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 3hnp_1_C DATA FIRST_RESID 2 DATA SEQUENCE TLTMGFIGFG KSANRYHLPY LKTRNNIKVK TIFVRQINEE LAAPYEERGV DATA SEQUENCE YFTTDLXXLL XXXXXQVVTI CTPAHTHYEL AKKVILAGKS VIVEKPFCDT DATA SEQUENCE VEHAKELLAL GREKGVVVMP YQNRRFDGDF LAVKQVVEQG FLGDIIEIES DATA SEQUENCE HIDYFRPGSI THEAPKEEGS FYSLGIHTMD RMISLFGRPN TVTYDIRNNE DATA SEQUENCE VEGAVDNYFD VGLHYGNQLK IKLKTNHIVA KDYPRFIVHG TNGSFIKYGE DATA SEQUENCE DQQENDLKAG IMPESAGFGE DSPMYYGIAK YRNANGDWIE KQIKTPLGDY DATA SEQUENCE GRFYDAAYDT IVNGAPKLVK DEEAVTNIEI LENGFAAPSP SVYKLEA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.803 174.700 0.171 0.000 1.109 2 T CA 0.000 62.205 62.100 0.175 0.000 1.349 2 T CB 0.000 68.922 68.868 0.089 0.000 0.612 3 L N 2.722 124.102 121.223 0.262 0.000 2.397 3 L HA 0.725 5.065 4.340 -0.000 0.000 0.271 3 L C -0.185 176.749 176.870 0.107 0.000 1.148 3 L CA 0.782 55.735 54.840 0.189 0.000 0.825 3 L CB 1.003 43.239 42.059 0.296 0.000 1.117 3 L HN 0.841 nan 8.230 nan 0.000 0.456 4 T N 7.023 121.618 114.554 0.069 0.000 2.809 4 T HA 0.611 4.960 4.350 -0.000 0.000 0.284 4 T C -0.219 174.499 174.700 0.031 0.000 0.992 4 T CA -0.438 61.688 62.100 0.043 0.000 0.957 4 T CB 0.998 69.883 68.868 0.029 0.000 0.942 4 T HN 0.723 nan 8.240 nan 0.000 0.439 5 M N 1.458 121.073 119.600 0.025 0.000 2.755 5 M HA 0.975 5.455 4.480 -0.000 0.000 0.298 5 M C -0.365 175.939 176.300 0.006 0.000 1.251 5 M CA -0.807 54.491 55.300 -0.003 0.000 0.817 5 M CB 1.907 34.486 32.600 -0.036 0.000 1.760 5 M HN 0.582 nan 8.290 nan 0.000 0.473 6 G N 0.204 108.976 108.800 -0.047 0.000 2.680 6 G HA2 0.776 4.736 3.960 -0.000 0.000 0.290 6 G HA3 0.776 4.736 3.960 -0.000 0.000 0.290 6 G C -2.271 172.582 174.900 -0.078 0.000 1.355 6 G CA -0.643 44.466 45.100 0.016 0.000 0.903 6 G HN 0.569 nan 8.290 nan 0.000 0.474 7 F N 0.485 120.387 119.950 -0.081 0.000 2.500 7 F HA 0.420 4.947 4.527 -0.000 0.000 0.349 7 F C 0.407 176.231 175.800 0.040 0.000 1.127 7 F CA -0.619 57.344 58.000 -0.062 0.000 0.998 7 F CB 1.952 40.887 39.000 -0.108 0.000 1.237 7 F HN 0.146 nan 8.300 nan 0.000 0.439 8 I N 4.386 125.059 120.570 0.172 0.000 2.270 8 I HA 0.456 4.626 4.170 -0.000 0.000 0.300 8 I C 0.715 177.010 176.117 0.297 0.000 1.186 8 I CA 0.379 61.876 61.300 0.330 0.000 1.431 8 I CB -0.704 37.405 38.000 0.182 0.000 1.485 8 I HN 0.749 nan 8.210 nan 0.000 0.650 9 G N 4.253 113.212 108.800 0.266 0.000 2.361 9 G HA2 0.098 4.058 3.960 -0.000 0.000 0.331 9 G HA3 0.098 4.058 3.960 -0.000 0.000 0.331 9 G C -0.923 174.151 174.900 0.289 0.000 1.324 9 G CA -0.691 44.528 45.100 0.198 0.000 0.984 9 G HN 0.243 nan 8.290 nan 0.000 0.586 10 F N 0.548 120.525 119.950 0.045 0.000 2.545 10 F HA 0.467 4.994 4.527 -0.000 0.000 0.332 10 F C 0.863 176.695 175.800 0.054 0.000 1.264 10 F CA 0.700 58.722 58.000 0.037 0.000 0.955 10 F CB -0.240 38.799 39.000 0.064 0.000 1.487 10 F HN 1.148 nan 8.300 nan 0.000 0.489 11 G N 1.468 110.275 108.800 0.011 0.000 2.516 11 G HA2 0.148 4.108 3.960 -0.000 0.000 0.276 11 G HA3 0.148 4.108 3.960 -0.000 0.000 0.276 11 G C 1.006 175.858 174.900 -0.080 0.000 1.390 11 G CA 0.105 45.178 45.100 -0.046 0.000 1.050 11 G HN 0.242 nan 8.290 nan 0.000 0.519 12 K N -0.497 119.897 120.400 -0.011 0.000 2.127 12 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 12 K C 2.302 178.972 176.600 0.117 0.000 1.047 12 K CA 1.953 58.257 56.287 0.028 0.000 0.927 12 K CB -0.907 31.636 32.500 0.070 0.000 0.716 12 K HN 0.304 nan 8.250 nan 0.000 0.450 13 S N 1.253 117.066 115.700 0.188 0.000 2.344 13 S HA -0.077 4.393 4.470 -0.000 0.000 0.217 13 S C 2.266 177.101 174.600 0.391 0.000 1.033 13 S CA 1.529 59.938 58.200 0.348 0.000 1.017 13 S CB -0.474 62.907 63.200 0.302 0.000 0.941 13 S HN 0.526 nan 8.310 nan 0.000 0.430 14 A N 1.958 124.945 122.820 0.277 0.000 1.986 14 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 14 A C 1.768 179.434 177.584 0.136 0.000 1.171 14 A CA 1.735 53.920 52.037 0.247 0.000 0.640 14 A CB -0.767 18.311 19.000 0.129 0.000 0.811 14 A HN 0.704 nan 8.150 nan 0.000 0.451 15 N N -1.415 117.302 118.700 0.028 0.000 2.362 15 N HA 0.048 4.788 4.740 -0.000 0.000 0.204 15 N C 1.224 176.783 175.510 0.081 0.000 1.166 15 N CA 0.603 53.663 53.050 0.016 0.000 0.831 15 N CB 0.295 38.697 38.487 -0.141 0.000 1.008 15 N HN 0.723 nan 8.380 nan 0.000 0.472 16 R N -1.138 119.442 120.500 0.134 0.000 2.773 16 R HA 0.082 4.422 4.340 -0.000 0.000 0.196 16 R C 0.258 176.540 176.300 -0.030 0.000 0.938 16 R CA 0.089 56.189 56.100 -0.000 0.000 1.265 16 R CB 0.332 30.562 30.300 -0.118 0.000 1.668 16 R HN -0.010 nan 8.270 nan 0.000 0.583 17 Y N -0.680 119.814 120.300 0.324 0.000 2.453 17 Y HA 0.395 4.945 4.550 -0.000 0.000 0.247 17 Y C 1.539 177.532 175.900 0.155 0.000 1.124 17 Y CA -0.150 58.113 58.100 0.272 0.000 1.243 17 Y CB 0.703 39.170 38.460 0.012 0.000 1.213 17 Y HN 0.082 nan 8.280 nan 0.000 0.523 18 H N -1.340 118.056 119.070 0.545 0.000 2.534 18 H HA 0.191 4.747 4.556 -0.000 0.000 0.201 18 H C 1.968 177.527 175.328 0.385 0.000 1.042 18 H CA 0.396 56.775 56.048 0.551 0.000 1.315 18 H CB -0.244 29.867 29.762 0.582 0.000 1.268 18 H HN 0.072 nan 8.280 nan 0.000 0.474 19 L N 1.003 122.385 121.223 0.265 0.000 1.997 19 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 19 L C -0.526 176.449 176.870 0.176 0.000 1.074 19 L CA 1.722 56.571 54.840 0.015 0.000 0.763 19 L CB -1.716 40.144 42.059 -0.332 0.000 0.890 19 L HN 0.231 nan 8.230 nan 0.000 0.434 20 P HA -0.193 nan 4.420 nan 0.000 0.220 20 P C 0.961 178.211 177.300 -0.084 0.000 1.144 20 P CA 1.537 64.664 63.100 0.046 0.000 0.800 20 P CB -0.041 31.628 31.700 -0.050 0.000 0.772 21 Y N -1.940 118.428 120.300 0.114 0.000 2.503 21 Y HA 0.112 4.662 4.550 -0.000 0.000 0.278 21 Y C 2.030 177.988 175.900 0.097 0.000 1.111 21 Y CA 0.357 58.525 58.100 0.114 0.000 1.270 21 Y CB -0.569 38.035 38.460 0.240 0.000 1.063 21 Y HN -0.173 nan 8.280 nan 0.000 0.548 22 L N -0.127 121.232 121.223 0.226 0.000 2.376 22 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 22 L C 1.266 178.174 176.870 0.063 0.000 1.133 22 L CA 0.732 55.632 54.840 0.100 0.000 0.816 22 L CB -0.174 41.903 42.059 0.029 0.000 0.933 22 L HN -0.041 nan 8.230 nan 0.000 0.449 23 K N -0.032 120.410 120.400 0.069 0.000 2.706 23 K HA 0.103 4.423 4.320 -0.000 0.000 0.217 23 K C 0.886 177.495 176.600 0.015 0.000 1.019 23 K CA 0.347 56.662 56.287 0.046 0.000 1.181 23 K CB -0.158 32.374 32.500 0.054 0.000 0.940 23 K HN 0.193 nan 8.250 nan 0.000 0.491 24 T N -0.593 113.973 114.554 0.020 0.000 3.051 24 T HA 0.089 4.439 4.350 -0.000 0.000 0.254 24 T C 0.356 175.059 174.700 0.003 0.000 0.916 24 T CA -0.368 61.736 62.100 0.008 0.000 0.894 24 T CB 0.637 69.512 68.868 0.011 0.000 1.251 24 T HN 0.026 nan 8.240 nan 0.000 0.517 25 R N 3.046 123.551 120.500 0.008 0.000 2.609 25 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 25 R C 1.259 177.526 176.300 -0.054 0.000 1.403 25 R CA -0.065 56.015 56.100 -0.033 0.000 1.138 25 R CB -1.724 28.562 30.300 -0.024 0.000 1.142 25 R HN 0.599 nan 8.270 nan 0.000 0.559 26 N N 1.653 120.320 118.700 -0.054 0.000 2.205 26 N HA -0.264 4.476 4.740 -0.000 0.000 0.186 26 N C 1.604 177.078 175.510 -0.059 0.000 1.015 26 N CA 1.744 54.769 53.050 -0.042 0.000 0.862 26 N CB -0.726 37.742 38.487 -0.032 0.000 0.986 26 N HN 0.710 nan 8.380 nan 0.000 0.429 27 N N 0.049 118.670 118.700 -0.132 0.000 2.515 27 N HA 0.227 4.967 4.740 -0.000 0.000 0.185 27 N C 0.349 175.807 175.510 -0.086 0.000 1.109 27 N CA 0.852 53.806 53.050 -0.161 0.000 0.903 27 N CB -0.103 38.107 38.487 -0.461 0.000 0.969 27 N HN 0.532 nan 8.380 nan 0.000 0.450 28 I N 0.502 121.027 120.570 -0.074 0.000 2.441 28 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 28 I C 0.197 176.318 176.117 0.007 0.000 0.994 28 I CA -1.153 60.143 61.300 -0.007 0.000 1.144 28 I CB 0.925 38.905 38.000 -0.034 0.000 1.314 28 I HN 0.320 nan 8.210 nan 0.000 0.445 29 K N 5.246 125.663 120.400 0.028 0.000 2.463 29 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 29 K C -0.984 175.633 176.600 0.029 0.000 0.942 29 K CA -0.581 55.721 56.287 0.026 0.000 0.814 29 K CB 1.498 34.016 32.500 0.030 0.000 1.122 29 K HN 0.407 nan 8.250 nan 0.000 0.425 30 V N 2.950 122.879 119.914 0.024 0.000 2.322 30 V HA 0.366 4.486 4.120 -0.000 0.000 0.258 30 V C 1.720 177.813 176.094 -0.002 0.000 1.074 30 V CA 0.166 62.482 62.300 0.026 0.000 0.909 30 V CB -0.115 31.702 31.823 -0.010 0.000 1.090 30 V HN 1.033 nan 8.190 nan 0.000 0.486 31 K N 2.860 123.265 120.400 0.007 0.000 2.167 31 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 31 K C 1.060 177.654 176.600 -0.009 0.000 1.052 31 K CA 1.381 57.672 56.287 0.005 0.000 0.956 31 K CB 0.197 32.704 32.500 0.012 0.000 0.735 31 K HN 0.720 nan 8.250 nan 0.000 0.451 32 T N -0.968 113.561 114.554 -0.042 0.000 3.097 32 T HA 0.563 4.913 4.350 -0.000 0.000 0.332 32 T C -1.749 172.847 174.700 -0.172 0.000 1.269 32 T CA -0.561 61.481 62.100 -0.098 0.000 1.076 32 T CB 0.788 69.671 68.868 0.026 0.000 1.209 32 T HN 0.202 nan 8.240 nan 0.000 0.474 33 I N 4.932 125.216 120.570 -0.477 0.000 2.378 33 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 33 I C -0.604 175.365 176.117 -0.248 0.000 0.992 33 I CA -1.036 59.983 61.300 -0.468 0.000 1.154 33 I CB 1.494 38.824 38.000 -1.116 0.000 1.315 33 I HN 0.664 nan 8.210 nan 0.000 0.448 34 F N 8.640 128.527 119.950 -0.106 0.000 2.404 34 F HA 0.730 5.257 4.527 -0.000 0.000 0.339 34 F C -0.889 174.942 175.800 0.051 0.000 1.105 34 F CA -0.595 57.394 58.000 -0.018 0.000 1.087 34 F CB 1.283 40.287 39.000 0.007 0.000 1.143 34 F HN 0.160 nan 8.300 nan 0.000 0.491 35 V N 7.713 127.000 119.914 -1.045 0.000 2.924 35 V HA 0.336 4.456 4.120 -0.000 0.000 0.300 35 V C 0.441 176.120 176.094 -0.692 0.000 1.227 35 V CA -0.759 61.029 62.300 -0.854 0.000 0.954 35 V CB 2.017 33.723 31.823 -0.195 0.000 1.055 35 V HN 0.955 nan 8.190 nan 0.000 0.429 36 R N 2.522 122.711 120.500 -0.518 0.000 2.080 36 R HA -0.005 4.335 4.340 -0.000 0.000 0.236 36 R C 0.071 176.321 176.300 -0.083 0.000 1.137 36 R CA 1.454 57.453 56.100 -0.169 0.000 0.943 36 R CB 0.025 30.295 30.300 -0.051 0.000 0.846 36 R HN 0.754 nan 8.270 nan 0.000 0.431 37 Q N 0.582 120.337 119.800 -0.076 0.000 2.394 37 Q HA 0.380 4.720 4.340 -0.000 0.000 0.261 37 Q C -0.843 175.136 176.000 -0.036 0.000 1.023 37 Q CA -0.341 55.438 55.803 -0.040 0.000 0.720 37 Q CB 2.196 30.922 28.738 -0.021 0.000 1.241 37 Q HN 0.140 nan 8.270 nan 0.000 0.483 38 I N 1.960 122.499 120.570 -0.052 0.000 2.754 38 I HA -0.012 4.158 4.170 -0.000 0.000 0.285 38 I C 0.582 176.665 176.117 -0.056 0.000 1.166 38 I CA 0.142 61.399 61.300 -0.070 0.000 1.417 38 I CB 0.436 38.350 38.000 -0.143 0.000 1.382 38 I HN 0.562 nan 8.210 nan 0.000 0.588 39 N N 5.495 124.175 118.700 -0.034 0.000 2.776 39 N HA 0.048 4.788 4.740 -0.000 0.000 0.245 39 N C 0.647 176.121 175.510 -0.061 0.000 1.121 39 N CA -0.194 52.849 53.050 -0.012 0.000 0.852 39 N CB 0.857 39.377 38.487 0.056 0.000 1.142 39 N HN 0.681 nan 8.380 nan 0.000 0.514 40 E N 2.110 122.236 120.200 -0.124 0.000 2.130 40 E HA -0.312 4.038 4.350 -0.000 0.000 0.196 40 E C 1.484 178.030 176.600 -0.091 0.000 0.998 40 E CA 2.171 58.476 56.400 -0.158 0.000 0.806 40 E CB 0.336 29.959 29.700 -0.128 0.000 0.738 40 E HN 0.719 nan 8.360 nan 0.000 0.459 41 E N 0.062 120.233 120.200 -0.049 0.000 2.070 41 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 41 E C 2.032 178.628 176.600 -0.006 0.000 1.004 41 E CA 1.988 58.370 56.400 -0.030 0.000 0.805 41 E CB -1.373 28.313 29.700 -0.023 0.000 0.744 41 E HN 0.380 nan 8.360 nan 0.000 0.451 42 L N -1.093 120.151 121.223 0.036 0.000 2.592 42 L HA 0.816 5.156 4.340 -0.000 0.000 0.227 42 L C 2.475 179.528 176.870 0.305 0.000 1.127 42 L CA 1.467 56.366 54.840 0.098 0.000 0.884 42 L CB -0.700 41.373 42.059 0.022 0.000 1.065 42 L HN 0.747 nan 8.230 nan 0.000 0.457 43 A N -1.870 121.038 122.820 0.147 0.000 2.431 43 A HA 0.624 4.944 4.320 -0.000 0.000 0.239 43 A C 2.345 179.846 177.584 -0.139 0.000 1.230 43 A CA 1.077 53.079 52.037 -0.058 0.000 0.928 43 A CB -0.153 18.336 19.000 -0.851 0.000 1.006 43 A HN 0.968 nan 8.150 nan 0.000 0.520 44 A N 1.631 124.400 122.820 -0.085 0.000 1.858 44 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 44 A C 0.139 177.690 177.584 -0.056 0.000 1.190 44 A CA 1.896 53.885 52.037 -0.080 0.000 0.617 44 A CB -1.624 17.335 19.000 -0.069 0.000 0.827 44 A HN 0.381 nan 8.150 nan 0.000 0.443 45 P HA -0.195 nan 4.420 nan 0.000 0.216 45 P C 0.913 178.115 177.300 -0.163 0.000 1.157 45 P CA 1.516 64.497 63.100 -0.197 0.000 0.880 45 P CB -0.207 31.272 31.700 -0.368 0.000 0.791 46 Y N 0.008 120.353 120.300 0.074 0.000 2.163 46 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 46 Y C 2.419 178.395 175.900 0.127 0.000 1.136 46 Y CA 1.127 59.294 58.100 0.112 0.000 1.147 46 Y CB -1.316 37.264 38.460 0.200 0.000 0.987 46 Y HN 0.052 nan 8.280 nan 0.000 0.509 47 E N -0.057 120.314 120.200 0.285 0.000 2.097 47 E HA -0.276 4.073 4.350 -0.000 0.000 0.196 47 E C 1.627 178.309 176.600 0.136 0.000 1.000 47 E CA 1.527 58.057 56.400 0.218 0.000 0.804 47 E CB -0.189 29.550 29.700 0.065 0.000 0.740 47 E HN 0.277 nan 8.360 nan 0.000 0.454 48 E N 0.304 120.550 120.200 0.077 0.000 2.520 48 E HA -0.116 4.234 4.350 -0.000 0.000 0.201 48 E C 1.138 177.770 176.600 0.052 0.000 1.122 48 E CA 0.453 56.881 56.400 0.046 0.000 0.896 48 E CB 0.111 29.815 29.700 0.007 0.000 0.891 48 E HN -0.080 nan 8.360 nan 0.000 0.533 49 R N -1.947 118.605 120.500 0.087 0.000 2.531 49 R HA 0.286 4.626 4.340 -0.000 0.000 0.316 49 R C 0.759 177.110 176.300 0.086 0.000 0.955 49 R CA 0.778 56.926 56.100 0.079 0.000 1.120 49 R CB 0.785 31.140 30.300 0.091 0.000 1.361 49 R HN 0.121 nan 8.270 nan 0.000 0.534 50 G N -0.744 108.119 108.800 0.104 0.000 2.229 50 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.189 50 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.189 50 G C -0.640 174.326 174.900 0.109 0.000 1.000 50 G CA -0.038 45.118 45.100 0.094 0.000 0.663 50 G HN 0.217 nan 8.290 nan 0.000 0.493 51 V N 1.693 121.685 119.914 0.130 0.000 2.432 51 V HA 0.733 4.853 4.120 -0.000 0.000 0.275 51 V C 0.022 176.209 176.094 0.155 0.000 1.043 51 V CA -0.986 61.352 62.300 0.063 0.000 0.925 51 V CB 0.908 32.695 31.823 -0.060 0.000 0.985 51 V HN 0.375 nan 8.190 nan 0.000 0.466 52 Y N 6.797 127.068 120.300 -0.047 0.000 2.403 52 Y HA 0.690 5.240 4.550 -0.000 0.000 0.323 52 Y C -0.754 175.089 175.900 -0.095 0.000 1.226 52 Y CA -0.916 57.222 58.100 0.064 0.000 1.235 52 Y CB 1.565 40.044 38.460 0.032 0.000 1.248 52 Y HN 0.607 nan 8.280 nan 0.000 0.489 53 F N 2.295 121.809 119.950 -0.728 0.000 2.540 53 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 53 F C 0.449 175.951 175.800 -0.498 0.000 1.104 53 F CA -0.240 57.468 58.000 -0.487 0.000 0.913 53 F CB 1.644 40.368 39.000 -0.459 0.000 1.170 53 F HN 0.674 nan 8.300 nan 0.000 0.450 54 T N -1.618 112.945 114.554 0.016 0.000 2.716 54 T HA 0.658 5.008 4.350 -0.000 0.000 0.286 54 T C 0.099 174.912 174.700 0.188 0.000 1.052 54 T CA -0.483 61.691 62.100 0.123 0.000 1.024 54 T CB 1.304 70.320 68.868 0.247 0.000 1.349 54 T HN 0.517 nan 8.240 nan 0.000 0.525 55 T N -2.197 112.502 114.554 0.242 0.000 3.487 55 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 55 T C 0.150 175.095 174.700 0.408 0.000 1.004 55 T CA 0.799 63.103 62.100 0.340 0.000 0.977 55 T CB -0.747 68.216 68.868 0.158 0.000 1.180 55 T HN 1.086 nan 8.240 nan 0.000 0.490 56 D N 0.423 121.011 120.400 0.314 0.000 4.259 56 D HA 0.774 5.414 4.640 -0.000 0.000 0.281 56 D C 0.934 177.174 176.300 -0.099 0.000 1.637 56 D CA -0.209 53.836 54.000 0.075 0.000 0.993 56 D CB -0.293 40.548 40.800 0.069 0.000 1.417 56 D HN 0.649 nan 8.370 nan 0.000 0.663 68 V N -0.132 119.779 119.914 -0.004 0.000 2.963 68 V HA 0.635 4.755 4.120 -0.000 0.000 0.272 68 V C -1.980 174.092 176.094 -0.037 0.000 1.559 68 V CA -0.445 61.852 62.300 -0.005 0.000 0.959 68 V CB 1.990 33.830 31.823 0.027 0.000 1.202 68 V HN 0.205 nan 8.190 nan 0.000 0.447 69 V N 5.140 125.016 119.914 -0.062 0.000 3.074 69 V HA 0.858 4.978 4.120 -0.000 0.000 0.314 69 V C -0.153 175.827 176.094 -0.191 0.000 1.117 69 V CA -0.030 62.189 62.300 -0.134 0.000 1.014 69 V CB 2.825 34.590 31.823 -0.096 0.000 1.057 69 V HN 1.046 nan 8.190 nan 0.000 0.438 70 T N 5.501 119.827 114.554 -0.380 0.000 2.791 70 T HA 0.557 4.906 4.350 -0.000 0.000 0.288 70 T C -0.596 173.917 174.700 -0.312 0.000 0.999 70 T CA -0.019 61.826 62.100 -0.426 0.000 0.952 70 T CB 0.782 69.153 68.868 -0.828 0.000 0.938 70 T HN 0.400 nan 8.240 nan 0.000 0.444 71 I N 3.665 124.113 120.570 -0.203 0.000 2.352 71 I HA 0.217 4.386 4.170 -0.000 0.000 0.290 71 I C 1.195 177.200 176.117 -0.185 0.000 1.036 71 I CA -0.230 60.985 61.300 -0.141 0.000 1.336 71 I CB 0.499 38.409 38.000 -0.150 0.000 1.407 71 I HN 0.881 nan 8.210 nan 0.000 0.497 72 C N 1.428 120.703 119.300 -0.041 0.000 3.772 72 C HA 0.326 4.786 4.460 -0.000 0.000 0.293 72 C C 1.121 176.214 174.990 0.172 0.000 1.659 72 C CA -0.171 58.863 59.018 0.027 0.000 1.810 72 C CB -1.805 25.953 27.740 0.030 0.000 3.059 72 C HN 0.721 nan 8.230 nan 0.000 0.617 73 T N -0.147 114.537 114.554 0.217 0.000 2.652 73 T HA 0.381 4.730 4.350 -0.000 0.000 0.319 73 T C -2.647 172.236 174.700 0.306 0.000 1.029 73 T CA -0.600 61.647 62.100 0.244 0.000 0.990 73 T CB -0.873 68.144 68.868 0.249 0.000 1.098 73 T HN 0.150 nan 8.240 nan 0.000 0.520 74 P HA 0.216 nan 4.420 nan 0.000 0.263 74 P C -0.396 176.898 177.300 -0.009 0.000 1.175 74 P CA 0.034 63.225 63.100 0.152 0.000 0.761 74 P CB 0.056 31.830 31.700 0.122 0.000 0.794 75 A N 3.151 125.857 122.820 -0.190 0.000 3.065 75 A HA 0.048 4.368 4.320 -0.000 0.000 0.262 75 A C 0.113 177.255 177.584 -0.737 0.000 1.901 75 A CA 0.844 52.386 52.037 -0.825 0.000 1.475 75 A CB -1.342 17.409 19.000 -0.414 0.000 0.984 75 A HN 0.699 nan 8.150 nan 0.000 0.618 76 H N -1.444 117.364 119.070 -0.436 0.000 1.829 76 H HA -0.003 4.553 4.556 -0.000 0.000 0.154 76 H C 2.115 177.396 175.328 -0.077 0.000 0.995 76 H CA 0.812 56.749 56.048 -0.186 0.000 0.966 76 H CB -0.038 29.659 29.762 -0.108 0.000 0.844 76 H HN 0.504 nan 8.280 nan 0.000 0.340 77 T N -0.779 113.846 114.554 0.118 0.000 3.155 77 T HA -0.102 4.248 4.350 -0.000 0.000 0.264 77 T C 1.218 176.028 174.700 0.182 0.000 1.160 77 T CA 1.029 63.209 62.100 0.132 0.000 1.075 77 T CB -0.450 68.498 68.868 0.134 0.000 0.921 77 T HN 0.463 nan 8.240 nan 0.000 0.533 78 H N -0.250 118.865 119.070 0.075 0.000 2.251 78 H HA -0.163 4.393 4.556 -0.000 0.000 0.294 78 H C 2.078 177.409 175.328 0.006 0.000 1.078 78 H CA 1.842 57.915 56.048 0.042 0.000 1.246 78 H CB -0.345 29.443 29.762 0.043 0.000 1.358 78 H HN 0.414 nan 8.280 nan 0.000 0.488 79 Y N 1.568 121.897 120.300 0.049 0.000 2.128 79 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 79 Y C 2.647 178.501 175.900 -0.077 0.000 1.154 79 Y CA 2.164 60.219 58.100 -0.074 0.000 1.149 79 Y CB -0.786 37.630 38.460 -0.073 0.000 0.976 79 Y HN 0.359 nan 8.280 nan 0.000 0.505 80 E N 0.732 120.841 120.200 -0.151 0.000 2.058 80 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 80 E C 2.119 178.592 176.600 -0.211 0.000 0.997 80 E CA 1.946 58.210 56.400 -0.227 0.000 0.801 80 E CB -1.204 28.475 29.700 -0.034 0.000 0.746 80 E HN 0.657 nan 8.360 nan 0.000 0.450 81 L N -0.503 120.661 121.223 -0.098 0.000 2.313 81 L HA 0.147 4.487 4.340 -0.000 0.000 0.214 81 L C 3.000 179.801 176.870 -0.115 0.000 1.119 81 L CA 0.660 55.452 54.840 -0.082 0.000 0.809 81 L CB -0.202 41.860 42.059 0.005 0.000 0.933 81 L HN 0.457 nan 8.230 nan 0.000 0.449 82 A N 1.774 124.505 122.820 -0.148 0.000 1.832 82 A HA -0.207 4.113 4.320 -0.000 0.000 0.214 82 A C 2.236 179.706 177.584 -0.189 0.000 1.200 82 A CA 1.748 53.697 52.037 -0.146 0.000 0.610 82 A CB -0.460 18.445 19.000 -0.158 0.000 0.842 82 A HN 0.466 nan 8.150 nan 0.000 0.444 83 K N -0.537 119.661 120.400 -0.337 0.000 2.515 83 K HA -0.063 4.257 4.320 -0.000 0.000 0.196 83 K C 1.557 178.030 176.600 -0.212 0.000 1.038 83 K CA 1.543 57.657 56.287 -0.288 0.000 0.967 83 K CB -0.024 32.216 32.500 -0.433 0.000 0.780 83 K HN 0.278 nan 8.250 nan 0.000 0.483 84 K N 1.270 121.550 120.400 -0.201 0.000 2.067 84 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 84 K C 1.842 178.372 176.600 -0.116 0.000 1.048 84 K CA 0.894 57.090 56.287 -0.152 0.000 0.954 84 K CB -0.186 32.224 32.500 -0.149 0.000 0.737 84 K HN 0.077 nan 8.250 nan 0.000 0.444 85 V N 0.772 120.623 119.914 -0.106 0.000 2.871 85 V HA -0.015 4.105 4.120 -0.000 0.000 0.256 85 V C 1.636 177.693 176.094 -0.061 0.000 1.082 85 V CA 1.118 63.369 62.300 -0.081 0.000 1.105 85 V CB -0.250 31.530 31.823 -0.072 0.000 0.713 85 V HN 0.337 nan 8.190 nan 0.000 0.473 86 I N -0.735 119.797 120.570 -0.063 0.000 2.353 86 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 86 I C 2.177 178.266 176.117 -0.046 0.000 1.119 86 I CA 0.808 62.083 61.300 -0.042 0.000 1.417 86 I CB -0.433 37.544 38.000 -0.037 0.000 1.078 86 I HN 0.264 nan 8.210 nan 0.000 0.421 87 L N 1.012 122.197 121.223 -0.063 0.000 2.349 87 L HA -0.023 4.317 4.340 -0.000 0.000 0.220 87 L C 1.258 178.100 176.870 -0.048 0.000 1.130 87 L CA 0.861 55.667 54.840 -0.057 0.000 0.791 87 L CB -1.071 40.947 42.059 -0.070 0.000 0.918 87 L HN 0.202 nan 8.230 nan 0.000 0.444 88 A N -1.484 121.306 122.820 -0.049 0.000 2.306 88 A HA 0.644 4.964 4.320 -0.000 0.000 0.330 88 A C 0.888 178.452 177.584 -0.034 0.000 1.146 88 A CA -0.060 51.951 52.037 -0.043 0.000 0.827 88 A CB 0.469 19.439 19.000 -0.050 0.000 1.178 88 A HN 0.181 nan 8.150 nan 0.000 0.490 89 G N 0.360 109.144 108.800 -0.028 0.000 2.909 89 G HA2 0.532 4.492 3.960 -0.000 0.000 0.269 89 G HA3 0.532 4.492 3.960 -0.000 0.000 0.269 89 G C 0.154 175.041 174.900 -0.021 0.000 0.726 89 G CA 0.754 45.841 45.100 -0.022 0.000 2.082 89 G HN 1.234 nan 8.290 nan 0.000 0.588 90 K N 0.383 120.770 120.400 -0.021 0.000 2.535 90 K HA 0.713 5.033 4.320 -0.000 0.000 0.251 90 K C 0.028 176.621 176.600 -0.012 0.000 0.942 90 K CA -0.652 55.623 56.287 -0.019 0.000 0.798 90 K CB 1.299 33.783 32.500 -0.027 0.000 1.267 90 K HN 0.285 nan 8.250 nan 0.000 0.434 91 S N 0.561 116.260 115.700 -0.003 0.000 2.579 91 S HA 0.507 4.977 4.470 -0.000 0.000 0.275 91 S C 0.191 174.800 174.600 0.016 0.000 1.345 91 S CA -0.406 57.800 58.200 0.010 0.000 1.031 91 S CB 0.755 63.964 63.200 0.014 0.000 0.892 91 S HN 0.655 nan 8.310 nan 0.000 0.529 92 V N 3.031 122.968 119.914 0.038 0.000 2.540 92 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 92 V C -0.421 175.727 176.094 0.089 0.000 1.035 92 V CA -0.570 61.760 62.300 0.050 0.000 0.873 92 V CB 1.363 33.226 31.823 0.067 0.000 0.992 92 V HN 0.746 nan 8.190 nan 0.000 0.428 93 I N 4.542 125.156 120.570 0.074 0.000 2.502 93 I HA 0.346 4.516 4.170 -0.000 0.000 0.276 93 I C -0.487 175.662 176.117 0.054 0.000 1.057 93 I CA -0.515 60.861 61.300 0.127 0.000 1.163 93 I CB 1.589 39.695 38.000 0.175 0.000 1.288 93 I HN 0.364 nan 8.210 nan 0.000 0.479 94 V N 5.303 125.293 119.914 0.126 0.000 2.607 94 V HA 0.270 4.390 4.120 -0.000 0.000 0.289 94 V C 0.609 176.732 176.094 0.048 0.000 1.053 94 V CA -0.629 61.722 62.300 0.086 0.000 0.996 94 V CB 1.364 33.387 31.823 0.334 0.000 0.995 94 V HN 0.607 nan 8.190 nan 0.000 0.476 95 E N 2.802 122.923 120.200 -0.131 0.000 2.312 95 E HA 0.259 4.609 4.350 -0.000 0.000 0.259 95 E C -0.261 176.363 176.600 0.039 0.000 1.122 95 E CA -0.864 55.511 56.400 -0.041 0.000 0.922 95 E CB 0.894 30.546 29.700 -0.080 0.000 1.109 95 E HN 0.611 nan 8.360 nan 0.000 0.442 96 K N 1.580 122.045 120.400 0.108 0.000 2.322 96 K HA 0.264 4.584 4.320 -0.000 0.000 0.283 96 K C -2.743 174.001 176.600 0.239 0.000 1.042 96 K CA -1.736 54.625 56.287 0.124 0.000 0.958 96 K CB 0.165 32.637 32.500 -0.047 0.000 0.984 96 K HN 0.042 nan 8.250 nan 0.000 0.473 97 P HA 0.091 nan 4.420 nan 0.000 0.276 97 P C 0.057 177.563 177.300 0.343 0.000 1.230 97 P CA -0.502 62.739 63.100 0.236 0.000 0.776 97 P CB 0.250 32.032 31.700 0.137 0.000 0.888 98 F N 2.920 122.937 119.950 0.111 0.000 2.234 98 F HA 0.052 4.579 4.527 -0.000 0.000 0.299 98 F C 0.147 176.036 175.800 0.149 0.000 1.087 98 F CA 0.689 58.746 58.000 0.096 0.000 1.340 98 F CB 0.165 39.198 39.000 0.055 0.000 1.031 98 F HN 0.217 nan 8.300 nan 0.000 0.500 99 C N 1.369 120.660 119.300 -0.015 0.000 3.241 99 C HA 0.164 4.624 4.460 -0.000 0.000 0.348 99 C C 0.920 175.904 174.990 -0.010 0.000 1.180 99 C CA -0.756 58.199 59.018 -0.105 0.000 1.273 99 C CB 0.978 28.569 27.740 -0.248 0.000 1.620 99 C HN 0.562 nan 8.230 nan 0.000 0.510 100 D N 1.373 121.741 120.400 -0.054 0.000 2.078 100 D HA -0.091 4.549 4.640 -0.000 0.000 0.193 100 D C 0.694 176.932 176.300 -0.103 0.000 0.990 100 D CA 1.829 55.770 54.000 -0.099 0.000 0.827 100 D CB -0.324 40.389 40.800 -0.145 0.000 0.975 100 D HN 0.679 nan 8.370 nan 0.000 0.451 101 T N -2.468 111.977 114.554 -0.181 0.000 2.949 101 T HA 0.374 4.724 4.350 -0.000 0.000 0.287 101 T C 1.055 175.698 174.700 -0.094 0.000 1.034 101 T CA -0.495 61.499 62.100 -0.177 0.000 1.018 101 T CB 2.229 70.893 68.868 -0.341 0.000 1.135 101 T HN -0.051 nan 8.240 nan 0.000 0.532 102 V N 0.821 120.701 119.914 -0.057 0.000 2.548 102 V HA -0.088 4.032 4.120 -0.000 0.000 0.249 102 V C 2.094 178.195 176.094 0.011 0.000 1.055 102 V CA 2.041 64.343 62.300 0.003 0.000 1.065 102 V CB -1.024 30.809 31.823 0.017 0.000 0.681 102 V HN 0.913 nan 8.190 nan 0.000 0.462 103 E N -0.735 119.443 120.200 -0.035 0.000 2.072 103 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 103 E C 2.174 178.822 176.600 0.079 0.000 0.982 103 E CA 1.551 57.956 56.400 0.008 0.000 0.803 103 E CB -0.559 29.124 29.700 -0.028 0.000 0.755 103 E HN 0.680 nan 8.360 nan 0.000 0.453 104 H N 0.502 119.472 119.070 -0.167 0.000 2.387 104 H HA 0.055 4.611 4.556 -0.000 0.000 0.299 104 H C 1.958 177.228 175.328 -0.096 0.000 1.099 104 H CA 1.282 57.166 56.048 -0.273 0.000 1.315 104 H CB -0.650 28.678 29.762 -0.722 0.000 1.380 104 H HN 0.270 nan 8.280 nan 0.000 0.513 105 A N 0.780 123.630 122.820 0.050 0.000 1.841 105 A HA -0.197 4.123 4.320 -0.000 0.000 0.214 105 A C 2.310 180.001 177.584 0.177 0.000 1.195 105 A CA 1.861 53.946 52.037 0.079 0.000 0.611 105 A CB -0.494 18.624 19.000 0.197 0.000 0.835 105 A HN 0.383 nan 8.150 nan 0.000 0.443 106 K N -0.029 120.458 120.400 0.145 0.000 2.211 106 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 106 K C 1.931 178.602 176.600 0.118 0.000 1.047 106 K CA 1.679 58.044 56.287 0.129 0.000 0.935 106 K CB -0.110 32.446 32.500 0.093 0.000 0.728 106 K HN 0.683 nan 8.250 nan 0.000 0.452 107 E N 0.054 120.324 120.200 0.118 0.000 2.001 107 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 107 E C 1.743 178.406 176.600 0.105 0.000 0.994 107 E CA 1.182 57.648 56.400 0.110 0.000 0.815 107 E CB -0.060 29.721 29.700 0.135 0.000 0.770 107 E HN 0.142 nan 8.360 nan 0.000 0.453 108 L N 1.190 122.483 121.223 0.116 0.000 2.103 108 L HA -0.257 4.082 4.340 -0.000 0.000 0.215 108 L C 2.411 179.362 176.870 0.135 0.000 1.080 108 L CA 1.467 56.363 54.840 0.092 0.000 0.764 108 L CB -0.970 41.117 42.059 0.047 0.000 0.890 108 L HN 0.325 nan 8.230 nan 0.000 0.435 109 L N -1.485 119.846 121.223 0.180 0.000 2.017 109 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 109 L C 2.664 179.591 176.870 0.096 0.000 1.073 109 L CA 1.356 56.293 54.840 0.160 0.000 0.745 109 L CB -0.856 41.301 42.059 0.163 0.000 0.894 109 L HN 0.296 nan 8.230 nan 0.000 0.432 110 A N -0.022 122.847 122.820 0.082 0.000 1.877 110 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 110 A C 2.318 179.929 177.584 0.044 0.000 1.186 110 A CA 1.559 53.630 52.037 0.056 0.000 0.620 110 A CB -0.844 18.187 19.000 0.053 0.000 0.822 110 A HN 0.380 nan 8.150 nan 0.000 0.443 111 L N -0.634 120.614 121.223 0.043 0.000 2.012 111 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 111 L C 2.612 179.496 176.870 0.023 0.000 1.073 111 L CA 1.644 56.498 54.840 0.024 0.000 0.748 111 L CB -0.692 41.373 42.059 0.010 0.000 0.891 111 L HN 0.482 nan 8.230 nan 0.000 0.431 112 G N -0.705 108.118 108.800 0.039 0.000 2.418 112 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 112 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 112 G C 1.596 176.512 174.900 0.027 0.000 1.158 112 G CA 0.634 45.756 45.100 0.037 0.000 0.771 112 G HN 0.343 nan 8.290 nan 0.000 0.545 113 R N 0.720 121.239 120.500 0.031 0.000 2.120 113 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 113 R C 2.572 178.880 176.300 0.014 0.000 1.123 113 R CA 1.601 57.714 56.100 0.022 0.000 0.975 113 R CB -0.178 30.137 30.300 0.026 0.000 0.866 113 R HN 0.723 nan 8.270 nan 0.000 0.446 114 E N -0.081 120.127 120.200 0.014 0.000 2.276 114 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 114 E C 1.576 178.178 176.600 0.003 0.000 0.983 114 E CA 0.194 56.599 56.400 0.008 0.000 0.861 114 E CB 0.103 29.808 29.700 0.009 0.000 0.817 114 E HN -0.083 nan 8.360 nan 0.000 0.485 115 K N 0.846 121.248 120.400 0.003 0.000 2.439 115 K HA -0.008 4.311 4.320 -0.000 0.000 0.197 115 K C 0.888 177.485 176.600 -0.004 0.000 1.041 115 K CA 0.887 57.172 56.287 -0.003 0.000 0.970 115 K CB -0.028 32.468 32.500 -0.006 0.000 0.773 115 K HN 0.414 nan 8.250 nan 0.000 0.479 116 G N 0.957 109.756 108.800 -0.001 0.000 2.171 116 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.238 116 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.238 116 G C 0.003 174.900 174.900 -0.005 0.000 1.039 116 G CA 0.437 45.535 45.100 -0.004 0.000 0.759 116 G HN 0.278 nan 8.290 nan 0.000 0.501 117 V N -3.748 116.166 119.914 0.000 0.000 3.141 117 V HA 0.913 5.033 4.120 -0.000 0.000 0.312 117 V C 0.383 176.482 176.094 0.009 0.000 1.157 117 V CA -1.273 61.028 62.300 0.002 0.000 1.041 117 V CB 2.164 33.989 31.823 0.002 0.000 1.071 117 V HN 0.645 nan 8.190 nan 0.000 0.441 118 V N 1.443 121.362 119.914 0.009 0.000 2.465 118 V HA 0.665 4.785 4.120 -0.000 0.000 0.279 118 V C -0.209 175.906 176.094 0.034 0.000 1.045 118 V CA -0.318 61.989 62.300 0.012 0.000 0.938 118 V CB 1.258 33.080 31.823 -0.002 0.000 0.986 118 V HN 0.747 nan 8.190 nan 0.000 0.467 119 V N 6.570 126.511 119.914 0.045 0.000 2.524 119 V HA 0.675 4.795 4.120 -0.000 0.000 0.297 119 V C -0.362 175.748 176.094 0.028 0.000 1.035 119 V CA -0.373 61.980 62.300 0.087 0.000 0.867 119 V CB 1.544 33.460 31.823 0.155 0.000 1.004 119 V HN 1.016 nan 8.190 nan 0.000 0.426 120 M N 4.642 124.235 119.600 -0.011 0.000 2.578 120 M HA 0.803 5.283 4.480 -0.000 0.000 0.276 120 M C -3.293 172.894 176.300 -0.189 0.000 1.245 120 M CA -1.836 53.359 55.300 -0.175 0.000 0.871 120 M CB 2.660 35.221 32.600 -0.065 0.000 1.722 120 M HN 0.240 nan 8.290 nan 0.000 0.473 121 P HA 0.144 nan 4.420 nan 0.000 0.274 121 P C -1.757 175.578 177.300 0.057 0.000 1.231 121 P CA 0.001 62.966 63.100 -0.225 0.000 0.790 121 P CB 0.220 31.701 31.700 -0.366 0.000 0.951 122 Y N 2.374 122.566 120.300 -0.180 0.000 2.627 122 Y HA 0.108 4.658 4.550 -0.000 0.000 0.347 122 Y C 0.129 175.733 175.900 -0.494 0.000 1.099 122 Y CA 0.053 57.804 58.100 -0.582 0.000 1.408 122 Y CB -0.149 38.023 38.460 -0.480 0.000 1.247 122 Y HN 0.214 nan 8.280 nan 0.000 0.506 123 Q N 5.239 124.672 119.800 -0.612 0.000 3.008 123 Q HA 0.060 4.400 4.340 -0.000 0.000 0.307 123 Q C 0.835 176.526 176.000 -0.514 0.000 1.273 123 Q CA -0.232 55.341 55.803 -0.383 0.000 1.091 123 Q CB -0.099 28.560 28.738 -0.132 0.000 1.393 123 Q HN 0.813 nan 8.270 nan 0.000 0.521 124 N N 0.787 118.882 118.700 -1.009 0.000 2.289 124 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 124 N C 0.964 176.322 175.510 -0.253 0.000 1.016 124 N CA 0.765 53.354 53.050 -0.768 0.000 0.872 124 N CB 0.047 37.799 38.487 -1.225 0.000 0.973 124 N HN 0.172 nan 8.380 nan 0.000 0.433 125 R N 0.643 120.937 120.500 -0.344 0.000 2.357 125 R HA 0.112 4.452 4.340 -0.000 0.000 0.202 125 R C 1.446 177.645 176.300 -0.168 0.000 1.047 125 R CA 0.103 56.100 56.100 -0.172 0.000 1.034 125 R CB -0.236 29.884 30.300 -0.300 0.000 0.875 125 R HN 0.445 nan 8.270 nan 0.000 0.473 126 R N -0.427 119.896 120.500 -0.296 0.000 2.307 126 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 126 R C 0.293 176.267 176.300 -0.544 0.000 1.000 126 R CA 0.631 56.382 56.100 -0.583 0.000 1.023 126 R CB 0.182 30.075 30.300 -0.678 0.000 0.908 126 R HN 0.103 nan 8.270 nan 0.000 0.473 127 F N -0.036 120.022 119.950 0.180 0.000 2.735 127 F HA 0.234 4.760 4.527 -0.000 0.000 0.304 127 F C -0.000 175.916 175.800 0.193 0.000 1.119 127 F CA -1.006 57.118 58.000 0.208 0.000 1.280 127 F CB 0.294 39.404 39.000 0.183 0.000 0.994 127 F HN -0.262 nan 8.300 nan 0.000 0.520 128 D N 0.144 120.737 120.400 0.323 0.000 2.382 128 D HA 0.192 4.832 4.640 -0.000 0.000 0.245 128 D C 1.505 177.928 176.300 0.204 0.000 1.120 128 D CA 0.431 54.589 54.000 0.263 0.000 0.890 128 D CB 1.682 42.657 40.800 0.291 0.000 1.201 128 D HN 0.293 nan 8.370 nan 0.000 0.433 129 G N 2.544 111.419 108.800 0.124 0.000 2.480 129 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 129 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 129 G C 1.051 176.004 174.900 0.088 0.000 1.200 129 G CA 1.045 46.198 45.100 0.089 0.000 0.782 129 G HN 0.658 nan 8.290 nan 0.000 0.554 130 D N 0.688 121.177 120.400 0.149 0.000 2.116 130 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 130 D C 2.212 178.491 176.300 -0.036 0.000 0.998 130 D CA 1.288 55.387 54.000 0.165 0.000 0.836 130 D CB -0.719 40.306 40.800 0.374 0.000 0.951 130 D HN 0.379 nan 8.370 nan 0.000 0.449 131 F N 1.765 121.688 119.950 -0.046 0.000 2.134 131 F HA -0.068 4.459 4.527 0.000 0.000 0.299 131 F C 2.332 177.982 175.800 -0.250 0.000 1.097 131 F CA 0.898 58.735 58.000 -0.272 0.000 1.264 131 F CB -0.403 38.580 39.000 -0.029 0.000 1.001 131 F HN -0.166 nan 8.300 nan 0.000 0.479 132 L N -0.041 121.004 121.223 -0.297 0.000 2.127 132 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 132 L C 2.750 179.394 176.870 -0.377 0.000 1.089 132 L CA 1.055 55.678 54.840 -0.361 0.000 0.757 132 L CB -1.124 40.887 42.059 -0.080 0.000 0.899 132 L HN 0.311 nan 8.230 nan 0.000 0.434 133 A N -0.063 122.594 122.820 -0.271 0.000 1.873 133 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 133 A C 2.287 179.655 177.584 -0.360 0.000 1.186 133 A CA 1.709 53.625 52.037 -0.200 0.000 0.616 133 A CB -0.886 18.146 19.000 0.052 0.000 0.823 133 A HN 0.296 nan 8.150 nan 0.000 0.442 134 V N -0.990 118.679 119.914 -0.408 0.000 3.141 134 V HA -0.078 4.041 4.120 -0.000 0.000 0.265 134 V C 1.936 177.691 176.094 -0.564 0.000 1.126 134 V CA 2.421 64.453 62.300 -0.447 0.000 1.141 134 V CB -0.634 30.926 31.823 -0.437 0.000 0.743 134 V HN 0.575 nan 8.190 nan 0.000 0.492 135 K N -0.206 119.748 120.400 -0.744 0.000 2.076 135 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 135 K C 2.342 178.660 176.600 -0.470 0.000 1.051 135 K CA 1.423 57.286 56.287 -0.707 0.000 0.949 135 K CB -0.226 31.699 32.500 -0.958 0.000 0.726 135 K HN 0.633 nan 8.250 nan 0.000 0.443 136 Q N 0.630 120.176 119.800 -0.424 0.000 2.061 136 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 136 Q C 2.008 177.805 176.000 -0.339 0.000 0.984 136 Q CA 1.885 57.501 55.803 -0.312 0.000 0.846 136 Q CB 0.031 28.615 28.738 -0.257 0.000 0.902 136 Q HN 0.193 nan 8.270 nan 0.000 0.421 137 V N 0.220 119.851 119.914 -0.472 0.000 2.287 137 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 137 V C 2.423 178.150 176.094 -0.612 0.000 1.053 137 V CA 1.662 63.585 62.300 -0.629 0.000 1.027 137 V CB -0.567 30.714 31.823 -0.903 0.000 0.646 137 V HN 0.246 nan 8.190 nan 0.000 0.447 138 V N -0.422 119.218 119.914 -0.458 0.000 2.407 138 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 138 V C 2.395 178.317 176.094 -0.287 0.000 1.055 138 V CA 2.179 64.280 62.300 -0.332 0.000 1.049 138 V CB -0.616 31.075 31.823 -0.221 0.000 0.662 138 V HN 0.571 nan 8.190 nan 0.000 0.455 139 E N -0.072 119.962 120.200 -0.276 0.000 2.017 139 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 139 E C 2.371 178.865 176.600 -0.177 0.000 0.997 139 E CA 1.462 57.739 56.400 -0.204 0.000 0.804 139 E CB -0.189 29.401 29.700 -0.184 0.000 0.757 139 E HN 0.648 nan 8.360 nan 0.000 0.448 140 Q N -0.886 118.805 119.800 -0.182 0.000 2.297 140 Q HA -0.114 4.226 4.340 -0.000 0.000 0.208 140 Q C 1.337 177.254 176.000 -0.138 0.000 0.981 140 Q CA 0.772 56.514 55.803 -0.100 0.000 0.876 140 Q CB -0.070 28.681 28.738 0.021 0.000 0.921 140 Q HN 0.486 nan 8.270 nan 0.000 0.446 141 G N 1.353 109.974 108.800 -0.298 0.000 2.212 141 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.267 141 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.267 141 G C 0.397 175.126 174.900 -0.285 0.000 1.002 141 G CA 0.632 45.557 45.100 -0.291 0.000 0.729 141 G HN 0.609 nan 8.290 nan 0.000 0.517 142 F N -1.433 118.373 119.950 -0.240 0.000 2.771 142 F HA 0.472 4.999 4.527 0.000 0.000 0.299 142 F C 1.706 177.317 175.800 -0.314 0.000 1.177 142 F CA 0.153 57.970 58.000 -0.306 0.000 1.450 142 F CB -0.107 38.584 39.000 -0.515 0.000 1.114 142 F HN 0.184 nan 8.300 nan 0.000 0.587 143 L N 0.667 121.594 121.223 -0.492 0.000 2.607 143 L HA 0.418 4.758 4.340 -0.000 0.000 0.228 143 L C 1.498 178.313 176.870 -0.090 0.000 1.123 143 L CA 0.216 54.916 54.840 -0.234 0.000 0.890 143 L CB -0.637 41.240 42.059 -0.304 0.000 1.103 143 L HN 0.520 nan 8.230 nan 0.000 0.468 144 G N 0.682 109.424 108.800 -0.097 0.000 2.598 144 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 144 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 144 G C -0.546 174.323 174.900 -0.053 0.000 1.302 144 G CA -0.486 44.586 45.100 -0.047 0.000 0.903 144 G HN 0.252 nan 8.290 nan 0.000 0.575 145 D N 0.794 121.177 120.400 -0.028 0.000 2.363 145 D HA 0.349 4.989 4.640 -0.000 0.000 0.263 145 D C 0.795 177.072 176.300 -0.038 0.000 1.258 145 D CA 0.175 54.155 54.000 -0.032 0.000 0.907 145 D CB 0.538 41.326 40.800 -0.019 0.000 1.107 145 D HN 0.411 nan 8.370 nan 0.000 0.495 146 I N 2.611 123.142 120.570 -0.065 0.000 2.648 146 I HA -0.032 4.137 4.170 -0.000 0.000 0.284 146 I C 1.700 177.752 176.117 -0.109 0.000 1.153 146 I CA 0.212 61.460 61.300 -0.086 0.000 1.426 146 I CB 0.624 38.542 38.000 -0.135 0.000 1.381 146 I HN 0.391 nan 8.210 nan 0.000 0.571 147 I N 1.286 121.821 120.570 -0.058 0.000 4.323 147 I HA 0.490 4.660 4.170 -0.000 0.000 0.328 147 I C 0.308 176.389 176.117 -0.060 0.000 1.310 147 I CA 0.027 61.294 61.300 -0.054 0.000 1.186 147 I CB 0.454 38.453 38.000 -0.003 0.000 1.130 147 I HN 0.556 nan 8.210 nan 0.000 0.411 148 E N 1.101 121.283 120.200 -0.030 0.000 2.363 148 E HA 0.557 4.907 4.350 -0.000 0.000 0.281 148 E C -1.997 174.593 176.600 -0.018 0.000 0.953 148 E CA -0.667 55.723 56.400 -0.018 0.000 0.778 148 E CB 2.850 32.595 29.700 0.075 0.000 1.220 148 E HN 0.131 nan 8.360 nan 0.000 0.431 149 I N 2.760 123.313 120.570 -0.027 0.000 2.722 149 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 149 I C -1.576 174.573 176.117 0.053 0.000 1.161 149 I CA -0.481 60.838 61.300 0.032 0.000 1.032 149 I CB 2.094 40.136 38.000 0.071 0.000 1.244 149 I HN 0.793 nan 8.210 nan 0.000 0.421 150 E N 3.892 124.140 120.200 0.080 0.000 2.265 150 E HA 0.354 4.704 4.350 -0.000 0.000 0.262 150 E C -1.675 174.932 176.600 0.012 0.000 0.889 150 E CA -0.243 56.182 56.400 0.042 0.000 0.789 150 E CB 1.627 31.363 29.700 0.059 0.000 1.221 150 E HN 0.469 nan 8.360 nan 0.000 0.414 151 S N 3.381 119.024 115.700 -0.095 0.000 2.437 151 S HA 0.430 4.900 4.470 -0.000 0.000 0.305 151 S C -1.167 173.230 174.600 -0.337 0.000 1.109 151 S CA -0.473 57.499 58.200 -0.379 0.000 1.099 151 S CB 0.460 63.502 63.200 -0.264 0.000 1.004 151 S HN 0.553 nan 8.310 nan 0.000 0.475 152 H N 2.744 121.492 119.070 -0.537 0.000 2.651 152 H HA 0.688 5.244 4.556 -0.000 0.000 0.353 152 H C -0.381 174.713 175.328 -0.390 0.000 1.178 152 H CA -0.671 55.107 56.048 -0.450 0.000 1.224 152 H CB 1.330 30.825 29.762 -0.444 0.000 1.702 152 H HN 0.545 nan 8.280 nan 0.000 0.550 153 I N 2.673 123.088 120.570 -0.259 0.000 2.605 153 I HA 0.104 4.274 4.170 -0.000 0.000 0.268 153 I C -1.382 174.462 176.117 -0.454 0.000 1.265 153 I CA -0.414 60.701 61.300 -0.309 0.000 1.049 153 I CB 0.743 38.633 38.000 -0.184 0.000 1.329 153 I HN 0.457 nan 8.210 nan 0.000 0.494 154 D N 3.564 123.685 120.400 -0.466 0.000 2.449 154 D HA 0.692 5.332 4.640 -0.000 0.000 0.250 154 D C -0.961 174.957 176.300 -0.636 0.000 1.050 154 D CA -0.274 53.469 54.000 -0.428 0.000 1.024 154 D CB 2.298 43.034 40.800 -0.106 0.000 1.218 154 D HN 0.111 nan 8.370 nan 0.000 0.566 155 Y N -0.908 119.345 120.300 -0.078 0.000 2.728 155 Y HA 0.470 5.020 4.550 -0.000 0.000 0.330 155 Y C -1.022 174.970 175.900 0.154 0.000 1.234 155 Y CA -1.185 56.914 58.100 -0.001 0.000 1.070 155 Y CB 1.522 39.910 38.460 -0.122 0.000 1.300 155 Y HN 0.265 nan 8.280 nan 0.000 0.467 156 F N 1.862 121.952 119.950 0.232 0.000 2.710 156 F HA 0.517 5.044 4.527 -0.000 0.000 0.345 156 F C -0.809 175.091 175.800 0.166 0.000 1.362 156 F CA -0.633 57.471 58.000 0.174 0.000 1.175 156 F CB 0.353 39.427 39.000 0.124 0.000 1.561 156 F HN 0.366 nan 8.300 nan 0.000 0.593 157 R N 3.860 124.315 120.500 -0.075 0.000 3.194 157 R HA 0.279 4.619 4.340 -0.000 0.000 0.306 157 R C -2.648 173.559 176.300 -0.156 0.000 1.347 157 R CA -1.682 54.370 56.100 -0.080 0.000 1.540 157 R CB 0.252 30.584 30.300 0.054 0.000 1.352 157 R HN 0.221 nan 8.270 nan 0.000 0.621 158 P HA 0.001 nan 4.420 nan 0.000 0.266 158 P C 0.702 177.930 177.300 -0.120 0.000 1.215 158 P CA 0.984 63.932 63.100 -0.253 0.000 0.763 158 P CB 1.321 32.797 31.700 -0.373 0.000 0.806 159 G N 2.102 110.863 108.800 -0.064 0.000 2.238 159 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 159 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 159 G C 1.233 176.126 174.900 -0.011 0.000 0.996 159 G CA 0.406 45.488 45.100 -0.029 0.000 0.632 159 G HN 0.586 nan 8.290 nan 0.000 0.503 160 S N 0.096 115.785 115.700 -0.018 0.000 2.523 160 S HA 0.004 4.474 4.470 -0.000 0.000 0.226 160 S C 1.301 175.899 174.600 -0.003 0.000 1.062 160 S CA 1.316 59.512 58.200 -0.006 0.000 1.207 160 S CB -0.276 62.930 63.200 0.010 0.000 1.151 160 S HN 0.499 nan 8.310 nan 0.000 0.408 161 I N 2.794 123.332 120.570 -0.053 0.000 2.471 161 I HA 0.125 4.295 4.170 -0.000 0.000 0.294 161 I C 0.540 176.663 176.117 0.010 0.000 1.123 161 I CA 0.702 61.983 61.300 -0.032 0.000 1.336 161 I CB -0.582 37.347 38.000 -0.117 0.000 1.430 161 I HN 0.567 nan 8.210 nan 0.000 0.533 162 T N 1.450 116.061 114.554 0.095 0.000 3.748 162 T HA 0.414 4.764 4.350 -0.000 0.000 0.281 162 T C -0.202 174.480 174.700 -0.029 0.000 0.977 162 T CA -0.535 61.590 62.100 0.043 0.000 1.056 162 T CB -0.313 68.563 68.868 0.014 0.000 1.138 162 T HN 0.521 nan 8.240 nan 0.000 0.498 163 H N 0.183 119.247 119.070 -0.010 0.000 3.046 163 H HA 0.503 5.059 4.556 -0.000 0.000 0.361 163 H C -0.714 174.613 175.328 -0.002 0.000 1.235 163 H CA -0.759 55.286 56.048 -0.006 0.000 1.146 163 H CB 1.455 31.213 29.762 -0.006 0.000 1.859 163 H HN 0.285 nan 8.280 nan 0.000 0.548 164 E N 0.932 121.187 120.200 0.091 0.000 2.374 164 E HA 0.633 4.983 4.350 -0.000 0.000 0.260 164 E C -0.589 176.044 176.600 0.054 0.000 1.101 164 E CA -0.385 56.046 56.400 0.052 0.000 0.907 164 E CB 1.232 30.947 29.700 0.024 0.000 1.014 164 E HN 0.612 nan 8.360 nan 0.000 0.427 165 A N 1.998 124.831 122.820 0.022 0.000 2.522 165 A HA 0.369 4.689 4.320 -0.000 0.000 0.294 165 A C -2.717 174.837 177.584 -0.049 0.000 1.001 165 A CA -1.186 50.848 52.037 -0.004 0.000 0.642 165 A CB 0.526 19.530 19.000 0.007 0.000 1.326 165 A HN 0.491 nan 8.150 nan 0.000 0.435 166 P HA 0.152 nan 4.420 nan 0.000 0.270 166 P C 0.496 177.633 177.300 -0.272 0.000 1.223 166 P CA -0.116 62.874 63.100 -0.184 0.000 0.785 166 P CB 0.612 32.198 31.700 -0.189 0.000 0.923 167 K N 1.049 121.174 120.400 -0.458 0.000 2.211 167 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 167 K C 1.044 177.195 176.600 -0.748 0.000 1.047 167 K CA 1.539 57.427 56.287 -0.666 0.000 0.935 167 K CB -0.393 31.264 32.500 -1.404 0.000 0.728 167 K HN 0.212 nan 8.250 nan 0.000 0.452 168 E N 1.658 121.373 120.200 -0.808 0.000 2.333 168 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 168 E C 0.386 176.728 176.600 -0.429 0.000 1.007 168 E CA 1.310 57.180 56.400 -0.884 0.000 0.845 168 E CB 0.023 29.335 29.700 -0.648 0.000 0.766 168 E HN 0.742 nan 8.360 nan 0.000 0.507 169 E N -0.919 119.138 120.200 -0.239 0.000 3.385 169 E HA 0.377 4.727 4.350 -0.000 0.000 0.206 169 E C 0.351 176.969 176.600 0.030 0.000 0.997 169 E CA -0.423 55.933 56.400 -0.072 0.000 1.278 169 E CB 0.653 30.320 29.700 -0.055 0.000 1.165 169 E HN 0.059 nan 8.360 nan 0.000 0.452 170 G N -0.041 108.821 108.800 0.103 0.000 2.667 170 G HA2 0.263 4.223 3.960 -0.000 0.000 0.310 170 G HA3 0.263 4.223 3.960 -0.000 0.000 0.310 170 G C 0.514 175.586 174.900 0.286 0.000 1.259 170 G CA -0.632 44.590 45.100 0.204 0.000 1.019 170 G HN 0.066 nan 8.290 nan 0.000 0.496 171 S N -0.621 115.298 115.700 0.365 0.000 2.368 171 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 171 S C 1.872 176.751 174.600 0.464 0.000 1.030 171 S CA 1.100 59.586 58.200 0.476 0.000 0.999 171 S CB -0.351 63.230 63.200 0.635 0.000 0.844 171 S HN 0.473 nan 8.310 nan 0.000 0.459 172 F N 0.959 121.025 119.950 0.193 0.000 2.269 172 F HA -0.067 4.460 4.527 -0.000 0.000 0.301 172 F C 1.715 177.380 175.800 -0.225 0.000 1.082 172 F CA 0.778 58.566 58.000 -0.353 0.000 1.360 172 F CB -0.436 38.414 39.000 -0.250 0.000 1.041 172 F HN 0.189 nan 8.300 nan 0.000 0.512 173 Y N -0.885 119.343 120.300 -0.120 0.000 2.343 173 Y HA -0.035 4.515 4.550 -0.000 0.000 0.294 173 Y C 2.610 178.412 175.900 -0.164 0.000 1.122 173 Y CA 1.247 59.211 58.100 -0.228 0.000 1.173 173 Y CB -0.567 37.813 38.460 -0.132 0.000 1.077 173 Y HN -0.101 nan 8.280 nan 0.000 0.542 174 S N 0.493 116.267 115.700 0.123 0.000 2.436 174 S HA -0.169 4.301 4.470 -0.000 0.000 0.208 174 S C 1.997 176.641 174.600 0.073 0.000 1.063 174 S CA 1.563 59.824 58.200 0.103 0.000 1.120 174 S CB -0.884 62.422 63.200 0.177 0.000 1.053 174 S HN 0.242 nan 8.310 nan 0.000 0.407 175 L N 1.361 122.711 121.223 0.212 0.000 1.976 175 L HA -0.013 4.326 4.340 -0.000 0.000 0.209 175 L C 2.904 179.880 176.870 0.176 0.000 1.071 175 L CA 1.380 56.390 54.840 0.283 0.000 0.746 175 L CB -1.579 40.702 42.059 0.370 0.000 0.890 175 L HN 0.517 nan 8.230 nan 0.000 0.432 176 G N 0.651 109.531 108.800 0.133 0.000 2.606 176 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.221 176 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.221 176 G C 1.603 176.333 174.900 -0.282 0.000 1.152 176 G CA 1.142 46.154 45.100 -0.147 0.000 0.765 176 G HN 0.320 nan 8.290 nan 0.000 0.595 177 I N 0.372 120.689 120.570 -0.422 0.000 2.335 177 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 177 I C 2.376 178.315 176.117 -0.298 0.000 1.129 177 I CA 1.531 62.571 61.300 -0.433 0.000 1.402 177 I CB -0.605 37.111 38.000 -0.472 0.000 1.069 177 I HN 0.256 nan 8.210 nan 0.000 0.424 178 H N 0.503 119.491 119.070 -0.136 0.000 2.276 178 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 178 H C 2.263 177.518 175.328 -0.122 0.000 1.073 178 H CA 2.357 58.323 56.048 -0.136 0.000 1.311 178 H CB -0.795 28.904 29.762 -0.104 0.000 1.379 178 H HN 0.401 nan 8.280 nan 0.000 0.494 179 T N -0.501 114.102 114.554 0.082 0.000 2.746 179 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 179 T C 2.166 176.888 174.700 0.035 0.000 1.039 179 T CA 1.492 63.625 62.100 0.055 0.000 1.142 179 T CB -0.453 68.460 68.868 0.076 0.000 0.866 179 T HN 0.200 nan 8.240 nan 0.000 0.444 180 M N 1.640 121.246 119.600 0.010 0.000 2.080 180 M HA -0.148 4.332 4.480 -0.000 0.000 0.260 180 M C 2.143 178.432 176.300 -0.019 0.000 1.068 180 M CA 2.531 57.836 55.300 0.009 0.000 1.109 180 M CB -0.445 32.121 32.600 -0.056 0.000 1.342 180 M HN 0.320 nan 8.290 nan 0.000 0.405 181 D N 0.142 120.491 120.400 -0.084 0.000 2.088 181 D HA -0.262 4.378 4.640 -0.000 0.000 0.191 181 D C 2.024 178.227 176.300 -0.161 0.000 0.992 181 D CA 2.529 56.459 54.000 -0.116 0.000 0.831 181 D CB -0.298 40.413 40.800 -0.149 0.000 0.973 181 D HN 0.526 nan 8.370 nan 0.000 0.447 182 R N -0.238 120.086 120.500 -0.293 0.000 2.127 182 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 182 R C 2.120 178.281 176.300 -0.231 0.000 1.134 182 R CA 1.281 57.027 56.100 -0.591 0.000 0.975 182 R CB -0.586 28.891 30.300 -1.372 0.000 0.865 182 R HN 0.274 nan 8.270 nan 0.000 0.447 183 M N 1.025 120.622 119.600 -0.005 0.000 2.175 183 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 183 M C 2.274 178.673 176.300 0.166 0.000 1.063 183 M CA 1.242 56.661 55.300 0.198 0.000 1.119 183 M CB -0.474 32.287 32.600 0.269 0.000 1.377 183 M HN 0.179 nan 8.290 nan 0.000 0.415 184 I N -0.158 120.470 120.570 0.097 0.000 2.406 184 I HA -0.202 3.968 4.170 -0.000 0.000 0.249 184 I C 2.205 178.331 176.117 0.015 0.000 1.122 184 I CA 1.124 62.492 61.300 0.113 0.000 1.431 184 I CB -0.371 37.680 38.000 0.085 0.000 1.087 184 I HN 0.288 nan 8.210 nan 0.000 0.424 185 S N 0.321 115.987 115.700 -0.056 0.000 2.595 185 S HA -0.040 4.430 4.470 -0.000 0.000 0.235 185 S C 1.538 176.060 174.600 -0.131 0.000 0.974 185 S CA 0.617 58.766 58.200 -0.084 0.000 0.942 185 S CB -0.078 63.055 63.200 -0.112 0.000 0.766 185 S HN 0.327 nan 8.310 nan 0.000 0.536 186 L N -1.376 119.707 121.223 -0.233 0.000 2.547 186 L HA 0.547 4.887 4.340 -0.000 0.000 0.218 186 L C 0.979 177.348 176.870 -0.835 0.000 1.048 186 L CA 1.000 55.501 54.840 -0.566 0.000 0.859 186 L CB -0.024 41.572 42.059 -0.772 0.000 1.128 186 L HN 0.320 nan 8.230 nan 0.000 0.483 187 F N -1.069 118.841 119.950 -0.067 0.000 2.712 187 F HA 0.634 5.161 4.527 -0.000 0.000 0.297 187 F C 1.405 177.196 175.800 -0.015 0.000 1.114 187 F CA 0.270 58.161 58.000 -0.181 0.000 1.305 187 F CB -0.121 38.558 39.000 -0.536 0.000 1.086 187 F HN 0.058 nan 8.300 nan 0.000 0.599 188 G N 0.743 109.680 108.800 0.229 0.000 2.378 188 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.198 188 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.198 188 G C -0.853 174.242 174.900 0.324 0.000 1.223 188 G CA -0.927 44.323 45.100 0.251 0.000 1.088 188 G HN 0.229 nan 8.290 nan 0.000 0.530 189 R N 1.394 122.029 120.500 0.225 0.000 2.198 189 R HA 0.534 4.874 4.340 -0.000 0.000 0.339 189 R C -2.207 174.067 176.300 -0.043 0.000 1.020 189 R CA -1.408 54.755 56.100 0.104 0.000 0.864 189 R CB 0.576 30.913 30.300 0.062 0.000 1.105 189 R HN 0.329 nan 8.270 nan 0.000 0.463 190 P HA -0.010 nan 4.420 nan 0.000 0.267 190 P C -0.369 176.729 177.300 -0.337 0.000 1.201 190 P CA -0.048 62.645 63.100 -0.679 0.000 0.775 190 P CB 0.611 32.018 31.700 -0.487 0.000 0.854 191 N N -0.430 118.076 118.700 -0.323 0.000 2.336 191 N HA 0.038 4.778 4.740 -0.000 0.000 0.189 191 N C 0.245 175.652 175.510 -0.171 0.000 1.113 191 N CA 0.663 53.608 53.050 -0.176 0.000 0.858 191 N CB 0.285 38.703 38.487 -0.115 0.000 0.970 191 N HN 0.460 nan 8.380 nan 0.000 0.471 192 T N -0.983 113.464 114.554 -0.178 0.000 2.983 192 T HA 0.305 4.655 4.350 -0.000 0.000 0.357 192 T C -2.063 172.569 174.700 -0.113 0.000 1.830 192 T CA -0.558 61.443 62.100 -0.165 0.000 1.080 192 T CB 0.681 69.437 68.868 -0.187 0.000 1.675 192 T HN -0.270 nan 8.240 nan 0.000 0.497 193 V N 2.735 122.591 119.914 -0.097 0.000 2.876 193 V HA 0.758 4.878 4.120 -0.000 0.000 0.312 193 V C 0.025 175.944 176.094 -0.291 0.000 1.085 193 V CA -0.709 61.480 62.300 -0.185 0.000 0.945 193 V CB 2.427 34.071 31.823 -0.298 0.000 1.017 193 V HN 1.053 nan 8.190 nan 0.000 0.428 194 T N 3.258 117.619 114.554 -0.322 0.000 2.779 194 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 194 T C -1.333 173.150 174.700 -0.362 0.000 0.987 194 T CA -0.133 61.830 62.100 -0.228 0.000 0.966 194 T CB 0.542 69.392 68.868 -0.030 0.000 0.933 194 T HN 0.424 nan 8.240 nan 0.000 0.442 195 Y N 1.592 121.858 120.300 -0.057 0.000 2.364 195 Y HA 0.489 5.039 4.550 -0.000 0.000 0.340 195 Y C 0.341 176.168 175.900 -0.121 0.000 0.975 195 Y CA -1.255 56.754 58.100 -0.151 0.000 1.089 195 Y CB 1.561 39.882 38.460 -0.232 0.000 1.192 195 Y HN 0.556 nan 8.280 nan 0.000 0.454 196 D N 2.784 123.212 120.400 0.046 0.000 2.945 196 D HA 0.304 4.944 4.640 -0.000 0.000 0.340 196 D C -1.396 174.950 176.300 0.077 0.000 1.240 196 D CA -0.093 53.937 54.000 0.050 0.000 0.749 196 D CB -0.089 40.765 40.800 0.089 0.000 1.217 196 D HN 0.311 nan 8.370 nan 0.000 0.514 197 I N 2.021 122.568 120.570 -0.038 0.000 2.428 197 I HA 0.527 4.697 4.170 -0.000 0.000 0.289 197 I C 0.853 176.988 176.117 0.030 0.000 1.019 197 I CA -0.012 61.282 61.300 -0.010 0.000 1.351 197 I CB 0.899 38.730 38.000 -0.281 0.000 1.412 197 I HN 0.258 nan 8.210 nan 0.000 0.513 198 R N 3.554 124.129 120.500 0.125 0.000 2.944 198 R HA 0.393 4.733 4.340 -0.000 0.000 0.270 198 R C -1.684 174.678 176.300 0.103 0.000 0.989 198 R CA -0.985 55.153 56.100 0.064 0.000 0.853 198 R CB 0.824 31.101 30.300 -0.037 0.000 1.430 198 R HN 0.449 nan 8.270 nan 0.000 0.450 199 N N 0.682 119.407 118.700 0.042 0.000 2.531 199 N HA 0.100 4.839 4.740 -0.000 0.000 0.268 199 N C -0.883 174.622 175.510 -0.008 0.000 1.023 199 N CA -0.424 52.652 53.050 0.044 0.000 0.896 199 N CB 1.256 39.764 38.487 0.036 0.000 1.233 199 N HN 0.660 nan 8.380 nan 0.000 0.512 200 N N 2.334 121.027 118.700 -0.012 0.000 2.626 200 N HA -0.054 4.686 4.740 -0.000 0.000 0.193 200 N C 0.437 175.938 175.510 -0.015 0.000 1.213 200 N CA 0.837 53.859 53.050 -0.047 0.000 0.914 200 N CB 0.324 38.785 38.487 -0.043 0.000 0.994 200 N HN 0.638 nan 8.380 nan 0.000 0.447 201 E N -0.812 119.383 120.200 -0.009 0.000 2.444 201 E HA 0.199 4.549 4.350 -0.000 0.000 0.203 201 E C -0.662 175.925 176.600 -0.021 0.000 0.847 201 E CA 0.143 56.535 56.400 -0.013 0.000 1.142 201 E CB 0.955 30.646 29.700 -0.014 0.000 1.125 201 E HN 0.042 nan 8.360 nan 0.000 0.521 202 V N 3.068 122.968 119.914 -0.023 0.000 2.304 202 V HA 0.082 4.201 4.120 -0.000 0.000 0.278 202 V C 0.904 176.985 176.094 -0.022 0.000 1.018 202 V CA -0.225 62.056 62.300 -0.032 0.000 0.814 202 V CB 1.356 33.151 31.823 -0.046 0.000 1.021 202 V HN 0.162 nan 8.190 nan 0.000 0.440 203 E N 3.813 123.999 120.200 -0.023 0.000 2.271 203 E HA -0.258 4.092 4.350 -0.000 0.000 0.209 203 E C 1.810 178.405 176.600 -0.008 0.000 1.046 203 E CA 2.058 58.447 56.400 -0.018 0.000 0.840 203 E CB 0.242 29.930 29.700 -0.020 0.000 0.738 203 E HN 0.903 nan 8.360 nan 0.000 0.470 204 G N -0.917 107.876 108.800 -0.011 0.000 2.945 204 G HA2 0.362 4.322 3.960 -0.000 0.000 0.225 204 G HA3 0.362 4.322 3.960 -0.000 0.000 0.225 204 G C 0.498 175.404 174.900 0.010 0.000 1.046 204 G CA 0.351 45.451 45.100 0.000 0.000 0.842 204 G HN 0.350 nan 8.290 nan 0.000 0.543 205 A N 0.237 123.059 122.820 0.002 0.000 2.455 205 A HA 0.452 4.772 4.320 -0.000 0.000 0.244 205 A C 0.818 178.432 177.584 0.050 0.000 1.099 205 A CA -0.054 51.995 52.037 0.019 0.000 0.786 205 A CB 0.258 19.263 19.000 0.007 0.000 1.051 205 A HN 0.809 nan 8.150 nan 0.000 0.508 206 V N 1.044 120.996 119.914 0.063 0.000 2.788 206 V HA 0.154 4.274 4.120 -0.000 0.000 0.307 206 V C 0.454 176.617 176.094 0.116 0.000 1.069 206 V CA 0.415 62.767 62.300 0.086 0.000 1.173 206 V CB -0.007 31.858 31.823 0.071 0.000 0.925 206 V HN 1.107 nan 8.190 nan 0.000 0.492 207 D N 4.642 125.154 120.400 0.187 0.000 2.531 207 D HA -0.024 4.616 4.640 -0.000 0.000 0.239 207 D C 0.357 176.785 176.300 0.214 0.000 1.144 207 D CA 0.390 54.525 54.000 0.225 0.000 0.869 207 D CB 0.259 41.257 40.800 0.330 0.000 1.160 207 D HN 0.712 nan 8.370 nan 0.000 0.484 208 N N 2.173 120.971 118.700 0.165 0.000 2.291 208 N HA 0.100 4.840 4.740 -0.000 0.000 0.244 208 N C -1.304 174.369 175.510 0.270 0.000 1.216 208 N CA -0.649 52.426 53.050 0.043 0.000 0.879 208 N CB -0.060 38.288 38.487 -0.233 0.000 1.167 208 N HN 0.581 nan 8.380 nan 0.000 0.515 209 Y N 0.825 121.243 120.300 0.197 0.000 2.521 209 Y HA 0.569 5.119 4.550 -0.000 0.000 0.328 209 Y C -2.290 173.711 175.900 0.169 0.000 1.151 209 Y CA -2.033 56.143 58.100 0.126 0.000 1.054 209 Y CB 0.759 39.255 38.460 0.061 0.000 1.338 209 Y HN 0.052 nan 8.280 nan 0.000 0.453 210 F N 2.885 122.794 119.950 -0.068 0.000 2.703 210 F HA 0.610 5.137 4.527 -0.000 0.000 0.308 210 F C -2.163 173.484 175.800 -0.255 0.000 1.126 210 F CA -1.003 56.989 58.000 -0.014 0.000 0.959 210 F CB 1.865 40.795 39.000 -0.116 0.000 1.297 210 F HN 0.401 nan 8.300 nan 0.000 0.441 211 D N 2.956 123.416 120.400 0.101 0.000 2.330 211 D HA 0.429 5.069 4.640 -0.000 0.000 0.249 211 D C -1.735 174.603 176.300 0.063 0.000 1.306 211 D CA 0.021 54.014 54.000 -0.011 0.000 0.956 211 D CB 2.108 42.953 40.800 0.075 0.000 1.261 211 D HN 0.494 nan 8.370 nan 0.000 0.544 212 V N 1.986 121.965 119.914 0.108 0.000 2.417 212 V HA 0.785 4.905 4.120 -0.000 0.000 0.291 212 V C 0.828 176.917 176.094 -0.008 0.000 1.024 212 V CA -0.691 61.609 62.300 0.001 0.000 0.861 212 V CB 1.841 33.677 31.823 0.022 0.000 0.985 212 V HN 0.520 nan 8.190 nan 0.000 0.436 213 G N 4.832 113.601 108.800 -0.052 0.000 2.470 213 G HA2 0.687 4.647 3.960 -0.000 0.000 0.320 213 G HA3 0.687 4.647 3.960 -0.000 0.000 0.320 213 G C -0.995 173.901 174.900 -0.005 0.000 1.245 213 G CA -0.650 44.436 45.100 -0.025 0.000 0.935 213 G HN 0.626 nan 8.290 nan 0.000 0.476 214 L N 2.457 123.674 121.223 -0.010 0.000 2.265 214 L HA 0.398 4.737 4.340 -0.000 0.000 0.289 214 L C -0.397 176.441 176.870 -0.053 0.000 1.033 214 L CA -1.011 53.828 54.840 -0.001 0.000 0.814 214 L CB 1.041 43.151 42.059 0.085 0.000 1.203 214 L HN 0.471 nan 8.230 nan 0.000 0.423 215 H N 2.350 121.321 119.070 -0.166 0.000 2.502 215 H HA 0.347 4.903 4.556 -0.000 0.000 0.327 215 H C -1.104 174.056 175.328 -0.280 0.000 1.099 215 H CA 0.037 56.016 56.048 -0.114 0.000 1.323 215 H CB 0.940 30.645 29.762 -0.095 0.000 1.450 215 H HN 0.349 nan 8.280 nan 0.000 0.502 216 Y N 2.215 122.529 120.300 0.024 0.000 2.562 216 Y HA 0.371 4.921 4.550 -0.000 0.000 0.363 216 Y C 1.103 177.007 175.900 0.008 0.000 0.991 216 Y CA 0.136 58.239 58.100 0.005 0.000 1.121 216 Y CB 0.625 39.059 38.460 -0.044 0.000 1.159 216 Y HN 1.099 nan 8.280 nan 0.000 0.651 217 G N 1.139 110.004 108.800 0.108 0.000 2.512 217 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.254 217 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.254 217 G C 0.671 175.619 174.900 0.080 0.000 1.199 217 G CA 0.421 45.567 45.100 0.077 0.000 0.941 217 G HN 0.535 nan 8.290 nan 0.000 0.569 218 N N -0.281 118.454 118.700 0.058 0.000 2.368 218 N HA 0.024 4.764 4.740 -0.000 0.000 0.176 218 N C 2.278 177.813 175.510 0.041 0.000 1.021 218 N CA 0.753 53.833 53.050 0.050 0.000 0.888 218 N CB 0.053 38.559 38.487 0.033 0.000 0.995 218 N HN 0.510 nan 8.380 nan 0.000 0.437 219 Q N 0.656 120.476 119.800 0.032 0.000 1.896 219 Q HA -0.024 4.316 4.340 -0.000 0.000 0.205 219 Q C 0.448 176.437 176.000 -0.017 0.000 0.978 219 Q CA 0.757 56.564 55.803 0.006 0.000 0.850 219 Q CB -0.262 28.474 28.738 -0.003 0.000 0.908 219 Q HN 0.167 nan 8.270 nan 0.000 0.431 220 L N 1.378 122.586 121.223 -0.025 0.000 2.371 220 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 220 L C -0.557 176.295 176.870 -0.030 0.000 1.124 220 L CA 0.644 55.426 54.840 -0.096 0.000 0.816 220 L CB 0.787 42.697 42.059 -0.247 0.000 1.129 220 L HN -0.043 nan 8.230 nan 0.000 0.448 221 K N 5.379 125.704 120.400 -0.125 0.000 2.606 221 K HA 0.315 4.635 4.320 -0.000 0.000 0.259 221 K C -1.708 174.803 176.600 -0.148 0.000 1.001 221 K CA -0.465 55.715 56.287 -0.178 0.000 0.881 221 K CB 1.145 33.451 32.500 -0.323 0.000 1.288 221 K HN 0.591 nan 8.250 nan 0.000 0.452 222 I N 0.673 121.201 120.570 -0.070 0.000 2.441 222 I HA 0.549 4.719 4.170 -0.000 0.000 0.295 222 I C -0.767 175.345 176.117 -0.008 0.000 0.994 222 I CA -0.190 61.094 61.300 -0.026 0.000 1.144 222 I CB 1.529 39.559 38.000 0.050 0.000 1.314 222 I HN 0.349 nan 8.210 nan 0.000 0.445 223 K N 6.759 127.154 120.400 -0.009 0.000 2.221 223 K HA 0.745 5.065 4.320 -0.000 0.000 0.258 223 K C -1.389 175.190 176.600 -0.035 0.000 0.944 223 K CA -0.618 55.653 56.287 -0.028 0.000 0.823 223 K CB 2.177 34.646 32.500 -0.052 0.000 1.113 223 K HN 0.590 nan 8.250 nan 0.000 0.431 224 L N 3.442 124.658 121.223 -0.012 0.000 2.362 224 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 224 L C -0.661 176.154 176.870 -0.093 0.000 0.998 224 L CA -0.805 54.043 54.840 0.014 0.000 0.820 224 L CB 1.446 43.633 42.059 0.214 0.000 1.270 224 L HN 0.631 nan 8.230 nan 0.000 0.415 225 K N 1.025 121.148 120.400 -0.462 0.000 2.557 225 K HA 0.720 5.040 4.320 -0.000 0.000 0.261 225 K C -1.483 174.428 176.600 -1.149 0.000 0.932 225 K CA -0.678 55.036 56.287 -0.954 0.000 0.829 225 K CB 2.201 34.171 32.500 -0.883 0.000 1.358 225 K HN 0.342 nan 8.250 nan 0.000 0.430 226 T N 1.550 115.186 114.554 -1.531 0.000 2.876 226 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 226 T C -1.292 172.945 174.700 -0.772 0.000 1.014 226 T CA -0.724 60.818 62.100 -0.930 0.000 0.986 226 T CB 1.279 69.773 68.868 -0.624 0.000 1.021 226 T HN 0.661 nan 8.240 nan 0.000 0.458 227 N N 0.041 118.525 118.700 -0.359 0.000 2.367 227 N HA 0.216 4.956 4.740 -0.000 0.000 0.278 227 N C -0.617 174.976 175.510 0.139 0.000 1.117 227 N CA -0.520 52.500 53.050 -0.050 0.000 0.867 227 N CB 1.461 39.921 38.487 -0.045 0.000 1.649 227 N HN 0.714 nan 8.380 nan 0.000 0.479 228 H N 2.248 121.413 119.070 0.159 0.000 2.542 228 H HA 0.312 4.868 4.556 -0.000 0.000 0.283 228 H C -0.054 175.350 175.328 0.126 0.000 1.059 228 H CA 0.186 56.345 56.048 0.185 0.000 1.162 228 H CB 1.225 31.070 29.762 0.139 0.000 1.539 228 H HN 0.307 nan 8.280 nan 0.000 0.543 229 I N 1.463 122.199 120.570 0.277 0.000 3.158 229 I HA 0.086 4.256 4.170 -0.000 0.000 0.344 229 I C -0.264 176.123 176.117 0.451 0.000 1.459 229 I CA -0.053 61.414 61.300 0.280 0.000 0.956 229 I CB 1.017 39.139 38.000 0.204 0.000 1.793 229 I HN -0.169 nan 8.210 nan 0.000 0.522 230 V N 1.846 122.044 119.914 0.473 0.000 2.293 230 V HA 0.510 4.630 4.120 -0.000 0.000 0.275 230 V C 1.260 177.505 176.094 0.253 0.000 1.021 230 V CA -0.209 62.297 62.300 0.343 0.000 0.815 230 V CB 1.074 33.079 31.823 0.304 0.000 1.025 230 V HN 0.496 nan 8.190 nan 0.000 0.448 231 A N 4.323 127.158 122.820 0.025 0.000 1.970 231 A HA 0.065 4.385 4.320 -0.000 0.000 0.216 231 A C 1.238 178.719 177.584 -0.171 0.000 1.170 231 A CA 0.887 52.716 52.037 -0.346 0.000 0.645 231 A CB 0.086 18.776 19.000 -0.517 0.000 0.816 231 A HN 0.617 nan 8.150 nan 0.000 0.447 232 K N 1.666 122.008 120.400 -0.097 0.000 2.507 232 K HA 0.224 4.544 4.320 -0.000 0.000 0.253 232 K C -1.420 175.142 176.600 -0.062 0.000 0.969 232 K CA -0.640 55.597 56.287 -0.084 0.000 0.908 232 K CB 0.577 33.014 32.500 -0.105 0.000 1.127 232 K HN 0.239 nan 8.250 nan 0.000 0.437 233 D N 2.700 123.101 120.400 0.001 0.000 2.449 233 D HA -0.080 4.559 4.640 -0.000 0.000 0.236 233 D C 0.143 176.475 176.300 0.055 0.000 1.149 233 D CA 0.894 54.930 54.000 0.059 0.000 0.878 233 D CB 0.427 41.258 40.800 0.051 0.000 1.198 233 D HN 0.327 nan 8.370 nan 0.000 0.446 234 Y N 0.989 121.189 120.300 -0.167 0.000 2.289 234 Y HA 0.226 4.776 4.550 -0.000 0.000 0.332 234 Y C -1.408 174.251 175.900 -0.402 0.000 1.324 234 Y CA -1.858 56.046 58.100 -0.327 0.000 1.478 234 Y CB -0.183 37.772 38.460 -0.842 0.000 1.378 234 Y HN 0.192 nan 8.280 nan 0.000 0.558 235 P HA 0.152 nan 4.420 nan 0.000 0.277 235 P C 0.022 177.039 177.300 -0.471 0.000 1.240 235 P CA -0.335 62.253 63.100 -0.853 0.000 0.798 235 P CB 1.296 32.278 31.700 -1.196 0.000 0.979 236 R N 1.496 121.802 120.500 -0.324 0.000 2.127 236 R HA 0.023 4.363 4.340 -0.000 0.000 0.238 236 R C -0.075 175.972 176.300 -0.422 0.000 1.134 236 R CA 1.640 57.578 56.100 -0.271 0.000 0.975 236 R CB -0.463 29.798 30.300 -0.065 0.000 0.865 236 R HN 0.477 nan 8.270 nan 0.000 0.447 237 F N -1.103 118.735 119.950 -0.186 0.000 2.588 237 F HA 0.446 4.973 4.527 -0.000 0.000 0.314 237 F C -0.805 174.873 175.800 -0.204 0.000 1.134 237 F CA -0.930 56.999 58.000 -0.118 0.000 0.961 237 F CB 1.803 40.782 39.000 -0.034 0.000 1.239 237 F HN -0.286 nan 8.300 nan 0.000 0.448 238 I N 4.309 124.905 120.570 0.043 0.000 2.410 238 I HA 0.520 4.689 4.170 -0.000 0.000 0.286 238 I C -1.223 174.823 176.117 -0.118 0.000 1.009 238 I CA -0.891 60.339 61.300 -0.118 0.000 1.111 238 I CB 1.745 39.667 38.000 -0.129 0.000 1.262 238 I HN 0.182 nan 8.210 nan 0.000 0.443 239 V N 5.635 125.443 119.914 -0.176 0.000 2.407 239 V HA 0.414 4.534 4.120 -0.000 0.000 0.291 239 V C -0.583 175.389 176.094 -0.204 0.000 1.018 239 V CA -0.648 61.590 62.300 -0.103 0.000 0.842 239 V CB 1.483 33.352 31.823 0.077 0.000 0.996 239 V HN 0.556 nan 8.190 nan 0.000 0.426 240 H N 3.075 122.182 119.070 0.062 0.000 2.539 240 H HA 0.719 5.275 4.556 -0.000 0.000 0.332 240 H C 0.318 175.661 175.328 0.026 0.000 1.031 240 H CA -0.094 55.990 56.048 0.060 0.000 1.206 240 H CB 2.259 32.052 29.762 0.051 0.000 1.446 240 H HN 0.826 nan 8.280 nan 0.000 0.496 241 G N 0.233 109.138 108.800 0.175 0.000 2.735 241 G HA2 0.260 4.220 3.960 -0.000 0.000 0.301 241 G HA3 0.260 4.220 3.960 -0.000 0.000 0.301 241 G C 0.702 175.663 174.900 0.100 0.000 1.279 241 G CA -0.488 44.662 45.100 0.083 0.000 1.019 241 G HN 0.495 nan 8.290 nan 0.000 0.497 242 T N -2.036 112.554 114.554 0.060 0.000 3.148 242 T HA 0.049 4.399 4.350 -0.000 0.000 0.253 242 T C 1.011 175.759 174.700 0.080 0.000 1.134 242 T CA 0.640 62.779 62.100 0.064 0.000 1.051 242 T CB 0.065 68.953 68.868 0.034 0.000 0.959 242 T HN 0.274 nan 8.240 nan 0.000 0.525 243 N N 0.516 119.275 118.700 0.098 0.000 2.166 243 N HA 0.384 5.124 4.740 -0.000 0.000 0.213 243 N C 0.665 176.303 175.510 0.214 0.000 1.222 243 N CA 0.565 53.678 53.050 0.105 0.000 0.900 243 N CB 1.777 40.324 38.487 0.100 0.000 1.055 243 N HN 0.635 nan 8.380 nan 0.000 0.515 244 G N -1.011 107.962 108.800 0.287 0.000 2.323 244 G HA2 0.369 4.329 3.960 -0.000 0.000 0.291 244 G HA3 0.369 4.329 3.960 -0.000 0.000 0.291 244 G C -1.562 173.567 174.900 0.382 0.000 1.278 244 G CA -0.373 44.994 45.100 0.445 0.000 0.860 244 G HN -0.012 nan 8.290 nan 0.000 0.504 245 S N -1.454 114.502 115.700 0.427 0.000 2.740 245 S HA 0.885 5.355 4.470 -0.000 0.000 0.300 245 S C -1.840 172.987 174.600 0.379 0.000 1.147 245 S CA -0.469 57.945 58.200 0.356 0.000 0.871 245 S CB 2.107 65.543 63.200 0.393 0.000 1.173 245 S HN 1.246 nan 8.310 nan 0.000 0.510 246 F N 1.392 121.378 119.950 0.060 0.000 2.689 246 F HA 0.628 5.155 4.527 -0.000 0.000 0.332 246 F C -2.259 173.539 175.800 -0.004 0.000 1.209 246 F CA -0.740 57.291 58.000 0.052 0.000 1.028 246 F CB 0.544 39.544 39.000 -0.000 0.000 1.291 246 F HN 0.345 nan 8.300 nan 0.000 0.500 247 I N 5.446 125.745 120.570 -0.451 0.000 2.433 247 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 247 I C -1.013 174.740 176.117 -0.605 0.000 1.001 247 I CA -0.648 60.402 61.300 -0.417 0.000 1.119 247 I CB 1.946 39.843 38.000 -0.173 0.000 1.289 247 I HN 0.475 nan 8.210 nan 0.000 0.438 248 K N 5.853 125.953 120.400 -0.500 0.000 2.413 248 K HA 0.522 4.842 4.320 -0.000 0.000 0.257 248 K C -1.810 174.651 176.600 -0.233 0.000 0.946 248 K CA -0.351 55.748 56.287 -0.314 0.000 0.823 248 K CB 0.681 33.068 32.500 -0.189 0.000 1.109 248 K HN 0.347 nan 8.250 nan 0.000 0.427 249 Y N 2.026 122.308 120.300 -0.031 0.000 2.453 249 Y HA 0.602 5.152 4.550 -0.000 0.000 0.326 249 Y C 0.821 176.596 175.900 -0.207 0.000 1.186 249 Y CA 0.334 58.393 58.100 -0.068 0.000 1.200 249 Y CB 2.254 40.726 38.460 0.020 0.000 1.247 249 Y HN 0.844 nan 8.280 nan 0.000 0.482 250 G N 2.049 110.683 108.800 -0.275 0.000 2.999 250 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.686 250 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.686 250 G C -0.745 174.026 174.900 -0.214 0.000 1.057 250 G CA -0.443 44.298 45.100 -0.599 0.000 0.784 250 G HN 0.807 nan 8.290 nan 0.000 0.575 251 E N 1.745 121.848 120.200 -0.161 0.000 2.280 251 E HA 0.536 4.886 4.350 -0.000 0.000 0.264 251 E C 0.117 176.727 176.600 0.017 0.000 1.064 251 E CA -0.720 55.661 56.400 -0.031 0.000 0.900 251 E CB 1.329 31.012 29.700 -0.030 0.000 1.123 251 E HN 0.490 nan 8.360 nan 0.000 0.418 252 D N 0.745 121.187 120.400 0.070 0.000 2.472 252 D HA -0.104 4.536 4.640 -0.000 0.000 0.237 252 D C 0.149 176.468 176.300 0.031 0.000 1.141 252 D CA 0.245 54.280 54.000 0.058 0.000 0.875 252 D CB 0.989 41.837 40.800 0.080 0.000 1.192 252 D HN 0.418 nan 8.370 nan 0.000 0.450 253 Q N 2.245 122.030 119.800 -0.025 0.000 2.282 253 Q HA 0.011 4.351 4.340 -0.000 0.000 0.206 253 Q C 1.553 177.478 176.000 -0.125 0.000 0.878 253 Q CA 0.134 55.911 55.803 -0.043 0.000 0.944 253 Q CB 0.382 29.098 28.738 -0.037 0.000 1.100 253 Q HN 0.611 nan 8.270 nan 0.000 0.509 254 Q N 1.050 120.733 119.800 -0.195 0.000 2.014 254 Q HA -0.235 4.105 4.340 -0.000 0.000 0.207 254 Q C 1.844 177.905 176.000 0.101 0.000 0.993 254 Q CA 1.606 57.264 55.803 -0.242 0.000 0.850 254 Q CB -0.050 28.549 28.738 -0.233 0.000 0.916 254 Q HN 0.431 nan 8.270 nan 0.000 0.417 255 E N 0.461 120.810 120.200 0.248 0.000 2.048 255 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 255 E C 1.877 178.573 176.600 0.160 0.000 1.021 255 E CA 1.264 57.824 56.400 0.267 0.000 0.825 255 E CB 0.004 29.911 29.700 0.346 0.000 0.756 255 E HN 0.310 nan 8.360 nan 0.000 0.454 256 N N 0.868 119.644 118.700 0.127 0.000 2.104 256 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 256 N C 1.434 176.997 175.510 0.087 0.000 1.024 256 N CA 1.322 54.432 53.050 0.100 0.000 0.853 256 N CB -0.387 38.150 38.487 0.083 0.000 1.008 256 N HN 0.235 nan 8.380 nan 0.000 0.424 257 D N 0.492 120.933 120.400 0.069 0.000 2.178 257 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 257 D C 1.933 178.346 176.300 0.187 0.000 0.974 257 D CA 0.224 54.289 54.000 0.107 0.000 0.841 257 D CB -0.022 40.800 40.800 0.036 0.000 0.953 257 D HN 0.103 nan 8.370 nan 0.000 0.478 258 L N 0.938 122.283 121.223 0.203 0.000 2.093 258 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 258 L C 2.066 178.980 176.870 0.074 0.000 1.085 258 L CA 1.504 56.431 54.840 0.146 0.000 0.755 258 L CB -0.663 41.454 42.059 0.097 0.000 0.904 258 L HN 0.003 nan 8.230 nan 0.000 0.435 259 K N -0.722 119.723 120.400 0.075 0.000 2.217 259 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 259 K C 1.905 178.538 176.600 0.056 0.000 1.051 259 K CA 0.981 57.304 56.287 0.060 0.000 0.952 259 K CB -0.059 32.486 32.500 0.074 0.000 0.736 259 K HN 0.233 nan 8.250 nan 0.000 0.453 260 A N 0.548 123.408 122.820 0.066 0.000 2.168 260 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 260 A C 1.443 179.054 177.584 0.046 0.000 1.152 260 A CA 1.066 53.136 52.037 0.056 0.000 0.716 260 A CB -0.340 18.698 19.000 0.063 0.000 0.794 260 A HN 0.416 nan 8.150 nan 0.000 0.465 261 G N -1.243 107.583 108.800 0.044 0.000 2.144 261 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 261 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 261 G C 0.005 174.920 174.900 0.025 0.000 0.988 261 G CA 0.070 45.184 45.100 0.023 0.000 0.659 261 G HN 0.466 nan 8.290 nan 0.000 0.522 262 I N 1.714 122.323 120.570 0.065 0.000 2.365 262 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 262 I C 0.558 176.699 176.117 0.040 0.000 1.004 262 I CA -0.556 60.798 61.300 0.089 0.000 1.311 262 I CB 1.151 39.262 38.000 0.185 0.000 1.401 262 I HN -0.053 nan 8.210 nan 0.000 0.491 263 M N 6.896 126.426 119.600 -0.116 0.000 2.472 263 M HA 0.363 4.843 4.480 -0.000 0.000 0.331 263 M C -1.718 174.091 176.300 -0.817 0.000 1.170 263 M CA -2.518 52.549 55.300 -0.388 0.000 1.009 263 M CB 0.961 33.404 32.600 -0.262 0.000 1.672 263 M HN 0.125 nan 8.290 nan 0.000 0.453 264 P HA -0.278 nan 4.420 nan 0.000 0.222 264 P C 1.062 177.972 177.300 -0.650 0.000 1.155 264 P CA 2.038 64.168 63.100 -1.618 0.000 0.890 264 P CB -0.061 30.941 31.700 -1.165 0.000 0.790 265 E N -0.091 119.872 120.200 -0.394 0.000 2.110 265 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 265 E C 0.941 177.484 176.600 -0.094 0.000 0.988 265 E CA 0.764 57.059 56.400 -0.175 0.000 0.804 265 E CB -0.865 28.756 29.700 -0.132 0.000 0.745 265 E HN 0.274 nan 8.360 nan 0.000 0.458 266 S N 1.012 116.655 115.700 -0.095 0.000 2.560 266 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 266 S C 0.353 174.996 174.600 0.072 0.000 1.350 266 S CA -0.386 57.814 58.200 0.001 0.000 1.024 266 S CB 0.948 64.164 63.200 0.028 0.000 0.864 266 S HN 0.456 nan 8.310 nan 0.000 0.536 267 A N 1.256 124.118 122.820 0.070 0.000 2.371 267 A HA 0.617 4.937 4.320 -0.000 0.000 0.257 267 A C 1.508 179.158 177.584 0.110 0.000 1.089 267 A CA -0.069 52.018 52.037 0.083 0.000 0.794 267 A CB -0.882 18.151 19.000 0.055 0.000 1.029 267 A HN 2.471 nan 8.150 nan 0.000 0.488 268 G N 0.174 109.040 108.800 0.109 0.000 2.205 268 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.261 268 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.261 268 G C 0.211 175.171 174.900 0.100 0.000 0.980 268 G CA 0.438 45.593 45.100 0.092 0.000 0.632 268 G HN 1.395 nan 8.290 nan 0.000 0.533 269 F N 1.992 121.956 119.950 0.024 0.000 2.602 269 F HA 0.387 4.914 4.527 -0.000 0.000 0.385 269 F C 1.580 177.401 175.800 0.035 0.000 1.063 269 F CA 1.550 59.562 58.000 0.020 0.000 1.233 269 F CB 0.451 39.448 39.000 -0.004 0.000 1.067 269 F HN 1.162 nan 8.300 nan 0.000 0.564 270 G N 3.615 112.006 108.800 -0.681 0.000 2.162 270 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 270 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 270 G C 0.056 174.889 174.900 -0.113 0.000 0.976 270 G CA 0.170 45.033 45.100 -0.395 0.000 0.655 270 G HN 0.664 nan 8.290 nan 0.000 0.533 271 E N 0.730 120.897 120.200 -0.054 0.000 2.259 271 E HA 0.364 4.714 4.350 -0.000 0.000 0.281 271 E C -0.350 176.290 176.600 0.067 0.000 1.027 271 E CA -0.680 55.742 56.400 0.037 0.000 0.838 271 E CB 0.967 30.703 29.700 0.061 0.000 1.066 271 E HN 0.228 nan 8.360 nan 0.000 0.401 272 D N 1.087 121.573 120.400 0.143 0.000 2.344 272 D HA 0.097 4.737 4.640 -0.000 0.000 0.244 272 D C -0.647 175.780 176.300 0.211 0.000 1.134 272 D CA -0.117 54.012 54.000 0.216 0.000 0.930 272 D CB 1.089 42.074 40.800 0.310 0.000 1.175 272 D HN 0.121 nan 8.370 nan 0.000 0.437 273 S N 2.340 118.142 115.700 0.170 0.000 2.545 273 S HA 0.201 4.671 4.470 -0.000 0.000 0.275 273 S C -1.553 172.916 174.600 -0.217 0.000 1.299 273 S CA -1.055 57.130 58.200 -0.025 0.000 1.048 273 S CB 1.596 64.734 63.200 -0.104 0.000 0.938 273 S HN 0.393 nan 8.310 nan 0.000 0.496 274 P HA -0.202 nan 4.420 nan 0.000 0.216 274 P C 1.640 178.541 177.300 -0.664 0.000 1.153 274 P CA 1.301 63.765 63.100 -1.060 0.000 0.858 274 P CB -0.120 31.194 31.700 -0.644 0.000 0.789 275 M N -4.013 115.318 119.600 -0.449 0.000 2.435 275 M HA -0.142 4.337 4.480 -0.000 0.000 0.262 275 M C 0.678 176.791 176.300 -0.311 0.000 1.065 275 M CA 1.930 56.991 55.300 -0.399 0.000 1.076 275 M CB -0.764 31.542 32.600 -0.490 0.000 1.403 275 M HN -0.104 nan 8.290 nan 0.000 0.454 276 Y N -0.864 119.429 120.300 -0.012 0.000 2.485 276 Y HA 0.300 4.850 4.550 -0.000 0.000 0.260 276 Y C -0.012 176.029 175.900 0.235 0.000 1.173 276 Y CA -1.454 56.712 58.100 0.110 0.000 1.252 276 Y CB -0.491 38.041 38.460 0.120 0.000 1.123 276 Y HN 0.076 nan 8.280 nan 0.000 0.524 277 Y N 1.104 121.510 120.300 0.176 0.000 2.610 277 Y HA 0.269 4.819 4.550 -0.000 0.000 0.332 277 Y C 1.345 177.334 175.900 0.148 0.000 1.201 277 Y CA -0.485 57.711 58.100 0.158 0.000 1.465 277 Y CB 0.062 38.596 38.460 0.124 0.000 1.283 277 Y HN 0.115 nan 8.280 nan 0.000 0.563 278 G N 3.597 112.563 108.800 0.276 0.000 2.544 278 G HA2 0.370 4.330 3.960 -0.000 0.000 0.242 278 G HA3 0.370 4.330 3.960 -0.000 0.000 0.242 278 G C -0.445 174.544 174.900 0.147 0.000 1.247 278 G CA -0.612 44.473 45.100 -0.025 0.000 0.840 278 G HN 0.605 nan 8.290 nan 0.000 0.578 279 I N 1.184 121.754 120.570 -0.001 0.000 2.362 279 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 279 I C 0.467 176.790 176.117 0.343 0.000 0.994 279 I CA -0.634 60.788 61.300 0.203 0.000 1.158 279 I CB 1.860 39.953 38.000 0.154 0.000 1.315 279 I HN 0.523 nan 8.210 nan 0.000 0.451 280 A N 7.135 130.268 122.820 0.521 0.000 2.292 280 A HA 0.561 4.881 4.320 -0.000 0.000 0.319 280 A C -0.419 177.472 177.584 0.511 0.000 1.206 280 A CA -0.560 51.850 52.037 0.622 0.000 0.835 280 A CB 0.873 20.255 19.000 0.637 0.000 1.164 280 A HN 0.672 nan 8.150 nan 0.000 0.505 281 K N 2.802 123.517 120.400 0.525 0.000 2.559 281 K HA 0.522 4.842 4.320 -0.000 0.000 0.249 281 K C -1.940 175.072 176.600 0.687 0.000 0.958 281 K CA -0.344 56.236 56.287 0.489 0.000 0.901 281 K CB 0.977 33.676 32.500 0.332 0.000 1.124 281 K HN 0.805 nan 8.250 nan 0.000 0.437 282 Y N 0.482 121.047 120.300 0.442 0.000 2.689 282 Y HA 0.561 5.111 4.550 -0.000 0.000 0.333 282 Y C -1.536 174.279 175.900 -0.142 0.000 1.190 282 Y CA -1.515 56.740 58.100 0.259 0.000 1.063 282 Y CB 0.738 39.343 38.460 0.241 0.000 1.294 282 Y HN 0.458 nan 8.280 nan 0.000 0.466 283 R N 1.156 121.296 120.500 -0.599 0.000 2.494 283 R HA 0.591 4.931 4.340 -0.000 0.000 0.305 283 R C -0.910 175.193 176.300 -0.329 0.000 0.959 283 R CA -0.827 54.758 56.100 -0.857 0.000 0.864 283 R CB 1.255 30.674 30.300 -1.469 0.000 1.159 283 R HN 0.823 nan 8.270 nan 0.000 0.446 284 N N 2.696 121.225 118.700 -0.286 0.000 2.285 284 N HA 0.078 4.818 4.740 -0.000 0.000 0.262 284 N C 0.955 176.410 175.510 -0.091 0.000 1.299 284 N CA 0.014 53.017 53.050 -0.080 0.000 0.930 284 N CB 0.046 38.486 38.487 -0.079 0.000 1.157 284 N HN 0.676 nan 8.380 nan 0.000 0.532 285 A N -0.263 122.533 122.820 -0.040 0.000 1.908 285 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 285 A C 1.771 179.319 177.584 -0.059 0.000 1.181 285 A CA 1.457 53.470 52.037 -0.040 0.000 0.627 285 A CB -0.990 17.999 19.000 -0.019 0.000 0.818 285 A HN 0.759 nan 8.150 nan 0.000 0.445 286 N N -0.894 117.767 118.700 -0.066 0.000 2.289 286 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 286 N C 1.250 176.708 175.510 -0.087 0.000 1.016 286 N CA 1.324 54.336 53.050 -0.063 0.000 0.872 286 N CB -0.069 38.383 38.487 -0.058 0.000 0.973 286 N HN 0.747 nan 8.380 nan 0.000 0.433 287 G N 0.978 109.690 108.800 -0.146 0.000 2.163 287 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.213 287 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.213 287 G C -0.664 174.068 174.900 -0.279 0.000 0.991 287 G CA -0.316 44.661 45.100 -0.205 0.000 0.653 287 G HN 0.229 nan 8.290 nan 0.000 0.518 288 D N 0.002 120.259 120.400 -0.238 0.000 2.350 288 D HA 0.371 5.011 4.640 -0.000 0.000 0.249 288 D C 0.259 176.347 176.300 -0.353 0.000 1.119 288 D CA 0.139 54.023 54.000 -0.193 0.000 0.886 288 D CB 0.650 41.377 40.800 -0.121 0.000 1.195 288 D HN 0.285 nan 8.370 nan 0.000 0.437 289 W N 1.427 122.665 121.300 -0.104 0.000 2.315 289 W HA 0.402 5.062 4.660 -0.000 0.000 0.316 289 W C 0.233 176.630 176.519 -0.204 0.000 1.211 289 W CA -0.387 56.874 57.345 -0.140 0.000 1.201 289 W CB 0.608 30.026 29.460 -0.070 0.000 1.184 289 W HN 0.112 nan 8.180 nan 0.000 0.544 290 I N 2.256 122.753 120.570 -0.121 0.000 2.582 290 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 290 I C -0.610 175.491 176.117 -0.028 0.000 1.066 290 I CA -0.929 60.250 61.300 -0.203 0.000 1.053 290 I CB 2.177 39.841 38.000 -0.559 0.000 1.241 290 I HN 0.338 nan 8.210 nan 0.000 0.421 291 E N 7.309 127.546 120.200 0.062 0.000 2.373 291 E HA 0.408 4.758 4.350 -0.000 0.000 0.251 291 E C -1.418 175.260 176.600 0.130 0.000 0.923 291 E CA -0.685 55.801 56.400 0.143 0.000 0.798 291 E CB 1.022 30.798 29.700 0.127 0.000 1.303 291 E HN 0.599 nan 8.360 nan 0.000 0.412 292 K N 2.613 123.119 120.400 0.177 0.000 2.433 292 K HA 0.450 4.770 4.320 -0.000 0.000 0.252 292 K C -0.558 176.165 176.600 0.205 0.000 1.015 292 K CA -1.056 55.323 56.287 0.152 0.000 0.860 292 K CB 1.736 34.303 32.500 0.112 0.000 1.359 292 K HN 0.262 nan 8.250 nan 0.000 0.452 293 Q N 0.792 120.708 119.800 0.193 0.000 2.235 293 Q HA 0.349 4.689 4.340 -0.000 0.000 0.250 293 Q C -0.599 175.540 176.000 0.231 0.000 0.909 293 Q CA -0.864 55.093 55.803 0.257 0.000 0.910 293 Q CB 1.292 30.207 28.738 0.295 0.000 1.223 293 Q HN 0.393 nan 8.270 nan 0.000 0.432 294 I N 2.881 123.613 120.570 0.270 0.000 2.321 294 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 294 I C 0.244 176.288 176.117 -0.121 0.000 0.998 294 I CA -0.696 60.675 61.300 0.118 0.000 1.227 294 I CB 1.047 39.145 38.000 0.164 0.000 1.368 294 I HN 0.419 nan 8.210 nan 0.000 0.466 295 K N 5.138 125.350 120.400 -0.312 0.000 2.436 295 K HA 0.071 4.391 4.320 -0.000 0.000 0.282 295 K C -0.248 176.025 176.600 -0.545 0.000 1.044 295 K CA 0.149 55.964 56.287 -0.786 0.000 1.028 295 K CB 0.380 32.648 32.500 -0.386 0.000 0.919 295 K HN 0.584 nan 8.250 nan 0.000 0.474 296 T N 7.184 121.343 114.554 -0.658 0.000 2.888 296 T HA 0.149 4.499 4.350 -0.000 0.000 0.301 296 T C -2.147 172.477 174.700 -0.126 0.000 1.001 296 T CA -0.952 61.028 62.100 -0.200 0.000 1.147 296 T CB 0.635 69.498 68.868 -0.007 0.000 0.931 296 T HN 0.393 nan 8.240 nan 0.000 0.541 297 P HA 0.210 nan 4.420 nan 0.000 0.274 297 P C -0.360 176.946 177.300 0.009 0.000 1.237 297 P CA -0.836 62.243 63.100 -0.036 0.000 0.793 297 P CB 0.425 32.103 31.700 -0.037 0.000 0.977 298 L N 2.224 123.465 121.223 0.030 0.000 2.462 298 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 298 L C 0.709 177.618 176.870 0.065 0.000 1.166 298 L CA 0.593 55.463 54.840 0.051 0.000 0.880 298 L CB -0.620 41.479 42.059 0.066 0.000 1.142 298 L HN 0.412 nan 8.230 nan 0.000 0.473 299 G N 3.290 112.109 108.800 0.033 0.000 2.364 299 G HA2 0.389 4.349 3.960 -0.000 0.000 0.267 299 G HA3 0.389 4.349 3.960 -0.000 0.000 0.267 299 G C -0.982 173.927 174.900 0.017 0.000 1.233 299 G CA -0.190 44.917 45.100 0.011 0.000 0.885 299 G HN 0.750 nan 8.290 nan 0.000 0.490 300 D N 1.421 121.859 120.400 0.064 0.000 2.319 300 D HA 0.207 4.847 4.640 -0.000 0.000 0.237 300 D C 0.335 176.672 176.300 0.061 0.000 1.353 300 D CA -0.663 53.412 54.000 0.125 0.000 0.992 300 D CB 0.449 41.352 40.800 0.171 0.000 1.368 300 D HN 0.236 nan 8.370 nan 0.000 0.564 301 Y N 2.125 122.411 120.300 -0.023 0.000 2.256 301 Y HA 0.044 4.594 4.550 -0.000 0.000 0.288 301 Y C 2.490 178.176 175.900 -0.357 0.000 1.155 301 Y CA 1.416 59.341 58.100 -0.293 0.000 1.203 301 Y CB -0.668 37.457 38.460 -0.557 0.000 0.980 301 Y HN 0.573 nan 8.280 nan 0.000 0.530 302 G N -0.079 108.618 108.800 -0.171 0.000 2.516 302 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 302 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 302 G C 1.776 176.707 174.900 0.051 0.000 1.107 302 G CA 0.556 45.742 45.100 0.142 0.000 0.747 302 G HN 0.360 nan 8.290 nan 0.000 0.567 303 R N -1.089 119.280 120.500 -0.219 0.000 2.189 303 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 303 R C 2.056 178.001 176.300 -0.592 0.000 1.092 303 R CA 0.566 56.354 56.100 -0.521 0.000 0.989 303 R CB -0.359 29.328 30.300 -1.022 0.000 0.876 303 R HN 0.441 nan 8.270 nan 0.000 0.457 304 F N 0.341 119.960 119.950 -0.552 0.000 2.095 304 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 304 F C 1.552 177.258 175.800 -0.157 0.000 1.104 304 F CA 1.519 59.352 58.000 -0.278 0.000 1.232 304 F CB -0.140 38.716 39.000 -0.239 0.000 0.987 304 F HN -0.083 nan 8.300 nan 0.000 0.475 305 Y N 0.606 121.014 120.300 0.181 0.000 2.220 305 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 305 Y C 2.470 178.401 175.900 0.051 0.000 1.129 305 Y CA 1.438 59.627 58.100 0.149 0.000 1.161 305 Y CB -0.986 37.611 38.460 0.229 0.000 0.997 305 Y HN 0.042 nan 8.280 nan 0.000 0.522 306 D N -0.143 120.345 120.400 0.146 0.000 2.116 306 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 306 D C 2.245 178.594 176.300 0.082 0.000 0.998 306 D CA 1.656 55.701 54.000 0.076 0.000 0.836 306 D CB -0.448 40.351 40.800 -0.001 0.000 0.951 306 D HN 0.363 nan 8.370 nan 0.000 0.449 307 A N 1.049 123.846 122.820 -0.038 0.000 1.930 307 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 307 A C 2.322 179.867 177.584 -0.065 0.000 1.175 307 A CA 1.920 53.925 52.037 -0.053 0.000 0.627 307 A CB -0.553 18.388 19.000 -0.098 0.000 0.815 307 A HN 0.237 nan 8.150 nan 0.000 0.443 308 A N -1.693 121.050 122.820 -0.129 0.000 2.015 308 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 308 A C 2.027 179.643 177.584 0.054 0.000 1.163 308 A CA 1.526 53.502 52.037 -0.101 0.000 0.646 308 A CB -0.680 18.247 19.000 -0.123 0.000 0.806 308 A HN 0.675 nan 8.150 nan 0.000 0.448 309 Y N 1.263 121.565 120.300 0.003 0.000 2.089 309 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 309 Y C 1.661 177.562 175.900 0.002 0.000 1.139 309 Y CA 2.219 60.334 58.100 0.025 0.000 1.123 309 Y CB -0.553 37.931 38.460 0.041 0.000 0.980 309 Y HN 0.397 nan 8.280 nan 0.000 0.493 310 D N -1.092 119.352 120.400 0.072 0.000 2.354 310 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 310 D C 1.818 178.073 176.300 -0.075 0.000 0.970 310 D CA 1.714 55.700 54.000 -0.024 0.000 0.905 310 D CB -0.088 40.736 40.800 0.041 0.000 0.903 310 D HN 0.386 nan 8.370 nan 0.000 0.508 311 T N -0.612 113.899 114.554 -0.072 0.000 2.983 311 T HA 0.141 4.491 4.350 -0.000 0.000 0.250 311 T C 1.936 176.585 174.700 -0.085 0.000 1.037 311 T CA 0.282 62.339 62.100 -0.071 0.000 1.142 311 T CB 0.195 69.022 68.868 -0.068 0.000 0.876 311 T HN 0.138 nan 8.240 nan 0.000 0.455 312 I N 0.411 120.919 120.570 -0.102 0.000 3.030 312 I HA 0.098 4.268 4.170 -0.000 0.000 0.270 312 I C 2.117 178.140 176.117 -0.156 0.000 1.211 312 I CA 0.505 61.745 61.300 -0.099 0.000 1.479 312 I CB 0.215 38.180 38.000 -0.059 0.000 1.105 312 I HN 0.075 nan 8.210 nan 0.000 0.447 313 V N 0.370 120.117 119.914 -0.278 0.000 3.523 313 V HA 0.140 4.260 4.120 -0.000 0.000 0.255 313 V C 1.057 177.006 176.094 -0.241 0.000 1.226 313 V CA 1.050 63.152 62.300 -0.330 0.000 1.092 313 V CB -0.011 31.411 31.823 -0.669 0.000 0.817 313 V HN 0.382 nan 8.190 nan 0.000 0.458 314 N N -0.505 118.072 118.700 -0.205 0.000 2.177 314 N HA 0.278 5.018 4.740 -0.000 0.000 0.218 314 N C 1.306 176.770 175.510 -0.076 0.000 1.182 314 N CA 0.566 53.546 53.050 -0.117 0.000 0.882 314 N CB 1.219 39.653 38.487 -0.088 0.000 1.052 314 N HN 0.478 nan 8.380 nan 0.000 0.519 315 G N 1.598 110.350 108.800 -0.080 0.000 2.302 315 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.263 315 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.263 315 G C 0.506 175.379 174.900 -0.044 0.000 0.995 315 G CA 0.363 45.430 45.100 -0.055 0.000 0.622 315 G HN 0.571 nan 8.290 nan 0.000 0.538 316 A N 2.041 124.836 122.820 -0.042 0.000 2.632 316 A HA 0.426 4.746 4.320 -0.000 0.000 0.229 316 A C -0.626 176.938 177.584 -0.033 0.000 1.047 316 A CA 0.675 52.694 52.037 -0.030 0.000 0.754 316 A CB -0.109 18.878 19.000 -0.022 0.000 0.969 316 A HN 0.545 nan 8.150 nan 0.000 0.509 317 P HA 0.098 nan 4.420 nan 0.000 0.266 317 P C -0.486 176.790 177.300 -0.038 0.000 1.195 317 P CA -0.031 63.052 63.100 -0.029 0.000 0.768 317 P CB 0.428 32.114 31.700 -0.023 0.000 0.838 318 K N 2.111 122.483 120.400 -0.047 0.000 2.230 318 K HA 0.074 4.394 4.320 -0.000 0.000 0.253 318 K C 0.994 177.555 176.600 -0.066 0.000 1.008 318 K CA -0.739 55.507 56.287 -0.069 0.000 0.910 318 K CB 0.159 32.618 32.500 -0.069 0.000 0.994 318 K HN 0.124 nan 8.250 nan 0.000 0.495 319 L N 1.841 123.006 121.223 -0.095 0.000 1.988 319 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 319 L C 0.278 177.117 176.870 -0.050 0.000 1.071 319 L CA 1.403 56.207 54.840 -0.060 0.000 0.744 319 L CB 0.156 42.174 42.059 -0.067 0.000 0.893 319 L HN 0.540 nan 8.230 nan 0.000 0.433 320 V N 1.778 121.662 119.914 -0.051 0.000 2.408 320 V HA 0.164 4.284 4.120 -0.000 0.000 0.267 320 V C 0.387 176.442 176.094 -0.066 0.000 1.047 320 V CA -0.704 61.562 62.300 -0.056 0.000 0.937 320 V CB 0.227 32.017 31.823 -0.055 0.000 0.999 320 V HN 0.210 nan 8.190 nan 0.000 0.472 321 K N 2.882 123.250 120.400 -0.055 0.000 2.126 321 K HA 0.217 4.537 4.320 -0.000 0.000 0.257 321 K C 0.418 176.994 176.600 -0.040 0.000 1.007 321 K CA -0.639 55.623 56.287 -0.041 0.000 0.928 321 K CB 0.885 33.369 32.500 -0.027 0.000 1.013 321 K HN 0.545 nan 8.250 nan 0.000 0.473 322 D N 1.849 122.236 120.400 -0.021 0.000 2.087 322 D HA -0.185 4.455 4.640 -0.000 0.000 0.192 322 D C 1.516 177.822 176.300 0.010 0.000 0.993 322 D CA 1.508 55.507 54.000 -0.002 0.000 0.828 322 D CB 0.094 40.905 40.800 0.018 0.000 0.968 322 D HN 0.512 nan 8.370 nan 0.000 0.448 323 E N 0.809 121.017 120.200 0.014 0.000 2.169 323 E HA -0.255 4.095 4.350 -0.000 0.000 0.202 323 E C 2.001 178.613 176.600 0.021 0.000 1.016 323 E CA 1.062 57.477 56.400 0.024 0.000 0.817 323 E CB -0.329 29.386 29.700 0.024 0.000 0.736 323 E HN 0.517 nan 8.360 nan 0.000 0.462 324 E N 0.850 121.051 120.200 0.001 0.000 2.001 324 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 324 E C 2.184 178.773 176.600 -0.019 0.000 1.002 324 E CA 1.112 57.505 56.400 -0.011 0.000 0.819 324 E CB -0.231 29.447 29.700 -0.037 0.000 0.769 324 E HN 0.262 nan 8.360 nan 0.000 0.454 325 A N 0.876 123.667 122.820 -0.049 0.000 1.903 325 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 325 A C 2.450 180.055 177.584 0.035 0.000 1.191 325 A CA 2.043 54.043 52.037 -0.061 0.000 0.638 325 A CB -1.135 17.758 19.000 -0.178 0.000 0.823 325 A HN 0.266 nan 8.150 nan 0.000 0.451 326 V N -0.614 119.337 119.914 0.061 0.000 2.270 326 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 326 V C 2.441 178.575 176.094 0.066 0.000 1.043 326 V CA 3.066 65.419 62.300 0.089 0.000 1.014 326 V CB -0.991 30.884 31.823 0.086 0.000 0.645 326 V HN 0.601 nan 8.190 nan 0.000 0.447 327 T N 0.880 115.466 114.554 0.054 0.000 2.849 327 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 327 T C 1.844 176.571 174.700 0.045 0.000 1.066 327 T CA 1.628 63.763 62.100 0.058 0.000 1.130 327 T CB -0.512 68.389 68.868 0.055 0.000 0.864 327 T HN 0.578 nan 8.240 nan 0.000 0.481 328 N N 1.068 119.779 118.700 0.018 0.000 2.250 328 N HA 0.043 4.783 4.740 -0.000 0.000 0.181 328 N C 1.693 177.173 175.510 -0.050 0.000 1.017 328 N CA 0.827 53.862 53.050 -0.026 0.000 0.866 328 N CB -0.072 38.383 38.487 -0.053 0.000 0.985 328 N HN 0.405 nan 8.380 nan 0.000 0.429 329 I N 0.450 121.018 120.570 -0.002 0.000 2.716 329 I HA -0.080 4.090 4.170 -0.000 0.000 0.259 329 I C 2.299 178.414 176.117 -0.003 0.000 1.172 329 I CA 0.388 61.682 61.300 -0.011 0.000 1.478 329 I CB -0.160 37.877 38.000 0.063 0.000 1.104 329 I HN 0.201 nan 8.210 nan 0.000 0.439 330 E N 1.854 122.074 120.200 0.033 0.000 2.017 330 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 330 E C 2.344 178.978 176.600 0.056 0.000 0.997 330 E CA 1.422 57.853 56.400 0.051 0.000 0.804 330 E CB 0.200 29.965 29.700 0.108 0.000 0.757 330 E HN 0.237 nan 8.360 nan 0.000 0.448 331 I N 1.112 121.749 120.570 0.112 0.000 2.118 331 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 331 I C 2.648 178.904 176.117 0.231 0.000 1.070 331 I CA 0.921 62.355 61.300 0.223 0.000 1.327 331 I CB -1.305 36.800 38.000 0.176 0.000 1.034 331 I HN 0.290 nan 8.210 nan 0.000 0.405 332 L N 0.735 121.957 121.223 -0.003 0.000 2.081 332 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 332 L C 2.519 179.386 176.870 -0.006 0.000 1.080 332 L CA 1.900 56.586 54.840 -0.256 0.000 0.754 332 L CB -0.695 40.989 42.059 -0.625 0.000 0.893 332 L HN 0.300 nan 8.230 nan 0.000 0.433 333 E N -1.145 119.082 120.200 0.046 0.000 2.060 333 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 333 E C 1.628 178.253 176.600 0.043 0.000 0.974 333 E CA 0.733 57.218 56.400 0.142 0.000 0.808 333 E CB 0.021 29.753 29.700 0.052 0.000 0.768 333 E HN 0.481 nan 8.360 nan 0.000 0.453 334 N N -0.030 118.556 118.700 -0.191 0.000 2.651 334 N HA -0.078 4.662 4.740 -0.000 0.000 0.193 334 N C 1.107 176.168 175.510 -0.748 0.000 1.149 334 N CA 0.862 53.628 53.050 -0.474 0.000 0.933 334 N CB -0.035 37.858 38.487 -0.990 0.000 0.974 334 N HN 0.180 nan 8.380 nan 0.000 0.448 335 G N -2.093 106.159 108.800 -0.912 0.000 3.026 335 G HA2 0.008 3.968 3.960 -0.000 0.000 0.208 335 G HA3 0.008 3.968 3.960 -0.000 0.000 0.208 335 G C 0.429 174.636 174.900 -1.155 0.000 1.169 335 G CA 0.071 44.120 45.100 -1.751 0.000 0.788 335 G HN 0.262 nan 8.290 nan 0.000 0.533 336 F N -0.719 119.015 119.950 -0.361 0.000 2.834 336 F HA 0.335 4.862 4.527 -0.000 0.000 0.332 336 F C 2.334 178.036 175.800 -0.163 0.000 1.056 336 F CA -0.005 57.886 58.000 -0.183 0.000 1.178 336 F CB 0.182 39.134 39.000 -0.081 0.000 1.037 336 F HN 0.100 nan 8.300 nan 0.000 0.580 337 A N 0.783 123.563 122.820 -0.067 0.000 2.148 337 A HA 0.265 4.585 4.320 -0.000 0.000 0.222 337 A C 1.171 178.726 177.584 -0.048 0.000 1.161 337 A CA 1.652 53.649 52.037 -0.067 0.000 0.662 337 A CB -0.821 18.100 19.000 -0.131 0.000 0.799 337 A HN 0.266 nan 8.150 nan 0.000 0.466 338 A N -1.851 120.924 122.820 -0.075 0.000 2.602 338 A HA 0.665 4.984 4.320 -0.000 0.000 0.290 338 A C -3.195 174.353 177.584 -0.059 0.000 1.114 338 A CA -1.413 50.597 52.037 -0.045 0.000 0.683 338 A CB 0.356 19.340 19.000 -0.026 0.000 1.281 338 A HN 0.021 nan 8.150 nan 0.000 0.416 339 P HA 0.359 nan 4.420 nan 0.000 0.278 339 P C -0.112 177.157 177.300 -0.051 0.000 1.238 339 P CA -0.084 62.995 63.100 -0.035 0.000 0.794 339 P CB 1.190 32.881 31.700 -0.015 0.000 0.955 340 S N 2.773 118.431 115.700 -0.070 0.000 2.632 340 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 340 S C -2.066 172.516 174.600 -0.030 0.000 1.260 340 S CA -1.057 57.108 58.200 -0.058 0.000 1.010 340 S CB -0.091 63.054 63.200 -0.092 0.000 0.965 340 S HN 0.281 nan 8.310 nan 0.000 0.534 341 P HA 0.353 nan 4.420 nan 0.000 0.279 341 P C -0.760 176.555 177.300 0.024 0.000 1.239 341 P CA -0.355 62.751 63.100 0.009 0.000 0.789 341 P CB 1.152 32.858 31.700 0.011 0.000 0.933 342 S N 0.922 116.662 115.700 0.067 0.000 2.651 342 S HA 0.709 5.178 4.470 -0.000 0.000 0.279 342 S C -0.674 174.019 174.600 0.155 0.000 1.148 342 S CA -0.712 57.543 58.200 0.090 0.000 0.837 342 S CB 1.285 64.526 63.200 0.068 0.000 1.138 342 S HN 0.224 nan 8.310 nan 0.000 0.478 343 V N 1.291 121.288 119.914 0.138 0.000 2.960 343 V HA 0.770 4.890 4.120 -0.000 0.000 0.315 343 V C -1.592 174.642 176.094 0.234 0.000 1.087 343 V CA -0.663 61.707 62.300 0.117 0.000 0.982 343 V CB 1.729 33.556 31.823 0.007 0.000 1.039 343 V HN 0.980 nan 8.190 nan 0.000 0.437 344 Y N 1.929 122.260 120.300 0.052 0.000 2.399 344 Y HA 0.492 5.042 4.550 -0.000 0.000 0.327 344 Y C -0.575 175.334 175.900 0.014 0.000 1.111 344 Y CA -1.029 57.120 58.100 0.081 0.000 1.047 344 Y CB 1.570 40.176 38.460 0.243 0.000 1.259 344 Y HN 0.605 nan 8.280 nan 0.000 0.434 345 K N 5.995 126.006 120.400 -0.649 0.000 2.174 345 K HA 0.489 4.809 4.320 -0.000 0.000 0.275 345 K C -1.267 174.883 176.600 -0.751 0.000 1.015 345 K CA -0.804 55.161 56.287 -0.536 0.000 0.933 345 K CB 1.078 33.386 32.500 -0.320 0.000 1.025 345 K HN 0.484 nan 8.250 nan 0.000 0.463 346 L N 2.864 123.853 121.223 -0.390 0.000 2.287 346 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 346 L C 0.313 177.101 176.870 -0.137 0.000 1.022 346 L CA -0.235 54.468 54.840 -0.229 0.000 0.814 346 L CB 1.246 43.251 42.059 -0.091 0.000 1.217 346 L HN 0.705 nan 8.230 nan 0.000 0.420 347 E N 1.758 121.904 120.200 -0.090 0.000 2.227 347 E HA 0.595 4.945 4.350 -0.000 0.000 0.268 347 E C -0.436 176.157 176.600 -0.013 0.000 0.990 347 E CA -0.493 55.877 56.400 -0.051 0.000 0.856 347 E CB 2.567 32.241 29.700 -0.042 0.000 1.159 347 E HN 0.666 nan 8.360 nan 0.000 0.401 348 A N 0.000 122.817 122.820 -0.005 0.000 2.254 348 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 348 A CA 0.000 52.043 52.037 0.011 0.000 0.836 348 A CB 0.000 19.006 19.000 0.011 0.000 0.831 348 A HN 0.000 nan 8.150 nan 0.000 0.486