P C -0.749 176.565 177.300 0.024 0.000 1.253 1193 P CA -0.035 63.078 63.100 0.022 0.000 0.800 1193 P CB 1.627 33.338 31.700 0.018 0.000 0.961 1194 A N 1.850 124.686 122.820 0.027 0.000 2.454 1194 A HA 0.526 4.847 4.320 0.001 0.000 0.302 1194 A C 0.607 178.208 177.584 0.028 0.000 1.079 1194 A CA -0.458 51.597 52.037 0.029 0.000 0.731 1194 A CB 1.067 20.088 19.000 0.036 0.000 1.299 1194 A HN 0.481 nan 8.150 nan 0.000 0.413 1195 S N 0.347 116.064 115.700 0.028 0.000 2.622 1195 S HA 0.503 4.974 4.470 0.001 0.000 0.236 1195 S C 0.777 175.395 174.600 0.030 0.000 0.956 1195 S CA 0.388 58.603 58.200 0.026 0.000 0.971 1195 S CB -0.856 62.358 63.200 0.024 0.000 0.782 1195 S HN 2.645 nan 8.310 nan 0.000 0.468 1196 G N 0.988 109.811 108.800 0.039 0.000 2.712 1196 G HA2 0.016 3.976 3.960 0.001 0.000 0.686 1196 G HA3 0.016 3.976 3.960 0.001 0.000 0.686 1196 G C -0.867 174.073 174.900 0.068 0.000 1.181 1196 G CA -0.620 44.513 45.100 0.054 0.000 0.762 1196 G HN 0.918 nan 8.290 nan 0.000 0.641 1197 L N 2.023 123.310 121.223 0.106 0.000 2.418 1197 L HA 0.598 4.939 4.340 0.001 0.000 0.274 1197 L C 0.892 177.808 176.870 0.076 0.000 1.135 1197 L CA -0.110 54.780 54.840 0.083 0.000 0.870 1197 L CB 0.247 42.354 42.059 0.081 0.000 1.154 1197 L HN 0.536 nan 8.230 nan 0.000 0.462 1198 R N 6.692 127.215 120.500 0.038 0.000 2.280 1198 R HA 0.296 4.637 4.340 0.001 0.000 0.326 1198 R C 0.355 176.658 176.300 0.004 0.000 1.080 1198 R CA -0.157 55.961 56.100 0.029 0.000 1.002 1198 R CB 0.596 30.909 30.300 0.022 0.000 1.136 1198 R HN 0.836 nan 8.270 nan 0.000 0.509 1199 I N 0.667 121.243 120.570 0.010 0.000 3.172 1199 I HA 0.047 4.218 4.170 0.001 0.000 0.278 1199 I C 1.125 177.234 176.117 -0.013 0.000 1.174 1199 I CA 0.131 61.420 61.300 -0.019 0.000 1.445 1199 I CB 0.246 38.229 38.000 -0.028 0.000 1.175 1199 I HN 0.271 nan 8.210 nan 0.000 0.447 1200 R N 1.660 122.166 120.500 0.011 0.000 2.357 1200 R HA 0.357 4.698 4.340 0.001 0.000 0.296 1200 R C -0.052 176.253 176.300 0.008 0.000 1.052 1200 R CA -0.376 55.730 56.100 0.011 0.000 0.988 1200 R CB 1.098 31.413 30.300 0.024 0.000 1.025 1200 R HN -0.144 nan 8.270 nan 0.000 0.469 1201 V N 0.000 119.920 119.914 0.010 0.000 2.409 1201 V HA 0.000 4.121 4.120 0.001 0.000 0.244 1201 V CA 0.000 62.309 62.300 0.014 0.000 1.235 1201 V CB 0.000 31.846 31.823 0.038 0.000 1.184 1201 V HN 0.000 nan 8.190 nan 0.000 0.556