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 3fsf_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XXSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGXXXH TDDEMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.368 176.300 0.113 0.000 0.893 5 R CA 0.000 56.175 56.100 0.126 0.000 0.921 5 R CB 0.000 30.388 30.300 0.147 0.000 0.687 6 P HA 0.183 nan 4.420 nan 0.000 0.272 6 P C -0.695 176.613 177.300 0.013 0.000 1.254 6 P CA -0.190 62.873 63.100 -0.063 0.000 0.795 6 P CB 0.625 32.161 31.700 -0.272 0.000 1.022 7 T N 0.592 115.112 114.554 -0.057 0.000 2.837 7 T HA 0.445 4.804 4.350 0.014 0.000 0.285 7 T C -0.278 174.404 174.700 -0.030 0.000 0.984 7 T CA 0.080 62.223 62.100 0.071 0.000 1.049 7 T CB 0.043 68.939 68.868 0.048 0.000 0.947 7 T HN 0.150 nan 8.240 nan 0.000 0.472 8 F N 2.458 122.427 119.950 0.032 0.000 2.470 8 F HA 0.607 5.143 4.527 0.014 0.000 0.329 8 F C -0.071 175.809 175.800 0.134 0.000 1.072 8 F CA -1.237 56.779 58.000 0.026 0.000 0.989 8 F CB 1.191 40.172 39.000 -0.031 0.000 1.193 8 F HN 0.580 nan 8.300 nan 0.000 0.481 9 Y N -0.713 119.680 120.300 0.155 0.000 2.512 9 Y HA 0.787 5.345 4.550 0.014 0.000 0.348 9 Y C -0.905 175.086 175.900 0.152 0.000 0.990 9 Y CA -1.647 56.527 58.100 0.122 0.000 1.033 9 Y CB 1.262 39.761 38.460 0.065 0.000 1.259 9 Y HN 0.493 nan 8.280 nan 0.000 0.461 10 R N 2.426 123.027 120.500 0.169 0.000 2.457 10 R HA 0.496 4.845 4.340 0.014 0.000 0.284 10 R C -1.157 175.230 176.300 0.146 0.000 1.024 10 R CA -0.952 55.215 56.100 0.112 0.000 1.025 10 R CB 1.623 32.004 30.300 0.136 0.000 1.063 10 R HN 0.873 nan 8.270 nan 0.000 0.493 11 Q N 1.289 121.169 119.800 0.132 0.000 2.378 11 Q HA 0.079 4.427 4.340 0.014 0.000 0.262 11 Q C -1.730 174.366 176.000 0.159 0.000 0.978 11 Q CA -0.412 55.474 55.803 0.138 0.000 0.918 11 Q CB 2.297 31.099 28.738 0.107 0.000 1.415 11 Q HN 0.646 nan 8.270 nan 0.000 0.409 12 E N 4.549 124.825 120.200 0.127 0.000 2.229 12 E HA 0.341 4.700 4.350 0.014 0.000 0.283 12 E C -1.205 175.440 176.600 0.076 0.000 1.030 12 E CA -0.299 56.185 56.400 0.140 0.000 0.836 12 E CB 0.707 30.472 29.700 0.108 0.000 1.068 12 E HN 0.547 nan 8.360 nan 0.000 0.401 13 L N 5.370 126.648 121.223 0.091 0.000 2.408 13 L HA 0.348 4.696 4.340 0.014 0.000 0.257 13 L C -0.442 176.469 176.870 0.068 0.000 1.053 13 L CA -0.393 54.425 54.840 -0.037 0.000 0.922 13 L CB 0.233 42.060 42.059 -0.387 0.000 1.261 13 L HN 0.779 nan 8.230 nan 0.000 0.458 14 N N 3.143 121.875 118.700 0.053 0.000 2.791 14 N HA -0.164 4.584 4.740 0.014 0.000 0.250 14 N C -0.346 175.215 175.510 0.085 0.000 1.082 14 N CA 0.008 53.095 53.050 0.061 0.000 0.680 14 N CB -0.397 38.124 38.487 0.056 0.000 0.918 14 N HN 0.581 nan 8.380 nan 0.000 0.555 15 K N -3.738 116.711 120.400 0.082 0.000 3.341 15 K HA -0.164 4.164 4.320 0.014 0.000 0.305 15 K C -0.575 176.087 176.600 0.103 0.000 1.270 15 K CA 1.581 57.915 56.287 0.077 0.000 0.897 15 K CB -2.290 30.244 32.500 0.055 0.000 1.264 15 K HN 0.593 nan 8.250 nan 0.000 0.468 16 T N 1.415 116.070 114.554 0.168 0.000 2.841 16 T HA 0.545 4.904 4.350 0.014 0.000 0.285 16 T C 0.193 175.097 174.700 0.340 0.000 0.991 16 T CA -0.820 61.418 62.100 0.231 0.000 0.966 16 T CB 1.899 70.989 68.868 0.369 0.000 0.962 16 T HN -0.017 nan 8.240 nan 0.000 0.438 17 I N 3.069 123.778 120.570 0.232 0.000 2.325 17 I HA 0.317 4.495 4.170 0.014 0.000 0.291 17 I C -0.826 175.490 176.117 0.332 0.000 1.019 17 I CA -0.916 60.546 61.300 0.270 0.000 1.302 17 I CB 0.687 38.778 38.000 0.152 0.000 1.401 17 I HN 0.674 nan 8.210 nan 0.000 0.485 18 W N 5.185 126.555 121.300 0.118 0.000 2.529 18 W HA 0.468 5.136 4.660 0.014 0.000 0.321 18 W C 0.315 176.872 176.519 0.064 0.000 1.047 18 W CA -0.683 56.775 57.345 0.188 0.000 1.216 18 W CB 0.910 30.459 29.460 0.149 0.000 1.357 18 W HN 0.403 nan 8.180 nan 0.000 0.489 19 E N 2.926 123.276 120.200 0.251 0.000 2.220 19 E HA 0.518 4.876 4.350 0.014 0.000 0.256 19 E C -1.256 175.366 176.600 0.036 0.000 0.881 19 E CA -0.533 55.934 56.400 0.112 0.000 0.766 19 E CB 1.148 30.936 29.700 0.148 0.000 1.187 19 E HN 0.357 nan 8.360 nan 0.000 0.419 20 V N 1.207 121.053 119.914 -0.112 0.000 3.040 20 V HA 0.724 4.853 4.120 0.014 0.000 0.312 20 V C -2.815 172.954 176.094 -0.542 0.000 1.115 20 V CA -2.868 59.229 62.300 -0.339 0.000 0.998 20 V CB 1.642 33.343 31.823 -0.203 0.000 1.042 20 V HN 0.498 nan 8.190 nan 0.000 0.433 21 P HA 0.205 nan 4.420 nan 0.000 0.268 21 P C 0.603 177.741 177.300 -0.270 0.000 1.205 21 P CA 0.184 62.744 63.100 -0.900 0.000 0.771 21 P CB 0.425 31.564 31.700 -0.935 0.000 0.858 22 E N 2.694 122.813 120.200 -0.136 0.000 2.219 22 E HA -0.292 4.067 4.350 0.014 0.000 0.198 22 E C 1.816 178.363 176.600 -0.089 0.000 0.998 22 E CA 1.066 57.471 56.400 0.008 0.000 0.818 22 E CB -0.223 29.428 29.700 -0.082 0.000 0.741 22 E HN 0.519 nan 8.360 nan 0.000 0.477 23 R N 0.603 120.932 120.500 -0.286 0.000 2.159 23 R HA -0.149 4.200 4.340 0.014 0.000 0.237 23 R C 0.244 176.311 176.300 -0.389 0.000 1.131 23 R CA 1.013 56.873 56.100 -0.400 0.000 0.982 23 R CB -0.598 29.323 30.300 -0.633 0.000 0.868 23 R HN 0.160 nan 8.270 nan 0.000 0.453 24 Y N 1.922 122.222 120.300 -0.001 0.000 2.350 24 Y HA 0.287 4.845 4.550 0.014 0.000 0.340 24 Y C 0.407 176.412 175.900 0.176 0.000 1.006 24 Y CA -0.864 57.272 58.100 0.060 0.000 1.166 24 Y CB 1.099 39.578 38.460 0.031 0.000 1.168 24 Y HN -0.004 nan 8.280 nan 0.000 0.502 25 Q N 1.691 121.674 119.800 0.306 0.000 2.458 25 Q HA 0.313 4.661 4.340 0.014 0.000 0.282 25 Q C -0.471 175.662 176.000 0.222 0.000 1.106 25 Q CA -1.081 54.873 55.803 0.252 0.000 0.814 25 Q CB 1.810 30.648 28.738 0.166 0.000 1.425 25 Q HN 0.732 nan 8.270 nan 0.000 0.437 26 N N 0.210 119.002 118.700 0.154 0.000 2.696 26 N HA -0.187 4.562 4.740 0.014 0.000 0.256 26 N C -1.053 174.505 175.510 0.080 0.000 1.031 26 N CA 0.386 53.495 53.050 0.099 0.000 0.730 26 N CB -1.406 37.132 38.487 0.085 0.000 0.894 26 N HN 0.330 nan 8.380 nan 0.000 0.544 27 L N 0.603 121.858 121.223 0.055 0.000 2.367 27 L HA 0.324 4.673 4.340 0.014 0.000 0.275 27 L C 0.839 177.649 176.870 -0.100 0.000 1.129 27 L CA 0.163 54.976 54.840 -0.046 0.000 0.839 27 L CB 1.150 43.126 42.059 -0.137 0.000 1.133 27 L HN 0.405 nan 8.230 nan 0.000 0.453 28 S N 3.188 118.821 115.700 -0.113 0.000 2.571 28 S HA 0.722 5.201 4.470 0.014 0.000 0.284 28 S C -2.876 171.646 174.600 -0.130 0.000 1.128 28 S CA -1.682 56.454 58.200 -0.107 0.000 0.970 28 S CB 1.875 65.048 63.200 -0.045 0.000 1.039 28 S HN 0.259 nan 8.310 nan 0.000 0.485 29 P HA 0.120 nan 4.420 nan 0.000 0.264 29 P C 0.623 177.896 177.300 -0.044 0.000 1.183 29 P CA -0.252 62.784 63.100 -0.107 0.000 0.763 29 P CB 0.613 32.267 31.700 -0.077 0.000 0.807 30 V N 0.194 120.099 119.914 -0.016 0.000 3.372 30 V HA 0.702 4.830 4.120 0.014 0.000 0.304 30 V C 0.328 176.431 176.094 0.015 0.000 1.530 30 V CA 0.408 62.709 62.300 0.002 0.000 1.080 30 V CB 0.100 31.928 31.823 0.008 0.000 0.929 30 V HN 0.745 nan 8.190 nan 0.000 0.455 38 V N 0.060 120.126 119.914 0.254 0.000 2.735 38 V HA 0.748 4.877 4.120 0.014 0.000 0.310 38 V C -0.495 175.682 176.094 0.138 0.000 1.061 38 V CA -0.541 61.913 62.300 0.257 0.000 0.913 38 V CB 1.418 33.308 31.823 0.112 0.000 1.005 38 V HN 1.227 nan 8.190 nan 0.000 0.428 39 C N 2.630 121.976 119.300 0.077 0.000 2.712 39 C HA 0.885 5.353 4.460 0.014 0.000 0.308 39 C C 0.599 175.573 174.990 -0.027 0.000 1.201 39 C CA -0.782 58.163 59.018 -0.122 0.000 1.554 39 C CB 1.407 28.872 27.740 -0.459 0.000 2.117 39 C HN 1.056 nan 8.230 nan 0.000 0.480 40 A N 1.751 124.557 122.820 -0.024 0.000 2.302 40 A HA 0.943 5.272 4.320 0.014 0.000 0.285 40 A C -0.056 177.550 177.584 0.036 0.000 1.105 40 A CA 0.218 52.270 52.037 0.024 0.000 0.816 40 A CB 0.614 19.634 19.000 0.035 0.000 1.067 40 A HN 1.707 nan 8.150 nan 0.000 0.489 41 A N 0.112 122.985 122.820 0.089 0.000 2.581 41 A HA 0.692 5.020 4.320 0.014 0.000 0.290 41 A C -1.628 176.093 177.584 0.228 0.000 1.119 41 A CA -0.433 51.694 52.037 0.150 0.000 0.670 41 A CB 0.606 19.697 19.000 0.152 0.000 1.280 41 A HN 1.543 nan 8.150 nan 0.000 0.425 42 F N 1.168 121.196 119.950 0.130 0.000 2.449 42 F HA 0.553 5.089 4.527 0.015 0.000 0.342 42 F C -0.480 175.413 175.800 0.155 0.000 1.127 42 F CA -0.618 57.452 58.000 0.118 0.000 0.975 42 F CB 1.499 40.539 39.000 0.068 0.000 1.146 42 F HN 0.537 nan 8.300 nan 0.000 0.444 43 D N 3.949 124.066 120.400 -0.471 0.000 2.441 43 D HA 0.096 4.744 4.640 0.014 0.000 0.221 43 D C 1.247 177.195 176.300 -0.588 0.000 1.156 43 D CA 0.068 53.868 54.000 -0.334 0.000 0.896 43 D CB 1.004 41.733 40.800 -0.119 0.000 1.028 43 D HN 0.654 nan 8.370 nan 0.000 0.509 44 T N 0.891 115.287 114.554 -0.263 0.000 2.977 44 T HA -0.154 4.205 4.350 0.014 0.000 0.271 44 T C 1.607 176.254 174.700 -0.089 0.000 1.105 44 T CA 0.831 62.919 62.100 -0.019 0.000 1.116 44 T CB 0.007 68.942 68.868 0.111 0.000 0.878 44 T HN 0.309 nan 8.240 nan 0.000 0.509 45 K N 1.035 121.322 120.400 -0.188 0.000 2.243 45 K HA 0.004 4.332 4.320 0.014 0.000 0.201 45 K C 2.172 178.706 176.600 -0.109 0.000 1.051 45 K CA 1.363 57.565 56.287 -0.142 0.000 0.970 45 K CB 0.126 32.516 32.500 -0.183 0.000 0.755 45 K HN 0.611 nan 8.250 nan 0.000 0.465 46 T N -4.862 109.601 114.554 -0.150 0.000 2.971 46 T HA 0.217 4.575 4.350 0.014 0.000 0.252 46 T C 1.150 175.787 174.700 -0.105 0.000 1.022 46 T CA 0.335 62.374 62.100 -0.101 0.000 0.980 46 T CB 0.881 69.699 68.868 -0.082 0.000 1.044 46 T HN 0.205 nan 8.240 nan 0.000 0.501 47 G N 1.618 110.283 108.800 -0.224 0.000 2.143 47 G HA2 -0.191 3.777 3.960 0.014 0.000 0.248 47 G HA3 -0.191 3.777 3.960 0.014 0.000 0.248 47 G C -0.174 174.605 174.900 -0.201 0.000 0.991 47 G CA 0.225 45.244 45.100 -0.134 0.000 0.689 47 G HN 0.640 nan 8.290 nan 0.000 0.522 48 L N 0.329 121.338 121.223 -0.358 0.000 2.309 48 L HA 0.570 4.918 4.340 0.014 0.000 0.282 48 L C 1.059 177.806 176.870 -0.206 0.000 1.036 48 L CA -1.090 53.657 54.840 -0.154 0.000 0.806 48 L CB 1.188 43.221 42.059 -0.043 0.000 1.220 48 L HN 0.022 nan 8.230 nan 0.000 0.429 49 R N 2.354 122.878 120.500 0.040 0.000 2.340 49 R HA 0.458 4.806 4.340 0.014 0.000 0.300 49 R C -0.547 175.804 176.300 0.085 0.000 1.069 49 R CA -0.271 55.901 56.100 0.120 0.000 0.984 49 R CB 1.371 31.781 30.300 0.183 0.000 1.003 49 R HN 0.522 nan 8.270 nan 0.000 0.459 50 V N -1.176 118.781 119.914 0.072 0.000 3.141 50 V HA 0.891 5.020 4.120 0.014 0.000 0.312 50 V C -0.691 175.431 176.094 0.046 0.000 1.157 50 V CA -1.217 61.112 62.300 0.049 0.000 1.041 50 V CB 2.087 33.922 31.823 0.020 0.000 1.071 50 V HN 0.773 nan 8.190 nan 0.000 0.441 51 A N 1.510 124.347 122.820 0.028 0.000 2.303 51 A HA 0.844 5.173 4.320 0.014 0.000 0.320 51 A C -0.682 176.911 177.584 0.015 0.000 1.192 51 A CA -0.635 51.421 52.037 0.032 0.000 0.821 51 A CB 1.325 20.348 19.000 0.038 0.000 1.188 51 A HN 1.394 nan 8.150 nan 0.000 0.492 52 V N 3.051 123.003 119.914 0.063 0.000 2.378 52 V HA 0.393 4.521 4.120 0.014 0.000 0.288 52 V C 0.083 176.327 176.094 0.251 0.000 1.016 52 V CA -0.597 61.773 62.300 0.117 0.000 0.840 52 V CB 1.328 33.268 31.823 0.195 0.000 0.994 52 V HN 0.905 nan 8.190 nan 0.000 0.431 53 K N 4.577 125.024 120.400 0.079 0.000 2.265 53 K HA 0.462 4.790 4.320 0.014 0.000 0.267 53 K C -0.361 176.100 176.600 -0.230 0.000 0.994 53 K CA -0.658 55.631 56.287 0.004 0.000 0.860 53 K CB 1.101 33.561 32.500 -0.066 0.000 1.099 53 K HN 0.641 nan 8.250 nan 0.000 0.448 54 K N 6.469 126.585 120.400 -0.473 0.000 2.253 54 K HA 0.219 4.548 4.320 0.014 0.000 0.277 54 K C -0.524 175.680 176.600 -0.659 0.000 1.053 54 K CA -0.556 55.136 56.287 -0.992 0.000 0.892 54 K CB 0.618 32.129 32.500 -1.648 0.000 1.102 54 K HN 0.634 nan 8.250 nan 0.000 0.469 55 L N 2.748 123.605 121.223 -0.609 0.000 2.453 55 L HA 0.031 4.379 4.340 0.014 0.000 0.272 55 L C 0.590 177.208 176.870 -0.419 0.000 1.182 55 L CA -0.017 54.556 54.840 -0.445 0.000 0.858 55 L CB 1.203 43.005 42.059 -0.427 0.000 1.120 55 L HN 0.634 nan 8.230 nan 0.000 0.474 56 S N 3.437 118.953 115.700 -0.308 0.000 2.411 56 S HA 0.304 4.783 4.470 0.014 0.000 0.294 56 S C 0.078 174.559 174.600 -0.198 0.000 1.115 56 S CA -0.606 57.453 58.200 -0.235 0.000 1.071 56 S CB -0.075 63.030 63.200 -0.159 0.000 0.967 56 S HN 0.590 nan 8.310 nan 0.000 0.488 57 R N 3.558 123.937 120.500 -0.201 0.000 3.092 57 R HA -0.126 4.223 4.340 0.014 0.000 0.245 57 R C -2.399 173.783 176.300 -0.196 0.000 0.881 57 R CA 0.635 56.639 56.100 -0.159 0.000 0.614 57 R CB -1.811 28.446 30.300 -0.071 0.000 1.128 57 R HN 0.495 nan 8.270 nan 0.000 0.483 58 P HA -0.165 nan 4.420 nan 0.000 0.216 58 P C 0.194 177.014 177.300 -0.800 0.000 1.150 58 P CA 1.359 63.991 63.100 -0.780 0.000 0.837 58 P CB 0.149 31.067 31.700 -1.304 0.000 0.786 59 F N -0.920 118.984 119.950 -0.077 0.000 2.879 59 F HA 0.263 4.798 4.527 0.014 0.000 0.354 59 F C 1.696 177.469 175.800 -0.045 0.000 1.291 59 F CA -0.562 57.411 58.000 -0.045 0.000 1.238 59 F CB -0.229 38.715 39.000 -0.092 0.000 1.005 59 F HN -0.085 nan 8.300 nan 0.000 0.508 60 Q N 0.181 120.001 119.800 0.033 0.000 2.398 60 Q HA 0.130 4.479 4.340 0.014 0.000 0.204 60 Q C 0.509 176.459 176.000 -0.083 0.000 0.932 60 Q CA 0.610 56.380 55.803 -0.055 0.000 0.916 60 Q CB 0.475 29.121 28.738 -0.153 0.000 1.024 60 Q HN 0.331 nan 8.270 nan 0.000 0.504 61 S N -1.818 113.855 115.700 -0.046 0.000 2.615 61 S HA 0.357 4.835 4.470 0.014 0.000 0.269 61 S C 0.440 175.088 174.600 0.080 0.000 1.161 61 S CA -0.897 57.286 58.200 -0.029 0.000 0.817 61 S CB 0.309 63.419 63.200 -0.150 0.000 1.131 61 S HN 0.145 nan 8.310 nan 0.000 0.467 62 I N 1.107 121.734 120.570 0.095 0.000 2.127 62 I HA -0.170 4.008 4.170 0.014 0.000 0.241 62 I C 1.984 178.146 176.117 0.075 0.000 1.075 62 I CA 1.285 62.678 61.300 0.154 0.000 1.334 62 I CB -0.372 37.727 38.000 0.165 0.000 1.040 62 I HN 0.622 nan 8.210 nan 0.000 0.405 63 I N 0.313 120.926 120.570 0.071 0.000 2.248 63 I HA -0.315 3.863 4.170 0.014 0.000 0.248 63 I C 2.548 178.711 176.117 0.078 0.000 1.107 63 I CA 1.978 63.314 61.300 0.060 0.000 1.373 63 I CB -1.757 36.307 38.000 0.106 0.000 1.055 63 I HN 0.314 nan 8.210 nan 0.000 0.418 64 H N 0.738 119.766 119.070 -0.070 0.000 2.333 64 H HA 0.108 4.673 4.556 0.014 0.000 0.302 64 H C 2.296 177.562 175.328 -0.103 0.000 1.075 64 H CA 1.423 57.411 56.048 -0.100 0.000 1.348 64 H CB -0.361 29.342 29.762 -0.098 0.000 1.393 64 H HN 0.283 nan 8.280 nan 0.000 0.509 65 A N 0.846 123.744 122.820 0.130 0.000 1.908 65 A HA -0.227 4.101 4.320 0.014 0.000 0.218 65 A C 2.221 179.790 177.584 -0.026 0.000 1.181 65 A CA 1.995 54.178 52.037 0.243 0.000 0.627 65 A CB -0.449 18.810 19.000 0.432 0.000 0.818 65 A HN 0.400 nan 8.150 nan 0.000 0.445 66 K N -0.731 119.406 120.400 -0.437 0.000 2.155 66 K HA -0.093 4.236 4.320 0.014 0.000 0.203 66 K C 2.313 178.691 176.600 -0.370 0.000 1.052 66 K CA 0.984 56.717 56.287 -0.924 0.000 0.948 66 K CB -0.162 31.627 32.500 -1.185 0.000 0.728 66 K HN 0.396 nan 8.250 nan 0.000 0.448 67 R N 0.149 120.517 120.500 -0.220 0.000 2.075 67 R HA -0.090 4.258 4.340 0.014 0.000 0.232 67 R C 1.734 177.953 176.300 -0.136 0.000 1.126 67 R CA 1.910 57.916 56.100 -0.157 0.000 0.963 67 R CB -0.363 29.816 30.300 -0.201 0.000 0.858 67 R HN 0.213 nan 8.270 nan 0.000 0.435 68 T N 0.316 114.791 114.554 -0.132 0.000 2.708 68 T HA -0.202 4.156 4.350 0.014 0.000 0.266 68 T C 1.433 176.130 174.700 -0.005 0.000 1.037 68 T CA 1.609 63.642 62.100 -0.111 0.000 1.146 68 T CB -0.518 68.242 68.868 -0.181 0.000 0.865 68 T HN 0.357 nan 8.240 nan 0.000 0.435 69 Y N 2.240 122.497 120.300 -0.072 0.000 2.128 69 Y HA -0.141 4.417 4.550 0.014 0.000 0.284 69 Y C 2.685 178.461 175.900 -0.207 0.000 1.154 69 Y CA 1.547 59.594 58.100 -0.089 0.000 1.149 69 Y CB -0.324 38.084 38.460 -0.086 0.000 0.976 69 Y HN -0.015 nan 8.280 nan 0.000 0.505 70 R N 0.443 120.822 120.500 -0.203 0.000 2.083 70 R HA -0.247 4.102 4.340 0.014 0.000 0.237 70 R C 2.387 178.624 176.300 -0.105 0.000 1.137 70 R CA 2.124 58.164 56.100 -0.101 0.000 0.951 70 R CB -0.509 29.870 30.300 0.131 0.000 0.851 70 R HN 0.580 nan 8.270 nan 0.000 0.434 71 E N 0.057 120.191 120.200 -0.110 0.000 2.077 71 E HA -0.209 4.150 4.350 0.014 0.000 0.193 71 E C 2.013 178.534 176.600 -0.132 0.000 0.989 71 E CA 1.103 57.436 56.400 -0.112 0.000 0.800 71 E CB -0.069 29.563 29.700 -0.114 0.000 0.746 71 E HN 0.279 nan 8.360 nan 0.000 0.452 72 L N 1.354 122.488 121.223 -0.148 0.000 2.046 72 L HA -0.145 4.203 4.340 0.014 0.000 0.208 72 L C 2.271 179.057 176.870 -0.141 0.000 1.077 72 L CA 1.625 56.386 54.840 -0.131 0.000 0.747 72 L CB -0.456 41.552 42.059 -0.086 0.000 0.896 72 L HN 0.026 nan 8.230 nan 0.000 0.432 73 R N -0.466 119.874 120.500 -0.266 0.000 2.073 73 R HA -0.133 4.216 4.340 0.014 0.000 0.234 73 R C 2.323 178.651 176.300 0.047 0.000 1.134 73 R CA 1.580 57.579 56.100 -0.169 0.000 0.952 73 R CB -1.131 28.933 30.300 -0.394 0.000 0.850 73 R HN 0.428 nan 8.270 nan 0.000 0.433 74 L N 0.417 121.620 121.223 -0.032 0.000 1.989 74 L HA -0.223 4.126 4.340 0.014 0.000 0.211 74 L C 2.156 178.908 176.870 -0.196 0.000 1.071 74 L CA 1.348 56.060 54.840 -0.214 0.000 0.749 74 L CB -0.311 41.564 42.059 -0.308 0.000 0.890 74 L HN 0.140 nan 8.230 nan 0.000 0.431 75 L N -0.042 121.098 121.223 -0.138 0.000 2.083 75 L HA -0.230 4.118 4.340 0.014 0.000 0.209 75 L C 2.476 179.360 176.870 0.024 0.000 1.083 75 L CA 1.669 56.465 54.840 -0.074 0.000 0.752 75 L CB -0.980 41.040 42.059 -0.066 0.000 0.899 75 L HN 0.206 nan 8.230 nan 0.000 0.433 76 K N -1.698 118.743 120.400 0.069 0.000 2.209 76 K HA -0.207 4.121 4.320 0.014 0.000 0.204 76 K C 2.030 178.736 176.600 0.176 0.000 1.048 76 K CA 1.045 57.439 56.287 0.178 0.000 0.940 76 K CB -0.109 32.509 32.500 0.198 0.000 0.729 76 K HN 0.328 nan 8.250 nan 0.000 0.451 77 H N 0.005 119.096 119.070 0.035 0.000 2.415 77 H HA 0.118 4.682 4.556 0.014 0.000 0.297 77 H C 0.222 175.595 175.328 0.074 0.000 1.048 77 H CA 0.567 56.642 56.048 0.045 0.000 1.365 77 H CB 0.305 30.045 29.762 -0.038 0.000 1.421 77 H HN -0.102 nan 8.280 nan 0.000 0.533 78 M N 2.096 121.718 119.600 0.036 0.000 2.435 78 M HA 0.084 4.573 4.480 0.014 0.000 0.338 78 M C -0.617 175.715 176.300 0.053 0.000 1.628 78 M CA 0.836 56.199 55.300 0.105 0.000 1.215 78 M CB -0.056 32.578 32.600 0.056 0.000 1.905 78 M HN 0.184 nan 8.290 nan 0.000 0.457 79 K N 3.354 123.767 120.400 0.021 0.000 2.624 79 K HA 0.343 4.671 4.320 0.014 0.000 0.200 79 K C -0.866 175.577 176.600 -0.262 0.000 1.036 79 K CA -0.358 55.892 56.287 -0.062 0.000 1.029 79 K CB 1.338 33.831 32.500 -0.012 0.000 1.317 79 K HN 0.570 nan 8.250 nan 0.000 0.555 80 H N 0.996 119.817 119.070 -0.414 0.000 3.046 80 H HA 0.111 4.674 4.556 0.013 0.000 0.363 80 H C 0.000 175.176 175.328 -0.253 0.000 1.203 80 H CA -0.314 55.424 56.048 -0.516 0.000 1.169 80 H CB 1.674 30.809 29.762 -1.046 0.000 1.851 80 H HN 0.438 nan 8.280 nan 0.000 0.546 81 E N 1.904 121.896 120.200 -0.347 0.000 2.204 81 E HA -0.149 4.209 4.350 0.014 0.000 0.195 81 E C 0.280 176.873 176.600 -0.013 0.000 0.990 81 E CA 1.232 57.538 56.400 -0.156 0.000 0.821 81 E CB 0.184 29.761 29.700 -0.205 0.000 0.750 81 E HN 0.488 nan 8.360 nan 0.000 0.477 82 N N -0.156 118.663 118.700 0.199 0.000 2.235 82 N HA 0.083 4.831 4.740 0.014 0.000 0.209 82 N C -1.125 174.398 175.510 0.021 0.000 1.122 82 N CA -0.178 52.914 53.050 0.071 0.000 0.845 82 N CB 1.261 39.764 38.487 0.027 0.000 1.004 82 N HN -0.160 nan 8.380 nan 0.000 0.499 83 V N 1.098 121.049 119.914 0.062 0.000 2.789 83 V HA 0.300 4.428 4.120 0.014 0.000 0.311 83 V C -0.141 176.020 176.094 0.113 0.000 1.073 83 V CA -1.099 61.252 62.300 0.084 0.000 0.921 83 V CB 2.695 34.583 31.823 0.108 0.000 1.009 83 V HN 0.135 nan 8.190 nan 0.000 0.426 84 I N 3.247 123.914 120.570 0.161 0.000 2.618 84 I HA 0.455 4.633 4.170 0.014 0.000 0.284 84 I C 0.774 176.973 176.117 0.137 0.000 1.146 84 I CA 0.772 62.162 61.300 0.150 0.000 1.425 84 I CB 0.482 38.575 38.000 0.155 0.000 1.383 84 I HN 0.804 nan 8.210 nan 0.000 0.562 85 G N 6.829 115.700 108.800 0.119 0.000 3.013 85 G HA2 0.537 4.506 3.960 0.014 0.000 0.278 85 G HA3 0.537 4.506 3.960 0.014 0.000 0.278 85 G C -1.569 173.372 174.900 0.068 0.000 1.353 85 G CA -0.781 44.373 45.100 0.090 0.000 1.043 85 G HN 0.487 nan 8.290 nan 0.000 0.523 86 L N 0.401 121.674 121.223 0.084 0.000 2.272 86 L HA 0.484 4.832 4.340 0.014 0.000 0.289 86 L C 0.841 177.790 176.870 0.133 0.000 1.032 86 L CA -0.389 54.484 54.840 0.056 0.000 0.810 86 L CB 1.257 43.346 42.059 0.051 0.000 1.205 86 L HN 0.511 nan 8.230 nan 0.000 0.422 87 L N 2.500 123.737 121.223 0.023 0.000 2.249 87 L HA 0.262 4.610 4.340 0.014 0.000 0.207 87 L C -0.105 176.881 176.870 0.193 0.000 1.090 87 L CA 0.449 55.336 54.840 0.078 0.000 0.802 87 L CB 0.101 42.118 42.059 -0.070 0.000 0.947 87 L HN 0.636 nan 8.230 nan 0.000 0.453 88 D N -1.942 118.408 120.400 -0.083 0.000 2.683 88 D HA 0.382 5.031 4.640 0.014 0.000 0.246 88 D C -1.705 174.299 176.300 -0.493 0.000 1.238 88 D CA -0.190 53.671 54.000 -0.231 0.000 0.759 88 D CB 2.472 43.399 40.800 0.212 0.000 1.349 88 D HN -0.277 nan 8.370 nan 0.000 0.426 89 V N 2.851 122.429 119.914 -0.560 0.000 2.808 89 V HA 0.923 5.052 4.120 0.014 0.000 0.308 89 V C -1.712 174.363 176.094 -0.032 0.000 1.099 89 V CA -0.466 61.602 62.300 -0.387 0.000 0.920 89 V CB 1.323 32.871 31.823 -0.460 0.000 1.014 89 V HN 0.563 nan 8.190 nan 0.000 0.425 90 F N 2.354 122.341 119.950 0.062 0.000 2.686 90 F HA 0.900 5.435 4.527 0.014 0.000 0.311 90 F C -0.822 175.161 175.800 0.306 0.000 1.128 90 F CA -0.532 57.577 58.000 0.181 0.000 0.946 90 F CB 1.657 40.791 39.000 0.223 0.000 1.336 90 F HN 0.606 nan 8.300 nan 0.000 0.457 91 T N 1.297 116.221 114.554 0.617 0.000 2.912 91 T HA 0.514 4.872 4.350 0.014 0.000 0.299 91 T C -2.414 172.456 174.700 0.284 0.000 1.052 91 T CA -1.811 60.612 62.100 0.539 0.000 0.996 91 T CB 2.033 71.234 68.868 0.554 0.000 1.070 91 T HN 0.591 nan 8.240 nan 0.000 0.465 92 P HA 0.205 nan 4.420 nan 0.000 0.233 92 P C 0.444 177.567 177.300 -0.294 0.000 1.167 92 P CA -0.003 62.711 63.100 -0.643 0.000 0.770 92 P CB -0.152 31.288 31.700 -0.435 0.000 0.837 93 A N 0.919 123.758 122.820 0.031 0.000 2.531 93 A HA 0.056 4.384 4.320 0.014 0.000 0.236 93 A C 1.294 178.928 177.584 0.083 0.000 1.062 93 A CA 0.071 52.172 52.037 0.107 0.000 0.760 93 A CB -0.079 19.103 19.000 0.303 0.000 0.995 93 A HN 0.045 nan 8.150 nan 0.000 0.501 94 R N 0.193 120.726 120.500 0.056 0.000 2.290 94 R HA 0.138 4.486 4.340 0.014 0.000 0.197 94 R C 0.174 176.532 176.300 0.096 0.000 0.913 94 R CA 0.883 57.022 56.100 0.065 0.000 1.040 94 R CB 0.176 30.494 30.300 0.030 0.000 0.992 94 R HN 0.904 nan 8.270 nan 0.000 0.500 95 S N -1.885 113.852 115.700 0.062 0.000 2.615 95 S HA 0.122 4.601 4.470 0.014 0.000 0.269 95 S C 0.181 174.582 174.600 -0.331 0.000 1.161 95 S CA -0.920 57.262 58.200 -0.030 0.000 0.817 95 S CB 0.894 64.073 63.200 -0.034 0.000 1.131 95 S HN -0.027 nan 8.310 nan 0.000 0.467 96 L N 1.592 122.448 121.223 -0.611 0.000 2.083 96 L HA 0.015 4.364 4.340 0.014 0.000 0.209 96 L C 2.536 179.230 176.870 -0.294 0.000 1.083 96 L CA 2.256 56.615 54.840 -0.801 0.000 0.752 96 L CB -1.067 40.636 42.059 -0.593 0.000 0.899 96 L HN 0.845 nan 8.230 nan 0.000 0.433 97 E N -0.331 119.762 120.200 -0.178 0.000 2.110 97 E HA -0.298 4.061 4.350 0.014 0.000 0.193 97 E C 1.835 178.403 176.600 -0.052 0.000 0.988 97 E CA 1.573 57.916 56.400 -0.094 0.000 0.804 97 E CB -0.613 29.047 29.700 -0.067 0.000 0.745 97 E HN 0.747 nan 8.360 nan 0.000 0.458 98 E N -0.043 120.137 120.200 -0.032 0.000 2.478 98 E HA -0.030 4.328 4.350 0.014 0.000 0.194 98 E C -0.307 176.348 176.600 0.091 0.000 1.045 98 E CA -0.458 55.952 56.400 0.017 0.000 0.868 98 E CB 0.056 29.768 29.700 0.020 0.000 0.885 98 E HN 0.002 nan 8.360 nan 0.000 0.505 99 F N 1.839 121.717 119.950 -0.120 0.000 2.557 99 F HA 0.065 4.601 4.527 0.014 0.000 0.384 99 F C 0.643 176.466 175.800 0.039 0.000 1.057 99 F CA 0.502 58.474 58.000 -0.047 0.000 1.169 99 F CB 0.286 39.170 39.000 -0.193 0.000 1.070 99 F HN -0.040 nan 8.300 nan 0.000 0.554 100 N N 2.822 121.454 118.700 -0.114 0.000 2.066 100 N HA 0.015 4.763 4.740 0.014 0.000 0.232 100 N C -0.977 174.409 175.510 -0.207 0.000 1.316 100 N CA -0.016 52.935 53.050 -0.165 0.000 0.847 100 N CB 0.566 39.020 38.487 -0.055 0.000 1.165 100 N HN 0.464 nan 8.380 nan 0.000 0.471 101 D N 0.719 121.046 120.400 -0.121 0.000 2.433 101 D HA 0.476 5.124 4.640 0.014 0.000 0.236 101 D C -0.580 175.702 176.300 -0.030 0.000 1.026 101 D CA -0.333 53.568 54.000 -0.166 0.000 0.884 101 D CB 3.302 44.029 40.800 -0.122 0.000 1.384 101 D HN -0.319 nan 8.370 nan 0.000 0.477 102 V N 2.138 121.901 119.914 -0.252 0.000 2.577 102 V HA 0.363 4.492 4.120 0.014 0.000 0.303 102 V C -1.260 174.584 176.094 -0.417 0.000 1.042 102 V CA -0.713 61.511 62.300 -0.127 0.000 0.872 102 V CB 1.302 33.066 31.823 -0.100 0.000 0.998 102 V HN 0.405 nan 8.190 nan 0.000 0.423 103 Y N 4.696 124.703 120.300 -0.487 0.000 2.364 103 Y HA 0.731 5.290 4.550 0.014 0.000 0.340 103 Y C -0.122 175.358 175.900 -0.701 0.000 0.975 103 Y CA -0.807 56.852 58.100 -0.736 0.000 1.089 103 Y CB 1.837 39.505 38.460 -1.319 0.000 1.192 103 Y HN 0.409 nan 8.280 nan 0.000 0.454 104 L N 4.017 125.042 121.223 -0.331 0.000 2.341 104 L HA 0.761 5.109 4.340 0.014 0.000 0.278 104 L C -1.043 175.702 176.870 -0.209 0.000 1.005 104 L CA -1.148 53.527 54.840 -0.275 0.000 0.818 104 L CB 1.784 43.721 42.059 -0.204 0.000 1.259 104 L HN 0.294 nan 8.230 nan 0.000 0.418 105 V N 1.188 120.983 119.914 -0.199 0.000 2.448 105 V HA 0.695 4.823 4.120 0.014 0.000 0.295 105 V C 0.180 176.213 176.094 -0.101 0.000 1.025 105 V CA -0.387 61.829 62.300 -0.140 0.000 0.859 105 V CB 1.766 33.509 31.823 -0.133 0.000 0.988 105 V HN 0.941 nan 8.190 nan 0.000 0.431 106 T N 0.260 114.772 114.554 -0.070 0.000 2.838 106 T HA 0.507 4.865 4.350 0.014 0.000 0.292 106 T C -0.382 174.293 174.700 -0.042 0.000 1.113 106 T CA -0.791 61.278 62.100 -0.052 0.000 1.008 106 T CB 1.523 70.395 68.868 0.007 0.000 1.259 106 T HN 0.558 nan 8.240 nan 0.000 0.520 107 H N 0.335 119.421 119.070 0.028 0.000 2.897 107 H HA 0.257 4.821 4.556 0.013 0.000 0.347 107 H C -0.134 175.210 175.328 0.026 0.000 1.068 107 H CA -0.152 55.913 56.048 0.028 0.000 1.426 107 H CB 0.884 30.661 29.762 0.025 0.000 1.410 107 H HN 0.475 nan 8.280 nan 0.000 0.597 108 L N 4.205 125.527 121.223 0.164 0.000 2.290 108 L HA 0.160 4.508 4.340 0.014 0.000 0.284 108 L C -0.406 176.520 176.870 0.094 0.000 1.078 108 L CA -0.159 54.744 54.840 0.104 0.000 0.815 108 L CB 0.377 42.491 42.059 0.093 0.000 1.162 108 L HN 0.433 nan 8.230 nan 0.000 0.435 109 M N 3.395 123.035 119.600 0.066 0.000 2.478 109 M HA 0.372 4.860 4.480 0.014 0.000 0.327 109 M C 1.194 177.515 176.300 0.034 0.000 1.187 109 M CA -0.246 55.080 55.300 0.042 0.000 1.022 109 M CB 1.026 33.644 32.600 0.029 0.000 1.629 109 M HN 0.718 nan 8.290 nan 0.000 0.461 110 G N 1.318 110.134 108.800 0.026 0.000 2.424 110 G HA2 0.313 4.281 3.960 0.014 0.000 0.214 110 G HA3 0.313 4.281 3.960 0.014 0.000 0.214 110 G C 0.128 175.040 174.900 0.019 0.000 1.202 110 G CA 0.883 45.998 45.100 0.026 0.000 0.793 110 G HN 0.837 nan 8.290 nan 0.000 0.534 111 A N -0.373 122.455 122.820 0.012 0.000 2.612 111 A HA 0.556 4.885 4.320 0.014 0.000 0.293 111 A C -1.690 175.891 177.584 -0.006 0.000 1.075 111 A CA -0.172 51.868 52.037 0.006 0.000 0.680 111 A CB 1.043 20.050 19.000 0.011 0.000 1.279 111 A HN 0.332 nan 8.150 nan 0.000 0.411 112 D N 0.196 120.587 120.400 -0.015 0.000 2.312 112 D HA 0.372 5.021 4.640 0.014 0.000 0.248 112 D C 0.927 177.205 176.300 -0.038 0.000 1.086 112 D CA -0.636 53.343 54.000 -0.034 0.000 0.948 112 D CB 0.706 41.480 40.800 -0.044 0.000 1.162 112 D HN 0.317 nan 8.370 nan 0.000 0.446 113 L N 1.425 122.612 121.223 -0.060 0.000 2.051 113 L HA -0.233 4.115 4.340 0.014 0.000 0.214 113 L C 1.896 178.736 176.870 -0.051 0.000 1.076 113 L CA 1.942 56.744 54.840 -0.062 0.000 0.758 113 L CB -0.996 41.003 42.059 -0.100 0.000 0.890 113 L HN 0.714 nan 8.230 nan 0.000 0.433 114 N N -0.018 118.646 118.700 -0.061 0.000 2.069 114 N HA -0.257 4.491 4.740 0.014 0.000 0.191 114 N C 1.506 177.011 175.510 -0.008 0.000 1.031 114 N CA 2.203 55.231 53.050 -0.037 0.000 0.852 114 N CB -0.374 38.084 38.487 -0.050 0.000 1.018 114 N HN 0.577 nan 8.380 nan 0.000 0.423 115 N N -0.333 118.361 118.700 -0.010 0.000 2.550 115 N HA 0.087 4.835 4.740 0.014 0.000 0.186 115 N C 1.483 176.999 175.510 0.010 0.000 1.110 115 N CA 0.190 53.242 53.050 0.004 0.000 0.912 115 N CB 0.347 38.835 38.487 0.002 0.000 0.968 115 N HN 0.358 nan 8.380 nan 0.000 0.448 116 I N -0.711 119.862 120.570 0.006 0.000 2.947 116 I HA -0.036 4.142 4.170 0.014 0.000 0.263 116 I C 1.169 177.298 176.117 0.020 0.000 1.130 116 I CA 0.588 61.898 61.300 0.017 0.000 1.448 116 I CB 0.474 38.486 38.000 0.021 0.000 1.222 116 I HN 0.007 nan 8.210 nan 0.000 0.453 117 V N -0.838 119.079 119.914 0.006 0.000 3.085 117 V HA 0.217 4.345 4.120 0.014 0.000 0.345 117 V C 0.543 176.641 176.094 0.006 0.000 1.397 117 V CA -0.664 61.638 62.300 0.002 0.000 1.165 117 V CB -0.973 30.831 31.823 -0.033 0.000 1.153 117 V HN 0.253 nan 8.190 nan 0.000 0.495 118 K N -0.330 120.081 120.400 0.018 0.000 2.436 118 K HA 0.233 4.562 4.320 0.014 0.000 0.275 118 K C 0.534 177.153 176.600 0.032 0.000 0.999 118 K CA 0.412 56.720 56.287 0.034 0.000 0.980 118 K CB 0.378 32.908 32.500 0.049 0.000 0.919 118 K HN 0.334 nan 8.250 nan 0.000 0.484 119 C N 0.232 119.552 119.300 0.033 0.000 4.358 119 C HA -0.126 4.343 4.460 0.014 0.000 0.287 119 C C -0.174 174.826 174.990 0.016 0.000 1.414 119 C CA 1.056 60.089 59.018 0.024 0.000 1.949 119 C CB -3.046 24.713 27.740 0.031 0.000 1.274 119 C HN 0.953 nan 8.230 nan 0.000 0.793 120 Q N 0.447 120.254 119.800 0.012 0.000 2.356 120 Q HA 0.577 4.925 4.340 0.014 0.000 0.270 120 Q C -0.505 175.494 176.000 -0.000 0.000 1.058 120 Q CA -0.292 55.517 55.803 0.010 0.000 0.802 120 Q CB 0.991 29.739 28.738 0.017 0.000 1.303 120 Q HN 0.438 nan 8.270 nan 0.000 0.444 121 K N 3.582 123.986 120.400 0.006 0.000 2.258 121 K HA 0.392 4.721 4.320 0.014 0.000 0.284 121 K C -0.975 175.632 176.600 0.012 0.000 1.051 121 K CA -0.437 55.853 56.287 0.005 0.000 0.923 121 K CB 0.433 32.942 32.500 0.014 0.000 1.046 121 K HN 0.509 nan 8.250 nan 0.000 0.474 122 L N 2.805 124.022 121.223 -0.010 0.000 2.375 122 L HA 0.307 4.655 4.340 0.014 0.000 0.268 122 L C 0.691 177.601 176.870 0.066 0.000 1.058 122 L CA -0.369 54.472 54.840 0.001 0.000 0.803 122 L CB 1.308 43.246 42.059 -0.201 0.000 1.212 122 L HN 0.790 nan 8.230 nan 0.000 0.451 123 T N -3.134 111.508 114.554 0.146 0.000 2.856 123 T HA 0.047 4.406 4.350 0.014 0.000 0.306 123 T C 0.817 175.608 174.700 0.153 0.000 1.062 123 T CA -0.200 61.982 62.100 0.137 0.000 1.083 123 T CB 0.506 69.458 68.868 0.141 0.000 0.984 123 T HN 0.672 nan 8.240 nan 0.000 0.542 124 D N 0.294 120.774 120.400 0.132 0.000 2.123 124 D HA -0.158 4.491 4.640 0.014 0.000 0.196 124 D C 1.656 178.055 176.300 0.165 0.000 0.992 124 D CA 1.497 55.593 54.000 0.160 0.000 0.833 124 D CB -0.281 40.610 40.800 0.152 0.000 0.954 124 D HN 0.784 nan 8.370 nan 0.000 0.455 125 D N -1.155 119.332 120.400 0.145 0.000 2.144 125 D HA -0.206 4.442 4.640 0.014 0.000 0.199 125 D C 1.870 178.315 176.300 0.242 0.000 0.984 125 D CA 1.253 55.345 54.000 0.153 0.000 0.834 125 D CB -0.364 40.499 40.800 0.105 0.000 0.955 125 D HN 0.499 nan 8.370 nan 0.000 0.465 126 H N -0.983 118.160 119.070 0.122 0.000 2.321 126 H HA -0.069 4.495 4.556 0.014 0.000 0.300 126 H C 2.079 177.498 175.328 0.151 0.000 1.087 126 H CA 1.310 57.444 56.048 0.144 0.000 1.319 126 H CB 0.280 30.103 29.762 0.103 0.000 1.379 126 H HN 0.011 nan 8.280 nan 0.000 0.501 127 V N 0.971 121.015 119.914 0.218 0.000 2.343 127 V HA -0.280 3.849 4.120 0.014 0.000 0.247 127 V C 2.351 178.588 176.094 0.239 0.000 1.051 127 V CA 1.952 64.348 62.300 0.161 0.000 1.036 127 V CB -0.593 31.337 31.823 0.178 0.000 0.654 127 V HN 0.505 nan 8.190 nan 0.000 0.451 128 Q N -1.080 118.838 119.800 0.197 0.000 2.045 128 Q HA -0.260 4.089 4.340 0.014 0.000 0.206 128 Q C 2.185 178.289 176.000 0.173 0.000 0.991 128 Q CA 2.387 58.256 55.803 0.110 0.000 0.851 128 Q CB -0.350 28.350 28.738 -0.063 0.000 0.911 128 Q HN 0.616 nan 8.270 nan 0.000 0.418 129 F N 1.043 120.890 119.950 -0.171 0.000 2.069 129 F HA -0.208 4.327 4.527 0.013 0.000 0.298 129 F C 1.806 177.527 175.800 -0.131 0.000 1.113 129 F CA 1.391 59.133 58.000 -0.430 0.000 1.214 129 F CB -0.467 38.370 39.000 -0.271 0.000 0.978 129 F HN -0.007 nan 8.300 nan 0.000 0.474 130 L N -0.364 120.796 121.223 -0.105 0.000 1.994 130 L HA -0.267 4.082 4.340 0.014 0.000 0.208 130 L C 2.517 179.286 176.870 -0.168 0.000 1.071 130 L CA 0.946 55.660 54.840 -0.210 0.000 0.745 130 L CB -0.807 41.204 42.059 -0.081 0.000 0.892 130 L HN 0.118 nan 8.230 nan 0.000 0.431 131 I N -0.786 119.778 120.570 -0.010 0.000 2.226 131 I HA -0.326 3.853 4.170 0.014 0.000 0.245 131 I C 2.541 178.566 176.117 -0.153 0.000 1.100 131 I CA 1.606 62.917 61.300 0.018 0.000 1.374 131 I CB -1.242 36.916 38.000 0.264 0.000 1.057 131 I HN 0.281 nan 8.210 nan 0.000 0.413 132 Y N 2.248 122.344 120.300 -0.340 0.000 2.114 132 Y HA -0.297 4.260 4.550 0.013 0.000 0.282 132 Y C 2.706 178.344 175.900 -0.438 0.000 1.165 132 Y CA 1.974 59.664 58.100 -0.683 0.000 1.148 132 Y CB -0.410 37.733 38.460 -0.530 0.000 0.972 132 Y HN 0.252 nan 8.280 nan 0.000 0.504 133 Q N -0.100 119.430 119.800 -0.451 0.000 2.119 133 Q HA -0.147 4.201 4.340 0.014 0.000 0.201 133 Q C 2.355 178.123 176.000 -0.386 0.000 0.972 133 Q CA 1.922 57.456 55.803 -0.448 0.000 0.847 133 Q CB -0.158 28.325 28.738 -0.425 0.000 0.903 133 Q HN 0.577 nan 8.270 nan 0.000 0.433 134 I N 0.547 120.916 120.570 -0.335 0.000 2.179 134 I HA -0.295 3.884 4.170 0.014 0.000 0.242 134 I C 2.105 178.037 176.117 -0.309 0.000 1.088 134 I CA 1.141 62.271 61.300 -0.284 0.000 1.357 134 I CB -0.221 37.640 38.000 -0.232 0.000 1.051 134 I HN 0.204 nan 8.210 nan 0.000 0.409 135 L N 0.145 121.156 121.223 -0.353 0.000 2.141 135 L HA -0.185 4.164 4.340 0.014 0.000 0.209 135 L C 2.731 179.383 176.870 -0.362 0.000 1.094 135 L CA 1.102 55.740 54.840 -0.337 0.000 0.763 135 L CB -0.510 41.328 42.059 -0.369 0.000 0.908 135 L HN 0.215 nan 8.230 nan 0.000 0.437 136 R N 0.163 120.377 120.500 -0.476 0.000 2.075 136 R HA -0.110 4.239 4.340 0.014 0.000 0.232 136 R C 2.292 178.419 176.300 -0.288 0.000 1.126 136 R CA 1.371 57.254 56.100 -0.361 0.000 0.963 136 R CB -0.422 29.610 30.300 -0.447 0.000 0.858 136 R HN 0.342 nan 8.270 nan 0.000 0.435 137 G N 1.012 109.612 108.800 -0.335 0.000 2.418 137 G HA2 -0.247 3.722 3.960 0.014 0.000 0.217 137 G HA3 -0.247 3.722 3.960 0.014 0.000 0.217 137 G C 1.250 175.958 174.900 -0.320 0.000 1.158 137 G CA 0.448 45.279 45.100 -0.449 0.000 0.771 137 G HN 0.245 nan 8.290 nan 0.000 0.545 138 L N 0.842 121.882 121.223 -0.306 0.000 2.083 138 L HA 0.073 4.422 4.340 0.014 0.000 0.209 138 L C 2.686 179.327 176.870 -0.382 0.000 1.083 138 L CA 2.034 56.633 54.840 -0.401 0.000 0.752 138 L CB -0.485 41.314 42.059 -0.435 0.000 0.899 138 L HN 0.263 nan 8.230 nan 0.000 0.433 139 K N -1.706 118.564 120.400 -0.217 0.000 2.063 139 K HA -0.283 4.045 4.320 0.014 0.000 0.208 139 K C 2.312 178.902 176.600 -0.017 0.000 1.048 139 K CA 1.939 58.183 56.287 -0.072 0.000 0.928 139 K CB -0.437 32.049 32.500 -0.024 0.000 0.713 139 K HN 0.387 nan 8.250 nan 0.000 0.442 140 Y N 1.319 121.504 120.300 -0.193 0.000 2.145 140 Y HA -0.189 4.368 4.550 0.012 0.000 0.286 140 Y C 1.887 177.750 175.900 -0.062 0.000 1.145 140 Y CA 1.756 59.769 58.100 -0.145 0.000 1.148 140 Y CB -0.173 38.049 38.460 -0.396 0.000 0.981 140 Y HN -0.001 nan 8.280 nan 0.000 0.507 141 I N -0.253 120.323 120.570 0.010 0.000 2.127 141 I HA -0.396 3.782 4.170 0.014 0.000 0.241 141 I C 2.307 178.476 176.117 0.087 0.000 1.075 141 I CA 2.027 63.356 61.300 0.049 0.000 1.334 141 I CB -0.649 37.455 38.000 0.173 0.000 1.040 141 I HN 0.362 nan 8.210 nan 0.000 0.405 142 H N -0.164 118.914 119.070 0.013 0.000 2.421 142 H HA -0.140 4.424 4.556 0.013 0.000 0.298 142 H C 2.484 177.808 175.328 -0.006 0.000 1.087 142 H CA 1.210 57.269 56.048 0.019 0.000 1.330 142 H CB 0.004 29.782 29.762 0.027 0.000 1.388 142 H HN 0.404 nan 8.280 nan 0.000 0.526 143 S N 0.558 116.306 115.700 0.081 0.000 2.469 143 S HA -0.046 4.432 4.470 0.014 0.000 0.238 143 S C 2.004 176.601 174.600 -0.005 0.000 0.998 143 S CA 0.658 58.869 58.200 0.018 0.000 0.957 143 S CB 0.048 63.232 63.200 -0.027 0.000 0.764 143 S HN 0.419 nan 8.310 nan 0.000 0.514 144 A N 0.675 123.481 122.820 -0.023 0.000 2.308 144 A HA 0.344 4.673 4.320 0.014 0.000 0.217 144 A C 0.417 178.052 177.584 0.086 0.000 1.216 144 A CA 0.274 52.328 52.037 0.029 0.000 0.864 144 A CB -0.214 18.786 19.000 -0.001 0.000 0.902 144 A HN 0.335 nan 8.150 nan 0.000 0.499 145 D N -1.095 119.352 120.400 0.079 0.000 2.907 145 D HA -0.135 4.513 4.640 0.014 0.000 0.226 145 D C -0.325 176.041 176.300 0.110 0.000 1.141 145 D CA 1.002 55.050 54.000 0.080 0.000 0.779 145 D CB -1.625 39.215 40.800 0.067 0.000 1.095 145 D HN 0.559 nan 8.370 nan 0.000 0.430 146 I N 0.532 121.180 120.570 0.129 0.000 2.441 146 I HA 0.403 4.582 4.170 0.014 0.000 0.295 146 I C 0.616 176.875 176.117 0.238 0.000 0.994 146 I CA -0.829 60.556 61.300 0.142 0.000 1.144 146 I CB 1.701 39.722 38.000 0.035 0.000 1.314 146 I HN -0.156 nan 8.210 nan 0.000 0.445 147 I N 5.148 125.853 120.570 0.226 0.000 2.389 147 I HA 0.176 4.354 4.170 0.014 0.000 0.288 147 I C 1.130 177.420 176.117 0.289 0.000 0.999 147 I CA -0.544 60.913 61.300 0.263 0.000 1.129 147 I CB 1.515 39.630 38.000 0.193 0.000 1.288 147 I HN 0.698 nan 8.210 nan 0.000 0.444 148 H N 6.832 126.031 119.070 0.214 0.000 2.290 148 H HA -0.097 4.467 4.556 0.014 0.000 0.298 148 H C 1.488 176.848 175.328 0.054 0.000 1.087 148 H CA 2.265 58.366 56.048 0.089 0.000 1.291 148 H CB 0.390 30.061 29.762 -0.152 0.000 1.369 148 H HN 0.665 nan 8.280 nan 0.000 0.492 149 R N -0.662 119.978 120.500 0.234 0.000 3.785 149 R HA -0.202 4.146 4.340 0.014 0.000 0.476 149 R C -0.409 175.963 176.300 0.119 0.000 0.905 149 R CA 1.441 57.592 56.100 0.085 0.000 1.412 149 R CB -1.258 29.067 30.300 0.041 0.000 2.077 149 R HN 0.453 nan 8.270 nan 0.000 0.504 150 D N -0.090 120.517 120.400 0.344 0.000 2.865 150 D HA 0.218 4.866 4.640 0.014 0.000 0.347 150 D C -0.493 175.825 176.300 0.030 0.000 1.498 150 D CA -0.231 53.887 54.000 0.196 0.000 0.787 150 D CB 0.409 41.336 40.800 0.212 0.000 1.190 150 D HN 0.138 nan 8.370 nan 0.000 0.445 151 L N 1.313 122.396 121.223 -0.234 0.000 2.499 151 L HA 0.262 4.611 4.340 0.014 0.000 0.273 151 L C 0.268 176.961 176.870 -0.294 0.000 1.195 151 L CA 0.732 55.279 54.840 -0.488 0.000 0.882 151 L CB 0.479 42.278 42.059 -0.432 0.000 1.133 151 L HN 0.014 nan 8.230 nan 0.000 0.483 152 K N 3.581 123.747 120.400 -0.389 0.000 2.575 152 K HA 0.275 4.604 4.320 0.014 0.000 0.279 152 K C -2.146 174.150 176.600 -0.506 0.000 0.969 152 K CA -1.436 54.490 56.287 -0.600 0.000 0.868 152 K CB 1.876 34.100 32.500 -0.461 0.000 1.457 152 K HN 0.049 nan 8.250 nan 0.000 0.426 153 P HA -0.207 nan 4.420 nan 0.000 0.218 153 P C 0.912 178.077 177.300 -0.224 0.000 1.148 153 P CA 1.367 64.269 63.100 -0.330 0.000 0.822 153 P CB 0.170 31.709 31.700 -0.267 0.000 0.784 154 S N -2.387 113.184 115.700 -0.215 0.000 2.603 154 S HA 0.020 4.498 4.470 0.014 0.000 0.229 154 S C 1.320 175.851 174.600 -0.114 0.000 0.972 154 S CA 0.500 58.622 58.200 -0.131 0.000 0.935 154 S CB -0.880 62.260 63.200 -0.100 0.000 0.769 154 S HN 0.049 nan 8.310 nan 0.000 0.536 155 N N 0.956 119.565 118.700 -0.152 0.000 2.234 155 N HA 0.385 5.134 4.740 0.014 0.000 0.227 155 N C -0.966 174.455 175.510 -0.148 0.000 1.151 155 N CA 0.044 53.021 53.050 -0.122 0.000 0.865 155 N CB 0.612 39.027 38.487 -0.120 0.000 1.066 155 N HN 0.445 nan 8.380 nan 0.000 0.515 156 L N 0.746 121.879 121.223 -0.150 0.000 2.343 156 L HA 0.677 5.025 4.340 0.014 0.000 0.278 156 L C -0.320 176.491 176.870 -0.098 0.000 0.996 156 L CA -0.859 53.894 54.840 -0.145 0.000 0.831 156 L CB 1.896 43.848 42.059 -0.178 0.000 1.232 156 L HN -0.138 nan 8.230 nan 0.000 0.413 157 A N 3.462 126.238 122.820 -0.074 0.000 2.324 157 A HA 0.874 5.202 4.320 0.014 0.000 0.330 157 A C -0.553 177.002 177.584 -0.047 0.000 1.165 157 A CA -0.564 51.445 52.037 -0.046 0.000 0.813 157 A CB 1.729 20.715 19.000 -0.023 0.000 1.197 157 A HN 0.620 nan 8.150 nan 0.000 0.484 158 V N 1.243 121.140 119.914 -0.028 0.000 2.777 158 V HA 0.616 4.744 4.120 0.014 0.000 0.306 158 V C -0.461 175.639 176.094 0.010 0.000 1.112 158 V CA -0.862 61.427 62.300 -0.018 0.000 0.917 158 V CB 1.229 33.043 31.823 -0.015 0.000 1.018 158 V HN 1.146 nan 8.190 nan 0.000 0.426 159 N N 3.388 122.097 118.700 0.014 0.000 2.332 159 N HA 0.272 5.021 4.740 0.014 0.000 0.282 159 N C 0.749 176.285 175.510 0.044 0.000 1.288 159 N CA 0.468 53.533 53.050 0.026 0.000 0.949 159 N CB 0.157 38.656 38.487 0.020 0.000 1.108 159 N HN 0.689 nan 8.380 nan 0.000 0.542 160 E N -0.788 119.436 120.200 0.040 0.000 2.028 160 E HA -0.111 4.247 4.350 0.014 0.000 0.191 160 E C 0.847 177.477 176.600 0.049 0.000 0.988 160 E CA 1.510 57.933 56.400 0.039 0.000 0.799 160 E CB -0.673 29.044 29.700 0.028 0.000 0.755 160 E HN 0.603 nan 8.360 nan 0.000 0.447 161 D N -0.522 119.913 120.400 0.057 0.000 2.403 161 D HA -0.062 4.586 4.640 0.014 0.000 0.227 161 D C 0.096 176.499 176.300 0.171 0.000 0.995 161 D CA 0.565 54.611 54.000 0.076 0.000 0.928 161 D CB -0.157 40.686 40.800 0.071 0.000 0.887 161 D HN 0.218 nan 8.370 nan 0.000 0.529 162 C N 0.708 120.109 119.300 0.167 0.000 4.550 162 C HA -0.187 4.281 4.460 0.014 0.000 0.282 162 C C 0.076 175.182 174.990 0.195 0.000 1.290 162 C CA -0.426 58.738 59.018 0.243 0.000 1.964 162 C CB -2.408 25.573 27.740 0.401 0.000 1.284 162 C HN 0.323 nan 8.230 nan 0.000 0.758 163 E N 0.452 120.719 120.200 0.112 0.000 2.289 163 E HA 0.522 4.880 4.350 0.014 0.000 0.278 163 E C 0.002 176.557 176.600 -0.076 0.000 1.032 163 E CA 0.035 56.439 56.400 0.007 0.000 0.854 163 E CB 1.033 30.756 29.700 0.038 0.000 1.046 163 E HN 0.615 nan 8.360 nan 0.000 0.409 164 L N 2.803 123.931 121.223 -0.158 0.000 2.346 164 L HA 0.529 4.877 4.340 0.014 0.000 0.274 164 L C -1.179 175.620 176.870 -0.119 0.000 1.007 164 L CA -0.645 54.107 54.840 -0.146 0.000 0.818 164 L CB 1.056 42.991 42.059 -0.207 0.000 1.284 164 L HN 0.407 nan 8.230 nan 0.000 0.424 165 K N 5.276 125.621 120.400 -0.092 0.000 2.371 165 K HA 0.517 4.845 4.320 0.014 0.000 0.251 165 K C -1.234 175.317 176.600 -0.081 0.000 0.934 165 K CA -0.692 55.557 56.287 -0.064 0.000 0.798 165 K CB 2.657 35.144 32.500 -0.022 0.000 1.204 165 K HN 0.538 nan 8.250 nan 0.000 0.427 166 I N 4.504 125.023 120.570 -0.085 0.000 2.395 166 I HA 0.236 4.414 4.170 0.014 0.000 0.289 166 I C -0.030 176.047 176.117 -0.068 0.000 1.023 166 I CA -0.318 60.897 61.300 -0.142 0.000 1.350 166 I CB 0.405 38.282 38.000 -0.204 0.000 1.409 166 I HN 0.291 nan 8.210 nan 0.000 0.507 167 L N 4.027 125.207 121.223 -0.072 0.000 2.230 167 L HA 0.497 4.846 4.340 0.014 0.000 0.255 167 L C -0.533 176.349 176.870 0.020 0.000 1.039 167 L CA -1.099 53.752 54.840 0.017 0.000 0.846 167 L CB 1.062 43.133 42.059 0.021 0.000 1.419 167 L HN 0.534 nan 8.230 nan 0.000 0.435 168 D N 1.088 121.534 120.400 0.076 0.000 2.980 168 D HA -0.197 4.451 4.640 0.014 0.000 0.218 168 D C -0.616 175.629 176.300 -0.091 0.000 1.225 168 D CA 0.927 54.956 54.000 0.049 0.000 0.804 168 D CB -0.879 39.935 40.800 0.023 0.000 0.906 168 D HN 0.113 nan 8.370 nan 0.000 0.396 169 F N 0.957 120.727 119.950 -0.300 0.000 2.496 169 F HA 0.318 4.853 4.527 0.014 0.000 0.344 169 F C 2.255 177.838 175.800 -0.362 0.000 1.155 169 F CA 0.617 58.212 58.000 -0.676 0.000 1.302 169 F CB 0.165 38.920 39.000 -0.407 0.000 1.159 169 F HN 0.228 nan 8.300 nan 0.000 0.595 175 T N 2.970 117.639 114.554 0.191 0.000 2.831 175 T HA -0.037 4.322 4.350 0.014 0.000 0.291 175 T C 1.300 176.077 174.700 0.128 0.000 0.981 175 T CA 0.926 63.102 62.100 0.125 0.000 1.174 175 T CB 0.174 69.089 68.868 0.077 0.000 0.929 175 T HN 0.496 nan 8.240 nan 0.000 0.532 176 D N 2.412 122.858 120.400 0.077 0.000 2.182 176 D HA -0.135 4.514 4.640 0.014 0.000 0.201 176 D C 1.881 178.210 176.300 0.049 0.000 0.986 176 D CA 1.299 55.333 54.000 0.057 0.000 0.847 176 D CB -0.167 40.653 40.800 0.034 0.000 0.942 176 D HN 0.858 nan 8.370 nan 0.000 0.467 177 D N 0.614 121.040 120.400 0.043 0.000 2.117 177 D HA -0.165 4.484 4.640 0.014 0.000 0.198 177 D C 2.117 178.436 176.300 0.032 0.000 0.982 177 D CA 1.276 55.296 54.000 0.033 0.000 0.828 177 D CB -0.216 40.600 40.800 0.026 0.000 0.967 177 D HN 0.548 nan 8.370 nan 0.000 0.464 178 E N -0.468 119.761 120.200 0.048 0.000 2.478 178 E HA -0.126 4.232 4.350 0.014 0.000 0.198 178 E C 1.181 177.753 176.600 -0.047 0.000 1.046 178 E CA 0.376 56.794 56.400 0.031 0.000 0.870 178 E CB -0.138 29.629 29.700 0.112 0.000 0.818 178 E HN 0.383 nan 8.360 nan 0.000 0.527 179 M N 1.346 120.923 119.600 -0.038 0.000 2.383 179 M HA 0.152 4.641 4.480 0.014 0.000 0.247 179 M C 0.020 176.335 176.300 0.025 0.000 1.117 179 M CA 0.373 55.620 55.300 -0.088 0.000 0.995 179 M CB 0.728 33.289 32.600 -0.064 0.000 1.480 179 M HN -0.122 nan 8.290 nan 0.000 0.485 180 T N 0.861 115.444 114.554 0.048 0.000 2.837 180 T HA 0.602 4.961 4.350 0.014 0.000 0.285 180 T C 0.733 175.473 174.700 0.066 0.000 0.984 180 T CA 0.482 62.640 62.100 0.097 0.000 1.049 180 T CB 1.686 70.593 68.868 0.066 0.000 0.947 180 T HN 0.645 nan 8.240 nan 0.000 0.472 181 G N 1.933 110.804 108.800 0.118 0.000 2.553 181 G HA2 -0.256 3.712 3.960 0.014 0.000 0.242 181 G HA3 -0.256 3.712 3.960 0.014 0.000 0.242 181 G C -0.567 174.453 174.900 0.200 0.000 1.277 181 G CA -0.441 44.750 45.100 0.150 0.000 0.910 181 G HN 0.765 nan 8.290 nan 0.000 0.576 182 Y N 1.768 122.148 120.300 0.133 0.000 2.532 182 Y HA 0.449 5.008 4.550 0.014 0.000 0.337 182 Y C 0.934 176.876 175.900 0.068 0.000 1.274 182 Y CA 0.125 58.398 58.100 0.289 0.000 1.817 182 Y CB -0.311 38.317 38.460 0.279 0.000 1.769 182 Y HN 1.049 nan 8.280 nan 0.000 0.447 183 V N 0.968 120.570 119.914 -0.521 0.000 2.709 183 V HA 0.734 4.862 4.120 0.014 0.000 0.308 183 V C 0.563 175.513 176.094 -1.907 0.000 1.062 183 V CA -0.400 61.310 62.300 -0.983 0.000 0.901 183 V CB 1.171 32.718 31.823 -0.460 0.000 1.003 183 V HN 0.471 nan 8.190 nan 0.000 0.425 184 A N 2.634 124.406 122.820 -1.746 0.000 2.178 184 A HA -0.025 4.304 4.320 0.014 0.000 0.218 184 A C 1.976 179.296 177.584 -0.440 0.000 1.157 184 A CA 2.002 53.368 52.037 -1.119 0.000 0.689 184 A CB -0.873 17.909 19.000 -0.364 0.000 0.787 184 A HN 1.474 nan 8.150 nan 0.000 0.465 185 T N -2.942 111.334 114.554 -0.463 0.000 3.007 185 T HA -0.076 4.282 4.350 0.014 0.000 0.270 185 T C 1.705 176.233 174.700 -0.285 0.000 1.107 185 T CA 1.350 63.272 62.100 -0.296 0.000 1.118 185 T CB -0.108 68.571 68.868 -0.315 0.000 0.889 185 T HN 0.536 nan 8.240 nan 0.000 0.506 186 R N -1.418 118.871 120.500 -0.352 0.000 2.394 186 R HA 0.154 4.502 4.340 0.014 0.000 0.220 186 R C 1.248 177.527 176.300 -0.035 0.000 0.887 186 R CA -0.231 55.726 56.100 -0.238 0.000 1.034 186 R CB 0.200 30.296 30.300 -0.340 0.000 1.179 186 R HN 0.335 nan 8.270 nan 0.000 0.561 187 W N 0.268 121.485 121.300 -0.138 0.000 2.387 187 W HA -0.115 4.553 4.660 0.014 0.000 0.272 187 W C 0.568 176.882 176.519 -0.343 0.000 1.224 187 W CA 0.670 57.843 57.345 -0.288 0.000 1.210 187 W CB -0.506 28.643 29.460 -0.518 0.000 1.125 187 W HN 0.160 nan 8.180 nan 0.000 0.572 188 Y N -0.515 119.929 120.300 0.240 0.000 2.507 188 Y HA 0.261 4.820 4.550 0.014 0.000 0.254 188 Y C 1.154 177.201 175.900 0.245 0.000 1.171 188 Y CA -0.545 57.690 58.100 0.224 0.000 1.238 188 Y CB -0.325 38.194 38.460 0.099 0.000 1.148 188 Y HN -0.407 nan 8.280 nan 0.000 0.525 189 R N 1.337 121.972 120.500 0.226 0.000 2.357 189 R HA 0.543 4.891 4.340 0.014 0.000 0.296 189 R C 0.233 176.465 176.300 -0.113 0.000 1.052 189 R CA -0.330 55.800 56.100 0.051 0.000 0.988 189 R CB 0.986 31.226 30.300 -0.100 0.000 1.025 189 R HN 0.177 nan 8.270 nan 0.000 0.469 190 A N 5.202 127.844 122.820 -0.297 0.000 2.462 190 A HA 0.163 4.492 4.320 0.014 0.000 0.243 190 A C -1.114 175.975 177.584 -0.825 0.000 1.076 190 A CA -1.084 50.419 52.037 -0.891 0.000 0.773 190 A CB 0.059 18.756 19.000 -0.505 0.000 1.010 190 A HN 0.502 nan 8.150 nan 0.000 0.493 191 P HA -0.256 nan 4.420 nan 0.000 0.216 191 P C 1.072 177.698 177.300 -1.122 0.000 1.153 191 P CA 1.759 64.251 63.100 -1.013 0.000 0.858 191 P CB 0.032 31.095 31.700 -1.062 0.000 0.789 192 E N 0.255 119.964 120.200 -0.818 0.000 2.265 192 E HA -0.157 4.202 4.350 0.014 0.000 0.196 192 E C 2.130 178.569 176.600 -0.268 0.000 0.996 192 E CA 0.835 56.977 56.400 -0.431 0.000 0.832 192 E CB -1.074 28.673 29.700 0.078 0.000 0.756 192 E HN 0.343 nan 8.360 nan 0.000 0.491 193 I N -0.184 120.194 120.570 -0.320 0.000 2.867 193 I HA -0.010 4.168 4.170 0.014 0.000 0.265 193 I C 2.613 178.598 176.117 -0.220 0.000 1.162 193 I CA 0.231 61.398 61.300 -0.222 0.000 1.471 193 I CB 0.055 37.801 38.000 -0.423 0.000 1.123 193 I HN 0.042 nan 8.210 nan 0.000 0.440 194 M N 0.390 119.796 119.600 -0.323 0.000 2.229 194 M HA -0.132 4.357 4.480 0.014 0.000 0.264 194 M C 0.911 177.127 176.300 -0.140 0.000 1.063 194 M CA 1.878 57.029 55.300 -0.248 0.000 1.114 194 M CB 0.131 32.533 32.600 -0.330 0.000 1.387 194 M HN 0.208 nan 8.290 nan 0.000 0.420 195 L N 0.574 121.619 121.223 -0.296 0.000 2.910 195 L HA 0.216 4.565 4.340 0.014 0.000 0.252 195 L C -0.165 176.670 176.870 -0.058 0.000 1.195 195 L CA -0.397 54.336 54.840 -0.178 0.000 1.003 195 L CB -0.114 41.762 42.059 -0.306 0.000 1.328 195 L HN 0.348 nan 8.230 nan 0.000 0.540 196 N N -0.627 118.050 118.700 -0.038 0.000 2.725 196 N HA -0.247 4.501 4.740 0.014 0.000 0.251 196 N C 0.423 176.070 175.510 0.228 0.000 1.031 196 N CA 0.681 53.791 53.050 0.101 0.000 0.720 196 N CB -1.169 37.381 38.487 0.105 0.000 0.930 196 N HN 0.474 nan 8.380 nan 0.000 0.543 197 W N 0.021 121.351 121.300 0.050 0.000 2.425 197 W HA 0.090 4.758 4.660 0.014 0.000 0.277 197 W C 1.769 178.316 176.519 0.047 0.000 1.231 197 W CA 0.907 58.275 57.345 0.037 0.000 1.248 197 W CB -0.291 29.177 29.460 0.014 0.000 1.117 197 W HN 0.464 nan 8.180 nan 0.000 0.568 198 M N -3.395 116.385 119.600 0.299 0.000 3.493 198 M HA 0.228 4.717 4.480 0.014 0.000 0.300 198 M C -1.155 175.254 176.300 0.182 0.000 1.288 198 M CA -0.990 54.434 55.300 0.206 0.000 0.867 198 M CB 1.658 34.374 32.600 0.193 0.000 1.735 198 M HN -0.269 nan 8.290 nan 0.000 0.518 199 H N 1.928 120.995 119.070 -0.004 0.000 2.899 199 H HA 0.462 5.026 4.556 0.014 0.000 0.303 199 H C -1.540 173.736 175.328 -0.087 0.000 1.042 199 H CA 0.440 56.401 56.048 -0.146 0.000 1.479 199 H CB 0.082 29.774 29.762 -0.116 0.000 1.493 199 H HN 0.497 nan 8.280 nan 0.000 0.534 200 Y N 3.307 123.500 120.300 -0.178 0.000 2.432 200 Y HA 0.358 4.916 4.550 0.014 0.000 0.322 200 Y C 0.312 176.076 175.900 -0.227 0.000 1.246 200 Y CA -1.437 56.576 58.100 -0.146 0.000 1.268 200 Y CB 0.497 38.906 38.460 -0.085 0.000 1.276 200 Y HN 0.678 nan 8.280 nan 0.000 0.499 201 N N 0.460 119.237 118.700 0.129 0.000 2.725 201 N HA 0.105 4.854 4.740 0.014 0.000 0.312 201 N C 0.385 175.919 175.510 0.039 0.000 1.295 201 N CA -0.433 52.634 53.050 0.029 0.000 0.914 201 N CB 0.681 39.165 38.487 -0.005 0.000 1.177 201 N HN 0.942 nan 8.380 nan 0.000 0.601 202 Q N -1.282 118.455 119.800 -0.104 0.000 2.369 202 Q HA -0.055 4.293 4.340 0.014 0.000 0.206 202 Q C 0.813 176.709 176.000 -0.174 0.000 0.963 202 Q CA 1.593 57.219 55.803 -0.294 0.000 0.894 202 Q CB -0.745 27.494 28.738 -0.832 0.000 0.965 202 Q HN 0.775 nan 8.270 nan 0.000 0.475 203 T N -2.143 112.386 114.554 -0.041 0.000 3.163 203 T HA 0.038 4.397 4.350 0.014 0.000 0.260 203 T C 1.595 176.370 174.700 0.125 0.000 1.156 203 T CA 0.470 62.614 62.100 0.074 0.000 1.072 203 T CB 0.234 69.158 68.868 0.094 0.000 0.937 203 T HN 0.157 nan 8.240 nan 0.000 0.528 204 V N 1.722 121.680 119.914 0.074 0.000 2.515 204 V HA -0.140 3.988 4.120 0.014 0.000 0.250 204 V C 2.023 178.196 176.094 0.131 0.000 1.058 204 V CA 1.969 64.296 62.300 0.046 0.000 1.064 204 V CB -0.467 31.280 31.823 -0.126 0.000 0.675 204 V HN 0.405 nan 8.190 nan 0.000 0.461 205 D N -0.066 120.424 120.400 0.151 0.000 2.178 205 D HA -0.087 4.562 4.640 0.014 0.000 0.202 205 D C 2.085 178.474 176.300 0.150 0.000 0.974 205 D CA 1.107 55.204 54.000 0.162 0.000 0.841 205 D CB -0.051 40.910 40.800 0.270 0.000 0.953 205 D HN 0.369 nan 8.370 nan 0.000 0.478 206 I N 0.418 121.103 120.570 0.191 0.000 2.252 206 I HA -0.202 3.976 4.170 0.014 0.000 0.245 206 I C 2.374 178.583 176.117 0.153 0.000 1.102 206 I CA 0.627 62.015 61.300 0.146 0.000 1.385 206 I CB -1.044 37.048 38.000 0.154 0.000 1.064 206 I HN 0.274 nan 8.210 nan 0.000 0.414 207 W N 2.165 123.500 121.300 0.057 0.000 2.335 207 W HA -0.246 4.422 4.660 0.013 0.000 0.311 207 W C 2.506 179.076 176.519 0.086 0.000 1.213 207 W CA 1.889 59.279 57.345 0.075 0.000 1.274 207 W CB -0.330 29.163 29.460 0.056 0.000 1.148 207 W HN 0.096 nan 8.180 nan 0.000 0.498 208 S N 0.820 116.690 115.700 0.283 0.000 2.359 208 S HA -0.206 4.273 4.470 0.014 0.000 0.224 208 S C 1.861 176.493 174.600 0.053 0.000 1.035 208 S CA 1.850 60.167 58.200 0.195 0.000 1.018 208 S CB -0.828 62.449 63.200 0.129 0.000 0.876 208 S HN 0.140 nan 8.310 nan 0.000 0.448 209 V N 1.681 121.596 119.914 0.001 0.000 2.332 209 V HA -0.174 3.955 4.120 0.014 0.000 0.248 209 V C 2.611 178.655 176.094 -0.083 0.000 1.055 209 V CA 1.942 64.213 62.300 -0.049 0.000 1.038 209 V CB -1.525 30.270 31.823 -0.047 0.000 0.651 209 V HN 0.600 nan 8.190 nan 0.000 0.450 210 G N -1.298 107.419 108.800 -0.138 0.000 2.418 210 G HA2 -0.263 3.706 3.960 0.014 0.000 0.217 210 G HA3 -0.263 3.706 3.960 0.014 0.000 0.217 210 G C 1.724 176.468 174.900 -0.259 0.000 1.158 210 G CA 1.289 46.251 45.100 -0.231 0.000 0.771 210 G HN 0.541 nan 8.290 nan 0.000 0.545 211 C N 0.186 119.347 119.300 -0.232 0.000 2.429 211 C HA 0.065 4.534 4.460 0.014 0.000 0.277 211 C C 2.827 177.806 174.990 -0.019 0.000 1.262 211 C CA 0.436 59.350 59.018 -0.173 0.000 1.733 211 C CB -0.943 26.789 27.740 -0.014 0.000 2.010 211 C HN 0.473 nan 8.230 nan 0.000 0.483 212 I N 0.284 120.896 120.570 0.070 0.000 2.202 212 I HA -0.273 3.905 4.170 0.014 0.000 0.242 212 I C 2.667 178.760 176.117 -0.041 0.000 1.091 212 I CA 1.682 63.014 61.300 0.054 0.000 1.368 212 I CB -0.440 37.538 38.000 -0.037 0.000 1.058 212 I HN 0.349 nan 8.210 nan 0.000 0.410 213 M N 0.624 120.171 119.600 -0.089 0.000 2.080 213 M HA -0.270 4.219 4.480 0.014 0.000 0.260 213 M C 2.404 178.598 176.300 -0.176 0.000 1.068 213 M CA 2.347 57.577 55.300 -0.118 0.000 1.109 213 M CB -0.161 32.353 32.600 -0.144 0.000 1.342 213 M HN 0.294 nan 8.290 nan 0.000 0.405 214 A N -0.211 122.461 122.820 -0.246 0.000 1.908 214 A HA -0.257 4.071 4.320 0.014 0.000 0.218 214 A C 1.929 179.459 177.584 -0.091 0.000 1.181 214 A CA 2.125 54.005 52.037 -0.262 0.000 0.627 214 A CB -0.952 17.907 19.000 -0.236 0.000 0.818 214 A HN 0.727 nan 8.150 nan 0.000 0.445 215 E N -0.200 119.955 120.200 -0.074 0.000 2.110 215 E HA -0.134 4.225 4.350 0.014 0.000 0.193 215 E C 1.858 178.441 176.600 -0.029 0.000 0.988 215 E CA 0.955 57.336 56.400 -0.033 0.000 0.804 215 E CB -0.194 29.525 29.700 0.032 0.000 0.745 215 E HN 0.651 nan 8.360 nan 0.000 0.458 216 L N 0.376 121.571 121.223 -0.047 0.000 2.141 216 L HA -0.142 4.207 4.340 0.014 0.000 0.209 216 L C 2.371 179.214 176.870 -0.045 0.000 1.094 216 L CA 0.601 55.404 54.840 -0.062 0.000 0.763 216 L CB -0.232 41.778 42.059 -0.082 0.000 0.908 216 L HN 0.250 nan 8.230 nan 0.000 0.437 217 L N -0.662 120.536 121.223 -0.042 0.000 2.179 217 L HA -0.096 4.253 4.340 0.014 0.000 0.208 217 L C 2.540 179.422 176.870 0.019 0.000 1.096 217 L CA 1.616 56.448 54.840 -0.014 0.000 0.779 217 L CB -0.439 41.587 42.059 -0.055 0.000 0.922 217 L HN 0.408 nan 8.230 nan 0.000 0.443 218 T N -5.220 109.347 114.554 0.022 0.000 2.990 218 T HA 0.240 4.599 4.350 0.014 0.000 0.250 218 T C 1.487 176.184 174.700 -0.006 0.000 1.041 218 T CA 0.517 62.629 62.100 0.021 0.000 1.010 218 T CB 0.825 69.708 68.868 0.025 0.000 1.003 218 T HN 0.356 nan 8.240 nan 0.000 0.499 219 G N 1.887 110.681 108.800 -0.011 0.000 2.162 219 G HA2 -0.206 3.762 3.960 0.014 0.000 0.260 219 G HA3 -0.206 3.762 3.960 0.014 0.000 0.260 219 G C 0.040 174.928 174.900 -0.020 0.000 0.976 219 G CA -0.070 45.023 45.100 -0.011 0.000 0.655 219 G HN 0.662 nan 8.290 nan 0.000 0.533 220 R N 0.289 120.765 120.500 -0.040 0.000 2.686 220 R HA 0.539 4.887 4.340 0.014 0.000 0.286 220 R C -0.027 176.202 176.300 -0.119 0.000 0.969 220 R CA -0.439 55.615 56.100 -0.076 0.000 0.898 220 R CB 0.885 31.125 30.300 -0.100 0.000 1.183 220 R HN 0.146 nan 8.270 nan 0.000 0.456 221 T N 3.073 117.526 114.554 -0.168 0.000 2.908 221 T HA 0.030 4.388 4.350 0.014 0.000 0.301 221 T C 1.802 176.279 174.700 -0.372 0.000 1.019 221 T CA 0.005 61.937 62.100 -0.279 0.000 1.152 221 T CB 0.663 69.230 68.868 -0.502 0.000 0.966 221 T HN 0.359 nan 8.240 nan 0.000 0.540 222 L N 1.962 122.910 121.223 -0.457 0.000 2.005 222 L HA 0.111 4.460 4.340 0.014 0.000 0.207 222 L C 0.304 176.716 176.870 -0.764 0.000 1.072 222 L CA 1.641 56.064 54.840 -0.694 0.000 0.744 222 L CB 0.055 41.518 42.059 -0.994 0.000 0.895 222 L HN 0.671 nan 8.230 nan 0.000 0.433 223 F N 0.304 120.067 119.950 -0.311 0.000 2.531 223 F HA 0.293 4.828 4.527 0.014 0.000 0.333 223 F C -2.026 173.457 175.800 -0.529 0.000 1.292 223 F CA -1.691 56.141 58.000 -0.280 0.000 1.184 223 F CB 0.479 39.420 39.000 -0.099 0.000 1.426 223 F HN -0.021 nan 8.300 nan 0.000 0.559 224 P HA 0.092 nan 4.420 nan 0.000 0.230 224 P C 0.574 177.578 177.300 -0.494 0.000 1.791 224 P CA 0.307 62.592 63.100 -1.359 0.000 1.020 224 P CB 0.210 31.259 31.700 -1.085 0.000 1.977 225 G N 1.435 110.134 108.800 -0.169 0.000 2.491 225 G HA2 0.169 4.137 3.960 0.014 0.000 0.242 225 G HA3 0.169 4.137 3.960 0.014 0.000 0.242 225 G C 1.193 176.327 174.900 0.390 0.000 1.266 225 G CA -0.172 45.018 45.100 0.149 0.000 0.844 225 G HN 0.337 nan 8.290 nan 0.000 0.571 226 T N -1.778 112.980 114.554 0.341 0.000 3.085 226 T HA 0.186 4.545 4.350 0.014 0.000 0.263 226 T C 0.386 175.253 174.700 0.277 0.000 1.127 226 T CA 0.834 63.166 62.100 0.385 0.000 1.103 226 T CB -0.360 68.634 68.868 0.211 0.000 0.921 226 T HN 0.801 nan 8.240 nan 0.000 0.510 227 D N -1.949 118.587 120.400 0.227 0.000 2.764 227 D HA 0.211 4.860 4.640 0.014 0.000 0.293 227 D C 0.004 176.420 176.300 0.194 0.000 1.287 227 D CA -0.858 53.266 54.000 0.207 0.000 0.768 227 D CB 0.095 40.994 40.800 0.165 0.000 1.288 227 D HN -0.104 nan 8.370 nan 0.000 0.426 228 H N -0.348 118.738 119.070 0.025 0.000 2.319 228 H HA -0.061 4.503 4.556 0.014 0.000 0.297 228 H C 1.615 176.943 175.328 0.000 0.000 1.097 228 H CA 1.949 57.992 56.048 -0.008 0.000 1.285 228 H CB -0.122 29.613 29.762 -0.045 0.000 1.368 228 H HN 0.357 nan 8.280 nan 0.000 0.495 229 I N 0.189 120.848 120.570 0.147 0.000 2.353 229 I HA -0.163 4.016 4.170 0.014 0.000 0.248 229 I C 2.066 178.251 176.117 0.114 0.000 1.119 229 I CA 1.273 62.641 61.300 0.114 0.000 1.417 229 I CB -0.960 37.075 38.000 0.060 0.000 1.078 229 I HN 0.271 nan 8.210 nan 0.000 0.421 230 D N 0.658 121.121 120.400 0.105 0.000 2.117 230 D HA -0.261 4.387 4.640 0.014 0.000 0.197 230 D C 2.252 178.597 176.300 0.075 0.000 0.987 230 D CA 1.338 55.393 54.000 0.093 0.000 0.829 230 D CB 0.048 40.910 40.800 0.104 0.000 0.961 230 D HN 0.299 nan 8.370 nan 0.000 0.460 231 Q N -0.732 119.111 119.800 0.072 0.000 2.084 231 Q HA -0.157 4.191 4.340 0.014 0.000 0.202 231 Q C 2.181 178.153 176.000 -0.047 0.000 0.978 231 Q CA 1.093 56.912 55.803 0.027 0.000 0.844 231 Q CB -0.214 28.539 28.738 0.026 0.000 0.898 231 Q HN 0.374 nan 8.270 nan 0.000 0.426 232 L N 1.006 122.216 121.223 -0.021 0.000 2.079 232 L HA -0.189 4.159 4.340 0.014 0.000 0.210 232 L C 1.832 178.699 176.870 -0.005 0.000 1.081 232 L CA 1.874 56.694 54.840 -0.034 0.000 0.752 232 L CB -0.234 41.870 42.059 0.074 0.000 0.896 232 L HN 0.064 nan 8.230 nan 0.000 0.433 233 K N -0.749 119.675 120.400 0.040 0.000 2.057 233 K HA -0.126 4.203 4.320 0.014 0.000 0.207 233 K C 2.067 178.680 176.600 0.022 0.000 1.049 233 K CA 1.632 57.944 56.287 0.043 0.000 0.931 233 K CB -0.312 32.225 32.500 0.061 0.000 0.714 233 K HN 0.341 nan 8.250 nan 0.000 0.440 234 L N 0.766 121.999 121.223 0.017 0.000 2.046 234 L HA -0.203 4.145 4.340 0.014 0.000 0.208 234 L C 2.352 179.229 176.870 0.012 0.000 1.077 234 L CA 1.215 56.093 54.840 0.063 0.000 0.747 234 L CB -0.450 41.691 42.059 0.136 0.000 0.896 234 L HN 0.193 nan 8.230 nan 0.000 0.432 235 I N -0.276 120.132 120.570 -0.270 0.000 2.163 235 I HA -0.309 3.869 4.170 0.014 0.000 0.240 235 I C 2.422 178.504 176.117 -0.059 0.000 1.081 235 I CA 1.350 62.353 61.300 -0.495 0.000 1.353 235 I CB -0.240 37.419 38.000 -0.567 0.000 1.054 235 I HN 0.208 nan 8.210 nan 0.000 0.407 236 L N 0.260 121.478 121.223 -0.009 0.000 2.131 236 L HA -0.198 4.151 4.340 0.014 0.000 0.210 236 L C 2.721 179.637 176.870 0.077 0.000 1.092 236 L CA 1.119 55.995 54.840 0.061 0.000 0.759 236 L CB -0.666 41.425 42.059 0.054 0.000 0.903 236 L HN 0.274 nan 8.230 nan 0.000 0.435 237 R N 0.472 121.011 120.500 0.065 0.000 2.120 237 R HA -0.204 4.145 4.340 0.014 0.000 0.234 237 R C 2.252 178.609 176.300 0.095 0.000 1.123 237 R CA 1.412 57.552 56.100 0.067 0.000 0.975 237 R CB -0.069 30.262 30.300 0.051 0.000 0.866 237 R HN 0.247 nan 8.270 nan 0.000 0.446 238 L N 0.121 121.430 121.223 0.143 0.000 2.145 238 L HA -0.015 4.333 4.340 0.014 0.000 0.201 238 L C 1.947 178.988 176.870 0.286 0.000 1.075 238 L CA 1.233 56.178 54.840 0.175 0.000 0.773 238 L CB 0.179 42.374 42.059 0.226 0.000 0.936 238 L HN 0.124 nan 8.230 nan 0.000 0.451 239 V N -2.234 117.859 119.914 0.299 0.000 3.608 239 V HA 0.574 4.703 4.120 0.014 0.000 0.269 239 V C 0.918 177.138 176.094 0.210 0.000 1.245 239 V CA 0.159 62.655 62.300 0.327 0.000 1.138 239 V CB -1.220 30.835 31.823 0.388 0.000 0.841 239 V HN 0.625 nan 8.190 nan 0.000 0.451 240 G N 1.005 109.900 108.800 0.157 0.000 2.692 240 G HA2 -0.018 3.950 3.960 0.014 0.000 0.686 240 G HA3 -0.018 3.950 3.960 0.014 0.000 0.686 240 G C -0.278 174.673 174.900 0.085 0.000 1.243 240 G CA -0.335 44.828 45.100 0.105 0.000 0.782 240 G HN 1.274 nan 8.290 nan 0.000 0.625 241 T N 0.671 115.255 114.554 0.050 0.000 2.898 241 T HA 0.642 5.001 4.350 0.014 0.000 0.301 241 T C -1.518 173.191 174.700 0.016 0.000 1.049 241 T CA -0.495 61.621 62.100 0.027 0.000 1.095 241 T CB 1.480 70.344 68.868 -0.005 0.000 0.976 241 T HN 0.735 nan 8.240 nan 0.000 0.539 242 P HA 0.257 nan 4.420 nan 0.000 0.268 242 P C 0.432 177.704 177.300 -0.047 0.000 1.205 242 P CA -0.181 62.897 63.100 -0.037 0.000 0.771 242 P CB 0.384 32.011 31.700 -0.122 0.000 0.858 243 G N 0.773 109.552 108.800 -0.034 0.000 2.535 243 G HA2 0.398 4.367 3.960 0.014 0.000 0.303 243 G HA3 0.398 4.367 3.960 0.014 0.000 0.303 243 G C 1.135 176.005 174.900 -0.050 0.000 1.237 243 G CA -0.108 44.973 45.100 -0.032 0.000 0.986 243 G HN 0.475 nan 8.290 nan 0.000 0.494 244 A N -0.825 121.970 122.820 -0.041 0.000 1.917 244 A HA -0.123 4.205 4.320 0.014 0.000 0.219 244 A C 2.045 179.601 177.584 -0.047 0.000 1.182 244 A CA 2.293 54.302 52.037 -0.046 0.000 0.633 244 A CB -0.694 18.287 19.000 -0.033 0.000 0.819 244 A HN 0.775 nan 8.150 nan 0.000 0.448 245 E N -0.859 119.320 120.200 -0.034 0.000 2.038 245 E HA -0.226 4.132 4.350 0.014 0.000 0.195 245 E C 1.952 178.530 176.600 -0.037 0.000 1.000 245 E CA 1.574 57.958 56.400 -0.026 0.000 0.803 245 E CB -0.204 29.489 29.700 -0.012 0.000 0.750 245 E HN 0.519 nan 8.360 nan 0.000 0.448 246 L N 0.731 121.926 121.223 -0.047 0.000 2.109 246 L HA -0.091 4.257 4.340 0.014 0.000 0.207 246 L C 2.116 178.904 176.870 -0.136 0.000 1.086 246 L CA 1.195 55.994 54.840 -0.069 0.000 0.760 246 L CB -0.261 41.763 42.059 -0.060 0.000 0.910 246 L HN 0.186 nan 8.230 nan 0.000 0.437 247 L N -0.304 120.829 121.223 -0.149 0.000 2.013 247 L HA -0.307 4.042 4.340 0.014 0.000 0.212 247 L C 2.594 179.375 176.870 -0.149 0.000 1.073 247 L CA 1.797 56.524 54.840 -0.188 0.000 0.753 247 L CB -0.607 41.365 42.059 -0.145 0.000 0.890 247 L HN 0.276 nan 8.230 nan 0.000 0.432 248 K N -0.001 120.342 120.400 -0.096 0.000 2.211 248 K HA -0.180 4.148 4.320 0.014 0.000 0.204 248 K C 1.847 178.411 176.600 -0.060 0.000 1.047 248 K CA 1.166 57.412 56.287 -0.068 0.000 0.935 248 K CB -0.017 32.456 32.500 -0.044 0.000 0.728 248 K HN 0.344 nan 8.250 nan 0.000 0.452 249 K N 0.413 120.774 120.400 -0.064 0.000 2.459 249 K HA 0.082 4.410 4.320 0.014 0.000 0.193 249 K C 0.342 176.919 176.600 -0.039 0.000 1.030 249 K CA 0.282 56.549 56.287 -0.033 0.000 1.026 249 K CB 0.254 32.749 32.500 -0.008 0.000 0.809 249 K HN 0.100 nan 8.250 nan 0.000 0.504 250 I N 2.189 122.691 120.570 -0.113 0.000 2.278 250 I HA -0.027 4.152 4.170 0.014 0.000 0.296 250 I C 0.855 176.933 176.117 -0.065 0.000 1.121 250 I CA -0.162 61.055 61.300 -0.139 0.000 1.267 250 I CB 1.157 38.919 38.000 -0.396 0.000 1.447 250 I HN 0.082 nan 8.210 nan 0.000 0.509 251 S N 2.717 118.418 115.700 0.002 0.000 2.387 251 S HA -0.166 4.313 4.470 0.014 0.000 0.230 251 S C 1.215 175.822 174.600 0.012 0.000 1.035 251 S CA 0.805 59.011 58.200 0.011 0.000 1.014 251 S CB -0.125 63.094 63.200 0.033 0.000 0.836 251 S HN 0.704 nan 8.310 nan 0.000 0.466 252 S N 1.392 117.112 115.700 0.033 0.000 2.443 252 S HA 0.064 4.542 4.470 0.014 0.000 0.284 252 S C 1.039 175.646 174.600 0.011 0.000 1.206 252 S CA -0.441 57.785 58.200 0.042 0.000 1.074 252 S CB 0.559 63.819 63.200 0.100 0.000 0.963 252 S HN 0.505 nan 8.310 nan 0.000 0.501 253 E N 3.795 124.001 120.200 0.009 0.000 2.153 253 E HA -0.140 4.218 4.350 0.014 0.000 0.194 253 E C 1.780 178.390 176.600 0.015 0.000 0.988 253 E CA 1.543 57.943 56.400 -0.000 0.000 0.811 253 E CB -0.103 29.598 29.700 0.001 0.000 0.746 253 E HN 0.858 nan 8.360 nan 0.000 0.466 254 S N 0.560 116.281 115.700 0.036 0.000 2.357 254 S HA -0.023 4.455 4.470 0.014 0.000 0.221 254 S C 2.275 176.934 174.600 0.098 0.000 1.031 254 S CA 0.728 58.963 58.200 0.058 0.000 0.982 254 S CB -0.325 62.906 63.200 0.051 0.000 0.853 254 S HN 0.371 nan 8.310 nan 0.000 0.458 255 A N 2.483 125.369 122.820 0.110 0.000 1.883 255 A HA -0.085 4.244 4.320 0.014 0.000 0.217 255 A C 2.331 179.949 177.584 0.057 0.000 1.186 255 A CA 1.688 53.830 52.037 0.176 0.000 0.624 255 A CB -0.816 18.330 19.000 0.243 0.000 0.822 255 A HN 0.519 nan 8.150 nan 0.000 0.444 256 R N -0.482 119.984 120.500 -0.058 0.000 2.083 256 R HA -0.176 4.173 4.340 0.014 0.000 0.237 256 R C 2.261 178.517 176.300 -0.073 0.000 1.137 256 R CA 1.678 57.694 56.100 -0.139 0.000 0.951 256 R CB -0.314 29.913 30.300 -0.121 0.000 0.851 256 R HN 0.618 nan 8.270 nan 0.000 0.434 257 N N -0.248 118.447 118.700 -0.009 0.000 2.120 257 N HA -0.226 4.522 4.740 0.014 0.000 0.188 257 N C 1.662 177.199 175.510 0.045 0.000 1.024 257 N CA 1.389 54.446 53.050 0.012 0.000 0.852 257 N CB -0.238 38.270 38.487 0.035 0.000 1.003 257 N HN 0.277 nan 8.380 nan 0.000 0.424 258 Y N 1.696 121.995 120.300 -0.002 0.000 2.145 258 Y HA -0.107 4.451 4.550 0.014 0.000 0.286 258 Y C 2.283 178.192 175.900 0.015 0.000 1.145 258 Y CA 1.066 59.178 58.100 0.020 0.000 1.148 258 Y CB -0.534 37.957 38.460 0.052 0.000 0.981 258 Y HN -0.033 nan 8.280 nan 0.000 0.507 259 I N 0.986 121.425 120.570 -0.217 0.000 2.145 259 I HA -0.380 3.798 4.170 0.014 0.000 0.244 259 I C 2.190 178.147 176.117 -0.268 0.000 1.075 259 I CA 1.790 62.919 61.300 -0.285 0.000 1.332 259 I CB -1.499 36.370 38.000 -0.219 0.000 1.033 259 I HN 0.455 nan 8.210 nan 0.000 0.410 260 Q N 0.029 119.718 119.800 -0.184 0.000 2.437 260 Q HA -0.112 4.237 4.340 0.014 0.000 0.210 260 Q C 2.100 178.023 176.000 -0.128 0.000 0.972 260 Q CA 1.432 57.154 55.803 -0.134 0.000 0.903 260 Q CB -0.163 28.520 28.738 -0.091 0.000 0.967 260 Q HN 0.634 nan 8.270 nan 0.000 0.486 261 S N -0.235 115.360 115.700 -0.174 0.000 2.496 261 S HA 0.045 4.524 4.470 0.014 0.000 0.224 261 S C 0.863 175.377 174.600 -0.144 0.000 0.996 261 S CA -0.151 57.973 58.200 -0.127 0.000 0.927 261 S CB -0.118 63.029 63.200 -0.088 0.000 0.774 261 S HN 0.165 nan 8.310 nan 0.000 0.524 262 L N 2.525 123.620 121.223 -0.213 0.000 2.397 262 L HA 0.286 4.634 4.340 0.014 0.000 0.271 262 L C 0.298 177.116 176.870 -0.086 0.000 1.148 262 L CA -0.508 54.238 54.840 -0.157 0.000 0.825 262 L CB 0.481 42.424 42.059 -0.194 0.000 1.117 262 L HN 0.044 nan 8.230 nan 0.000 0.456 263 T N 2.717 117.240 114.554 -0.052 0.000 2.888 263 T HA 0.052 4.410 4.350 0.014 0.000 0.301 263 T C 0.180 174.863 174.700 -0.028 0.000 1.001 263 T CA -0.351 61.730 62.100 -0.032 0.000 1.147 263 T CB 0.296 69.155 68.868 -0.016 0.000 0.931 263 T HN 0.470 nan 8.240 nan 0.000 0.541 264 Q N 2.712 122.497 119.800 -0.024 0.000 2.361 264 Q HA 0.347 4.696 4.340 0.014 0.000 0.276 264 Q C -0.281 175.718 176.000 -0.002 0.000 1.022 264 Q CA 0.386 56.179 55.803 -0.016 0.000 0.898 264 Q CB 0.509 29.237 28.738 -0.016 0.000 1.246 264 Q HN 0.570 nan 8.270 nan 0.000 0.410 265 M N 3.103 122.708 119.600 0.008 0.000 2.386 265 M HA 0.453 4.941 4.480 0.014 0.000 0.293 265 M C -2.463 173.857 176.300 0.033 0.000 1.120 265 M CA -2.084 53.229 55.300 0.021 0.000 0.909 265 M CB 2.518 35.135 32.600 0.028 0.000 1.661 265 M HN 0.420 nan 8.290 nan 0.000 0.452 266 P HA 0.233 nan 4.420 nan 0.000 0.279 266 P C -1.380 175.963 177.300 0.072 0.000 1.252 266 P CA -0.581 62.547 63.100 0.046 0.000 0.811 266 P CB 1.071 32.793 31.700 0.037 0.000 1.035 267 K N 2.248 122.701 120.400 0.088 0.000 2.436 267 K HA 0.113 4.441 4.320 0.014 0.000 0.275 267 K C 0.251 176.939 176.600 0.146 0.000 0.999 267 K CA 0.005 56.374 56.287 0.138 0.000 0.980 267 K CB 0.095 32.669 32.500 0.123 0.000 0.919 267 K HN 0.408 nan 8.250 nan 0.000 0.484 268 M N 2.510 122.231 119.600 0.202 0.000 2.197 268 M HA 0.054 4.542 4.480 0.014 0.000 0.305 268 M C 0.537 176.990 176.300 0.255 0.000 1.162 268 M CA -0.504 54.898 55.300 0.169 0.000 1.099 268 M CB 0.595 33.256 32.600 0.103 0.000 1.430 268 M HN 0.595 nan 8.290 nan 0.000 0.481 269 N N 0.939 119.744 118.700 0.175 0.000 2.401 269 N HA 0.054 4.802 4.740 0.014 0.000 0.255 269 N C 0.036 175.715 175.510 0.282 0.000 1.110 269 N CA 0.172 53.336 53.050 0.191 0.000 0.949 269 N CB 0.352 38.898 38.487 0.098 0.000 1.110 269 N HN 0.443 nan 8.380 nan 0.000 0.490 270 F N 2.548 122.533 119.950 0.059 0.000 2.216 270 F HA -0.080 4.455 4.527 0.014 0.000 0.300 270 F C 2.269 178.151 175.800 0.136 0.000 1.085 270 F CA 0.997 59.075 58.000 0.129 0.000 1.326 270 F CB -0.744 38.369 39.000 0.189 0.000 1.027 270 F HN 0.679 nan 8.300 nan 0.000 0.497 271 A N -0.247 122.728 122.820 0.258 0.000 2.015 271 A HA -0.188 4.140 4.320 0.014 0.000 0.219 271 A C 1.895 179.525 177.584 0.077 0.000 1.163 271 A CA 1.747 53.877 52.037 0.155 0.000 0.646 271 A CB -0.948 18.113 19.000 0.103 0.000 0.806 271 A HN 0.496 nan 8.150 nan 0.000 0.448 272 N N -0.975 117.752 118.700 0.045 0.000 2.412 272 N HA 0.073 4.822 4.740 0.014 0.000 0.184 272 N C 1.110 176.552 175.510 -0.112 0.000 1.101 272 N CA 0.484 53.523 53.050 -0.019 0.000 0.881 272 N CB 0.367 38.849 38.487 -0.009 0.000 0.969 272 N HN 0.288 nan 8.380 nan 0.000 0.459 273 V N -0.236 119.556 119.914 -0.204 0.000 2.581 273 V HA 0.056 4.185 4.120 0.014 0.000 0.240 273 V C 0.109 175.805 176.094 -0.664 0.000 1.054 273 V CA 0.931 62.916 62.300 -0.524 0.000 1.076 273 V CB -0.081 31.217 31.823 -0.876 0.000 0.748 273 V HN 0.123 nan 8.190 nan 0.000 0.474 274 F N 1.191 121.072 119.950 -0.114 0.000 2.560 274 F HA 0.453 4.989 4.527 0.015 0.000 0.338 274 F C 0.434 176.202 175.800 -0.054 0.000 1.201 274 F CA -0.388 57.553 58.000 -0.099 0.000 1.291 274 F CB -0.607 38.330 39.000 -0.106 0.000 1.627 274 F HN -0.017 nan 8.300 nan 0.000 0.588 275 I N 1.831 122.404 120.570 0.005 0.000 2.741 275 I HA 0.024 4.203 4.170 0.014 0.000 0.288 275 I C 1.456 177.596 176.117 0.039 0.000 1.192 275 I CA 0.974 62.283 61.300 0.015 0.000 1.426 275 I CB -0.067 37.921 38.000 -0.021 0.000 1.367 275 I HN 0.806 nan 8.210 nan 0.000 0.563 276 G N 4.107 112.933 108.800 0.043 0.000 2.234 276 G HA2 -0.256 3.712 3.960 0.014 0.000 0.260 276 G HA3 -0.256 3.712 3.960 0.014 0.000 0.260 276 G C 0.478 175.410 174.900 0.053 0.000 0.987 276 G CA 0.021 45.146 45.100 0.041 0.000 0.625 276 G HN 1.012 nan 8.290 nan 0.000 0.532 277 A N 0.104 122.966 122.820 0.070 0.000 2.406 277 A HA 0.516 4.844 4.320 0.014 0.000 0.243 277 A C 0.805 178.416 177.584 0.044 0.000 1.082 277 A CA 0.539 52.610 52.037 0.058 0.000 0.786 277 A CB 0.168 19.200 19.000 0.054 0.000 1.029 277 A HN 0.939 nan 8.150 nan 0.000 0.495 278 N N 1.195 119.924 118.700 0.047 0.000 2.357 278 N HA 0.015 4.764 4.740 0.014 0.000 0.257 278 N C -1.849 173.673 175.510 0.020 0.000 1.250 278 N CA -1.234 51.854 53.050 0.064 0.000 0.862 278 N CB 0.733 39.313 38.487 0.155 0.000 1.066 278 N HN 0.183 nan 8.380 nan 0.000 0.468 279 P HA -0.062 nan 4.420 nan 0.000 0.222 279 P C 1.341 178.645 177.300 0.006 0.000 1.147 279 P CA 0.959 64.072 63.100 0.022 0.000 0.790 279 P CB 0.284 32.002 31.700 0.030 0.000 0.780 280 L N -1.496 119.744 121.223 0.029 0.000 2.179 280 L HA -0.046 4.302 4.340 0.014 0.000 0.208 280 L C 2.379 179.142 176.870 -0.178 0.000 1.096 280 L CA 1.117 55.997 54.840 0.066 0.000 0.779 280 L CB -0.883 41.295 42.059 0.198 0.000 0.922 280 L HN -0.036 nan 8.230 nan 0.000 0.443 281 A N -0.320 122.238 122.820 -0.435 0.000 1.897 281 A HA -0.108 4.221 4.320 0.014 0.000 0.215 281 A C 2.308 179.599 177.584 -0.487 0.000 1.181 281 A CA 1.286 52.798 52.037 -0.874 0.000 0.620 281 A CB -0.649 17.929 19.000 -0.703 0.000 0.821 281 A HN 0.150 nan 8.150 nan 0.000 0.443 282 V N 0.583 120.350 119.914 -0.245 0.000 2.295 282 V HA -0.285 3.844 4.120 0.014 0.000 0.246 282 V C 2.333 178.379 176.094 -0.082 0.000 1.049 282 V CA 2.574 64.818 62.300 -0.094 0.000 1.024 282 V CB -0.810 31.044 31.823 0.052 0.000 0.648 282 V HN 0.745 nan 8.190 nan 0.000 0.447 283 D N -0.381 119.970 120.400 -0.081 0.000 2.117 283 D HA -0.195 4.453 4.640 0.014 0.000 0.197 283 D C 1.960 178.178 176.300 -0.137 0.000 0.987 283 D CA 1.270 55.243 54.000 -0.045 0.000 0.829 283 D CB -0.117 40.735 40.800 0.087 0.000 0.961 283 D HN 0.280 nan 8.370 nan 0.000 0.460 284 L N -0.149 120.870 121.223 -0.340 0.000 2.093 284 L HA -0.042 4.306 4.340 0.014 0.000 0.208 284 L C 1.903 178.586 176.870 -0.311 0.000 1.085 284 L CA 1.220 55.732 54.840 -0.547 0.000 0.755 284 L CB -0.600 40.964 42.059 -0.824 0.000 0.904 284 L HN 0.131 nan 8.230 nan 0.000 0.435 285 L N -0.134 120.921 121.223 -0.281 0.000 2.042 285 L HA -0.217 4.132 4.340 0.014 0.000 0.210 285 L C 2.543 179.400 176.870 -0.022 0.000 1.076 285 L CA 1.729 56.471 54.840 -0.163 0.000 0.749 285 L CB -1.030 40.892 42.059 -0.227 0.000 0.893 285 L HN 0.413 nan 8.230 nan 0.000 0.432 286 E N -0.932 119.165 120.200 -0.172 0.000 2.153 286 E HA -0.229 4.130 4.350 0.014 0.000 0.194 286 E C 2.036 178.510 176.600 -0.212 0.000 0.988 286 E CA 0.963 57.078 56.400 -0.475 0.000 0.811 286 E CB -0.048 29.277 29.700 -0.624 0.000 0.746 286 E HN 0.465 nan 8.360 nan 0.000 0.466 287 K N -0.129 120.191 120.400 -0.134 0.000 2.243 287 K HA 0.051 4.380 4.320 0.014 0.000 0.201 287 K C 1.973 178.564 176.600 -0.015 0.000 1.051 287 K CA 0.693 56.944 56.287 -0.060 0.000 0.970 287 K CB 0.157 32.630 32.500 -0.045 0.000 0.755 287 K HN 0.104 nan 8.250 nan 0.000 0.465 288 M N 0.234 119.811 119.600 -0.039 0.000 2.357 288 M HA 0.013 4.501 4.480 0.014 0.000 0.266 288 M C 0.706 177.018 176.300 0.019 0.000 1.095 288 M CA 0.952 56.248 55.300 -0.008 0.000 1.156 288 M CB 0.226 32.786 32.600 -0.067 0.000 1.365 288 M HN -0.028 nan 8.290 nan 0.000 0.447 289 L N 1.687 122.897 121.223 -0.022 0.000 2.648 289 L HA 0.220 4.568 4.340 0.014 0.000 0.238 289 L C -0.773 176.250 176.870 0.256 0.000 1.316 289 L CA -0.604 54.200 54.840 -0.060 0.000 1.241 289 L CB -0.402 41.617 42.059 -0.066 0.000 1.499 289 L HN -0.056 nan 8.230 nan 0.000 0.411 290 V N 1.092 121.205 119.914 0.332 0.000 2.394 290 V HA 0.076 4.205 4.120 0.014 0.000 0.282 290 V C 1.022 177.362 176.094 0.410 0.000 1.031 290 V CA -0.490 61.987 62.300 0.295 0.000 0.881 290 V CB 2.240 34.166 31.823 0.171 0.000 0.982 290 V HN 0.410 nan 8.190 nan 0.000 0.451 291 L N 3.213 124.641 121.223 0.342 0.000 2.012 291 L HA -0.036 4.313 4.340 0.014 0.000 0.210 291 L C 1.274 178.254 176.870 0.184 0.000 1.073 291 L CA 1.796 56.788 54.840 0.253 0.000 0.748 291 L CB -0.261 41.925 42.059 0.211 0.000 0.891 291 L HN 0.781 nan 8.230 nan 0.000 0.431 292 D N -1.114 119.380 120.400 0.156 0.000 2.344 292 D HA 0.014 4.662 4.640 0.014 0.000 0.253 292 D C 1.415 177.790 176.300 0.126 0.000 1.255 292 D CA 0.722 54.795 54.000 0.121 0.000 0.894 292 D CB 1.121 41.970 40.800 0.082 0.000 1.067 292 D HN 0.391 nan 8.370 nan 0.000 0.492 293 S N 2.722 118.495 115.700 0.123 0.000 2.440 293 S HA -0.199 4.279 4.470 0.014 0.000 0.238 293 S C 1.172 175.829 174.600 0.095 0.000 1.010 293 S CA 0.715 58.985 58.200 0.117 0.000 0.972 293 S CB 0.061 63.322 63.200 0.101 0.000 0.774 293 S HN 0.434 nan 8.310 nan 0.000 0.501 294 D N 1.798 122.247 120.400 0.081 0.000 2.264 294 D HA 0.034 4.683 4.640 0.014 0.000 0.208 294 D C 1.598 177.937 176.300 0.064 0.000 0.966 294 D CA 0.954 54.992 54.000 0.063 0.000 0.864 294 D CB -0.092 40.739 40.800 0.052 0.000 0.933 294 D HN 0.582 nan 8.370 nan 0.000 0.499 295 K N -0.038 120.407 120.400 0.075 0.000 2.358 295 K HA 0.157 4.485 4.320 0.014 0.000 0.197 295 K C 0.558 177.206 176.600 0.080 0.000 1.025 295 K CA -0.207 56.122 56.287 0.070 0.000 1.104 295 K CB 0.853 33.391 32.500 0.064 0.000 0.855 295 K HN -0.026 nan 8.250 nan 0.000 0.531 296 R N 1.282 121.843 120.500 0.102 0.000 2.694 296 R HA 0.145 4.493 4.340 0.014 0.000 0.268 296 R C 0.361 176.714 176.300 0.088 0.000 1.061 296 R CA -0.208 55.959 56.100 0.111 0.000 1.133 296 R CB 0.568 30.959 30.300 0.153 0.000 1.020 296 R HN 0.104 nan 8.270 nan 0.000 0.475 297 I N 1.661 122.277 120.570 0.077 0.000 2.754 297 I HA -0.040 4.139 4.170 0.014 0.000 0.285 297 I C 0.696 176.865 176.117 0.087 0.000 1.166 297 I CA 0.300 61.644 61.300 0.074 0.000 1.417 297 I CB 0.874 38.909 38.000 0.060 0.000 1.382 297 I HN 0.738 nan 8.210 nan 0.000 0.588 298 T N 3.610 118.218 114.554 0.090 0.000 2.881 298 T HA 0.464 4.823 4.350 0.014 0.000 0.278 298 T C 1.061 175.825 174.700 0.107 0.000 0.982 298 T CA -0.171 61.993 62.100 0.107 0.000 0.989 298 T CB 1.591 70.518 68.868 0.098 0.000 1.058 298 T HN 0.704 nan 8.240 nan 0.000 0.529 299 A N 0.948 123.847 122.820 0.131 0.000 1.883 299 A HA 0.136 4.465 4.320 0.014 0.000 0.217 299 A C 2.649 180.257 177.584 0.041 0.000 1.186 299 A CA 2.043 54.116 52.037 0.059 0.000 0.624 299 A CB -1.624 17.383 19.000 0.012 0.000 0.822 299 A HN 1.256 nan 8.150 nan 0.000 0.444 300 A N -0.817 122.045 122.820 0.070 0.000 1.877 300 A HA -0.234 4.095 4.320 0.014 0.000 0.216 300 A C 2.130 179.759 177.584 0.076 0.000 1.186 300 A CA 1.836 53.917 52.037 0.073 0.000 0.620 300 A CB -0.652 18.401 19.000 0.087 0.000 0.822 300 A HN 0.641 nan 8.150 nan 0.000 0.443 301 Q N -0.631 119.220 119.800 0.085 0.000 2.084 301 Q HA -0.076 4.272 4.340 0.014 0.000 0.202 301 Q C 2.389 178.459 176.000 0.117 0.000 0.978 301 Q CA 1.528 57.387 55.803 0.093 0.000 0.844 301 Q CB -0.422 28.372 28.738 0.093 0.000 0.898 301 Q HN 0.689 nan 8.270 nan 0.000 0.426 302 A N 0.731 123.624 122.820 0.121 0.000 1.902 302 A HA -0.164 4.165 4.320 0.014 0.000 0.217 302 A C 2.038 179.793 177.584 0.285 0.000 1.181 302 A CA 1.082 53.237 52.037 0.196 0.000 0.623 302 A CB -0.708 18.386 19.000 0.155 0.000 0.818 302 A HN 0.325 nan 8.150 nan 0.000 0.443 303 L N -0.944 120.331 121.223 0.086 0.000 2.127 303 L HA -0.216 4.132 4.340 0.014 0.000 0.211 303 L C 2.798 179.526 176.870 -0.236 0.000 1.089 303 L CA 1.023 55.851 54.840 -0.019 0.000 0.757 303 L CB -0.352 41.683 42.059 -0.039 0.000 0.899 303 L HN 0.460 nan 8.230 nan 0.000 0.434 304 A N -2.323 120.374 122.820 -0.205 0.000 2.208 304 A HA -0.073 4.255 4.320 0.014 0.000 0.209 304 A C 1.049 178.653 177.584 0.034 0.000 1.161 304 A CA -0.053 51.818 52.037 -0.277 0.000 0.782 304 A CB -0.588 18.392 19.000 -0.032 0.000 0.816 304 A HN 0.336 nan 8.150 nan 0.000 0.477 305 H N 0.033 119.159 119.070 0.093 0.000 2.897 305 H HA 0.250 4.814 4.556 0.014 0.000 0.347 305 H C 1.441 176.822 175.328 0.089 0.000 1.068 305 H CA 0.460 56.568 56.048 0.100 0.000 1.426 305 H CB 1.075 30.905 29.762 0.113 0.000 1.410 305 H HN 0.170 nan 8.280 nan 0.000 0.597 306 A N 5.087 127.763 122.820 -0.240 0.000 2.131 306 A HA -0.252 4.076 4.320 0.014 0.000 0.220 306 A C 1.936 179.553 177.584 0.055 0.000 1.158 306 A CA 1.211 53.201 52.037 -0.077 0.000 0.665 306 A CB -0.846 18.064 19.000 -0.151 0.000 0.795 306 A HN 0.851 nan 8.150 nan 0.000 0.460 307 Y N -0.488 119.817 120.300 0.009 0.000 2.315 307 Y HA -0.151 4.407 4.550 0.014 0.000 0.288 307 Y C 1.027 176.757 175.900 -0.283 0.000 1.154 307 Y CA 1.244 59.222 58.100 -0.204 0.000 1.229 307 Y CB -0.336 37.853 38.460 -0.452 0.000 0.980 307 Y HN 0.346 nan 8.280 nan 0.000 0.540 308 F N -1.237 118.830 119.950 0.195 0.000 2.639 308 F HA 0.355 4.891 4.527 0.015 0.000 0.300 308 F C 2.010 177.882 175.800 0.120 0.000 1.109 308 F CA 0.121 58.204 58.000 0.138 0.000 1.335 308 F CB -0.391 38.774 39.000 0.276 0.000 1.014 308 F HN 0.032 nan 8.300 nan 0.000 0.537 309 A N 0.599 123.529 122.820 0.183 0.000 1.997 309 A HA -0.325 4.004 4.320 0.014 0.000 0.221 309 A C 2.243 179.845 177.584 0.030 0.000 1.172 309 A CA 2.236 54.347 52.037 0.123 0.000 0.645 309 A CB -0.674 18.357 19.000 0.051 0.000 0.813 309 A HN 0.556 nan 8.150 nan 0.000 0.454 310 Q N -2.617 117.146 119.800 -0.063 0.000 2.436 310 Q HA -0.101 4.247 4.340 0.014 0.000 0.209 310 Q C 0.962 176.625 176.000 -0.561 0.000 0.965 310 Q CA 1.434 57.049 55.803 -0.312 0.000 0.910 310 Q CB -0.093 28.402 28.738 -0.405 0.000 0.980 310 Q HN 0.801 nan 8.270 nan 0.000 0.491 311 Y N -1.911 118.306 120.300 -0.138 0.000 2.441 311 Y HA 0.184 4.742 4.550 0.013 0.000 0.266 311 Y C 0.439 176.137 175.900 -0.336 0.000 1.093 311 Y CA -0.572 57.298 58.100 -0.382 0.000 1.246 311 Y CB 0.284 38.221 38.460 -0.871 0.000 1.262 311 Y HN 0.151 nan 8.280 nan 0.000 0.518 312 H N 2.080 121.139 119.070 -0.018 0.000 3.070 312 H HA 0.044 4.608 4.556 0.015 0.000 0.313 312 H C -0.947 174.459 175.328 0.129 0.000 0.997 312 H CA 0.733 56.883 56.048 0.171 0.000 1.438 312 H CB 0.526 30.438 29.762 0.250 0.000 1.455 312 H HN 0.165 nan 8.280 nan 0.000 0.575 313 D N 7.038 127.366 120.400 -0.121 0.000 2.375 313 D HA 0.180 4.829 4.640 0.014 0.000 0.241 313 D C -2.158 174.045 176.300 -0.162 0.000 1.361 313 D CA -2.106 51.773 54.000 -0.201 0.000 0.995 313 D CB 1.710 42.498 40.800 -0.021 0.000 1.312 313 D HN 0.279 nan 8.370 nan 0.000 0.576 314 P HA -0.062 nan 4.420 nan 0.000 0.220 314 P C 0.419 177.732 177.300 0.021 0.000 1.144 314 P CA 0.871 63.941 63.100 -0.051 0.000 0.800 314 P CB 0.419 32.092 31.700 -0.044 0.000 0.772 315 D N -1.830 118.568 120.400 -0.003 0.000 2.350 315 D HA -0.025 4.623 4.640 0.014 0.000 0.213 315 D C 0.443 176.765 176.300 0.037 0.000 1.031 315 D CA 0.782 54.794 54.000 0.021 0.000 0.861 315 D CB -0.155 40.649 40.800 0.007 0.000 0.926 315 D HN 0.139 nan 8.370 nan 0.000 0.520 316 D N 0.331 120.763 120.400 0.054 0.000 2.804 316 D HA 0.087 4.735 4.640 0.014 0.000 0.308 316 D C -0.689 175.675 176.300 0.108 0.000 1.371 316 D CA -0.094 53.947 54.000 0.069 0.000 0.823 316 D CB 0.070 40.912 40.800 0.070 0.000 1.126 316 D HN -0.094 nan 8.370 nan 0.000 0.467 317 E N 1.500 121.773 120.200 0.122 0.000 3.666 317 E HA 0.201 4.559 4.350 0.014 0.000 0.230 317 E C -2.414 174.290 176.600 0.174 0.000 1.235 317 E CA -1.485 55.009 56.400 0.157 0.000 1.096 317 E CB 1.401 31.207 29.700 0.176 0.000 1.287 317 E HN 0.253 nan 8.360 nan 0.000 0.406 318 P HA 0.004 nan 4.420 nan 0.000 0.270 318 P C 0.072 177.570 177.300 0.329 0.000 1.223 318 P CA -0.182 63.050 63.100 0.220 0.000 0.785 318 P CB 1.083 32.890 31.700 0.177 0.000 0.923 319 V N -1.855 118.208 119.914 0.247 0.000 2.975 319 V HA 0.868 4.996 4.120 0.014 0.000 0.318 319 V C 0.012 176.160 176.094 0.090 0.000 1.077 319 V CA -1.242 61.148 62.300 0.150 0.000 1.000 319 V CB 0.930 32.795 31.823 0.070 0.000 1.066 319 V HN 0.762 nan 8.190 nan 0.000 0.452 320 A N 0.880 123.518 122.820 -0.303 0.000 2.279 320 A HA 0.647 4.975 4.320 0.014 0.000 0.303 320 A C -0.198 177.333 177.584 -0.088 0.000 1.108 320 A CA -0.595 51.174 52.037 -0.445 0.000 0.830 320 A CB 0.223 18.583 19.000 -1.066 0.000 1.106 320 A HN 0.948 nan 8.150 nan 0.000 0.493 321 D N 0.930 121.332 120.400 0.004 0.000 2.360 321 D HA 0.378 5.026 4.640 0.014 0.000 0.242 321 D C -2.335 174.108 176.300 0.238 0.000 1.184 321 D CA -0.858 53.212 54.000 0.116 0.000 0.930 321 D CB -0.071 40.813 40.800 0.141 0.000 1.161 321 D HN 0.212 nan 8.370 nan 0.000 0.447 322 P HA -0.018 nan 4.420 nan 0.000 0.266 322 P C -0.851 176.537 177.300 0.146 0.000 1.195 322 P CA 0.211 63.396 63.100 0.143 0.000 0.768 322 P CB 0.136 31.887 31.700 0.085 0.000 0.838 323 Y N 2.488 122.712 120.300 -0.126 0.000 2.376 323 Y HA 0.256 4.813 4.550 0.013 0.000 0.326 323 Y C -0.355 175.451 175.900 -0.156 0.000 0.970 323 Y CA -1.221 56.661 58.100 -0.364 0.000 1.248 323 Y CB 0.553 38.720 38.460 -0.487 0.000 1.117 323 Y HN 0.260 nan 8.280 nan 0.000 0.476 324 D N 5.622 125.754 120.400 -0.447 0.000 2.344 324 D HA 0.036 4.684 4.640 0.014 0.000 0.253 324 D C -0.190 175.827 176.300 -0.472 0.000 1.255 324 D CA 0.217 54.021 54.000 -0.327 0.000 0.894 324 D CB 0.784 41.499 40.800 -0.141 0.000 1.067 324 D HN 0.832 nan 8.370 nan 0.000 0.492 325 Q N 1.538 121.100 119.800 -0.397 0.000 2.182 325 Q HA 0.124 4.472 4.340 0.014 0.000 0.270 325 Q C 0.980 176.756 176.000 -0.373 0.000 0.861 325 Q CA -0.434 55.106 55.803 -0.438 0.000 1.098 325 Q CB 0.192 28.656 28.738 -0.457 0.000 1.188 325 Q HN 0.315 nan 8.270 nan 0.000 0.464 326 S N 0.729 116.347 115.700 -0.136 0.000 2.419 326 S HA -0.224 4.255 4.470 0.014 0.000 0.233 326 S C 1.685 176.286 174.600 0.002 0.000 1.016 326 S CA 0.998 59.161 58.200 -0.061 0.000 0.974 326 S CB -0.892 62.310 63.200 0.004 0.000 0.786 326 S HN 0.653 nan 8.310 nan 0.000 0.492 327 F N 2.495 122.514 119.950 0.116 0.000 2.250 327 F HA 0.054 4.589 4.527 0.013 0.000 0.301 327 F C 2.018 177.996 175.800 0.297 0.000 1.077 327 F CA 1.112 59.271 58.000 0.265 0.000 1.348 327 F CB -0.806 38.485 39.000 0.484 0.000 1.040 327 F HN 0.053 nan 8.300 nan 0.000 0.509 328 E N 1.083 120.908 120.200 -0.625 0.000 2.209 328 E HA -0.193 4.165 4.350 0.014 0.000 0.196 328 E C 2.268 178.854 176.600 -0.023 0.000 0.993 328 E CA 1.549 57.739 56.400 -0.349 0.000 0.819 328 E CB -0.583 28.855 29.700 -0.438 0.000 0.745 328 E HN 0.656 nan 8.360 nan 0.000 0.477 329 S N 0.056 115.753 115.700 -0.005 0.000 2.593 329 S HA 0.085 4.564 4.470 0.014 0.000 0.217 329 S C 0.813 175.475 174.600 0.103 0.000 0.966 329 S CA -0.223 58.000 58.200 0.039 0.000 0.914 329 S CB 0.112 63.315 63.200 0.005 0.000 0.776 329 S HN 0.016 nan 8.310 nan 0.000 0.523 330 R N 1.400 122.024 120.500 0.207 0.000 2.474 330 R HA 0.422 4.770 4.340 0.014 0.000 0.295 330 R C -1.296 175.179 176.300 0.292 0.000 0.980 330 R CA -0.534 55.685 56.100 0.199 0.000 0.934 330 R CB 0.710 31.092 30.300 0.136 0.000 1.101 330 R HN 0.258 nan 8.270 nan 0.000 0.469 331 D N 4.372 124.863 120.400 0.152 0.000 2.477 331 D HA 0.244 4.892 4.640 0.014 0.000 0.239 331 D C -0.162 176.165 176.300 0.044 0.000 1.102 331 D CA -0.097 54.008 54.000 0.174 0.000 0.901 331 D CB 1.024 41.889 40.800 0.109 0.000 1.026 331 D HN 0.207 nan 8.370 nan 0.000 0.515 332 L N 0.730 121.938 121.223 -0.025 0.000 2.331 332 L HA 0.527 4.876 4.340 0.014 0.000 0.268 332 L C 0.619 177.408 176.870 -0.135 0.000 1.015 332 L CA -1.124 53.514 54.840 -0.336 0.000 0.807 332 L CB 1.224 42.653 42.059 -1.049 0.000 1.293 332 L HN -0.009 nan 8.230 nan 0.000 0.451 333 L N 0.656 121.785 121.223 -0.158 0.000 2.466 333 L HA 0.234 4.582 4.340 0.014 0.000 0.257 333 L C 1.360 178.252 176.870 0.038 0.000 1.189 333 L CA -0.349 54.475 54.840 -0.026 0.000 0.813 333 L CB 0.635 42.663 42.059 -0.053 0.000 1.118 333 L HN 0.571 nan 8.230 nan 0.000 0.471 334 I N 0.275 120.913 120.570 0.113 0.000 2.151 334 I HA -0.293 3.885 4.170 0.014 0.000 0.243 334 I C 1.733 177.878 176.117 0.047 0.000 1.080 334 I CA 1.393 62.790 61.300 0.161 0.000 1.339 334 I CB -0.230 37.838 38.000 0.113 0.000 1.039 334 I HN 0.745 nan 8.210 nan 0.000 0.409 335 D N 0.633 121.012 120.400 -0.035 0.000 2.182 335 D HA -0.172 4.476 4.640 0.014 0.000 0.201 335 D C 2.131 178.358 176.300 -0.122 0.000 0.986 335 D CA 1.145 55.088 54.000 -0.096 0.000 0.847 335 D CB -0.101 40.647 40.800 -0.087 0.000 0.942 335 D HN 0.452 nan 8.370 nan 0.000 0.467 336 E N -0.868 119.237 120.200 -0.158 0.000 2.051 336 E HA -0.109 4.249 4.350 0.014 0.000 0.189 336 E C 2.126 178.561 176.600 -0.276 0.000 0.979 336 E CA 0.498 56.741 56.400 -0.262 0.000 0.803 336 E CB -0.175 29.294 29.700 -0.384 0.000 0.761 336 E HN 0.407 nan 8.360 nan 0.000 0.451 337 W N 1.690 122.915 121.300 -0.125 0.000 2.363 337 W HA -0.132 4.536 4.660 0.013 0.000 0.296 337 W C 2.474 178.934 176.519 -0.097 0.000 1.212 337 W CA 0.668 57.927 57.345 -0.144 0.000 1.260 337 W CB 0.079 29.531 29.460 -0.012 0.000 1.131 337 W HN -0.002 nan 8.180 nan 0.000 0.530 338 K N 0.039 120.453 120.400 0.023 0.000 2.057 338 K HA -0.203 4.125 4.320 0.014 0.000 0.207 338 K C 2.353 178.936 176.600 -0.028 0.000 1.049 338 K CA 1.657 57.738 56.287 -0.343 0.000 0.931 338 K CB -0.463 31.634 32.500 -0.671 0.000 0.714 338 K HN -0.042 nan 8.250 nan 0.000 0.440 339 S N 0.429 116.107 115.700 -0.037 0.000 2.383 339 S HA -0.043 4.436 4.470 0.014 0.000 0.227 339 S C 1.863 176.513 174.600 0.084 0.000 1.026 339 S CA 0.806 59.018 58.200 0.021 0.000 0.981 339 S CB -0.160 63.011 63.200 -0.048 0.000 0.818 339 S HN 0.294 nan 8.310 nan 0.000 0.472 340 L N 0.660 121.890 121.223 0.012 0.000 2.056 340 L HA -0.084 4.264 4.340 0.014 0.000 0.207 340 L C 2.765 179.800 176.870 0.274 0.000 1.078 340 L CA 1.539 56.390 54.840 0.018 0.000 0.749 340 L CB -1.109 40.726 42.059 -0.374 0.000 0.901 340 L HN 0.328 nan 8.230 nan 0.000 0.433 341 T N -1.203 113.584 114.554 0.387 0.000 2.684 341 T HA -0.267 4.091 4.350 0.014 0.000 0.267 341 T C 1.717 176.640 174.700 0.373 0.000 1.036 341 T CA 1.524 63.951 62.100 0.546 0.000 1.148 341 T CB -0.406 68.903 68.868 0.734 0.000 0.863 341 T HN 0.262 nan 8.240 nan 0.000 0.436 342 Y N 2.390 122.761 120.300 0.118 0.000 2.114 342 Y HA -0.212 4.347 4.550 0.015 0.000 0.282 342 Y C 2.119 177.944 175.900 -0.125 0.000 1.165 342 Y CA 1.490 59.410 58.100 -0.299 0.000 1.148 342 Y CB -0.548 37.658 38.460 -0.423 0.000 0.972 342 Y HN 0.174 nan 8.280 nan 0.000 0.504 343 D N -0.117 120.294 120.400 0.018 0.000 2.123 343 D HA -0.168 4.481 4.640 0.014 0.000 0.196 343 D C 2.043 178.330 176.300 -0.022 0.000 0.992 343 D CA 1.494 55.473 54.000 -0.034 0.000 0.833 343 D CB -0.171 40.662 40.800 0.055 0.000 0.954 343 D HN 0.436 nan 8.370 nan 0.000 0.455 344 E N 0.402 120.646 120.200 0.073 0.000 2.106 344 E HA -0.085 4.273 4.350 0.014 0.000 0.192 344 E C 2.455 179.088 176.600 0.054 0.000 0.984 344 E CA 0.228 56.681 56.400 0.088 0.000 0.806 344 E CB -0.261 29.509 29.700 0.116 0.000 0.750 344 E HN 0.173 nan 8.360 nan 0.000 0.458 345 V N 2.334 122.236 119.914 -0.021 0.000 2.261 345 V HA -0.243 3.886 4.120 0.014 0.000 0.246 345 V C 2.546 178.600 176.094 -0.067 0.000 1.047 345 V CA 1.948 64.217 62.300 -0.053 0.000 1.015 345 V CB -0.702 31.043 31.823 -0.130 0.000 0.642 345 V HN 0.341 nan 8.190 nan 0.000 0.446 346 I N 0.127 120.547 120.570 -0.250 0.000 2.676 346 I HA -0.071 4.107 4.170 0.014 0.000 0.259 346 I C 2.200 178.288 176.117 -0.048 0.000 1.194 346 I CA 1.653 62.839 61.300 -0.191 0.000 1.473 346 I CB -0.526 37.253 38.000 -0.368 0.000 1.096 346 I HN 0.360 nan 8.210 nan 0.000 0.443 347 S N 0.366 116.058 115.700 -0.014 0.000 2.593 347 S HA 0.080 4.558 4.470 0.014 0.000 0.217 347 S C 0.634 175.272 174.600 0.063 0.000 0.966 347 S CA -0.557 57.654 58.200 0.019 0.000 0.914 347 S CB -0.908 62.304 63.200 0.020 0.000 0.776 347 S HN 0.448 nan 8.310 nan 0.000 0.523 348 F N 2.800 122.740 119.950 -0.017 0.000 2.572 348 F HA 0.409 4.945 4.527 0.016 0.000 0.370 348 F C -0.372 175.437 175.800 0.014 0.000 1.103 348 F CA -0.247 57.758 58.000 0.008 0.000 1.286 348 F CB 0.653 39.666 39.000 0.021 0.000 1.105 348 F HN -0.063 nan 8.300 nan 0.000 0.583 349 V N 8.181 127.520 119.914 -0.959 0.000 2.483 349 V HA 0.326 4.455 4.120 0.014 0.000 0.297 349 V C -1.977 173.477 176.094 -1.068 0.000 1.027 349 V CA -1.628 60.253 62.300 -0.697 0.000 0.855 349 V CB 1.494 33.110 31.823 -0.345 0.000 0.995 349 V HN 0.710 nan 8.190 nan 0.000 0.424 350 P HA 0.249 nan 4.420 nan 0.000 0.269 350 P C -2.522 174.676 177.300 -0.171 0.000 1.215 350 P CA -0.832 62.108 63.100 -0.267 0.000 0.780 350 P CB 0.129 31.855 31.700 0.043 0.000 0.898 351 P HA 0.320 nan 4.420 nan 0.000 0.274 351 P C -2.357 174.933 177.300 -0.016 0.000 1.246 351 P CA -1.222 61.860 63.100 -0.030 0.000 0.795 351 P CB -0.933 30.781 31.700 0.022 0.000 1.006 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.010 0.000 0.726