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 3obj_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGXXX XGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDRGLXXX XXXXXXXXXA 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 0.000 176.371 176.300 0.118 0.000 0.893 5 R CA 0.000 56.183 56.100 0.139 0.000 0.921 5 R CB 0.000 30.414 30.300 0.190 0.000 0.687 6 P HA 0.254 nan 4.420 nan 0.000 0.286 6 P C -0.691 176.651 177.300 0.069 0.000 1.293 6 P CA -0.483 62.609 63.100 -0.014 0.000 0.770 6 P CB 0.385 31.970 31.700 -0.191 0.000 1.206 7 T N -2.136 112.424 114.554 0.009 0.000 2.837 7 T HA 0.531 4.977 4.350 0.160 0.000 0.285 7 T C -0.061 174.661 174.700 0.036 0.000 0.984 7 T CA -0.509 61.660 62.100 0.114 0.000 1.049 7 T CB 0.213 69.136 68.868 0.092 0.000 0.947 7 T HN 0.117 nan 8.240 nan 0.000 0.472 8 F N 1.711 121.659 119.950 -0.003 0.000 2.411 8 F HA 0.660 5.283 4.527 0.160 0.000 0.324 8 F C 0.006 175.848 175.800 0.071 0.000 1.086 8 F CA -0.990 56.978 58.000 -0.053 0.000 1.028 8 F CB 1.119 40.071 39.000 -0.080 0.000 1.284 8 F HN 0.790 nan 8.300 nan 0.000 0.501 9 Y N -1.459 118.946 120.300 0.174 0.000 2.562 9 Y HA 0.804 5.450 4.550 0.161 0.000 0.345 9 Y C -1.345 174.649 175.900 0.157 0.000 1.045 9 Y CA -1.941 56.237 58.100 0.130 0.000 1.028 9 Y CB 1.093 39.593 38.460 0.068 0.000 1.297 9 Y HN 0.477 nan 8.280 nan 0.000 0.463 10 R N 2.047 122.742 120.500 0.326 0.000 2.474 10 R HA 0.591 5.027 4.340 0.160 0.000 0.295 10 R C -1.139 175.356 176.300 0.325 0.000 0.980 10 R CA -0.793 55.460 56.100 0.256 0.000 0.934 10 R CB 1.736 32.152 30.300 0.193 0.000 1.101 10 R HN 0.824 nan 8.270 nan 0.000 0.469 11 Q N 0.909 120.885 119.800 0.294 0.000 2.353 11 Q HA 0.185 4.622 4.340 0.160 0.000 0.275 11 Q C -1.565 174.570 176.000 0.224 0.000 1.029 11 Q CA -0.581 55.375 55.803 0.255 0.000 0.848 11 Q CB 2.423 31.339 28.738 0.296 0.000 1.390 11 Q HN 0.594 nan 8.270 nan 0.000 0.401 12 E N 3.131 123.426 120.200 0.158 0.000 2.156 12 E HA 0.461 4.908 4.350 0.160 0.000 0.279 12 E C -1.518 175.135 176.600 0.087 0.000 0.965 12 E CA -0.541 55.950 56.400 0.152 0.000 0.789 12 E CB 0.789 30.560 29.700 0.119 0.000 1.098 12 E HN 0.376 nan 8.360 nan 0.000 0.397 13 L N 4.084 125.361 121.223 0.090 0.000 2.409 13 L HA 0.349 4.785 4.340 0.160 0.000 0.272 13 L C -0.217 176.694 176.870 0.068 0.000 0.980 13 L CA -0.875 53.962 54.840 -0.004 0.000 0.826 13 L CB 1.559 43.488 42.059 -0.216 0.000 1.268 13 L HN 0.492 nan 8.230 nan 0.000 0.407 14 N N 2.372 121.099 118.700 0.045 0.000 2.707 14 N HA -0.270 4.566 4.740 0.160 0.000 0.253 14 N C 0.585 176.146 175.510 0.086 0.000 0.998 14 N CA 1.168 54.253 53.050 0.059 0.000 0.751 14 N CB -0.669 37.849 38.487 0.051 0.000 0.920 14 N HN 0.771 nan 8.380 nan 0.000 0.539 15 K N -3.572 116.880 120.400 0.087 0.000 3.500 15 K HA -0.174 4.242 4.320 0.160 0.000 0.313 15 K C -0.929 175.741 176.600 0.116 0.000 1.338 15 K CA 1.792 58.131 56.287 0.086 0.000 0.963 15 K CB -1.423 31.113 32.500 0.060 0.000 1.267 15 K HN 0.510 nan 8.250 nan 0.000 0.448 16 T N 0.442 115.108 114.554 0.186 0.000 2.770 16 T HA 0.497 4.943 4.350 0.160 0.000 0.283 16 T C 0.294 175.223 174.700 0.382 0.000 0.988 16 T CA -0.685 61.571 62.100 0.259 0.000 0.957 16 T CB 1.480 70.588 68.868 0.399 0.000 0.930 16 T HN 0.242 nan 8.240 nan 0.000 0.443 17 I N 2.884 123.609 120.570 0.259 0.000 2.634 17 I HA 0.303 4.569 4.170 0.160 0.000 0.284 17 I C -1.067 175.283 176.117 0.388 0.000 1.124 17 I CA -0.151 61.327 61.300 0.297 0.000 1.417 17 I CB 0.570 38.672 38.000 0.170 0.000 1.396 17 I HN 0.641 nan 8.210 nan 0.000 0.571 18 W N 6.194 127.595 121.300 0.169 0.000 2.756 18 W HA 0.384 5.140 4.660 0.160 0.000 0.333 18 W C -0.710 175.873 176.519 0.107 0.000 1.025 18 W CA -0.556 56.930 57.345 0.236 0.000 1.246 18 W CB 1.134 30.714 29.460 0.200 0.000 1.358 18 W HN 0.310 nan 8.180 nan 0.000 0.444 19 E N 3.176 123.521 120.200 0.243 0.000 2.141 19 E HA 0.517 4.963 4.350 0.160 0.000 0.259 19 E C -1.068 175.541 176.600 0.015 0.000 0.883 19 E CA -0.538 55.927 56.400 0.107 0.000 0.744 19 E CB 1.062 30.854 29.700 0.152 0.000 1.150 19 E HN 0.339 nan 8.360 nan 0.000 0.420 20 V N 1.752 121.544 119.914 -0.203 0.000 2.962 20 V HA 0.722 4.938 4.120 0.160 0.000 0.313 20 V C -2.809 172.725 176.094 -0.935 0.000 1.099 20 V CA -2.864 59.117 62.300 -0.533 0.000 0.971 20 V CB 1.782 33.392 31.823 -0.356 0.000 1.028 20 V HN 0.488 nan 8.190 nan 0.000 0.430 21 P HA 0.125 nan 4.420 nan 0.000 0.266 21 P C 0.818 177.843 177.300 -0.459 0.000 1.195 21 P CA 0.328 62.768 63.100 -1.100 0.000 0.768 21 P CB 0.384 31.483 31.700 -1.002 0.000 0.838 22 E N 4.174 124.257 120.200 -0.195 0.000 2.273 22 E HA -0.319 4.127 4.350 0.160 0.000 0.198 22 E C 1.738 178.320 176.600 -0.030 0.000 1.002 22 E CA 0.893 57.359 56.400 0.110 0.000 0.828 22 E CB -0.491 29.244 29.700 0.058 0.000 0.747 22 E HN 0.361 nan 8.360 nan 0.000 0.491 23 R N 0.902 121.238 120.500 -0.273 0.000 2.113 23 R HA -0.183 4.254 4.340 0.160 0.000 0.244 23 R C 0.127 176.169 176.300 -0.429 0.000 1.142 23 R CA 1.315 57.148 56.100 -0.445 0.000 0.953 23 R CB -0.425 29.418 30.300 -0.762 0.000 0.860 23 R HN 0.252 nan 8.270 nan 0.000 0.438 24 Y N 1.208 121.458 120.300 -0.084 0.000 2.404 24 Y HA 0.238 4.885 4.550 0.161 0.000 0.344 24 Y C 0.294 176.271 175.900 0.127 0.000 0.995 24 Y CA -0.668 57.422 58.100 -0.017 0.000 1.201 24 Y CB 1.210 39.640 38.460 -0.050 0.000 1.151 24 Y HN 0.199 nan 8.280 nan 0.000 0.517 25 Q N 1.174 121.137 119.800 0.271 0.000 2.495 25 Q HA 0.447 4.883 4.340 0.160 0.000 0.283 25 Q C -0.113 176.031 176.000 0.241 0.000 1.097 25 Q CA -0.747 55.209 55.803 0.255 0.000 0.836 25 Q CB 1.189 30.071 28.738 0.241 0.000 1.426 25 Q HN 0.596 nan 8.270 nan 0.000 0.459 26 N N -0.847 117.944 118.700 0.151 0.000 2.800 26 N HA -0.195 4.641 4.740 0.160 0.000 0.250 26 N C -1.192 174.362 175.510 0.072 0.000 1.078 26 N CA 0.471 53.577 53.050 0.094 0.000 0.804 26 N CB -1.635 36.917 38.487 0.109 0.000 1.135 26 N HN 0.393 nan 8.380 nan 0.000 0.565 27 L N 0.970 122.242 121.223 0.081 0.000 2.667 27 L HA 0.036 4.472 4.340 0.160 0.000 0.278 27 L C 0.572 177.398 176.870 -0.072 0.000 1.217 27 L CA 0.972 55.810 54.840 -0.003 0.000 0.935 27 L CB 0.146 42.190 42.059 -0.024 0.000 1.193 27 L HN 0.350 nan 8.230 nan 0.000 0.493 28 S N 3.511 119.149 115.700 -0.103 0.000 2.614 28 S HA 0.668 5.234 4.470 0.160 0.000 0.275 28 S C -2.807 171.714 174.600 -0.130 0.000 1.161 28 S CA -1.634 56.500 58.200 -0.109 0.000 0.969 28 S CB 1.782 64.951 63.200 -0.051 0.000 1.059 28 S HN 0.229 nan 8.310 nan 0.000 0.482 29 P HA 0.162 nan 4.420 nan 0.000 0.266 29 P C 0.119 177.389 177.300 -0.050 0.000 1.193 29 P CA -0.237 62.792 63.100 -0.118 0.000 0.770 29 P CB 0.632 32.283 31.700 -0.082 0.000 0.836 30 V N 0.839 120.740 119.914 -0.021 0.000 3.251 30 V HA 0.406 4.622 4.120 0.160 0.000 0.239 30 V C 0.784 176.888 176.094 0.016 0.000 1.332 30 V CA 1.269 63.570 62.300 0.002 0.000 1.224 30 V CB 0.540 32.370 31.823 0.012 0.000 1.004 30 V HN 0.785 nan 8.190 nan 0.000 0.464 37 S N -0.171 115.552 115.700 0.038 0.000 2.415 37 S HA 0.618 5.184 4.470 0.160 0.000 0.313 37 S C -0.324 174.490 174.600 0.357 0.000 1.067 37 S CA -0.611 57.707 58.200 0.196 0.000 1.099 37 S CB 1.122 64.484 63.200 0.271 0.000 0.991 37 S HN 0.851 nan 8.310 nan 0.000 0.491 38 V N 2.636 122.735 119.914 0.308 0.000 2.495 38 V HA 0.471 4.687 4.120 0.160 0.000 0.298 38 V C -0.004 176.176 176.094 0.143 0.000 1.031 38 V CA -0.705 61.764 62.300 0.281 0.000 0.871 38 V CB 1.387 33.284 31.823 0.123 0.000 0.988 38 V HN 1.013 nan 8.190 nan 0.000 0.432 39 C N 3.088 122.417 119.300 0.048 0.000 2.529 39 C HA 0.866 5.422 4.460 0.160 0.000 0.329 39 C C 0.720 175.686 174.990 -0.040 0.000 1.194 39 C CA -0.790 58.126 59.018 -0.170 0.000 1.779 39 C CB 1.529 28.951 27.740 -0.530 0.000 2.322 39 C HN 1.009 nan 8.230 nan 0.000 0.500 40 A N 1.623 124.423 122.820 -0.034 0.000 2.363 40 A HA 0.785 5.202 4.320 0.160 0.000 0.270 40 A C -0.035 177.574 177.584 0.043 0.000 1.121 40 A CA 0.083 52.133 52.037 0.023 0.000 0.800 40 A CB 0.300 19.319 19.000 0.032 0.000 1.052 40 A HN 1.437 nan 8.150 nan 0.000 0.493 41 A N 1.186 124.066 122.820 0.100 0.000 2.527 41 A HA 0.736 5.152 4.320 0.160 0.000 0.293 41 A C -1.251 176.478 177.584 0.241 0.000 1.117 41 A CA -0.475 51.663 52.037 0.168 0.000 0.723 41 A CB 0.979 20.093 19.000 0.191 0.000 1.313 41 A HN 1.375 nan 8.150 nan 0.000 0.411 42 F N 1.472 121.491 119.950 0.116 0.000 2.388 42 F HA 0.491 5.114 4.527 0.160 0.000 0.358 42 F C -0.333 175.532 175.800 0.109 0.000 1.122 42 F CA -0.793 57.262 58.000 0.092 0.000 1.056 42 F CB 1.192 40.221 39.000 0.048 0.000 1.155 42 F HN 0.524 nan 8.300 nan 0.000 0.461 43 D N 4.169 124.252 120.400 -0.529 0.000 2.365 43 D HA 0.089 4.825 4.640 0.160 0.000 0.237 43 D C 1.108 176.959 176.300 -0.748 0.000 1.190 43 D CA 0.019 53.749 54.000 -0.449 0.000 0.867 43 D CB 1.184 41.882 40.800 -0.169 0.000 1.050 43 D HN 0.677 nan 8.370 nan 0.000 0.491 44 T N 0.858 115.097 114.554 -0.527 0.000 3.118 44 T HA -0.058 4.388 4.350 0.160 0.000 0.260 44 T C 1.548 176.106 174.700 -0.236 0.000 1.139 44 T CA 0.493 62.395 62.100 -0.329 0.000 1.085 44 T CB 0.157 68.972 68.868 -0.087 0.000 0.934 44 T HN 0.345 nan 8.240 nan 0.000 0.518 45 K N 1.574 121.809 120.400 -0.276 0.000 2.137 45 K HA -0.021 4.395 4.320 0.160 0.000 0.202 45 K C 2.202 178.719 176.600 -0.139 0.000 1.052 45 K CA 1.440 57.616 56.287 -0.186 0.000 0.961 45 K CB 0.039 32.422 32.500 -0.194 0.000 0.741 45 K HN 0.468 nan 8.250 nan 0.000 0.452 46 T N -4.137 110.316 114.554 -0.169 0.000 3.040 46 T HA 0.233 4.679 4.350 0.160 0.000 0.266 46 T C 1.076 175.714 174.700 -0.104 0.000 1.005 46 T CA 0.420 62.458 62.100 -0.104 0.000 0.906 46 T CB 0.764 69.591 68.868 -0.068 0.000 1.082 46 T HN 0.313 nan 8.240 nan 0.000 0.531 47 G N 1.314 109.987 108.800 -0.212 0.000 2.153 47 G HA2 -0.203 3.853 3.960 0.160 0.000 0.252 47 G HA3 -0.203 3.853 3.960 0.160 0.000 0.252 47 G C -0.194 174.671 174.900 -0.059 0.000 0.994 47 G CA 0.608 45.632 45.100 -0.127 0.000 0.698 47 G HN 0.662 nan 8.290 nan 0.000 0.521 48 L N -0.761 120.348 121.223 -0.190 0.000 2.313 48 L HA 0.703 5.140 4.340 0.160 0.000 0.268 48 L C 0.963 177.810 176.870 -0.038 0.000 1.010 48 L CA -1.275 53.559 54.840 -0.010 0.000 0.814 48 L CB 1.260 43.341 42.059 0.036 0.000 1.304 48 L HN 0.043 nan 8.230 nan 0.000 0.441 49 R N 0.873 121.451 120.500 0.130 0.000 2.357 49 R HA 0.598 5.035 4.340 0.160 0.000 0.296 49 R C -0.828 175.536 176.300 0.107 0.000 1.052 49 R CA -0.565 55.632 56.100 0.162 0.000 0.988 49 R CB 1.471 31.886 30.300 0.192 0.000 1.025 49 R HN 0.485 nan 8.270 nan 0.000 0.469 50 V N -1.331 118.642 119.914 0.097 0.000 3.074 50 V HA 0.890 5.107 4.120 0.160 0.000 0.314 50 V C -0.469 175.662 176.094 0.061 0.000 1.117 50 V CA -1.254 61.085 62.300 0.064 0.000 1.014 50 V CB 1.952 33.807 31.823 0.052 0.000 1.057 50 V HN 0.817 nan 8.190 nan 0.000 0.438 51 A N 1.645 124.489 122.820 0.040 0.000 2.304 51 A HA 0.833 5.249 4.320 0.160 0.000 0.323 51 A C -0.571 177.031 177.584 0.030 0.000 1.195 51 A CA -0.622 51.442 52.037 0.044 0.000 0.826 51 A CB 1.180 20.207 19.000 0.045 0.000 1.184 51 A HN 1.308 nan 8.150 nan 0.000 0.496 52 V N 2.772 122.736 119.914 0.084 0.000 2.417 52 V HA 0.452 4.668 4.120 0.160 0.000 0.291 52 V C 0.074 176.349 176.094 0.302 0.000 1.024 52 V CA -0.617 61.772 62.300 0.148 0.000 0.861 52 V CB 1.462 33.429 31.823 0.239 0.000 0.985 52 V HN 0.900 nan 8.190 nan 0.000 0.436 53 K N 4.345 124.816 120.400 0.118 0.000 2.358 53 K HA 0.466 4.882 4.320 0.160 0.000 0.260 53 K C -0.472 175.978 176.600 -0.250 0.000 0.956 53 K CA -0.700 55.603 56.287 0.027 0.000 0.834 53 K CB 1.249 33.717 32.500 -0.053 0.000 1.102 53 K HN 0.701 nan 8.250 nan 0.000 0.431 54 K N 5.725 125.780 120.400 -0.575 0.000 2.234 54 K HA 0.182 4.598 4.320 0.160 0.000 0.277 54 K C -0.839 175.318 176.600 -0.738 0.000 1.038 54 K CA -0.683 54.930 56.287 -1.122 0.000 0.888 54 K CB 0.627 32.020 32.500 -1.845 0.000 1.091 54 K HN 0.387 nan 8.250 nan 0.000 0.467 55 L N 3.663 124.480 121.223 -0.676 0.000 2.367 55 L HA 0.110 4.546 4.340 0.160 0.000 0.275 55 L C 0.086 176.676 176.870 -0.466 0.000 1.129 55 L CA 0.422 54.969 54.840 -0.488 0.000 0.839 55 L CB 1.220 43.006 42.059 -0.455 0.000 1.133 55 L HN 0.697 nan 8.230 nan 0.000 0.453 56 S N 3.495 118.990 115.700 -0.341 0.000 2.465 56 S HA 0.480 5.046 4.470 0.160 0.000 0.279 56 S C 0.381 174.864 174.600 -0.194 0.000 1.201 56 S CA -0.862 57.189 58.200 -0.248 0.000 1.053 56 S CB 0.302 63.409 63.200 -0.155 0.000 0.953 56 S HN 0.545 nan 8.310 nan 0.000 0.488 57 R N 1.434 121.821 120.500 -0.189 0.000 3.127 57 R HA -0.114 4.323 4.340 0.160 0.000 0.247 57 R C -2.176 174.044 176.300 -0.134 0.000 0.896 57 R CA 0.438 56.462 56.100 -0.127 0.000 0.624 57 R CB -1.393 28.880 30.300 -0.046 0.000 1.154 57 R HN 0.577 nan 8.270 nan 0.000 0.474 58 P HA -0.105 nan 4.420 nan 0.000 0.221 58 P C 0.113 176.967 177.300 -0.743 0.000 1.150 58 P CA 1.225 63.864 63.100 -0.769 0.000 0.800 58 P CB 0.247 31.169 31.700 -1.296 0.000 0.787 59 F N -0.659 119.279 119.950 -0.019 0.000 2.831 59 F HA 0.381 5.004 4.527 0.160 0.000 0.355 59 F C 1.794 177.592 175.800 -0.004 0.000 1.341 59 F CA -0.608 57.395 58.000 0.005 0.000 1.201 59 F CB -0.311 38.673 39.000 -0.026 0.000 1.058 59 F HN -0.124 nan 8.300 nan 0.000 0.514 60 Q N 0.734 120.575 119.800 0.068 0.000 2.165 60 Q HA 0.056 4.492 4.340 0.160 0.000 0.197 60 Q C 0.549 176.514 176.000 -0.059 0.000 0.952 60 Q CA 1.004 56.777 55.803 -0.049 0.000 0.848 60 Q CB 0.536 29.147 28.738 -0.211 0.000 0.931 60 Q HN 0.480 nan 8.270 nan 0.000 0.470 61 S N -1.517 114.151 115.700 -0.054 0.000 2.745 61 S HA 0.396 4.963 4.470 0.160 0.000 0.306 61 S C 1.101 175.750 174.600 0.081 0.000 1.137 61 S CA -0.789 57.401 58.200 -0.016 0.000 0.900 61 S CB 0.453 63.602 63.200 -0.085 0.000 1.176 61 S HN 0.242 nan 8.310 nan 0.000 0.520 62 I N 0.465 121.089 120.570 0.090 0.000 2.202 62 I HA -0.122 4.144 4.170 0.160 0.000 0.242 62 I C 1.777 177.924 176.117 0.051 0.000 1.091 62 I CA 0.995 62.380 61.300 0.141 0.000 1.368 62 I CB -0.259 37.842 38.000 0.168 0.000 1.058 62 I HN 0.544 nan 8.210 nan 0.000 0.410 63 I N 0.289 120.885 120.570 0.042 0.000 2.226 63 I HA -0.284 3.982 4.170 0.160 0.000 0.245 63 I C 2.534 178.666 176.117 0.024 0.000 1.100 63 I CA 1.744 63.050 61.300 0.010 0.000 1.374 63 I CB -1.602 36.421 38.000 0.039 0.000 1.057 63 I HN 0.249 nan 8.210 nan 0.000 0.413 64 H N 0.993 120.018 119.070 -0.076 0.000 2.290 64 H HA -0.081 4.570 4.556 0.159 0.000 0.298 64 H C 2.256 177.518 175.328 -0.111 0.000 1.087 64 H CA 1.923 57.910 56.048 -0.102 0.000 1.291 64 H CB -0.333 29.369 29.762 -0.100 0.000 1.369 64 H HN 0.302 nan 8.280 nan 0.000 0.492 65 A N 0.669 123.553 122.820 0.106 0.000 1.892 65 A HA -0.257 4.159 4.320 0.160 0.000 0.218 65 A C 2.268 179.794 177.584 -0.097 0.000 1.188 65 A CA 2.069 54.216 52.037 0.182 0.000 0.631 65 A CB -0.544 18.665 19.000 0.348 0.000 0.822 65 A HN 0.421 nan 8.150 nan 0.000 0.447 66 K N -0.679 119.413 120.400 -0.513 0.000 2.097 66 K HA -0.154 4.262 4.320 0.160 0.000 0.205 66 K C 2.350 178.757 176.600 -0.322 0.000 1.050 66 K CA 1.465 57.202 56.287 -0.915 0.000 0.938 66 K CB -0.146 31.721 32.500 -1.055 0.000 0.718 66 K HN 0.501 nan 8.250 nan 0.000 0.442 67 R N -0.108 120.275 120.500 -0.194 0.000 2.090 67 R HA -0.060 4.376 4.340 0.160 0.000 0.228 67 R C 1.835 178.064 176.300 -0.118 0.000 1.110 67 R CA 1.734 57.758 56.100 -0.126 0.000 0.973 67 R CB -0.277 29.933 30.300 -0.151 0.000 0.869 67 R HN 0.059 nan 8.270 nan 0.000 0.440 68 T N 0.201 114.678 114.554 -0.129 0.000 2.720 68 T HA -0.227 4.219 4.350 0.160 0.000 0.268 68 T C 1.287 176.000 174.700 0.023 0.000 1.037 68 T CA 1.758 63.799 62.100 -0.098 0.000 1.144 68 T CB -0.393 68.379 68.868 -0.161 0.000 0.864 68 T HN 0.428 nan 8.240 nan 0.000 0.444 69 Y N 1.744 122.007 120.300 -0.060 0.000 2.184 69 Y HA -0.006 4.640 4.550 0.159 0.000 0.290 69 Y C 2.739 178.525 175.900 -0.190 0.000 1.129 69 Y CA 1.380 59.440 58.100 -0.067 0.000 1.144 69 Y CB -0.162 38.279 38.460 -0.031 0.000 0.995 69 Y HN -0.070 nan 8.280 nan 0.000 0.513 70 R N 0.534 120.921 120.500 -0.189 0.000 2.103 70 R HA -0.228 4.208 4.340 0.160 0.000 0.242 70 R C 2.077 178.328 176.300 -0.081 0.000 1.142 70 R CA 1.969 58.019 56.100 -0.082 0.000 0.960 70 R CB -0.356 30.082 30.300 0.230 0.000 0.858 70 R HN 0.345 nan 8.270 nan 0.000 0.439 71 E N 0.976 121.123 120.200 -0.088 0.000 2.048 71 E HA -0.250 4.196 4.350 0.160 0.000 0.202 71 E C 2.040 178.578 176.600 -0.103 0.000 1.021 71 E CA 1.471 57.816 56.400 -0.092 0.000 0.825 71 E CB -0.479 29.152 29.700 -0.115 0.000 0.756 71 E HN 0.411 nan 8.360 nan 0.000 0.454 72 L N 0.484 121.627 121.223 -0.134 0.000 2.017 72 L HA -0.201 4.236 4.340 0.160 0.000 0.208 72 L C 2.644 179.438 176.870 -0.126 0.000 1.073 72 L CA 1.164 55.931 54.840 -0.122 0.000 0.745 72 L CB -0.151 41.851 42.059 -0.096 0.000 0.894 72 L HN 0.096 nan 8.230 nan 0.000 0.432 73 R N -0.490 119.851 120.500 -0.265 0.000 2.091 73 R HA -0.188 4.249 4.340 0.160 0.000 0.238 73 R C 2.046 178.376 176.300 0.050 0.000 1.136 73 R CA 1.217 57.210 56.100 -0.179 0.000 0.959 73 R CB -0.961 29.069 30.300 -0.450 0.000 0.856 73 R HN 0.263 nan 8.270 nan 0.000 0.437 74 L N 0.741 121.972 121.223 0.014 0.000 2.005 74 L HA -0.061 4.375 4.340 0.160 0.000 0.207 74 L C 2.338 179.201 176.870 -0.011 0.000 1.072 74 L CA 1.493 56.313 54.840 -0.034 0.000 0.744 74 L CB -0.711 41.343 42.059 -0.008 0.000 0.895 74 L HN 0.085 nan 8.230 nan 0.000 0.433 75 L N -1.078 120.144 121.223 -0.002 0.000 2.093 75 L HA -0.215 4.221 4.340 0.160 0.000 0.208 75 L C 2.432 179.349 176.870 0.078 0.000 1.085 75 L CA 1.051 55.904 54.840 0.021 0.000 0.755 75 L CB -0.591 41.458 42.059 -0.017 0.000 0.904 75 L HN 0.234 nan 8.230 nan 0.000 0.435 76 K N -0.879 119.583 120.400 0.103 0.000 2.211 76 K HA -0.238 4.178 4.320 0.160 0.000 0.204 76 K C 1.947 178.657 176.600 0.183 0.000 1.047 76 K CA 1.364 57.765 56.287 0.190 0.000 0.935 76 K CB -0.114 32.503 32.500 0.195 0.000 0.728 76 K HN 0.309 nan 8.250 nan 0.000 0.452 77 H N -0.581 118.518 119.070 0.048 0.000 2.486 77 H HA 0.169 4.822 4.556 0.160 0.000 0.287 77 H C 0.142 175.520 175.328 0.083 0.000 1.010 77 H CA 0.252 56.320 56.048 0.033 0.000 1.324 77 H CB 0.424 30.114 29.762 -0.120 0.000 1.446 77 H HN -0.104 nan 8.280 nan 0.000 0.537 78 M N 1.875 121.542 119.600 0.113 0.000 2.292 78 M HA 0.115 4.691 4.480 0.160 0.000 0.342 78 M C -0.633 175.713 176.300 0.076 0.000 1.538 78 M CA 0.793 56.194 55.300 0.169 0.000 1.163 78 M CB 0.238 32.917 32.600 0.132 0.000 1.823 78 M HN 0.168 nan 8.290 nan 0.000 0.462 79 K N 3.029 123.446 120.400 0.029 0.000 2.827 79 K HA 0.355 4.771 4.320 0.160 0.000 0.186 79 K C -1.193 175.228 176.600 -0.298 0.000 1.093 79 K CA -0.322 55.917 56.287 -0.079 0.000 0.993 79 K CB 1.016 33.502 32.500 -0.024 0.000 1.199 79 K HN 0.650 nan 8.250 nan 0.000 0.598 80 H N -0.661 118.125 119.070 -0.475 0.000 3.046 80 H HA 0.137 4.790 4.556 0.161 0.000 0.363 80 H C 0.351 175.497 175.328 -0.302 0.000 1.203 80 H CA -0.465 55.238 56.048 -0.575 0.000 1.169 80 H CB 1.505 30.592 29.762 -1.125 0.000 1.851 80 H HN 0.261 nan 8.280 nan 0.000 0.546 81 E N 1.951 121.847 120.200 -0.508 0.000 2.097 81 E HA -0.202 4.244 4.350 0.160 0.000 0.196 81 E C 0.286 176.823 176.600 -0.105 0.000 1.000 81 E CA 1.621 57.860 56.400 -0.269 0.000 0.804 81 E CB -0.009 29.517 29.700 -0.290 0.000 0.740 81 E HN 0.590 nan 8.360 nan 0.000 0.454 82 N N 0.012 118.764 118.700 0.086 0.000 2.313 82 N HA 0.069 4.905 4.740 0.160 0.000 0.207 82 N C -1.144 174.387 175.510 0.035 0.000 1.141 82 N CA -0.254 52.836 53.050 0.067 0.000 0.830 82 N CB 0.991 39.509 38.487 0.052 0.000 1.008 82 N HN -0.144 nan 8.380 nan 0.000 0.481 83 V N 1.159 121.099 119.914 0.044 0.000 2.709 83 V HA 0.258 4.474 4.120 0.160 0.000 0.308 83 V C 0.067 176.170 176.094 0.015 0.000 1.062 83 V CA -1.196 61.105 62.300 0.002 0.000 0.901 83 V CB 2.494 34.309 31.823 -0.012 0.000 1.003 83 V HN 0.142 nan 8.190 nan 0.000 0.425 84 I N 3.537 124.123 120.570 0.027 0.000 2.906 84 I HA 0.316 4.582 4.170 0.160 0.000 0.301 84 I C 0.822 176.974 176.117 0.059 0.000 1.221 84 I CA 1.071 62.401 61.300 0.050 0.000 1.435 84 I CB 0.217 38.241 38.000 0.039 0.000 1.345 84 I HN 0.804 nan 8.210 nan 0.000 0.558 85 G N 7.177 116.033 108.800 0.093 0.000 2.644 85 G HA2 0.505 4.561 3.960 0.160 0.000 0.307 85 G HA3 0.505 4.561 3.960 0.160 0.000 0.307 85 G C -1.202 173.744 174.900 0.076 0.000 1.250 85 G CA -0.896 44.257 45.100 0.088 0.000 0.996 85 G HN 0.583 nan 8.290 nan 0.000 0.489 86 L N 1.333 122.610 121.223 0.090 0.000 2.260 86 L HA 0.200 4.636 4.340 0.160 0.000 0.289 86 L C 0.715 177.665 176.870 0.134 0.000 1.057 86 L CA -0.792 54.083 54.840 0.059 0.000 0.811 86 L CB 1.523 43.620 42.059 0.062 0.000 1.184 86 L HN 0.363 nan 8.230 nan 0.000 0.429 87 L N 2.664 123.902 121.223 0.026 0.000 2.209 87 L HA 0.179 4.615 4.340 0.160 0.000 0.207 87 L C 0.348 177.338 176.870 0.200 0.000 1.094 87 L CA 1.249 56.129 54.840 0.067 0.000 0.790 87 L CB -0.504 41.505 42.059 -0.084 0.000 0.932 87 L HN 0.645 nan 8.230 nan 0.000 0.447 88 D N -2.996 117.391 120.400 -0.021 0.000 2.742 88 D HA 0.356 5.092 4.640 0.160 0.000 0.262 88 D C -1.624 174.397 176.300 -0.464 0.000 1.240 88 D CA -0.231 53.675 54.000 -0.157 0.000 0.752 88 D CB 1.710 42.649 40.800 0.232 0.000 1.290 88 D HN -0.283 nan 8.370 nan 0.000 0.420 89 V N 2.607 122.189 119.914 -0.553 0.000 2.777 89 V HA 0.894 5.110 4.120 0.160 0.000 0.306 89 V C -1.674 174.374 176.094 -0.078 0.000 1.112 89 V CA -0.471 61.585 62.300 -0.407 0.000 0.917 89 V CB 1.195 32.734 31.823 -0.473 0.000 1.018 89 V HN 0.566 nan 8.190 nan 0.000 0.426 90 F N 2.581 122.564 119.950 0.055 0.000 2.662 90 F HA 0.918 5.542 4.527 0.161 0.000 0.312 90 F C -0.692 175.300 175.800 0.319 0.000 1.113 90 F CA -0.729 57.384 58.000 0.188 0.000 0.951 90 F CB 1.802 40.934 39.000 0.220 0.000 1.344 90 F HN 0.541 nan 8.300 nan 0.000 0.462 91 T N 1.360 116.274 114.554 0.600 0.000 2.912 91 T HA 0.474 4.920 4.350 0.160 0.000 0.299 91 T C -2.255 172.610 174.700 0.275 0.000 1.052 91 T CA -1.877 60.543 62.100 0.533 0.000 0.996 91 T CB 1.892 71.125 68.868 0.608 0.000 1.070 91 T HN 0.547 nan 8.240 nan 0.000 0.465 92 P HA 0.129 nan 4.420 nan 0.000 0.225 92 P C 0.335 177.463 177.300 -0.287 0.000 1.148 92 P CA 0.166 62.888 63.100 -0.630 0.000 0.779 92 P CB -0.172 31.324 31.700 -0.342 0.000 0.780 93 A N 0.908 123.752 122.820 0.041 0.000 2.488 93 A HA 0.104 4.520 4.320 0.160 0.000 0.249 93 A C 1.428 179.084 177.584 0.119 0.000 1.083 93 A CA -0.142 51.970 52.037 0.126 0.000 0.768 93 A CB 0.113 19.302 19.000 0.315 0.000 1.017 93 A HN -0.030 nan 8.150 nan 0.000 0.496 94 R N 0.650 121.193 120.500 0.070 0.000 2.276 94 R HA 0.050 4.486 4.340 0.160 0.000 0.196 94 R C 0.159 176.529 176.300 0.117 0.000 0.961 94 R CA 1.127 57.272 56.100 0.075 0.000 1.024 94 R CB -0.141 30.180 30.300 0.035 0.000 0.940 94 R HN 0.912 nan 8.270 nan 0.000 0.480 95 S N -1.841 113.920 115.700 0.102 0.000 2.588 95 S HA 0.187 4.753 4.470 0.160 0.000 0.269 95 S C 0.571 175.016 174.600 -0.257 0.000 1.157 95 S CA -0.902 57.306 58.200 0.013 0.000 0.824 95 S CB 1.112 64.300 63.200 -0.019 0.000 1.126 95 S HN 0.001 nan 8.310 nan 0.000 0.464 96 L N 0.752 121.557 121.223 -0.697 0.000 2.043 96 L HA -0.165 4.271 4.340 0.160 0.000 0.212 96 L C 2.216 178.900 176.870 -0.310 0.000 1.075 96 L CA 2.192 56.498 54.840 -0.890 0.000 0.752 96 L CB -0.655 40.987 42.059 -0.694 0.000 0.891 96 L HN 0.870 nan 8.230 nan 0.000 0.432 97 E N -0.113 119.976 120.200 -0.186 0.000 2.085 97 E HA -0.270 4.176 4.350 0.160 0.000 0.194 97 E C 1.924 178.494 176.600 -0.050 0.000 0.994 97 E CA 1.414 57.757 56.400 -0.094 0.000 0.801 97 E CB -0.107 29.555 29.700 -0.064 0.000 0.743 97 E HN 0.491 nan 8.360 nan 0.000 0.453 98 E N -0.768 119.416 120.200 -0.027 0.000 2.474 98 E HA -0.016 4.430 4.350 0.160 0.000 0.194 98 E C -0.367 176.284 176.600 0.084 0.000 1.041 98 E CA -0.376 56.036 56.400 0.020 0.000 0.874 98 E CB 0.132 29.847 29.700 0.024 0.000 0.914 98 E HN 0.097 nan 8.360 nan 0.000 0.498 99 F N 1.397 121.284 119.950 -0.104 0.000 2.541 99 F HA 0.111 4.734 4.527 0.160 0.000 0.378 99 F C 0.718 176.554 175.800 0.060 0.000 1.068 99 F CA 0.468 58.453 58.000 -0.025 0.000 1.199 99 F CB 0.470 39.367 39.000 -0.172 0.000 1.091 99 F HN -0.093 nan 8.300 nan 0.000 0.555 100 N N 2.670 121.189 118.700 -0.301 0.000 2.026 100 N HA 0.015 4.852 4.740 0.160 0.000 0.239 100 N C -1.073 174.268 175.510 -0.282 0.000 1.283 100 N CA 0.077 52.996 53.050 -0.219 0.000 0.816 100 N CB 0.589 39.027 38.487 -0.082 0.000 1.263 100 N HN 0.539 nan 8.380 nan 0.000 0.470 101 D N 0.633 120.876 120.400 -0.261 0.000 2.433 101 D HA 0.450 5.186 4.640 0.160 0.000 0.236 101 D C -0.611 175.585 176.300 -0.174 0.000 1.026 101 D CA -0.318 53.518 54.000 -0.273 0.000 0.884 101 D CB 3.391 44.079 40.800 -0.187 0.000 1.384 101 D HN -0.318 nan 8.370 nan 0.000 0.477 102 V N 2.154 121.860 119.914 -0.347 0.000 2.577 102 V HA 0.291 4.507 4.120 0.160 0.000 0.303 102 V C -1.319 174.475 176.094 -0.500 0.000 1.042 102 V CA -0.739 61.441 62.300 -0.201 0.000 0.872 102 V CB 1.292 33.050 31.823 -0.107 0.000 0.998 102 V HN 0.397 nan 8.190 nan 0.000 0.423 103 Y N 4.710 124.699 120.300 -0.518 0.000 2.377 103 Y HA 0.744 5.390 4.550 0.161 0.000 0.339 103 Y C -0.055 175.418 175.900 -0.712 0.000 1.011 103 Y CA -0.992 56.667 58.100 -0.734 0.000 1.093 103 Y CB 1.574 39.345 38.460 -1.149 0.000 1.201 103 Y HN 0.418 nan 8.280 nan 0.000 0.455 104 L N 3.446 124.464 121.223 -0.342 0.000 2.334 104 L HA 0.782 5.218 4.340 0.160 0.000 0.276 104 L C -0.906 175.833 176.870 -0.218 0.000 1.014 104 L CA -1.116 53.553 54.840 -0.284 0.000 0.815 104 L CB 1.719 43.654 42.059 -0.207 0.000 1.268 104 L HN 0.304 nan 8.230 nan 0.000 0.428 105 V N 1.016 120.807 119.914 -0.205 0.000 2.487 105 V HA 0.696 4.912 4.120 0.160 0.000 0.298 105 V C 0.049 176.078 176.094 -0.108 0.000 1.028 105 V CA -0.389 61.822 62.300 -0.148 0.000 0.860 105 V CB 1.806 33.533 31.823 -0.160 0.000 0.991 105 V HN 0.946 nan 8.190 nan 0.000 0.427 106 T N 0.163 114.668 114.554 -0.083 0.000 2.865 106 T HA 0.507 4.954 4.350 0.160 0.000 0.294 106 T C -0.473 174.180 174.700 -0.078 0.000 1.119 106 T CA -0.839 61.217 62.100 -0.073 0.000 1.007 106 T CB 1.467 70.332 68.868 -0.004 0.000 1.225 106 T HN 0.578 nan 8.240 nan 0.000 0.515 107 H N 1.554 120.639 119.070 0.026 0.000 3.034 107 H HA 0.216 4.868 4.556 0.160 0.000 0.324 107 H C 0.202 175.546 175.328 0.026 0.000 1.015 107 H CA -0.208 55.857 56.048 0.029 0.000 1.429 107 H CB 0.398 30.172 29.762 0.021 0.000 1.429 107 H HN 0.543 nan 8.280 nan 0.000 0.585 108 L N 1.586 122.895 121.223 0.143 0.000 2.380 108 L HA 0.327 4.763 4.340 0.160 0.000 0.273 108 L C -0.009 176.919 176.870 0.096 0.000 1.138 108 L CA 0.150 55.050 54.840 0.100 0.000 0.832 108 L CB 0.442 42.549 42.059 0.079 0.000 1.124 108 L HN 0.409 nan 8.230 nan 0.000 0.454 109 M N 2.319 121.957 119.600 0.063 0.000 2.383 109 M HA 0.393 4.969 4.480 0.160 0.000 0.325 109 M C 1.205 177.520 176.300 0.026 0.000 1.092 109 M CA -0.384 54.937 55.300 0.036 0.000 0.961 109 M CB 1.809 34.416 32.600 0.011 0.000 1.672 109 M HN 0.899 nan 8.290 nan 0.000 0.438 110 G N 2.304 111.117 108.800 0.022 0.000 2.739 110 G HA2 -0.028 4.028 3.960 0.160 0.000 0.216 110 G HA3 -0.028 4.028 3.960 0.160 0.000 0.216 110 G C 0.481 175.387 174.900 0.009 0.000 1.298 110 G CA 0.975 46.086 45.100 0.018 0.000 0.804 110 G HN 0.806 nan 8.290 nan 0.000 0.623 111 A N 0.130 122.950 122.820 0.000 0.000 2.269 111 A HA 0.598 5.015 4.320 0.160 0.000 0.319 111 A C -0.219 177.356 177.584 -0.014 0.000 1.110 111 A CA 0.117 52.150 52.037 -0.006 0.000 0.847 111 A CB 0.879 19.873 19.000 -0.010 0.000 1.161 111 A HN 0.556 nan 8.150 nan 0.000 0.497 112 D N -0.509 119.881 120.400 -0.018 0.000 2.387 112 D HA 0.201 4.937 4.640 0.160 0.000 0.255 112 D C 0.864 177.141 176.300 -0.037 0.000 1.081 112 D CA -0.805 53.176 54.000 -0.031 0.000 0.994 112 D CB 0.507 41.290 40.800 -0.029 0.000 1.127 112 D HN 0.220 nan 8.370 nan 0.000 0.513 113 L N 0.519 121.709 121.223 -0.055 0.000 2.265 113 L HA -0.108 4.328 4.340 0.160 0.000 0.215 113 L C 1.431 178.278 176.870 -0.039 0.000 1.117 113 L CA 1.345 56.149 54.840 -0.059 0.000 0.782 113 L CB -0.729 41.278 42.059 -0.086 0.000 0.914 113 L HN 0.581 nan 8.230 nan 0.000 0.441 114 N N -0.047 118.633 118.700 -0.032 0.000 2.104 114 N HA -0.235 4.601 4.740 0.160 0.000 0.190 114 N C 1.382 176.898 175.510 0.010 0.000 1.024 114 N CA 1.727 54.775 53.050 -0.003 0.000 0.853 114 N CB 0.103 38.590 38.487 -0.000 0.000 1.008 114 N HN 0.550 nan 8.380 nan 0.000 0.424 115 N N 0.818 119.518 118.700 0.000 0.000 2.028 115 N HA -0.114 4.722 4.740 0.160 0.000 0.194 115 N C 1.672 177.182 175.510 0.001 0.000 1.050 115 N CA 1.142 54.194 53.050 0.004 0.000 0.848 115 N CB -0.117 38.370 38.487 -0.001 0.000 1.038 115 N HN 0.123 nan 8.380 nan 0.000 0.423 116 I N 1.522 122.085 120.570 -0.012 0.000 2.227 116 I HA -0.261 4.005 4.170 0.160 0.000 0.250 116 I C 2.130 178.240 176.117 -0.012 0.000 1.087 116 I CA 1.249 62.536 61.300 -0.022 0.000 1.352 116 I CB -1.538 36.437 38.000 -0.042 0.000 1.043 116 I HN 0.037 nan 8.210 nan 0.000 0.425 117 V N 1.669 121.583 119.914 0.000 0.000 2.222 117 V HA -0.223 3.993 4.120 0.160 0.000 0.240 117 V C 1.043 177.153 176.094 0.026 0.000 1.040 117 V CA 1.890 64.201 62.300 0.017 0.000 0.988 117 V CB -0.914 30.931 31.823 0.036 0.000 0.633 117 V HN 0.432 nan 8.190 nan 0.000 0.452 118 K N 1.559 121.980 120.400 0.034 0.000 2.187 118 K HA 0.408 4.824 4.320 0.160 0.000 0.242 118 K C 0.017 176.633 176.600 0.028 0.000 1.179 118 K CA 0.585 56.893 56.287 0.036 0.000 1.097 118 K CB -0.104 32.425 32.500 0.048 0.000 1.634 118 K HN 0.684 nan 8.250 nan 0.000 0.335 119 C N -2.251 117.062 119.300 0.022 0.000 4.971 119 C HA 0.090 4.647 4.460 0.160 0.000 0.324 119 C C -0.028 174.973 174.990 0.018 0.000 1.969 119 C CA -0.648 58.382 59.018 0.019 0.000 1.764 119 C CB -0.919 26.831 27.740 0.017 0.000 1.960 119 C HN 0.671 nan 8.230 nan 0.000 0.487 120 Q N 1.657 121.467 119.800 0.017 0.000 2.297 120 Q HA 0.603 5.039 4.340 0.160 0.000 0.268 120 Q C -1.099 174.924 176.000 0.037 0.000 1.045 120 Q CA -0.328 55.485 55.803 0.017 0.000 0.861 120 Q CB 1.159 29.892 28.738 -0.009 0.000 1.344 120 Q HN 0.307 nan 8.270 nan 0.000 0.452 121 K N 3.475 123.911 120.400 0.061 0.000 2.414 121 K HA 0.355 4.772 4.320 0.160 0.000 0.251 121 K C -0.796 175.899 176.600 0.158 0.000 1.037 121 K CA -0.255 56.084 56.287 0.085 0.000 0.980 121 K CB 0.547 33.089 32.500 0.070 0.000 1.280 121 K HN 0.603 nan 8.250 nan 0.000 0.451 122 L N 3.149 124.471 121.223 0.165 0.000 2.342 122 L HA 0.126 4.562 4.340 0.160 0.000 0.285 122 L C 0.406 177.404 176.870 0.213 0.000 1.095 122 L CA -0.141 54.874 54.840 0.291 0.000 0.843 122 L CB 0.201 42.375 42.059 0.191 0.000 1.201 122 L HN 0.469 nan 8.230 nan 0.000 0.445 123 T N 1.436 116.089 114.554 0.164 0.000 2.934 123 T HA -0.130 4.317 4.350 0.160 0.000 0.321 123 T C 1.138 175.854 174.700 0.027 0.000 1.080 123 T CA -0.064 62.010 62.100 -0.043 0.000 1.132 123 T CB 0.773 69.425 68.868 -0.359 0.000 1.039 123 T HN 0.603 nan 8.240 nan 0.000 0.543 124 D N 1.116 121.537 120.400 0.036 0.000 2.149 124 D HA -0.163 4.573 4.640 0.160 0.000 0.194 124 D C 1.752 178.097 176.300 0.074 0.000 1.001 124 D CA 1.600 55.655 54.000 0.090 0.000 0.849 124 D CB -0.174 40.678 40.800 0.087 0.000 0.939 124 D HN 0.744 nan 8.370 nan 0.000 0.449 125 D N -1.628 118.768 120.400 -0.007 0.000 2.178 125 D HA -0.195 4.542 4.640 0.160 0.000 0.201 125 D C 1.748 178.120 176.300 0.121 0.000 0.980 125 D CA 1.078 55.095 54.000 0.027 0.000 0.842 125 D CB -0.009 40.766 40.800 -0.042 0.000 0.948 125 D HN 0.317 nan 8.370 nan 0.000 0.472 126 H N -0.682 118.466 119.070 0.129 0.000 2.357 126 H HA -0.016 4.636 4.556 0.160 0.000 0.301 126 H C 2.324 177.735 175.328 0.138 0.000 1.082 126 H CA 1.175 57.309 56.048 0.143 0.000 1.342 126 H CB -0.470 29.355 29.762 0.106 0.000 1.389 126 H HN 0.132 nan 8.280 nan 0.000 0.511 127 V N 1.149 121.221 119.914 0.263 0.000 2.358 127 V HA -0.236 3.980 4.120 0.160 0.000 0.246 127 V C 2.394 178.656 176.094 0.280 0.000 1.047 127 V CA 1.502 63.941 62.300 0.233 0.000 1.035 127 V CB -0.563 31.392 31.823 0.219 0.000 0.658 127 V HN 0.352 nan 8.190 nan 0.000 0.452 128 Q N -0.785 119.148 119.800 0.221 0.000 2.062 128 Q HA -0.273 4.163 4.340 0.160 0.000 0.209 128 Q C 2.183 178.270 176.000 0.146 0.000 0.996 128 Q CA 2.467 58.361 55.803 0.152 0.000 0.859 128 Q CB -0.346 28.388 28.738 -0.007 0.000 0.920 128 Q HN 0.641 nan 8.270 nan 0.000 0.415 129 F N 0.300 120.088 119.950 -0.270 0.000 2.206 129 F HA -0.111 4.513 4.527 0.162 0.000 0.298 129 F C 1.682 177.387 175.800 -0.158 0.000 1.090 129 F CA 0.692 58.367 58.000 -0.542 0.000 1.323 129 F CB -0.091 38.657 39.000 -0.420 0.000 1.028 129 F HN 0.012 nan 8.300 nan 0.000 0.492 130 L N 0.155 121.304 121.223 -0.123 0.000 2.044 130 L HA -0.135 4.301 4.340 0.160 0.000 0.205 130 L C 2.342 179.126 176.870 -0.142 0.000 1.075 130 L CA 1.261 55.976 54.840 -0.208 0.000 0.747 130 L CB -1.266 40.752 42.059 -0.069 0.000 0.903 130 L HN 0.084 nan 8.230 nan 0.000 0.435 131 I N -1.677 118.910 120.570 0.028 0.000 2.439 131 I HA -0.279 3.987 4.170 0.160 0.000 0.251 131 I C 2.459 178.498 176.117 -0.131 0.000 1.139 131 I CA 0.951 62.286 61.300 0.059 0.000 1.438 131 I CB -1.274 36.908 38.000 0.303 0.000 1.085 131 I HN 0.286 nan 8.210 nan 0.000 0.427 132 Y N 2.283 122.407 120.300 -0.293 0.000 2.181 132 Y HA -0.262 4.385 4.550 0.161 0.000 0.288 132 Y C 2.626 178.286 175.900 -0.401 0.000 1.146 132 Y CA 1.850 59.592 58.100 -0.597 0.000 1.164 132 Y CB -0.281 37.966 38.460 -0.354 0.000 0.982 132 Y HN 0.225 nan 8.280 nan 0.000 0.515 133 Q N -0.149 119.416 119.800 -0.393 0.000 2.167 133 Q HA -0.120 4.317 4.340 0.160 0.000 0.202 133 Q C 2.257 178.052 176.000 -0.342 0.000 0.970 133 Q CA 1.791 57.358 55.803 -0.394 0.000 0.855 133 Q CB -0.091 28.408 28.738 -0.399 0.000 0.911 133 Q HN 0.575 nan 8.270 nan 0.000 0.438 134 I N 0.371 120.756 120.570 -0.310 0.000 2.163 134 I HA -0.281 3.985 4.170 0.160 0.000 0.240 134 I C 2.072 178.012 176.117 -0.295 0.000 1.081 134 I CA 1.038 62.182 61.300 -0.260 0.000 1.353 134 I CB -0.244 37.631 38.000 -0.207 0.000 1.054 134 I HN 0.159 nan 8.210 nan 0.000 0.407 135 L N 0.228 121.243 121.223 -0.346 0.000 2.042 135 L HA -0.237 4.199 4.340 0.160 0.000 0.210 135 L C 2.774 179.424 176.870 -0.367 0.000 1.076 135 L CA 1.449 56.079 54.840 -0.350 0.000 0.749 135 L CB -0.652 41.161 42.059 -0.412 0.000 0.893 135 L HN 0.194 nan 8.230 nan 0.000 0.432 136 R N 0.160 120.376 120.500 -0.473 0.000 2.080 136 R HA -0.157 4.280 4.340 0.160 0.000 0.236 136 R C 2.319 178.450 176.300 -0.282 0.000 1.137 136 R CA 1.652 57.532 56.100 -0.367 0.000 0.943 136 R CB -0.598 29.437 30.300 -0.442 0.000 0.846 136 R HN 0.418 nan 8.270 nan 0.000 0.431 137 G N 0.745 109.361 108.800 -0.306 0.000 2.418 137 G HA2 -0.232 3.824 3.960 0.160 0.000 0.217 137 G HA3 -0.232 3.824 3.960 0.160 0.000 0.217 137 G C 1.237 175.932 174.900 -0.342 0.000 1.158 137 G CA 0.331 45.174 45.100 -0.428 0.000 0.771 137 G HN 0.185 nan 8.290 nan 0.000 0.545 138 L N 0.726 121.753 121.223 -0.326 0.000 2.093 138 L HA 0.071 4.507 4.340 0.160 0.000 0.208 138 L C 2.660 179.273 176.870 -0.428 0.000 1.085 138 L CA 1.551 56.122 54.840 -0.449 0.000 0.755 138 L CB -0.624 41.139 42.059 -0.492 0.000 0.904 138 L HN 0.197 nan 8.230 nan 0.000 0.435 139 K N -1.473 118.777 120.400 -0.250 0.000 2.044 139 K HA -0.289 4.127 4.320 0.160 0.000 0.210 139 K C 2.303 178.866 176.600 -0.061 0.000 1.049 139 K CA 2.072 58.297 56.287 -0.103 0.000 0.927 139 K CB -0.423 32.044 32.500 -0.055 0.000 0.713 139 K HN 0.274 nan 8.250 nan 0.000 0.443 140 Y N 1.596 121.749 120.300 -0.245 0.000 2.070 140 Y HA -0.283 4.363 4.550 0.160 0.000 0.280 140 Y C 2.058 177.886 175.900 -0.120 0.000 1.148 140 Y CA 1.716 59.685 58.100 -0.218 0.000 1.125 140 Y CB -0.295 37.851 38.460 -0.524 0.000 0.975 140 Y HN 0.017 nan 8.280 nan 0.000 0.492 141 I N 0.480 121.003 120.570 -0.078 0.000 2.118 141 I HA -0.389 3.877 4.170 0.160 0.000 0.241 141 I C 2.435 178.570 176.117 0.030 0.000 1.070 141 I CA 2.030 63.303 61.300 -0.045 0.000 1.327 141 I CB -1.843 36.147 38.000 -0.017 0.000 1.034 141 I HN 0.455 nan 8.210 nan 0.000 0.405 142 H N 0.192 119.228 119.070 -0.056 0.000 2.423 142 H HA -0.081 4.571 4.556 0.160 0.000 0.297 142 H C 2.343 177.646 175.328 -0.043 0.000 1.075 142 H CA 1.151 57.182 56.048 -0.028 0.000 1.342 142 H CB 0.157 29.912 29.762 -0.011 0.000 1.395 142 H HN 0.402 nan 8.280 nan 0.000 0.530 143 S N 0.478 116.198 115.700 0.034 0.000 2.507 143 S HA 0.006 4.572 4.470 0.160 0.000 0.235 143 S C 1.929 176.506 174.600 -0.038 0.000 0.988 143 S CA 0.541 58.731 58.200 -0.017 0.000 0.944 143 S CB 0.120 63.288 63.200 -0.053 0.000 0.762 143 S HN 0.402 nan 8.310 nan 0.000 0.526 144 A N 0.434 123.220 122.820 -0.057 0.000 2.308 144 A HA 0.400 4.816 4.320 0.160 0.000 0.217 144 A C 0.522 178.164 177.584 0.097 0.000 1.216 144 A CA 0.296 52.340 52.037 0.011 0.000 0.864 144 A CB -0.411 18.554 19.000 -0.058 0.000 0.902 144 A HN 0.473 nan 8.150 nan 0.000 0.499 145 D N -1.338 119.104 120.400 0.070 0.000 2.809 145 D HA -0.113 4.623 4.640 0.160 0.000 0.234 145 D C -0.620 175.740 176.300 0.100 0.000 1.111 145 D CA 0.647 54.689 54.000 0.070 0.000 0.726 145 D CB -1.206 39.630 40.800 0.060 0.000 1.089 145 D HN 0.507 nan 8.370 nan 0.000 0.436 146 I N 0.993 121.631 120.570 0.113 0.000 2.378 146 I HA 0.421 4.687 4.170 0.160 0.000 0.291 146 I C 0.394 176.613 176.117 0.170 0.000 0.992 146 I CA -0.857 60.520 61.300 0.128 0.000 1.154 146 I CB 1.487 39.541 38.000 0.089 0.000 1.315 146 I HN -0.045 nan 8.210 nan 0.000 0.448 147 I N 4.990 125.639 120.570 0.132 0.000 2.354 147 I HA 0.208 4.474 4.170 0.160 0.000 0.292 147 I C 0.909 177.138 176.117 0.187 0.000 0.989 147 I CA -0.466 60.929 61.300 0.159 0.000 1.188 147 I CB 1.648 39.701 38.000 0.089 0.000 1.342 147 I HN 0.698 nan 8.210 nan 0.000 0.457 148 H N 6.267 125.418 119.070 0.135 0.000 2.307 148 H HA 0.003 4.654 4.556 0.158 0.000 0.303 148 H C 1.154 176.517 175.328 0.059 0.000 1.073 148 H CA 1.917 58.013 56.048 0.081 0.000 1.338 148 H CB 0.304 30.103 29.762 0.061 0.000 1.389 148 H HN 0.616 nan 8.280 nan 0.000 0.503 149 R N -1.588 119.084 120.500 0.286 0.000 3.746 149 R HA -0.202 4.235 4.340 0.160 0.000 0.465 149 R C -0.444 175.966 176.300 0.183 0.000 0.725 149 R CA 1.368 57.553 56.100 0.142 0.000 1.545 149 R CB -1.603 28.731 30.300 0.057 0.000 2.197 149 R HN 0.432 nan 8.270 nan 0.000 0.438 150 D N 0.427 121.074 120.400 0.412 0.000 2.945 150 D HA 0.255 4.991 4.640 0.160 0.000 0.366 150 D C -0.751 175.653 176.300 0.173 0.000 1.352 150 D CA -0.205 53.963 54.000 0.279 0.000 0.810 150 D CB 0.426 41.346 40.800 0.201 0.000 1.170 150 D HN 0.089 nan 8.370 nan 0.000 0.461 151 L N 2.196 123.357 121.223 -0.103 0.000 2.418 151 L HA 0.253 4.689 4.340 0.160 0.000 0.274 151 L C 0.196 176.953 176.870 -0.188 0.000 1.135 151 L CA 0.455 55.060 54.840 -0.392 0.000 0.870 151 L CB 0.162 42.002 42.059 -0.365 0.000 1.154 151 L HN 0.202 nan 8.230 nan 0.000 0.462 152 K N 3.164 123.406 120.400 -0.264 0.000 2.548 152 K HA 0.473 4.889 4.320 0.160 0.000 0.282 152 K C -2.735 173.624 176.600 -0.403 0.000 1.006 152 K CA -1.679 54.321 56.287 -0.478 0.000 0.892 152 K CB 1.222 33.539 32.500 -0.303 0.000 1.499 152 K HN -0.033 nan 8.250 nan 0.000 0.433 153 P HA -0.264 nan 4.420 nan 0.000 0.216 153 P C 1.307 178.518 177.300 -0.148 0.000 1.154 153 P CA 2.198 65.144 63.100 -0.256 0.000 0.865 153 P CB 0.010 31.592 31.700 -0.196 0.000 0.789 154 S N -2.173 113.456 115.700 -0.118 0.000 2.469 154 S HA -0.077 4.490 4.470 0.160 0.000 0.238 154 S C 1.474 176.045 174.600 -0.050 0.000 0.998 154 S CA 0.964 59.127 58.200 -0.062 0.000 0.957 154 S CB -0.950 62.227 63.200 -0.037 0.000 0.764 154 S HN 0.083 nan 8.310 nan 0.000 0.514 155 N N 1.011 119.671 118.700 -0.068 0.000 2.251 155 N HA 0.376 5.212 4.740 0.160 0.000 0.217 155 N C -0.989 174.488 175.510 -0.055 0.000 1.124 155 N CA 0.095 53.128 53.050 -0.028 0.000 0.843 155 N CB 0.288 38.784 38.487 0.014 0.000 1.024 155 N HN 0.463 nan 8.380 nan 0.000 0.501 156 L N 0.574 121.748 121.223 -0.081 0.000 2.377 156 L HA 0.558 4.995 4.340 0.160 0.000 0.270 156 L C -0.188 176.641 176.870 -0.069 0.000 0.991 156 L CA -0.909 53.877 54.840 -0.090 0.000 0.851 156 L CB 1.712 43.694 42.059 -0.128 0.000 1.218 156 L HN -0.135 nan 8.230 nan 0.000 0.420 157 A N 3.746 126.535 122.820 -0.052 0.000 2.409 157 A HA 0.648 5.065 4.320 0.160 0.000 0.267 157 A C -0.164 177.386 177.584 -0.057 0.000 1.127 157 A CA -0.193 51.819 52.037 -0.040 0.000 0.795 157 A CB 0.440 19.428 19.000 -0.021 0.000 1.061 157 A HN 0.422 nan 8.150 nan 0.000 0.502 158 V N 4.345 124.229 119.914 -0.050 0.000 2.540 158 V HA 0.307 4.523 4.120 0.160 0.000 0.302 158 V C 0.129 176.205 176.094 -0.030 0.000 1.035 158 V CA -0.955 61.312 62.300 -0.055 0.000 0.873 158 V CB 1.538 33.322 31.823 -0.064 0.000 0.992 158 V HN 1.102 nan 8.190 nan 0.000 0.428 159 N N 3.245 121.932 118.700 -0.022 0.000 2.452 159 N HA 0.211 5.047 4.740 0.160 0.000 0.296 159 N C 0.678 176.192 175.510 0.008 0.000 1.304 159 N CA -0.334 52.715 53.050 -0.002 0.000 0.956 159 N CB 0.406 38.895 38.487 0.003 0.000 1.106 159 N HN 0.592 nan 8.380 nan 0.000 0.555 160 E N -1.454 118.757 120.200 0.019 0.000 2.216 160 E HA -0.050 4.396 4.350 0.160 0.000 0.192 160 E C -0.180 176.441 176.600 0.035 0.000 0.988 160 E CA 0.757 57.170 56.400 0.021 0.000 0.834 160 E CB -0.052 29.661 29.700 0.022 0.000 0.772 160 E HN 0.525 nan 8.360 nan 0.000 0.479 161 D N -0.177 120.256 120.400 0.056 0.000 2.395 161 D HA 0.097 4.833 4.640 0.160 0.000 0.226 161 D C -0.160 176.248 176.300 0.180 0.000 1.146 161 D CA -0.097 53.959 54.000 0.094 0.000 0.830 161 D CB -0.156 40.694 40.800 0.083 0.000 0.958 161 D HN 0.058 nan 8.370 nan 0.000 0.501 162 C N 1.246 120.621 119.300 0.124 0.000 4.397 162 C HA -0.183 4.373 4.460 0.160 0.000 0.291 162 C C 0.606 175.637 174.990 0.070 0.000 1.408 162 C CA 0.026 59.118 59.018 0.123 0.000 1.971 162 C CB -2.173 25.692 27.740 0.207 0.000 1.258 162 C HN 0.382 nan 8.230 nan 0.000 0.795 163 E N -0.244 119.996 120.200 0.066 0.000 2.366 163 E HA 0.541 4.987 4.350 0.160 0.000 0.266 163 E C -0.093 176.435 176.600 -0.121 0.000 1.051 163 E CA -0.165 56.210 56.400 -0.042 0.000 0.884 163 E CB 1.281 30.999 29.700 0.030 0.000 1.006 163 E HN 0.603 nan 8.360 nan 0.000 0.417 164 L N 1.822 122.936 121.223 -0.182 0.000 2.436 164 L HA 0.456 4.893 4.340 0.160 0.000 0.268 164 L C -1.395 175.394 176.870 -0.136 0.000 0.974 164 L CA -0.615 54.122 54.840 -0.172 0.000 0.826 164 L CB 1.438 43.351 42.059 -0.243 0.000 1.291 164 L HN 0.388 nan 8.230 nan 0.000 0.406 165 K N 5.461 125.801 120.400 -0.100 0.000 2.345 165 K HA 0.553 4.969 4.320 0.160 0.000 0.255 165 K C -1.028 175.535 176.600 -0.062 0.000 0.934 165 K CA -0.628 55.617 56.287 -0.070 0.000 0.801 165 K CB 2.378 34.850 32.500 -0.046 0.000 1.137 165 K HN 0.517 nan 8.250 nan 0.000 0.424 166 I N 4.849 125.386 120.570 -0.056 0.000 2.575 166 I HA 0.182 4.448 4.170 0.160 0.000 0.285 166 I C -0.305 175.826 176.117 0.023 0.000 1.085 166 I CA -0.390 60.888 61.300 -0.037 0.000 1.403 166 I CB 0.263 38.233 38.000 -0.051 0.000 1.409 166 I HN 0.390 nan 8.210 nan 0.000 0.557 167 L N 3.219 124.484 121.223 0.070 0.000 2.669 167 L HA 0.697 5.133 4.340 0.160 0.000 0.255 167 L C -1.222 175.754 176.870 0.177 0.000 1.123 167 L CA -0.806 54.089 54.840 0.091 0.000 0.941 167 L CB 0.861 42.942 42.059 0.036 0.000 1.552 167 L HN 0.270 nan 8.230 nan 0.000 0.394 168 D N -0.719 119.715 120.400 0.057 0.000 2.542 168 D HA 0.419 5.155 4.640 0.160 0.000 0.252 168 D C 0.458 176.750 176.300 -0.013 0.000 1.222 168 D CA -0.407 53.597 54.000 0.006 0.000 0.895 168 D CB 2.169 42.870 40.800 -0.165 0.000 1.207 168 D HN 0.536 nan 8.370 nan 0.000 0.558 169 R N 1.776 122.278 120.500 0.004 0.000 2.096 169 R HA 0.073 4.509 4.340 0.160 0.000 0.235 169 R C 1.623 177.902 176.300 -0.034 0.000 1.127 169 R CA 1.651 57.743 56.100 -0.012 0.000 0.968 169 R CB -0.216 30.081 30.300 -0.005 0.000 0.861 169 R HN 0.506 nan 8.270 nan 0.000 0.440 170 G N -0.879 107.896 108.800 -0.042 0.000 2.543 170 G HA2 0.172 4.229 3.960 0.160 0.000 0.221 170 G HA3 0.172 4.229 3.960 0.160 0.000 0.221 170 G C 0.221 175.107 174.900 -0.023 0.000 1.902 170 G CA -0.381 44.703 45.100 -0.026 0.000 0.838 170 G HN 0.139 nan 8.290 nan 0.000 0.650 185 T N 0.005 114.446 114.554 -0.189 0.000 2.904 185 T HA -0.115 4.331 4.350 0.160 0.000 0.267 185 T C 1.830 176.583 174.700 0.088 0.000 1.059 185 T CA 2.012 64.122 62.100 0.018 0.000 1.137 185 T CB -0.390 68.491 68.868 0.021 0.000 0.879 185 T HN 0.696 nan 8.240 nan 0.000 0.467 186 R N -0.839 119.651 120.500 -0.017 0.000 2.241 186 R HA -0.101 4.335 4.340 0.160 0.000 0.224 186 R C 1.538 177.944 176.300 0.176 0.000 1.101 186 R CA 1.094 57.224 56.100 0.050 0.000 0.995 186 R CB -0.408 29.900 30.300 0.013 0.000 0.870 186 R HN 0.440 nan 8.270 nan 0.000 0.463 187 W N 0.145 121.388 121.300 -0.096 0.000 2.595 187 W HA -0.036 4.713 4.660 0.149 0.000 0.257 187 W C 0.566 176.771 176.519 -0.525 0.000 1.267 187 W CA 0.446 57.565 57.345 -0.378 0.000 1.300 187 W CB -0.381 28.697 29.460 -0.636 0.000 1.120 187 W HN 0.197 nan 8.180 nan 0.000 0.618 188 Y N -1.124 119.398 120.300 0.370 0.000 2.500 188 Y HA 0.292 4.939 4.550 0.162 0.000 0.246 188 Y C 1.147 177.256 175.900 0.350 0.000 1.146 188 Y CA -0.779 57.516 58.100 0.325 0.000 1.230 188 Y CB -0.221 38.357 38.460 0.197 0.000 1.214 188 Y HN -0.449 nan 8.280 nan 0.000 0.526 189 R N 1.744 122.441 120.500 0.328 0.000 2.438 189 R HA 0.464 4.900 4.340 0.160 0.000 0.287 189 R C 0.321 176.616 176.300 -0.009 0.000 1.077 189 R CA -0.120 56.073 56.100 0.154 0.000 1.034 189 R CB 0.809 31.134 30.300 0.041 0.000 0.993 189 R HN 0.194 nan 8.270 nan 0.000 0.459 190 A N 5.601 128.308 122.820 -0.188 0.000 2.498 190 A HA 0.145 4.562 4.320 0.160 0.000 0.239 190 A C -1.166 175.995 177.584 -0.705 0.000 1.068 190 A CA -1.135 50.456 52.037 -0.743 0.000 0.766 190 A CB 0.035 18.787 19.000 -0.412 0.000 1.003 190 A HN 0.493 nan 8.150 nan 0.000 0.497 191 P HA -0.276 nan 4.420 nan 0.000 0.216 191 P C 1.255 178.351 177.300 -0.340 0.000 1.157 191 P CA 1.882 64.631 63.100 -0.585 0.000 0.880 191 P CB -0.046 31.267 31.700 -0.644 0.000 0.791 192 E N 0.447 120.382 120.200 -0.442 0.000 2.118 192 E HA -0.178 4.268 4.350 0.160 0.000 0.195 192 E C 2.018 178.666 176.600 0.081 0.000 0.992 192 E CA 1.286 57.517 56.400 -0.283 0.000 0.804 192 E CB -1.154 28.154 29.700 -0.654 0.000 0.741 192 E HN 0.220 nan 8.360 nan 0.000 0.458 193 I N 0.675 121.142 120.570 -0.171 0.000 2.361 193 I HA -0.170 4.096 4.170 0.160 0.000 0.251 193 I C 2.517 178.664 176.117 0.050 0.000 1.133 193 I CA 1.127 62.290 61.300 -0.227 0.000 1.413 193 I CB -0.628 37.146 38.000 -0.377 0.000 1.073 193 I HN 0.176 nan 8.210 nan 0.000 0.424 194 M N -0.382 119.242 119.600 0.041 0.000 2.509 194 M HA 0.058 4.634 4.480 0.160 0.000 0.250 194 M C 1.704 178.215 176.300 0.351 0.000 1.132 194 M CA 0.651 56.047 55.300 0.160 0.000 1.080 194 M CB 0.267 32.808 32.600 -0.099 0.000 1.408 194 M HN 0.163 nan 8.290 nan 0.000 0.484 195 L N -0.465 120.934 121.223 0.292 0.000 2.607 195 L HA 0.141 4.578 4.340 0.160 0.000 0.228 195 L C 0.082 177.121 176.870 0.281 0.000 1.123 195 L CA -0.147 54.883 54.840 0.316 0.000 0.890 195 L CB -0.338 41.960 42.059 0.398 0.000 1.103 195 L HN 0.373 nan 8.230 nan 0.000 0.468 196 N N -0.630 118.267 118.700 0.328 0.000 2.746 196 N HA -0.256 4.580 4.740 0.160 0.000 0.250 196 N C 0.665 176.347 175.510 0.287 0.000 1.055 196 N CA 0.188 53.423 53.050 0.309 0.000 0.699 196 N CB -0.979 37.599 38.487 0.153 0.000 0.919 196 N HN 0.441 nan 8.380 nan 0.000 0.548 197 W N 0.626 122.057 121.300 0.218 0.000 2.425 197 W HA -0.165 4.558 4.660 0.104 0.000 0.277 197 W C 1.245 177.638 176.519 -0.210 0.000 1.231 197 W CA 1.331 58.709 57.345 0.054 0.000 1.248 197 W CB -0.094 29.467 29.460 0.169 0.000 1.117 197 W HN 0.516 nan 8.180 nan 0.000 0.568 198 M N -2.244 117.169 119.600 -0.310 0.000 2.845 198 M HA -0.297 4.279 4.480 0.160 0.000 0.161 198 M C -0.341 175.591 176.300 -0.612 0.000 0.677 198 M CA 1.761 56.674 55.300 -0.646 0.000 0.616 198 M CB -2.197 30.161 32.600 -0.403 0.000 2.246 198 M HN -0.072 nan 8.290 nan 0.000 0.267 199 H N 0.155 119.103 119.070 -0.203 0.000 2.788 199 H HA 0.492 5.147 4.556 0.165 0.000 0.254 199 H C -0.860 174.493 175.328 0.041 0.000 1.541 199 H CA -0.238 55.774 56.048 -0.059 0.000 1.295 199 H CB -0.623 29.199 29.762 0.100 0.000 1.592 199 H HN 0.192 nan 8.280 nan 0.000 0.545 200 Y N 1.984 122.394 120.300 0.184 0.000 2.326 200 Y HA 0.113 4.745 4.550 0.136 0.000 0.337 200 Y C 1.233 177.151 175.900 0.030 0.000 1.023 200 Y CA -1.280 56.866 58.100 0.077 0.000 1.143 200 Y CB 0.594 39.088 38.460 0.057 0.000 1.183 200 Y HN 0.480 nan 8.280 nan 0.000 0.485 201 N N 2.235 121.020 118.700 0.142 0.000 2.458 201 N HA 0.084 4.920 4.740 0.160 0.000 0.271 201 N C 0.326 175.834 175.510 -0.005 0.000 1.210 201 N CA -0.403 52.673 53.050 0.043 0.000 0.978 201 N CB 0.920 39.411 38.487 0.007 0.000 1.206 201 N HN 0.736 nan 8.380 nan 0.000 0.536 202 Q N -0.653 119.080 119.800 -0.111 0.000 2.226 202 Q HA -0.114 4.322 4.340 0.160 0.000 0.204 202 Q C 1.460 177.375 176.000 -0.142 0.000 0.975 202 Q CA 2.007 57.625 55.803 -0.308 0.000 0.866 202 Q CB -0.483 27.833 28.738 -0.703 0.000 0.915 202 Q HN 0.901 nan 8.270 nan 0.000 0.440 203 T N -1.001 113.535 114.554 -0.031 0.000 3.052 203 T HA -0.101 4.345 4.350 0.160 0.000 0.270 203 T C 1.920 176.682 174.700 0.105 0.000 1.147 203 T CA 0.966 63.105 62.100 0.066 0.000 1.089 203 T CB -0.766 68.138 68.868 0.061 0.000 0.875 203 T HN 0.296 nan 8.240 nan 0.000 0.541 204 V N 0.144 120.093 119.914 0.058 0.000 2.392 204 V HA -0.172 4.044 4.120 0.160 0.000 0.249 204 V C 2.039 178.227 176.094 0.156 0.000 1.059 204 V CA 2.089 64.423 62.300 0.057 0.000 1.051 204 V CB -0.727 31.056 31.823 -0.067 0.000 0.658 204 V HN 0.288 nan 8.190 nan 0.000 0.455 205 D N 0.357 120.861 120.400 0.172 0.000 2.194 205 D HA 0.008 4.745 4.640 0.160 0.000 0.204 205 D C 2.220 178.612 176.300 0.153 0.000 0.964 205 D CA 1.171 55.279 54.000 0.180 0.000 0.846 205 D CB -0.063 40.893 40.800 0.260 0.000 0.962 205 D HN 0.430 nan 8.370 nan 0.000 0.490 206 I N 0.622 121.298 120.570 0.178 0.000 2.226 206 I HA -0.229 4.037 4.170 0.160 0.000 0.245 206 I C 2.404 178.602 176.117 0.135 0.000 1.100 206 I CA 0.769 62.146 61.300 0.128 0.000 1.374 206 I CB -1.161 36.916 38.000 0.128 0.000 1.057 206 I HN 0.274 nan 8.210 nan 0.000 0.413 207 W N 2.277 123.608 121.300 0.051 0.000 2.317 207 W HA -0.291 4.484 4.660 0.191 0.000 0.318 207 W C 2.591 179.173 176.519 0.105 0.000 1.227 207 W CA 2.226 59.614 57.345 0.071 0.000 1.269 207 W CB -0.453 29.032 29.460 0.041 0.000 1.155 207 W HN 0.117 nan 8.180 nan 0.000 0.484 208 S N 0.659 116.531 115.700 0.286 0.000 2.383 208 S HA -0.197 4.369 4.470 0.160 0.000 0.229 208 S C 1.788 176.425 174.600 0.061 0.000 1.030 208 S CA 1.739 60.066 58.200 0.212 0.000 1.002 208 S CB -0.709 62.588 63.200 0.163 0.000 0.829 208 S HN 0.169 nan 8.310 nan 0.000 0.467 209 V N 1.607 121.523 119.914 0.004 0.000 2.427 209 V HA -0.106 4.110 4.120 0.160 0.000 0.248 209 V C 2.638 178.692 176.094 -0.067 0.000 1.051 209 V CA 1.751 64.026 62.300 -0.042 0.000 1.048 209 V CB -1.560 30.236 31.823 -0.044 0.000 0.666 209 V HN 0.572 nan 8.190 nan 0.000 0.456 210 G N -0.731 107.997 108.800 -0.120 0.000 2.446 210 G HA2 -0.289 3.767 3.960 0.160 0.000 0.217 210 G HA3 -0.289 3.767 3.960 0.160 0.000 0.217 210 G C 1.740 176.521 174.900 -0.198 0.000 1.168 210 G CA 1.485 46.461 45.100 -0.207 0.000 0.771 210 G HN 0.539 nan 8.290 nan 0.000 0.551 211 C N 0.438 119.645 119.300 -0.155 0.000 2.432 211 C HA 0.041 4.598 4.460 0.160 0.000 0.277 211 C C 2.863 177.913 174.990 0.101 0.000 1.249 211 C CA 0.567 59.568 59.018 -0.028 0.000 1.725 211 C CB -1.088 26.766 27.740 0.190 0.000 2.028 211 C HN 0.480 nan 8.230 nan 0.000 0.477 212 I N 0.715 121.365 120.570 0.133 0.000 2.099 212 I HA -0.334 3.932 4.170 0.160 0.000 0.239 212 I C 2.688 178.802 176.117 -0.006 0.000 1.066 212 I CA 2.078 63.406 61.300 0.046 0.000 1.324 212 I CB -0.645 37.310 38.000 -0.075 0.000 1.037 212 I HN 0.350 nan 8.210 nan 0.000 0.401 213 M N 1.081 120.653 119.600 -0.047 0.000 2.088 213 M HA -0.302 4.274 4.480 0.160 0.000 0.256 213 M C 2.426 178.653 176.300 -0.121 0.000 1.071 213 M CA 2.568 57.823 55.300 -0.075 0.000 1.097 213 M CB -0.216 32.320 32.600 -0.107 0.000 1.315 213 M HN 0.305 nan 8.290 nan 0.000 0.406 214 A N -0.327 122.394 122.820 -0.165 0.000 1.908 214 A HA -0.267 4.149 4.320 0.160 0.000 0.218 214 A C 1.955 179.536 177.584 -0.005 0.000 1.181 214 A CA 2.156 54.106 52.037 -0.144 0.000 0.627 214 A CB -1.006 17.956 19.000 -0.063 0.000 0.818 214 A HN 0.767 nan 8.150 nan 0.000 0.445 215 E N -0.161 120.036 120.200 -0.005 0.000 2.150 215 E HA -0.113 4.333 4.350 0.160 0.000 0.193 215 E C 1.823 178.441 176.600 0.030 0.000 0.985 215 E CA 0.876 57.290 56.400 0.024 0.000 0.814 215 E CB -0.199 29.551 29.700 0.082 0.000 0.752 215 E HN 0.650 nan 8.360 nan 0.000 0.466 216 L N 0.453 121.688 121.223 0.021 0.000 2.156 216 L HA -0.124 4.312 4.340 0.160 0.000 0.208 216 L C 2.361 179.257 176.870 0.042 0.000 1.095 216 L CA 0.509 55.369 54.840 0.033 0.000 0.770 216 L CB -0.298 41.783 42.059 0.037 0.000 0.914 216 L HN 0.244 nan 8.230 nan 0.000 0.439 217 L N -0.434 120.802 121.223 0.022 0.000 2.034 217 L HA -0.124 4.312 4.340 0.160 0.000 0.203 217 L C 2.774 179.680 176.870 0.060 0.000 1.074 217 L CA 1.884 56.744 54.840 0.034 0.000 0.748 217 L CB -0.911 41.133 42.059 -0.023 0.000 0.905 217 L HN 0.359 nan 8.230 nan 0.000 0.439 218 T N -3.205 111.393 114.554 0.073 0.000 3.055 218 T HA 0.086 4.532 4.350 0.160 0.000 0.265 218 T C 1.566 176.278 174.700 0.021 0.000 1.111 218 T CA 0.592 62.722 62.100 0.050 0.000 1.118 218 T CB 0.070 68.961 68.868 0.038 0.000 0.909 218 T HN 0.539 nan 8.240 nan 0.000 0.501 219 G N 2.351 111.167 108.800 0.026 0.000 2.196 219 G HA2 -0.335 3.721 3.960 0.160 0.000 0.268 219 G HA3 -0.335 3.721 3.960 0.160 0.000 0.268 219 G C 0.138 175.042 174.900 0.008 0.000 0.975 219 G CA 0.529 45.642 45.100 0.022 0.000 0.648 219 G HN 1.049 nan 8.290 nan 0.000 0.538 220 R N -0.817 119.673 120.500 -0.016 0.000 2.807 220 R HA 0.685 5.121 4.340 0.160 0.000 0.276 220 R C -0.376 175.871 176.300 -0.088 0.000 0.979 220 R CA -0.369 55.700 56.100 -0.051 0.000 0.928 220 R CB 0.754 31.006 30.300 -0.081 0.000 1.191 220 R HN 0.011 nan 8.270 nan 0.000 0.471 221 T N 3.140 117.613 114.554 -0.134 0.000 2.871 221 T HA -0.016 4.430 4.350 0.160 0.000 0.296 221 T C 1.192 175.682 174.700 -0.350 0.000 0.998 221 T CA -0.268 61.692 62.100 -0.233 0.000 1.162 221 T CB 0.587 69.189 68.868 -0.444 0.000 0.947 221 T HN 0.522 nan 8.240 nan 0.000 0.536 222 L N 3.374 124.353 121.223 -0.406 0.000 2.005 222 L HA 0.200 4.636 4.340 0.160 0.000 0.207 222 L C 0.397 176.788 176.870 -0.799 0.000 1.072 222 L CA 1.707 56.147 54.840 -0.667 0.000 0.744 222 L CB -0.163 41.371 42.059 -0.873 0.000 0.895 222 L HN 0.687 nan 8.230 nan 0.000 0.433 223 F N 0.933 120.704 119.950 -0.299 0.000 2.453 223 F HA 0.383 5.015 4.527 0.176 0.000 0.358 223 F C -1.967 173.478 175.800 -0.591 0.000 1.129 223 F CA -1.740 56.078 58.000 -0.303 0.000 1.200 223 F CB 0.497 39.422 39.000 -0.125 0.000 1.431 223 F HN 0.012 nan 8.300 nan 0.000 0.503 224 P HA 0.115 nan 4.420 nan 0.000 0.218 224 P C 0.647 177.619 177.300 -0.546 0.000 1.793 224 P CA 0.155 62.512 63.100 -1.238 0.000 0.941 224 P CB 0.172 31.304 31.700 -0.947 0.000 1.919 225 G N 0.284 108.943 108.800 -0.234 0.000 2.474 225 G HA2 -0.018 4.038 3.960 0.160 0.000 0.233 225 G HA3 -0.018 4.038 3.960 0.160 0.000 0.233 225 G C 0.983 176.038 174.900 0.260 0.000 1.278 225 G CA 0.034 45.176 45.100 0.070 0.000 0.861 225 G HN 0.234 nan 8.290 nan 0.000 0.567 226 T N -0.144 114.510 114.554 0.165 0.000 3.051 226 T HA 0.151 4.597 4.350 0.160 0.000 0.255 226 T C 0.402 175.198 174.700 0.159 0.000 1.085 226 T CA 1.296 63.500 62.100 0.174 0.000 1.109 226 T CB -0.220 68.709 68.868 0.102 0.000 0.921 226 T HN 0.874 nan 8.240 nan 0.000 0.488 227 D N -2.353 118.132 120.400 0.142 0.000 2.792 227 D HA 0.186 4.922 4.640 0.160 0.000 0.335 227 D C 0.447 176.826 176.300 0.132 0.000 1.353 227 D CA -0.646 53.434 54.000 0.133 0.000 0.839 227 D CB 0.088 40.954 40.800 0.110 0.000 1.396 227 D HN -0.072 nan 8.370 nan 0.000 0.479 228 H N -0.722 118.385 119.070 0.061 0.000 2.290 228 H HA -0.027 4.594 4.556 0.108 0.000 0.298 228 H C 1.720 177.074 175.328 0.044 0.000 1.087 228 H CA 2.380 58.459 56.048 0.053 0.000 1.291 228 H CB 0.055 29.842 29.762 0.042 0.000 1.369 228 H HN 0.321 nan 8.280 nan 0.000 0.492 229 I N 0.335 121.010 120.570 0.176 0.000 2.315 229 I HA -0.193 4.073 4.170 0.160 0.000 0.248 229 I C 1.998 178.145 176.117 0.050 0.000 1.117 229 I CA 1.386 62.745 61.300 0.099 0.000 1.404 229 I CB -0.962 37.074 38.000 0.061 0.000 1.071 229 I HN 0.392 nan 8.210 nan 0.000 0.419 230 D N 0.535 120.965 120.400 0.050 0.000 2.123 230 D HA -0.234 4.502 4.640 0.160 0.000 0.200 230 D C 2.146 178.455 176.300 0.015 0.000 0.976 230 D CA 1.125 55.145 54.000 0.033 0.000 0.831 230 D CB 0.107 40.935 40.800 0.047 0.000 0.974 230 D HN 0.120 nan 8.370 nan 0.000 0.469 231 Q N -0.088 119.720 119.800 0.014 0.000 2.062 231 Q HA -0.149 4.287 4.340 0.160 0.000 0.209 231 Q C 2.126 178.070 176.000 -0.093 0.000 0.996 231 Q CA 1.513 57.304 55.803 -0.020 0.000 0.859 231 Q CB -0.616 28.094 28.738 -0.047 0.000 0.920 231 Q HN 0.399 nan 8.270 nan 0.000 0.415 232 L N -0.029 121.145 121.223 -0.081 0.000 2.109 232 L HA -0.116 4.320 4.340 0.160 0.000 0.207 232 L C 2.242 179.076 176.870 -0.060 0.000 1.086 232 L CA 1.676 56.462 54.840 -0.090 0.000 0.760 232 L CB -0.405 41.646 42.059 -0.012 0.000 0.910 232 L HN 0.223 nan 8.230 nan 0.000 0.437 233 K N 0.039 120.428 120.400 -0.018 0.000 2.063 233 K HA -0.184 4.232 4.320 0.160 0.000 0.208 233 K C 1.856 178.450 176.600 -0.010 0.000 1.048 233 K CA 1.835 58.121 56.287 -0.001 0.000 0.928 233 K CB -0.433 32.074 32.500 0.011 0.000 0.713 233 K HN 0.279 nan 8.250 nan 0.000 0.442 234 L N 0.338 121.550 121.223 -0.017 0.000 2.156 234 L HA -0.051 4.385 4.340 0.160 0.000 0.208 234 L C 2.421 179.282 176.870 -0.016 0.000 1.095 234 L CA 0.872 55.734 54.840 0.037 0.000 0.770 234 L CB -0.355 41.765 42.059 0.102 0.000 0.914 234 L HN 0.187 nan 8.230 nan 0.000 0.439 235 I N -0.059 120.312 120.570 -0.332 0.000 2.142 235 I HA -0.320 3.946 4.170 0.160 0.000 0.240 235 I C 2.400 178.441 176.117 -0.126 0.000 1.078 235 I CA 1.507 62.444 61.300 -0.606 0.000 1.343 235 I CB -0.310 37.346 38.000 -0.573 0.000 1.046 235 I HN 0.193 nan 8.210 nan 0.000 0.405 236 L N -0.013 121.173 121.223 -0.062 0.000 2.083 236 L HA -0.205 4.231 4.340 0.160 0.000 0.209 236 L C 2.726 179.628 176.870 0.054 0.000 1.083 236 L CA 1.266 56.116 54.840 0.018 0.000 0.752 236 L CB -0.764 41.305 42.059 0.017 0.000 0.899 236 L HN 0.176 nan 8.230 nan 0.000 0.433 237 R N -0.034 120.494 120.500 0.048 0.000 2.113 237 R HA -0.243 4.193 4.340 0.160 0.000 0.244 237 R C 2.279 178.627 176.300 0.081 0.000 1.142 237 R CA 1.912 58.045 56.100 0.056 0.000 0.953 237 R CB -0.526 29.800 30.300 0.044 0.000 0.860 237 R HN 0.201 nan 8.270 nan 0.000 0.438 238 L N 0.204 121.507 121.223 0.134 0.000 2.007 238 L HA -0.110 4.326 4.340 0.160 0.000 0.205 238 L C 2.093 179.100 176.870 0.228 0.000 1.073 238 L CA 1.567 56.496 54.840 0.148 0.000 0.744 238 L CB -0.206 42.001 42.059 0.246 0.000 0.898 238 L HN 0.129 nan 8.230 nan 0.000 0.435 239 V N -2.382 117.688 119.914 0.261 0.000 3.608 239 V HA 0.505 4.721 4.120 0.160 0.000 0.269 239 V C 0.992 177.197 176.094 0.185 0.000 1.245 239 V CA 0.143 62.623 62.300 0.299 0.000 1.138 239 V CB -1.312 30.727 31.823 0.360 0.000 0.841 239 V HN 0.670 nan 8.190 nan 0.000 0.451 240 G N 1.088 109.967 108.800 0.132 0.000 2.758 240 G HA2 -0.082 3.974 3.960 0.160 0.000 0.686 240 G HA3 -0.082 3.974 3.960 0.160 0.000 0.686 240 G C -0.225 174.716 174.900 0.068 0.000 1.389 240 G CA -0.322 44.832 45.100 0.090 0.000 0.845 240 G HN 1.274 nan 8.290 nan 0.000 0.572 241 T N 0.339 114.925 114.554 0.053 0.000 2.856 241 T HA 0.532 4.978 4.350 0.160 0.000 0.306 241 T C -1.993 172.729 174.700 0.036 0.000 1.062 241 T CA -0.554 61.572 62.100 0.042 0.000 1.083 241 T CB 0.889 69.783 68.868 0.042 0.000 0.984 241 T HN 0.571 nan 8.240 nan 0.000 0.542 242 P HA 0.227 nan 4.420 nan 0.000 0.263 242 P C 0.626 177.941 177.300 0.025 0.000 1.175 242 P CA 0.159 63.272 63.100 0.021 0.000 0.761 242 P CB 0.025 31.736 31.700 0.018 0.000 0.794 243 G N 1.806 110.621 108.800 0.025 0.000 2.599 243 G HA2 0.342 4.398 3.960 0.160 0.000 0.264 243 G HA3 0.342 4.398 3.960 0.160 0.000 0.264 243 G C 1.186 176.099 174.900 0.022 0.000 1.200 243 G CA -0.029 45.085 45.100 0.024 0.000 0.896 243 G HN 0.496 nan 8.290 nan 0.000 0.536 244 A N -0.525 122.307 122.820 0.020 0.000 1.927 244 A HA -0.176 4.240 4.320 0.160 0.000 0.220 244 A C 2.091 179.687 177.584 0.020 0.000 1.185 244 A CA 2.334 54.383 52.037 0.019 0.000 0.639 244 A CB -0.648 18.362 19.000 0.016 0.000 0.820 244 A HN 0.813 nan 8.150 nan 0.000 0.451 245 E N -0.553 119.659 120.200 0.020 0.000 2.077 245 E HA -0.158 4.288 4.350 0.160 0.000 0.193 245 E C 2.012 178.627 176.600 0.025 0.000 0.989 245 E CA 1.047 57.459 56.400 0.020 0.000 0.800 245 E CB -0.203 29.507 29.700 0.017 0.000 0.746 245 E HN 0.600 nan 8.360 nan 0.000 0.452 246 L N 0.743 121.981 121.223 0.025 0.000 2.005 246 L HA -0.161 4.275 4.340 0.160 0.000 0.207 246 L C 2.533 179.432 176.870 0.050 0.000 1.072 246 L CA 1.063 55.922 54.840 0.031 0.000 0.744 246 L CB -0.321 41.749 42.059 0.018 0.000 0.895 246 L HN 0.337 nan 8.230 nan 0.000 0.433 247 L N 0.506 121.753 121.223 0.040 0.000 2.089 247 L HA -0.296 4.141 4.340 0.160 0.000 0.213 247 L C 2.665 179.558 176.870 0.039 0.000 1.079 247 L CA 2.044 56.908 54.840 0.039 0.000 0.758 247 L CB -0.616 41.457 42.059 0.024 0.000 0.891 247 L HN 0.423 nan 8.230 nan 0.000 0.433 248 K N 0.259 120.679 120.400 0.034 0.000 2.504 248 K HA -0.172 4.244 4.320 0.160 0.000 0.195 248 K C 1.595 178.218 176.600 0.039 0.000 1.036 248 K CA 1.189 57.494 56.287 0.029 0.000 0.984 248 K CB 0.044 32.557 32.500 0.023 0.000 0.788 248 K HN 0.180 nan 8.250 nan 0.000 0.488 249 K N 0.742 121.178 120.400 0.060 0.000 2.367 249 K HA 0.273 4.689 4.320 0.160 0.000 0.194 249 K C 0.027 176.694 176.600 0.112 0.000 1.027 249 K CA -0.052 56.284 56.287 0.081 0.000 1.075 249 K CB 0.461 33.017 32.500 0.094 0.000 0.845 249 K HN 0.131 nan 8.250 nan 0.000 0.529 250 I N 1.256 121.886 120.570 0.100 0.000 2.347 250 I HA -0.016 4.250 4.170 0.160 0.000 0.294 250 I C 1.413 177.526 176.117 -0.006 0.000 1.090 250 I CA -0.167 61.178 61.300 0.075 0.000 1.314 250 I CB 1.322 39.365 38.000 0.072 0.000 1.423 250 I HN 0.097 nan 8.210 nan 0.000 0.503 251 S N 4.111 119.794 115.700 -0.029 0.000 2.374 251 S HA -0.167 4.399 4.470 0.160 0.000 0.227 251 S C 1.258 175.813 174.600 -0.075 0.000 1.037 251 S CA 1.421 59.593 58.200 -0.046 0.000 1.024 251 S CB 0.090 63.258 63.200 -0.054 0.000 0.861 251 S HN 0.715 nan 8.310 nan 0.000 0.456 252 S N 0.331 115.954 115.700 -0.128 0.000 2.584 252 S HA 0.272 4.838 4.470 0.160 0.000 0.273 252 S C 0.732 175.272 174.600 -0.101 0.000 1.311 252 S CA 0.022 58.141 58.200 -0.135 0.000 1.034 252 S CB 0.980 64.056 63.200 -0.207 0.000 0.939 252 S HN 0.531 nan 8.310 nan 0.000 0.513 253 E N 3.293 123.447 120.200 -0.078 0.000 2.083 253 E HA -0.226 4.220 4.350 0.160 0.000 0.233 253 E C 1.291 177.863 176.600 -0.048 0.000 0.899 253 E CA 2.623 58.992 56.400 -0.052 0.000 0.885 253 E CB -1.056 28.618 29.700 -0.043 0.000 0.866 253 E HN 0.569 nan 8.360 nan 0.000 0.569 254 S N -1.442 114.238 115.700 -0.034 0.000 2.540 254 S HA 0.417 4.983 4.470 0.160 0.000 0.218 254 S C 1.176 175.749 174.600 -0.045 0.000 0.977 254 S CA 0.502 58.706 58.200 0.006 0.000 0.918 254 S CB -0.173 63.069 63.200 0.069 0.000 0.806 254 S HN 0.548 nan 8.310 nan 0.000 0.496 255 A N 2.821 125.560 122.820 -0.134 0.000 1.865 255 A HA -0.187 4.229 4.320 0.160 0.000 0.217 255 A C 2.060 179.439 177.584 -0.342 0.000 1.191 255 A CA 1.854 53.727 52.037 -0.273 0.000 0.623 255 A CB -0.522 18.294 19.000 -0.307 0.000 0.826 255 A HN 0.666 nan 8.150 nan 0.000 0.444 256 R N -1.316 119.065 120.500 -0.198 0.000 2.161 256 R HA 0.025 4.461 4.340 0.160 0.000 0.213 256 R C 1.289 177.523 176.300 -0.110 0.000 1.055 256 R CA 1.233 57.247 56.100 -0.144 0.000 0.996 256 R CB -0.477 29.783 30.300 -0.068 0.000 0.901 256 R HN 0.326 nan 8.270 nan 0.000 0.456 257 N N 1.159 119.820 118.700 -0.066 0.000 2.364 257 N HA -0.158 4.679 4.740 0.160 0.000 0.183 257 N C -0.004 175.555 175.510 0.082 0.000 1.022 257 N CA 0.866 53.921 53.050 0.009 0.000 0.883 257 N CB -0.158 38.344 38.487 0.025 0.000 0.965 257 N HN 0.551 nan 8.380 nan 0.000 0.438 258 Y N 0.489 120.793 120.300 0.005 0.000 2.736 258 Y HA 0.361 4.967 4.550 0.094 0.000 0.339 258 Y C 1.025 176.938 175.900 0.022 0.000 1.301 258 Y CA -1.016 57.091 58.100 0.012 0.000 1.676 258 Y CB -0.600 37.866 38.460 0.010 0.000 1.725 258 Y HN -0.117 nan 8.280 nan 0.000 0.466 259 I N 0.636 121.242 120.570 0.061 0.000 2.533 259 I HA -0.195 4.072 4.170 0.160 0.000 0.197 259 I C 1.883 178.044 176.117 0.074 0.000 1.052 259 I CA 0.378 61.694 61.300 0.027 0.000 1.375 259 I CB -0.591 37.424 38.000 0.024 0.000 1.199 259 I HN 0.414 nan 8.210 nan 0.000 0.407 260 Q N 1.706 121.546 119.800 0.067 0.000 2.408 260 Q HA -0.014 4.422 4.340 0.160 0.000 0.214 260 Q C 1.498 177.549 176.000 0.084 0.000 0.957 260 Q CA 0.684 56.527 55.803 0.068 0.000 0.965 260 Q CB -0.305 28.462 28.738 0.048 0.000 0.991 260 Q HN 0.515 nan 8.270 nan 0.000 0.505 261 S N 0.360 116.138 115.700 0.131 0.000 2.528 261 S HA -0.020 4.546 4.470 0.160 0.000 0.244 261 S C 0.874 175.523 174.600 0.081 0.000 0.982 261 S CA 0.250 58.523 58.200 0.123 0.000 0.953 261 S CB -0.040 63.281 63.200 0.202 0.000 0.754 261 S HN 0.595 nan 8.310 nan 0.000 0.529 262 L N 2.886 124.164 121.223 0.090 0.000 2.839 262 L HA 0.272 4.708 4.340 0.160 0.000 0.259 262 L C -0.472 176.427 176.870 0.049 0.000 1.369 262 L CA 0.136 55.011 54.840 0.058 0.000 0.845 262 L CB -0.876 41.222 42.059 0.065 0.000 1.181 262 L HN 0.457 nan 8.230 nan 0.000 0.529 263 T N -1.488 113.092 114.554 0.042 0.000 0.541 263 T HA -0.312 4.134 4.350 0.160 0.000 0.774 263 T C 0.149 174.873 174.700 0.040 0.000 0.992 263 T CA 0.506 62.628 62.100 0.036 0.000 4.077 263 T CB -0.445 68.439 68.868 0.027 0.000 2.303 263 T HN 0.676 nan 8.240 nan 0.000 0.398 264 Q N 1.863 121.684 119.800 0.036 0.000 2.780 264 Q HA 0.201 4.637 4.340 0.160 0.000 0.234 264 Q C 0.519 176.540 176.000 0.035 0.000 1.355 264 Q CA -0.197 55.627 55.803 0.035 0.000 0.919 264 Q CB -0.103 28.653 28.738 0.030 0.000 1.645 264 Q HN 0.489 nan 8.270 nan 0.000 0.568 265 M N 4.705 124.329 119.600 0.039 0.000 2.268 265 M HA 0.156 4.732 4.480 0.160 0.000 0.349 265 M C -2.075 174.252 176.300 0.045 0.000 1.485 265 M CA -1.367 53.958 55.300 0.041 0.000 1.094 265 M CB 0.129 32.756 32.600 0.045 0.000 1.843 265 M HN 0.293 nan 8.290 nan 0.000 0.460 266 P HA 0.169 nan 4.420 nan 0.000 0.279 266 P C -0.602 176.738 177.300 0.066 0.000 1.239 266 P CA -0.376 62.752 63.100 0.048 0.000 0.789 266 P CB 0.815 32.538 31.700 0.039 0.000 0.933 267 K N 3.873 124.321 120.400 0.079 0.000 2.412 267 K HA 0.139 4.556 4.320 0.160 0.000 0.281 267 K C 0.181 176.860 176.600 0.131 0.000 1.027 267 K CA -0.107 56.252 56.287 0.119 0.000 0.989 267 K CB 0.115 32.683 32.500 0.112 0.000 0.935 267 K HN 0.507 nan 8.250 nan 0.000 0.475 268 M N 3.622 123.327 119.600 0.174 0.000 2.228 268 M HA 0.006 4.583 4.480 0.160 0.000 0.351 268 M C 0.628 177.104 176.300 0.293 0.000 1.233 268 M CA 0.193 55.594 55.300 0.167 0.000 1.129 268 M CB 0.437 33.087 32.600 0.084 0.000 1.604 268 M HN 0.571 nan 8.290 nan 0.000 0.457 269 N N 2.462 121.285 118.700 0.205 0.000 2.430 269 N HA 0.118 4.954 4.740 0.160 0.000 0.265 269 N C 0.186 175.908 175.510 0.353 0.000 1.100 269 N CA -0.177 53.012 53.050 0.231 0.000 0.961 269 N CB 0.630 39.185 38.487 0.113 0.000 1.075 269 N HN 0.604 nan 8.380 nan 0.000 0.478 270 F N 2.330 122.320 119.950 0.068 0.000 2.234 270 F HA -0.144 4.478 4.527 0.158 0.000 0.299 270 F C 2.534 178.428 175.800 0.158 0.000 1.087 270 F CA 0.362 58.450 58.000 0.148 0.000 1.340 270 F CB 0.026 39.192 39.000 0.277 0.000 1.031 270 F HN 0.645 nan 8.300 nan 0.000 0.500 271 A N 0.567 123.561 122.820 0.290 0.000 2.042 271 A HA -0.256 4.160 4.320 0.160 0.000 0.222 271 A C 1.716 179.359 177.584 0.099 0.000 1.167 271 A CA 2.077 54.214 52.037 0.167 0.000 0.649 271 A CB -0.652 18.410 19.000 0.103 0.000 0.809 271 A HN 0.349 nan 8.150 nan 0.000 0.457 272 N N -0.913 117.828 118.700 0.069 0.000 2.424 272 N HA 0.034 4.870 4.740 0.160 0.000 0.178 272 N C 1.318 176.766 175.510 -0.104 0.000 1.060 272 N CA 1.124 54.171 53.050 -0.006 0.000 0.901 272 N CB 0.164 38.652 38.487 0.002 0.000 0.979 272 N HN 0.312 nan 8.380 nan 0.000 0.451 273 V N -0.715 119.071 119.914 -0.213 0.000 2.795 273 V HA 0.145 4.361 4.120 0.160 0.000 0.243 273 V C 0.162 175.872 176.094 -0.641 0.000 1.069 273 V CA 0.738 62.714 62.300 -0.541 0.000 1.089 273 V CB -0.150 31.121 31.823 -0.919 0.000 0.756 273 V HN 0.046 nan 8.190 nan 0.000 0.471 274 F N 1.528 121.431 119.950 -0.077 0.000 2.578 274 F HA 0.439 5.061 4.527 0.158 0.000 0.314 274 F C 0.367 176.145 175.800 -0.036 0.000 1.225 274 F CA -0.437 57.521 58.000 -0.069 0.000 1.215 274 F CB 0.476 39.435 39.000 -0.068 0.000 1.448 274 F HN -0.015 nan 8.300 nan 0.000 0.548 275 I N 1.614 122.211 120.570 0.046 0.000 2.668 275 I HA 0.229 4.495 4.170 0.160 0.000 0.285 275 I C 1.051 177.198 176.117 0.050 0.000 1.168 275 I CA 1.135 62.458 61.300 0.037 0.000 1.424 275 I CB 0.256 38.255 38.000 -0.001 0.000 1.377 275 I HN 0.715 nan 8.210 nan 0.000 0.560 276 G N 5.031 113.861 108.800 0.050 0.000 2.159 276 G HA2 -0.197 3.859 3.960 0.160 0.000 0.256 276 G HA3 -0.197 3.859 3.960 0.160 0.000 0.256 276 G C 0.409 175.341 174.900 0.052 0.000 0.977 276 G CA 0.255 45.381 45.100 0.043 0.000 0.652 276 G HN 1.394 nan 8.290 nan 0.000 0.531 277 A N -0.212 122.650 122.820 0.070 0.000 2.322 277 A HA 0.614 5.030 4.320 0.160 0.000 0.269 277 A C 0.723 178.327 177.584 0.034 0.000 1.094 277 A CA 0.124 52.191 52.037 0.050 0.000 0.807 277 A CB 0.319 19.345 19.000 0.043 0.000 1.047 277 A HN 0.632 nan 8.150 nan 0.000 0.487 278 N N 1.247 119.968 118.700 0.035 0.000 2.359 278 N HA 0.007 4.843 4.740 0.160 0.000 0.261 278 N C -1.815 173.698 175.510 0.005 0.000 1.267 278 N CA -1.169 51.913 53.050 0.053 0.000 0.864 278 N CB 0.779 39.357 38.487 0.152 0.000 1.063 278 N HN 0.196 nan 8.380 nan 0.000 0.474 279 P HA -0.069 nan 4.420 nan 0.000 0.222 279 P C 1.338 178.636 177.300 -0.004 0.000 1.147 279 P CA 0.894 64.001 63.100 0.012 0.000 0.790 279 P CB 0.317 32.032 31.700 0.025 0.000 0.780 280 L N -1.417 119.820 121.223 0.024 0.000 2.131 280 L HA -0.057 4.379 4.340 0.160 0.000 0.206 280 L C 2.435 179.173 176.870 -0.220 0.000 1.087 280 L CA 1.151 56.033 54.840 0.069 0.000 0.767 280 L CB -0.995 41.199 42.059 0.225 0.000 0.917 280 L HN -0.044 nan 8.230 nan 0.000 0.441 281 A N 0.039 122.530 122.820 -0.548 0.000 1.858 281 A HA -0.166 4.251 4.320 0.160 0.000 0.216 281 A C 2.310 179.558 177.584 -0.560 0.000 1.190 281 A CA 1.834 53.264 52.037 -1.011 0.000 0.617 281 A CB -0.896 17.625 19.000 -0.799 0.000 0.827 281 A HN 0.165 nan 8.150 nan 0.000 0.443 282 V N 1.113 120.838 119.914 -0.315 0.000 2.282 282 V HA -0.328 3.888 4.120 0.160 0.000 0.249 282 V C 2.455 178.472 176.094 -0.130 0.000 1.057 282 V CA 2.506 64.710 62.300 -0.160 0.000 1.032 282 V CB -0.826 31.004 31.823 0.013 0.000 0.645 282 V HN 0.768 nan 8.190 nan 0.000 0.447 283 D N -0.370 119.958 120.400 -0.120 0.000 2.117 283 D HA -0.164 4.572 4.640 0.160 0.000 0.198 283 D C 2.174 178.376 176.300 -0.163 0.000 0.982 283 D CA 1.293 55.248 54.000 -0.075 0.000 0.828 283 D CB 0.124 40.957 40.800 0.055 0.000 0.967 283 D HN 0.337 nan 8.370 nan 0.000 0.464 284 L N 1.171 122.175 121.223 -0.365 0.000 2.017 284 L HA -0.129 4.307 4.340 0.160 0.000 0.208 284 L C 2.532 179.220 176.870 -0.303 0.000 1.073 284 L CA 1.317 55.836 54.840 -0.535 0.000 0.745 284 L CB -0.826 40.765 42.059 -0.779 0.000 0.894 284 L HN 0.094 nan 8.230 nan 0.000 0.432 285 L N -0.614 120.438 121.223 -0.285 0.000 2.081 285 L HA -0.247 4.189 4.340 0.160 0.000 0.212 285 L C 2.517 179.364 176.870 -0.038 0.000 1.080 285 L CA 1.495 56.245 54.840 -0.151 0.000 0.754 285 L CB -0.670 41.268 42.059 -0.202 0.000 0.893 285 L HN 0.376 nan 8.230 nan 0.000 0.433 286 E N 0.005 120.086 120.200 -0.198 0.000 2.204 286 E HA -0.208 4.239 4.350 0.160 0.000 0.194 286 E C 1.964 178.427 176.600 -0.229 0.000 0.989 286 E CA 0.941 57.062 56.400 -0.466 0.000 0.824 286 E CB 0.017 29.387 29.700 -0.550 0.000 0.756 286 E HN 0.536 nan 8.360 nan 0.000 0.477 287 K N -0.230 120.085 120.400 -0.141 0.000 2.323 287 K HA 0.136 4.553 4.320 0.160 0.000 0.197 287 K C 2.038 178.620 176.600 -0.030 0.000 1.043 287 K CA 0.306 56.550 56.287 -0.071 0.000 0.997 287 K CB 0.200 32.667 32.500 -0.055 0.000 0.807 287 K HN 0.046 nan 8.250 nan 0.000 0.497 288 M N 0.384 119.956 119.600 -0.047 0.000 2.248 288 M HA -0.007 4.569 4.480 0.160 0.000 0.265 288 M C 1.034 177.340 176.300 0.011 0.000 1.079 288 M CA 1.196 56.485 55.300 -0.019 0.000 1.150 288 M CB 0.179 32.736 32.600 -0.072 0.000 1.366 288 M HN -0.003 nan 8.290 nan 0.000 0.433 289 L N 1.397 122.610 121.223 -0.016 0.000 2.968 289 L HA 0.191 4.628 4.340 0.160 0.000 0.235 289 L C -0.523 176.507 176.870 0.267 0.000 1.323 289 L CA -0.708 54.105 54.840 -0.045 0.000 1.159 289 L CB -0.450 41.586 42.059 -0.038 0.000 1.523 289 L HN -0.034 nan 8.230 nan 0.000 0.468 290 V N 0.187 120.262 119.914 0.268 0.000 2.649 290 V HA 0.007 4.223 4.120 0.160 0.000 0.292 290 V C 1.301 177.583 176.094 0.314 0.000 1.055 290 V CA -0.497 61.945 62.300 0.236 0.000 1.023 290 V CB 2.144 34.032 31.823 0.108 0.000 0.992 290 V HN 0.271 nan 8.190 nan 0.000 0.480 291 L N 2.199 123.541 121.223 0.197 0.000 2.012 291 L HA -0.031 4.405 4.340 0.160 0.000 0.210 291 L C 1.269 178.102 176.870 -0.063 0.000 1.073 291 L CA 1.689 56.549 54.840 0.033 0.000 0.748 291 L CB -0.654 41.408 42.059 0.004 0.000 0.891 291 L HN 0.874 nan 8.230 nan 0.000 0.431 292 D N -1.368 119.020 120.400 -0.020 0.000 2.338 292 D HA -0.000 4.736 4.640 0.160 0.000 0.255 292 D C 1.329 177.609 176.300 -0.033 0.000 1.237 292 D CA 0.641 54.610 54.000 -0.051 0.000 0.883 292 D CB 1.074 41.865 40.800 -0.015 0.000 1.087 292 D HN 0.265 nan 8.370 nan 0.000 0.485 293 S N 2.690 118.340 115.700 -0.084 0.000 2.515 293 S HA -0.123 4.443 4.470 0.160 0.000 0.231 293 S C 1.005 175.598 174.600 -0.013 0.000 0.987 293 S CA 0.454 58.628 58.200 -0.043 0.000 0.936 293 S CB 0.078 63.221 63.200 -0.094 0.000 0.766 293 S HN 0.423 nan 8.310 nan 0.000 0.528 294 D N 1.488 121.879 120.400 -0.015 0.000 2.269 294 D HA 0.034 4.771 4.640 0.160 0.000 0.208 294 D C 1.443 177.750 176.300 0.012 0.000 0.963 294 D CA 0.717 54.717 54.000 0.001 0.000 0.864 294 D CB 0.012 40.813 40.800 0.002 0.000 0.936 294 D HN 0.361 nan 8.370 nan 0.000 0.505 295 K N 0.459 120.868 120.400 0.016 0.000 2.393 295 K HA 0.121 4.537 4.320 0.160 0.000 0.193 295 K C 0.701 177.322 176.600 0.035 0.000 1.026 295 K CA -0.178 56.123 56.287 0.023 0.000 1.064 295 K CB 0.325 32.837 32.500 0.020 0.000 0.833 295 K HN -0.024 nan 8.250 nan 0.000 0.521 296 R N 1.045 121.574 120.500 0.048 0.000 2.623 296 R HA 0.122 4.558 4.340 0.160 0.000 0.271 296 R C 0.368 176.700 176.300 0.053 0.000 1.043 296 R CA -0.060 56.079 56.100 0.066 0.000 1.083 296 R CB 0.208 30.566 30.300 0.097 0.000 0.974 296 R HN 0.098 nan 8.270 nan 0.000 0.436 297 I N 2.337 122.936 120.570 0.049 0.000 2.752 297 I HA -0.046 4.220 4.170 0.160 0.000 0.287 297 I C 0.567 176.721 176.117 0.063 0.000 1.188 297 I CA 0.361 61.691 61.300 0.051 0.000 1.427 297 I CB 0.701 38.727 38.000 0.043 0.000 1.365 297 I HN 0.770 nan 8.210 nan 0.000 0.585 298 T N 3.844 118.438 114.554 0.066 0.000 2.816 298 T HA 0.390 4.836 4.350 0.160 0.000 0.282 298 T C 1.106 175.850 174.700 0.072 0.000 0.993 298 T CA -0.167 61.981 62.100 0.080 0.000 0.994 298 T CB 1.496 70.410 68.868 0.076 0.000 1.025 298 T HN 0.719 nan 8.240 nan 0.000 0.529 299 A N 1.193 124.063 122.820 0.082 0.000 1.877 299 A HA 0.161 4.577 4.320 0.160 0.000 0.216 299 A C 2.682 180.260 177.584 -0.010 0.000 1.186 299 A CA 1.915 53.955 52.037 0.006 0.000 0.620 299 A CB -1.610 17.357 19.000 -0.055 0.000 0.822 299 A HN 1.273 nan 8.150 nan 0.000 0.443 300 A N -0.867 121.968 122.820 0.025 0.000 1.933 300 A HA -0.221 4.196 4.320 0.160 0.000 0.218 300 A C 2.127 179.736 177.584 0.041 0.000 1.175 300 A CA 1.750 53.807 52.037 0.033 0.000 0.628 300 A CB -0.554 18.479 19.000 0.055 0.000 0.814 300 A HN 0.674 nan 8.150 nan 0.000 0.444 301 Q N -0.833 119.000 119.800 0.056 0.000 2.123 301 Q HA -0.014 4.422 4.340 0.160 0.000 0.199 301 Q C 2.406 178.466 176.000 0.100 0.000 0.966 301 Q CA 1.186 57.032 55.803 0.072 0.000 0.845 301 Q CB -0.340 28.443 28.738 0.075 0.000 0.907 301 Q HN 0.681 nan 8.270 nan 0.000 0.439 302 A N 0.888 123.766 122.820 0.096 0.000 1.930 302 A HA -0.145 4.272 4.320 0.160 0.000 0.217 302 A C 2.049 179.775 177.584 0.237 0.000 1.175 302 A CA 0.907 53.047 52.037 0.172 0.000 0.627 302 A CB -0.667 18.405 19.000 0.120 0.000 0.815 302 A HN 0.294 nan 8.150 nan 0.000 0.443 303 L N -0.879 120.361 121.223 0.030 0.000 2.089 303 L HA -0.265 4.171 4.340 0.160 0.000 0.213 303 L C 2.750 179.496 176.870 -0.207 0.000 1.079 303 L CA 1.299 56.098 54.840 -0.069 0.000 0.758 303 L CB -0.346 41.660 42.059 -0.087 0.000 0.891 303 L HN 0.449 nan 8.230 nan 0.000 0.433 304 A N -2.605 120.119 122.820 -0.160 0.000 2.251 304 A HA -0.042 4.375 4.320 0.160 0.000 0.209 304 A C 0.921 178.533 177.584 0.047 0.000 1.187 304 A CA -0.138 51.774 52.037 -0.209 0.000 0.823 304 A CB -0.573 18.409 19.000 -0.031 0.000 0.846 304 A HN 0.324 nan 8.150 nan 0.000 0.486 305 H N 0.199 119.331 119.070 0.104 0.000 2.764 305 H HA 0.308 4.960 4.556 0.161 0.000 0.341 305 H C 1.395 176.793 175.328 0.117 0.000 1.072 305 H CA 0.450 56.574 56.048 0.125 0.000 1.444 305 H CB 1.241 31.103 29.762 0.167 0.000 1.458 305 H HN 0.176 nan 8.280 nan 0.000 0.572 306 A N 5.137 127.828 122.820 -0.215 0.000 2.131 306 A HA -0.255 4.161 4.320 0.160 0.000 0.220 306 A C 1.916 179.528 177.584 0.048 0.000 1.158 306 A CA 1.203 53.203 52.037 -0.061 0.000 0.665 306 A CB -0.846 18.075 19.000 -0.131 0.000 0.795 306 A HN 0.861 nan 8.150 nan 0.000 0.460 307 Y N -0.626 119.685 120.300 0.019 0.000 2.333 307 Y HA -0.144 4.502 4.550 0.161 0.000 0.290 307 Y C 1.063 176.774 175.900 -0.314 0.000 1.144 307 Y CA 1.369 59.353 58.100 -0.193 0.000 1.228 307 Y CB -0.293 37.954 38.460 -0.355 0.000 0.985 307 Y HN 0.333 nan 8.280 nan 0.000 0.542 308 F N -1.089 118.949 119.950 0.146 0.000 2.639 308 F HA 0.334 4.956 4.527 0.159 0.000 0.300 308 F C 2.024 177.881 175.800 0.095 0.000 1.109 308 F CA 0.118 58.188 58.000 0.117 0.000 1.335 308 F CB -0.385 38.781 39.000 0.277 0.000 1.014 308 F HN 0.056 nan 8.300 nan 0.000 0.537 309 A N 0.176 123.079 122.820 0.138 0.000 1.958 309 A HA -0.259 4.157 4.320 0.160 0.000 0.221 309 A C 2.213 179.790 177.584 -0.012 0.000 1.178 309 A CA 1.674 53.762 52.037 0.085 0.000 0.642 309 A CB -0.356 18.655 19.000 0.018 0.000 0.816 309 A HN 0.294 nan 8.150 nan 0.000 0.453 310 Q N -2.098 117.628 119.800 -0.124 0.000 2.369 310 Q HA -0.065 4.371 4.340 0.160 0.000 0.206 310 Q C 1.006 176.647 176.000 -0.599 0.000 0.963 310 Q CA 1.279 56.847 55.803 -0.392 0.000 0.894 310 Q CB -0.291 28.097 28.738 -0.582 0.000 0.965 310 Q HN 0.935 nan 8.270 nan 0.000 0.475 311 Y N -2.084 118.113 120.300 -0.172 0.000 2.585 311 Y HA 0.115 4.762 4.550 0.161 0.000 0.272 311 Y C 0.735 176.365 175.900 -0.450 0.000 1.119 311 Y CA -0.677 57.157 58.100 -0.443 0.000 1.255 311 Y CB -0.004 37.958 38.460 -0.829 0.000 1.284 311 Y HN 0.075 nan 8.280 nan 0.000 0.499 312 H N 2.363 121.370 119.070 -0.105 0.000 3.157 312 H HA 0.076 4.728 4.556 0.161 0.000 0.299 312 H C -0.936 174.454 175.328 0.104 0.000 0.961 312 H CA 0.138 56.269 56.048 0.139 0.000 1.428 312 H CB 0.073 29.968 29.762 0.221 0.000 1.459 312 H HN 0.093 nan 8.280 nan 0.000 0.566 313 D N 6.185 126.586 120.400 0.002 0.000 2.473 313 D HA 0.220 4.956 4.640 0.160 0.000 0.253 313 D C -2.099 174.113 176.300 -0.146 0.000 1.233 313 D CA -2.301 51.619 54.000 -0.135 0.000 0.908 313 D CB 1.691 42.501 40.800 0.017 0.000 1.170 313 D HN 0.302 nan 8.370 nan 0.000 0.558 314 P HA -0.051 nan 4.420 nan 0.000 0.219 314 P C 0.276 177.585 177.300 0.015 0.000 1.146 314 P CA 0.949 63.992 63.100 -0.094 0.000 0.808 314 P CB 0.381 32.025 31.700 -0.094 0.000 0.779 315 D N -1.736 118.664 120.400 -0.000 0.000 2.340 315 D HA 0.010 4.746 4.640 0.160 0.000 0.217 315 D C 0.199 176.522 176.300 0.039 0.000 1.081 315 D CA 0.528 54.542 54.000 0.023 0.000 0.842 315 D CB 0.212 41.016 40.800 0.007 0.000 0.934 315 D HN 0.178 nan 8.370 nan 0.000 0.511 316 D N 0.701 121.136 120.400 0.059 0.000 2.940 316 D HA 0.057 4.793 4.640 0.160 0.000 0.366 316 D C -0.678 175.688 176.300 0.110 0.000 1.446 316 D CA -0.119 53.922 54.000 0.068 0.000 0.780 316 D CB 0.112 40.945 40.800 0.055 0.000 1.206 316 D HN -0.140 nan 8.370 nan 0.000 0.454 317 E N 1.243 121.520 120.200 0.129 0.000 3.303 317 E HA 0.287 4.733 4.350 0.160 0.000 0.215 317 E C -2.398 174.302 176.600 0.167 0.000 1.181 317 E CA -1.670 54.822 56.400 0.153 0.000 0.998 317 E CB 1.356 31.158 29.700 0.170 0.000 1.312 317 E HN 0.209 nan 8.360 nan 0.000 0.412 318 P HA 0.042 nan 4.420 nan 0.000 0.274 318 P C -0.310 177.174 177.300 0.307 0.000 1.237 318 P CA -0.524 62.708 63.100 0.220 0.000 0.793 318 P CB 0.814 32.633 31.700 0.198 0.000 0.977 319 V N -1.784 118.267 119.914 0.229 0.000 2.966 319 V HA 0.864 5.080 4.120 0.160 0.000 0.317 319 V C -0.023 176.138 176.094 0.111 0.000 1.070 319 V CA -1.333 61.054 62.300 0.146 0.000 1.008 319 V CB 0.973 32.832 31.823 0.059 0.000 1.070 319 V HN 0.662 nan 8.190 nan 0.000 0.457 320 A N 1.321 123.980 122.820 -0.268 0.000 2.351 320 A HA 0.485 4.901 4.320 0.160 0.000 0.257 320 A C 0.010 177.574 177.584 -0.033 0.000 1.087 320 A CA -0.378 51.427 52.037 -0.387 0.000 0.798 320 A CB -0.179 18.350 19.000 -0.784 0.000 1.033 320 A HN 0.968 nan 8.150 nan 0.000 0.488 321 D N 1.878 122.304 120.400 0.044 0.000 2.399 321 D HA 0.282 5.019 4.640 0.160 0.000 0.241 321 D C -2.140 174.324 176.300 0.274 0.000 1.133 321 D CA -0.735 53.345 54.000 0.134 0.000 0.890 321 D CB 0.188 41.059 40.800 0.118 0.000 1.201 321 D HN 0.269 nan 8.370 nan 0.000 0.432 322 P HA -0.121 nan 4.420 nan 0.000 0.260 322 P C -0.713 176.711 177.300 0.207 0.000 1.172 322 P CA 0.283 63.484 63.100 0.168 0.000 0.760 322 P CB -0.077 31.689 31.700 0.109 0.000 0.773 323 Y N 3.391 123.653 120.300 -0.062 0.000 2.369 323 Y HA 0.263 4.909 4.550 0.159 0.000 0.337 323 Y C -0.095 175.737 175.900 -0.114 0.000 0.961 323 Y CA -1.503 56.419 58.100 -0.296 0.000 1.186 323 Y CB 0.585 38.785 38.460 -0.434 0.000 1.139 323 Y HN 0.232 nan 8.280 nan 0.000 0.494 324 D N 5.502 125.692 120.400 -0.350 0.000 2.352 324 D HA 0.092 4.828 4.640 0.160 0.000 0.245 324 D C -0.448 175.586 176.300 -0.443 0.000 1.224 324 D CA 0.046 53.884 54.000 -0.270 0.000 0.879 324 D CB 0.617 41.371 40.800 -0.076 0.000 1.057 324 D HN 0.794 nan 8.370 nan 0.000 0.491 325 Q N 1.628 121.174 119.800 -0.424 0.000 2.155 325 Q HA 0.149 4.586 4.340 0.160 0.000 0.273 325 Q C 1.197 177.007 176.000 -0.317 0.000 0.857 325 Q CA -0.452 55.106 55.803 -0.408 0.000 1.116 325 Q CB 0.322 28.724 28.738 -0.560 0.000 1.209 325 Q HN 0.327 nan 8.270 nan 0.000 0.460 326 S N 1.289 116.919 115.700 -0.118 0.000 2.380 326 S HA -0.308 4.258 4.470 0.160 0.000 0.229 326 S C 1.756 176.339 174.600 -0.030 0.000 1.043 326 S CA 1.538 59.703 58.200 -0.058 0.000 1.038 326 S CB -1.053 62.152 63.200 0.008 0.000 0.872 326 S HN 0.691 nan 8.310 nan 0.000 0.456 327 F N 2.667 122.680 119.950 0.104 0.000 2.257 327 F HA -0.108 4.515 4.527 0.161 0.000 0.302 327 F C 1.925 177.912 175.800 0.312 0.000 1.056 327 F CA 1.454 59.606 58.000 0.253 0.000 1.353 327 F CB -0.740 38.539 39.000 0.464 0.000 1.064 327 F HN 0.107 nan 8.300 nan 0.000 0.520 328 E N 0.701 120.548 120.200 -0.588 0.000 2.208 328 E HA -0.098 4.348 4.350 0.160 0.000 0.193 328 E C 2.300 178.858 176.600 -0.071 0.000 0.988 328 E CA 1.134 57.280 56.400 -0.422 0.000 0.828 328 E CB -0.274 29.099 29.700 -0.545 0.000 0.763 328 E HN 0.550 nan 8.360 nan 0.000 0.478 329 S N 0.722 116.399 115.700 -0.039 0.000 2.428 329 S HA -0.030 4.536 4.470 0.160 0.000 0.230 329 S C 1.081 175.730 174.600 0.081 0.000 1.014 329 S CA 0.226 58.435 58.200 0.014 0.000 0.957 329 S CB 0.059 63.255 63.200 -0.006 0.000 0.784 329 S HN 0.028 nan 8.310 nan 0.000 0.499 330 R N 2.771 123.362 120.500 0.151 0.000 2.489 330 R HA 0.147 4.584 4.340 0.160 0.000 0.287 330 R C -1.104 175.357 176.300 0.267 0.000 1.053 330 R CA 0.285 56.481 56.100 0.160 0.000 1.036 330 R CB 0.056 30.432 30.300 0.126 0.000 0.966 330 R HN 0.045 nan 8.270 nan 0.000 0.432 331 D N 4.642 125.126 120.400 0.140 0.000 2.473 331 D HA 0.239 4.975 4.640 0.160 0.000 0.226 331 D C -0.198 176.128 176.300 0.044 0.000 1.089 331 D CA -0.108 53.995 54.000 0.170 0.000 0.883 331 D CB 0.634 41.496 40.800 0.102 0.000 1.029 331 D HN 0.243 nan 8.370 nan 0.000 0.517 332 L N 0.620 121.848 121.223 0.007 0.000 2.271 332 L HA 0.544 4.980 4.340 0.160 0.000 0.265 332 L C 0.329 177.128 176.870 -0.118 0.000 1.013 332 L CA -1.212 53.422 54.840 -0.343 0.000 0.820 332 L CB 1.228 42.632 42.059 -1.091 0.000 1.352 332 L HN -0.003 nan 8.230 nan 0.000 0.443 333 L N 0.752 121.881 121.223 -0.156 0.000 2.418 333 L HA 0.259 4.695 4.340 0.160 0.000 0.265 333 L C 1.320 178.245 176.870 0.091 0.000 1.143 333 L CA -0.369 54.469 54.840 -0.004 0.000 0.809 333 L CB 1.013 43.048 42.059 -0.040 0.000 1.124 333 L HN 0.565 nan 8.230 nan 0.000 0.456 334 I N 0.673 121.345 120.570 0.170 0.000 2.181 334 I HA -0.345 3.921 4.170 0.160 0.000 0.247 334 I C 1.494 177.693 176.117 0.137 0.000 1.081 334 I CA 1.518 62.951 61.300 0.221 0.000 1.340 334 I CB -0.170 37.923 38.000 0.154 0.000 1.036 334 I HN 0.761 nan 8.210 nan 0.000 0.417 335 D N 0.098 120.517 120.400 0.030 0.000 2.317 335 D HA -0.093 4.643 4.640 0.160 0.000 0.211 335 D C 2.055 178.312 176.300 -0.072 0.000 0.966 335 D CA 0.730 54.707 54.000 -0.037 0.000 0.876 335 D CB 0.022 40.794 40.800 -0.047 0.000 0.927 335 D HN 0.448 nan 8.370 nan 0.000 0.519 336 E N -0.774 119.360 120.200 -0.110 0.000 2.086 336 E HA -0.074 4.372 4.350 0.160 0.000 0.190 336 E C 1.818 178.299 176.600 -0.198 0.000 0.975 336 E CA 0.412 56.684 56.400 -0.214 0.000 0.813 336 E CB -0.110 29.377 29.700 -0.354 0.000 0.768 336 E HN 0.364 nan 8.360 nan 0.000 0.457 337 W N 1.901 123.139 121.300 -0.105 0.000 2.374 337 W HA -0.120 4.637 4.660 0.162 0.000 0.288 337 W C 2.407 178.885 176.519 -0.067 0.000 1.218 337 W CA 0.595 57.867 57.345 -0.122 0.000 1.245 337 W CB 0.125 29.583 29.460 -0.002 0.000 1.126 337 W HN 0.007 nan 8.180 nan 0.000 0.545 338 K N 0.180 120.616 120.400 0.059 0.000 2.103 338 K HA -0.169 4.247 4.320 0.160 0.000 0.204 338 K C 2.312 178.881 176.600 -0.052 0.000 1.052 338 K CA 1.581 57.685 56.287 -0.304 0.000 0.945 338 K CB -0.410 31.726 32.500 -0.607 0.000 0.722 338 K HN -0.007 nan 8.250 nan 0.000 0.443 339 S N 0.476 116.155 115.700 -0.036 0.000 2.368 339 S HA -0.101 4.466 4.470 0.160 0.000 0.224 339 S C 1.916 176.560 174.600 0.073 0.000 1.029 339 S CA 0.833 59.036 58.200 0.004 0.000 0.988 339 S CB -0.194 62.978 63.200 -0.045 0.000 0.838 339 S HN 0.262 nan 8.310 nan 0.000 0.462 340 L N 1.599 122.842 121.223 0.034 0.000 2.079 340 L HA -0.059 4.377 4.340 0.160 0.000 0.210 340 L C 2.739 179.792 176.870 0.305 0.000 1.081 340 L CA 2.021 56.899 54.840 0.064 0.000 0.752 340 L CB -1.515 40.392 42.059 -0.253 0.000 0.896 340 L HN 0.338 nan 8.230 nan 0.000 0.433 341 T N -2.354 112.429 114.554 0.382 0.000 2.812 341 T HA -0.191 4.255 4.350 0.160 0.000 0.264 341 T C 1.733 176.583 174.700 0.251 0.000 1.042 341 T CA 1.006 63.396 62.100 0.483 0.000 1.140 341 T CB -0.413 68.860 68.868 0.676 0.000 0.870 341 T HN 0.201 nan 8.240 nan 0.000 0.445 342 Y N 2.719 122.970 120.300 -0.082 0.000 2.081 342 Y HA -0.249 4.397 4.550 0.160 0.000 0.280 342 Y C 2.081 177.851 175.900 -0.218 0.000 1.163 342 Y CA 1.630 59.420 58.100 -0.516 0.000 1.135 342 Y CB -0.625 37.474 38.460 -0.603 0.000 0.970 342 Y HN 0.147 nan 8.280 nan 0.000 0.498 343 D N -0.077 120.291 120.400 -0.053 0.000 2.133 343 D HA -0.186 4.550 4.640 0.160 0.000 0.195 343 D C 2.036 178.308 176.300 -0.048 0.000 0.997 343 D CA 1.662 55.627 54.000 -0.058 0.000 0.840 343 D CB -0.207 40.621 40.800 0.047 0.000 0.947 343 D HN 0.479 nan 8.370 nan 0.000 0.452 344 E N 0.237 120.454 120.200 0.029 0.000 2.106 344 E HA -0.070 4.376 4.350 0.160 0.000 0.192 344 E C 2.468 179.081 176.600 0.022 0.000 0.984 344 E CA 0.190 56.620 56.400 0.051 0.000 0.806 344 E CB -0.174 29.568 29.700 0.071 0.000 0.750 344 E HN 0.191 nan 8.360 nan 0.000 0.458 345 V N 1.439 121.315 119.914 -0.064 0.000 2.261 345 V HA -0.254 3.962 4.120 0.160 0.000 0.246 345 V C 2.390 178.430 176.094 -0.090 0.000 1.047 345 V CA 1.406 63.654 62.300 -0.087 0.000 1.015 345 V CB -0.460 31.261 31.823 -0.171 0.000 0.642 345 V HN 0.131 nan 8.190 nan 0.000 0.446 346 I N 1.306 121.718 120.570 -0.264 0.000 2.248 346 I HA -0.218 4.048 4.170 0.160 0.000 0.248 346 I C 2.417 178.509 176.117 -0.042 0.000 1.107 346 I CA 2.168 63.347 61.300 -0.202 0.000 1.373 346 I CB -0.554 37.250 38.000 -0.326 0.000 1.055 346 I HN 0.480 nan 8.210 nan 0.000 0.418 347 S N -0.774 114.924 115.700 -0.004 0.000 2.605 347 S HA 0.048 4.615 4.470 0.160 0.000 0.217 347 S C 0.725 175.373 174.600 0.080 0.000 0.958 347 S CA -0.522 57.697 58.200 0.032 0.000 0.919 347 S CB -0.895 62.322 63.200 0.028 0.000 0.780 347 S HN 0.191 nan 8.310 nan 0.000 0.507 348 F N 2.790 122.732 119.950 -0.013 0.000 2.538 348 F HA 0.449 5.072 4.527 0.160 0.000 0.371 348 F C -0.375 175.434 175.800 0.015 0.000 1.087 348 F CA -0.515 57.490 58.000 0.009 0.000 1.250 348 F CB 0.718 39.729 39.000 0.019 0.000 1.110 348 F HN -0.062 nan 8.300 nan 0.000 0.570 349 V N 8.464 127.893 119.914 -0.809 0.000 2.384 349 V HA 0.333 4.549 4.120 0.160 0.000 0.287 349 V C -2.000 173.458 176.094 -1.061 0.000 1.020 349 V CA -1.784 60.111 62.300 -0.675 0.000 0.850 349 V CB 1.240 32.876 31.823 -0.312 0.000 0.987 349 V HN 0.675 nan 8.190 nan 0.000 0.436 350 P HA 0.257 nan 4.420 nan 0.000 0.269 350 P C -2.419 174.784 177.300 -0.162 0.000 1.209 350 P CA -0.980 61.943 63.100 -0.295 0.000 0.776 350 P CB -0.232 31.475 31.700 0.012 0.000 0.876 351 P HA 0.182 nan 4.420 nan 0.000 0.272 351 P C -2.081 175.211 177.300 -0.013 0.000 1.230 351 P CA -0.942 62.147 63.100 -0.019 0.000 0.788 351 P CB -0.892 30.829 31.700 0.036 0.000 0.949 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726