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 1t5r_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIENIXXGAE VVKRTEDTSS DKWGVTQNIQ FDFVKDKKYN KDALILKMQG DATA SEQUENCE FINSKTTYYN YKNTDHIKAM RWPFQYNIGL KTNDPNVDLI NYLPKNKIDS DATA SEQUENCE VNVSQTLGYN IGGNFNSXXX XXXXXSFNYS KTISYNQQNY ISEVEHQNSK DATA SEQUENCE SVQWGIKANS FITXXXKMSG HDPNLFVGYK PYSQNPRDYF VPDNELPPLV DATA SEQUENCE HSGFNPSFIA TVSHEKGSGD TSEFEITYGR NMDVTHATRR TXXXXNSYLE DATA SEQUENCE GSRIHNAFVN RNYTVKYEVN WKTHEIKVKG HN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.540 175.510 0.050 0.000 1.280 3 N CA 0.000 53.081 53.050 0.052 0.000 0.885 3 N CB 0.000 38.521 38.487 0.057 0.000 1.341 4 I N 1.377 121.972 120.570 0.042 0.000 2.439 4 I HA 0.363 4.533 4.170 0.000 0.000 0.285 4 I C -0.672 175.461 176.117 0.027 0.000 1.021 4 I CA -0.586 60.733 61.300 0.032 0.000 1.091 4 I CB 2.067 40.090 38.000 0.037 0.000 1.242 4 I HN 0.278 nan 8.210 nan 0.000 0.439 5 E N 6.822 127.027 120.200 0.009 0.000 2.156 5 E HA 0.199 4.550 4.350 0.000 0.000 0.279 5 E C -0.690 175.916 176.600 0.010 0.000 0.965 5 E CA -0.566 55.849 56.400 0.025 0.000 0.789 5 E CB 1.310 31.045 29.700 0.058 0.000 1.098 5 E HN 0.629 nan 8.360 nan 0.000 0.397 6 N N 5.938 124.659 118.700 0.035 0.000 2.411 6 N HA 0.162 4.902 4.740 0.000 0.000 0.259 6 N C 0.096 175.640 175.510 0.057 0.000 1.103 6 N CA -0.370 52.703 53.050 0.038 0.000 0.954 6 N CB 0.488 38.999 38.487 0.040 0.000 1.085 6 N HN 0.443 nan 8.380 nan 0.000 0.485 11 A N 0.464 123.324 122.820 0.066 0.000 2.387 11 A HA 1.030 5.350 4.320 0.000 0.000 0.303 11 A C -0.346 177.267 177.584 0.048 0.000 1.145 11 A CA -0.404 51.677 52.037 0.074 0.000 0.801 11 A CB 1.667 20.737 19.000 0.115 0.000 1.342 11 A HN 0.702 nan 8.150 nan 0.000 0.440 12 E N -0.956 119.257 120.200 0.022 0.000 2.430 12 E HA 0.635 4.985 4.350 0.000 0.000 0.279 12 E C -1.904 174.635 176.600 -0.101 0.000 1.003 12 E CA -0.910 55.475 56.400 -0.025 0.000 0.801 12 E CB 1.820 31.523 29.700 0.005 0.000 1.313 12 E HN 0.355 nan 8.360 nan 0.000 0.459 13 V N 1.517 121.321 119.914 -0.184 0.000 2.444 13 V HA 0.292 4.413 4.120 0.000 0.000 0.294 13 V C -0.528 175.482 176.094 -0.140 0.000 1.022 13 V CA -0.837 61.293 62.300 -0.282 0.000 0.850 13 V CB 1.629 33.011 31.823 -0.736 0.000 0.992 13 V HN 0.571 nan 8.190 nan 0.000 0.426 14 V N 6.002 125.869 119.914 -0.079 0.000 2.406 14 V HA 0.386 4.506 4.120 0.000 0.000 0.272 14 V C 0.175 176.315 176.094 0.077 0.000 1.043 14 V CA -0.661 61.631 62.300 -0.013 0.000 0.915 14 V CB 1.226 32.963 31.823 -0.144 0.000 0.988 14 V HN 0.819 nan 8.190 nan 0.000 0.466 15 K N 5.839 126.288 120.400 0.081 0.000 2.182 15 K HA 0.740 5.060 4.320 0.000 0.000 0.262 15 K C -0.607 176.077 176.600 0.140 0.000 0.957 15 K CA -0.919 55.429 56.287 0.100 0.000 0.842 15 K CB 1.927 34.474 32.500 0.078 0.000 1.099 15 K HN 0.428 nan 8.250 nan 0.000 0.438 16 R N 0.781 121.386 120.500 0.176 0.000 2.836 16 R HA 0.536 4.876 4.340 0.000 0.000 0.269 16 R C -0.639 175.811 176.300 0.250 0.000 1.010 16 R CA -0.706 55.515 56.100 0.202 0.000 0.930 16 R CB 2.189 32.624 30.300 0.224 0.000 1.218 16 R HN 0.952 nan 8.270 nan 0.000 0.473 17 T N -1.901 112.790 114.554 0.228 0.000 2.868 17 T HA 0.648 4.998 4.350 0.000 0.000 0.306 17 T C -0.915 173.922 174.700 0.227 0.000 1.224 17 T CA -0.949 61.282 62.100 0.218 0.000 1.012 17 T CB 2.711 71.641 68.868 0.102 0.000 1.221 17 T HN 0.236 nan 8.240 nan 0.000 0.499 18 E N 1.057 121.398 120.200 0.234 0.000 2.321 18 E HA 0.422 4.772 4.350 0.000 0.000 0.278 18 E C -1.713 174.986 176.600 0.165 0.000 0.902 18 E CA -0.611 55.929 56.400 0.233 0.000 0.758 18 E CB 2.301 32.232 29.700 0.385 0.000 1.213 18 E HN 0.745 nan 8.360 nan 0.000 0.426 19 D N 2.096 122.584 120.400 0.148 0.000 2.469 19 D HA 0.341 4.981 4.640 0.000 0.000 0.251 19 D C -0.827 175.551 176.300 0.130 0.000 1.173 19 D CA -0.285 53.785 54.000 0.116 0.000 0.882 19 D CB 1.800 42.648 40.800 0.081 0.000 1.129 19 D HN 0.126 nan 8.370 nan 0.000 0.549 20 T N 0.824 115.469 114.554 0.151 0.000 2.848 20 T HA 0.546 4.896 4.350 0.000 0.000 0.285 20 T C -0.118 174.691 174.700 0.182 0.000 0.995 20 T CA -0.576 61.615 62.100 0.152 0.000 0.970 20 T CB 1.853 70.816 68.868 0.158 0.000 0.976 20 T HN 0.045 nan 8.240 nan 0.000 0.441 21 S N 1.502 117.259 115.700 0.094 0.000 2.599 21 S HA 0.826 5.296 4.470 0.000 0.000 0.294 21 S C -0.709 173.779 174.600 -0.185 0.000 1.094 21 S CA -0.856 57.350 58.200 0.009 0.000 0.931 21 S CB 1.951 65.163 63.200 0.020 0.000 1.093 21 S HN 0.718 nan 8.310 nan 0.000 0.488 22 S N 0.891 116.374 115.700 -0.362 0.000 2.614 22 S HA 0.344 4.814 4.470 0.000 0.000 0.288 22 S C -0.176 174.290 174.600 -0.225 0.000 1.137 22 S CA -0.750 57.197 58.200 -0.422 0.000 0.992 22 S CB 0.897 63.560 63.200 -0.895 0.000 1.026 22 S HN 0.753 nan 8.310 nan 0.000 0.486 23 D N 4.181 124.484 120.400 -0.161 0.000 2.347 23 D HA -0.029 4.611 4.640 0.000 0.000 0.213 23 D C 1.271 177.468 176.300 -0.173 0.000 0.985 23 D CA 0.345 54.274 54.000 -0.117 0.000 0.879 23 D CB 0.053 40.801 40.800 -0.087 0.000 0.919 23 D HN 0.622 nan 8.370 nan 0.000 0.526 24 K N -0.130 120.108 120.400 -0.270 0.000 2.044 24 K HA -0.071 4.249 4.320 0.000 0.000 0.204 24 K C 1.278 177.554 176.600 -0.540 0.000 1.049 24 K CA 0.853 56.859 56.287 -0.468 0.000 0.945 24 K CB -0.164 31.940 32.500 -0.660 0.000 0.724 24 K HN 0.169 nan 8.250 nan 0.000 0.440 25 W N 0.150 121.355 121.300 -0.158 0.000 2.942 25 W HA 0.293 4.953 4.660 0.000 0.000 0.263 25 W C 0.613 177.083 176.519 -0.081 0.000 1.296 25 W CA 0.188 57.469 57.345 -0.108 0.000 1.504 25 W CB 0.422 29.826 29.460 -0.094 0.000 1.096 25 W HN 0.324 nan 8.180 nan 0.000 0.639 26 G N 1.610 110.448 108.800 0.063 0.000 2.324 26 G HA2 -0.117 3.843 3.960 0.000 0.000 0.292 26 G HA3 -0.117 3.843 3.960 0.000 0.000 0.292 26 G C -0.763 174.216 174.900 0.133 0.000 1.079 26 G CA 0.020 45.173 45.100 0.087 0.000 1.026 26 G HN 0.096 nan 8.290 nan 0.000 0.506 27 V N -0.476 119.496 119.914 0.095 0.000 2.971 27 V HA 0.824 4.944 4.120 0.000 0.000 0.309 27 V C 0.075 176.269 176.094 0.167 0.000 1.130 27 V CA -0.547 61.856 62.300 0.171 0.000 0.964 27 V CB 2.540 34.515 31.823 0.253 0.000 1.029 27 V HN 0.432 nan 8.190 nan 0.000 0.427 28 T N 3.396 118.114 114.554 0.274 0.000 2.840 28 T HA 0.423 4.773 4.350 0.000 0.000 0.287 28 T C -0.751 174.080 174.700 0.218 0.000 0.991 28 T CA -0.414 61.821 62.100 0.224 0.000 0.964 28 T CB 1.294 70.287 68.868 0.209 0.000 0.954 28 T HN 0.650 nan 8.240 nan 0.000 0.438 29 Q N 2.898 122.766 119.800 0.114 0.000 2.340 29 Q HA 0.355 4.695 4.340 0.000 0.000 0.259 29 Q C -0.519 175.493 176.000 0.019 0.000 0.964 29 Q CA -0.370 55.378 55.803 -0.092 0.000 0.900 29 Q CB 1.159 29.714 28.738 -0.306 0.000 1.228 29 Q HN 0.579 nan 8.270 nan 0.000 0.449 30 N N 3.555 122.278 118.700 0.039 0.000 2.558 30 N HA 0.306 5.046 4.740 0.000 0.000 0.242 30 N C -1.042 174.423 175.510 -0.074 0.000 0.979 30 N CA -0.325 52.733 53.050 0.012 0.000 0.931 30 N CB 0.968 39.474 38.487 0.032 0.000 1.122 30 N HN 0.310 nan 8.380 nan 0.000 0.508 31 I N 1.704 122.169 120.570 -0.175 0.000 2.412 31 I HA 0.282 4.452 4.170 0.000 0.000 0.296 31 I C 0.158 175.969 176.117 -0.511 0.000 0.987 31 I CA -0.568 60.460 61.300 -0.454 0.000 1.180 31 I CB 1.491 38.988 38.000 -0.838 0.000 1.340 31 I HN 0.383 nan 8.210 nan 0.000 0.455 32 Q N 4.992 124.451 119.800 -0.568 0.000 2.322 32 Q HA 0.531 4.871 4.340 0.000 0.000 0.265 32 Q C -1.586 174.046 176.000 -0.615 0.000 0.985 32 Q CA -0.415 55.157 55.803 -0.385 0.000 0.849 32 Q CB 2.203 30.827 28.738 -0.190 0.000 1.274 32 Q HN 0.388 nan 8.270 nan 0.000 0.449 33 F N 1.789 121.602 119.950 -0.229 0.000 2.347 33 F HA 0.304 4.831 4.527 0.000 0.000 0.366 33 F C -0.213 175.347 175.800 -0.401 0.000 1.107 33 F CA -0.931 56.829 58.000 -0.401 0.000 1.058 33 F CB 1.252 39.978 39.000 -0.457 0.000 1.236 33 F HN 0.285 nan 8.300 nan 0.000 0.456 34 D N 4.112 124.359 120.400 -0.255 0.000 2.392 34 D HA 0.249 4.889 4.640 0.000 0.000 0.228 34 D C -0.668 175.470 176.300 -0.270 0.000 1.074 34 D CA -0.222 53.676 54.000 -0.169 0.000 0.838 34 D CB 1.003 41.798 40.800 -0.010 0.000 1.067 34 D HN 0.144 nan 8.370 nan 0.000 0.511 35 F N 1.105 120.979 119.950 -0.127 0.000 2.424 35 F HA 0.210 4.737 4.527 0.000 0.000 0.356 35 F C 0.767 176.472 175.800 -0.158 0.000 1.110 35 F CA -0.845 57.077 58.000 -0.129 0.000 1.161 35 F CB 0.996 39.774 39.000 -0.370 0.000 1.115 35 F HN -0.026 nan 8.300 nan 0.000 0.507 36 V N 5.150 125.109 119.914 0.076 0.000 2.408 36 V HA 0.185 4.306 4.120 0.000 0.000 0.267 36 V C 0.021 176.154 176.094 0.066 0.000 1.047 36 V CA -0.777 61.482 62.300 -0.068 0.000 0.937 36 V CB 0.520 32.195 31.823 -0.246 0.000 0.999 36 V HN 0.461 nan 8.190 nan 0.000 0.472 37 K N 3.905 124.329 120.400 0.040 0.000 2.296 37 K HA 0.432 4.752 4.320 0.000 0.000 0.257 37 K C -0.761 175.905 176.600 0.109 0.000 1.088 37 K CA -0.295 56.055 56.287 0.106 0.000 0.980 37 K CB 1.015 33.577 32.500 0.102 0.000 1.430 37 K HN 0.662 nan 8.250 nan 0.000 0.441 38 D N 1.707 122.204 120.400 0.161 0.000 2.620 38 D HA 0.230 4.870 4.640 0.000 0.000 0.252 38 D C 0.834 177.243 176.300 0.181 0.000 1.207 38 D CA -0.336 53.776 54.000 0.188 0.000 0.884 38 D CB 1.386 42.356 40.800 0.283 0.000 1.262 38 D HN 0.272 nan 8.370 nan 0.000 0.552 39 K N 2.592 123.069 120.400 0.128 0.000 2.209 39 K HA -0.108 4.212 4.320 0.000 0.000 0.204 39 K C 1.900 178.568 176.600 0.114 0.000 1.048 39 K CA 2.107 58.455 56.287 0.101 0.000 0.940 39 K CB -1.025 31.519 32.500 0.073 0.000 0.729 39 K HN 0.522 nan 8.250 nan 0.000 0.451 40 K N -0.470 120.011 120.400 0.135 0.000 2.486 40 K HA 0.097 4.417 4.320 0.000 0.000 0.194 40 K C 0.489 177.219 176.600 0.216 0.000 1.033 40 K CA 0.638 57.004 56.287 0.132 0.000 1.004 40 K CB -0.430 32.125 32.500 0.092 0.000 0.798 40 K HN 0.619 nan 8.250 nan 0.000 0.495 41 Y N 2.237 122.589 120.300 0.087 0.000 2.342 41 Y HA 0.228 4.778 4.550 0.000 0.000 0.338 41 Y C 0.900 176.848 175.900 0.081 0.000 0.965 41 Y CA -2.105 56.057 58.100 0.104 0.000 1.159 41 Y CB 0.647 39.210 38.460 0.173 0.000 1.157 41 Y HN 0.418 nan 8.280 nan 0.000 0.486 42 N N 3.414 122.127 118.700 0.023 0.000 2.626 42 N HA -0.017 4.723 4.740 0.000 0.000 0.193 42 N C -0.601 174.705 175.510 -0.339 0.000 1.213 42 N CA 0.267 53.243 53.050 -0.125 0.000 0.914 42 N CB 0.252 38.720 38.487 -0.031 0.000 0.994 42 N HN 0.382 nan 8.380 nan 0.000 0.447 43 K N -0.034 119.902 120.400 -0.772 0.000 2.482 43 K HA 0.264 4.584 4.320 0.000 0.000 0.257 43 K C -1.448 174.810 176.600 -0.569 0.000 0.969 43 K CA -0.896 54.981 56.287 -0.682 0.000 0.842 43 K CB 1.682 33.774 32.500 -0.679 0.000 1.359 43 K HN -0.066 nan 8.250 nan 0.000 0.441 44 D N 0.824 121.044 120.400 -0.300 0.000 2.339 44 D HA 0.414 5.054 4.640 0.000 0.000 0.245 44 D C -0.783 175.542 176.300 0.041 0.000 1.115 44 D CA 0.116 54.074 54.000 -0.071 0.000 0.917 44 D CB 1.578 42.290 40.800 -0.146 0.000 1.192 44 D HN 0.557 nan 8.370 nan 0.000 0.428 45 A N 1.467 124.476 122.820 0.316 0.000 2.422 45 A HA 0.583 4.903 4.320 0.000 0.000 0.302 45 A C -1.546 176.293 177.584 0.425 0.000 1.041 45 A CA -0.643 51.638 52.037 0.407 0.000 0.708 45 A CB 1.364 20.708 19.000 0.573 0.000 1.257 45 A HN 0.365 nan 8.150 nan 0.000 0.414 46 L N 2.906 124.331 121.223 0.336 0.000 2.406 46 L HA 0.703 5.043 4.340 0.000 0.000 0.272 46 L C -1.419 175.420 176.870 -0.052 0.000 0.980 46 L CA -0.231 54.658 54.840 0.082 0.000 0.831 46 L CB 1.298 43.398 42.059 0.068 0.000 1.253 46 L HN 0.600 nan 8.230 nan 0.000 0.406 47 I N 6.192 126.693 120.570 -0.115 0.000 2.312 47 I HA 0.299 4.469 4.170 0.000 0.000 0.290 47 I C -0.790 175.208 176.117 -0.200 0.000 1.008 47 I CA -0.668 60.574 61.300 -0.097 0.000 1.226 47 I CB 1.287 39.298 38.000 0.019 0.000 1.371 47 I HN 0.345 nan 8.210 nan 0.000 0.468 48 L N 7.065 128.151 121.223 -0.228 0.000 2.257 48 L HA 0.370 4.710 4.340 0.000 0.000 0.290 48 L C 0.093 176.825 176.870 -0.230 0.000 1.044 48 L CA -0.175 54.459 54.840 -0.343 0.000 0.810 48 L CB 0.887 42.729 42.059 -0.361 0.000 1.193 48 L HN 0.594 nan 8.230 nan 0.000 0.425 49 K N 4.875 125.110 120.400 -0.275 0.000 2.316 49 K HA 0.469 4.789 4.320 0.000 0.000 0.267 49 K C -0.682 175.808 176.600 -0.183 0.000 1.025 49 K CA -0.452 55.733 56.287 -0.171 0.000 0.896 49 K CB 0.772 33.187 32.500 -0.142 0.000 1.124 49 K HN 0.532 nan 8.250 nan 0.000 0.451 50 M N 4.283 123.837 119.600 -0.076 0.000 2.111 50 M HA 0.197 4.677 4.480 0.000 0.000 0.351 50 M C -0.263 176.087 176.300 0.083 0.000 1.214 50 M CA -0.086 55.229 55.300 0.024 0.000 1.120 50 M CB 1.300 33.984 32.600 0.140 0.000 1.443 50 M HN 0.489 nan 8.290 nan 0.000 0.429 51 Q N 0.951 120.793 119.800 0.069 0.000 2.962 51 Q HA 0.922 5.262 4.340 0.000 0.000 0.282 51 Q C 0.251 176.350 176.000 0.165 0.000 1.058 51 Q CA -0.750 55.077 55.803 0.041 0.000 0.854 51 Q CB 2.603 31.323 28.738 -0.029 0.000 1.441 51 Q HN 0.855 nan 8.270 nan 0.000 0.497 52 G N 0.086 108.947 108.800 0.102 0.000 2.240 52 G HA2 0.070 4.030 3.960 0.000 0.000 0.199 52 G HA3 0.070 4.030 3.960 0.000 0.000 0.199 52 G C -2.147 172.881 174.900 0.213 0.000 1.342 52 G CA -0.450 44.769 45.100 0.200 0.000 1.145 52 G HN 0.496 nan 8.290 nan 0.000 0.477 53 F N 0.195 120.195 119.950 0.083 0.000 2.635 53 F HA 0.753 5.280 4.527 0.000 0.000 0.314 53 F C -1.454 174.412 175.800 0.110 0.000 1.119 53 F CA -1.050 56.957 58.000 0.011 0.000 1.000 53 F CB 1.404 40.412 39.000 0.013 0.000 1.278 53 F HN 0.498 nan 8.300 nan 0.000 0.446 54 I N 5.442 125.571 120.570 -0.734 0.000 2.420 54 I HA 0.231 4.401 4.170 0.000 0.000 0.282 54 I C -0.222 175.401 176.117 -0.824 0.000 1.019 54 I CA -0.822 60.220 61.300 -0.431 0.000 1.130 54 I CB 1.199 39.202 38.000 0.005 0.000 1.262 54 I HN 0.539 nan 8.210 nan 0.000 0.454 55 N N 3.397 121.732 118.700 -0.609 0.000 2.407 55 N HA -0.062 4.678 4.740 0.000 0.000 0.250 55 N C 1.257 176.764 175.510 -0.005 0.000 1.236 55 N CA 0.484 53.395 53.050 -0.232 0.000 0.879 55 N CB 1.206 39.784 38.487 0.153 0.000 1.088 55 N HN 0.724 nan 8.380 nan 0.000 0.450 56 S N 2.705 118.462 115.700 0.096 0.000 2.428 56 S HA -0.062 4.408 4.470 0.000 0.000 0.230 56 S C 0.484 175.128 174.600 0.074 0.000 1.014 56 S CA 0.545 58.835 58.200 0.150 0.000 0.957 56 S CB -0.042 63.268 63.200 0.183 0.000 0.784 56 S HN 0.679 nan 8.310 nan 0.000 0.499 57 K N 1.110 121.555 120.400 0.075 0.000 3.088 57 K HA -0.115 4.205 4.320 0.000 0.000 0.273 57 K C -0.380 176.215 176.600 -0.007 0.000 1.111 57 K CA 1.032 57.337 56.287 0.029 0.000 0.803 57 K CB -3.121 29.376 32.500 -0.005 0.000 1.226 57 K HN 0.592 nan 8.250 nan 0.000 0.485 58 T N 2.181 116.742 114.554 0.012 0.000 2.853 58 T HA 0.221 4.571 4.350 0.000 0.000 0.298 58 T C 0.781 175.381 174.700 -0.168 0.000 0.978 58 T CA 0.697 62.748 62.100 -0.081 0.000 1.152 58 T CB 0.700 69.535 68.868 -0.054 0.000 0.914 58 T HN 0.409 nan 8.240 nan 0.000 0.539 59 T N 1.433 115.813 114.554 -0.290 0.000 2.900 59 T HA 0.650 5.000 4.350 0.000 0.000 0.295 59 T C -1.376 173.116 174.700 -0.348 0.000 1.044 59 T CA -0.897 61.092 62.100 -0.186 0.000 0.995 59 T CB 1.001 69.857 68.868 -0.021 0.000 1.072 59 T HN 0.397 nan 8.240 nan 0.000 0.473 60 Y N 2.022 122.381 120.300 0.097 0.000 2.364 60 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 60 Y C -0.318 175.684 175.900 0.170 0.000 0.975 60 Y CA -0.968 57.146 58.100 0.024 0.000 1.089 60 Y CB 1.540 40.001 38.460 0.001 0.000 1.192 60 Y HN 0.912 nan 8.280 nan 0.000 0.454 61 Y N -0.790 119.603 120.300 0.155 0.000 2.638 61 Y HA 0.566 5.116 4.550 0.000 0.000 0.335 61 Y C -1.191 174.789 175.900 0.134 0.000 1.155 61 Y CA -1.720 56.451 58.100 0.117 0.000 1.046 61 Y CB 0.865 39.366 38.460 0.068 0.000 1.303 61 Y HN 0.384 nan 8.280 nan 0.000 0.460 62 N N 0.766 119.589 118.700 0.206 0.000 2.508 62 N HA 0.066 4.806 4.740 0.000 0.000 0.264 62 N C -1.520 174.130 175.510 0.234 0.000 1.216 62 N CA -0.229 52.895 53.050 0.124 0.000 0.943 62 N CB 0.319 38.857 38.487 0.085 0.000 1.113 62 N HN 0.749 nan 8.380 nan 0.000 0.447 63 Y N 3.486 123.823 120.300 0.060 0.000 2.383 63 Y HA 0.131 4.681 4.550 0.000 0.000 0.344 63 Y C 0.610 176.550 175.900 0.067 0.000 0.986 63 Y CA -0.309 57.852 58.100 0.101 0.000 1.175 63 Y CB 0.115 38.596 38.460 0.036 0.000 1.152 63 Y HN 0.440 nan 8.280 nan 0.000 0.511 64 K N 2.237 122.349 120.400 -0.479 0.000 2.004 64 K HA -0.357 3.964 4.320 0.000 0.000 0.116 64 K C -0.119 176.401 176.600 -0.134 0.000 1.340 64 K CA 1.701 57.762 56.287 -0.377 0.000 0.509 64 K CB -1.018 31.129 32.500 -0.588 0.000 0.538 64 K HN 0.835 nan 8.250 nan 0.000 0.955 65 N N 1.888 120.536 118.700 -0.087 0.000 2.273 65 N HA 0.037 4.777 4.740 0.000 0.000 0.231 65 N C 0.034 175.564 175.510 0.034 0.000 1.134 65 N CA 0.571 53.613 53.050 -0.013 0.000 0.856 65 N CB 0.242 38.725 38.487 -0.008 0.000 1.068 65 N HN 0.665 nan 8.380 nan 0.000 0.510 66 T N -1.490 113.096 114.554 0.053 0.000 2.770 66 T HA 0.254 4.604 4.350 0.000 0.000 0.281 66 T C 0.755 175.516 174.700 0.103 0.000 0.981 66 T CA -0.322 61.849 62.100 0.118 0.000 0.955 66 T CB 1.408 70.336 68.868 0.099 0.000 1.060 66 T HN 0.195 nan 8.240 nan 0.000 0.531 67 D N -2.556 117.946 120.400 0.169 0.000 2.514 67 D HA 0.001 4.641 4.640 0.000 0.000 0.225 67 D C 1.153 177.551 176.300 0.164 0.000 1.159 67 D CA -0.350 53.723 54.000 0.123 0.000 0.823 67 D CB -0.120 40.758 40.800 0.130 0.000 1.097 67 D HN 0.769 nan 8.370 nan 0.000 0.519 68 H N 0.405 119.531 119.070 0.093 0.000 2.755 68 H HA 0.372 4.928 4.556 0.000 0.000 0.273 68 H C -0.249 175.204 175.328 0.209 0.000 1.055 68 H CA -0.405 55.736 56.048 0.155 0.000 1.191 68 H CB 0.360 30.178 29.762 0.095 0.000 1.536 68 H HN 0.154 nan 8.280 nan 0.000 0.529 69 I N 2.319 122.747 120.570 -0.237 0.000 2.439 69 I HA 0.317 4.487 4.170 0.000 0.000 0.285 69 I C -0.705 175.409 176.117 -0.006 0.000 1.021 69 I CA -0.555 60.665 61.300 -0.133 0.000 1.091 69 I CB 1.837 39.671 38.000 -0.278 0.000 1.242 69 I HN -0.045 nan 8.210 nan 0.000 0.439 70 K N 4.325 124.738 120.400 0.021 0.000 2.350 70 K HA 0.930 5.250 4.320 0.000 0.000 0.241 70 K C -0.890 175.857 176.600 0.245 0.000 0.994 70 K CA -0.846 55.444 56.287 0.005 0.000 0.839 70 K CB 2.849 35.144 32.500 -0.342 0.000 1.244 70 K HN 0.596 nan 8.250 nan 0.000 0.443 71 A N 1.302 124.133 122.820 0.018 0.000 2.430 71 A HA 0.776 5.096 4.320 0.000 0.000 0.300 71 A C -1.416 175.823 177.584 -0.574 0.000 1.124 71 A CA -0.778 51.119 52.037 -0.234 0.000 0.766 71 A CB 1.616 20.185 19.000 -0.718 0.000 1.328 71 A HN 0.747 nan 8.150 nan 0.000 0.424 72 M N 1.930 121.114 119.600 -0.694 0.000 2.124 72 M HA 0.421 4.901 4.480 0.000 0.000 0.280 72 M C -0.906 175.252 176.300 -0.238 0.000 0.954 72 M CA -0.332 54.475 55.300 -0.821 0.000 0.958 72 M CB 1.146 32.894 32.600 -1.420 0.000 1.611 72 M HN 0.795 nan 8.290 nan 0.000 0.449 73 R N 6.736 127.162 120.500 -0.124 0.000 2.229 73 R HA 0.508 4.848 4.340 0.000 0.000 0.328 73 R C -1.753 174.570 176.300 0.038 0.000 1.009 73 R CA -0.256 55.862 56.100 0.030 0.000 0.864 73 R CB 0.876 31.219 30.300 0.071 0.000 1.085 73 R HN 0.807 nan 8.270 nan 0.000 0.453 74 W N 3.727 124.969 121.300 -0.095 0.000 3.029 74 W HA 0.462 5.123 4.660 0.000 0.000 0.339 74 W C -2.995 173.531 176.519 0.011 0.000 1.198 74 W CA -2.972 54.330 57.345 -0.071 0.000 1.148 74 W CB 0.346 29.768 29.460 -0.063 0.000 1.451 74 W HN 0.354 nan 8.180 nan 0.000 0.564 75 P HA 0.030 nan 4.420 nan 0.000 0.271 75 P C 0.465 177.784 177.300 0.031 0.000 1.380 75 P CA 0.230 63.267 63.100 -0.104 0.000 0.992 75 P CB -0.152 31.324 31.700 -0.374 0.000 1.230 76 F N 3.538 123.262 119.950 -0.375 0.000 2.259 76 F HA -0.015 4.512 4.527 0.000 0.000 0.298 76 F C 0.910 176.721 175.800 0.018 0.000 1.088 76 F CA 1.078 58.908 58.000 -0.284 0.000 1.358 76 F CB 0.521 39.231 39.000 -0.482 0.000 1.040 76 F HN 0.275 nan 8.300 nan 0.000 0.505 77 Q N -0.612 119.134 119.800 -0.090 0.000 2.377 77 Q HA 0.270 4.610 4.340 0.000 0.000 0.279 77 Q C -2.072 173.790 176.000 -0.230 0.000 1.049 77 Q CA -0.815 54.937 55.803 -0.086 0.000 0.825 77 Q CB 1.641 30.417 28.738 0.064 0.000 1.401 77 Q HN 0.160 nan 8.270 nan 0.000 0.404 78 Y N 1.281 121.528 120.300 -0.088 0.000 2.387 78 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 78 Y C -0.140 175.696 175.900 -0.108 0.000 1.067 78 Y CA -0.645 57.372 58.100 -0.138 0.000 1.114 78 Y CB 1.707 39.976 38.460 -0.318 0.000 1.208 78 Y HN 0.512 nan 8.280 nan 0.000 0.458 79 N N 3.922 122.662 118.700 0.068 0.000 2.372 79 N HA 0.471 5.211 4.740 0.000 0.000 0.291 79 N C -1.413 174.078 175.510 -0.031 0.000 1.024 79 N CA -0.382 52.679 53.050 0.018 0.000 0.873 79 N CB 2.224 40.715 38.487 0.008 0.000 1.206 79 N HN 0.411 nan 8.380 nan 0.000 0.486 80 I N 0.973 121.502 120.570 -0.070 0.000 2.478 80 I HA 0.522 4.693 4.170 0.000 0.000 0.287 80 I C 0.342 176.509 176.117 0.082 0.000 1.042 80 I CA -0.555 60.657 61.300 -0.146 0.000 1.067 80 I CB 1.389 38.986 38.000 -0.672 0.000 1.233 80 I HN 0.500 nan 8.210 nan 0.000 0.431 81 G N 5.641 114.514 108.800 0.121 0.000 2.706 81 G HA2 0.683 4.643 3.960 0.000 0.000 0.297 81 G HA3 0.683 4.643 3.960 0.000 0.000 0.297 81 G C -2.210 172.770 174.900 0.132 0.000 1.403 81 G CA -0.461 44.697 45.100 0.096 0.000 0.954 81 G HN 0.391 nan 8.290 nan 0.000 0.500 82 L N 0.034 121.317 121.223 0.100 0.000 2.408 82 L HA 0.999 5.340 4.340 0.000 0.000 0.268 82 L C -0.222 176.718 176.870 0.117 0.000 0.986 82 L CA -0.430 54.494 54.840 0.140 0.000 0.820 82 L CB 1.556 43.714 42.059 0.164 0.000 1.303 82 L HN 1.043 nan 8.230 nan 0.000 0.411 83 K N 1.518 122.023 120.400 0.174 0.000 2.556 83 K HA 0.847 5.167 4.320 0.000 0.000 0.274 83 K C -1.101 175.623 176.600 0.207 0.000 0.966 83 K CA -0.121 56.258 56.287 0.154 0.000 0.865 83 K CB 1.577 34.125 32.500 0.080 0.000 1.444 83 K HN 0.817 nan 8.250 nan 0.000 0.433 84 T N -1.147 113.491 114.554 0.140 0.000 2.900 84 T HA 0.585 4.935 4.350 0.000 0.000 0.303 84 T C 0.740 175.434 174.700 -0.009 0.000 1.142 84 T CA 0.801 62.908 62.100 0.010 0.000 1.007 84 T CB 1.323 70.158 68.868 -0.055 0.000 1.156 84 T HN 1.176 nan 8.240 nan 0.000 0.490 85 N N 1.642 120.307 118.700 -0.059 0.000 2.322 85 N HA 0.158 4.898 4.740 0.000 0.000 0.181 85 N C 0.438 175.936 175.510 -0.019 0.000 1.088 85 N CA 0.131 53.165 53.050 -0.026 0.000 0.885 85 N CB -0.045 38.425 38.487 -0.030 0.000 1.013 85 N HN 0.750 nan 8.380 nan 0.000 0.472 86 D N 0.840 121.215 120.400 -0.043 0.000 2.451 86 D HA 0.072 4.712 4.640 0.000 0.000 0.254 86 D C -1.655 174.670 176.300 0.042 0.000 1.204 86 D CA -1.818 52.186 54.000 0.007 0.000 0.896 86 D CB 1.387 42.201 40.800 0.022 0.000 1.136 86 D HN 0.171 nan 8.370 nan 0.000 0.499 87 P HA -0.043 nan 4.420 nan 0.000 0.225 87 P C 0.549 177.869 177.300 0.032 0.000 1.148 87 P CA 0.592 63.711 63.100 0.032 0.000 0.779 87 P CB 0.295 32.007 31.700 0.020 0.000 0.780 88 N N -1.079 117.651 118.700 0.051 0.000 2.398 88 N HA 0.033 4.773 4.740 0.000 0.000 0.188 88 N C 0.024 175.561 175.510 0.045 0.000 1.122 88 N CA 0.390 53.445 53.050 0.009 0.000 0.866 88 N CB 0.396 38.873 38.487 -0.018 0.000 0.970 88 N HN 0.077 nan 8.380 nan 0.000 0.462 89 V N 1.311 121.302 119.914 0.129 0.000 2.483 89 V HA 0.287 4.407 4.120 0.000 0.000 0.295 89 V C -0.588 175.596 176.094 0.151 0.000 1.035 89 V CA -0.682 61.732 62.300 0.190 0.000 0.896 89 V CB 2.164 34.175 31.823 0.313 0.000 0.986 89 V HN -0.086 nan 8.190 nan 0.000 0.447 90 D N 2.786 123.274 120.400 0.147 0.000 2.649 90 D HA 0.428 5.068 4.640 0.000 0.000 0.249 90 D C -0.702 175.684 176.300 0.143 0.000 1.112 90 D CA -0.406 53.666 54.000 0.121 0.000 0.850 90 D CB 2.333 43.181 40.800 0.080 0.000 1.399 90 D HN 0.390 nan 8.370 nan 0.000 0.503 91 L N 3.534 124.838 121.223 0.135 0.000 2.315 91 L HA 0.291 4.631 4.340 0.000 0.000 0.283 91 L C 0.957 177.887 176.870 0.101 0.000 1.089 91 L CA 0.248 55.166 54.840 0.131 0.000 0.833 91 L CB 0.161 42.296 42.059 0.127 0.000 1.170 91 L HN 0.521 nan 8.230 nan 0.000 0.442 92 I N 1.242 121.842 120.570 0.050 0.000 3.708 92 I HA 0.389 4.559 4.170 0.000 0.000 0.302 92 I C -0.113 175.977 176.117 -0.044 0.000 1.255 92 I CA -0.088 61.215 61.300 0.005 0.000 1.362 92 I CB -0.057 37.925 38.000 -0.029 0.000 1.100 92 I HN 0.721 nan 8.210 nan 0.000 0.434 93 N N 0.559 119.228 118.700 -0.051 0.000 3.046 93 N HA 0.519 5.259 4.740 0.000 0.000 0.243 93 N C -1.253 174.274 175.510 0.029 0.000 1.452 93 N CA -0.711 52.257 53.050 -0.138 0.000 0.882 93 N CB 1.189 39.560 38.487 -0.192 0.000 1.425 93 N HN 0.252 nan 8.380 nan 0.000 0.517 94 Y N -1.955 118.392 120.300 0.078 0.000 2.521 94 Y HA 0.680 5.231 4.550 0.000 0.000 0.328 94 Y C -2.190 173.892 175.900 0.305 0.000 1.151 94 Y CA -1.280 56.956 58.100 0.226 0.000 1.054 94 Y CB 1.093 39.694 38.460 0.235 0.000 1.338 94 Y HN 0.577 nan 8.280 nan 0.000 0.453 95 L N 4.178 125.703 121.223 0.502 0.000 2.386 95 L HA 0.665 5.005 4.340 0.000 0.000 0.271 95 L C -2.674 174.367 176.870 0.284 0.000 0.993 95 L CA -2.196 52.836 54.840 0.319 0.000 0.819 95 L CB 3.065 45.172 42.059 0.080 0.000 1.294 95 L HN 0.431 nan 8.230 nan 0.000 0.414 96 P HA 0.206 nan 4.420 nan 0.000 0.279 96 P C -0.129 177.511 177.300 0.567 0.000 1.239 96 P CA -0.304 62.973 63.100 0.294 0.000 0.789 96 P CB 1.540 33.339 31.700 0.165 0.000 0.933 97 K N 2.843 123.439 120.400 0.327 0.000 2.166 97 K HA 0.035 4.355 4.320 0.000 0.000 0.201 97 K C 0.936 177.716 176.600 0.301 0.000 1.052 97 K CA 1.105 57.580 56.287 0.313 0.000 0.969 97 K CB -0.947 31.551 32.500 -0.004 0.000 0.761 97 K HN 0.625 nan 8.250 nan 0.000 0.459 98 N N -0.174 118.650 118.700 0.207 0.000 2.459 98 N HA 0.235 4.975 4.740 0.000 0.000 0.288 98 N C -0.902 174.715 175.510 0.177 0.000 1.186 98 N CA -0.770 52.380 53.050 0.166 0.000 0.917 98 N CB 1.627 40.175 38.487 0.101 0.000 1.219 98 N HN 0.309 nan 8.380 nan 0.000 0.525 99 K N 1.450 121.939 120.400 0.148 0.000 2.472 99 K HA 0.122 4.442 4.320 0.000 0.000 0.280 99 K C -0.999 175.668 176.600 0.111 0.000 1.028 99 K CA 0.424 56.795 56.287 0.140 0.000 1.045 99 K CB 0.127 32.692 32.500 0.108 0.000 0.902 99 K HN 0.546 nan 8.250 nan 0.000 0.478 100 I N 3.898 124.538 120.570 0.116 0.000 2.656 100 I HA 0.159 4.329 4.170 0.000 0.000 0.292 100 I C -0.905 175.251 176.117 0.064 0.000 1.144 100 I CA -0.522 60.821 61.300 0.071 0.000 1.038 100 I CB 1.767 39.797 38.000 0.049 0.000 1.244 100 I HN 0.860 nan 8.210 nan 0.000 0.420 101 D N 3.598 124.017 120.400 0.033 0.000 2.479 101 D HA 0.076 4.716 4.640 0.000 0.000 0.218 101 D C 0.241 176.540 176.300 -0.001 0.000 1.177 101 D CA -0.055 53.959 54.000 0.023 0.000 0.830 101 D CB 0.180 40.989 40.800 0.014 0.000 1.014 101 D HN 0.370 nan 8.370 nan 0.000 0.503 102 S N -0.439 115.250 115.700 -0.018 0.000 2.572 102 S HA 0.142 4.612 4.470 0.000 0.000 0.279 102 S C 1.591 176.166 174.600 -0.041 0.000 1.341 102 S CA -0.606 57.572 58.200 -0.036 0.000 1.043 102 S CB 1.774 64.940 63.200 -0.056 0.000 0.887 102 S HN -0.058 nan 8.310 nan 0.000 0.516 103 V N 1.502 121.397 119.914 -0.033 0.000 2.324 103 V HA -0.149 3.971 4.120 0.000 0.000 0.250 103 V C 1.455 177.522 176.094 -0.046 0.000 1.060 103 V CA 2.088 64.375 62.300 -0.021 0.000 1.042 103 V CB -1.033 30.781 31.823 -0.015 0.000 0.650 103 V HN 0.992 nan 8.190 nan 0.000 0.450 104 N N -0.355 118.292 118.700 -0.089 0.000 2.314 104 N HA 0.316 5.056 4.740 0.000 0.000 0.304 104 N C -1.462 173.895 175.510 -0.256 0.000 1.073 104 N CA -0.258 52.699 53.050 -0.155 0.000 0.822 104 N CB 2.474 40.890 38.487 -0.118 0.000 1.280 104 N HN 0.007 nan 8.380 nan 0.000 0.489 105 V N 2.513 122.145 119.914 -0.469 0.000 2.349 105 V HA 0.370 4.490 4.120 0.000 0.000 0.284 105 V C -0.411 175.382 176.094 -0.502 0.000 1.014 105 V CA -0.647 61.299 62.300 -0.590 0.000 0.826 105 V CB 0.846 31.986 31.823 -1.139 0.000 1.009 105 V HN 0.760 nan 8.190 nan 0.000 0.431 106 S N 4.581 120.101 115.700 -0.299 0.000 2.647 106 S HA 0.820 5.290 4.470 0.000 0.000 0.300 106 S C -0.996 173.504 174.600 -0.166 0.000 1.129 106 S CA -0.771 57.296 58.200 -0.222 0.000 1.029 106 S CB 1.849 64.953 63.200 -0.159 0.000 1.007 106 S HN 0.647 nan 8.310 nan 0.000 0.484 107 Q N 1.121 120.828 119.800 -0.156 0.000 2.501 107 Q HA 0.673 5.013 4.340 0.000 0.000 0.288 107 Q C -1.236 174.701 176.000 -0.104 0.000 1.051 107 Q CA -0.948 54.788 55.803 -0.111 0.000 0.788 107 Q CB 2.660 31.337 28.738 -0.102 0.000 1.469 107 Q HN 0.729 nan 8.270 nan 0.000 0.416 108 T N 1.420 115.921 114.554 -0.090 0.000 2.876 108 T HA 0.443 4.793 4.350 0.000 0.000 0.289 108 T C -1.523 173.086 174.700 -0.151 0.000 1.014 108 T CA -0.605 61.426 62.100 -0.116 0.000 0.986 108 T CB 1.025 69.838 68.868 -0.092 0.000 1.021 108 T HN 0.288 nan 8.240 nan 0.000 0.458 109 L N 3.207 124.320 121.223 -0.183 0.000 2.298 109 L HA 0.762 5.103 4.340 0.000 0.000 0.284 109 L C 0.052 176.719 176.870 -0.339 0.000 1.013 109 L CA -0.157 54.579 54.840 -0.174 0.000 0.824 109 L CB 0.529 42.553 42.059 -0.059 0.000 1.221 109 L HN 0.822 nan 8.230 nan 0.000 0.418 110 G N 3.944 112.366 108.800 -0.630 0.000 2.417 110 G HA2 0.461 4.421 3.960 0.000 0.000 0.334 110 G HA3 0.461 4.421 3.960 0.000 0.000 0.334 110 G C -2.153 172.512 174.900 -0.392 0.000 1.150 110 G CA -0.356 44.033 45.100 -1.185 0.000 0.923 110 G HN 0.621 nan 8.290 nan 0.000 0.485 111 Y N 1.339 121.486 120.300 -0.256 0.000 2.421 111 Y HA 0.530 5.080 4.550 0.000 0.000 0.339 111 Y C -0.917 174.960 175.900 -0.037 0.000 0.996 111 Y CA -1.226 56.754 58.100 -0.201 0.000 1.046 111 Y CB 1.925 40.275 38.460 -0.182 0.000 1.226 111 Y HN 0.446 nan 8.280 nan 0.000 0.445 112 N N 6.052 124.197 118.700 -0.926 0.000 2.258 112 N HA 0.367 5.107 4.740 0.000 0.000 0.299 112 N C -0.914 174.048 175.510 -0.913 0.000 1.047 112 N CA -0.519 52.173 53.050 -0.596 0.000 0.814 112 N CB 2.164 40.498 38.487 -0.255 0.000 1.413 112 N HN 0.576 nan 8.380 nan 0.000 0.478 113 I N 1.150 121.463 120.570 -0.428 0.000 3.076 113 I HA -0.112 4.058 4.170 0.000 0.000 0.321 113 I C 1.638 177.606 176.117 -0.249 0.000 1.216 113 I CA 1.352 62.524 61.300 -0.214 0.000 1.460 113 I CB -1.036 36.934 38.000 -0.050 0.000 1.313 113 I HN 0.904 nan 8.210 nan 0.000 0.546 114 G N 4.119 112.834 108.800 -0.142 0.000 2.168 114 G HA2 0.053 4.013 3.960 0.000 0.000 0.197 114 G HA3 0.053 4.013 3.960 0.000 0.000 0.197 114 G C 0.803 175.573 174.900 -0.218 0.000 0.997 114 G CA -0.072 44.968 45.100 -0.100 0.000 0.658 114 G HN 1.774 nan 8.290 nan 0.000 0.513 115 G N -0.636 107.870 108.800 -0.489 0.000 2.212 115 G HA2 -0.228 3.732 3.960 0.000 0.000 0.255 115 G HA3 -0.228 3.732 3.960 0.000 0.000 0.255 115 G C -0.210 174.304 174.900 -0.643 0.000 1.062 115 G CA 0.324 44.820 45.100 -1.006 0.000 0.815 115 G HN 1.040 nan 8.290 nan 0.000 0.497 116 N N 0.102 118.336 118.700 -0.777 0.000 2.469 116 N HA 0.569 5.309 4.740 0.000 0.000 0.253 116 N C -0.755 174.427 175.510 -0.547 0.000 0.970 116 N CA -0.068 52.696 53.050 -0.478 0.000 0.940 116 N CB 0.860 39.139 38.487 -0.346 0.000 1.128 116 N HN 0.131 nan 8.380 nan 0.000 0.503 117 F N 0.851 120.758 119.950 -0.071 0.000 2.436 117 F HA 0.307 4.834 4.527 0.000 0.000 0.340 117 F C 0.885 176.662 175.800 -0.037 0.000 1.113 117 F CA -0.915 57.082 58.000 -0.004 0.000 1.022 117 F CB 1.319 40.348 39.000 0.050 0.000 1.128 117 F HN 0.233 nan 8.300 nan 0.000 0.466 118 N N 2.523 121.272 118.700 0.082 0.000 2.511 118 N HA 0.502 5.242 4.740 0.000 0.000 0.249 118 N C -0.692 174.805 175.510 -0.020 0.000 0.971 118 N CA 0.156 53.235 53.050 0.049 0.000 0.938 118 N CB 1.227 39.799 38.487 0.141 0.000 1.131 118 N HN 0.893 nan 8.380 nan 0.000 0.505 129 F N 1.096 121.033 119.950 -0.023 0.000 2.561 129 F HA 0.530 5.057 4.527 0.000 0.000 0.321 129 F C 1.164 176.977 175.800 0.023 0.000 1.065 129 F CA -1.077 56.913 58.000 -0.017 0.000 0.934 129 F CB 1.676 40.673 39.000 -0.004 0.000 1.215 129 F HN 0.392 nan 8.300 nan 0.000 0.471 130 N N 0.030 118.878 118.700 0.247 0.000 2.216 130 N HA -0.086 4.654 4.740 0.000 0.000 0.183 130 N C -0.972 174.738 175.510 0.334 0.000 1.017 130 N CA 1.083 54.265 53.050 0.220 0.000 0.861 130 N CB 0.032 38.633 38.487 0.190 0.000 0.986 130 N HN 0.530 nan 8.380 nan 0.000 0.428 131 Y N -0.564 119.861 120.300 0.208 0.000 2.571 131 Y HA 0.555 5.105 4.550 0.000 0.000 0.341 131 Y C -1.318 174.646 175.900 0.108 0.000 1.076 131 Y CA -1.454 56.737 58.100 0.152 0.000 1.029 131 Y CB 1.498 40.041 38.460 0.137 0.000 1.308 131 Y HN -0.045 nan 8.280 nan 0.000 0.461 132 S N 3.612 118.959 115.700 -0.589 0.000 2.579 132 S HA 0.817 5.287 4.470 0.000 0.000 0.272 132 S C -1.902 172.323 174.600 -0.626 0.000 1.141 132 S CA -0.959 56.961 58.200 -0.466 0.000 0.843 132 S CB 2.481 65.539 63.200 -0.237 0.000 1.122 132 S HN 0.597 nan 8.310 nan 0.000 0.468 133 K N 1.090 121.275 120.400 -0.357 0.000 2.513 133 K HA 0.697 5.017 4.320 0.000 0.000 0.251 133 K C -0.873 175.623 176.600 -0.173 0.000 0.939 133 K CA -0.102 56.033 56.287 -0.254 0.000 0.793 133 K CB 2.095 34.506 32.500 -0.149 0.000 1.241 133 K HN 1.023 nan 8.250 nan 0.000 0.431 134 T N 1.077 115.543 114.554 -0.147 0.000 2.932 134 T HA 0.790 5.140 4.350 0.000 0.000 0.289 134 T C 0.127 174.753 174.700 -0.124 0.000 1.039 134 T CA -0.949 61.074 62.100 -0.127 0.000 1.024 134 T CB 0.689 69.489 68.868 -0.114 0.000 1.090 134 T HN 0.533 nan 8.240 nan 0.000 0.496 135 I N -1.574 118.913 120.570 -0.139 0.000 2.846 135 I HA 0.884 5.054 4.170 0.000 0.000 0.307 135 I C -0.563 175.448 176.117 -0.178 0.000 1.053 135 I CA -0.962 60.240 61.300 -0.162 0.000 1.050 135 I CB 2.385 40.261 38.000 -0.206 0.000 1.239 135 I HN 0.757 nan 8.210 nan 0.000 0.439 136 S N 3.677 119.278 115.700 -0.166 0.000 2.599 136 S HA 0.605 5.075 4.470 0.000 0.000 0.269 136 S C -1.484 173.051 174.600 -0.109 0.000 1.135 136 S CA -0.538 57.552 58.200 -0.182 0.000 1.027 136 S CB 0.627 63.748 63.200 -0.132 0.000 1.129 136 S HN 0.883 nan 8.310 nan 0.000 0.458 137 Y N 1.833 122.003 120.300 -0.216 0.000 2.597 137 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 137 Y C -0.990 174.858 175.900 -0.086 0.000 1.097 137 Y CA -1.179 56.806 58.100 -0.192 0.000 1.037 137 Y CB 0.741 39.020 38.460 -0.302 0.000 1.305 137 Y HN 0.438 nan 8.280 nan 0.000 0.463 138 N N 1.719 120.540 118.700 0.201 0.000 2.417 138 N HA 0.307 5.047 4.740 0.000 0.000 0.300 138 N C -1.173 174.502 175.510 0.275 0.000 1.102 138 N CA -0.702 52.428 53.050 0.134 0.000 0.886 138 N CB 1.927 40.449 38.487 0.059 0.000 1.203 138 N HN 0.875 nan 8.380 nan 0.000 0.496 139 Q N -0.752 119.149 119.800 0.169 0.000 2.248 139 Q HA 0.144 4.484 4.340 0.000 0.000 0.324 139 Q C -0.513 175.547 176.000 0.101 0.000 0.867 139 Q CA -0.467 55.416 55.803 0.133 0.000 1.101 139 Q CB 0.379 29.245 28.738 0.212 0.000 1.328 139 Q HN 0.462 nan 8.270 nan 0.000 0.408 140 Q N 1.826 121.666 119.800 0.067 0.000 2.436 140 Q HA -0.162 4.178 4.340 0.000 0.000 0.326 140 Q C -0.377 175.669 176.000 0.077 0.000 1.079 140 Q CA 1.834 57.668 55.803 0.052 0.000 1.049 140 Q CB 0.014 28.782 28.738 0.049 0.000 1.047 140 Q HN 0.764 nan 8.270 nan 0.000 0.386 141 N N 1.018 119.669 118.700 -0.082 0.000 2.972 141 N HA -0.263 4.477 4.740 0.000 0.000 0.225 141 N C -1.176 174.093 175.510 -0.403 0.000 0.883 141 N CA 0.952 53.744 53.050 -0.430 0.000 1.010 141 N CB -0.779 37.247 38.487 -0.768 0.000 1.052 141 N HN 0.464 nan 8.380 nan 0.000 0.598 142 Y N 0.394 120.563 120.300 -0.217 0.000 2.596 142 Y HA 0.765 5.315 4.550 0.000 0.000 0.326 142 Y C 0.140 175.994 175.900 -0.077 0.000 1.167 142 Y CA -0.704 57.316 58.100 -0.134 0.000 1.246 142 Y CB 1.081 39.484 38.460 -0.096 0.000 1.347 142 Y HN 0.002 nan 8.280 nan 0.000 0.515 143 I N 0.297 120.926 120.570 0.098 0.000 2.656 143 I HA 0.428 4.599 4.170 0.000 0.000 0.292 143 I C -1.249 174.953 176.117 0.142 0.000 1.144 143 I CA -0.221 61.134 61.300 0.093 0.000 1.038 143 I CB 1.464 39.492 38.000 0.046 0.000 1.244 143 I HN 0.507 nan 8.210 nan 0.000 0.420 144 S N 5.872 121.686 115.700 0.189 0.000 2.525 144 S HA 0.605 5.075 4.470 0.000 0.000 0.290 144 S C -0.902 173.863 174.600 0.275 0.000 1.152 144 S CA -0.511 57.851 58.200 0.271 0.000 1.072 144 S CB 1.488 64.920 63.200 0.386 0.000 1.027 144 S HN 0.647 nan 8.310 nan 0.000 0.500 145 E N 1.363 121.759 120.200 0.328 0.000 2.422 145 E HA 0.235 4.585 4.350 0.000 0.000 0.289 145 E C -1.748 175.015 176.600 0.272 0.000 0.985 145 E CA -0.475 56.094 56.400 0.281 0.000 0.812 145 E CB 1.179 30.987 29.700 0.179 0.000 1.226 145 E HN 0.370 nan 8.360 nan 0.000 0.419 146 V N 4.422 124.448 119.914 0.187 0.000 2.479 146 V HA 0.008 4.128 4.120 0.000 0.000 0.281 146 V C 1.002 177.069 176.094 -0.045 0.000 1.031 146 V CA 0.801 63.051 62.300 -0.083 0.000 1.038 146 V CB 1.047 32.732 31.823 -0.230 0.000 0.981 146 V HN 0.754 nan 8.190 nan 0.000 0.478 147 E N 2.916 123.086 120.200 -0.049 0.000 2.299 147 E HA 0.035 4.385 4.350 0.000 0.000 0.193 147 E C 0.472 177.098 176.600 0.044 0.000 0.998 147 E CA 0.409 56.818 56.400 0.014 0.000 0.851 147 E CB 0.316 30.036 29.700 0.033 0.000 0.795 147 E HN 0.765 nan 8.360 nan 0.000 0.492 148 H N -0.144 118.820 119.070 -0.176 0.000 3.114 148 H HA 0.136 4.692 4.556 0.000 0.000 0.325 148 H C -1.915 173.253 175.328 -0.267 0.000 1.206 148 H CA -0.614 55.333 56.048 -0.168 0.000 1.316 148 H CB 1.409 31.099 29.762 -0.119 0.000 1.981 148 H HN 0.012 nan 8.280 nan 0.000 0.527 149 Q N 2.991 122.265 119.800 -0.876 0.000 2.527 149 Q HA 0.487 4.827 4.340 0.000 0.000 0.280 149 Q C -1.689 173.983 176.000 -0.547 0.000 0.977 149 Q CA -0.784 54.618 55.803 -0.669 0.000 0.837 149 Q CB 1.956 30.339 28.738 -0.592 0.000 1.454 149 Q HN 0.824 nan 8.270 nan 0.000 0.387 150 N N -0.846 117.668 118.700 -0.309 0.000 3.449 150 N HA 0.316 5.056 4.740 0.000 0.000 0.312 150 N C -0.211 175.272 175.510 -0.045 0.000 1.582 150 N CA -0.303 52.658 53.050 -0.148 0.000 0.850 150 N CB -0.004 38.417 38.487 -0.111 0.000 1.822 150 N HN 0.682 nan 8.380 nan 0.000 0.577 151 S N -1.665 114.035 115.700 0.001 0.000 2.507 151 S HA 0.031 4.501 4.470 0.000 0.000 0.235 151 S C 0.617 175.254 174.600 0.062 0.000 0.988 151 S CA 0.592 58.815 58.200 0.038 0.000 0.944 151 S CB -0.319 62.905 63.200 0.040 0.000 0.762 151 S HN 0.473 nan 8.310 nan 0.000 0.526 152 K N 0.888 121.321 120.400 0.054 0.000 2.402 152 K HA 0.298 4.618 4.320 0.000 0.000 0.203 152 K C 0.268 176.921 176.600 0.090 0.000 1.077 152 K CA 0.457 56.794 56.287 0.084 0.000 1.051 152 K CB 1.119 33.661 32.500 0.071 0.000 0.907 152 K HN 0.582 nan 8.250 nan 0.000 0.554 153 S N -1.098 114.628 115.700 0.044 0.000 2.611 153 S HA 0.587 5.057 4.470 0.000 0.000 0.268 153 S C -1.309 173.218 174.600 -0.122 0.000 1.156 153 S CA -0.829 57.384 58.200 0.021 0.000 0.817 153 S CB 2.270 65.520 63.200 0.084 0.000 1.122 153 S HN -0.127 nan 8.310 nan 0.000 0.466 154 V N -0.066 119.724 119.914 -0.207 0.000 2.891 154 V HA 0.894 5.014 4.120 0.000 0.000 0.304 154 V C -1.232 174.575 176.094 -0.479 0.000 1.171 154 V CA 0.711 62.691 62.300 -0.533 0.000 0.943 154 V CB 1.170 32.433 31.823 -0.933 0.000 1.037 154 V HN 1.745 nan 8.190 nan 0.000 0.427 155 Q N 6.412 125.926 119.800 -0.476 0.000 2.304 155 Q HA 0.632 4.972 4.340 0.000 0.000 0.270 155 Q C -1.289 174.531 176.000 -0.301 0.000 1.035 155 Q CA -0.563 55.078 55.803 -0.270 0.000 0.781 155 Q CB 1.936 30.619 28.738 -0.091 0.000 1.261 155 Q HN 0.900 nan 8.270 nan 0.000 0.444 156 W N 0.845 122.080 121.300 -0.109 0.000 2.516 156 W HA 0.775 5.435 4.660 0.000 0.000 0.343 156 W C 0.355 176.835 176.519 -0.066 0.000 1.094 156 W CA -0.776 56.525 57.345 -0.073 0.000 1.250 156 W CB 2.263 31.634 29.460 -0.149 0.000 1.308 156 W HN 1.000 nan 8.180 nan 0.000 0.588 157 G N 2.175 111.125 108.800 0.249 0.000 2.666 157 G HA2 0.624 4.584 3.960 0.000 0.000 0.303 157 G HA3 0.624 4.584 3.960 0.000 0.000 0.303 157 G C -1.805 173.185 174.900 0.151 0.000 1.412 157 G CA -0.599 44.591 45.100 0.149 0.000 0.979 157 G HN 0.219 nan 8.290 nan 0.000 0.507 158 I N 2.414 123.029 120.570 0.074 0.000 2.464 158 I HA 0.312 4.482 4.170 0.000 0.000 0.277 158 I C 0.256 176.458 176.117 0.142 0.000 1.040 158 I CA -0.661 60.661 61.300 0.036 0.000 1.153 158 I CB 1.375 39.187 38.000 -0.313 0.000 1.274 158 I HN 0.550 nan 8.210 nan 0.000 0.469 159 K N 3.821 124.274 120.400 0.087 0.000 2.238 159 K HA 0.940 5.260 4.320 0.000 0.000 0.239 159 K C -0.276 175.975 176.600 -0.583 0.000 0.987 159 K CA -1.018 55.148 56.287 -0.202 0.000 0.857 159 K CB 1.711 33.995 32.500 -0.360 0.000 1.154 159 K HN 0.326 nan 8.250 nan 0.000 0.439 160 A N 1.763 123.881 122.820 -1.171 0.000 2.537 160 A HA -0.042 4.278 4.320 0.000 0.000 0.260 160 A C 0.218 177.532 177.584 -0.450 0.000 1.082 160 A CA 0.058 51.482 52.037 -1.021 0.000 0.765 160 A CB -0.640 18.176 19.000 -0.307 0.000 1.019 160 A HN 0.927 nan 8.150 nan 0.000 0.507 161 N N 1.438 119.891 118.700 -0.413 0.000 2.660 161 N HA 0.119 4.859 4.740 0.000 0.000 0.231 161 N C 0.160 175.617 175.510 -0.089 0.000 1.022 161 N CA 1.134 54.078 53.050 -0.176 0.000 1.178 161 N CB 0.596 38.988 38.487 -0.159 0.000 1.536 161 N HN 0.574 nan 8.380 nan 0.000 0.582 162 S N -0.916 114.605 115.700 -0.298 0.000 2.547 162 S HA 0.630 5.101 4.470 0.000 0.000 0.281 162 S C -1.867 172.502 174.600 -0.385 0.000 1.118 162 S CA -0.646 57.470 58.200 -0.140 0.000 0.947 162 S CB 0.050 63.213 63.200 -0.061 0.000 1.053 162 S HN 0.149 nan 8.310 nan 0.000 0.482 163 F N 2.092 122.024 119.950 -0.031 0.000 2.546 163 F HA 0.732 5.259 4.527 0.000 0.000 0.320 163 F C 0.735 176.540 175.800 0.008 0.000 1.076 163 F CA -0.968 57.028 58.000 -0.005 0.000 0.928 163 F CB 1.510 40.484 39.000 -0.043 0.000 1.189 163 F HN 0.547 nan 8.300 nan 0.000 0.465 164 I N 1.380 122.064 120.570 0.190 0.000 2.330 164 I HA 0.853 5.023 4.170 0.000 0.000 0.286 164 I C 0.114 176.320 176.117 0.147 0.000 1.025 164 I CA 0.117 61.494 61.300 0.128 0.000 1.197 164 I CB -0.075 37.976 38.000 0.086 0.000 1.358 164 I HN 0.902 nan 8.210 nan 0.000 0.467 170 M N 2.046 121.703 119.600 0.095 0.000 2.446 170 M HA 0.506 4.986 4.480 0.000 0.000 0.294 170 M C 0.459 176.848 176.300 0.148 0.000 1.158 170 M CA -1.120 54.220 55.300 0.068 0.000 0.899 170 M CB 2.608 35.190 32.600 -0.029 0.000 1.687 170 M HN 0.980 nan 8.290 nan 0.000 0.455 171 S N 0.758 116.528 115.700 0.117 0.000 2.645 171 S HA 0.405 4.875 4.470 0.000 0.000 0.266 171 S C 1.142 175.854 174.600 0.187 0.000 1.258 171 S CA -0.113 58.192 58.200 0.176 0.000 0.990 171 S CB 1.111 64.408 63.200 0.162 0.000 0.967 171 S HN 0.930 nan 8.310 nan 0.000 0.556 172 G N -0.684 108.268 108.800 0.252 0.000 2.559 172 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 172 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 172 G C 1.043 175.994 174.900 0.084 0.000 1.126 172 G CA 0.303 45.537 45.100 0.224 0.000 0.778 172 G HN 0.888 nan 8.290 nan 0.000 0.543 173 H N -0.397 118.765 119.070 0.155 0.000 2.586 173 H HA 0.080 4.636 4.556 0.000 0.000 0.273 173 H C -0.024 175.298 175.328 -0.010 0.000 0.997 173 H CA -0.300 55.765 56.048 0.028 0.000 1.177 173 H CB 0.622 30.347 29.762 -0.063 0.000 1.471 173 H HN 0.238 nan 8.280 nan 0.000 0.538 174 D N 2.331 122.764 120.400 0.056 0.000 2.434 174 D HA -0.020 4.620 4.640 0.000 0.000 0.252 174 D C -1.554 174.735 176.300 -0.018 0.000 1.185 174 D CA -1.523 52.476 54.000 -0.001 0.000 0.886 174 D CB 1.679 42.449 40.800 -0.051 0.000 1.148 174 D HN 0.100 nan 8.370 nan 0.000 0.483 175 P HA -0.103 nan 4.420 nan 0.000 0.217 175 P C 0.662 177.973 177.300 0.019 0.000 1.148 175 P CA 0.885 64.004 63.100 0.032 0.000 0.828 175 P CB 0.296 32.015 31.700 0.032 0.000 0.783 176 N N -0.911 117.776 118.700 -0.021 0.000 2.322 176 N HA 0.030 4.770 4.740 0.000 0.000 0.194 176 N C 0.400 175.845 175.510 -0.108 0.000 1.126 176 N CA -0.154 52.874 53.050 -0.036 0.000 0.845 176 N CB -0.130 38.341 38.487 -0.027 0.000 0.976 176 N HN 0.143 nan 8.380 nan 0.000 0.475 177 L N 1.123 122.211 121.223 -0.226 0.000 2.540 177 L HA -0.039 4.301 4.340 0.000 0.000 0.276 177 L C 0.237 176.817 176.870 -0.483 0.000 1.212 177 L CA 0.737 55.243 54.840 -0.556 0.000 0.893 177 L CB -0.492 40.997 42.059 -0.951 0.000 1.138 177 L HN 0.120 nan 8.230 nan 0.000 0.491 178 F N 1.736 121.549 119.950 -0.228 0.000 2.705 178 F HA -0.244 4.283 4.527 0.000 0.000 0.413 178 F C 0.796 176.588 175.800 -0.014 0.000 0.588 178 F CA 0.648 58.557 58.000 -0.150 0.000 1.187 178 F CB -2.582 36.261 39.000 -0.263 0.000 1.737 178 F HN 0.265 nan 8.300 nan 0.000 0.285 179 V N 1.171 121.128 119.914 0.073 0.000 2.644 179 V HA 0.326 4.446 4.120 0.000 0.000 0.305 179 V C 1.472 177.377 176.094 -0.315 0.000 1.053 179 V CA 0.699 62.937 62.300 -0.104 0.000 1.186 179 V CB 0.320 32.074 31.823 -0.115 0.000 0.895 179 V HN 0.470 nan 8.190 nan 0.000 0.490 180 G N 3.415 111.935 108.800 -0.467 0.000 2.489 180 G HA2 0.247 4.207 3.960 0.000 0.000 0.271 180 G HA3 0.247 4.207 3.960 0.000 0.000 0.271 180 G C -0.136 174.346 174.900 -0.697 0.000 1.427 180 G CA -0.135 44.567 45.100 -0.664 0.000 1.057 180 G HN 0.740 nan 8.290 nan 0.000 0.532 181 Y N -1.415 118.831 120.300 -0.089 0.000 2.626 181 Y HA 0.371 4.921 4.550 0.000 0.000 0.248 181 Y C 0.718 176.568 175.900 -0.083 0.000 1.147 181 Y CA -0.269 57.787 58.100 -0.074 0.000 1.219 181 Y CB 0.833 39.279 38.460 -0.025 0.000 1.279 181 Y HN 0.072 nan 8.280 nan 0.000 0.541 182 K N 2.609 122.999 120.400 -0.016 0.000 2.602 182 K HA 0.212 4.532 4.320 0.000 0.000 0.201 182 K C -2.238 174.273 176.600 -0.148 0.000 1.070 182 K CA -1.536 54.752 56.287 0.002 0.000 1.026 182 K CB 0.869 33.425 32.500 0.094 0.000 1.534 182 K HN -0.045 nan 8.250 nan 0.000 0.560 183 P HA -0.196 nan 4.420 nan 0.000 0.220 183 P C 0.401 177.461 177.300 -0.399 0.000 1.144 183 P CA 1.362 64.112 63.100 -0.582 0.000 0.800 183 P CB 0.163 31.504 31.700 -0.598 0.000 0.772 184 Y N -0.677 119.654 120.300 0.052 0.000 2.458 184 Y HA 0.224 4.774 4.550 0.000 0.000 0.254 184 Y C 1.790 177.783 175.900 0.155 0.000 1.120 184 Y CA -0.300 57.866 58.100 0.110 0.000 1.282 184 Y CB -0.416 38.080 38.460 0.060 0.000 1.109 184 Y HN -0.097 nan 8.280 nan 0.000 0.526 185 S N 0.403 116.284 115.700 0.303 0.000 2.573 185 S HA -0.028 4.443 4.470 0.000 0.000 0.277 185 S C 0.954 175.676 174.600 0.203 0.000 1.346 185 S CA -0.156 58.182 58.200 0.230 0.000 1.034 185 S CB 0.826 64.145 63.200 0.198 0.000 0.879 185 S HN 0.495 nan 8.310 nan 0.000 0.528 186 Q N 1.354 121.221 119.800 0.111 0.000 2.319 186 Q HA 0.186 4.526 4.340 0.000 0.000 0.202 186 Q C -0.229 175.767 176.000 -0.008 0.000 0.896 186 Q CA -0.166 55.664 55.803 0.046 0.000 0.942 186 Q CB 0.148 28.919 28.738 0.056 0.000 1.083 186 Q HN 0.553 nan 8.270 nan 0.000 0.510 187 N N 1.964 120.673 118.700 0.016 0.000 2.420 187 N HA 0.065 4.805 4.740 0.000 0.000 0.249 187 N C -1.811 173.687 175.510 -0.021 0.000 1.033 187 N CA -2.084 50.972 53.050 0.010 0.000 0.944 187 N CB 1.218 39.725 38.487 0.034 0.000 1.113 187 N HN -0.097 nan 8.380 nan 0.000 0.502 188 P HA -0.179 nan 4.420 nan 0.000 0.218 188 P C 1.169 178.590 177.300 0.201 0.000 1.146 188 P CA 0.752 63.856 63.100 0.007 0.000 0.813 188 P CB 0.486 32.235 31.700 0.081 0.000 0.778 189 R N 0.679 121.226 120.500 0.078 0.000 2.096 189 R HA -0.108 4.232 4.340 0.000 0.000 0.235 189 R C 1.445 177.736 176.300 -0.015 0.000 1.127 189 R CA 1.373 57.387 56.100 -0.143 0.000 0.968 189 R CB -1.148 29.010 30.300 -0.237 0.000 0.861 189 R HN 0.151 nan 8.270 nan 0.000 0.440 190 D N -0.832 119.609 120.400 0.067 0.000 2.348 190 D HA -0.135 4.505 4.640 0.000 0.000 0.216 190 D C 0.954 177.336 176.300 0.136 0.000 0.970 190 D CA 0.566 54.626 54.000 0.099 0.000 0.889 190 D CB -0.093 40.779 40.800 0.121 0.000 0.912 190 D HN 0.198 nan 8.370 nan 0.000 0.524 191 Y N -0.581 119.639 120.300 -0.134 0.000 2.578 191 Y HA 0.115 4.665 4.550 0.000 0.000 0.297 191 Y C 0.046 175.398 175.900 -0.914 0.000 1.176 191 Y CA -0.014 57.792 58.100 -0.490 0.000 1.315 191 Y CB -0.329 37.770 38.460 -0.601 0.000 1.031 191 Y HN -0.214 nan 8.280 nan 0.000 0.524 192 F N -2.196 117.776 119.950 0.037 0.000 2.613 192 F HA 0.439 4.966 4.527 0.000 0.000 0.314 192 F C -0.115 175.606 175.800 -0.131 0.000 1.075 192 F CA -2.379 55.604 58.000 -0.029 0.000 0.945 192 F CB 0.689 39.766 39.000 0.128 0.000 1.310 192 F HN -0.389 nan 8.300 nan 0.000 0.467 193 V N 0.934 120.849 119.914 0.002 0.000 2.928 193 V HA 0.198 4.318 4.120 0.000 0.000 0.307 193 V C -2.209 173.913 176.094 0.045 0.000 1.105 193 V CA -1.202 61.072 62.300 -0.043 0.000 1.223 193 V CB -0.392 31.451 31.823 0.032 0.000 0.930 193 V HN 0.583 nan 8.190 nan 0.000 0.499 194 P HA 0.172 nan 4.420 nan 0.000 0.272 194 P C 0.075 177.406 177.300 0.051 0.000 1.240 194 P CA -0.096 63.035 63.100 0.052 0.000 0.791 194 P CB 0.723 32.473 31.700 0.083 0.000 0.978 195 D N 0.688 121.097 120.400 0.016 0.000 2.149 195 D HA -0.186 4.454 4.640 0.000 0.000 0.198 195 D C 1.528 177.860 176.300 0.054 0.000 0.990 195 D CA 1.723 55.731 54.000 0.013 0.000 0.839 195 D CB -0.874 39.862 40.800 -0.107 0.000 0.948 195 D HN 0.553 nan 8.370 nan 0.000 0.460 196 N N 0.682 119.407 118.700 0.041 0.000 2.348 196 N HA -0.165 4.575 4.740 0.000 0.000 0.185 196 N C 1.061 176.642 175.510 0.118 0.000 1.019 196 N CA 0.949 54.039 53.050 0.067 0.000 0.880 196 N CB -0.412 38.106 38.487 0.051 0.000 0.965 196 N HN 0.239 nan 8.380 nan 0.000 0.437 197 E N -0.677 119.605 120.200 0.137 0.000 2.474 197 E HA 0.238 4.588 4.350 0.000 0.000 0.195 197 E C -0.263 176.456 176.600 0.198 0.000 1.039 197 E CA -0.189 56.314 56.400 0.170 0.000 0.881 197 E CB 0.338 30.152 29.700 0.190 0.000 0.970 197 E HN 0.359 nan 8.360 nan 0.000 0.486 198 L N 2.131 123.471 121.223 0.195 0.000 2.331 198 L HA 0.424 4.764 4.340 0.000 0.000 0.275 198 L C -2.204 174.809 176.870 0.238 0.000 1.022 198 L CA -2.329 52.619 54.840 0.180 0.000 0.812 198 L CB 1.223 43.324 42.059 0.070 0.000 1.257 198 L HN -0.150 nan 8.230 nan 0.000 0.435 199 P HA 0.231 nan 4.420 nan 0.000 0.281 199 P C -2.468 174.691 177.300 -0.234 0.000 1.249 199 P CA -1.783 61.374 63.100 0.096 0.000 0.810 199 P CB 0.819 32.648 31.700 0.217 0.000 1.008 200 P HA -0.145 nan 4.420 nan 0.000 0.217 200 P C 1.540 178.610 177.300 -0.384 0.000 1.151 200 P CA 1.193 63.909 63.100 -0.641 0.000 0.849 200 P CB -0.158 31.449 31.700 -0.154 0.000 0.787 201 L N -1.917 119.180 121.223 -0.210 0.000 2.450 201 L HA -0.109 4.231 4.340 0.000 0.000 0.224 201 L C 2.076 178.964 176.870 0.030 0.000 1.149 201 L CA 1.477 56.208 54.840 -0.181 0.000 0.816 201 L CB -0.817 40.878 42.059 -0.607 0.000 0.932 201 L HN -0.097 nan 8.230 nan 0.000 0.449 202 V N -1.654 118.264 119.914 0.007 0.000 2.627 202 V HA -0.122 3.998 4.120 0.000 0.000 0.239 202 V C 2.230 178.354 176.094 0.051 0.000 1.077 202 V CA 1.093 63.437 62.300 0.073 0.000 1.103 202 V CB -0.511 31.269 31.823 -0.070 0.000 0.802 202 V HN 0.583 nan 8.190 nan 0.000 0.482 203 H N -0.859 118.252 119.070 0.068 0.000 2.529 203 H HA 0.143 4.699 4.556 0.000 0.000 0.277 203 H C 1.737 177.139 175.328 0.123 0.000 0.999 203 H CA 1.469 57.568 56.048 0.085 0.000 1.256 203 H CB -0.064 29.739 29.762 0.068 0.000 1.402 203 H HN 0.321 nan 8.280 nan 0.000 0.566 204 S N -1.737 114.115 115.700 0.254 0.000 3.429 204 S HA 0.604 5.074 4.470 0.000 0.000 0.237 204 S C 0.744 175.526 174.600 0.303 0.000 1.037 204 S CA 0.087 58.492 58.200 0.341 0.000 0.806 204 S CB 1.051 64.477 63.200 0.376 0.000 0.882 204 S HN 0.873 nan 8.310 nan 0.000 0.556 205 G N 0.984 109.887 108.800 0.172 0.000 2.343 205 G HA2 0.355 4.315 3.960 0.000 0.000 0.289 205 G HA3 0.355 4.315 3.960 0.000 0.000 0.289 205 G C -2.281 172.527 174.900 -0.154 0.000 1.295 205 G CA -0.825 44.269 45.100 -0.009 0.000 0.869 205 G HN 0.201 nan 8.290 nan 0.000 0.522 206 F N 1.551 121.051 119.950 -0.750 0.000 2.469 206 F HA 0.672 5.199 4.527 0.000 0.000 0.332 206 F C -0.298 175.237 175.800 -0.443 0.000 1.103 206 F CA -1.900 55.607 58.000 -0.823 0.000 0.979 206 F CB 1.782 39.805 39.000 -1.627 0.000 1.137 206 F HN 0.254 nan 8.300 nan 0.000 0.463 207 N N 7.809 126.111 118.700 -0.664 0.000 2.816 207 N HA 0.221 4.962 4.740 0.000 0.000 0.236 207 N C -2.782 172.122 175.510 -1.010 0.000 1.076 207 N CA -1.161 51.577 53.050 -0.520 0.000 0.902 207 N CB 1.195 39.590 38.487 -0.153 0.000 1.149 207 N HN 0.341 nan 8.380 nan 0.000 0.506 208 P HA 0.027 nan 4.420 nan 0.000 0.269 208 P C -0.374 176.652 177.300 -0.456 0.000 1.215 208 P CA -0.032 62.436 63.100 -1.053 0.000 0.780 208 P CB 1.113 32.340 31.700 -0.788 0.000 0.898 209 S N 2.041 117.479 115.700 -0.436 0.000 2.511 209 S HA 0.594 5.064 4.470 0.000 0.000 0.233 209 S C -1.538 172.731 174.600 -0.552 0.000 1.104 209 S CA -0.526 57.508 58.200 -0.277 0.000 1.129 209 S CB -0.623 62.480 63.200 -0.162 0.000 1.159 209 S HN 0.236 nan 8.310 nan 0.000 0.451 210 F N 3.130 122.898 119.950 -0.304 0.000 2.588 210 F HA 0.697 5.224 4.527 0.000 0.000 0.314 210 F C 0.033 175.707 175.800 -0.211 0.000 1.069 210 F CA -0.903 56.854 58.000 -0.406 0.000 0.931 210 F CB 1.705 40.203 39.000 -0.837 0.000 1.260 210 F HN 0.288 nan 8.300 nan 0.000 0.465 211 I N 1.557 122.164 120.570 0.062 0.000 2.647 211 I HA 0.779 4.949 4.170 0.000 0.000 0.295 211 I C -1.075 175.212 176.117 0.283 0.000 1.078 211 I CA -0.869 60.496 61.300 0.108 0.000 1.048 211 I CB 2.205 40.224 38.000 0.031 0.000 1.239 211 I HN 0.688 nan 8.210 nan 0.000 0.421 212 A N 3.255 126.180 122.820 0.174 0.000 2.459 212 A HA 0.777 5.097 4.320 0.000 0.000 0.296 212 A C -0.907 176.690 177.584 0.021 0.000 1.039 212 A CA -0.449 51.703 52.037 0.191 0.000 0.698 212 A CB 1.759 20.893 19.000 0.222 0.000 1.261 212 A HN 0.562 nan 8.150 nan 0.000 0.405 213 T N 1.967 116.506 114.554 -0.024 0.000 2.797 213 T HA 0.641 4.991 4.350 0.000 0.000 0.279 213 T C -0.136 174.525 174.700 -0.065 0.000 0.991 213 T CA -0.324 61.694 62.100 -0.137 0.000 0.979 213 T CB 1.154 69.767 68.868 -0.424 0.000 0.943 213 T HN 1.585 nan 8.240 nan 0.000 0.444 214 V N 0.785 120.708 119.914 0.016 0.000 2.823 214 V HA 0.975 5.095 4.120 0.000 0.000 0.312 214 V C -0.210 176.004 176.094 0.200 0.000 1.072 214 V CA -1.037 61.349 62.300 0.143 0.000 0.937 214 V CB 1.951 33.941 31.823 0.278 0.000 1.013 214 V HN 0.922 nan 8.190 nan 0.000 0.430 215 S N 2.397 118.200 115.700 0.173 0.000 2.578 215 S HA 0.663 5.133 4.470 0.000 0.000 0.301 215 S C -0.711 173.898 174.600 0.015 0.000 1.091 215 S CA -0.543 57.724 58.200 0.112 0.000 1.032 215 S CB 1.505 64.782 63.200 0.129 0.000 1.064 215 S HN 1.371 nan 8.310 nan 0.000 0.508 216 H N 1.249 120.099 119.070 -0.366 0.000 2.679 216 H HA 0.315 4.871 4.556 0.000 0.000 0.360 216 H C -1.066 173.993 175.328 -0.448 0.000 1.105 216 H CA -0.495 55.227 56.048 -0.544 0.000 1.196 216 H CB 1.563 30.477 29.762 -1.413 0.000 1.636 216 H HN 0.694 nan 8.280 nan 0.000 0.531 217 E N 4.140 123.837 120.200 -0.838 0.000 2.351 217 E HA 0.019 4.369 4.350 0.000 0.000 0.266 217 E C -0.029 176.133 176.600 -0.731 0.000 1.031 217 E CA -0.043 55.986 56.400 -0.619 0.000 0.911 217 E CB 0.721 30.177 29.700 -0.407 0.000 0.986 217 E HN 0.431 nan 8.360 nan 0.000 0.446 218 K N 0.699 120.856 120.400 -0.405 0.000 2.511 218 K HA 0.031 4.351 4.320 0.000 0.000 0.280 218 K C 1.081 177.583 176.600 -0.162 0.000 1.008 218 K CA 0.934 57.084 56.287 -0.228 0.000 1.050 218 K CB 0.235 32.654 32.500 -0.134 0.000 0.889 218 K HN 0.820 nan 8.250 nan 0.000 0.484 219 G N 1.635 110.400 108.800 -0.059 0.000 2.189 219 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 219 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 219 G C 0.714 175.601 174.900 -0.020 0.000 0.975 219 G CA 0.819 45.910 45.100 -0.015 0.000 0.644 219 G HN 0.666 nan 8.290 nan 0.000 0.537 220 S N -0.646 115.007 115.700 -0.078 0.000 2.593 220 S HA 0.544 5.014 4.470 0.000 0.000 0.217 220 S C 1.075 175.725 174.600 0.083 0.000 0.966 220 S CA 0.780 58.952 58.200 -0.047 0.000 0.914 220 S CB 0.874 63.979 63.200 -0.158 0.000 0.776 220 S HN 2.205 nan 8.310 nan 0.000 0.523 221 G N 0.528 109.442 108.800 0.190 0.000 2.238 221 G HA2 0.295 4.255 3.960 0.000 0.000 0.276 221 G HA3 0.295 4.255 3.960 0.000 0.000 0.276 221 G C -0.940 174.144 174.900 0.306 0.000 1.744 221 G CA -0.647 44.587 45.100 0.223 0.000 0.912 221 G HN 0.003 nan 8.290 nan 0.000 0.744 222 D N 0.252 120.777 120.400 0.210 0.000 2.348 222 D HA 0.104 4.744 4.640 0.000 0.000 0.216 222 D C 1.711 178.130 176.300 0.198 0.000 0.970 222 D CA 1.839 55.969 54.000 0.217 0.000 0.889 222 D CB 0.374 41.234 40.800 0.100 0.000 0.912 222 D HN 0.766 nan 8.370 nan 0.000 0.524 223 T N -3.011 111.634 114.554 0.152 0.000 2.906 223 T HA 0.732 5.082 4.350 0.000 0.000 0.295 223 T C -0.370 174.377 174.700 0.078 0.000 1.061 223 T CA -0.812 61.308 62.100 0.034 0.000 1.000 223 T CB 2.492 71.352 68.868 -0.013 0.000 1.103 223 T HN -0.240 nan 8.240 nan 0.000 0.486 224 S N 0.765 116.453 115.700 -0.021 0.000 2.536 224 S HA 0.473 4.943 4.470 0.000 0.000 0.271 224 S C -1.176 173.266 174.600 -0.263 0.000 1.134 224 S CA -0.924 57.233 58.200 -0.072 0.000 0.897 224 S CB 1.853 65.111 63.200 0.098 0.000 1.094 224 S HN 0.808 nan 8.310 nan 0.000 0.473 225 E N 1.191 121.194 120.200 -0.328 0.000 2.191 225 E HA 0.520 4.870 4.350 0.000 0.000 0.278 225 E C -1.458 174.869 176.600 -0.455 0.000 0.972 225 E CA -0.380 55.867 56.400 -0.254 0.000 0.804 225 E CB 1.138 30.770 29.700 -0.115 0.000 1.110 225 E HN 0.383 nan 8.360 nan 0.000 0.394 226 F N 1.352 121.382 119.950 0.134 0.000 2.507 226 F HA 0.284 4.811 4.527 0.000 0.000 0.325 226 F C 0.161 176.067 175.800 0.177 0.000 1.116 226 F CA -0.759 57.339 58.000 0.164 0.000 0.930 226 F CB 1.726 40.848 39.000 0.204 0.000 1.146 226 F HN 0.260 nan 8.300 nan 0.000 0.447 227 E N 4.266 124.630 120.200 0.272 0.000 2.133 227 E HA 0.518 4.868 4.350 0.000 0.000 0.274 227 E C -0.900 175.805 176.600 0.175 0.000 0.930 227 E CA -0.435 56.059 56.400 0.156 0.000 0.770 227 E CB 2.145 31.877 29.700 0.052 0.000 1.104 227 E HN 0.464 nan 8.360 nan 0.000 0.403 228 I N 2.370 123.041 120.570 0.168 0.000 2.404 228 I HA 0.253 4.424 4.170 0.000 0.000 0.293 228 I C -0.248 175.876 176.117 0.012 0.000 0.992 228 I CA -0.442 60.941 61.300 0.139 0.000 1.149 228 I CB 1.950 40.064 38.000 0.189 0.000 1.315 228 I HN 0.350 nan 8.210 nan 0.000 0.446 229 T N 5.326 119.928 114.554 0.080 0.000 2.792 229 T HA 0.501 4.851 4.350 0.000 0.000 0.280 229 T C -1.089 173.775 174.700 0.274 0.000 0.990 229 T CA -0.439 61.691 62.100 0.050 0.000 0.960 229 T CB 0.698 69.563 68.868 -0.006 0.000 0.939 229 T HN 0.123 nan 8.240 nan 0.000 0.439 230 Y N 1.501 121.766 120.300 -0.059 0.000 2.350 230 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 230 Y C 0.589 176.490 175.900 0.002 0.000 0.961 230 Y CA -0.948 57.152 58.100 -0.000 0.000 1.100 230 Y CB 2.042 40.538 38.460 0.060 0.000 1.179 230 Y HN 0.935 nan 8.280 nan 0.000 0.454 231 G N 2.768 111.655 108.800 0.145 0.000 2.561 231 G HA2 0.761 4.721 3.960 0.000 0.000 0.310 231 G HA3 0.761 4.721 3.960 0.000 0.000 0.310 231 G C -1.551 173.380 174.900 0.052 0.000 1.292 231 G CA -1.170 43.972 45.100 0.070 0.000 0.811 231 G HN 0.405 nan 8.290 nan 0.000 0.482 232 R N -0.694 119.795 120.500 -0.017 0.000 2.774 232 R HA 0.540 4.881 4.340 0.000 0.000 0.272 232 R C -1.720 174.528 176.300 -0.086 0.000 1.000 232 R CA -1.050 54.970 56.100 -0.134 0.000 0.906 232 R CB 1.899 32.069 30.300 -0.217 0.000 1.227 232 R HN 0.371 nan 8.270 nan 0.000 0.468 233 N N 1.494 120.122 118.700 -0.120 0.000 2.443 233 N HA 0.365 5.105 4.740 0.000 0.000 0.269 233 N C -0.939 174.504 175.510 -0.111 0.000 0.985 233 N CA -0.513 52.495 53.050 -0.070 0.000 0.921 233 N CB 1.397 39.863 38.487 -0.036 0.000 1.195 233 N HN 0.329 nan 8.380 nan 0.000 0.492 234 M N 0.881 120.437 119.600 -0.072 0.000 2.363 234 M HA 0.427 4.907 4.480 0.000 0.000 0.343 234 M C -0.353 175.831 176.300 -0.194 0.000 1.165 234 M CA -0.560 54.671 55.300 -0.115 0.000 1.046 234 M CB 1.076 33.686 32.600 0.016 0.000 1.648 234 M HN 0.288 nan 8.290 nan 0.000 0.452 235 D N 0.877 120.993 120.400 -0.473 0.000 2.299 235 D HA 0.703 5.343 4.640 0.000 0.000 0.243 235 D C -1.026 175.043 176.300 -0.384 0.000 0.982 235 D CA -0.238 53.446 54.000 -0.527 0.000 0.924 235 D CB 2.231 42.522 40.800 -0.848 0.000 1.238 235 D HN 0.247 nan 8.370 nan 0.000 0.484 236 V N 1.087 120.907 119.914 -0.157 0.000 2.540 236 V HA 0.486 4.606 4.120 0.000 0.000 0.302 236 V C -0.280 175.790 176.094 -0.040 0.000 1.035 236 V CA -0.540 61.720 62.300 -0.067 0.000 0.873 236 V CB 2.048 33.849 31.823 -0.037 0.000 0.992 236 V HN 0.543 nan 8.190 nan 0.000 0.428 237 T N 3.845 118.429 114.554 0.050 0.000 2.779 237 T HA 0.530 4.880 4.350 0.000 0.000 0.280 237 T C -0.744 173.977 174.700 0.036 0.000 0.987 237 T CA -0.347 61.851 62.100 0.163 0.000 0.966 237 T CB 0.485 69.603 68.868 0.418 0.000 0.933 237 T HN 0.700 nan 8.240 nan 0.000 0.442 238 H N 1.050 120.243 119.070 0.205 0.000 2.459 238 H HA 0.635 5.191 4.556 0.000 0.000 0.332 238 H C -0.122 175.285 175.328 0.133 0.000 1.094 238 H CA -0.502 55.632 56.048 0.143 0.000 1.224 238 H CB 1.153 30.881 29.762 -0.058 0.000 1.449 238 H HN 0.751 nan 8.280 nan 0.000 0.484 239 A N 3.176 126.143 122.820 0.245 0.000 2.287 239 A HA 0.517 4.838 4.320 0.000 0.000 0.317 239 A C -0.370 177.245 177.584 0.051 0.000 1.220 239 A CA -0.658 51.391 52.037 0.020 0.000 0.835 239 A CB 0.517 19.330 19.000 -0.312 0.000 1.180 239 A HN 0.690 nan 8.150 nan 0.000 0.500 240 T N 2.512 117.036 114.554 -0.050 0.000 2.797 240 T HA 0.386 4.736 4.350 0.000 0.000 0.279 240 T C 0.200 174.811 174.700 -0.147 0.000 0.991 240 T CA -0.527 61.543 62.100 -0.050 0.000 0.979 240 T CB 0.964 69.799 68.868 -0.054 0.000 0.943 240 T HN 0.699 nan 8.240 nan 0.000 0.444 241 R N 3.021 123.472 120.500 -0.081 0.000 2.389 241 R HA 0.315 4.655 4.340 0.000 0.000 0.295 241 R C -0.558 175.571 176.300 -0.284 0.000 1.075 241 R CA -0.106 55.833 56.100 -0.269 0.000 1.005 241 R CB 0.447 30.626 30.300 -0.201 0.000 0.987 241 R HN 0.609 nan 8.270 nan 0.000 0.452 242 R N 1.960 122.118 120.500 -0.570 0.000 2.686 242 R HA 0.278 4.618 4.340 0.000 0.000 0.286 242 R C -0.359 175.658 176.300 -0.472 0.000 0.969 242 R CA -0.738 55.039 56.100 -0.538 0.000 0.898 242 R CB 2.308 32.183 30.300 -0.709 0.000 1.183 242 R HN 0.765 nan 8.270 nan 0.000 0.456 249 S N -0.695 115.108 115.700 0.171 0.000 2.568 249 S HA 1.001 5.471 4.470 0.000 0.000 0.302 249 S C -1.235 173.405 174.600 0.067 0.000 1.082 249 S CA -0.309 57.913 58.200 0.038 0.000 1.009 249 S CB 0.750 63.834 63.200 -0.192 0.000 1.069 249 S HN 1.288 nan 8.310 nan 0.000 0.500 250 Y N -0.980 119.217 120.300 -0.172 0.000 2.725 250 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 250 Y C -2.021 173.735 175.900 -0.240 0.000 1.242 250 Y CA -1.501 56.493 58.100 -0.177 0.000 1.059 250 Y CB 0.498 38.899 38.460 -0.099 0.000 1.306 250 Y HN 0.427 nan 8.280 nan 0.000 0.454 251 L N 1.967 123.080 121.223 -0.184 0.000 2.307 251 L HA 0.575 4.915 4.340 0.000 0.000 0.284 251 L C -0.591 176.222 176.870 -0.094 0.000 1.023 251 L CA -0.642 54.006 54.840 -0.319 0.000 0.810 251 L CB 1.922 43.691 42.059 -0.483 0.000 1.231 251 L HN 0.805 nan 8.230 nan 0.000 0.423 252 E N 1.613 121.738 120.200 -0.126 0.000 2.187 252 E HA 0.583 4.933 4.350 0.000 0.000 0.268 252 E C -0.588 175.999 176.600 -0.022 0.000 0.896 252 E CA -0.628 55.770 56.400 -0.004 0.000 0.766 252 E CB 1.928 31.650 29.700 0.036 0.000 1.142 252 E HN 0.663 nan 8.360 nan 0.000 0.408 253 G N 1.808 110.614 108.800 0.011 0.000 2.389 253 G HA2 0.514 4.474 3.960 0.000 0.000 0.328 253 G HA3 0.514 4.474 3.960 0.000 0.000 0.328 253 G C -0.814 174.125 174.900 0.066 0.000 1.133 253 G CA -0.403 44.727 45.100 0.051 0.000 0.891 253 G HN 0.544 nan 8.290 nan 0.000 0.485 254 S N 0.056 115.819 115.700 0.105 0.000 2.627 254 S HA 0.838 5.308 4.470 0.000 0.000 0.283 254 S C -0.691 173.998 174.600 0.149 0.000 1.127 254 S CA -1.058 57.202 58.200 0.099 0.000 0.863 254 S CB 2.695 65.937 63.200 0.071 0.000 1.121 254 S HN 0.825 nan 8.310 nan 0.000 0.479 255 R N 0.108 120.684 120.500 0.126 0.000 2.744 255 R HA 0.693 5.033 4.340 0.000 0.000 0.279 255 R C -1.774 174.589 176.300 0.106 0.000 0.977 255 R CA -0.656 55.522 56.100 0.130 0.000 0.906 255 R CB 1.288 31.661 30.300 0.122 0.000 1.197 255 R HN 0.832 nan 8.270 nan 0.000 0.463 256 I N 4.275 124.892 120.570 0.079 0.000 2.428 256 I HA 0.223 4.393 4.170 0.000 0.000 0.279 256 I C -0.113 175.982 176.117 -0.037 0.000 1.040 256 I CA -0.624 60.696 61.300 0.033 0.000 1.171 256 I CB 0.901 38.925 38.000 0.041 0.000 1.312 256 I HN 0.556 nan 8.210 nan 0.000 0.470 257 H N 7.271 126.258 119.070 -0.140 0.000 2.683 257 H HA 0.112 4.668 4.556 0.000 0.000 0.339 257 H C 0.263 175.440 175.328 -0.251 0.000 1.081 257 H CA 0.552 56.452 56.048 -0.247 0.000 1.432 257 H CB 0.646 30.265 29.762 -0.237 0.000 1.462 257 H HN 0.667 nan 8.280 nan 0.000 0.557 258 N N 1.987 120.160 118.700 -0.878 0.000 2.738 258 N HA -0.238 4.502 4.740 0.000 0.000 0.249 258 N C 0.760 176.045 175.510 -0.374 0.000 1.047 258 N CA 0.165 52.855 53.050 -0.599 0.000 0.707 258 N CB -0.593 37.579 38.487 -0.526 0.000 0.937 258 N HN 0.710 nan 8.380 nan 0.000 0.545 259 A N -0.419 122.182 122.820 -0.364 0.000 1.930 259 A HA 0.048 4.368 4.320 0.000 0.000 0.217 259 A C 0.450 177.518 177.584 -0.860 0.000 1.175 259 A CA 1.191 52.903 52.037 -0.542 0.000 0.627 259 A CB 0.085 18.812 19.000 -0.454 0.000 0.815 259 A HN 0.344 nan 8.150 nan 0.000 0.443 260 F N -0.177 119.699 119.950 -0.122 0.000 2.810 260 F HA 0.421 4.948 4.527 0.000 0.000 0.373 260 F C -0.090 175.659 175.800 -0.086 0.000 1.174 260 F CA -1.124 56.830 58.000 -0.076 0.000 1.141 260 F CB 1.346 40.314 39.000 -0.053 0.000 1.420 260 F HN 0.073 nan 8.300 nan 0.000 0.518 261 V N -0.239 119.686 119.914 0.018 0.000 2.863 261 V HA 0.500 4.620 4.120 0.000 0.000 0.307 261 V C 0.633 176.741 176.094 0.023 0.000 1.061 261 V CA -1.052 61.241 62.300 -0.012 0.000 1.024 261 V CB 1.471 33.255 31.823 -0.065 0.000 1.049 261 V HN 0.783 nan 8.190 nan 0.000 0.471 262 N N 0.281 118.979 118.700 -0.005 0.000 2.725 262 N HA -0.205 4.535 4.740 0.000 0.000 0.251 262 N C 0.438 175.934 175.510 -0.022 0.000 1.031 262 N CA 1.466 54.501 53.050 -0.024 0.000 0.720 262 N CB -0.907 37.559 38.487 -0.034 0.000 0.930 262 N HN 1.215 nan 8.380 nan 0.000 0.543 263 R N 0.675 121.194 120.500 0.032 0.000 2.893 263 R HA 0.268 4.608 4.340 0.000 0.000 0.243 263 R C 0.311 176.518 176.300 -0.155 0.000 1.481 263 R CA -0.266 55.918 56.100 0.141 0.000 1.250 263 R CB -0.376 30.089 30.300 0.275 0.000 1.213 263 R HN 0.218 nan 8.270 nan 0.000 0.609 264 N N 0.432 118.784 118.700 -0.580 0.000 2.384 264 N HA 0.291 5.031 4.740 0.000 0.000 0.301 264 N C -1.360 173.442 175.510 -1.180 0.000 1.133 264 N CA -0.608 52.073 53.050 -0.615 0.000 0.853 264 N CB 1.740 40.036 38.487 -0.318 0.000 1.241 264 N HN 0.615 nan 8.380 nan 0.000 0.502 265 Y N 0.474 120.290 120.300 -0.806 0.000 2.356 265 Y HA 0.327 4.878 4.550 0.000 0.000 0.334 265 Y C -0.706 175.009 175.900 -0.308 0.000 0.958 265 Y CA -0.447 57.234 58.100 -0.698 0.000 1.196 265 Y CB 0.890 39.191 38.460 -0.265 0.000 1.137 265 Y HN 0.298 nan 8.280 nan 0.000 0.485 266 T N 6.157 120.450 114.554 -0.434 0.000 2.823 266 T HA 0.526 4.876 4.350 0.000 0.000 0.279 266 T C -0.945 173.461 174.700 -0.490 0.000 0.998 266 T CA -0.575 61.292 62.100 -0.389 0.000 0.994 266 T CB 1.458 70.207 68.868 -0.198 0.000 0.960 266 T HN 0.397 nan 8.240 nan 0.000 0.448 267 V N 2.217 121.840 119.914 -0.485 0.000 2.604 267 V HA 0.809 4.929 4.120 0.000 0.000 0.305 267 V C 0.159 175.985 176.094 -0.447 0.000 1.043 267 V CA -1.162 60.826 62.300 -0.520 0.000 0.888 267 V CB 1.516 32.901 31.823 -0.729 0.000 0.995 267 V HN 0.986 nan 8.190 nan 0.000 0.429 268 K N 3.397 123.560 120.400 -0.394 0.000 2.263 268 K HA 0.714 5.034 4.320 0.000 0.000 0.272 268 K C -1.188 175.236 176.600 -0.294 0.000 1.033 268 K CA -0.429 55.722 56.287 -0.226 0.000 0.884 268 K CB 0.775 33.204 32.500 -0.118 0.000 1.107 268 K HN 0.648 nan 8.250 nan 0.000 0.460 269 Y N 0.424 120.774 120.300 0.083 0.000 2.360 269 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 269 Y C 0.559 176.491 175.900 0.054 0.000 1.039 269 Y CA -0.837 57.311 58.100 0.080 0.000 1.109 269 Y CB 2.176 40.745 38.460 0.182 0.000 1.201 269 Y HN 0.760 nan 8.280 nan 0.000 0.458 270 E N 3.212 123.479 120.200 0.112 0.000 2.158 270 E HA 0.594 4.944 4.350 0.000 0.000 0.271 270 E C -1.460 175.111 176.600 -0.048 0.000 0.911 270 E CA -0.935 55.475 56.400 0.017 0.000 0.767 270 E CB 1.282 30.966 29.700 -0.026 0.000 1.120 270 E HN 0.550 nan 8.360 nan 0.000 0.405 271 V N 2.149 122.010 119.914 -0.089 0.000 2.769 271 V HA 0.584 4.704 4.120 0.000 0.000 0.312 271 V C -0.548 175.351 176.094 -0.326 0.000 1.058 271 V CA -0.992 61.187 62.300 -0.201 0.000 0.952 271 V CB 1.817 33.509 31.823 -0.219 0.000 1.019 271 V HN 0.703 nan 8.190 nan 0.000 0.445 272 N N 2.363 120.874 118.700 -0.314 0.000 2.479 272 N HA 0.299 5.039 4.740 0.000 0.000 0.261 272 N C 0.027 175.333 175.510 -0.340 0.000 0.979 272 N CA -0.508 52.371 53.050 -0.285 0.000 0.930 272 N CB 1.431 39.812 38.487 -0.178 0.000 1.172 272 N HN 0.934 nan 8.380 nan 0.000 0.499 273 W N 3.099 124.359 121.300 -0.066 0.000 2.421 273 W HA -0.075 4.586 4.660 0.000 0.000 0.270 273 W C 2.280 178.717 176.519 -0.136 0.000 1.233 273 W CA 1.102 58.425 57.345 -0.036 0.000 1.226 273 W CB -0.027 29.431 29.460 -0.003 0.000 1.121 273 W HN 0.609 nan 8.180 nan 0.000 0.579 274 K N 0.038 120.423 120.400 -0.024 0.000 2.128 274 K HA 0.005 4.325 4.320 0.000 0.000 0.202 274 K C 1.712 178.067 176.600 -0.407 0.000 1.050 274 K CA 1.688 57.883 56.287 -0.153 0.000 0.966 274 K CB -1.384 31.079 32.500 -0.063 0.000 0.759 274 K HN 0.279 nan 8.250 nan 0.000 0.454 275 T N -3.516 110.813 114.554 -0.375 0.000 3.022 275 T HA 0.128 4.478 4.350 0.000 0.000 0.250 275 T C 0.491 174.934 174.700 -0.429 0.000 1.060 275 T CA 0.795 62.663 62.100 -0.385 0.000 1.013 275 T CB -0.491 68.255 68.868 -0.203 0.000 0.982 275 T HN 0.719 nan 8.240 nan 0.000 0.508 276 H N 0.740 119.514 119.070 -0.494 0.000 2.862 276 H HA -0.123 4.433 4.556 0.000 0.000 0.290 276 H C -0.001 175.125 175.328 -0.337 0.000 1.211 276 H CA 0.520 56.087 56.048 -0.802 0.000 1.140 276 H CB -1.489 27.846 29.762 -0.712 0.000 1.341 276 H HN 0.612 nan 8.280 nan 0.000 0.392 277 E N 1.399 121.503 120.200 -0.160 0.000 2.227 277 E HA 0.306 4.656 4.350 0.000 0.000 0.282 277 E C -0.152 176.379 176.600 -0.115 0.000 1.015 277 E CA -0.738 55.602 56.400 -0.099 0.000 0.823 277 E CB 0.687 30.329 29.700 -0.097 0.000 1.081 277 E HN 0.182 nan 8.360 nan 0.000 0.396 278 I N 2.945 123.439 120.570 -0.127 0.000 2.392 278 I HA 0.377 4.547 4.170 0.000 0.000 0.295 278 I C 0.321 176.377 176.117 -0.102 0.000 0.985 278 I CA -0.378 60.789 61.300 -0.221 0.000 1.221 278 I CB 0.771 38.497 38.000 -0.456 0.000 1.366 278 I HN 0.532 nan 8.210 nan 0.000 0.467 279 K N 5.029 125.393 120.400 -0.060 0.000 2.507 279 K HA 0.654 4.974 4.320 0.000 0.000 0.251 279 K C -1.120 175.495 176.600 0.025 0.000 0.943 279 K CA -0.583 55.699 56.287 -0.010 0.000 0.794 279 K CB 1.546 34.029 32.500 -0.027 0.000 1.188 279 K HN 0.366 nan 8.250 nan 0.000 0.428 280 V N 4.956 124.885 119.914 0.025 0.000 2.405 280 V HA 0.133 4.253 4.120 0.000 0.000 0.264 280 V C 0.841 176.902 176.094 -0.055 0.000 1.048 280 V CA -0.462 61.813 62.300 -0.042 0.000 0.966 280 V CB 0.913 32.733 31.823 -0.005 0.000 1.015 280 V HN 0.888 nan 8.190 nan 0.000 0.477 281 K N 3.357 123.704 120.400 -0.087 0.000 2.361 281 K HA 0.306 4.626 4.320 0.000 0.000 0.196 281 K C 0.827 177.369 176.600 -0.097 0.000 1.039 281 K CA 0.704 56.946 56.287 -0.075 0.000 1.001 281 K CB 0.660 33.122 32.500 -0.064 0.000 0.795 281 K HN 0.865 nan 8.250 nan 0.000 0.495 282 G N 0.747 109.471 108.800 -0.127 0.000 2.321 282 G HA2 0.345 4.305 3.960 0.000 0.000 0.298 282 G HA3 0.345 4.305 3.960 0.000 0.000 0.298 282 G C -1.939 172.877 174.900 -0.139 0.000 1.385 282 G CA -0.833 44.160 45.100 -0.177 0.000 0.856 282 G HN 0.364 nan 8.290 nan 0.000 0.584 283 H N -1.451 117.588 119.070 -0.052 0.000 2.987 283 H HA 0.710 5.266 4.556 0.000 0.000 0.316 283 H C -0.435 174.946 175.328 0.090 0.000 1.380 283 H CA -0.702 55.321 56.048 -0.041 0.000 1.160 283 H CB 0.628 30.381 29.762 -0.013 0.000 1.865 283 H HN 0.803 nan 8.280 nan 0.000 0.521 284 N N 0.000 118.921 118.700 0.368 0.000 1.763 284 N HA 0.000 4.740 4.740 0.000 0.000 0.220 284 N CA 0.000 53.304 53.050 0.423 0.000 0.885 284 N CB 0.000 38.668 38.487 0.302 0.000 1.341 284 N HN 0.000 nan 8.380 nan 0.000 0.667