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 1sxj_1_E DATA FIRST_RESID 4 DATA SEQUENCE WVDKYRPKSL NALSHNEELT NFLKSLSDQP RDLPHLLLYG PNGTGKKTRC DATA SEQUENCE MALLESIFGP GVYRXXXXXX XXXXXXXXXX XXNVVSSPYH LEITPSXXXX DATA SEQUENCE NDRIVIQELL KEVAQMEQXX XXXXXXXXXX RYKCVIINEA NSLTKDAQAA DATA SEQUENCE LRRTMEKYSK NIRLIMVCDS MSPIIAPIKS QCLLIRCPAP SDSEISTILS DATA SEQUENCE DVVTNERIQL ETKDILKRIA QASNGNLRVS LLMLESMALN NELALKSSSP DATA SEQUENCE IIKPDWIIVI HKLTRKIVKE RSVNSLIECR AVLYDLLAHC IPANIILKEL DATA SEQUENCE TFSLLDVETL NTTNKSSIIE YSSVFDERLS LGNKAIFHLE GFIAKVMCCL DATA SEQUENCE D 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.609 176.519 0.149 0.000 1.175 4 W CA 0.000 57.410 57.345 0.109 0.000 1.226 4 W CB 0.000 29.511 29.460 0.085 0.000 1.126 5 V N 2.629 122.850 119.914 0.511 0.000 2.439 5 V HA -0.344 3.777 4.120 0.002 0.000 0.253 5 V C 1.463 177.719 176.094 0.270 0.000 1.074 5 V CA 2.596 65.102 62.300 0.343 0.000 1.076 5 V CB -0.779 31.159 31.823 0.193 0.000 0.664 5 V HN 0.295 nan 8.190 nan 0.000 0.461 6 D N -0.202 120.324 120.400 0.211 0.000 2.178 6 D HA -0.206 4.435 4.640 0.002 0.000 0.201 6 D C 2.051 178.415 176.300 0.107 0.000 0.980 6 D CA 1.359 55.443 54.000 0.140 0.000 0.842 6 D CB -0.103 40.760 40.800 0.106 0.000 0.948 6 D HN 0.408 nan 8.370 nan 0.000 0.472 7 K N 1.095 121.556 120.400 0.102 0.000 1.969 7 K HA -0.187 4.134 4.320 0.002 0.000 0.216 7 K C 1.085 177.618 176.600 -0.112 0.000 1.048 7 K CA 1.191 57.435 56.287 -0.071 0.000 0.948 7 K CB -0.815 31.561 32.500 -0.206 0.000 0.726 7 K HN 0.126 nan 8.250 nan 0.000 0.442 8 Y N 1.817 122.154 120.300 0.062 0.000 2.706 8 Y HA 0.124 4.675 4.550 0.002 0.000 0.362 8 Y C -0.199 175.737 175.900 0.060 0.000 1.107 8 Y CA -0.246 57.889 58.100 0.059 0.000 1.477 8 Y CB -0.932 37.578 38.460 0.085 0.000 1.326 8 Y HN 0.077 nan 8.280 nan 0.000 0.499 9 R N -0.167 120.422 120.500 0.148 0.000 2.254 9 R HA 0.431 4.772 4.340 0.002 0.000 0.318 9 R C -2.980 173.376 176.300 0.094 0.000 1.031 9 R CA -1.970 54.206 56.100 0.126 0.000 0.905 9 R CB 0.353 30.724 30.300 0.119 0.000 1.050 9 R HN -0.051 nan 8.270 nan 0.000 0.456 10 P HA -0.055 nan 4.420 nan 0.000 0.254 10 P C -0.715 176.637 177.300 0.086 0.000 1.186 10 P CA 0.355 63.504 63.100 0.081 0.000 0.868 10 P CB 0.311 32.062 31.700 0.086 0.000 0.856 11 K N 1.737 122.168 120.400 0.052 0.000 2.745 11 K HA 0.188 4.509 4.320 0.002 0.000 0.223 11 K C 0.274 176.915 176.600 0.069 0.000 1.057 11 K CA 0.076 56.397 56.287 0.057 0.000 1.217 11 K CB -0.066 32.364 32.500 -0.118 0.000 0.993 11 K HN 0.526 nan 8.250 nan 0.000 0.478 12 S N -1.985 113.761 115.700 0.076 0.000 2.611 12 S HA 0.209 4.681 4.470 0.002 0.000 0.270 12 S C 0.402 175.035 174.600 0.055 0.000 1.131 12 S CA -0.946 57.291 58.200 0.062 0.000 0.826 12 S CB 0.482 63.699 63.200 0.029 0.000 1.095 12 S HN 0.056 nan 8.310 nan 0.000 0.461 13 L N 0.995 122.245 121.223 0.045 0.000 2.217 13 L HA 0.052 4.393 4.340 0.002 0.000 0.211 13 L C 2.096 178.986 176.870 0.033 0.000 1.107 13 L CA 0.695 55.558 54.840 0.039 0.000 0.783 13 L CB -0.606 41.470 42.059 0.029 0.000 0.919 13 L HN 0.693 nan 8.230 nan 0.000 0.442 14 N N 0.341 119.057 118.700 0.027 0.000 2.550 14 N HA -0.054 4.687 4.740 0.002 0.000 0.186 14 N C 1.524 177.051 175.510 0.028 0.000 1.110 14 N CA 1.044 54.107 53.050 0.022 0.000 0.912 14 N CB 0.344 38.840 38.487 0.015 0.000 0.968 14 N HN 0.296 nan 8.380 nan 0.000 0.448 15 A N 0.072 122.914 122.820 0.036 0.000 2.169 15 A HA 0.205 4.526 4.320 0.002 0.000 0.210 15 A C 0.845 178.463 177.584 0.057 0.000 1.168 15 A CA -0.282 51.781 52.037 0.044 0.000 0.813 15 A CB -0.001 19.025 19.000 0.045 0.000 0.861 15 A HN 0.144 nan 8.150 nan 0.000 0.481 16 L N 2.044 123.301 121.223 0.057 0.000 2.660 16 L HA -0.035 4.306 4.340 0.002 0.000 0.272 16 L C 1.104 178.015 176.870 0.069 0.000 1.194 16 L CA 0.372 55.253 54.840 0.068 0.000 0.945 16 L CB 0.287 42.380 42.059 0.056 0.000 1.212 16 L HN 0.451 nan 8.230 nan 0.000 0.490 17 S N 0.382 116.138 115.700 0.093 0.000 2.593 17 S HA 0.111 4.582 4.470 0.002 0.000 0.236 17 S C -0.082 174.602 174.600 0.140 0.000 0.991 17 S CA -0.556 57.699 58.200 0.092 0.000 0.963 17 S CB -0.072 63.176 63.200 0.082 0.000 0.865 17 S HN 0.726 nan 8.310 nan 0.000 0.488 18 H N 1.663 120.748 119.070 0.024 0.000 2.637 18 H HA 0.560 5.117 4.556 0.002 0.000 0.363 18 H C -0.454 174.882 175.328 0.013 0.000 1.131 18 H CA -0.422 55.636 56.048 0.017 0.000 1.183 18 H CB 0.838 30.610 29.762 0.017 0.000 1.637 18 H HN 0.089 nan 8.280 nan 0.000 0.531 19 N N 2.821 121.192 118.700 -0.547 0.000 2.607 19 N HA -0.190 4.551 4.740 0.002 0.000 0.285 19 N C 0.374 175.760 175.510 -0.207 0.000 1.151 19 N CA 1.177 53.946 53.050 -0.468 0.000 0.749 19 N CB -0.267 37.779 38.487 -0.735 0.000 0.923 19 N HN 0.856 nan 8.380 nan 0.000 0.552 20 E N 0.962 121.102 120.200 -0.101 0.000 2.118 20 E HA -0.243 4.108 4.350 0.002 0.000 0.195 20 E C 1.116 177.699 176.600 -0.029 0.000 0.992 20 E CA 1.162 57.537 56.400 -0.041 0.000 0.804 20 E CB -0.023 29.667 29.700 -0.016 0.000 0.741 20 E HN 0.681 nan 8.360 nan 0.000 0.458 21 E N 0.514 120.684 120.200 -0.049 0.000 2.130 21 E HA -0.207 4.144 4.350 0.002 0.000 0.196 21 E C 2.052 178.648 176.600 -0.006 0.000 0.998 21 E CA 1.001 57.381 56.400 -0.034 0.000 0.806 21 E CB -0.005 29.651 29.700 -0.074 0.000 0.738 21 E HN 0.288 nan 8.360 nan 0.000 0.459 22 L N -0.506 120.692 121.223 -0.041 0.000 2.253 22 L HA -0.028 4.313 4.340 0.002 0.000 0.205 22 L C 2.467 179.390 176.870 0.088 0.000 1.078 22 L CA 0.614 55.467 54.840 0.022 0.000 0.805 22 L CB -0.137 41.878 42.059 -0.072 0.000 0.963 22 L HN 0.056 nan 8.230 nan 0.000 0.459 23 T N 0.152 114.718 114.554 0.020 0.000 2.759 23 T HA -0.147 4.204 4.350 0.002 0.000 0.269 23 T C 1.668 176.398 174.700 0.051 0.000 1.042 23 T CA 1.450 63.569 62.100 0.031 0.000 1.140 23 T CB -0.181 68.693 68.868 0.010 0.000 0.864 23 T HN 0.311 nan 8.240 nan 0.000 0.455 24 N N 0.332 119.069 118.700 0.062 0.000 2.250 24 N HA 0.030 4.772 4.740 0.002 0.000 0.181 24 N C 1.563 177.126 175.510 0.088 0.000 1.017 24 N CA 0.516 53.602 53.050 0.059 0.000 0.866 24 N CB -0.431 38.088 38.487 0.054 0.000 0.985 24 N HN 0.321 nan 8.380 nan 0.000 0.429 25 F N 2.227 122.162 119.950 -0.025 0.000 2.161 25 F HA -0.039 4.490 4.527 0.003 0.000 0.300 25 F C 2.034 177.825 175.800 -0.015 0.000 1.089 25 F CA 1.000 58.987 58.000 -0.022 0.000 1.282 25 F CB -0.156 38.826 39.000 -0.030 0.000 1.010 25 F HN -0.074 nan 8.300 nan 0.000 0.485 26 L N -0.488 120.773 121.223 0.064 0.000 2.109 26 L HA -0.159 4.182 4.340 0.002 0.000 0.207 26 L C 2.387 179.223 176.870 -0.056 0.000 1.086 26 L CA 1.129 55.961 54.840 -0.013 0.000 0.760 26 L CB -0.615 41.473 42.059 0.048 0.000 0.910 26 L HN 0.028 nan 8.230 nan 0.000 0.437 27 K N 0.323 120.704 120.400 -0.031 0.000 1.984 27 K HA -0.128 4.193 4.320 0.002 0.000 0.209 27 K C 2.283 178.841 176.600 -0.071 0.000 1.046 27 K CA 1.755 58.021 56.287 -0.036 0.000 0.934 27 K CB -0.285 32.207 32.500 -0.014 0.000 0.717 27 K HN 0.296 nan 8.250 nan 0.000 0.438 28 S N 1.120 116.766 115.700 -0.089 0.000 2.469 28 S HA -0.120 4.351 4.470 0.002 0.000 0.238 28 S C 1.827 176.317 174.600 -0.183 0.000 0.998 28 S CA 0.846 58.976 58.200 -0.116 0.000 0.957 28 S CB -0.145 62.992 63.200 -0.104 0.000 0.764 28 S HN 0.167 nan 8.310 nan 0.000 0.514 29 L N 2.242 123.319 121.223 -0.243 0.000 2.416 29 L HA 0.298 4.640 4.340 0.002 0.000 0.216 29 L C 1.863 178.647 176.870 -0.143 0.000 1.098 29 L CA 1.170 55.849 54.840 -0.269 0.000 0.840 29 L CB -0.232 41.594 42.059 -0.388 0.000 0.981 29 L HN 0.478 nan 8.230 nan 0.000 0.462 30 S N -2.569 113.070 115.700 -0.103 0.000 2.685 30 S HA 0.113 4.584 4.470 0.002 0.000 0.240 30 S C 0.667 175.226 174.600 -0.067 0.000 0.967 30 S CA -0.284 57.876 58.200 -0.067 0.000 1.009 30 S CB -0.563 62.611 63.200 -0.044 0.000 0.776 30 S HN 0.333 nan 8.310 nan 0.000 0.467 31 D N 1.885 122.241 120.400 -0.074 0.000 2.328 31 D HA 0.082 4.723 4.640 0.002 0.000 0.221 31 D C 0.192 176.455 176.300 -0.060 0.000 1.072 31 D CA 0.363 54.325 54.000 -0.063 0.000 0.850 31 D CB 0.240 41.003 40.800 -0.062 0.000 0.922 31 D HN 0.629 nan 8.370 nan 0.000 0.516 32 Q N 0.040 119.803 119.800 -0.062 0.000 3.557 32 Q HA 0.164 4.505 4.340 0.002 0.000 0.264 32 Q C -2.239 173.729 176.000 -0.054 0.000 0.850 32 Q CA -1.244 54.526 55.803 -0.054 0.000 0.833 32 Q CB 1.689 30.402 28.738 -0.041 0.000 1.505 32 Q HN -0.091 nan 8.270 nan 0.000 0.402 33 P HA -0.159 nan 4.420 nan 0.000 0.231 33 P C 0.592 177.776 177.300 -0.192 0.000 1.154 33 P CA 1.160 64.167 63.100 -0.155 0.000 0.762 33 P CB 0.082 31.654 31.700 -0.214 0.000 0.790 34 R N -0.703 119.725 120.500 -0.120 0.000 2.508 34 R HA 0.104 4.445 4.340 0.002 0.000 0.300 34 R C -0.280 176.050 176.300 0.049 0.000 0.970 34 R CA 0.129 56.143 56.100 -0.144 0.000 1.102 34 R CB 0.502 30.716 30.300 -0.144 0.000 1.246 34 R HN -0.088 nan 8.270 nan 0.000 0.539 35 D N 0.908 121.366 120.400 0.097 0.000 2.934 35 D HA 0.036 4.677 4.640 0.002 0.000 0.249 35 D C -1.729 174.600 176.300 0.048 0.000 1.293 35 D CA -0.372 53.682 54.000 0.089 0.000 0.812 35 D CB 0.733 41.547 40.800 0.023 0.000 1.439 35 D HN 0.090 nan 8.370 nan 0.000 0.555 36 L N 3.211 124.472 121.223 0.063 0.000 2.313 36 L HA 0.563 4.904 4.340 0.002 0.000 0.273 36 L C -2.569 174.225 176.870 -0.127 0.000 1.028 36 L CA -1.467 53.358 54.840 -0.025 0.000 0.871 36 L CB 1.091 43.162 42.059 0.020 0.000 1.242 36 L HN -0.039 nan 8.230 nan 0.000 0.434 37 P HA 0.007 nan 4.420 nan 0.000 0.269 37 P C -0.436 176.790 177.300 -0.123 0.000 1.205 37 P CA 0.156 63.177 63.100 -0.131 0.000 0.780 37 P CB 0.253 31.931 31.700 -0.038 0.000 0.858 38 H N 0.511 119.571 119.070 -0.017 0.000 2.983 38 H HA 0.105 4.662 4.556 0.002 0.000 0.361 38 H C 0.234 175.574 175.328 0.019 0.000 1.145 38 H CA 0.579 56.621 56.048 -0.010 0.000 1.404 38 H CB 0.149 29.910 29.762 -0.002 0.000 1.356 38 H HN 0.326 nan 8.280 nan 0.000 0.612 39 L N 3.086 124.411 121.223 0.170 0.000 2.408 39 L HA 0.365 4.706 4.340 0.002 0.000 0.268 39 L C -1.584 175.350 176.870 0.107 0.000 0.986 39 L CA -1.042 53.871 54.840 0.123 0.000 0.820 39 L CB 1.659 43.776 42.059 0.096 0.000 1.303 39 L HN 0.352 nan 8.230 nan 0.000 0.411 40 L N 5.825 127.113 121.223 0.109 0.000 2.442 40 L HA 0.523 4.864 4.340 0.002 0.000 0.261 40 L C -1.574 175.366 176.870 0.117 0.000 1.000 40 L CA -0.080 54.828 54.840 0.113 0.000 0.882 40 L CB 1.293 43.428 42.059 0.127 0.000 1.207 40 L HN 0.529 nan 8.230 nan 0.000 0.443 41 L N 5.893 127.164 121.223 0.080 0.000 2.264 41 L HA 0.496 4.837 4.340 0.002 0.000 0.289 41 L C -0.841 176.071 176.870 0.070 0.000 1.044 41 L CA -0.759 54.087 54.840 0.011 0.000 0.807 41 L CB 0.819 42.880 42.059 0.004 0.000 1.192 41 L HN 0.622 nan 8.230 nan 0.000 0.425 42 Y N 1.298 121.609 120.300 0.018 0.000 2.545 42 Y HA 0.974 5.525 4.550 0.001 0.000 0.348 42 Y C -0.059 175.850 175.900 0.015 0.000 1.002 42 Y CA -1.133 56.975 58.100 0.014 0.000 1.039 42 Y CB 2.102 40.567 38.460 0.008 0.000 1.271 42 Y HN 0.648 nan 8.280 nan 0.000 0.467 43 G N 1.362 110.298 108.800 0.226 0.000 2.336 43 G HA2 0.374 4.335 3.960 0.002 0.000 0.300 43 G HA3 0.374 4.335 3.960 0.002 0.000 0.300 43 G C -3.424 171.535 174.900 0.098 0.000 1.375 43 G CA -1.240 43.945 45.100 0.142 0.000 0.885 43 G HN 0.541 nan 8.290 nan 0.000 0.599 44 P HA 0.117 nan 4.420 nan 0.000 0.273 44 P C -0.153 177.170 177.300 0.039 0.000 1.252 44 P CA -0.334 62.793 63.100 0.045 0.000 0.809 44 P CB 0.397 32.114 31.700 0.029 0.000 1.017 45 N N -0.417 118.300 118.700 0.028 0.000 2.508 45 N HA 0.301 5.042 4.740 0.002 0.000 0.285 45 N C 0.934 176.456 175.510 0.019 0.000 1.144 45 N CA 0.564 53.631 53.050 0.028 0.000 0.978 45 N CB 0.413 38.918 38.487 0.030 0.000 1.180 45 N HN 0.690 nan 8.380 nan 0.000 0.484 46 G N 0.302 109.114 108.800 0.021 0.000 2.225 46 G HA2 -0.281 3.681 3.960 0.002 0.000 0.267 46 G HA3 -0.281 3.681 3.960 0.002 0.000 0.267 46 G C 0.717 175.609 174.900 -0.014 0.000 1.024 46 G CA 0.926 46.031 45.100 0.009 0.000 0.784 46 G HN 0.582 nan 8.290 nan 0.000 0.507 47 T N -0.615 113.942 114.554 0.004 0.000 3.057 47 T HA 0.402 4.753 4.350 0.002 0.000 0.254 47 T C 1.992 176.716 174.700 0.039 0.000 1.094 47 T CA 1.470 63.570 62.100 0.001 0.000 1.088 47 T CB 0.068 68.972 68.868 0.061 0.000 0.934 47 T HN 1.993 nan 8.240 nan 0.000 0.497 48 G N 2.378 111.209 108.800 0.053 0.000 2.141 48 G HA2 -0.227 3.734 3.960 0.002 0.000 0.195 48 G HA3 -0.227 3.734 3.960 0.002 0.000 0.195 48 G C 0.745 175.701 174.900 0.093 0.000 1.012 48 G CA 0.415 45.567 45.100 0.086 0.000 0.696 48 G HN 0.566 nan 8.290 nan 0.000 0.508 49 K N 0.106 120.547 120.400 0.069 0.000 2.044 49 K HA 0.224 4.546 4.320 0.002 0.000 0.204 49 K C 2.115 178.743 176.600 0.046 0.000 1.045 49 K CA 0.926 57.244 56.287 0.052 0.000 0.951 49 K CB -0.166 32.355 32.500 0.035 0.000 0.738 49 K HN 0.207 nan 8.250 nan 0.000 0.443 50 K N 0.852 121.279 120.400 0.045 0.000 2.160 50 K HA -0.097 4.224 4.320 0.002 0.000 0.206 50 K C 2.020 178.643 176.600 0.040 0.000 1.047 50 K CA 2.055 58.365 56.287 0.040 0.000 0.930 50 K CB -0.225 32.300 32.500 0.041 0.000 0.720 50 K HN 0.236 nan 8.250 nan 0.000 0.450 51 T N 0.138 114.724 114.554 0.054 0.000 2.978 51 T HA -0.048 4.303 4.350 0.002 0.000 0.262 51 T C 2.088 176.824 174.700 0.060 0.000 1.063 51 T CA 1.324 63.463 62.100 0.065 0.000 1.140 51 T CB -0.098 68.820 68.868 0.083 0.000 0.886 51 T HN 0.367 nan 8.240 nan 0.000 0.470 52 R N 0.176 120.712 120.500 0.059 0.000 2.357 52 R HA 0.118 4.459 4.340 0.002 0.000 0.202 52 R C 2.220 178.541 176.300 0.035 0.000 1.047 52 R CA 0.987 57.120 56.100 0.055 0.000 1.034 52 R CB -1.954 28.382 30.300 0.059 0.000 0.875 52 R HN 0.553 nan 8.270 nan 0.000 0.473 53 C N -1.145 118.166 119.300 0.019 0.000 2.810 53 C HA 0.245 4.706 4.460 0.002 0.000 0.283 53 C C 2.550 177.500 174.990 -0.066 0.000 1.408 53 C CA 0.542 59.554 59.018 -0.010 0.000 1.727 53 C CB -0.408 27.329 27.740 -0.006 0.000 2.089 53 C HN 0.659 nan 8.230 nan 0.000 0.608 54 M N 1.361 120.905 119.600 -0.094 0.000 2.629 54 M HA -0.080 4.402 4.480 0.002 0.000 0.257 54 M C 1.887 178.108 176.300 -0.132 0.000 1.071 54 M CA 1.127 56.294 55.300 -0.222 0.000 1.077 54 M CB -0.285 32.174 32.600 -0.235 0.000 1.423 54 M HN 0.547 nan 8.290 nan 0.000 0.508 55 A N -0.348 122.471 122.820 -0.001 0.000 2.044 55 A HA 0.054 4.375 4.320 0.002 0.000 0.213 55 A C 1.831 179.441 177.584 0.043 0.000 1.169 55 A CA 0.334 52.418 52.037 0.077 0.000 0.724 55 A CB -0.143 18.910 19.000 0.088 0.000 0.840 55 A HN 0.429 nan 8.150 nan 0.000 0.463 56 L N -0.611 120.620 121.223 0.012 0.000 2.418 56 L HA 0.227 4.569 4.340 0.002 0.000 0.218 56 L C 1.642 178.535 176.870 0.038 0.000 1.125 56 L CA 1.172 56.026 54.840 0.024 0.000 0.835 56 L CB -0.239 41.835 42.059 0.025 0.000 0.953 56 L HN 0.328 nan 8.230 nan 0.000 0.454 57 L N -0.484 120.724 121.223 -0.025 0.000 2.418 57 L HA -0.005 4.336 4.340 0.002 0.000 0.218 57 L C 2.194 179.086 176.870 0.037 0.000 1.125 57 L CA 0.899 55.732 54.840 -0.011 0.000 0.835 57 L CB -0.279 41.539 42.059 -0.400 0.000 0.953 57 L HN 0.442 nan 8.230 nan 0.000 0.454 58 E N -1.027 119.180 120.200 0.012 0.000 2.400 58 E HA -0.106 4.245 4.350 0.002 0.000 0.195 58 E C 2.118 178.740 176.600 0.037 0.000 1.012 58 E CA 0.804 57.230 56.400 0.043 0.000 0.875 58 E CB 0.104 29.909 29.700 0.174 0.000 0.859 58 E HN 0.116 nan 8.360 nan 0.000 0.498 59 S N -0.143 115.582 115.700 0.042 0.000 2.395 59 S HA 0.039 4.511 4.470 0.002 0.000 0.225 59 S C 1.742 176.341 174.600 -0.002 0.000 1.027 59 S CA 0.786 58.998 58.200 0.019 0.000 0.965 59 S CB -0.167 63.044 63.200 0.019 0.000 0.812 59 S HN 0.386 nan 8.310 nan 0.000 0.482 60 I N -0.342 120.242 120.570 0.023 0.000 2.368 60 I HA 0.152 4.323 4.170 0.002 0.000 0.238 60 I C 0.618 176.640 176.117 -0.159 0.000 1.076 60 I CA 0.263 61.520 61.300 -0.072 0.000 1.397 60 I CB -0.236 37.732 38.000 -0.055 0.000 1.141 60 I HN 0.188 nan 8.210 nan 0.000 0.430 61 F N 0.865 120.741 119.950 -0.123 0.000 2.181 61 F HA 0.418 4.946 4.527 0.002 0.000 0.285 61 F C 1.337 176.923 175.800 -0.357 0.000 1.134 61 F CA -0.807 57.047 58.000 -0.244 0.000 1.139 61 F CB -0.546 38.213 39.000 -0.402 0.000 1.614 61 F HN -0.157 nan 8.300 nan 0.000 0.519 62 G N 0.062 108.593 108.800 -0.449 0.000 2.406 62 G HA2 0.295 4.256 3.960 0.002 0.000 0.251 62 G HA3 0.295 4.256 3.960 0.002 0.000 0.251 62 G C -2.226 172.553 174.900 -0.201 0.000 1.271 62 G CA -0.929 43.998 45.100 -0.289 0.000 0.859 62 G HN 0.312 nan 8.290 nan 0.000 0.540 63 P HA -0.083 nan 4.420 nan 0.000 0.218 63 P C 1.729 179.098 177.300 0.114 0.000 1.146 63 P CA 1.416 64.542 63.100 0.044 0.000 0.813 63 P CB 0.289 31.995 31.700 0.010 0.000 0.778 64 G N -0.173 108.678 108.800 0.086 0.000 3.352 64 G HA2 -0.012 3.949 3.960 0.002 0.000 0.236 64 G HA3 -0.012 3.949 3.960 0.002 0.000 0.236 64 G C 0.540 175.593 174.900 0.254 0.000 1.324 64 G CA -0.065 45.133 45.100 0.165 0.000 1.404 64 G HN 0.275 nan 8.290 nan 0.000 0.542 65 V N 0.603 120.665 119.914 0.246 0.000 3.164 65 V HA 0.412 4.533 4.120 0.002 0.000 0.388 65 V C -0.912 175.262 176.094 0.134 0.000 1.279 65 V CA -0.553 61.828 62.300 0.135 0.000 1.426 65 V CB -1.088 30.613 31.823 -0.204 0.000 1.330 65 V HN 0.291 nan 8.190 nan 0.000 0.511 66 Y N 0.983 121.346 120.300 0.105 0.000 2.329 66 Y HA 0.839 5.390 4.550 0.002 0.000 0.328 66 Y C 0.203 176.148 175.900 0.075 0.000 0.992 66 Y CA -0.951 57.205 58.100 0.093 0.000 1.151 66 Y CB 1.677 40.169 38.460 0.052 0.000 1.150 66 Y HN 0.324 nan 8.280 nan 0.000 0.450 87 V N 0.437 120.330 119.914 -0.035 0.000 3.049 87 V HA 0.472 4.593 4.120 0.002 0.000 0.309 87 V C 0.030 176.089 176.094 -0.058 0.000 1.148 87 V CA -0.820 61.453 62.300 -0.045 0.000 0.990 87 V CB 2.885 34.678 31.823 -0.050 0.000 1.039 87 V HN 0.147 nan 8.190 nan 0.000 0.430 88 V N 2.941 122.811 119.914 -0.074 0.000 2.299 88 V HA 0.331 4.452 4.120 0.002 0.000 0.255 88 V C 0.559 176.552 176.094 -0.169 0.000 1.100 88 V CA -0.152 62.090 62.300 -0.097 0.000 0.938 88 V CB 0.476 32.247 31.823 -0.086 0.000 1.139 88 V HN 0.982 nan 8.190 nan 0.000 0.490 89 S N 3.304 118.917 115.700 -0.146 0.000 2.617 89 S HA 0.803 5.274 4.470 0.002 0.000 0.283 89 S C -0.165 174.322 174.600 -0.188 0.000 1.189 89 S CA -0.573 57.518 58.200 -0.180 0.000 1.036 89 S CB 2.039 65.173 63.200 -0.110 0.000 1.014 89 S HN 0.617 nan 8.310 nan 0.000 0.522 90 S N 0.698 116.269 115.700 -0.216 0.000 2.588 90 S HA 0.594 5.065 4.470 0.002 0.000 0.275 90 S C -2.511 172.082 174.600 -0.012 0.000 1.130 90 S CA -1.647 56.502 58.200 -0.086 0.000 0.855 90 S CB 1.572 64.718 63.200 -0.089 0.000 1.116 90 S HN 0.627 nan 8.310 nan 0.000 0.472 91 P HA 0.074 nan 4.420 nan 0.000 0.250 91 P C -0.389 176.677 177.300 -0.390 0.000 1.239 91 P CA 0.815 63.831 63.100 -0.141 0.000 0.756 91 P CB -0.349 31.269 31.700 -0.137 0.000 1.013 92 Y N -1.851 118.448 120.300 -0.002 0.000 2.450 92 Y HA 0.140 4.692 4.550 0.002 0.000 0.279 92 Y C 1.349 177.151 175.900 -0.163 0.000 1.106 92 Y CA -0.428 57.616 58.100 -0.094 0.000 1.143 92 Y CB 0.260 38.569 38.460 -0.252 0.000 1.328 92 Y HN 0.096 nan 8.280 nan 0.000 0.553 93 H N -0.029 118.969 119.070 -0.121 0.000 2.990 93 H HA 0.721 5.279 4.556 0.002 0.000 0.336 93 H C -1.428 173.848 175.328 -0.086 0.000 1.306 93 H CA -1.536 54.425 56.048 -0.144 0.000 1.118 93 H CB 1.513 31.136 29.762 -0.232 0.000 1.856 93 H HN 0.137 nan 8.280 nan 0.000 0.538 94 L N -1.053 120.034 121.223 -0.227 0.000 2.409 94 L HA 0.726 5.067 4.340 0.002 0.000 0.262 94 L C -1.157 175.627 176.870 -0.143 0.000 0.992 94 L CA -0.906 53.782 54.840 -0.254 0.000 0.817 94 L CB 3.140 45.123 42.059 -0.127 0.000 1.350 94 L HN 0.586 nan 8.230 nan 0.000 0.411 95 E N 3.190 123.308 120.200 -0.137 0.000 2.166 95 E HA 0.533 4.884 4.350 0.002 0.000 0.275 95 E C -1.092 175.486 176.600 -0.038 0.000 0.941 95 E CA -0.834 55.535 56.400 -0.052 0.000 0.784 95 E CB 2.730 32.404 29.700 -0.044 0.000 1.115 95 E HN 0.392 nan 8.360 nan 0.000 0.399 96 I N 2.745 123.306 120.570 -0.016 0.000 2.362 96 I HA 0.233 4.405 4.170 0.002 0.000 0.289 96 I C -0.364 175.748 176.117 -0.008 0.000 0.994 96 I CA -0.395 60.897 61.300 -0.014 0.000 1.158 96 I CB 1.512 39.506 38.000 -0.010 0.000 1.315 96 I HN 0.426 nan 8.210 nan 0.000 0.451 97 T N 7.527 122.074 114.554 -0.011 0.000 2.930 97 T HA 0.311 4.662 4.350 0.002 0.000 0.313 97 T C -2.283 172.411 174.700 -0.010 0.000 1.019 97 T CA -1.039 61.057 62.100 -0.008 0.000 1.004 97 T CB 1.346 70.210 68.868 -0.008 0.000 0.987 97 T HN 0.253 nan 8.240 nan 0.000 0.456 98 P HA 0.124 nan 4.420 nan 0.000 0.237 98 P C 0.091 177.384 177.300 -0.012 0.000 1.701 98 P CA -0.015 63.079 63.100 -0.010 0.000 0.955 98 P CB -0.434 31.260 31.700 -0.009 0.000 1.937 105 D N -1.240 119.155 120.400 -0.009 0.000 1.689 105 D HA -0.094 4.547 4.640 0.002 0.000 0.643 105 D C 1.050 177.346 176.300 -0.007 0.000 0.804 105 D CA 0.079 54.073 54.000 -0.009 0.000 1.125 105 D CB 0.581 41.375 40.800 -0.010 0.000 1.506 105 D HN 0.577 nan 8.370 nan 0.000 0.499 106 R N 1.538 122.034 120.500 -0.006 0.000 2.127 106 R HA -0.077 4.265 4.340 0.002 0.000 0.238 106 R C 1.909 178.208 176.300 -0.002 0.000 1.134 106 R CA 1.323 57.421 56.100 -0.003 0.000 0.975 106 R CB -0.596 29.703 30.300 -0.003 0.000 0.865 106 R HN 0.120 nan 8.270 nan 0.000 0.447 107 I N 1.464 122.033 120.570 -0.003 0.000 2.163 107 I HA -0.212 3.959 4.170 0.002 0.000 0.243 107 I C 2.521 178.635 176.117 -0.004 0.000 1.085 107 I CA 1.067 62.365 61.300 -0.003 0.000 1.347 107 I CB -1.135 36.862 38.000 -0.004 0.000 1.044 107 I HN 0.062 nan 8.210 nan 0.000 0.408 108 V N 1.359 121.269 119.914 -0.007 0.000 2.255 108 V HA -0.268 3.853 4.120 0.002 0.000 0.247 108 V C 2.619 178.708 176.094 -0.008 0.000 1.051 108 V CA 1.425 63.719 62.300 -0.010 0.000 1.018 108 V CB -0.482 31.334 31.823 -0.012 0.000 0.641 108 V HN 0.196 nan 8.190 nan 0.000 0.445 109 I N 1.008 121.575 120.570 -0.005 0.000 2.053 109 I HA -0.371 3.800 4.170 0.002 0.000 0.236 109 I C 2.852 178.972 176.117 0.005 0.000 1.038 109 I CA 2.646 63.945 61.300 -0.001 0.000 1.304 109 I CB -1.732 36.268 38.000 -0.000 0.000 1.023 109 I HN 0.606 nan 8.210 nan 0.000 0.395 110 Q N 0.700 120.507 119.800 0.011 0.000 2.170 110 Q HA -0.198 4.143 4.340 0.002 0.000 0.203 110 Q C 1.806 177.814 176.000 0.012 0.000 0.976 110 Q CA 1.626 57.444 55.803 0.025 0.000 0.858 110 Q CB -0.291 28.464 28.738 0.029 0.000 0.907 110 Q HN 0.592 nan 8.270 nan 0.000 0.433 111 E N 0.600 120.799 120.200 -0.001 0.000 2.024 111 E HA -0.109 4.242 4.350 0.002 0.000 0.190 111 E C 2.068 178.651 176.600 -0.028 0.000 0.974 111 E CA 0.784 57.176 56.400 -0.014 0.000 0.810 111 E CB -0.165 29.528 29.700 -0.012 0.000 0.775 111 E HN 0.246 nan 8.360 nan 0.000 0.453 112 L N 1.886 123.094 121.223 -0.025 0.000 1.971 112 L HA -0.226 4.116 4.340 0.002 0.000 0.215 112 L C 2.186 179.032 176.870 -0.040 0.000 1.072 112 L CA 1.670 56.492 54.840 -0.031 0.000 0.758 112 L CB -0.770 41.274 42.059 -0.025 0.000 0.889 112 L HN 0.144 nan 8.230 nan 0.000 0.433 113 L N -0.539 120.666 121.223 -0.030 0.000 1.956 113 L HA -0.324 4.017 4.340 0.002 0.000 0.216 113 L C 2.660 179.476 176.870 -0.091 0.000 1.073 113 L CA 2.119 56.941 54.840 -0.031 0.000 0.762 113 L CB -0.838 41.224 42.059 0.006 0.000 0.889 113 L HN 0.290 nan 8.230 nan 0.000 0.433 114 K N -0.129 120.198 120.400 -0.121 0.000 2.173 114 K HA -0.236 4.085 4.320 0.002 0.000 0.207 114 K C 1.937 178.374 176.600 -0.271 0.000 1.046 114 K CA 1.673 57.778 56.287 -0.304 0.000 0.929 114 K CB -0.189 32.193 32.500 -0.197 0.000 0.720 114 K HN 0.455 nan 8.250 nan 0.000 0.453 115 E N 0.277 120.390 120.200 -0.145 0.000 2.106 115 E HA -0.122 4.230 4.350 0.002 0.000 0.192 115 E C 1.771 178.311 176.600 -0.101 0.000 0.984 115 E CA 0.948 57.283 56.400 -0.109 0.000 0.806 115 E CB 0.114 29.774 29.700 -0.068 0.000 0.750 115 E HN 0.049 nan 8.360 nan 0.000 0.458 116 V N 1.074 120.934 119.914 -0.090 0.000 3.305 116 V HA -0.096 4.025 4.120 0.002 0.000 0.269 116 V C 1.956 178.011 176.094 -0.065 0.000 1.157 116 V CA 1.216 63.481 62.300 -0.058 0.000 1.157 116 V CB -0.382 31.422 31.823 -0.032 0.000 0.772 116 V HN 0.239 nan 8.190 nan 0.000 0.498 117 A N -0.622 122.108 122.820 -0.150 0.000 2.206 117 A HA -0.083 4.238 4.320 0.002 0.000 0.211 117 A C 1.923 179.443 177.584 -0.107 0.000 1.158 117 A CA 0.510 52.438 52.037 -0.181 0.000 0.761 117 A CB -0.305 18.357 19.000 -0.564 0.000 0.801 117 A HN 0.604 nan 8.150 nan 0.000 0.473 118 Q N -0.479 119.269 119.800 -0.087 0.000 2.373 118 Q HA 0.154 4.496 4.340 0.002 0.000 0.206 118 Q C -0.219 175.771 176.000 -0.016 0.000 0.942 118 Q CA -0.043 55.732 55.803 -0.047 0.000 0.953 118 Q CB 0.017 28.725 28.738 -0.050 0.000 1.022 118 Q HN 0.435 nan 8.270 nan 0.000 0.502 119 M N 1.530 121.130 119.600 -0.000 0.000 3.213 119 M HA 0.061 4.542 4.480 0.002 0.000 0.275 119 M C 0.384 176.708 176.300 0.040 0.000 1.424 119 M CA 0.630 55.943 55.300 0.022 0.000 1.561 119 M CB -0.771 31.855 32.600 0.043 0.000 1.109 119 M HN 0.324 nan 8.290 nan 0.000 0.552 120 E N -0.374 119.841 120.200 0.025 0.000 2.527 120 E HA 0.103 4.455 4.350 0.002 0.000 0.211 120 E C -0.020 176.589 176.600 0.015 0.000 1.031 120 E CA -0.238 56.179 56.400 0.029 0.000 1.654 120 E CB 0.249 29.974 29.700 0.041 0.000 2.873 120 E HN 0.490 nan 8.360 nan 0.000 1.109 135 Y N 1.491 121.845 120.300 0.090 0.000 2.139 135 Y HA 0.351 4.902 4.550 0.002 0.000 0.368 135 Y C 0.108 176.123 175.900 0.192 0.000 1.260 135 Y CA -0.599 57.572 58.100 0.119 0.000 1.696 135 Y CB 0.183 38.706 38.460 0.105 0.000 1.439 135 Y HN -0.209 nan 8.280 nan 0.000 0.707 136 K N -0.234 120.501 120.400 0.557 0.000 2.422 136 K HA 0.587 4.908 4.320 0.002 0.000 0.251 136 K C -1.966 174.789 176.600 0.260 0.000 0.933 136 K CA -0.640 55.882 56.287 0.391 0.000 0.798 136 K CB 1.556 34.172 32.500 0.193 0.000 1.238 136 K HN 0.875 nan 8.250 nan 0.000 0.428 137 C N 2.947 122.364 119.300 0.196 0.000 2.350 137 C HA 0.607 5.069 4.460 0.002 0.000 0.348 137 C C -0.523 174.514 174.990 0.078 0.000 1.260 137 C CA -0.613 58.462 59.018 0.095 0.000 1.966 137 C CB 0.515 28.285 27.740 0.050 0.000 2.380 137 C HN 0.464 nan 8.230 nan 0.000 0.535 138 V N 4.991 124.945 119.914 0.067 0.000 2.531 138 V HA 0.444 4.565 4.120 0.002 0.000 0.301 138 V C -0.598 175.529 176.094 0.055 0.000 1.034 138 V CA -0.363 61.970 62.300 0.054 0.000 0.865 138 V CB 1.451 33.298 31.823 0.039 0.000 0.995 138 V HN 0.620 nan 8.190 nan 0.000 0.424 139 I N 5.739 126.345 120.570 0.059 0.000 2.321 139 I HA 0.385 4.556 4.170 0.002 0.000 0.291 139 I C -0.135 176.000 176.117 0.031 0.000 0.998 139 I CA -0.224 61.107 61.300 0.052 0.000 1.227 139 I CB 1.369 39.411 38.000 0.070 0.000 1.368 139 I HN 0.333 nan 8.210 nan 0.000 0.466 140 I N 6.278 126.864 120.570 0.026 0.000 2.282 140 I HA 0.206 4.377 4.170 0.002 0.000 0.290 140 I C 0.111 176.240 176.117 0.020 0.000 1.090 140 I CA -0.289 61.020 61.300 0.016 0.000 1.231 140 I CB -0.354 37.652 38.000 0.010 0.000 1.434 140 I HN 0.496 nan 8.210 nan 0.000 0.487 141 N N 6.620 125.330 118.700 0.017 0.000 2.470 141 N HA 0.081 4.822 4.740 0.002 0.000 0.268 141 N C 0.029 175.548 175.510 0.015 0.000 1.136 141 N CA 0.126 53.188 53.050 0.019 0.000 0.961 141 N CB 0.739 39.236 38.487 0.016 0.000 1.067 141 N HN 0.428 nan 8.380 nan 0.000 0.468 142 E N 0.016 120.228 120.200 0.020 0.000 2.266 142 E HA -0.209 4.142 4.350 0.002 0.000 0.209 142 E C -0.056 176.552 176.600 0.012 0.000 1.286 142 E CA 0.259 56.668 56.400 0.016 0.000 0.677 142 E CB -1.325 28.380 29.700 0.008 0.000 1.173 142 E HN 0.684 nan 8.360 nan 0.000 0.384 143 A N 0.880 123.711 122.820 0.018 0.000 2.248 143 A HA -0.125 4.196 4.320 0.002 0.000 0.210 143 A C 1.601 179.188 177.584 0.004 0.000 1.174 143 A CA 0.903 52.947 52.037 0.011 0.000 0.750 143 A CB -0.062 18.949 19.000 0.018 0.000 0.780 143 A HN 0.420 nan 8.150 nan 0.000 0.478 144 N N 0.159 118.861 118.700 0.005 0.000 2.395 144 N HA -0.084 4.658 4.740 0.002 0.000 0.175 144 N C 1.630 177.136 175.510 -0.006 0.000 1.029 144 N CA 1.268 54.316 53.050 -0.003 0.000 0.897 144 N CB -0.203 38.283 38.487 -0.001 0.000 0.991 144 N HN 0.595 nan 8.380 nan 0.000 0.441 145 S N 0.358 116.055 115.700 -0.005 0.000 2.660 145 S HA 0.117 4.588 4.470 0.002 0.000 0.228 145 S C 0.740 175.335 174.600 -0.009 0.000 0.966 145 S CA -0.104 58.091 58.200 -0.008 0.000 0.940 145 S CB -0.482 62.714 63.200 -0.007 0.000 0.773 145 S HN 0.130 nan 8.310 nan 0.000 0.535 146 L N 2.366 123.584 121.223 -0.009 0.000 2.292 146 L HA 0.359 4.701 4.340 0.002 0.000 0.284 146 L C 0.189 177.053 176.870 -0.011 0.000 1.065 146 L CA -0.554 54.280 54.840 -0.010 0.000 0.806 146 L CB 1.332 43.385 42.059 -0.009 0.000 1.175 146 L HN 0.088 nan 8.230 nan 0.000 0.431 147 T N 2.100 116.647 114.554 -0.011 0.000 2.913 147 T HA 0.089 4.440 4.350 0.002 0.000 0.297 147 T C 1.216 175.909 174.700 -0.012 0.000 1.029 147 T CA -0.564 61.529 62.100 -0.012 0.000 1.104 147 T CB 1.409 70.270 68.868 -0.011 0.000 0.964 147 T HN 0.535 nan 8.240 nan 0.000 0.532 148 K N 1.240 121.633 120.400 -0.013 0.000 2.089 148 K HA -0.178 4.143 4.320 0.002 0.000 0.210 148 K C 1.485 178.079 176.600 -0.011 0.000 1.048 148 K CA 1.630 57.910 56.287 -0.013 0.000 0.926 148 K CB -0.014 32.478 32.500 -0.013 0.000 0.714 148 K HN 0.560 nan 8.250 nan 0.000 0.448 149 D N -0.150 120.244 120.400 -0.009 0.000 2.312 149 D HA -0.078 4.563 4.640 0.002 0.000 0.211 149 D C 1.607 177.904 176.300 -0.006 0.000 0.964 149 D CA 0.805 54.801 54.000 -0.007 0.000 0.877 149 D CB 0.213 41.009 40.800 -0.007 0.000 0.924 149 D HN 0.248 nan 8.370 nan 0.000 0.515 150 A N 0.832 123.647 122.820 -0.008 0.000 1.871 150 A HA -0.105 4.216 4.320 0.002 0.000 0.211 150 A C 2.150 179.729 177.584 -0.008 0.000 1.207 150 A CA 0.564 52.597 52.037 -0.007 0.000 0.620 150 A CB -0.413 18.582 19.000 -0.008 0.000 0.860 150 A HN 0.043 nan 8.150 nan 0.000 0.450 151 Q N -0.287 119.506 119.800 -0.011 0.000 2.096 151 Q HA -0.238 4.103 4.340 0.002 0.000 0.208 151 Q C 2.360 178.351 176.000 -0.015 0.000 0.993 151 Q CA 1.752 57.546 55.803 -0.015 0.000 0.862 151 Q CB -0.468 28.260 28.738 -0.017 0.000 0.915 151 Q HN 0.671 nan 8.270 nan 0.000 0.416 152 A N 0.811 123.624 122.820 -0.013 0.000 1.986 152 A HA -0.228 4.093 4.320 0.002 0.000 0.220 152 A C 2.206 179.785 177.584 -0.008 0.000 1.171 152 A CA 1.832 53.862 52.037 -0.011 0.000 0.640 152 A CB -0.739 18.256 19.000 -0.009 0.000 0.811 152 A HN 0.457 nan 8.150 nan 0.000 0.451 153 A N -0.456 122.362 122.820 -0.004 0.000 1.854 153 A HA 0.057 4.378 4.320 0.002 0.000 0.214 153 A C 2.192 179.780 177.584 0.006 0.000 1.192 153 A CA 1.313 53.353 52.037 0.005 0.000 0.611 153 A CB -0.675 18.330 19.000 0.008 0.000 0.832 153 A HN 0.729 nan 8.150 nan 0.000 0.442 154 L N -0.184 121.037 121.223 -0.003 0.000 2.042 154 L HA -0.223 4.118 4.340 0.002 0.000 0.210 154 L C 2.616 179.469 176.870 -0.027 0.000 1.076 154 L CA 2.243 57.077 54.840 -0.010 0.000 0.749 154 L CB -0.366 41.680 42.059 -0.023 0.000 0.893 154 L HN 0.536 nan 8.230 nan 0.000 0.432 155 R N -0.265 120.215 120.500 -0.033 0.000 2.127 155 R HA -0.239 4.102 4.340 0.002 0.000 0.228 155 R C 2.406 178.685 176.300 -0.035 0.000 1.125 155 R CA 1.838 57.912 56.100 -0.044 0.000 0.904 155 R CB -0.474 29.806 30.300 -0.032 0.000 0.831 155 R HN 0.276 nan 8.270 nan 0.000 0.431 156 R N 0.042 120.528 120.500 -0.023 0.000 2.153 156 R HA -0.130 4.211 4.340 0.002 0.000 0.252 156 R C 2.249 178.531 176.300 -0.029 0.000 1.158 156 R CA 2.199 58.283 56.100 -0.027 0.000 0.975 156 R CB -1.148 29.142 30.300 -0.017 0.000 0.871 156 R HN 0.486 nan 8.270 nan 0.000 0.450 157 T N 1.205 115.767 114.554 0.013 0.000 2.788 157 T HA -0.119 4.232 4.350 0.002 0.000 0.268 157 T C 1.980 176.722 174.700 0.070 0.000 1.044 157 T CA 1.479 63.631 62.100 0.085 0.000 1.139 157 T CB -0.068 68.871 68.868 0.118 0.000 0.867 157 T HN 0.217 nan 8.240 nan 0.000 0.454 158 M N 0.793 120.394 119.600 0.002 0.000 2.059 158 M HA -0.092 4.389 4.480 0.002 0.000 0.259 158 M C 2.523 178.847 176.300 0.041 0.000 1.072 158 M CA 1.634 56.925 55.300 -0.015 0.000 1.117 158 M CB -0.394 32.092 32.600 -0.189 0.000 1.320 158 M HN 0.227 nan 8.290 nan 0.000 0.408 159 E N 0.435 120.631 120.200 -0.008 0.000 2.209 159 E HA -0.240 4.111 4.350 0.002 0.000 0.196 159 E C 1.601 178.155 176.600 -0.077 0.000 0.993 159 E CA 1.238 57.628 56.400 -0.017 0.000 0.819 159 E CB 0.240 29.922 29.700 -0.031 0.000 0.745 159 E HN 0.187 nan 8.360 nan 0.000 0.477 160 K N 0.075 120.377 120.400 -0.165 0.000 2.011 160 K HA -0.103 4.218 4.320 0.002 0.000 0.216 160 K C 0.543 176.905 176.600 -0.398 0.000 1.026 160 K CA 1.463 57.488 56.287 -0.436 0.000 0.987 160 K CB -0.474 31.533 32.500 -0.822 0.000 0.907 160 K HN 0.094 nan 8.250 nan 0.000 0.448 161 Y N 1.446 121.774 120.300 0.046 0.000 2.994 161 Y HA 0.131 4.682 4.550 0.002 0.000 0.393 161 Y C 1.214 177.160 175.900 0.076 0.000 1.118 161 Y CA -0.197 57.937 58.100 0.055 0.000 1.906 161 Y CB -0.929 37.561 38.460 0.050 0.000 1.925 161 Y HN 0.187 nan 8.280 nan 0.000 0.446 162 S N -0.920 114.867 115.700 0.145 0.000 2.474 162 S HA -0.168 4.303 4.470 0.002 0.000 0.235 162 S C 1.662 176.323 174.600 0.102 0.000 0.997 162 S CA 0.629 58.923 58.200 0.157 0.000 0.949 162 S CB -0.040 63.246 63.200 0.142 0.000 0.766 162 S HN 0.563 nan 8.310 nan 0.000 0.517 163 K N 1.829 122.303 120.400 0.123 0.000 2.025 163 K HA 0.073 4.394 4.320 0.002 0.000 0.207 163 K C 1.461 178.178 176.600 0.195 0.000 1.049 163 K CA 1.306 57.673 56.287 0.134 0.000 0.933 163 K CB -0.240 32.329 32.500 0.115 0.000 0.714 163 K HN 0.371 nan 8.250 nan 0.000 0.438 164 N N 0.201 119.023 118.700 0.202 0.000 2.412 164 N HA 0.045 4.786 4.740 0.002 0.000 0.184 164 N C -0.101 175.540 175.510 0.217 0.000 1.101 164 N CA 0.651 53.830 53.050 0.216 0.000 0.881 164 N CB 0.663 39.248 38.487 0.162 0.000 0.969 164 N HN 0.081 nan 8.380 nan 0.000 0.459 165 I N 1.169 121.839 120.570 0.167 0.000 2.582 165 I HA 0.357 4.528 4.170 0.002 0.000 0.292 165 I C -0.382 175.746 176.117 0.018 0.000 1.066 165 I CA -0.534 60.835 61.300 0.115 0.000 1.053 165 I CB 2.296 40.391 38.000 0.158 0.000 1.241 165 I HN -0.252 nan 8.210 nan 0.000 0.421 166 R N 5.808 126.263 120.500 -0.074 0.000 2.532 166 R HA 0.643 4.985 4.340 0.002 0.000 0.297 166 R C -1.047 175.316 176.300 0.105 0.000 0.984 166 R CA -0.758 55.252 56.100 -0.151 0.000 0.884 166 R CB 2.350 32.307 30.300 -0.571 0.000 1.182 166 R HN 0.537 nan 8.270 nan 0.000 0.442 167 L N 3.960 125.421 121.223 0.396 0.000 2.309 167 L HA 0.539 4.880 4.340 0.002 0.000 0.282 167 L C -0.235 176.725 176.870 0.151 0.000 1.036 167 L CA -0.976 53.981 54.840 0.196 0.000 0.806 167 L CB 1.216 43.294 42.059 0.032 0.000 1.220 167 L HN 0.380 nan 8.230 nan 0.000 0.429 168 I N 3.996 124.616 120.570 0.084 0.000 2.437 168 I HA 0.317 4.488 4.170 0.002 0.000 0.279 168 I C -0.245 175.904 176.117 0.054 0.000 1.028 168 I CA -0.040 61.300 61.300 0.068 0.000 1.142 168 I CB 1.257 39.286 38.000 0.050 0.000 1.266 168 I HN 0.465 nan 8.210 nan 0.000 0.461 169 M N 5.802 125.435 119.600 0.054 0.000 2.061 169 M HA 0.452 4.933 4.480 0.002 0.000 0.346 169 M C -0.608 175.726 176.300 0.056 0.000 1.112 169 M CA -0.648 54.679 55.300 0.046 0.000 1.021 169 M CB 1.300 33.922 32.600 0.036 0.000 1.530 169 M HN 0.099 nan 8.290 nan 0.000 0.437 170 V N 3.591 123.534 119.914 0.049 0.000 2.509 170 V HA 0.586 4.707 4.120 0.002 0.000 0.284 170 V C 0.126 176.255 176.094 0.058 0.000 1.047 170 V CA -0.347 61.985 62.300 0.053 0.000 0.952 170 V CB 1.108 32.957 31.823 0.043 0.000 0.988 170 V HN 1.155 nan 8.190 nan 0.000 0.469 171 C N 2.487 121.834 119.300 0.079 0.000 3.253 171 C HA 0.729 5.190 4.460 0.002 0.000 0.362 171 C C -1.921 173.137 174.990 0.113 0.000 1.487 171 C CA -0.885 58.181 59.018 0.079 0.000 1.179 171 C CB 1.879 29.661 27.740 0.071 0.000 1.660 171 C HN 0.820 nan 8.230 nan 0.000 0.438 172 D N -0.032 120.423 120.400 0.091 0.000 2.787 172 D HA 0.544 5.185 4.640 0.002 0.000 0.246 172 D C -0.826 175.509 176.300 0.057 0.000 1.150 172 D CA -0.043 54.020 54.000 0.104 0.000 0.864 172 D CB 1.557 42.398 40.800 0.068 0.000 1.481 172 D HN 1.404 nan 8.370 nan 0.000 0.509 173 S N 1.365 117.090 115.700 0.043 0.000 3.598 173 S HA -0.197 4.274 4.470 0.002 0.000 0.602 173 S C 0.435 174.956 174.600 -0.132 0.000 0.614 173 S CA -0.028 58.131 58.200 -0.068 0.000 1.417 173 S CB -1.303 61.878 63.200 -0.031 0.000 0.922 173 S HN 0.791 nan 8.310 nan 0.000 0.924 174 M N 2.622 122.032 119.600 -0.318 0.000 3.201 174 M HA 0.053 4.534 4.480 0.002 0.000 0.194 174 M C 1.474 177.666 176.300 -0.180 0.000 1.313 174 M CA 0.560 55.700 55.300 -0.267 0.000 1.332 174 M CB -0.392 31.926 32.600 -0.469 0.000 1.542 174 M HN 0.690 nan 8.290 nan 0.000 0.428 175 S N 1.510 117.136 115.700 -0.124 0.000 2.356 175 S HA 0.155 4.626 4.470 0.002 0.000 0.219 175 S C -0.971 173.594 174.600 -0.058 0.000 1.036 175 S CA 0.284 58.432 58.200 -0.086 0.000 0.965 175 S CB -0.537 62.623 63.200 -0.066 0.000 0.864 175 S HN 0.543 nan 8.310 nan 0.000 0.471 176 P HA 0.259 nan 4.420 nan 0.000 0.254 176 P C -0.820 176.462 177.300 -0.029 0.000 1.631 176 P CA 0.186 63.267 63.100 -0.033 0.000 0.861 176 P CB -0.409 31.275 31.700 -0.025 0.000 1.663 177 I N 2.426 122.975 120.570 -0.036 0.000 2.390 177 I HA 0.223 4.394 4.170 0.002 0.000 0.283 177 I C 1.233 177.333 176.117 -0.027 0.000 1.016 177 I CA -2.051 59.232 61.300 -0.028 0.000 1.151 177 I CB 1.124 39.108 38.000 -0.027 0.000 1.293 177 I HN 0.000 nan 8.210 nan 0.000 0.458 178 I N 2.678 123.235 120.570 -0.022 0.000 2.948 178 I HA 0.032 4.203 4.170 0.002 0.000 0.303 178 I C 1.489 177.595 176.117 -0.018 0.000 1.224 178 I CA 0.045 61.333 61.300 -0.020 0.000 1.442 178 I CB 0.672 38.661 38.000 -0.018 0.000 1.328 178 I HN 0.659 nan 8.210 nan 0.000 0.578 179 A N 6.122 128.932 122.820 -0.016 0.000 1.908 179 A HA -0.042 4.279 4.320 0.002 0.000 0.218 179 A C 0.063 177.642 177.584 -0.007 0.000 1.181 179 A CA 1.650 53.680 52.037 -0.011 0.000 0.627 179 A CB -2.100 16.894 19.000 -0.010 0.000 0.818 179 A HN 0.849 nan 8.150 nan 0.000 0.445 180 P HA -0.163 nan 4.420 nan 0.000 0.219 180 P C 1.080 178.373 177.300 -0.012 0.000 1.144 180 P CA 0.969 64.063 63.100 -0.009 0.000 0.806 180 P CB 0.000 31.692 31.700 -0.013 0.000 0.771 181 I N -1.252 119.309 120.570 -0.015 0.000 2.628 181 I HA -0.028 4.144 4.170 0.002 0.000 0.255 181 I C 1.917 178.034 176.117 -0.000 0.000 1.119 181 I CA 0.977 62.264 61.300 -0.021 0.000 1.448 181 I CB -0.991 36.992 38.000 -0.029 0.000 1.133 181 I HN 0.004 nan 8.210 nan 0.000 0.438 182 K N 1.397 121.801 120.400 0.007 0.000 2.074 182 K HA -0.127 4.195 4.320 0.002 0.000 0.209 182 K C 1.332 177.953 176.600 0.035 0.000 1.048 182 K CA 1.771 58.072 56.287 0.023 0.000 0.926 182 K CB -0.245 32.262 32.500 0.012 0.000 0.713 182 K HN 0.318 nan 8.250 nan 0.000 0.444 183 S N 0.625 116.340 115.700 0.026 0.000 2.849 183 S HA 0.100 4.571 4.470 0.002 0.000 0.244 183 S C 0.468 175.093 174.600 0.040 0.000 1.297 183 S CA -0.366 57.853 58.200 0.032 0.000 1.241 183 S CB 0.454 63.667 63.200 0.022 0.000 0.958 183 S HN 0.325 nan 8.310 nan 0.000 0.489 184 Q N -0.182 119.651 119.800 0.055 0.000 1.753 184 Q HA 0.201 4.542 4.340 0.002 0.000 0.170 184 Q C -0.963 175.120 176.000 0.138 0.000 0.799 184 Q CA -0.042 55.812 55.803 0.085 0.000 0.842 184 Q CB 0.425 29.192 28.738 0.048 0.000 1.238 184 Q HN 0.896 nan 8.270 nan 0.000 0.381 185 C N -1.979 117.391 119.300 0.117 0.000 3.283 185 C HA 0.515 4.976 4.460 0.002 0.000 0.359 185 C C -0.484 174.578 174.990 0.120 0.000 1.160 185 C CA -1.300 57.806 59.018 0.148 0.000 1.232 185 C CB 0.358 28.174 27.740 0.127 0.000 1.571 185 C HN 0.294 nan 8.230 nan 0.000 0.522 186 L N 2.234 123.535 121.223 0.130 0.000 2.534 186 L HA 0.173 4.515 4.340 0.002 0.000 0.271 186 L C 0.250 177.199 176.870 0.131 0.000 1.178 186 L CA 0.167 55.092 54.840 0.141 0.000 0.907 186 L CB 0.411 42.583 42.059 0.188 0.000 1.164 186 L HN 0.648 nan 8.230 nan 0.000 0.482 187 L N 6.546 127.840 121.223 0.120 0.000 2.395 187 L HA 0.280 4.621 4.340 0.002 0.000 0.268 187 L C 0.000 176.927 176.870 0.094 0.000 1.223 187 L CA 0.138 55.066 54.840 0.146 0.000 1.093 187 L CB -0.535 41.605 42.059 0.135 0.000 1.349 187 L HN 0.504 nan 8.230 nan 0.000 0.427 188 I N 2.858 123.445 120.570 0.030 0.000 2.336 188 I HA 0.330 4.501 4.170 0.002 0.000 0.292 188 I C 0.570 176.399 176.117 -0.480 0.000 0.991 188 I CA -0.659 60.548 61.300 -0.155 0.000 1.227 188 I CB 1.293 39.251 38.000 -0.070 0.000 1.366 188 I HN 0.577 nan 8.210 nan 0.000 0.466 189 R N 4.681 124.799 120.500 -0.638 0.000 2.553 189 R HA 0.686 5.027 4.340 0.002 0.000 0.263 189 R C -0.961 175.017 176.300 -0.537 0.000 1.066 189 R CA -0.582 54.871 56.100 -1.077 0.000 1.135 189 R CB 0.996 30.923 30.300 -0.622 0.000 1.148 189 R HN 0.569 nan 8.270 nan 0.000 0.558 190 C N 1.286 120.343 119.300 -0.404 0.000 3.471 190 C HA 0.355 4.816 4.460 0.002 0.000 0.191 190 C C -2.571 172.392 174.990 -0.045 0.000 1.480 190 C CA -1.412 57.507 59.018 -0.165 0.000 1.281 190 C CB 0.074 27.752 27.740 -0.102 0.000 1.898 190 C HN 0.707 nan 8.230 nan 0.000 0.533 191 P HA 0.174 nan 4.420 nan 0.000 0.265 191 P C 0.230 177.605 177.300 0.125 0.000 1.193 191 P CA 0.829 63.947 63.100 0.030 0.000 0.765 191 P CB 0.604 32.307 31.700 0.005 0.000 0.823 192 A N 6.076 128.956 122.820 0.101 0.000 2.386 192 A HA 0.400 4.721 4.320 0.002 0.000 0.246 192 A C -1.915 175.741 177.584 0.119 0.000 1.089 192 A CA -1.036 51.052 52.037 0.084 0.000 0.790 192 A CB -1.048 17.959 19.000 0.011 0.000 1.042 192 A HN 0.439 nan 8.150 nan 0.000 0.497 193 P HA 0.140 nan 4.420 nan 0.000 0.272 193 P C -0.291 177.022 177.300 0.022 0.000 1.223 193 P CA -0.093 63.017 63.100 0.016 0.000 0.784 193 P CB 0.638 32.150 31.700 -0.313 0.000 0.923 194 S N 1.017 116.747 115.700 0.050 0.000 2.592 194 S HA 0.037 4.508 4.470 0.002 0.000 0.271 194 S C 1.284 175.886 174.600 0.004 0.000 1.326 194 S CA -0.514 57.701 58.200 0.025 0.000 1.024 194 S CB 0.108 63.326 63.200 0.031 0.000 0.921 194 S HN 0.462 nan 8.310 nan 0.000 0.527 195 D N 2.058 122.457 120.400 -0.002 0.000 2.133 195 D HA -0.156 4.486 4.640 0.002 0.000 0.192 195 D C 2.137 178.432 176.300 -0.009 0.000 1.001 195 D CA 1.973 55.967 54.000 -0.010 0.000 0.844 195 D CB -0.514 40.280 40.800 -0.009 0.000 0.944 195 D HN 0.633 nan 8.370 nan 0.000 0.447 196 S N 0.367 116.067 115.700 -0.000 0.000 2.423 196 S HA -0.120 4.352 4.470 0.002 0.000 0.231 196 S C 1.729 176.333 174.600 0.006 0.000 1.014 196 S CA 0.726 58.927 58.200 0.002 0.000 0.965 196 S CB -0.219 62.984 63.200 0.006 0.000 0.785 196 S HN 0.312 nan 8.310 nan 0.000 0.495 197 E N 0.742 120.950 120.200 0.013 0.000 2.299 197 E HA 0.177 4.528 4.350 0.002 0.000 0.193 197 E C 1.811 178.413 176.600 0.004 0.000 0.998 197 E CA 0.603 57.017 56.400 0.025 0.000 0.851 197 E CB -0.155 29.582 29.700 0.061 0.000 0.795 197 E HN 0.591 nan 8.360 nan 0.000 0.492 198 I N 1.259 121.818 120.570 -0.020 0.000 2.406 198 I HA -0.204 3.967 4.170 0.002 0.000 0.249 198 I C 2.558 178.655 176.117 -0.034 0.000 1.122 198 I CA 0.886 62.160 61.300 -0.044 0.000 1.431 198 I CB -0.285 37.681 38.000 -0.056 0.000 1.087 198 I HN 0.089 nan 8.210 nan 0.000 0.424 199 S N 0.148 115.833 115.700 -0.025 0.000 2.382 199 S HA -0.172 4.300 4.470 0.002 0.000 0.228 199 S C 1.993 176.581 174.600 -0.019 0.000 1.027 199 S CA 1.709 59.894 58.200 -0.025 0.000 0.991 199 S CB -1.034 62.154 63.200 -0.020 0.000 0.823 199 S HN 0.347 nan 8.310 nan 0.000 0.469 200 T N 3.094 117.643 114.554 -0.008 0.000 2.665 200 T HA 0.026 4.378 4.350 0.002 0.000 0.268 200 T C 1.636 176.335 174.700 -0.002 0.000 1.035 200 T CA 1.697 63.797 62.100 0.000 0.000 1.151 200 T CB -0.569 68.307 68.868 0.013 0.000 0.862 200 T HN 0.457 nan 8.240 nan 0.000 0.438 201 I N 0.498 121.065 120.570 -0.005 0.000 3.176 201 I HA -0.017 4.154 4.170 0.002 0.000 0.275 201 I C 1.844 177.942 176.117 -0.032 0.000 1.298 201 I CA 0.545 61.842 61.300 -0.005 0.000 1.445 201 I CB -0.363 37.636 38.000 -0.002 0.000 1.075 201 I HN 0.227 nan 8.210 nan 0.000 0.482 202 L N 0.234 121.432 121.223 -0.041 0.000 2.062 202 L HA -0.096 4.245 4.340 0.002 0.000 0.202 202 L C 2.753 179.585 176.870 -0.062 0.000 1.079 202 L CA 1.295 56.097 54.840 -0.062 0.000 0.755 202 L CB -0.831 41.193 42.059 -0.058 0.000 0.913 202 L HN 0.258 nan 8.230 nan 0.000 0.445 203 S N -0.963 114.713 115.700 -0.040 0.000 2.488 203 S HA -0.259 4.212 4.470 0.002 0.000 0.246 203 S C 1.591 176.176 174.600 -0.025 0.000 0.992 203 S CA 1.556 59.738 58.200 -0.029 0.000 0.963 203 S CB -0.549 62.642 63.200 -0.016 0.000 0.754 203 S HN 0.444 nan 8.310 nan 0.000 0.519 204 D N 1.497 121.878 120.400 -0.031 0.000 2.120 204 D HA -0.051 4.591 4.640 0.002 0.000 0.202 204 D C 1.977 178.242 176.300 -0.059 0.000 0.972 204 D CA 1.198 55.188 54.000 -0.017 0.000 0.837 204 D CB -0.176 40.626 40.800 0.004 0.000 0.989 204 D HN 0.342 nan 8.370 nan 0.000 0.469 205 V N 1.632 121.442 119.914 -0.173 0.000 2.324 205 V HA -0.262 3.859 4.120 0.002 0.000 0.250 205 V C 2.870 178.870 176.094 -0.155 0.000 1.060 205 V CA 1.915 63.973 62.300 -0.404 0.000 1.042 205 V CB -0.922 30.639 31.823 -0.438 0.000 0.650 205 V HN 0.264 nan 8.190 nan 0.000 0.450 206 V N -1.970 117.911 119.914 -0.055 0.000 2.427 206 V HA -0.226 3.895 4.120 0.002 0.000 0.248 206 V C 2.222 178.339 176.094 0.038 0.000 1.051 206 V CA 2.476 64.786 62.300 0.017 0.000 1.048 206 V CB -1.723 30.102 31.823 0.002 0.000 0.666 206 V HN 0.523 nan 8.190 nan 0.000 0.456 207 T N 1.134 115.703 114.554 0.025 0.000 2.897 207 T HA -0.136 4.215 4.350 0.002 0.000 0.271 207 T C 1.732 176.474 174.700 0.070 0.000 1.084 207 T CA 2.005 64.130 62.100 0.041 0.000 1.123 207 T CB -0.467 68.423 68.868 0.036 0.000 0.865 207 T HN 0.659 nan 8.240 nan 0.000 0.496 208 N N 0.386 119.150 118.700 0.107 0.000 2.482 208 N HA 0.018 4.759 4.740 0.002 0.000 0.179 208 N C 1.640 177.241 175.510 0.150 0.000 1.039 208 N CA 0.457 53.606 53.050 0.165 0.000 0.884 208 N CB 0.035 38.737 38.487 0.360 0.000 1.113 208 N HN 0.279 nan 8.380 nan 0.000 0.440 209 E N 1.554 121.850 120.200 0.160 0.000 2.489 209 E HA 0.088 4.439 4.350 0.002 0.000 0.193 209 E C -0.558 176.112 176.600 0.116 0.000 1.057 209 E CA -0.053 56.438 56.400 0.153 0.000 0.866 209 E CB -0.209 29.664 29.700 0.287 0.000 0.916 209 E HN 0.081 nan 8.360 nan 0.000 0.500 210 R N 0.184 120.735 120.500 0.087 0.000 3.209 210 R HA -0.150 4.191 4.340 0.002 0.000 0.252 210 R C -0.646 175.692 176.300 0.065 0.000 0.958 210 R CA 0.435 56.572 56.100 0.063 0.000 0.651 210 R CB -1.874 28.456 30.300 0.051 0.000 1.142 210 R HN 0.152 nan 8.270 nan 0.000 0.441 211 I N 0.962 121.569 120.570 0.062 0.000 2.577 211 I HA 0.170 4.341 4.170 0.002 0.000 0.305 211 I C 0.892 177.025 176.117 0.028 0.000 0.986 211 I CA -0.509 60.821 61.300 0.050 0.000 1.189 211 I CB 1.626 39.656 38.000 0.049 0.000 1.355 211 I HN 0.211 nan 8.210 nan 0.000 0.476 212 Q N 4.907 124.719 119.800 0.019 0.000 2.466 212 Q HA 0.449 4.790 4.340 0.002 0.000 0.242 212 Q C -0.996 175.005 176.000 0.002 0.000 1.046 212 Q CA -0.386 55.424 55.803 0.011 0.000 0.841 212 Q CB 1.314 30.058 28.738 0.011 0.000 1.193 212 Q HN 0.416 nan 8.270 nan 0.000 0.508 213 L N 2.609 123.831 121.223 -0.001 0.000 2.342 213 L HA 0.095 4.436 4.340 0.002 0.000 0.285 213 L C 1.550 178.416 176.870 -0.007 0.000 1.095 213 L CA -0.030 54.805 54.840 -0.008 0.000 0.843 213 L CB 0.458 42.511 42.059 -0.010 0.000 1.201 213 L HN 0.712 nan 8.230 nan 0.000 0.445 214 E N 2.080 122.275 120.200 -0.009 0.000 2.110 214 E HA -0.104 4.247 4.350 0.002 0.000 0.193 214 E C -0.098 176.497 176.600 -0.008 0.000 0.988 214 E CA 1.127 57.523 56.400 -0.007 0.000 0.804 214 E CB 0.411 30.105 29.700 -0.009 0.000 0.745 214 E HN 0.770 nan 8.360 nan 0.000 0.458 215 T N -2.024 112.523 114.554 -0.010 0.000 2.693 215 T HA 0.171 4.522 4.350 0.002 0.000 0.304 215 T C -0.106 174.586 174.700 -0.013 0.000 1.471 215 T CA -0.729 61.365 62.100 -0.010 0.000 0.993 215 T CB 1.094 69.956 68.868 -0.010 0.000 1.554 215 T HN -0.147 nan 8.240 nan 0.000 0.496 216 K N 0.455 120.848 120.400 -0.012 0.000 2.155 216 K HA -0.055 4.266 4.320 0.002 0.000 0.203 216 K C 1.316 177.906 176.600 -0.017 0.000 1.052 216 K CA 1.092 57.371 56.287 -0.013 0.000 0.948 216 K CB -0.068 32.426 32.500 -0.010 0.000 0.728 216 K HN 0.467 nan 8.250 nan 0.000 0.448 217 D N 1.693 122.083 120.400 -0.016 0.000 2.177 217 D HA -0.235 4.406 4.640 0.002 0.000 0.189 217 D C 1.853 178.139 176.300 -0.024 0.000 1.002 217 D CA 1.326 55.315 54.000 -0.018 0.000 0.845 217 D CB -0.248 40.542 40.800 -0.016 0.000 0.960 217 D HN 0.068 nan 8.370 nan 0.000 0.447 218 I N 0.931 121.486 120.570 -0.026 0.000 2.290 218 I HA -0.263 3.908 4.170 0.002 0.000 0.253 218 I C 2.542 178.636 176.117 -0.038 0.000 1.112 218 I CA 1.015 62.296 61.300 -0.033 0.000 1.377 218 I CB -1.094 36.886 38.000 -0.033 0.000 1.060 218 I HN 0.106 nan 8.210 nan 0.000 0.428 219 L N 0.116 121.318 121.223 -0.035 0.000 2.062 219 L HA -0.113 4.229 4.340 0.002 0.000 0.202 219 L C 2.463 179.312 176.870 -0.035 0.000 1.079 219 L CA 0.925 55.742 54.840 -0.038 0.000 0.755 219 L CB -0.656 41.382 42.059 -0.034 0.000 0.913 219 L HN 0.068 nan 8.230 nan 0.000 0.445 220 K N 0.247 120.631 120.400 -0.027 0.000 2.228 220 K HA -0.210 4.111 4.320 0.002 0.000 0.205 220 K C 2.155 178.740 176.600 -0.026 0.000 1.045 220 K CA 1.355 57.627 56.287 -0.024 0.000 0.931 220 K CB -0.196 32.294 32.500 -0.018 0.000 0.727 220 K HN 0.288 nan 8.250 nan 0.000 0.458 221 R N 0.288 120.771 120.500 -0.030 0.000 2.073 221 R HA -0.038 4.303 4.340 0.002 0.000 0.229 221 R C 2.192 178.469 176.300 -0.038 0.000 1.120 221 R CA 0.915 56.996 56.100 -0.032 0.000 0.967 221 R CB -0.238 30.042 30.300 -0.034 0.000 0.862 221 R HN 0.097 nan 8.270 nan 0.000 0.436 222 I N 1.179 121.722 120.570 -0.044 0.000 2.179 222 I HA -0.209 3.962 4.170 0.002 0.000 0.242 222 I C 2.561 178.650 176.117 -0.047 0.000 1.088 222 I CA 1.376 62.645 61.300 -0.052 0.000 1.357 222 I CB -1.623 36.340 38.000 -0.061 0.000 1.051 222 I HN 0.121 nan 8.210 nan 0.000 0.409 223 A N 0.494 123.289 122.820 -0.042 0.000 1.917 223 A HA -0.253 4.068 4.320 0.002 0.000 0.219 223 A C 2.224 179.788 177.584 -0.034 0.000 1.182 223 A CA 1.766 53.780 52.037 -0.039 0.000 0.633 223 A CB -0.791 18.189 19.000 -0.033 0.000 0.819 223 A HN 0.593 nan 8.150 nan 0.000 0.448 224 Q N -0.929 118.854 119.800 -0.029 0.000 2.378 224 Q HA 0.130 4.471 4.340 0.002 0.000 0.205 224 Q C 2.208 178.191 176.000 -0.029 0.000 0.954 224 Q CA 0.724 56.512 55.803 -0.025 0.000 0.901 224 Q CB -0.240 28.486 28.738 -0.020 0.000 0.981 224 Q HN 0.702 nan 8.270 nan 0.000 0.483 225 A N 1.149 123.948 122.820 -0.036 0.000 1.874 225 A HA -0.118 4.204 4.320 0.002 0.000 0.214 225 A C 2.201 179.759 177.584 -0.042 0.000 1.189 225 A CA 1.464 53.475 52.037 -0.042 0.000 0.615 225 A CB -0.300 18.669 19.000 -0.052 0.000 0.830 225 A HN 0.378 nan 8.150 nan 0.000 0.443 226 S N -1.171 114.504 115.700 -0.042 0.000 2.558 226 S HA 0.023 4.494 4.470 0.002 0.000 0.217 226 S C 0.842 175.421 174.600 -0.034 0.000 0.975 226 S CA 0.777 58.955 58.200 -0.037 0.000 0.912 226 S CB -0.366 62.812 63.200 -0.037 0.000 0.776 226 S HN 0.671 nan 8.310 nan 0.000 0.526 227 N N 0.794 119.474 118.700 -0.034 0.000 2.713 227 N HA -0.189 4.552 4.740 0.002 0.000 0.251 227 N C 0.769 176.260 175.510 -0.030 0.000 1.117 227 N CA 1.548 54.580 53.050 -0.031 0.000 0.770 227 N CB -1.458 37.007 38.487 -0.037 0.000 1.137 227 N HN 1.070 nan 8.380 nan 0.000 0.566 228 G N -1.462 107.316 108.800 -0.036 0.000 2.260 228 G HA2 -0.241 3.721 3.960 0.002 0.000 0.179 228 G HA3 -0.241 3.721 3.960 0.002 0.000 0.179 228 G C -0.116 174.753 174.900 -0.051 0.000 1.002 228 G CA 0.004 45.078 45.100 -0.044 0.000 0.677 228 G HN 0.622 nan 8.290 nan 0.000 0.486 229 N N 1.483 120.161 118.700 -0.036 0.000 2.466 229 N HA 0.452 5.193 4.740 0.002 0.000 0.263 229 N C 1.865 177.354 175.510 -0.035 0.000 1.178 229 N CA -0.221 52.814 53.050 -0.026 0.000 0.983 229 N CB 0.049 38.533 38.487 -0.005 0.000 1.331 229 N HN 0.272 nan 8.380 nan 0.000 0.500 230 L N 1.886 123.077 121.223 -0.053 0.000 2.127 230 L HA -0.188 4.153 4.340 0.002 0.000 0.211 230 L C 2.455 179.313 176.870 -0.019 0.000 1.089 230 L CA 1.002 55.810 54.840 -0.053 0.000 0.757 230 L CB -0.267 41.746 42.059 -0.076 0.000 0.899 230 L HN 0.621 nan 8.230 nan 0.000 0.434 231 R N -0.297 120.202 120.500 -0.002 0.000 2.152 231 R HA -0.117 4.224 4.340 0.002 0.000 0.232 231 R C 1.887 178.195 176.300 0.014 0.000 1.117 231 R CA 1.053 57.165 56.100 0.020 0.000 0.981 231 R CB 0.123 30.442 30.300 0.033 0.000 0.870 231 R HN 0.195 nan 8.270 nan 0.000 0.451 232 V N -0.099 119.815 119.914 0.001 0.000 2.391 232 V HA -0.152 3.969 4.120 0.002 0.000 0.237 232 V C 2.238 178.310 176.094 -0.037 0.000 1.046 232 V CA 1.488 63.784 62.300 -0.008 0.000 1.053 232 V CB -0.092 31.730 31.823 -0.003 0.000 0.704 232 V HN 0.533 nan 8.190 nan 0.000 0.475 233 S N 0.726 116.400 115.700 -0.044 0.000 2.400 233 S HA -0.270 4.201 4.470 0.002 0.000 0.234 233 S C 1.893 176.447 174.600 -0.076 0.000 1.049 233 S CA 2.182 60.346 58.200 -0.060 0.000 1.039 233 S CB -0.772 62.393 63.200 -0.058 0.000 0.856 233 S HN 0.481 nan 8.310 nan 0.000 0.465 234 L N 0.229 121.413 121.223 -0.064 0.000 2.071 234 L HA 0.252 4.593 4.340 0.002 0.000 0.201 234 L C 2.626 179.425 176.870 -0.118 0.000 1.076 234 L CA 0.913 55.706 54.840 -0.078 0.000 0.755 234 L CB -0.517 41.529 42.059 -0.022 0.000 0.915 234 L HN 0.269 nan 8.230 nan 0.000 0.445 235 L N -0.282 120.898 121.223 -0.073 0.000 2.450 235 L HA -0.211 4.130 4.340 0.002 0.000 0.224 235 L C 2.292 179.080 176.870 -0.137 0.000 1.149 235 L CA 0.851 55.638 54.840 -0.089 0.000 0.816 235 L CB 0.074 42.124 42.059 -0.015 0.000 0.932 235 L HN 0.367 nan 8.230 nan 0.000 0.449 236 M N -1.494 118.029 119.600 -0.129 0.000 2.398 236 M HA -0.092 4.389 4.480 0.002 0.000 0.261 236 M C 1.814 178.007 176.300 -0.178 0.000 1.125 236 M CA 1.046 56.268 55.300 -0.130 0.000 1.183 236 M CB 0.043 32.586 32.600 -0.095 0.000 1.322 236 M HN 0.238 nan 8.290 nan 0.000 0.467 237 L N 1.281 122.391 121.223 -0.189 0.000 2.551 237 L HA -0.131 4.211 4.340 0.002 0.000 0.230 237 L C 1.388 178.053 176.870 -0.342 0.000 1.163 237 L CA 1.813 56.525 54.840 -0.213 0.000 0.826 237 L CB -0.504 41.446 42.059 -0.181 0.000 0.943 237 L HN 0.417 nan 8.230 nan 0.000 0.452 238 E N -2.246 117.666 120.200 -0.479 0.000 2.307 238 E HA 0.010 4.361 4.350 0.002 0.000 0.195 238 E C 1.992 178.296 176.600 -0.494 0.000 0.975 238 E CA 0.675 56.581 56.400 -0.822 0.000 0.878 238 E CB 0.093 29.017 29.700 -1.295 0.000 0.845 238 E HN 0.397 nan 8.360 nan 0.000 0.488 239 S N 2.136 117.648 115.700 -0.313 0.000 2.329 239 S HA -0.125 4.346 4.470 0.002 0.000 0.215 239 S C 2.018 176.533 174.600 -0.143 0.000 1.031 239 S CA 1.409 59.497 58.200 -0.187 0.000 0.985 239 S CB -0.217 62.902 63.200 -0.134 0.000 0.917 239 S HN 0.350 nan 8.310 nan 0.000 0.441 240 M N 0.597 120.118 119.600 -0.133 0.000 2.747 240 M HA 0.384 4.865 4.480 0.002 0.000 0.221 240 M C 1.160 177.402 176.300 -0.096 0.000 1.107 240 M CA 0.508 55.748 55.300 -0.099 0.000 1.031 240 M CB -0.265 32.282 32.600 -0.090 0.000 1.727 240 M HN 0.226 nan 8.290 nan 0.000 0.517 241 A N 0.714 123.459 122.820 -0.125 0.000 2.070 241 A HA 0.360 4.682 4.320 0.002 0.000 0.202 241 A C 1.817 179.372 177.584 -0.050 0.000 1.277 241 A CA -0.047 51.931 52.037 -0.098 0.000 0.872 241 A CB -0.006 18.900 19.000 -0.158 0.000 0.933 241 A HN 0.552 nan 8.150 nan 0.000 0.475 242 L N 0.174 121.360 121.223 -0.061 0.000 2.558 242 L HA 0.088 4.429 4.340 0.002 0.000 0.225 242 L C 1.260 178.128 176.870 -0.003 0.000 1.128 242 L CA 0.282 55.121 54.840 -0.002 0.000 0.868 242 L CB -0.145 41.919 42.059 0.008 0.000 1.006 242 L HN 0.339 nan 8.230 nan 0.000 0.454 243 N N -0.552 118.133 118.700 -0.025 0.000 2.282 243 N HA 0.026 4.767 4.740 0.002 0.000 0.185 243 N C 0.765 176.265 175.510 -0.017 0.000 1.099 243 N CA 0.320 53.358 53.050 -0.020 0.000 0.878 243 N CB 0.339 38.807 38.487 -0.032 0.000 0.993 243 N HN 0.255 nan 8.380 nan 0.000 0.481 244 N N 1.537 120.225 118.700 -0.019 0.000 2.238 244 N HA 0.015 4.756 4.740 0.002 0.000 0.222 244 N C -0.480 175.028 175.510 -0.003 0.000 1.133 244 N CA 0.163 53.204 53.050 -0.015 0.000 0.854 244 N CB 0.568 39.041 38.487 -0.023 0.000 1.041 244 N HN -0.021 nan 8.380 nan 0.000 0.510 245 E N 0.534 120.737 120.200 0.006 0.000 2.586 245 E HA -0.217 4.134 4.350 0.002 0.000 0.259 245 E C 0.375 176.990 176.600 0.024 0.000 1.107 245 E CA 0.281 56.691 56.400 0.018 0.000 0.754 245 E CB -1.979 27.730 29.700 0.014 0.000 1.335 245 E HN 0.494 nan 8.360 nan 0.000 0.411 246 L N -4.245 116.993 121.223 0.025 0.000 4.496 246 L HA -0.284 4.057 4.340 0.002 0.000 0.419 246 L C 0.423 177.305 176.870 0.021 0.000 1.139 246 L CA 1.053 55.913 54.840 0.035 0.000 0.975 246 L CB -1.852 40.243 42.059 0.061 0.000 2.099 246 L HN 0.401 nan 8.230 nan 0.000 0.818 247 A N 0.962 123.787 122.820 0.008 0.000 2.709 247 A HA 0.657 4.978 4.320 0.002 0.000 0.332 247 A C 0.117 177.697 177.584 -0.006 0.000 1.241 247 A CA -0.407 51.632 52.037 0.003 0.000 0.782 247 A CB 0.425 19.428 19.000 0.005 0.000 1.109 247 A HN 0.227 nan 8.150 nan 0.000 0.472 248 L N 3.414 124.630 121.223 -0.011 0.000 2.500 248 L HA 0.179 4.520 4.340 0.002 0.000 0.272 248 L C 0.591 177.451 176.870 -0.017 0.000 1.149 248 L CA 0.299 55.127 54.840 -0.020 0.000 0.897 248 L CB 0.211 42.255 42.059 -0.026 0.000 1.178 248 L HN 0.699 nan 8.230 nan 0.000 0.473 249 K N 0.672 121.061 120.400 -0.018 0.000 2.238 249 K HA 0.378 4.700 4.320 0.002 0.000 0.239 249 K C 0.952 177.541 176.600 -0.019 0.000 0.987 249 K CA -0.542 55.735 56.287 -0.016 0.000 0.857 249 K CB 1.583 34.075 32.500 -0.013 0.000 1.154 249 K HN 0.438 nan 8.250 nan 0.000 0.439 250 S N 0.087 115.777 115.700 -0.016 0.000 2.441 250 S HA -0.183 4.288 4.470 0.002 0.000 0.242 250 S C 0.957 175.545 174.600 -0.020 0.000 1.018 250 S CA 1.123 59.313 58.200 -0.017 0.000 0.988 250 S CB -0.752 62.440 63.200 -0.014 0.000 0.778 250 S HN 0.669 nan 8.310 nan 0.000 0.498 251 S N 2.374 118.062 115.700 -0.020 0.000 2.681 251 S HA 0.460 4.931 4.470 0.002 0.000 0.313 251 S C 0.036 174.619 174.600 -0.028 0.000 1.137 251 S CA -0.396 57.791 58.200 -0.023 0.000 1.045 251 S CB 0.147 63.335 63.200 -0.020 0.000 1.208 251 S HN 0.477 nan 8.310 nan 0.000 0.523 252 S N 2.339 118.020 115.700 -0.033 0.000 2.695 252 S HA 0.401 4.872 4.470 0.002 0.000 0.275 252 S C -2.858 171.714 174.600 -0.047 0.000 1.203 252 S CA -1.429 56.748 58.200 -0.040 0.000 1.061 252 S CB 0.150 63.326 63.200 -0.041 0.000 1.152 252 S HN 0.449 nan 8.310 nan 0.000 0.495 253 P HA 0.243 nan 4.420 nan 0.000 0.266 253 P C -0.258 177.002 177.300 -0.067 0.000 1.419 253 P CA -0.351 62.716 63.100 -0.055 0.000 1.112 253 P CB -0.265 31.406 31.700 -0.049 0.000 1.438 254 I N 3.150 123.676 120.570 -0.074 0.000 3.141 254 I HA -0.161 4.010 4.170 0.002 0.000 0.295 254 I C 1.224 177.284 176.117 -0.095 0.000 1.252 254 I CA 0.079 61.328 61.300 -0.084 0.000 1.406 254 I CB -0.053 37.895 38.000 -0.087 0.000 1.333 254 I HN 0.270 nan 8.210 nan 0.000 0.594 255 I N 5.028 125.539 120.570 -0.097 0.000 2.775 255 I HA -0.004 4.168 4.170 0.002 0.000 0.290 255 I C -0.051 175.992 176.117 -0.123 0.000 1.203 255 I CA 0.417 61.657 61.300 -0.099 0.000 1.433 255 I CB -0.393 37.552 38.000 -0.092 0.000 1.354 255 I HN 0.451 nan 8.210 nan 0.000 0.579 256 K N 7.458 127.786 120.400 -0.120 0.000 2.814 256 K HA 0.387 4.708 4.320 0.002 0.000 0.205 256 K C -2.421 174.098 176.600 -0.135 0.000 1.093 256 K CA -1.326 54.866 56.287 -0.158 0.000 1.035 256 K CB 0.795 33.203 32.500 -0.154 0.000 1.220 256 K HN 0.395 nan 8.250 nan 0.000 0.576 257 P HA -0.105 nan 4.420 nan 0.000 0.270 257 P C 0.552 177.818 177.300 -0.056 0.000 1.221 257 P CA 0.066 63.123 63.100 -0.071 0.000 0.788 257 P CB 0.676 32.334 31.700 -0.070 0.000 0.904 258 D N 0.669 121.121 120.400 0.085 0.000 2.133 258 D HA -0.198 4.443 4.640 0.002 0.000 0.192 258 D C 1.393 177.756 176.300 0.105 0.000 1.001 258 D CA 1.704 55.748 54.000 0.073 0.000 0.844 258 D CB -0.296 40.538 40.800 0.056 0.000 0.944 258 D HN 0.512 nan 8.370 nan 0.000 0.447 259 W N 0.865 122.145 121.300 -0.034 0.000 2.539 259 W HA 0.074 4.735 4.660 0.002 0.000 0.315 259 W C 2.203 178.748 176.519 0.045 0.000 1.148 259 W CA 0.053 57.396 57.345 -0.004 0.000 1.403 259 W CB -1.577 27.891 29.460 0.014 0.000 1.168 259 W HN -0.039 nan 8.180 nan 0.000 0.489 260 I N 1.548 121.576 120.570 -0.903 0.000 2.191 260 I HA -0.423 3.748 4.170 0.002 0.000 0.248 260 I C 2.609 178.657 176.117 -0.114 0.000 1.061 260 I CA 2.360 63.240 61.300 -0.700 0.000 1.329 260 I CB -0.594 36.881 38.000 -0.876 0.000 1.024 260 I HN -0.055 nan 8.210 nan 0.000 0.423 261 I N -0.211 120.275 120.570 -0.140 0.000 2.090 261 I HA -0.261 3.910 4.170 0.002 0.000 0.236 261 I C 2.543 178.698 176.117 0.063 0.000 1.064 261 I CA 1.340 62.609 61.300 -0.052 0.000 1.324 261 I CB -0.541 37.412 38.000 -0.078 0.000 1.044 261 I HN -0.001 nan 8.210 nan 0.000 0.399 262 V N 1.578 121.522 119.914 0.050 0.000 2.363 262 V HA -0.333 3.788 4.120 0.002 0.000 0.254 262 V C 2.339 178.487 176.094 0.091 0.000 1.074 262 V CA 2.067 64.411 62.300 0.073 0.000 1.069 262 V CB -0.655 31.219 31.823 0.085 0.000 0.659 262 V HN 0.358 nan 8.190 nan 0.000 0.455 263 I N -0.695 119.938 120.570 0.105 0.000 2.179 263 I HA -0.277 3.894 4.170 0.002 0.000 0.242 263 I C 2.485 178.604 176.117 0.002 0.000 1.088 263 I CA 1.967 63.302 61.300 0.059 0.000 1.357 263 I CB -0.616 37.399 38.000 0.025 0.000 1.051 263 I HN 0.371 nan 8.210 nan 0.000 0.409 264 H N 0.866 119.929 119.070 -0.012 0.000 2.387 264 H HA -0.119 4.438 4.556 0.002 0.000 0.299 264 H C 2.154 177.480 175.328 -0.002 0.000 1.090 264 H CA 1.281 57.323 56.048 -0.011 0.000 1.332 264 H CB -0.131 29.609 29.762 -0.036 0.000 1.386 264 H HN 0.198 nan 8.280 nan 0.000 0.516 265 K N -0.211 120.258 120.400 0.116 0.000 2.209 265 K HA -0.099 4.222 4.320 0.002 0.000 0.204 265 K C 1.750 178.376 176.600 0.043 0.000 1.048 265 K CA 0.776 57.101 56.287 0.064 0.000 0.940 265 K CB -0.039 32.489 32.500 0.047 0.000 0.729 265 K HN 0.121 nan 8.250 nan 0.000 0.451 266 L N 0.717 121.966 121.223 0.042 0.000 2.162 266 L HA -0.057 4.284 4.340 0.002 0.000 0.205 266 L C 1.856 178.735 176.870 0.015 0.000 1.086 266 L CA 1.727 56.585 54.840 0.029 0.000 0.778 266 L CB -0.415 41.668 42.059 0.040 0.000 0.928 266 L HN 0.022 nan 8.230 nan 0.000 0.446 267 T N -0.366 114.191 114.554 0.005 0.000 2.833 267 T HA -0.165 4.186 4.350 0.002 0.000 0.269 267 T C 1.948 176.648 174.700 0.001 0.000 1.054 267 T CA 1.532 63.626 62.100 -0.010 0.000 1.135 267 T CB -0.157 68.679 68.868 -0.054 0.000 0.869 267 T HN 0.354 nan 8.240 nan 0.000 0.466 268 R N 1.036 121.545 120.500 0.016 0.000 2.060 268 R HA 0.056 4.397 4.340 0.002 0.000 0.225 268 R C 2.577 178.878 176.300 0.002 0.000 1.155 268 R CA 1.187 57.296 56.100 0.014 0.000 0.930 268 R CB -0.311 30.003 30.300 0.023 0.000 0.829 268 R HN 0.236 nan 8.270 nan 0.000 0.433 269 K N 0.795 121.197 120.400 0.004 0.000 2.189 269 K HA -0.196 4.125 4.320 0.002 0.000 0.207 269 K C 1.851 178.442 176.600 -0.016 0.000 1.046 269 K CA 1.394 57.679 56.287 -0.004 0.000 0.928 269 K CB -0.021 32.479 32.500 -0.001 0.000 0.720 269 K HN 0.100 nan 8.250 nan 0.000 0.458 270 I N 0.648 121.205 120.570 -0.020 0.000 2.394 270 I HA -0.175 3.996 4.170 0.002 0.000 0.251 270 I C 2.094 178.187 176.117 -0.041 0.000 1.136 270 I CA 0.959 62.235 61.300 -0.039 0.000 1.425 270 I CB -0.634 37.339 38.000 -0.046 0.000 1.079 270 I HN 0.028 nan 8.210 nan 0.000 0.425 271 V N 0.256 120.154 119.914 -0.027 0.000 2.825 271 V HA -0.059 4.062 4.120 0.002 0.000 0.246 271 V C 2.254 178.336 176.094 -0.020 0.000 1.068 271 V CA 0.848 63.133 62.300 -0.025 0.000 1.088 271 V CB -0.383 31.430 31.823 -0.016 0.000 0.733 271 V HN 0.307 nan 8.190 nan 0.000 0.468 272 K N 0.771 121.162 120.400 -0.016 0.000 1.997 272 K HA -0.040 4.281 4.320 0.002 0.000 0.212 272 K C 0.991 177.581 176.600 -0.018 0.000 1.033 272 K CA 0.887 57.166 56.287 -0.013 0.000 0.950 272 K CB -0.065 32.430 32.500 -0.009 0.000 0.751 272 K HN 0.206 nan 8.250 nan 0.000 0.444 273 E N 1.785 121.974 120.200 -0.018 0.000 1.963 273 E HA 0.044 4.395 4.350 0.002 0.000 0.274 273 E C -1.161 175.421 176.600 -0.030 0.000 1.061 273 E CA -0.049 56.339 56.400 -0.022 0.000 0.847 273 E CB 0.437 30.126 29.700 -0.018 0.000 1.083 273 E HN 0.008 nan 8.360 nan 0.000 0.402 274 R N 2.643 123.123 120.500 -0.034 0.000 3.785 274 R HA 0.307 4.648 4.340 0.002 0.000 0.255 274 R C -0.586 175.688 176.300 -0.044 0.000 1.485 274 R CA -0.300 55.773 56.100 -0.045 0.000 1.555 274 R CB 0.329 30.601 30.300 -0.046 0.000 1.362 274 R HN 0.446 nan 8.270 nan 0.000 0.702 275 S N -2.074 113.601 115.700 -0.042 0.000 2.632 275 S HA 0.299 4.771 4.470 0.002 0.000 0.289 275 S C 0.963 175.536 174.600 -0.045 0.000 1.115 275 S CA -0.953 57.223 58.200 -0.040 0.000 0.889 275 S CB 1.622 64.803 63.200 -0.030 0.000 1.116 275 S HN -0.025 nan 8.310 nan 0.000 0.486 276 V N 2.014 121.901 119.914 -0.044 0.000 2.324 276 V HA -0.193 3.929 4.120 0.002 0.000 0.250 276 V C 2.776 178.845 176.094 -0.041 0.000 1.060 276 V CA 2.364 64.635 62.300 -0.047 0.000 1.042 276 V CB -1.070 30.727 31.823 -0.043 0.000 0.650 276 V HN 0.977 nan 8.190 nan 0.000 0.450 277 N N -0.429 118.252 118.700 -0.032 0.000 2.223 277 N HA -0.164 4.578 4.740 0.002 0.000 0.185 277 N C 2.164 177.659 175.510 -0.025 0.000 1.016 277 N CA 1.739 54.774 53.050 -0.025 0.000 0.863 277 N CB -0.008 38.467 38.487 -0.019 0.000 0.983 277 N HN 0.487 nan 8.380 nan 0.000 0.429 278 S N 0.461 116.144 115.700 -0.029 0.000 2.345 278 S HA -0.081 4.390 4.470 0.002 0.000 0.220 278 S C 2.043 176.623 174.600 -0.034 0.000 1.031 278 S CA 0.659 58.842 58.200 -0.028 0.000 0.996 278 S CB -0.454 62.728 63.200 -0.031 0.000 0.882 278 S HN 0.291 nan 8.310 nan 0.000 0.445 279 L N 2.121 123.315 121.223 -0.048 0.000 2.021 279 L HA -0.114 4.227 4.340 0.002 0.000 0.215 279 L C 2.150 178.989 176.870 -0.053 0.000 1.074 279 L CA 1.917 56.721 54.840 -0.060 0.000 0.760 279 L CB -0.746 41.267 42.059 -0.076 0.000 0.889 279 L HN 0.460 nan 8.230 nan 0.000 0.433 280 I N -0.625 119.918 120.570 -0.045 0.000 2.236 280 I HA -0.373 3.798 4.170 0.002 0.000 0.249 280 I C 2.390 178.493 176.117 -0.023 0.000 1.102 280 I CA 1.806 63.083 61.300 -0.037 0.000 1.365 280 I CB -0.434 37.551 38.000 -0.024 0.000 1.051 280 I HN 0.467 nan 8.210 nan 0.000 0.420 281 E N 0.161 120.352 120.200 -0.015 0.000 2.028 281 E HA -0.213 4.138 4.350 0.002 0.000 0.191 281 E C 2.317 178.918 176.600 0.001 0.000 0.988 281 E CA 1.717 58.117 56.400 -0.000 0.000 0.799 281 E CB -0.293 29.408 29.700 0.000 0.000 0.755 281 E HN 0.544 nan 8.360 nan 0.000 0.447 282 C N 1.050 120.343 119.300 -0.011 0.000 2.398 282 C HA -0.163 4.298 4.460 0.002 0.000 0.279 282 C C 2.616 177.598 174.990 -0.013 0.000 1.250 282 C CA 0.793 59.807 59.018 -0.007 0.000 1.786 282 C CB -1.104 26.623 27.740 -0.022 0.000 2.018 282 C HN 0.376 nan 8.230 nan 0.000 0.494 283 R N 1.624 122.098 120.500 -0.044 0.000 2.113 283 R HA -0.158 4.184 4.340 0.002 0.000 0.231 283 R C 2.365 178.645 176.300 -0.035 0.000 1.129 283 R CA 2.178 58.216 56.100 -0.103 0.000 0.915 283 R CB -0.748 29.473 30.300 -0.131 0.000 0.837 283 R HN 0.403 nan 8.270 nan 0.000 0.430 284 A N -0.071 122.778 122.820 0.049 0.000 1.958 284 A HA -0.199 4.122 4.320 0.002 0.000 0.221 284 A C 2.343 180.011 177.584 0.140 0.000 1.178 284 A CA 2.104 54.228 52.037 0.145 0.000 0.642 284 A CB -0.845 18.220 19.000 0.107 0.000 0.816 284 A HN 0.283 nan 8.150 nan 0.000 0.453 285 V N -0.108 119.859 119.914 0.088 0.000 2.261 285 V HA -0.264 3.857 4.120 0.002 0.000 0.246 285 V C 2.569 178.731 176.094 0.113 0.000 1.047 285 V CA 1.992 64.345 62.300 0.089 0.000 1.015 285 V CB -0.793 31.068 31.823 0.064 0.000 0.642 285 V HN 0.592 nan 8.190 nan 0.000 0.446 286 L N -1.405 119.874 121.223 0.093 0.000 1.989 286 L HA -0.244 4.098 4.340 0.002 0.000 0.211 286 L C 2.491 179.477 176.870 0.193 0.000 1.071 286 L CA 2.120 57.024 54.840 0.106 0.000 0.749 286 L CB -0.767 41.316 42.059 0.040 0.000 0.890 286 L HN 0.314 nan 8.230 nan 0.000 0.431 287 Y N 0.113 120.454 120.300 0.068 0.000 2.298 287 Y HA -0.332 4.219 4.550 0.002 0.000 0.287 287 Y C 2.329 178.267 175.900 0.064 0.000 1.164 287 Y CA 0.718 58.856 58.100 0.064 0.000 1.229 287 Y CB 0.081 38.576 38.460 0.059 0.000 0.977 287 Y HN 0.352 nan 8.280 nan 0.000 0.538 288 D N -0.479 120.058 120.400 0.228 0.000 2.327 288 D HA -0.027 4.614 4.640 0.002 0.000 0.205 288 D C 2.039 178.430 176.300 0.151 0.000 0.989 288 D CA 0.359 54.452 54.000 0.154 0.000 0.873 288 D CB 0.227 41.100 40.800 0.122 0.000 0.955 288 D HN 0.368 nan 8.370 nan 0.000 0.515 289 L N 0.538 121.852 121.223 0.151 0.000 2.156 289 L HA -0.056 4.285 4.340 0.002 0.000 0.208 289 L C 2.415 179.365 176.870 0.132 0.000 1.095 289 L CA 0.565 55.491 54.840 0.144 0.000 0.770 289 L CB -0.095 42.053 42.059 0.149 0.000 0.914 289 L HN 0.008 nan 8.230 nan 0.000 0.439 290 L N -0.604 120.700 121.223 0.136 0.000 2.095 290 L HA -0.075 4.266 4.340 0.002 0.000 0.204 290 L C 2.687 179.606 176.870 0.081 0.000 1.080 290 L CA 0.926 55.830 54.840 0.106 0.000 0.759 290 L CB -0.643 41.501 42.059 0.142 0.000 0.914 290 L HN 0.166 nan 8.230 nan 0.000 0.439 291 A N -1.862 121.013 122.820 0.092 0.000 2.172 291 A HA -0.183 4.138 4.320 0.002 0.000 0.216 291 A C 1.504 179.126 177.584 0.063 0.000 1.154 291 A CA 0.875 52.941 52.037 0.048 0.000 0.701 291 A CB -0.645 18.371 19.000 0.027 0.000 0.789 291 A HN 0.413 nan 8.150 nan 0.000 0.465 292 H N -0.617 118.459 119.070 0.009 0.000 2.476 292 H HA 0.197 4.754 4.556 0.002 0.000 0.256 292 H C -0.136 175.172 175.328 -0.033 0.000 1.321 292 H CA -0.163 55.885 56.048 -0.001 0.000 1.056 292 H CB -0.877 28.900 29.762 0.024 0.000 1.643 292 H HN 0.389 nan 8.280 nan 0.000 0.541 293 C N 2.167 121.441 119.300 -0.043 0.000 3.267 293 C HA -0.208 4.253 4.460 0.002 0.000 0.260 293 C C 0.758 175.705 174.990 -0.070 0.000 1.396 293 C CA 0.507 59.485 59.018 -0.066 0.000 2.176 293 C CB -2.969 24.702 27.740 -0.115 0.000 1.417 293 C HN 0.513 nan 8.230 nan 0.000 0.517 294 I N 0.855 121.394 120.570 -0.051 0.000 2.389 294 I HA 0.321 4.492 4.170 0.002 0.000 0.288 294 I C -2.068 173.993 176.117 -0.094 0.000 0.999 294 I CA -2.018 59.198 61.300 -0.140 0.000 1.129 294 I CB 1.447 39.376 38.000 -0.119 0.000 1.288 294 I HN -0.070 nan 8.210 nan 0.000 0.444 295 P HA -0.006 nan 4.420 nan 0.000 0.261 295 P C 0.458 177.743 177.300 -0.025 0.000 1.183 295 P CA 0.187 63.246 63.100 -0.068 0.000 0.761 295 P CB 0.980 32.629 31.700 -0.085 0.000 0.785 296 A N 4.672 127.495 122.820 0.006 0.000 1.933 296 A HA -0.214 4.107 4.320 0.002 0.000 0.218 296 A C 1.778 179.378 177.584 0.026 0.000 1.175 296 A CA 1.847 53.906 52.037 0.036 0.000 0.628 296 A CB -1.144 17.889 19.000 0.056 0.000 0.814 296 A HN 0.658 nan 8.150 nan 0.000 0.444 297 N N -0.120 118.586 118.700 0.010 0.000 2.453 297 N HA -0.074 4.667 4.740 0.002 0.000 0.183 297 N C 1.078 176.599 175.510 0.018 0.000 1.041 297 N CA 1.322 54.375 53.050 0.005 0.000 0.900 297 N CB -0.494 37.991 38.487 -0.004 0.000 0.961 297 N HN 0.371 nan 8.380 nan 0.000 0.443 298 I N 0.930 121.511 120.570 0.019 0.000 2.339 298 I HA 0.057 4.228 4.170 0.002 0.000 0.245 298 I C 2.133 178.324 176.117 0.122 0.000 1.096 298 I CA 0.303 61.633 61.300 0.049 0.000 1.408 298 I CB -0.196 37.779 38.000 -0.041 0.000 1.092 298 I HN 0.026 nan 8.210 nan 0.000 0.423 299 I N -0.387 120.246 120.570 0.105 0.000 2.118 299 I HA -0.332 3.839 4.170 0.002 0.000 0.241 299 I C 2.463 178.632 176.117 0.087 0.000 1.070 299 I CA 1.311 62.695 61.300 0.141 0.000 1.327 299 I CB -0.633 37.434 38.000 0.111 0.000 1.034 299 I HN 0.243 nan 8.210 nan 0.000 0.405 300 L N 1.170 122.402 121.223 0.014 0.000 1.990 300 L HA -0.256 4.085 4.340 0.002 0.000 0.213 300 L C 2.453 179.303 176.870 -0.032 0.000 1.072 300 L CA 1.970 56.745 54.840 -0.108 0.000 0.755 300 L CB -0.698 41.260 42.059 -0.169 0.000 0.889 300 L HN 0.100 nan 8.230 nan 0.000 0.432 301 K N -0.602 119.835 120.400 0.061 0.000 1.977 301 K HA -0.213 4.108 4.320 0.002 0.000 0.218 301 K C 2.020 178.770 176.600 0.251 0.000 1.051 301 K CA 1.915 58.305 56.287 0.171 0.000 0.953 301 K CB -0.444 32.132 32.500 0.127 0.000 0.727 301 K HN 0.334 nan 8.250 nan 0.000 0.445 302 E N 0.895 121.207 120.200 0.188 0.000 2.070 302 E HA -0.219 4.133 4.350 0.002 0.000 0.197 302 E C 2.072 178.740 176.600 0.114 0.000 1.004 302 E CA 1.026 57.516 56.400 0.150 0.000 0.805 302 E CB -0.402 29.379 29.700 0.136 0.000 0.744 302 E HN 0.153 nan 8.360 nan 0.000 0.451 303 L N 1.270 122.547 121.223 0.090 0.000 2.042 303 L HA -0.133 4.208 4.340 0.002 0.000 0.210 303 L C 2.166 179.104 176.870 0.113 0.000 1.076 303 L CA 2.040 56.923 54.840 0.071 0.000 0.749 303 L CB -1.143 40.980 42.059 0.108 0.000 0.893 303 L HN 0.028 nan 8.230 nan 0.000 0.432 304 T N -0.558 114.056 114.554 0.102 0.000 2.803 304 T HA -0.164 4.187 4.350 0.002 0.000 0.269 304 T C 1.484 176.109 174.700 -0.126 0.000 1.052 304 T CA 2.015 64.130 62.100 0.024 0.000 1.136 304 T CB -0.359 68.447 68.868 -0.103 0.000 0.864 304 T HN 0.311 nan 8.240 nan 0.000 0.467 305 F N 0.836 120.802 119.950 0.026 0.000 2.582 305 F HA 0.153 4.681 4.527 0.001 0.000 0.290 305 F C 2.530 178.327 175.800 -0.004 0.000 1.115 305 F CA 0.348 58.358 58.000 0.017 0.000 1.445 305 F CB -0.206 38.802 39.000 0.014 0.000 1.126 305 F HN 0.077 nan 8.300 nan 0.000 0.574 306 S N -0.252 115.514 115.700 0.110 0.000 2.603 306 S HA 0.016 4.487 4.470 0.002 0.000 0.229 306 S C 1.461 176.055 174.600 -0.010 0.000 0.972 306 S CA 0.602 58.791 58.200 -0.018 0.000 0.935 306 S CB -0.620 62.398 63.200 -0.304 0.000 0.769 306 S HN 0.423 nan 8.310 nan 0.000 0.536 307 L N -0.293 120.940 121.223 0.015 0.000 2.467 307 L HA 0.354 4.695 4.340 0.002 0.000 0.213 307 L C 2.026 178.895 176.870 -0.002 0.000 1.053 307 L CA 0.271 55.114 54.840 0.006 0.000 0.847 307 L CB -0.137 41.933 42.059 0.019 0.000 1.075 307 L HN 0.287 nan 8.230 nan 0.000 0.479 308 L N -0.355 120.861 121.223 -0.013 0.000 2.376 308 L HA -0.101 4.240 4.340 0.002 0.000 0.219 308 L C 1.164 178.048 176.870 0.022 0.000 1.133 308 L CA 0.655 55.483 54.840 -0.020 0.000 0.816 308 L CB -0.329 41.685 42.059 -0.075 0.000 0.933 308 L HN 0.249 nan 8.230 nan 0.000 0.449 309 D N -0.235 120.193 120.400 0.048 0.000 2.340 309 D HA 0.053 4.694 4.640 0.002 0.000 0.220 309 D C 0.453 176.776 176.300 0.038 0.000 1.039 309 D CA 0.313 54.346 54.000 0.055 0.000 0.866 309 D CB 0.620 41.467 40.800 0.079 0.000 0.913 309 D HN 0.042 nan 8.370 nan 0.000 0.523 310 V N 1.991 121.920 119.914 0.025 0.000 2.405 310 V HA -0.025 4.096 4.120 0.002 0.000 0.264 310 V C 1.565 177.666 176.094 0.010 0.000 1.048 310 V CA -0.017 62.294 62.300 0.017 0.000 0.966 310 V CB 1.487 33.315 31.823 0.009 0.000 1.015 310 V HN -0.072 nan 8.190 nan 0.000 0.477 311 E N 3.595 123.802 120.200 0.011 0.000 2.204 311 E HA -0.141 4.210 4.350 0.002 0.000 0.194 311 E C 1.589 178.189 176.600 0.002 0.000 0.989 311 E CA 1.302 57.706 56.400 0.007 0.000 0.824 311 E CB -0.065 29.639 29.700 0.007 0.000 0.756 311 E HN 0.733 nan 8.360 nan 0.000 0.477 312 T N 0.977 115.531 114.554 0.001 0.000 3.658 312 T HA 0.154 4.506 4.350 0.002 0.000 0.250 312 T C -0.075 174.621 174.700 -0.007 0.000 1.060 312 T CA 0.300 62.398 62.100 -0.003 0.000 0.962 312 T CB -0.575 68.291 68.868 -0.003 0.000 1.075 312 T HN 0.037 nan 8.240 nan 0.000 0.610 313 L N 2.457 123.676 121.223 -0.008 0.000 2.464 313 L HA 0.448 4.789 4.340 0.002 0.000 0.266 313 L C -0.145 176.717 176.870 -0.013 0.000 0.965 313 L CA -1.246 53.587 54.840 -0.013 0.000 0.833 313 L CB 1.748 43.798 42.059 -0.016 0.000 1.296 313 L HN 0.155 nan 8.230 nan 0.000 0.405 314 N N 0.168 118.859 118.700 -0.016 0.000 2.434 314 N HA 0.158 4.900 4.740 0.002 0.000 0.266 314 N C 0.551 176.048 175.510 -0.021 0.000 1.223 314 N CA -0.347 52.694 53.050 -0.015 0.000 0.972 314 N CB 0.979 39.457 38.487 -0.014 0.000 1.207 314 N HN 0.524 nan 8.380 nan 0.000 0.525 315 T N 0.315 114.857 114.554 -0.019 0.000 2.718 315 T HA -0.205 4.146 4.350 0.002 0.000 0.266 315 T C 1.480 176.160 174.700 -0.033 0.000 1.033 315 T CA 2.487 64.573 62.100 -0.023 0.000 1.151 315 T CB -0.509 68.347 68.868 -0.019 0.000 0.853 315 T HN 0.667 nan 8.240 nan 0.000 0.466 316 T N 2.386 116.920 114.554 -0.032 0.000 2.588 316 T HA -0.131 4.220 4.350 0.002 0.000 0.261 316 T C 2.075 176.743 174.700 -0.054 0.000 1.069 316 T CA 1.257 63.332 62.100 -0.042 0.000 1.172 316 T CB -0.534 68.315 68.868 -0.032 0.000 0.863 316 T HN 0.390 nan 8.240 nan 0.000 0.408 317 N N 1.340 120.015 118.700 -0.043 0.000 2.049 317 N HA -0.157 4.584 4.740 0.002 0.000 0.198 317 N C 1.846 177.320 175.510 -0.061 0.000 1.030 317 N CA 1.441 54.464 53.050 -0.046 0.000 0.870 317 N CB -0.288 38.179 38.487 -0.033 0.000 1.045 317 N HN 0.484 nan 8.380 nan 0.000 0.434 318 K N 0.781 121.148 120.400 -0.055 0.000 1.985 318 K HA -0.057 4.264 4.320 0.002 0.000 0.210 318 K C 2.311 178.861 176.600 -0.084 0.000 1.047 318 K CA 1.692 57.942 56.287 -0.062 0.000 0.932 318 K CB -0.320 32.150 32.500 -0.050 0.000 0.716 318 K HN 0.278 nan 8.250 nan 0.000 0.439 319 S N 0.572 116.223 115.700 -0.081 0.000 2.465 319 S HA -0.085 4.386 4.470 0.002 0.000 0.241 319 S C 1.835 176.348 174.600 -0.145 0.000 1.000 319 S CA 1.424 59.568 58.200 -0.092 0.000 0.964 319 S CB -0.107 63.050 63.200 -0.071 0.000 0.763 319 S HN 0.075 nan 8.310 nan 0.000 0.512 320 S N 0.752 116.341 115.700 -0.185 0.000 2.492 320 S HA 0.316 4.787 4.470 0.002 0.000 0.218 320 S C 1.562 175.907 174.600 -0.426 0.000 1.016 320 S CA -0.053 57.928 58.200 -0.364 0.000 0.916 320 S CB -0.112 62.900 63.200 -0.315 0.000 0.791 320 S HN 0.371 nan 8.310 nan 0.000 0.513 321 I N 2.761 123.234 120.570 -0.161 0.000 2.233 321 I HA -0.082 4.089 4.170 0.002 0.000 0.243 321 I C 2.276 178.447 176.117 0.089 0.000 1.093 321 I CA 1.053 62.352 61.300 -0.001 0.000 1.380 321 I CB -1.229 36.771 38.000 0.001 0.000 1.067 321 I HN 0.334 nan 8.210 nan 0.000 0.413 322 I N -0.420 120.133 120.570 -0.029 0.000 2.179 322 I HA -0.259 3.912 4.170 0.002 0.000 0.242 322 I C 2.467 178.606 176.117 0.036 0.000 1.088 322 I CA 1.678 62.958 61.300 -0.034 0.000 1.357 322 I CB -0.956 36.982 38.000 -0.104 0.000 1.051 322 I HN 0.194 nan 8.210 nan 0.000 0.409 323 E N 0.997 121.177 120.200 -0.033 0.000 2.086 323 E HA -0.287 4.064 4.350 0.002 0.000 0.200 323 E C 2.277 178.978 176.600 0.168 0.000 1.012 323 E CA 2.053 58.445 56.400 -0.013 0.000 0.812 323 E CB -0.452 29.156 29.700 -0.154 0.000 0.743 323 E HN 0.703 nan 8.360 nan 0.000 0.453 324 Y N 0.325 120.755 120.300 0.217 0.000 2.274 324 Y HA -0.205 4.346 4.550 0.003 0.000 0.290 324 Y C 2.951 179.199 175.900 0.580 0.000 1.145 324 Y CA 0.705 59.041 58.100 0.394 0.000 1.203 324 Y CB 0.022 38.634 38.460 0.254 0.000 0.984 324 Y HN 0.274 nan 8.280 nan 0.000 0.533 325 S N -1.510 114.525 115.700 0.557 0.000 2.406 325 S HA -0.170 4.301 4.470 0.002 0.000 0.224 325 S C 2.092 176.780 174.600 0.147 0.000 1.030 325 S CA 0.798 59.108 58.200 0.183 0.000 0.958 325 S CB -0.539 62.629 63.200 -0.053 0.000 0.811 325 S HN 0.330 nan 8.310 nan 0.000 0.489 326 S N 1.015 116.803 115.700 0.147 0.000 2.370 326 S HA -0.085 4.386 4.470 0.002 0.000 0.226 326 S C 1.831 176.491 174.600 0.101 0.000 1.033 326 S CA 1.540 59.796 58.200 0.093 0.000 1.011 326 S CB -0.734 62.508 63.200 0.070 0.000 0.852 326 S HN 0.424 nan 8.310 nan 0.000 0.457 327 V N 0.602 120.616 119.914 0.167 0.000 2.244 327 V HA -0.036 4.085 4.120 0.002 0.000 0.244 327 V C 2.064 178.164 176.094 0.011 0.000 1.042 327 V CA 1.896 64.249 62.300 0.090 0.000 1.006 327 V CB -0.830 31.075 31.823 0.137 0.000 0.641 327 V HN 0.546 nan 8.190 nan 0.000 0.446 328 F N 0.502 120.524 119.950 0.120 0.000 2.546 328 F HA -0.115 4.412 4.527 0.002 0.000 0.298 328 F C 2.218 178.008 175.800 -0.017 0.000 1.120 328 F CA 1.445 59.496 58.000 0.086 0.000 1.456 328 F CB -0.361 38.737 39.000 0.164 0.000 1.088 328 F HN 0.271 nan 8.300 nan 0.000 0.572 329 D N 0.704 121.157 120.400 0.089 0.000 2.077 329 D HA -0.219 4.422 4.640 0.002 0.000 0.196 329 D C 2.105 178.383 176.300 -0.037 0.000 0.986 329 D CA 1.428 55.435 54.000 0.011 0.000 0.829 329 D CB -0.196 40.612 40.800 0.013 0.000 0.983 329 D HN 0.402 nan 8.370 nan 0.000 0.453 330 E N -0.198 119.976 120.200 -0.043 0.000 2.086 330 E HA -0.246 4.105 4.350 0.002 0.000 0.200 330 E C 2.294 178.809 176.600 -0.142 0.000 1.012 330 E CA 1.078 57.433 56.400 -0.075 0.000 0.812 330 E CB 0.117 29.779 29.700 -0.063 0.000 0.743 330 E HN 0.100 nan 8.360 nan 0.000 0.453 331 R N 0.208 120.593 120.500 -0.192 0.000 2.119 331 R HA -0.187 4.154 4.340 0.002 0.000 0.246 331 R C 2.530 178.441 176.300 -0.648 0.000 1.146 331 R CA 1.133 57.022 56.100 -0.352 0.000 0.962 331 R CB -1.045 29.096 30.300 -0.266 0.000 0.863 331 R HN 0.366 nan 8.270 nan 0.000 0.442 332 L N 0.940 121.904 121.223 -0.432 0.000 2.017 332 L HA -0.149 4.192 4.340 0.002 0.000 0.208 332 L C 2.342 179.088 176.870 -0.206 0.000 1.073 332 L CA 1.743 56.385 54.840 -0.330 0.000 0.745 332 L CB -0.528 41.469 42.059 -0.103 0.000 0.894 332 L HN 0.269 nan 8.230 nan 0.000 0.432 333 S N -0.935 114.679 115.700 -0.144 0.000 2.603 333 S HA 0.017 4.489 4.470 0.002 0.000 0.229 333 S C 1.410 175.956 174.600 -0.090 0.000 0.972 333 S CA 0.399 58.545 58.200 -0.091 0.000 0.935 333 S CB -0.181 62.981 63.200 -0.063 0.000 0.769 333 S HN 0.415 nan 8.310 nan 0.000 0.536 334 L N 0.427 121.572 121.223 -0.130 0.000 2.906 334 L HA 0.484 4.826 4.340 0.002 0.000 0.255 334 L C 1.033 177.863 176.870 -0.066 0.000 1.166 334 L CA -0.124 54.663 54.840 -0.089 0.000 0.977 334 L CB 0.460 42.469 42.059 -0.083 0.000 1.313 334 L HN 0.471 nan 8.230 nan 0.000 0.549 335 G N -0.533 108.216 108.800 -0.083 0.000 2.921 335 G HA2 0.255 4.216 3.960 0.002 0.000 0.291 335 G HA3 0.255 4.216 3.960 0.002 0.000 0.291 335 G C -0.012 174.903 174.900 0.025 0.000 1.370 335 G CA -0.086 45.030 45.100 0.027 0.000 0.847 335 G HN -0.009 nan 8.290 nan 0.000 0.532 336 N N -0.958 117.770 118.700 0.048 0.000 2.672 336 N HA 0.034 4.776 4.740 0.002 0.000 0.229 336 N C 0.236 175.729 175.510 -0.028 0.000 1.043 336 N CA 0.062 53.111 53.050 -0.002 0.000 0.932 336 N CB 0.569 39.039 38.487 -0.029 0.000 1.500 336 N HN 0.324 nan 8.380 nan 0.000 0.445 337 K N 1.649 121.964 120.400 -0.142 0.000 2.237 337 K HA 0.318 4.639 4.320 0.002 0.000 0.283 337 K C 0.846 177.368 176.600 -0.131 0.000 1.080 337 K CA 0.016 56.113 56.287 -0.316 0.000 0.965 337 K CB 0.782 32.725 32.500 -0.928 0.000 1.098 337 K HN 0.300 nan 8.250 nan 0.000 0.434 338 A N 4.310 127.151 122.820 0.034 0.000 1.917 338 A HA -0.226 4.095 4.320 0.002 0.000 0.219 338 A C 1.956 179.644 177.584 0.174 0.000 1.182 338 A CA 1.680 53.811 52.037 0.156 0.000 0.633 338 A CB -0.671 18.394 19.000 0.108 0.000 0.819 338 A HN 0.847 nan 8.150 nan 0.000 0.448 339 I N -3.319 117.334 120.570 0.139 0.000 2.151 339 I HA -0.290 3.881 4.170 0.002 0.000 0.243 339 I C 2.332 178.580 176.117 0.219 0.000 1.080 339 I CA 1.890 63.275 61.300 0.142 0.000 1.339 339 I CB -1.013 37.019 38.000 0.052 0.000 1.039 339 I HN 0.285 nan 8.210 nan 0.000 0.409 340 F N 0.932 120.823 119.950 -0.097 0.000 2.176 340 F HA -0.288 4.240 4.527 0.002 0.000 0.301 340 F C 2.729 178.407 175.800 -0.202 0.000 1.071 340 F CA 1.172 59.053 58.000 -0.198 0.000 1.289 340 F CB -0.610 38.194 39.000 -0.327 0.000 1.028 340 F HN 0.259 nan 8.300 nan 0.000 0.494 341 H N -0.567 118.704 119.070 0.335 0.000 2.399 341 H HA 0.069 4.626 4.556 0.002 0.000 0.300 341 H C 2.439 177.952 175.328 0.309 0.000 1.048 341 H CA 0.809 57.083 56.048 0.377 0.000 1.370 341 H CB -0.420 29.512 29.762 0.283 0.000 1.428 341 H HN 0.299 nan 8.280 nan 0.000 0.534 342 L N 0.699 122.086 121.223 0.274 0.000 2.093 342 L HA -0.125 4.216 4.340 0.002 0.000 0.208 342 L C 2.616 179.546 176.870 0.099 0.000 1.085 342 L CA 1.117 56.056 54.840 0.165 0.000 0.755 342 L CB -0.239 41.894 42.059 0.123 0.000 0.904 342 L HN 0.282 nan 8.230 nan 0.000 0.435 343 E N 0.395 120.624 120.200 0.048 0.000 2.051 343 E HA -0.189 4.162 4.350 0.002 0.000 0.192 343 E C 2.155 178.689 176.600 -0.111 0.000 0.991 343 E CA 1.180 57.557 56.400 -0.039 0.000 0.799 343 E CB -0.166 29.494 29.700 -0.067 0.000 0.748 343 E HN 0.443 nan 8.360 nan 0.000 0.449 344 G N 0.279 109.035 108.800 -0.074 0.000 2.448 344 G HA2 -0.281 3.680 3.960 0.002 0.000 0.219 344 G HA3 -0.281 3.680 3.960 0.002 0.000 0.219 344 G C 1.297 175.757 174.900 -0.733 0.000 1.127 344 G CA 0.644 45.652 45.100 -0.155 0.000 0.766 344 G HN 0.368 nan 8.290 nan 0.000 0.552 345 F N 1.338 120.649 119.950 -1.064 0.000 2.113 345 F HA 0.090 4.618 4.527 0.002 0.000 0.297 345 F C 2.385 177.856 175.800 -0.547 0.000 1.103 345 F CA 0.885 58.196 58.000 -1.148 0.000 1.248 345 F CB -0.177 38.441 39.000 -0.636 0.000 0.999 345 F HN 0.105 nan 8.300 nan 0.000 0.475 346 I N 0.393 120.688 120.570 -0.459 0.000 2.286 346 I HA -0.269 3.902 4.170 0.002 0.000 0.248 346 I C 2.692 178.573 176.117 -0.393 0.000 1.115 346 I CA 1.116 62.164 61.300 -0.420 0.000 1.392 346 I CB -0.982 36.918 38.000 -0.166 0.000 1.065 346 I HN 0.249 nan 8.210 nan 0.000 0.418 347 A N 0.673 123.290 122.820 -0.339 0.000 1.902 347 A HA -0.197 4.124 4.320 0.002 0.000 0.217 347 A C 2.275 179.669 177.584 -0.318 0.000 1.181 347 A CA 1.493 53.370 52.037 -0.267 0.000 0.623 347 A CB -0.334 18.542 19.000 -0.207 0.000 0.818 347 A HN 0.192 nan 8.150 nan 0.000 0.443 348 K N -0.251 119.860 120.400 -0.483 0.000 2.283 348 K HA -0.005 4.316 4.320 0.002 0.000 0.202 348 K C 1.918 178.270 176.600 -0.412 0.000 1.048 348 K CA 1.088 57.012 56.287 -0.606 0.000 0.948 348 K CB -0.472 31.317 32.500 -1.185 0.000 0.742 348 K HN 0.408 nan 8.250 nan 0.000 0.458 349 V N 1.237 120.894 119.914 -0.428 0.000 2.302 349 V HA -0.145 3.977 4.120 0.002 0.000 0.243 349 V C 2.305 178.298 176.094 -0.169 0.000 1.036 349 V CA 1.256 63.390 62.300 -0.277 0.000 1.020 349 V CB -0.406 31.145 31.823 -0.453 0.000 0.657 349 V HN 0.233 nan 8.190 nan 0.000 0.453 350 M N -0.845 118.643 119.600 -0.187 0.000 2.426 350 M HA -0.228 4.253 4.480 0.002 0.000 0.261 350 M C 2.110 178.358 176.300 -0.088 0.000 1.068 350 M CA 1.380 56.607 55.300 -0.122 0.000 1.066 350 M CB -0.699 31.830 32.600 -0.119 0.000 1.399 350 M HN 0.442 nan 8.290 nan 0.000 0.449 351 C N -1.701 117.545 119.300 -0.091 0.000 2.518 351 C HA -0.007 4.454 4.460 0.002 0.000 0.283 351 C C 2.829 177.814 174.990 -0.009 0.000 1.351 351 C CA -0.157 58.831 59.018 -0.050 0.000 1.745 351 C CB -0.715 26.991 27.740 -0.058 0.000 2.107 351 C HN 0.661 nan 8.230 nan 0.000 0.502 352 C N 0.654 119.966 119.300 0.020 0.000 2.419 352 C HA 0.004 4.465 4.460 0.002 0.000 0.281 352 C C 2.360 177.353 174.990 0.004 0.000 1.336 352 C CA 1.031 60.082 59.018 0.055 0.000 1.770 352 C CB -1.508 26.301 27.740 0.114 0.000 1.929 352 C HN 0.538 nan 8.230 nan 0.000 0.509 353 L N -0.681 120.530 121.223 -0.019 0.000 2.129 353 L HA 0.129 4.470 4.340 0.002 0.000 0.200 353 L C 1.466 178.322 176.870 -0.023 0.000 1.159 353 L CA 0.474 55.298 54.840 -0.026 0.000 0.795 353 L CB -1.286 40.750 42.059 -0.039 0.000 0.951 353 L HN 0.218 nan 8.230 nan 0.000 0.463 354 D N 0.000 120.383 120.400 -0.029 0.000 6.856 354 D HA 0.000 4.641 4.640 0.002 0.000 0.175 354 D CA 0.000 53.985 54.000 -0.026 0.000 0.868 354 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 354 D HN 0.000 nan 8.370 nan 0.000 0.683