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 3gi3_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVXXXX XXSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFYXXXX XXXXXXXXVA 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 0.000 176.375 176.300 0.125 0.000 0.893 5 R CA 0.000 56.179 56.100 0.131 0.000 0.921 5 R CB 0.000 30.392 30.300 0.153 0.000 0.687 6 P HA 0.216 nan 4.420 nan 0.000 0.277 6 P C -1.017 176.352 177.300 0.114 0.000 1.276 6 P CA -0.444 62.660 63.100 0.006 0.000 0.788 6 P CB 0.749 32.317 31.700 -0.219 0.000 1.114 7 T N 0.160 114.729 114.554 0.026 0.000 2.770 7 T HA 0.498 4.845 4.350 -0.005 0.000 0.297 7 T C -0.628 174.143 174.700 0.118 0.000 0.997 7 T CA -0.628 61.559 62.100 0.145 0.000 0.949 7 T CB -0.659 68.264 68.868 0.090 0.000 0.941 7 T HN 0.071 nan 8.240 nan 0.000 0.457 8 F N 4.360 124.330 119.950 0.034 0.000 2.370 8 F HA 0.600 5.124 4.527 -0.005 0.000 0.319 8 F C 0.109 175.984 175.800 0.125 0.000 1.129 8 F CA -0.824 57.185 58.000 0.015 0.000 1.109 8 F CB 0.754 39.737 39.000 -0.028 0.000 1.262 8 F HN 0.661 nan 8.300 nan 0.000 0.534 9 Y N -1.324 119.097 120.300 0.202 0.000 2.504 9 Y HA 0.733 5.280 4.550 -0.005 0.000 0.344 9 Y C -0.847 175.149 175.900 0.159 0.000 1.023 9 Y CA -1.755 56.429 58.100 0.140 0.000 1.020 9 Y CB 1.094 39.601 38.460 0.078 0.000 1.282 9 Y HN 0.508 nan 8.280 nan 0.000 0.454 10 R N 2.196 122.840 120.500 0.239 0.000 2.553 10 R HA 0.618 4.955 4.340 -0.005 0.000 0.263 10 R C -1.064 175.382 176.300 0.243 0.000 1.066 10 R CA -0.961 55.242 56.100 0.172 0.000 1.135 10 R CB 1.493 31.887 30.300 0.156 0.000 1.148 10 R HN 0.907 nan 8.270 nan 0.000 0.558 11 Q N 0.408 120.336 119.800 0.213 0.000 2.849 11 Q HA 0.082 4.419 4.340 -0.005 0.000 0.267 11 Q C -1.983 174.154 176.000 0.228 0.000 0.957 11 Q CA -0.490 55.445 55.803 0.220 0.000 0.856 11 Q CB 1.870 30.760 28.738 0.254 0.000 1.740 11 Q HN 0.653 nan 8.270 nan 0.000 0.441 12 E N 2.909 123.218 120.200 0.182 0.000 2.165 12 E HA 0.432 4.779 4.350 -0.005 0.000 0.266 12 E C -1.335 175.354 176.600 0.149 0.000 0.889 12 E CA -0.684 55.831 56.400 0.192 0.000 0.756 12 E CB 1.039 30.823 29.700 0.140 0.000 1.131 12 E HN 0.398 nan 8.360 nan 0.000 0.411 13 L N 3.014 124.348 121.223 0.185 0.000 2.345 13 L HA 0.313 4.650 4.340 -0.005 0.000 0.274 13 L C 0.434 177.379 176.870 0.126 0.000 0.999 13 L CA 0.088 54.972 54.840 0.074 0.000 0.849 13 L CB -0.057 41.922 42.059 -0.133 0.000 1.220 13 L HN 0.874 nan 8.230 nan 0.000 0.422 14 N N 3.080 121.831 118.700 0.085 0.000 2.681 14 N HA -0.251 4.486 4.740 -0.005 0.000 0.259 14 N C 0.904 176.476 175.510 0.103 0.000 1.066 14 N CA 1.167 54.266 53.050 0.083 0.000 0.717 14 N CB -2.132 36.402 38.487 0.079 0.000 0.885 14 N HN 0.767 nan 8.380 nan 0.000 0.547 15 K N -2.258 118.199 120.400 0.096 0.000 3.020 15 K HA -0.176 4.141 4.320 -0.005 0.000 0.266 15 K C -0.339 176.330 176.600 0.115 0.000 1.067 15 K CA 1.518 57.859 56.287 0.090 0.000 0.780 15 K CB -1.890 30.649 32.500 0.065 0.000 1.220 15 K HN 0.927 nan 8.250 nan 0.000 0.483 16 T N 0.780 115.443 114.554 0.181 0.000 2.841 16 T HA 0.463 4.810 4.350 -0.005 0.000 0.285 16 T C -0.364 174.536 174.700 0.333 0.000 0.991 16 T CA -0.822 61.418 62.100 0.233 0.000 0.966 16 T CB 1.419 70.508 68.868 0.369 0.000 0.962 16 T HN 0.259 nan 8.240 nan 0.000 0.438 17 I N 2.676 123.357 120.570 0.185 0.000 2.441 17 I HA 0.568 4.735 4.170 -0.005 0.000 0.287 17 I C -1.588 174.639 176.117 0.183 0.000 1.049 17 I CA -0.649 60.773 61.300 0.203 0.000 1.381 17 I CB 0.253 38.315 38.000 0.104 0.000 1.409 17 I HN 0.597 nan 8.210 nan 0.000 0.523 18 W N 6.554 127.924 121.300 0.115 0.000 2.619 18 W HA 0.518 5.175 4.660 -0.005 0.000 0.327 18 W C -0.574 175.954 176.519 0.015 0.000 1.027 18 W CA -0.521 56.902 57.345 0.130 0.000 1.233 18 W CB 1.273 30.784 29.460 0.085 0.000 1.370 18 W HN 0.453 nan 8.180 nan 0.000 0.453 19 E N 3.322 123.625 120.200 0.171 0.000 2.207 19 E HA 0.479 4.826 4.350 -0.005 0.000 0.250 19 E C -0.993 175.616 176.600 0.015 0.000 0.890 19 E CA -0.475 55.972 56.400 0.079 0.000 0.749 19 E CB 1.147 30.945 29.700 0.163 0.000 1.193 19 E HN 0.369 nan 8.360 nan 0.000 0.423 20 V N 1.127 120.923 119.914 -0.196 0.000 3.102 20 V HA 0.720 4.837 4.120 -0.005 0.000 0.312 20 V C -2.808 172.898 176.094 -0.647 0.000 1.135 20 V CA -2.901 59.175 62.300 -0.373 0.000 1.022 20 V CB 1.682 33.367 31.823 -0.231 0.000 1.056 20 V HN 0.432 nan 8.190 nan 0.000 0.436 21 P HA 0.201 nan 4.420 nan 0.000 0.269 21 P C 0.546 177.704 177.300 -0.236 0.000 1.209 21 P CA 0.179 62.758 63.100 -0.869 0.000 0.776 21 P CB 0.408 31.549 31.700 -0.932 0.000 0.876 22 E N 2.004 122.179 120.200 -0.042 0.000 2.267 22 E HA -0.279 4.068 4.350 -0.005 0.000 0.197 22 E C 1.888 178.480 176.600 -0.013 0.000 0.998 22 E CA 0.776 57.257 56.400 0.136 0.000 0.830 22 E CB -0.165 29.547 29.700 0.019 0.000 0.751 22 E HN 0.421 nan 8.360 nan 0.000 0.491 23 R N 0.803 121.169 120.500 -0.222 0.000 2.113 23 R HA -0.177 4.160 4.340 -0.005 0.000 0.244 23 R C 0.150 176.226 176.300 -0.374 0.000 1.142 23 R CA 1.262 57.131 56.100 -0.385 0.000 0.953 23 R CB -0.235 29.662 30.300 -0.672 0.000 0.860 23 R HN 0.103 nan 8.270 nan 0.000 0.438 24 Y N 1.664 121.969 120.300 0.010 0.000 2.365 24 Y HA 0.232 4.779 4.550 -0.005 0.000 0.340 24 Y C 0.270 176.280 175.900 0.183 0.000 1.016 24 Y CA -0.649 57.497 58.100 0.076 0.000 1.196 24 Y CB 1.018 39.498 38.460 0.034 0.000 1.167 24 Y HN 0.104 nan 8.280 nan 0.000 0.509 25 Q N 1.577 121.561 119.800 0.306 0.000 2.445 25 Q HA 0.307 4.644 4.340 -0.005 0.000 0.281 25 Q C -0.335 175.790 176.000 0.208 0.000 1.101 25 Q CA -1.068 54.876 55.803 0.235 0.000 0.833 25 Q CB 1.597 30.411 28.738 0.126 0.000 1.416 25 Q HN 0.719 nan 8.270 nan 0.000 0.451 26 N N 0.335 119.106 118.700 0.117 0.000 2.688 26 N HA -0.199 4.538 4.740 -0.005 0.000 0.258 26 N C -0.900 174.653 175.510 0.072 0.000 1.016 26 N CA 0.393 53.485 53.050 0.070 0.000 0.747 26 N CB -1.357 37.151 38.487 0.035 0.000 0.895 26 N HN 0.372 nan 8.380 nan 0.000 0.543 27 L N 0.160 121.417 121.223 0.057 0.000 2.453 27 L HA 0.192 4.529 4.340 -0.005 0.000 0.272 27 L C 0.919 177.731 176.870 -0.096 0.000 1.182 27 L CA 0.926 55.737 54.840 -0.049 0.000 0.858 27 L CB 1.004 42.977 42.059 -0.144 0.000 1.120 27 L HN 0.270 nan 8.230 nan 0.000 0.474 28 S N 4.355 119.983 115.700 -0.121 0.000 2.614 28 S HA 0.608 5.075 4.470 -0.005 0.000 0.288 28 S C -2.645 171.878 174.600 -0.130 0.000 1.137 28 S CA -1.361 56.780 58.200 -0.098 0.000 0.992 28 S CB 1.444 64.624 63.200 -0.033 0.000 1.026 28 S HN 0.249 nan 8.310 nan 0.000 0.486 29 P HA 0.226 nan 4.420 nan 0.000 0.268 29 P C -0.732 176.553 177.300 -0.025 0.000 1.205 29 P CA -0.174 62.871 63.100 -0.091 0.000 0.771 29 P CB 0.642 32.311 31.700 -0.051 0.000 0.858 38 V N 0.989 121.081 119.914 0.298 0.000 2.769 38 V HA 0.778 4.895 4.120 -0.005 0.000 0.312 38 V C -0.312 175.860 176.094 0.131 0.000 1.061 38 V CA -0.564 61.892 62.300 0.260 0.000 0.931 38 V CB 1.801 33.708 31.823 0.140 0.000 1.010 38 V HN 1.209 nan 8.190 nan 0.000 0.433 39 C N 2.709 122.014 119.300 0.009 0.000 2.547 39 C HA 0.840 5.297 4.460 -0.005 0.000 0.313 39 C C 0.484 175.412 174.990 -0.102 0.000 1.191 39 C CA -0.698 58.182 59.018 -0.231 0.000 1.474 39 C CB 1.197 28.481 27.740 -0.761 0.000 2.081 39 C HN 1.053 nan 8.230 nan 0.000 0.476 40 A N 2.469 125.246 122.820 -0.071 0.000 2.304 40 A HA 0.924 5.241 4.320 -0.005 0.000 0.301 40 A C -0.068 177.520 177.584 0.006 0.000 1.132 40 A CA 0.190 52.223 52.037 -0.006 0.000 0.819 40 A CB 0.656 19.668 19.000 0.020 0.000 1.094 40 A HN 1.596 nan 8.150 nan 0.000 0.492 41 A N 0.648 123.509 122.820 0.068 0.000 2.588 41 A HA 0.717 5.034 4.320 -0.005 0.000 0.290 41 A C -1.484 176.238 177.584 0.231 0.000 1.136 41 A CA -0.459 51.663 52.037 0.143 0.000 0.681 41 A CB 0.742 19.832 19.000 0.150 0.000 1.282 41 A HN 1.401 nan 8.150 nan 0.000 0.421 42 F N 1.423 121.447 119.950 0.123 0.000 2.375 42 F HA 0.463 4.987 4.527 -0.005 0.000 0.361 42 F C -0.255 175.623 175.800 0.129 0.000 1.117 42 F CA -0.466 57.600 58.000 0.110 0.000 1.037 42 F CB 1.077 40.112 39.000 0.059 0.000 1.192 42 F HN 0.542 nan 8.300 nan 0.000 0.452 43 D N 4.550 124.838 120.400 -0.188 0.000 2.374 43 D HA 0.087 4.724 4.640 -0.005 0.000 0.240 43 D C 1.018 177.147 176.300 -0.285 0.000 1.229 43 D CA 0.163 54.081 54.000 -0.136 0.000 0.895 43 D CB 1.348 42.140 40.800 -0.014 0.000 1.046 43 D HN 0.638 nan 8.370 nan 0.000 0.498 44 T N 3.154 117.666 114.554 -0.070 0.000 2.929 44 T HA -0.167 4.180 4.350 -0.005 0.000 0.271 44 T C 1.655 176.319 174.700 -0.060 0.000 1.085 44 T CA 0.906 63.034 62.100 0.047 0.000 1.125 44 T CB 0.096 69.001 68.868 0.061 0.000 0.874 44 T HN 0.424 nan 8.240 nan 0.000 0.494 45 K N 0.872 121.191 120.400 -0.135 0.000 2.217 45 K HA -0.076 4.241 4.320 -0.005 0.000 0.202 45 K C 2.152 178.700 176.600 -0.088 0.000 1.051 45 K CA 1.477 57.701 56.287 -0.105 0.000 0.952 45 K CB 0.126 32.554 32.500 -0.120 0.000 0.736 45 K HN 0.507 nan 8.250 nan 0.000 0.453 46 T N -5.682 108.795 114.554 -0.128 0.000 2.966 46 T HA 0.238 4.585 4.350 -0.005 0.000 0.254 46 T C 1.187 175.684 174.700 -0.339 0.000 0.961 46 T CA 0.495 62.504 62.100 -0.152 0.000 0.915 46 T CB 0.875 69.742 68.868 -0.002 0.000 1.186 46 T HN 0.233 nan 8.240 nan 0.000 0.505 47 G N 1.020 109.570 108.800 -0.416 0.000 2.176 47 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.253 47 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.253 47 G C -0.132 174.338 174.900 -0.717 0.000 0.979 47 G CA 0.227 45.021 45.100 -0.510 0.000 0.641 47 G HN 0.816 nan 8.290 nan 0.000 0.530 48 H N 0.072 118.867 119.070 -0.459 0.000 2.472 48 H HA 0.631 5.184 4.556 -0.005 0.000 0.335 48 H C 0.766 175.906 175.328 -0.315 0.000 1.136 48 H CA -0.787 55.102 56.048 -0.264 0.000 1.264 48 H CB 0.733 30.463 29.762 -0.053 0.000 1.486 48 H HN 0.232 nan 8.280 nan 0.000 0.517 49 R N 1.566 122.084 120.500 0.031 0.000 2.390 49 R HA 0.337 4.674 4.340 -0.005 0.000 0.291 49 R C -0.582 175.769 176.300 0.085 0.000 1.070 49 R CA -0.621 55.510 56.100 0.052 0.000 1.014 49 R CB 0.878 31.247 30.300 0.116 0.000 1.007 49 R HN 0.373 nan 8.270 nan 0.000 0.466 50 V N -1.301 118.660 119.914 0.078 0.000 3.074 50 V HA 0.907 5.024 4.120 -0.005 0.000 0.314 50 V C -0.528 175.581 176.094 0.025 0.000 1.117 50 V CA -1.265 61.067 62.300 0.053 0.000 1.014 50 V CB 1.987 33.841 31.823 0.052 0.000 1.057 50 V HN 0.813 nan 8.190 nan 0.000 0.438 51 A N 1.603 124.417 122.820 -0.009 0.000 2.303 51 A HA 0.830 5.147 4.320 -0.005 0.000 0.320 51 A C -0.653 176.908 177.584 -0.039 0.000 1.192 51 A CA -0.629 51.398 52.037 -0.017 0.000 0.821 51 A CB 1.280 20.265 19.000 -0.024 0.000 1.188 51 A HN 1.299 nan 8.150 nan 0.000 0.492 52 V N 3.212 123.127 119.914 0.002 0.000 2.357 52 V HA 0.396 4.513 4.120 -0.005 0.000 0.284 52 V C 0.123 176.344 176.094 0.211 0.000 1.018 52 V CA -0.568 61.772 62.300 0.067 0.000 0.841 52 V CB 1.351 33.252 31.823 0.129 0.000 0.991 52 V HN 0.894 nan 8.190 nan 0.000 0.437 53 K N 4.992 125.447 120.400 0.093 0.000 2.265 53 K HA 0.473 4.790 4.320 -0.005 0.000 0.267 53 K C -0.447 176.106 176.600 -0.078 0.000 0.994 53 K CA -0.665 55.652 56.287 0.050 0.000 0.860 53 K CB 1.139 33.588 32.500 -0.085 0.000 1.099 53 K HN 0.646 nan 8.250 nan 0.000 0.448 54 K N 6.489 126.783 120.400 -0.177 0.000 2.240 54 K HA 0.239 4.556 4.320 -0.005 0.000 0.271 54 K C -0.565 175.735 176.600 -0.499 0.000 1.018 54 K CA -0.598 55.311 56.287 -0.631 0.000 0.874 54 K CB 0.701 32.515 32.500 -1.143 0.000 1.098 54 K HN 0.623 nan 8.250 nan 0.000 0.458 55 L N 3.301 124.207 121.223 -0.527 0.000 2.416 55 L HA 0.004 4.341 4.340 -0.005 0.000 0.272 55 L C 1.639 178.251 176.870 -0.429 0.000 1.161 55 L CA -0.113 54.470 54.840 -0.428 0.000 0.845 55 L CB 1.264 43.059 42.059 -0.439 0.000 1.119 55 L HN 0.875 nan 8.230 nan 0.000 0.464 56 S N 3.180 118.673 115.700 -0.345 0.000 2.485 56 S HA -0.071 4.396 4.470 -0.005 0.000 0.211 56 S C 0.905 175.335 174.600 -0.284 0.000 1.237 56 S CA 1.013 59.044 58.200 -0.283 0.000 1.796 56 S CB 0.121 63.180 63.200 -0.235 0.000 0.923 56 S HN 0.644 nan 8.310 nan 0.000 0.374 57 R N 1.659 122.021 120.500 -0.230 0.000 2.664 57 R HA 0.272 4.609 4.340 -0.005 0.000 0.281 57 R C -1.923 174.260 176.300 -0.196 0.000 1.383 57 R CA -1.618 54.390 56.100 -0.153 0.000 1.563 57 R CB 1.241 31.541 30.300 0.001 0.000 1.131 57 R HN 0.512 nan 8.270 nan 0.000 0.599 58 P HA -0.197 nan 4.420 nan 0.000 0.218 58 P C 0.186 176.990 177.300 -0.826 0.000 1.152 58 P CA 1.678 64.269 63.100 -0.847 0.000 0.857 58 P CB 0.144 31.034 31.700 -1.351 0.000 0.787 59 F N -1.394 118.530 119.950 -0.044 0.000 2.764 59 F HA 0.365 4.889 4.527 -0.005 0.000 0.310 59 F C 2.353 178.148 175.800 -0.009 0.000 1.124 59 F CA -0.673 57.318 58.000 -0.015 0.000 1.252 59 F CB -0.767 38.194 39.000 -0.065 0.000 1.010 59 F HN -0.131 nan 8.300 nan 0.000 0.518 60 Q N 1.269 121.124 119.800 0.091 0.000 2.124 60 Q HA -0.089 4.248 4.340 -0.005 0.000 0.202 60 Q C 0.697 176.658 176.000 -0.064 0.000 0.977 60 Q CA 1.455 57.259 55.803 0.000 0.000 0.850 60 Q CB 0.322 29.038 28.738 -0.037 0.000 0.901 60 Q HN 0.456 nan 8.270 nan 0.000 0.429 61 S N -2.532 113.108 115.700 -0.100 0.000 2.651 61 S HA 0.338 4.806 4.470 -0.005 0.000 0.279 61 S C 0.673 175.292 174.600 0.032 0.000 1.148 61 S CA -0.867 57.283 58.200 -0.083 0.000 0.837 61 S CB 0.399 63.465 63.200 -0.223 0.000 1.138 61 S HN 0.234 nan 8.310 nan 0.000 0.478 62 I N 0.904 121.515 120.570 0.067 0.000 2.361 62 I HA -0.134 4.033 4.170 -0.005 0.000 0.251 62 I C 1.627 177.776 176.117 0.053 0.000 1.133 62 I CA 0.957 62.348 61.300 0.151 0.000 1.413 62 I CB -0.273 37.842 38.000 0.191 0.000 1.073 62 I HN 0.607 nan 8.210 nan 0.000 0.424 63 I N 0.071 120.654 120.570 0.023 0.000 2.252 63 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 63 I C 2.420 178.567 176.117 0.049 0.000 1.102 63 I CA 1.861 63.169 61.300 0.014 0.000 1.385 63 I CB -1.683 36.332 38.000 0.025 0.000 1.064 63 I HN 0.371 nan 8.210 nan 0.000 0.414 64 H N 0.575 119.596 119.070 -0.082 0.000 2.333 64 H HA -0.032 4.521 4.556 -0.005 0.000 0.302 64 H C 2.320 177.551 175.328 -0.162 0.000 1.075 64 H CA 1.015 56.987 56.048 -0.128 0.000 1.348 64 H CB 0.337 30.020 29.762 -0.132 0.000 1.393 64 H HN 0.305 nan 8.280 nan 0.000 0.509 65 A N 1.459 124.317 122.820 0.064 0.000 1.892 65 A HA -0.246 4.071 4.320 -0.005 0.000 0.218 65 A C 2.199 179.691 177.584 -0.154 0.000 1.188 65 A CA 1.940 54.050 52.037 0.123 0.000 0.631 65 A CB -0.487 18.724 19.000 0.352 0.000 0.822 65 A HN 0.310 nan 8.150 nan 0.000 0.447 66 K N -0.789 119.280 120.400 -0.550 0.000 2.097 66 K HA -0.129 4.188 4.320 -0.005 0.000 0.205 66 K C 2.351 178.721 176.600 -0.382 0.000 1.050 66 K CA 1.306 57.010 56.287 -0.972 0.000 0.938 66 K CB -0.162 31.708 32.500 -1.049 0.000 0.718 66 K HN 0.449 nan 8.250 nan 0.000 0.442 67 R N -0.079 120.292 120.500 -0.216 0.000 2.075 67 R HA -0.097 4.240 4.340 -0.005 0.000 0.232 67 R C 1.911 178.123 176.300 -0.145 0.000 1.126 67 R CA 1.872 57.891 56.100 -0.134 0.000 0.963 67 R CB -0.240 29.989 30.300 -0.119 0.000 0.858 67 R HN 0.164 nan 8.270 nan 0.000 0.435 68 T N -0.057 114.398 114.554 -0.166 0.000 2.674 68 T HA -0.219 4.128 4.350 -0.005 0.000 0.265 68 T C 1.377 176.046 174.700 -0.052 0.000 1.039 68 T CA 1.688 63.692 62.100 -0.161 0.000 1.150 68 T CB -0.460 68.254 68.868 -0.258 0.000 0.864 68 T HN 0.398 nan 8.240 nan 0.000 0.427 69 Y N 1.829 122.034 120.300 -0.157 0.000 2.128 69 Y HA -0.203 4.343 4.550 -0.005 0.000 0.284 69 Y C 2.803 178.523 175.900 -0.299 0.000 1.154 69 Y CA 1.765 59.753 58.100 -0.187 0.000 1.149 69 Y CB -0.095 38.215 38.460 -0.250 0.000 0.976 69 Y HN -0.012 nan 8.280 nan 0.000 0.505 70 R N 0.604 120.922 120.500 -0.303 0.000 2.096 70 R HA -0.280 4.057 4.340 -0.005 0.000 0.240 70 R C 2.302 178.547 176.300 -0.091 0.000 1.139 70 R CA 2.224 58.237 56.100 -0.145 0.000 0.952 70 R CB -0.445 29.938 30.300 0.138 0.000 0.854 70 R HN 0.581 nan 8.270 nan 0.000 0.436 71 E N 0.185 120.320 120.200 -0.109 0.000 2.107 71 E HA -0.160 4.188 4.350 -0.005 0.000 0.191 71 E C 2.127 178.657 176.600 -0.116 0.000 0.982 71 E CA 0.737 57.076 56.400 -0.102 0.000 0.809 71 E CB -0.070 29.555 29.700 -0.126 0.000 0.756 71 E HN 0.411 nan 8.360 nan 0.000 0.459 72 L N 0.465 121.602 121.223 -0.144 0.000 2.027 72 L HA -0.175 4.162 4.340 -0.005 0.000 0.206 72 L C 2.676 179.476 176.870 -0.117 0.000 1.074 72 L CA 1.122 55.886 54.840 -0.127 0.000 0.745 72 L CB -0.259 41.747 42.059 -0.088 0.000 0.898 72 L HN 0.189 nan 8.230 nan 0.000 0.433 73 R N -0.293 120.077 120.500 -0.217 0.000 2.080 73 R HA -0.205 4.132 4.340 -0.005 0.000 0.236 73 R C 2.048 178.403 176.300 0.091 0.000 1.137 73 R CA 1.333 57.371 56.100 -0.102 0.000 0.943 73 R CB -1.370 28.758 30.300 -0.287 0.000 0.846 73 R HN 0.283 nan 8.270 nan 0.000 0.431 74 L N 1.021 122.289 121.223 0.076 0.000 2.012 74 L HA -0.134 4.203 4.340 -0.005 0.000 0.210 74 L C 2.095 178.933 176.870 -0.054 0.000 1.073 74 L CA 1.608 56.425 54.840 -0.039 0.000 0.748 74 L CB -0.820 41.238 42.059 -0.001 0.000 0.891 74 L HN 0.048 nan 8.230 nan 0.000 0.431 75 L N -0.310 120.888 121.223 -0.041 0.000 2.131 75 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 75 L C 2.503 179.380 176.870 0.011 0.000 1.092 75 L CA 1.606 56.421 54.840 -0.041 0.000 0.759 75 L CB -0.909 41.098 42.059 -0.086 0.000 0.903 75 L HN 0.314 nan 8.230 nan 0.000 0.435 76 K N -1.884 118.547 120.400 0.052 0.000 2.283 76 K HA -0.178 4.139 4.320 -0.005 0.000 0.202 76 K C 1.811 178.522 176.600 0.184 0.000 1.048 76 K CA 0.939 57.319 56.287 0.155 0.000 0.948 76 K CB -0.057 32.551 32.500 0.180 0.000 0.742 76 K HN 0.342 nan 8.250 nan 0.000 0.458 77 H N -0.340 118.736 119.070 0.011 0.000 2.547 77 H HA 0.169 4.722 4.556 -0.005 0.000 0.272 77 H C 0.127 175.467 175.328 0.020 0.000 0.971 77 H CA 0.124 56.163 56.048 -0.015 0.000 1.245 77 H CB 0.400 30.030 29.762 -0.221 0.000 1.440 77 H HN -0.118 nan 8.280 nan 0.000 0.540 78 M N 1.859 121.473 119.600 0.024 0.000 2.364 78 M HA 0.102 4.580 4.480 -0.005 0.000 0.342 78 M C -0.612 175.667 176.300 -0.036 0.000 1.601 78 M CA 0.829 56.152 55.300 0.039 0.000 1.156 78 M CB 0.119 32.732 32.600 0.022 0.000 1.912 78 M HN 0.184 nan 8.290 nan 0.000 0.460 79 K N 3.003 123.348 120.400 -0.091 0.000 2.827 79 K HA 0.346 4.663 4.320 -0.005 0.000 0.186 79 K C -1.233 175.178 176.600 -0.315 0.000 1.093 79 K CA -0.352 55.854 56.287 -0.135 0.000 0.993 79 K CB 1.080 33.545 32.500 -0.059 0.000 1.199 79 K HN 0.617 nan 8.250 nan 0.000 0.598 80 H N -0.287 118.471 119.070 -0.520 0.000 2.974 80 H HA 0.145 4.698 4.556 -0.005 0.000 0.366 80 H C 0.372 175.503 175.328 -0.328 0.000 1.155 80 H CA -0.477 55.210 56.048 -0.600 0.000 1.186 80 H CB 1.481 30.540 29.762 -1.172 0.000 1.799 80 H HN 0.310 nan 8.280 nan 0.000 0.541 81 E N 2.102 121.940 120.200 -0.602 0.000 2.130 81 E HA -0.206 4.141 4.350 -0.005 0.000 0.196 81 E C 0.144 176.647 176.600 -0.162 0.000 0.998 81 E CA 1.545 57.749 56.400 -0.326 0.000 0.806 81 E CB -0.003 29.496 29.700 -0.336 0.000 0.738 81 E HN 0.577 nan 8.360 nan 0.000 0.459 82 N N 0.066 118.763 118.700 -0.005 0.000 2.320 82 N HA 0.105 4.842 4.740 -0.005 0.000 0.237 82 N C -1.322 174.191 175.510 0.006 0.000 1.129 82 N CA -0.164 52.901 53.050 0.024 0.000 0.854 82 N CB 1.146 39.641 38.487 0.012 0.000 1.083 82 N HN -0.152 nan 8.380 nan 0.000 0.504 83 V N 1.035 120.940 119.914 -0.015 0.000 2.733 83 V HA 0.255 4.372 4.120 -0.005 0.000 0.306 83 V C -0.040 176.023 176.094 -0.050 0.000 1.084 83 V CA -1.175 61.095 62.300 -0.049 0.000 0.905 83 V CB 2.519 34.289 31.823 -0.089 0.000 1.010 83 V HN 0.175 nan 8.190 nan 0.000 0.424 84 I N 3.358 123.903 120.570 -0.041 0.000 2.826 84 I HA 0.369 4.536 4.170 -0.005 0.000 0.295 84 I C 0.746 176.836 176.117 -0.044 0.000 1.213 84 I CA 0.988 62.262 61.300 -0.044 0.000 1.436 84 I CB 0.401 38.362 38.000 -0.065 0.000 1.348 84 I HN 0.803 nan 8.210 nan 0.000 0.570 85 G N 6.895 115.677 108.800 -0.031 0.000 2.498 85 G HA2 0.536 4.494 3.960 -0.005 0.000 0.312 85 G HA3 0.536 4.494 3.960 -0.005 0.000 0.312 85 G C -1.512 173.369 174.900 -0.031 0.000 1.230 85 G CA -0.836 44.251 45.100 -0.022 0.000 0.968 85 G HN 0.544 nan 8.290 nan 0.000 0.481 86 L N 1.257 122.479 121.223 -0.002 0.000 2.260 86 L HA 0.379 4.716 4.340 -0.005 0.000 0.289 86 L C 0.939 177.846 176.870 0.062 0.000 1.057 86 L CA -0.510 54.308 54.840 -0.037 0.000 0.811 86 L CB 1.340 43.344 42.059 -0.092 0.000 1.184 86 L HN 0.448 nan 8.230 nan 0.000 0.429 87 L N 3.038 124.245 121.223 -0.025 0.000 2.202 87 L HA 0.281 4.618 4.340 -0.005 0.000 0.205 87 L C 0.124 177.105 176.870 0.185 0.000 1.083 87 L CA 1.023 55.885 54.840 0.036 0.000 0.790 87 L CB -0.145 41.831 42.059 -0.137 0.000 0.942 87 L HN 0.750 nan 8.230 nan 0.000 0.452 88 D N -2.612 117.783 120.400 -0.009 0.000 2.648 88 D HA 0.397 5.034 4.640 -0.005 0.000 0.244 88 D C -1.696 174.424 176.300 -0.299 0.000 1.244 88 D CA -0.198 53.797 54.000 -0.009 0.000 0.772 88 D CB 2.018 42.991 40.800 0.288 0.000 1.379 88 D HN -0.267 nan 8.370 nan 0.000 0.428 89 V N 3.273 123.004 119.914 -0.304 0.000 2.711 89 V HA 0.860 4.977 4.120 -0.005 0.000 0.304 89 V C -1.703 174.424 176.094 0.055 0.000 1.097 89 V CA -0.450 61.682 62.300 -0.280 0.000 0.906 89 V CB 0.998 32.539 31.823 -0.470 0.000 1.015 89 V HN 0.547 nan 8.190 nan 0.000 0.427 90 F N 2.821 122.843 119.950 0.120 0.000 2.715 90 F HA 0.950 5.474 4.527 -0.005 0.000 0.318 90 F C -0.744 175.291 175.800 0.393 0.000 1.141 90 F CA -0.514 57.635 58.000 0.249 0.000 0.950 90 F CB 1.792 40.958 39.000 0.278 0.000 1.374 90 F HN 0.588 nan 8.300 nan 0.000 0.477 91 T N 0.933 115.933 114.554 0.744 0.000 2.982 91 T HA 0.438 4.785 4.350 -0.005 0.000 0.321 91 T C -2.457 172.488 174.700 0.408 0.000 1.229 91 T CA -1.469 61.010 62.100 0.632 0.000 1.044 91 T CB 1.949 71.171 68.868 0.588 0.000 1.184 91 T HN 0.570 nan 8.240 nan 0.000 0.477 92 P HA 0.142 nan 4.420 nan 0.000 0.223 92 P C 0.512 177.655 177.300 -0.261 0.000 1.151 92 P CA 0.183 62.974 63.100 -0.515 0.000 0.787 92 P CB -0.166 31.390 31.700 -0.239 0.000 0.788 93 A N 1.025 123.874 122.820 0.049 0.000 2.548 93 A HA 0.022 4.339 4.320 -0.005 0.000 0.247 93 A C 1.435 179.083 177.584 0.107 0.000 1.067 93 A CA -0.072 52.032 52.037 0.112 0.000 0.757 93 A CB -0.423 18.745 19.000 0.281 0.000 0.996 93 A HN 0.038 nan 8.150 nan 0.000 0.504 94 R N 0.900 121.434 120.500 0.055 0.000 2.310 94 R HA 0.083 4.420 4.340 -0.005 0.000 0.202 94 R C 0.244 176.606 176.300 0.103 0.000 0.933 94 R CA 0.953 57.094 56.100 0.069 0.000 1.054 94 R CB -0.026 30.293 30.300 0.031 0.000 0.985 94 R HN 0.939 nan 8.270 nan 0.000 0.489 95 S N -2.389 113.360 115.700 0.081 0.000 2.615 95 S HA 0.089 4.556 4.470 -0.005 0.000 0.269 95 S C 0.142 174.568 174.600 -0.290 0.000 1.161 95 S CA -0.979 57.216 58.200 -0.008 0.000 0.817 95 S CB 0.746 63.930 63.200 -0.027 0.000 1.131 95 S HN 0.001 nan 8.310 nan 0.000 0.467 96 L N 1.517 122.369 121.223 -0.618 0.000 2.131 96 L HA 0.109 4.446 4.340 -0.005 0.000 0.210 96 L C 2.234 178.918 176.870 -0.310 0.000 1.092 96 L CA 1.981 56.313 54.840 -0.846 0.000 0.759 96 L CB -1.219 40.428 42.059 -0.685 0.000 0.903 96 L HN 0.883 nan 8.230 nan 0.000 0.435 97 E N 0.044 120.130 120.200 -0.189 0.000 2.058 97 E HA -0.269 4.078 4.350 -0.005 0.000 0.194 97 E C 1.605 178.166 176.600 -0.066 0.000 0.997 97 E CA 1.708 58.046 56.400 -0.103 0.000 0.801 97 E CB -0.256 29.403 29.700 -0.069 0.000 0.746 97 E HN 0.775 nan 8.360 nan 0.000 0.450 98 E N 0.549 120.727 120.200 -0.037 0.000 2.474 98 E HA -0.011 4.336 4.350 -0.005 0.000 0.195 98 E C 0.042 176.678 176.600 0.061 0.000 1.039 98 E CA -0.453 55.948 56.400 0.002 0.000 0.881 98 E CB -0.149 29.557 29.700 0.010 0.000 0.970 98 E HN 0.068 nan 8.360 nan 0.000 0.486 99 F N 2.723 122.595 119.950 -0.129 0.000 2.538 99 F HA 0.100 4.624 4.527 -0.005 0.000 0.382 99 F C 0.422 176.224 175.800 0.004 0.000 1.069 99 F CA -0.035 57.928 58.000 -0.062 0.000 1.138 99 F CB 0.338 39.211 39.000 -0.212 0.000 1.068 99 F HN -0.098 nan 8.300 nan 0.000 0.556 100 N N 3.141 121.687 118.700 -0.258 0.000 2.011 100 N HA 0.027 4.764 4.740 -0.005 0.000 0.228 100 N C -1.178 174.205 175.510 -0.213 0.000 1.378 100 N CA 0.033 52.949 53.050 -0.223 0.000 0.852 100 N CB 0.630 39.067 38.487 -0.083 0.000 1.111 100 N HN 0.536 nan 8.380 nan 0.000 0.497 101 D N 0.513 120.791 120.400 -0.203 0.000 2.671 101 D HA 0.404 5.041 4.640 -0.005 0.000 0.232 101 D C -0.700 175.523 176.300 -0.129 0.000 1.114 101 D CA -0.279 53.581 54.000 -0.233 0.000 0.858 101 D CB 3.523 44.208 40.800 -0.193 0.000 1.544 101 D HN -0.323 nan 8.370 nan 0.000 0.471 102 V N 2.300 122.004 119.914 -0.349 0.000 2.531 102 V HA 0.382 4.499 4.120 -0.005 0.000 0.301 102 V C -1.221 174.535 176.094 -0.564 0.000 1.034 102 V CA -0.695 61.467 62.300 -0.230 0.000 0.865 102 V CB 1.392 33.137 31.823 -0.130 0.000 0.995 102 V HN 0.424 nan 8.190 nan 0.000 0.424 103 Y N 4.735 124.767 120.300 -0.446 0.000 2.376 103 Y HA 0.726 5.273 4.550 -0.005 0.000 0.340 103 Y C -0.145 175.367 175.900 -0.647 0.000 0.965 103 Y CA -0.663 57.030 58.100 -0.678 0.000 1.078 103 Y CB 1.859 39.553 38.460 -1.277 0.000 1.193 103 Y HN 0.437 nan 8.280 nan 0.000 0.452 104 L N 4.108 125.152 121.223 -0.298 0.000 2.346 104 L HA 0.840 5.177 4.340 -0.005 0.000 0.274 104 L C -0.978 175.768 176.870 -0.207 0.000 1.007 104 L CA -1.164 53.516 54.840 -0.267 0.000 0.818 104 L CB 1.801 43.723 42.059 -0.229 0.000 1.284 104 L HN 0.294 nan 8.230 nan 0.000 0.424 105 V N 0.424 120.219 119.914 -0.199 0.000 2.656 105 V HA 0.783 4.900 4.120 -0.005 0.000 0.307 105 V C -0.077 175.931 176.094 -0.144 0.000 1.051 105 V CA -0.471 61.734 62.300 -0.158 0.000 0.893 105 V CB 1.978 33.707 31.823 -0.156 0.000 0.999 105 V HN 0.934 nan 8.190 nan 0.000 0.426 106 T N -0.570 113.904 114.554 -0.134 0.000 2.841 106 T HA 0.520 4.867 4.350 -0.005 0.000 0.296 106 T C -0.601 174.022 174.700 -0.129 0.000 1.166 106 T CA -0.814 61.199 62.100 -0.146 0.000 1.007 106 T CB 1.564 70.373 68.868 -0.100 0.000 1.253 106 T HN 0.587 nan 8.240 nan 0.000 0.511 107 H N 0.469 119.516 119.070 -0.038 0.000 2.897 107 H HA 0.260 4.813 4.556 -0.005 0.000 0.347 107 H C -0.052 175.253 175.328 -0.039 0.000 1.068 107 H CA -0.286 55.735 56.048 -0.045 0.000 1.426 107 H CB 0.840 30.555 29.762 -0.080 0.000 1.410 107 H HN 0.470 nan 8.280 nan 0.000 0.597 108 L N 3.921 125.209 121.223 0.109 0.000 2.331 108 L HA 0.130 4.467 4.340 -0.005 0.000 0.278 108 L C -0.290 176.610 176.870 0.049 0.000 1.106 108 L CA -0.006 54.872 54.840 0.062 0.000 0.824 108 L CB 0.333 42.430 42.059 0.064 0.000 1.142 108 L HN 0.449 nan 8.230 nan 0.000 0.443 109 M N 3.425 123.047 119.600 0.037 0.000 2.537 109 M HA 0.330 4.808 4.480 -0.005 0.000 0.324 109 M C 1.330 177.647 176.300 0.029 0.000 1.187 109 M CA -0.182 55.131 55.300 0.023 0.000 0.993 109 M CB 1.141 33.750 32.600 0.016 0.000 1.666 109 M HN 0.752 nan 8.290 nan 0.000 0.461 110 G N 1.820 110.631 108.800 0.019 0.000 2.491 110 G HA2 0.139 4.097 3.960 -0.005 0.000 0.218 110 G HA3 0.139 4.097 3.960 -0.005 0.000 0.218 110 G C 0.322 175.237 174.900 0.025 0.000 1.180 110 G CA 1.199 46.312 45.100 0.022 0.000 0.774 110 G HN 0.886 nan 8.290 nan 0.000 0.562 111 A N -1.707 121.126 122.820 0.022 0.000 2.515 111 A HA 0.530 4.847 4.320 -0.005 0.000 0.292 111 A C -1.487 176.109 177.584 0.021 0.000 1.065 111 A CA -0.517 51.534 52.037 0.024 0.000 0.641 111 A CB 0.250 19.258 19.000 0.013 0.000 1.306 111 A HN 0.088 nan 8.150 nan 0.000 0.441 112 D N -0.419 119.992 120.400 0.020 0.000 2.414 112 D HA 0.274 4.911 4.640 -0.005 0.000 0.251 112 D C 0.859 177.152 176.300 -0.012 0.000 1.252 112 D CA -0.287 53.719 54.000 0.010 0.000 0.999 112 D CB 0.847 41.644 40.800 -0.006 0.000 1.093 112 D HN 0.392 nan 8.370 nan 0.000 0.515 113 L N 0.685 121.891 121.223 -0.028 0.000 2.599 113 L HA 0.053 4.390 4.340 -0.005 0.000 0.230 113 L C 1.351 178.207 176.870 -0.023 0.000 1.141 113 L CA 0.973 55.792 54.840 -0.035 0.000 0.877 113 L CB -0.705 41.320 42.059 -0.057 0.000 1.009 113 L HN 0.314 nan 8.230 nan 0.000 0.447 114 N N -0.818 117.868 118.700 -0.022 0.000 2.305 114 N HA -0.058 4.679 4.740 -0.005 0.000 0.179 114 N C 0.565 176.077 175.510 0.002 0.000 1.019 114 N CA 0.491 53.538 53.050 -0.005 0.000 0.869 114 N CB 0.235 38.713 38.487 -0.015 0.000 1.000 114 N HN 0.376 nan 8.380 nan 0.000 0.431 115 N N 0.979 119.677 118.700 -0.004 0.000 2.421 115 N HA -0.019 4.718 4.740 -0.005 0.000 0.201 115 N C 0.422 175.931 175.510 -0.001 0.000 1.198 115 N CA 0.348 53.398 53.050 -0.000 0.000 0.838 115 N CB 0.656 39.143 38.487 -0.001 0.000 1.011 115 N HN 0.346 nan 8.380 nan 0.000 0.463 116 I N -0.887 119.681 120.570 -0.003 0.000 4.439 116 I HA 0.085 4.252 4.170 -0.005 0.000 0.331 116 I C 0.954 177.069 176.117 -0.004 0.000 1.345 116 I CA 0.300 61.594 61.300 -0.009 0.000 1.193 116 I CB 0.783 38.772 38.000 -0.020 0.000 1.221 116 I HN -0.252 nan 8.210 nan 0.000 0.429 117 V N 0.095 120.013 119.914 0.007 0.000 3.661 117 V HA 0.137 4.255 4.120 -0.005 0.000 0.271 117 V C 1.486 177.591 176.094 0.019 0.000 1.315 117 V CA 0.334 62.644 62.300 0.016 0.000 1.072 117 V CB -0.464 31.375 31.823 0.027 0.000 0.830 117 V HN 0.183 nan 8.190 nan 0.000 0.443 118 K N 0.531 120.941 120.400 0.016 0.000 2.589 118 K HA 0.053 4.370 4.320 -0.005 0.000 0.204 118 K C 1.388 177.996 176.600 0.013 0.000 1.029 118 K CA 0.803 57.100 56.287 0.017 0.000 1.177 118 K CB -0.196 32.315 32.500 0.018 0.000 0.902 118 K HN 0.765 nan 8.250 nan 0.000 0.501 119 C N -3.046 116.261 119.300 0.011 0.000 2.544 119 C HA 0.356 4.813 4.460 -0.005 0.000 0.475 119 C C 0.637 175.635 174.990 0.014 0.000 1.360 119 C CA 0.259 59.283 59.018 0.010 0.000 2.555 119 C CB 0.281 28.025 27.740 0.006 0.000 3.012 119 C HN 0.336 nan 8.230 nan 0.000 0.552 120 Q N 0.461 120.271 119.800 0.018 0.000 2.736 120 Q HA 0.472 4.809 4.340 -0.005 0.000 0.273 120 Q C -1.044 174.977 176.000 0.034 0.000 0.948 120 Q CA -0.253 55.564 55.803 0.024 0.000 0.854 120 Q CB 0.127 28.882 28.738 0.028 0.000 1.569 120 Q HN 0.602 nan 8.270 nan 0.000 0.405 121 K N 1.656 122.079 120.400 0.039 0.000 2.447 121 K HA 0.376 4.693 4.320 -0.005 0.000 0.281 121 K C -0.322 176.325 176.600 0.079 0.000 1.031 121 K CA -0.082 56.236 56.287 0.052 0.000 1.019 121 K CB -0.101 32.426 32.500 0.046 0.000 0.918 121 K HN 0.637 nan 8.250 nan 0.000 0.476 122 L N 3.157 124.439 121.223 0.098 0.000 2.436 122 L HA 0.119 4.456 4.340 -0.005 0.000 0.265 122 L C 0.975 177.959 176.870 0.190 0.000 1.168 122 L CA -0.469 54.469 54.840 0.162 0.000 0.815 122 L CB 0.878 43.030 42.059 0.155 0.000 1.109 122 L HN 0.687 nan 8.230 nan 0.000 0.462 123 T N 0.099 114.812 114.554 0.265 0.000 2.855 123 T HA -0.083 4.264 4.350 -0.005 0.000 0.314 123 T C 0.882 175.657 174.700 0.124 0.000 1.077 123 T CA -0.103 62.071 62.100 0.123 0.000 1.095 123 T CB 0.754 69.594 68.868 -0.048 0.000 0.987 123 T HN 0.724 nan 8.240 nan 0.000 0.546 124 D N 0.370 120.825 120.400 0.091 0.000 2.178 124 D HA -0.108 4.529 4.640 -0.005 0.000 0.202 124 D C 1.711 178.082 176.300 0.117 0.000 0.974 124 D CA 1.092 55.174 54.000 0.137 0.000 0.841 124 D CB -0.036 40.844 40.800 0.133 0.000 0.953 124 D HN 0.629 nan 8.370 nan 0.000 0.478 125 D N -1.302 119.117 120.400 0.031 0.000 2.144 125 D HA -0.183 4.454 4.640 -0.005 0.000 0.200 125 D C 1.764 178.137 176.300 0.123 0.000 0.978 125 D CA 1.081 55.098 54.000 0.028 0.000 0.833 125 D CB -0.050 40.697 40.800 -0.087 0.000 0.961 125 D HN 0.267 nan 8.370 nan 0.000 0.470 126 H N -0.546 118.614 119.070 0.149 0.000 2.389 126 H HA -0.021 4.532 4.556 -0.005 0.000 0.299 126 H C 2.276 177.707 175.328 0.172 0.000 1.081 126 H CA 1.005 57.153 56.048 0.167 0.000 1.345 126 H CB -0.331 29.505 29.762 0.123 0.000 1.393 126 H HN 0.129 nan 8.280 nan 0.000 0.520 127 V N 1.107 121.192 119.914 0.286 0.000 2.358 127 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 127 V C 2.401 178.665 176.094 0.283 0.000 1.047 127 V CA 1.451 63.901 62.300 0.251 0.000 1.035 127 V CB -0.442 31.532 31.823 0.252 0.000 0.658 127 V HN 0.382 nan 8.190 nan 0.000 0.452 128 Q N -0.937 119.007 119.800 0.240 0.000 2.077 128 Q HA -0.255 4.082 4.340 -0.005 0.000 0.206 128 Q C 2.202 178.355 176.000 0.255 0.000 0.989 128 Q CA 2.273 58.196 55.803 0.201 0.000 0.853 128 Q CB -0.330 28.436 28.738 0.047 0.000 0.907 128 Q HN 0.624 nan 8.270 nan 0.000 0.418 129 F N 1.082 120.948 119.950 -0.141 0.000 2.113 129 F HA -0.150 4.374 4.527 -0.005 0.000 0.297 129 F C 1.786 177.505 175.800 -0.135 0.000 1.103 129 F CA 1.194 58.929 58.000 -0.442 0.000 1.248 129 F CB -0.299 38.484 39.000 -0.362 0.000 0.999 129 F HN -0.028 nan 8.300 nan 0.000 0.475 130 L N -0.369 120.780 121.223 -0.123 0.000 2.017 130 L HA -0.247 4.090 4.340 -0.005 0.000 0.208 130 L C 2.462 179.236 176.870 -0.160 0.000 1.073 130 L CA 0.840 55.550 54.840 -0.217 0.000 0.745 130 L CB -0.742 41.281 42.059 -0.060 0.000 0.894 130 L HN 0.104 nan 8.230 nan 0.000 0.432 131 I N -0.889 119.691 120.570 0.018 0.000 2.315 131 I HA -0.307 3.860 4.170 -0.005 0.000 0.248 131 I C 2.501 178.528 176.117 -0.149 0.000 1.117 131 I CA 1.490 62.821 61.300 0.052 0.000 1.404 131 I CB -1.215 36.984 38.000 0.332 0.000 1.071 131 I HN 0.270 nan 8.210 nan 0.000 0.419 132 Y N 2.329 122.411 120.300 -0.363 0.000 2.165 132 Y HA -0.271 4.276 4.550 -0.005 0.000 0.286 132 Y C 2.653 178.292 175.900 -0.435 0.000 1.155 132 Y CA 1.856 59.543 58.100 -0.688 0.000 1.164 132 Y CB -0.410 37.738 38.460 -0.520 0.000 0.978 132 Y HN 0.259 nan 8.280 nan 0.000 0.513 133 Q N -0.204 119.279 119.800 -0.529 0.000 2.167 133 Q HA -0.133 4.204 4.340 -0.005 0.000 0.202 133 Q C 2.343 178.107 176.000 -0.393 0.000 0.970 133 Q CA 1.827 57.320 55.803 -0.517 0.000 0.855 133 Q CB -0.132 28.300 28.738 -0.511 0.000 0.911 133 Q HN 0.556 nan 8.270 nan 0.000 0.438 134 I N 0.209 120.584 120.570 -0.324 0.000 2.179 134 I HA -0.276 3.892 4.170 -0.005 0.000 0.242 134 I C 1.756 177.710 176.117 -0.270 0.000 1.088 134 I CA 0.831 61.984 61.300 -0.246 0.000 1.357 134 I CB -0.158 37.734 38.000 -0.180 0.000 1.051 134 I HN 0.188 nan 8.210 nan 0.000 0.409 135 L N 0.368 121.403 121.223 -0.314 0.000 2.083 135 L HA -0.178 4.159 4.340 -0.005 0.000 0.209 135 L C 2.530 179.201 176.870 -0.332 0.000 1.083 135 L CA 1.640 56.302 54.840 -0.297 0.000 0.752 135 L CB -1.046 40.826 42.059 -0.312 0.000 0.899 135 L HN 0.165 nan 8.230 nan 0.000 0.433 136 R N -0.533 119.692 120.500 -0.459 0.000 2.075 136 R HA -0.113 4.224 4.340 -0.005 0.000 0.232 136 R C 2.250 178.382 176.300 -0.280 0.000 1.126 136 R CA 1.336 57.220 56.100 -0.361 0.000 0.963 136 R CB -0.526 29.489 30.300 -0.476 0.000 0.858 136 R HN 0.412 nan 8.270 nan 0.000 0.435 137 G N 0.801 109.431 108.800 -0.283 0.000 2.402 137 G HA2 -0.226 3.732 3.960 -0.005 0.000 0.216 137 G HA3 -0.226 3.732 3.960 -0.005 0.000 0.216 137 G C 1.235 175.953 174.900 -0.304 0.000 1.162 137 G CA 0.290 45.186 45.100 -0.339 0.000 0.777 137 G HN 0.225 nan 8.290 nan 0.000 0.539 138 L N 0.940 121.989 121.223 -0.290 0.000 2.083 138 L HA 0.033 4.370 4.340 -0.005 0.000 0.209 138 L C 2.698 179.310 176.870 -0.431 0.000 1.083 138 L CA 2.045 56.644 54.840 -0.403 0.000 0.752 138 L CB -0.477 41.338 42.059 -0.407 0.000 0.899 138 L HN 0.278 nan 8.230 nan 0.000 0.433 139 K N -1.796 118.453 120.400 -0.253 0.000 2.063 139 K HA -0.278 4.039 4.320 -0.005 0.000 0.208 139 K C 2.301 178.854 176.600 -0.079 0.000 1.048 139 K CA 1.860 58.079 56.287 -0.113 0.000 0.928 139 K CB -0.427 32.036 32.500 -0.062 0.000 0.713 139 K HN 0.357 nan 8.250 nan 0.000 0.442 140 Y N 2.149 122.273 120.300 -0.293 0.000 2.089 140 Y HA -0.236 4.311 4.550 -0.005 0.000 0.282 140 Y C 2.088 177.900 175.900 -0.147 0.000 1.139 140 Y CA 2.157 60.090 58.100 -0.279 0.000 1.123 140 Y CB -0.323 37.750 38.460 -0.644 0.000 0.980 140 Y HN 0.191 nan 8.280 nan 0.000 0.493 141 I N -1.730 118.847 120.570 0.011 0.000 2.264 141 I HA -0.332 3.835 4.170 -0.005 0.000 0.248 141 I C 1.983 178.141 176.117 0.068 0.000 1.111 141 I CA 2.204 63.519 61.300 0.026 0.000 1.382 141 I CB -0.931 37.102 38.000 0.055 0.000 1.060 141 I HN 0.288 nan 8.210 nan 0.000 0.418 142 H N 1.166 120.218 119.070 -0.030 0.000 2.423 142 H HA -0.078 4.475 4.556 -0.004 0.000 0.297 142 H C 2.481 177.787 175.328 -0.037 0.000 1.075 142 H CA 1.072 57.113 56.048 -0.012 0.000 1.342 142 H CB 0.068 29.834 29.762 0.007 0.000 1.395 142 H HN 0.581 nan 8.280 nan 0.000 0.530 143 S N 0.317 116.035 115.700 0.030 0.000 2.603 143 S HA 0.074 4.541 4.470 -0.005 0.000 0.229 143 S C 1.677 176.246 174.600 -0.052 0.000 0.972 143 S CA 0.415 58.597 58.200 -0.031 0.000 0.935 143 S CB 0.254 63.402 63.200 -0.087 0.000 0.769 143 S HN 0.383 nan 8.310 nan 0.000 0.536 144 A N 0.871 123.662 122.820 -0.049 0.000 2.500 144 A HA 0.358 4.675 4.320 -0.005 0.000 0.267 144 A C 0.457 178.104 177.584 0.104 0.000 1.290 144 A CA -0.079 51.972 52.037 0.024 0.000 0.928 144 A CB -0.245 18.739 19.000 -0.028 0.000 1.066 144 A HN 0.361 nan 8.150 nan 0.000 0.516 145 D N -0.327 120.115 120.400 0.071 0.000 2.723 145 D HA -0.141 4.496 4.640 -0.005 0.000 0.236 145 D C -0.495 175.859 176.300 0.090 0.000 1.138 145 D CA 0.999 55.038 54.000 0.065 0.000 0.676 145 D CB -0.792 40.039 40.800 0.052 0.000 1.069 145 D HN 0.530 nan 8.370 nan 0.000 0.430 146 I N 0.845 121.482 120.570 0.112 0.000 2.509 146 I HA 0.424 4.591 4.170 -0.005 0.000 0.293 146 I C 0.471 176.690 176.117 0.171 0.000 1.020 146 I CA -0.860 60.516 61.300 0.127 0.000 1.088 146 I CB 1.977 40.047 38.000 0.117 0.000 1.267 146 I HN -0.141 nan 8.210 nan 0.000 0.430 147 I N 4.394 125.044 120.570 0.133 0.000 2.433 147 I HA 0.236 4.403 4.170 -0.005 0.000 0.292 147 I C 0.744 176.961 176.117 0.166 0.000 1.001 147 I CA -0.505 60.896 61.300 0.168 0.000 1.119 147 I CB 1.914 39.972 38.000 0.097 0.000 1.289 147 I HN 0.659 nan 8.210 nan 0.000 0.438 148 H N 5.658 124.818 119.070 0.150 0.000 2.276 148 H HA 0.016 4.569 4.556 -0.005 0.000 0.301 148 H C 1.201 176.568 175.328 0.066 0.000 1.073 148 H CA 2.190 58.292 56.048 0.089 0.000 1.311 148 H CB 0.289 30.095 29.762 0.072 0.000 1.379 148 H HN 0.590 nan 8.280 nan 0.000 0.494 149 R N -1.700 118.967 120.500 0.279 0.000 3.746 149 R HA -0.195 4.142 4.340 -0.005 0.000 0.465 149 R C -0.530 175.888 176.300 0.196 0.000 0.725 149 R CA 1.334 57.527 56.100 0.155 0.000 1.545 149 R CB -1.561 28.775 30.300 0.061 0.000 2.197 149 R HN 0.428 nan 8.270 nan 0.000 0.438 150 D N 0.415 121.079 120.400 0.440 0.000 2.952 150 D HA 0.278 4.915 4.640 -0.005 0.000 0.373 150 D C -0.705 175.678 176.300 0.139 0.000 1.360 150 D CA -0.166 54.010 54.000 0.292 0.000 0.788 150 D CB 0.433 41.375 40.800 0.237 0.000 1.192 150 D HN 0.062 nan 8.370 nan 0.000 0.462 151 L N 2.035 123.209 121.223 -0.082 0.000 2.410 151 L HA 0.304 4.641 4.340 -0.005 0.000 0.273 151 L C 0.208 176.967 176.870 -0.186 0.000 1.144 151 L CA 0.530 55.170 54.840 -0.332 0.000 0.863 151 L CB 0.308 42.222 42.059 -0.242 0.000 1.140 151 L HN 0.210 nan 8.230 nan 0.000 0.463 152 K N 2.505 122.726 120.400 -0.299 0.000 2.642 152 K HA 0.353 4.670 4.320 -0.005 0.000 0.290 152 K C -2.840 173.503 176.600 -0.428 0.000 1.006 152 K CA -1.401 54.546 56.287 -0.566 0.000 0.869 152 K CB 1.015 33.242 32.500 -0.455 0.000 1.499 152 K HN -0.052 nan 8.250 nan 0.000 0.403 153 P HA -0.263 nan 4.420 nan 0.000 0.216 153 P C 1.307 178.523 177.300 -0.140 0.000 1.153 153 P CA 2.250 65.203 63.100 -0.244 0.000 0.858 153 P CB 0.056 31.645 31.700 -0.184 0.000 0.789 154 S N -2.051 113.567 115.700 -0.138 0.000 2.474 154 S HA -0.077 4.390 4.470 -0.005 0.000 0.235 154 S C 1.531 176.135 174.600 0.006 0.000 0.997 154 S CA 0.949 59.087 58.200 -0.104 0.000 0.949 154 S CB -0.985 62.110 63.200 -0.175 0.000 0.766 154 S HN 0.078 nan 8.310 nan 0.000 0.517 155 N N 1.103 119.816 118.700 0.021 0.000 2.276 155 N HA 0.355 5.093 4.740 -0.005 0.000 0.212 155 N C -0.890 174.647 175.510 0.046 0.000 1.127 155 N CA 0.114 53.244 53.050 0.134 0.000 0.834 155 N CB 0.275 38.829 38.487 0.112 0.000 1.014 155 N HN 0.487 nan 8.380 nan 0.000 0.491 156 L N 0.714 121.940 121.223 0.004 0.000 2.343 156 L HA 0.606 4.943 4.340 -0.005 0.000 0.278 156 L C -0.248 176.619 176.870 -0.005 0.000 0.996 156 L CA -0.871 53.949 54.840 -0.033 0.000 0.831 156 L CB 1.850 43.858 42.059 -0.084 0.000 1.232 156 L HN -0.143 nan 8.230 nan 0.000 0.413 157 A N 4.097 126.914 122.820 -0.006 0.000 2.276 157 A HA 0.804 5.121 4.320 -0.005 0.000 0.316 157 A C -0.544 177.022 177.584 -0.029 0.000 1.229 157 A CA -0.445 51.593 52.037 0.002 0.000 0.851 157 A CB 1.201 20.209 19.000 0.012 0.000 1.165 157 A HN 0.421 nan 8.150 nan 0.000 0.513 158 V N 3.473 123.372 119.914 -0.024 0.000 2.735 158 V HA 0.396 4.514 4.120 -0.005 0.000 0.310 158 V C -0.239 175.845 176.094 -0.016 0.000 1.061 158 V CA -0.839 61.441 62.300 -0.034 0.000 0.913 158 V CB 1.943 33.742 31.823 -0.040 0.000 1.005 158 V HN 1.111 nan 8.190 nan 0.000 0.428 159 N N 1.913 120.605 118.700 -0.013 0.000 2.604 159 N HA 0.244 4.981 4.740 -0.005 0.000 0.297 159 N C 0.816 176.332 175.510 0.011 0.000 1.266 159 N CA -0.443 52.605 53.050 -0.004 0.000 0.961 159 N CB 0.285 38.762 38.487 -0.017 0.000 1.166 159 N HN 0.740 nan 8.380 nan 0.000 0.601 160 E N -1.789 118.419 120.200 0.012 0.000 2.331 160 E HA -0.180 4.167 4.350 -0.005 0.000 0.199 160 E C -0.311 176.308 176.600 0.031 0.000 1.008 160 E CA 1.217 57.628 56.400 0.018 0.000 0.843 160 E CB -0.359 29.351 29.700 0.017 0.000 0.761 160 E HN 0.490 nan 8.360 nan 0.000 0.507 161 D N -0.319 120.108 120.400 0.044 0.000 2.340 161 D HA 0.108 4.745 4.640 -0.005 0.000 0.217 161 D C -0.040 176.355 176.300 0.158 0.000 1.081 161 D CA -0.011 54.035 54.000 0.076 0.000 0.842 161 D CB 0.245 41.083 40.800 0.064 0.000 0.934 161 D HN 0.206 nan 8.370 nan 0.000 0.511 162 C N 1.320 120.699 119.300 0.132 0.000 4.392 162 C HA -0.170 4.287 4.460 -0.005 0.000 0.280 162 C C 0.473 175.570 174.990 0.179 0.000 1.381 162 C CA -0.082 59.048 59.018 0.187 0.000 1.871 162 C CB -2.267 25.679 27.740 0.342 0.000 1.323 162 C HN 0.360 nan 8.230 nan 0.000 0.772 163 E N -0.102 120.160 120.200 0.102 0.000 2.283 163 E HA 0.536 4.884 4.350 -0.005 0.000 0.278 163 E C -0.052 176.485 176.600 -0.105 0.000 1.027 163 E CA -0.221 56.174 56.400 -0.009 0.000 0.843 163 E CB 1.298 31.018 29.700 0.033 0.000 1.062 163 E HN 0.582 nan 8.360 nan 0.000 0.401 164 L N 2.647 123.752 121.223 -0.198 0.000 2.331 164 L HA 0.490 4.827 4.340 -0.005 0.000 0.275 164 L C -0.969 175.821 176.870 -0.132 0.000 1.022 164 L CA -0.568 54.172 54.840 -0.168 0.000 0.812 164 L CB 0.989 42.912 42.059 -0.227 0.000 1.257 164 L HN 0.402 nan 8.230 nan 0.000 0.435 165 K N 5.019 125.363 120.400 -0.094 0.000 2.427 165 K HA 0.539 4.856 4.320 -0.005 0.000 0.252 165 K C -1.348 175.217 176.600 -0.059 0.000 0.931 165 K CA -0.574 55.670 56.287 -0.071 0.000 0.793 165 K CB 2.409 34.879 32.500 -0.051 0.000 1.211 165 K HN 0.507 nan 8.250 nan 0.000 0.426 166 I N 5.080 125.619 120.570 -0.051 0.000 2.385 166 I HA 0.335 4.502 4.170 -0.005 0.000 0.294 166 I C -0.472 175.658 176.117 0.023 0.000 0.988 166 I CA -0.821 60.464 61.300 -0.024 0.000 1.265 166 I CB 0.660 38.643 38.000 -0.028 0.000 1.388 166 I HN 0.394 nan 8.210 nan 0.000 0.480 167 L N 3.363 124.627 121.223 0.068 0.000 2.357 167 L HA 0.773 5.111 4.340 -0.005 0.000 0.244 167 L C -1.189 175.774 176.870 0.155 0.000 1.115 167 L CA -0.770 54.097 54.840 0.044 0.000 0.919 167 L CB 1.009 43.021 42.059 -0.078 0.000 1.532 167 L HN 0.306 nan 8.230 nan 0.000 0.416 168 D N -0.518 119.887 120.400 0.010 0.000 2.602 168 D HA 0.355 4.992 4.640 -0.005 0.000 0.245 168 D C -1.232 175.052 176.300 -0.026 0.000 1.325 168 D CA -0.251 53.782 54.000 0.055 0.000 0.952 168 D CB 0.947 41.684 40.800 -0.105 0.000 1.317 168 D HN 0.466 nan 8.370 nan 0.000 0.577 169 F N 4.050 124.002 119.950 0.003 0.000 2.665 169 F HA 0.252 4.776 4.527 -0.005 0.000 0.360 169 F C 1.267 177.046 175.800 -0.035 0.000 1.168 169 F CA 1.065 59.054 58.000 -0.018 0.000 1.366 169 F CB -1.441 37.554 39.000 -0.010 0.000 1.592 169 F HN 0.508 nan 8.300 nan 0.000 0.610 184 A N 2.564 125.358 122.820 -0.044 0.000 2.553 184 A HA 0.376 4.693 4.320 -0.005 0.000 0.258 184 A C 1.547 179.174 177.584 0.072 0.000 1.069 184 A CA 1.023 52.909 52.037 -0.251 0.000 0.767 184 A CB 0.046 18.395 19.000 -1.085 0.000 0.997 184 A HN 1.962 nan 8.150 nan 0.000 0.512 185 T N 1.522 116.082 114.554 0.011 0.000 2.674 185 T HA -0.260 4.087 4.350 -0.005 0.000 0.265 185 T C 1.947 176.716 174.700 0.114 0.000 1.039 185 T CA 1.372 63.535 62.100 0.105 0.000 1.150 185 T CB -0.302 68.590 68.868 0.039 0.000 0.864 185 T HN 0.818 nan 8.240 nan 0.000 0.427 186 R N 0.518 120.982 120.500 -0.061 0.000 2.117 186 R HA -0.149 4.188 4.340 -0.005 0.000 0.243 186 R C 2.041 178.349 176.300 0.015 0.000 1.143 186 R CA 1.646 57.655 56.100 -0.153 0.000 0.968 186 R CB -1.510 28.565 30.300 -0.375 0.000 0.863 186 R HN 0.516 nan 8.270 nan 0.000 0.444 187 W N 0.804 122.020 121.300 -0.140 0.000 2.421 187 W HA -0.085 4.572 4.660 -0.005 0.000 0.270 187 W C 1.124 177.370 176.519 -0.454 0.000 1.233 187 W CA 0.467 57.616 57.345 -0.327 0.000 1.226 187 W CB -0.666 28.480 29.460 -0.524 0.000 1.121 187 W HN 0.217 nan 8.180 nan 0.000 0.579 188 Y N -0.961 119.537 120.300 0.330 0.000 2.467 188 Y HA 0.248 4.795 4.550 -0.005 0.000 0.250 188 Y C 1.217 177.313 175.900 0.327 0.000 1.155 188 Y CA -0.692 57.588 58.100 0.301 0.000 1.249 188 Y CB -0.389 38.183 38.460 0.187 0.000 1.146 188 Y HN -0.405 nan 8.280 nan 0.000 0.524 189 R N 2.148 122.811 120.500 0.271 0.000 2.438 189 R HA 0.509 4.846 4.340 -0.005 0.000 0.287 189 R C 0.022 176.253 176.300 -0.115 0.000 1.077 189 R CA 0.008 56.156 56.100 0.081 0.000 1.034 189 R CB 0.336 30.586 30.300 -0.084 0.000 0.993 189 R HN 0.212 nan 8.270 nan 0.000 0.459 190 A N 7.050 129.681 122.820 -0.315 0.000 2.462 190 A HA 0.243 4.560 4.320 -0.005 0.000 0.243 190 A C -1.544 175.562 177.584 -0.796 0.000 1.076 190 A CA -1.173 50.331 52.037 -0.889 0.000 0.773 190 A CB 0.087 18.799 19.000 -0.481 0.000 1.010 190 A HN 0.820 nan 8.150 nan 0.000 0.493 191 P HA -0.248 nan 4.420 nan 0.000 0.215 191 P C 1.074 177.939 177.300 -0.725 0.000 1.153 191 P CA 1.719 64.351 63.100 -0.780 0.000 0.853 191 P CB 0.004 31.206 31.700 -0.831 0.000 0.788 192 E N 0.423 120.190 120.200 -0.722 0.000 2.267 192 E HA -0.149 4.198 4.350 -0.005 0.000 0.197 192 E C 2.062 178.523 176.600 -0.232 0.000 0.998 192 E CA 0.988 56.979 56.400 -0.682 0.000 0.830 192 E CB -1.039 28.574 29.700 -0.145 0.000 0.751 192 E HN 0.346 nan 8.360 nan 0.000 0.491 193 I N 0.348 120.707 120.570 -0.353 0.000 2.480 193 I HA -0.093 4.074 4.170 -0.005 0.000 0.251 193 I C 2.588 178.583 176.117 -0.203 0.000 1.124 193 I CA 0.685 61.721 61.300 -0.440 0.000 1.444 193 I CB -0.173 37.454 38.000 -0.622 0.000 1.098 193 I HN 0.015 nan 8.210 nan 0.000 0.428 194 M N 0.024 119.482 119.600 -0.238 0.000 2.562 194 M HA -0.028 4.449 4.480 -0.005 0.000 0.257 194 M C 1.626 177.884 176.300 -0.070 0.000 1.099 194 M CA 1.180 56.419 55.300 -0.100 0.000 1.099 194 M CB 0.117 32.627 32.600 -0.149 0.000 1.427 194 M HN 0.232 nan 8.290 nan 0.000 0.489 195 L N -0.280 120.816 121.223 -0.212 0.000 2.607 195 L HA 0.132 4.469 4.340 -0.005 0.000 0.228 195 L C 0.327 177.228 176.870 0.050 0.000 1.123 195 L CA -0.245 54.503 54.840 -0.154 0.000 0.890 195 L CB -0.258 41.469 42.059 -0.553 0.000 1.103 195 L HN 0.364 nan 8.230 nan 0.000 0.468 196 N N -0.444 118.316 118.700 0.099 0.000 2.725 196 N HA -0.247 4.490 4.740 -0.005 0.000 0.251 196 N C 0.251 175.961 175.510 0.333 0.000 1.031 196 N CA 0.273 53.470 53.050 0.244 0.000 0.720 196 N CB -0.876 37.711 38.487 0.168 0.000 0.930 196 N HN 0.287 nan 8.380 nan 0.000 0.543 197 W N 0.634 122.000 121.300 0.109 0.000 2.937 197 W HA 0.270 4.930 4.660 0.000 0.000 0.245 197 W C 0.706 177.014 176.519 -0.352 0.000 1.306 197 W CA -0.115 57.194 57.345 -0.060 0.000 1.470 197 W CB -0.307 29.161 29.460 0.014 0.000 1.132 197 W HN 0.270 nan 8.180 nan 0.000 0.675 198 M N 1.097 120.441 119.600 -0.428 0.000 3.953 198 M HA -0.307 4.170 4.480 -0.005 0.000 0.157 198 M C -0.333 175.495 176.300 -0.787 0.000 1.520 198 M CA 1.551 56.355 55.300 -0.827 0.000 1.069 198 M CB -2.239 30.127 32.600 -0.390 0.000 1.340 198 M HN 0.538 nan 8.290 nan 0.000 0.285 199 H N 0.175 118.796 119.070 -0.747 0.000 4.648 199 H HA 0.035 4.587 4.556 -0.006 0.000 0.434 199 H C -0.993 174.218 175.328 -0.194 0.000 1.292 199 H CA -0.618 55.247 56.048 -0.305 0.000 1.210 199 H CB -0.041 29.623 29.762 -0.164 0.000 3.929 199 H HN 0.549 nan 8.280 nan 0.000 0.670 200 Y N 2.636 123.036 120.300 0.166 0.000 2.811 200 Y HA -0.061 4.487 4.550 -0.004 0.000 0.334 200 Y C 1.260 177.203 175.900 0.071 0.000 1.247 200 Y CA 0.204 58.367 58.100 0.105 0.000 1.526 200 Y CB 0.136 38.636 38.460 0.067 0.000 1.284 200 Y HN 0.436 nan 8.280 nan 0.000 0.586 201 N N 2.112 120.938 118.700 0.209 0.000 2.502 201 N HA 0.110 4.848 4.740 -0.005 0.000 0.280 201 N C 0.245 175.786 175.510 0.050 0.000 1.223 201 N CA -0.612 52.496 53.050 0.096 0.000 0.966 201 N CB 0.881 39.413 38.487 0.075 0.000 1.203 201 N HN 0.720 nan 8.380 nan 0.000 0.565 202 Q N -0.629 119.128 119.800 -0.071 0.000 2.170 202 Q HA -0.113 4.224 4.340 -0.005 0.000 0.203 202 Q C 1.446 177.402 176.000 -0.074 0.000 0.976 202 Q CA 2.080 57.722 55.803 -0.268 0.000 0.858 202 Q CB -0.529 27.787 28.738 -0.703 0.000 0.907 202 Q HN 0.893 nan 8.270 nan 0.000 0.433 203 T N -1.809 112.770 114.554 0.042 0.000 3.139 203 T HA -0.042 4.305 4.350 -0.005 0.000 0.267 203 T C 1.738 176.556 174.700 0.196 0.000 1.164 203 T CA 0.475 62.665 62.100 0.149 0.000 1.075 203 T CB -0.241 68.716 68.868 0.147 0.000 0.904 203 T HN 0.025 nan 8.240 nan 0.000 0.540 204 V N 1.945 121.952 119.914 0.155 0.000 2.490 204 V HA -0.147 3.970 4.120 -0.005 0.000 0.250 204 V C 2.267 178.490 176.094 0.214 0.000 1.061 204 V CA 2.062 64.449 62.300 0.145 0.000 1.064 204 V CB -0.441 31.422 31.823 0.067 0.000 0.670 204 V HN 0.519 nan 8.190 nan 0.000 0.461 205 D N -0.467 120.074 120.400 0.235 0.000 2.194 205 D HA -0.035 4.602 4.640 -0.005 0.000 0.204 205 D C 2.041 178.466 176.300 0.209 0.000 0.964 205 D CA 0.705 54.844 54.000 0.233 0.000 0.846 205 D CB -0.028 40.954 40.800 0.304 0.000 0.962 205 D HN 0.292 nan 8.370 nan 0.000 0.490 206 I N 0.554 121.267 120.570 0.237 0.000 2.394 206 I HA -0.194 3.973 4.170 -0.005 0.000 0.251 206 I C 2.241 178.473 176.117 0.193 0.000 1.136 206 I CA 0.645 62.056 61.300 0.185 0.000 1.425 206 I CB -0.788 37.323 38.000 0.184 0.000 1.079 206 I HN 0.274 nan 8.210 nan 0.000 0.425 207 W N 2.038 123.394 121.300 0.094 0.000 2.379 207 W HA -0.172 4.485 4.660 -0.004 0.000 0.307 207 W C 2.452 179.047 176.519 0.127 0.000 1.200 207 W CA 1.502 58.908 57.345 0.101 0.000 1.297 207 W CB -0.385 29.118 29.460 0.072 0.000 1.140 207 W HN 0.062 nan 8.180 nan 0.000 0.507 208 S N 1.140 117.050 115.700 0.351 0.000 2.359 208 S HA -0.207 4.260 4.470 -0.005 0.000 0.224 208 S C 1.897 176.574 174.600 0.130 0.000 1.035 208 S CA 1.860 60.230 58.200 0.283 0.000 1.018 208 S CB -0.857 62.481 63.200 0.230 0.000 0.876 208 S HN 0.130 nan 8.310 nan 0.000 0.448 209 V N 1.739 121.693 119.914 0.066 0.000 2.392 209 V HA -0.171 3.946 4.120 -0.005 0.000 0.249 209 V C 2.600 178.689 176.094 -0.009 0.000 1.059 209 V CA 1.918 64.228 62.300 0.016 0.000 1.051 209 V CB -1.523 30.307 31.823 0.012 0.000 0.658 209 V HN 0.602 nan 8.190 nan 0.000 0.455 210 G N -1.239 107.521 108.800 -0.067 0.000 2.418 210 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.217 210 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.217 210 G C 1.723 176.539 174.900 -0.139 0.000 1.158 210 G CA 1.305 46.314 45.100 -0.151 0.000 0.771 210 G HN 0.545 nan 8.290 nan 0.000 0.545 211 C N 0.273 119.504 119.300 -0.115 0.000 2.440 211 C HA 0.101 4.558 4.460 -0.005 0.000 0.278 211 C C 2.826 177.901 174.990 0.142 0.000 1.295 211 C CA 0.270 59.290 59.018 0.004 0.000 1.738 211 C CB -0.947 26.871 27.740 0.131 0.000 1.987 211 C HN 0.462 nan 8.230 nan 0.000 0.492 212 I N 0.462 121.139 120.570 0.179 0.000 2.163 212 I HA -0.284 3.883 4.170 -0.005 0.000 0.240 212 I C 2.698 178.857 176.117 0.070 0.000 1.081 212 I CA 1.791 63.173 61.300 0.136 0.000 1.353 212 I CB -0.499 37.513 38.000 0.019 0.000 1.054 212 I HN 0.341 nan 8.210 nan 0.000 0.407 213 M N 0.777 120.394 119.600 0.027 0.000 2.108 213 M HA -0.248 4.229 4.480 -0.005 0.000 0.261 213 M C 2.397 178.692 176.300 -0.008 0.000 1.066 213 M CA 2.241 57.548 55.300 0.012 0.000 1.107 213 M CB -0.151 32.437 32.600 -0.021 0.000 1.356 213 M HN 0.290 nan 8.290 nan 0.000 0.406 214 A N 0.030 122.833 122.820 -0.027 0.000 1.883 214 A HA -0.267 4.050 4.320 -0.005 0.000 0.217 214 A C 1.937 179.594 177.584 0.123 0.000 1.186 214 A CA 2.165 54.253 52.037 0.085 0.000 0.624 214 A CB -0.982 18.109 19.000 0.152 0.000 0.822 214 A HN 0.729 nan 8.150 nan 0.000 0.444 215 E N -0.225 120.016 120.200 0.068 0.000 2.153 215 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 215 E C 1.853 178.488 176.600 0.059 0.000 0.988 215 E CA 0.975 57.407 56.400 0.054 0.000 0.811 215 E CB -0.191 29.574 29.700 0.107 0.000 0.746 215 E HN 0.652 nan 8.360 nan 0.000 0.466 216 L N 0.273 121.537 121.223 0.068 0.000 2.156 216 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 216 L C 2.320 179.237 176.870 0.079 0.000 1.095 216 L CA 0.575 55.457 54.840 0.070 0.000 0.770 216 L CB -0.202 41.903 42.059 0.077 0.000 0.914 216 L HN 0.249 nan 8.230 nan 0.000 0.439 217 L N -0.752 120.521 121.223 0.084 0.000 2.202 217 L HA -0.065 4.272 4.340 -0.005 0.000 0.205 217 L C 2.632 179.555 176.870 0.089 0.000 1.083 217 L CA 1.472 56.369 54.840 0.094 0.000 0.790 217 L CB -0.441 41.671 42.059 0.089 0.000 0.942 217 L HN 0.355 nan 8.230 nan 0.000 0.452 218 T N -4.558 110.045 114.554 0.082 0.000 3.037 218 T HA 0.234 4.581 4.350 -0.005 0.000 0.252 218 T C 1.539 176.231 174.700 -0.013 0.000 1.073 218 T CA 0.647 62.758 62.100 0.018 0.000 1.091 218 T CB 0.780 69.618 68.868 -0.050 0.000 0.935 218 T HN 0.413 nan 8.240 nan 0.000 0.488 219 G N 2.093 110.895 108.800 0.002 0.000 2.241 219 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.244 219 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.244 219 G C 0.141 175.023 174.900 -0.029 0.000 0.998 219 G CA 0.055 45.152 45.100 -0.005 0.000 0.621 219 G HN 0.963 nan 8.290 nan 0.000 0.519 220 R N 0.185 120.644 120.500 -0.068 0.000 2.854 220 R HA 0.749 5.086 4.340 -0.005 0.000 0.271 220 R C -0.275 175.927 176.300 -0.163 0.000 0.996 220 R CA -0.387 55.643 56.100 -0.117 0.000 0.961 220 R CB 0.043 30.248 30.300 -0.157 0.000 1.182 220 R HN 0.036 nan 8.270 nan 0.000 0.479 221 T N 2.754 117.171 114.554 -0.228 0.000 2.867 221 T HA -0.002 4.345 4.350 -0.005 0.000 0.297 221 T C 1.094 175.529 174.700 -0.441 0.000 0.989 221 T CA -0.178 61.719 62.100 -0.339 0.000 1.159 221 T CB 0.378 68.880 68.868 -0.610 0.000 0.928 221 T HN 0.510 nan 8.240 nan 0.000 0.538 222 L N 3.610 124.556 121.223 -0.461 0.000 2.027 222 L HA 0.193 4.530 4.340 -0.005 0.000 0.206 222 L C 0.423 176.727 176.870 -0.943 0.000 1.074 222 L CA 1.728 56.128 54.840 -0.733 0.000 0.745 222 L CB -0.189 41.373 42.059 -0.829 0.000 0.898 222 L HN 0.672 nan 8.230 nan 0.000 0.433 223 F N 1.235 120.980 119.950 -0.341 0.000 2.449 223 F HA 0.365 4.890 4.527 -0.004 0.000 0.344 223 F C -2.006 173.444 175.800 -0.582 0.000 1.180 223 F CA -1.708 56.104 58.000 -0.314 0.000 1.209 223 F CB 0.607 39.534 39.000 -0.123 0.000 1.440 223 F HN 0.014 nan 8.300 nan 0.000 0.526 224 P HA 0.135 nan 4.420 nan 0.000 0.231 224 P C 0.377 177.513 177.300 -0.272 0.000 1.811 224 P CA 0.320 62.800 63.100 -1.034 0.000 1.051 224 P CB 0.497 31.723 31.700 -0.791 0.000 1.951 225 G N 1.294 110.145 108.800 0.085 0.000 2.504 225 G HA2 0.372 4.330 3.960 -0.005 0.000 0.288 225 G HA3 0.372 4.330 3.960 -0.005 0.000 0.288 225 G C 0.617 175.760 174.900 0.405 0.000 1.182 225 G CA -0.154 45.097 45.100 0.251 0.000 0.894 225 G HN 0.146 nan 8.290 nan 0.000 0.521 226 T N 0.383 115.077 114.554 0.233 0.000 3.053 226 T HA 0.074 4.421 4.350 -0.005 0.000 0.223 226 T C 0.742 175.551 174.700 0.181 0.000 1.015 226 T CA 1.201 63.417 62.100 0.193 0.000 1.655 226 T CB -0.495 68.445 68.868 0.121 0.000 1.279 226 T HN 0.772 nan 8.240 nan 0.000 0.431 227 D N 0.064 120.552 120.400 0.148 0.000 2.383 227 D HA 0.170 4.807 4.640 -0.005 0.000 0.248 227 D C 0.669 177.123 176.300 0.257 0.000 1.170 227 D CA -0.450 53.651 54.000 0.168 0.000 0.977 227 D CB 0.265 41.114 40.800 0.081 0.000 1.120 227 D HN 0.183 nan 8.370 nan 0.000 0.481 228 H N -0.089 118.994 119.070 0.023 0.000 2.387 228 H HA -0.085 4.468 4.556 -0.005 0.000 0.299 228 H C 1.755 177.079 175.328 -0.006 0.000 1.099 228 H CA 0.830 56.881 56.048 0.006 0.000 1.315 228 H CB -0.266 29.489 29.762 -0.012 0.000 1.380 228 H HN 0.358 nan 8.280 nan 0.000 0.513 229 I N 0.612 121.266 120.570 0.140 0.000 2.127 229 I HA -0.253 3.915 4.170 -0.005 0.000 0.241 229 I C 2.240 178.376 176.117 0.032 0.000 1.075 229 I CA 1.637 62.977 61.300 0.067 0.000 1.334 229 I CB -1.094 36.954 38.000 0.080 0.000 1.040 229 I HN 0.228 nan 8.210 nan 0.000 0.405 230 D N 0.273 120.710 120.400 0.060 0.000 2.123 230 D HA -0.205 4.432 4.640 -0.005 0.000 0.196 230 D C 2.218 178.541 176.300 0.039 0.000 0.992 230 D CA 1.194 55.225 54.000 0.051 0.000 0.833 230 D CB 0.098 40.944 40.800 0.077 0.000 0.954 230 D HN 0.220 nan 8.370 nan 0.000 0.455 231 Q N -0.442 119.391 119.800 0.054 0.000 2.002 231 Q HA -0.142 4.195 4.340 -0.005 0.000 0.204 231 Q C 2.249 178.195 176.000 -0.089 0.000 0.988 231 Q CA 0.804 56.617 55.803 0.017 0.000 0.843 231 Q CB -0.425 28.311 28.738 -0.003 0.000 0.908 231 Q HN 0.346 nan 8.270 nan 0.000 0.420 232 L N 1.263 122.418 121.223 -0.114 0.000 2.013 232 L HA -0.225 4.112 4.340 -0.005 0.000 0.212 232 L C 2.296 179.073 176.870 -0.156 0.000 1.073 232 L CA 1.805 56.533 54.840 -0.186 0.000 0.753 232 L CB -1.169 40.771 42.059 -0.199 0.000 0.890 232 L HN 0.237 nan 8.230 nan 0.000 0.432 233 K N -0.803 119.539 120.400 -0.096 0.000 2.032 233 K HA -0.205 4.112 4.320 -0.005 0.000 0.209 233 K C 2.046 178.623 176.600 -0.038 0.000 1.048 233 K CA 1.048 57.297 56.287 -0.063 0.000 0.927 233 K CB -0.265 32.215 32.500 -0.032 0.000 0.712 233 K HN 0.100 nan 8.250 nan 0.000 0.441 234 L N 1.043 122.258 121.223 -0.014 0.000 2.083 234 L HA -0.167 4.170 4.340 -0.005 0.000 0.209 234 L C 2.120 179.025 176.870 0.058 0.000 1.083 234 L CA 1.514 56.394 54.840 0.068 0.000 0.752 234 L CB -0.417 41.731 42.059 0.150 0.000 0.899 234 L HN 0.190 nan 8.230 nan 0.000 0.433 235 I N -1.484 118.943 120.570 -0.239 0.000 2.163 235 I HA -0.286 3.881 4.170 -0.005 0.000 0.240 235 I C 2.165 178.209 176.117 -0.122 0.000 1.081 235 I CA 0.786 61.775 61.300 -0.518 0.000 1.353 235 I CB -0.253 37.394 38.000 -0.589 0.000 1.054 235 I HN 0.169 nan 8.210 nan 0.000 0.407 236 L N 0.457 121.622 121.223 -0.097 0.000 2.131 236 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 236 L C 2.486 179.374 176.870 0.029 0.000 1.092 236 L CA 1.629 56.454 54.840 -0.025 0.000 0.759 236 L CB -1.446 40.581 42.059 -0.054 0.000 0.903 236 L HN 0.309 nan 8.230 nan 0.000 0.435 237 R N -0.719 119.798 120.500 0.029 0.000 2.285 237 R HA -0.120 4.217 4.340 -0.005 0.000 0.213 237 R C 1.942 178.286 176.300 0.072 0.000 1.068 237 R CA 0.593 56.719 56.100 0.043 0.000 1.004 237 R CB 0.203 30.520 30.300 0.030 0.000 0.873 237 R HN 0.240 nan 8.270 nan 0.000 0.467 238 L N 0.016 121.311 121.223 0.120 0.000 2.349 238 L HA 0.043 4.380 4.340 -0.005 0.000 0.200 238 L C 1.726 178.723 176.870 0.212 0.000 1.064 238 L CA 1.100 56.022 54.840 0.137 0.000 0.821 238 L CB -0.022 42.175 42.059 0.230 0.000 1.027 238 L HN 0.143 nan 8.230 nan 0.000 0.476 239 V N -1.558 118.511 119.914 0.258 0.000 3.649 239 V HA 0.507 4.624 4.120 -0.005 0.000 0.275 239 V C 0.896 177.116 176.094 0.210 0.000 1.281 239 V CA 0.187 62.681 62.300 0.324 0.000 1.143 239 V CB -1.060 30.989 31.823 0.377 0.000 0.892 239 V HN 0.526 nan 8.190 nan 0.000 0.441 240 G N 0.265 109.153 108.800 0.147 0.000 2.733 240 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.686 240 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.686 240 G C -0.342 174.604 174.900 0.077 0.000 1.373 240 G CA -0.405 44.757 45.100 0.103 0.000 0.838 240 G HN 0.597 nan 8.290 nan 0.000 0.588 241 T N 3.239 117.828 114.554 0.059 0.000 2.946 241 T HA 0.406 4.753 4.350 -0.005 0.000 0.311 241 T C -1.645 173.092 174.700 0.062 0.000 1.063 241 T CA 0.389 62.518 62.100 0.048 0.000 1.139 241 T CB 0.550 69.442 68.868 0.040 0.000 0.994 241 T HN 0.601 nan 8.240 nan 0.000 0.547 242 P HA 0.214 nan 4.420 nan 0.000 0.264 242 P C 0.430 177.772 177.300 0.070 0.000 1.193 242 P CA -0.045 63.108 63.100 0.089 0.000 0.763 242 P CB 0.274 32.045 31.700 0.118 0.000 0.810 243 G N 1.843 110.684 108.800 0.069 0.000 2.580 243 G HA2 0.357 4.314 3.960 -0.005 0.000 0.278 243 G HA3 0.357 4.314 3.960 -0.005 0.000 0.278 243 G C 1.126 176.050 174.900 0.040 0.000 1.212 243 G CA -0.048 45.083 45.100 0.051 0.000 0.939 243 G HN 0.477 nan 8.290 nan 0.000 0.513 244 A N -0.673 122.165 122.820 0.030 0.000 1.883 244 A HA -0.108 4.209 4.320 -0.005 0.000 0.217 244 A C 2.074 179.666 177.584 0.015 0.000 1.186 244 A CA 2.193 54.241 52.037 0.019 0.000 0.624 244 A CB -0.721 18.289 19.000 0.016 0.000 0.822 244 A HN 0.791 nan 8.150 nan 0.000 0.444 245 E N -0.537 119.675 120.200 0.020 0.000 2.097 245 E HA -0.198 4.149 4.350 -0.005 0.000 0.196 245 E C 1.949 178.557 176.600 0.015 0.000 1.000 245 E CA 1.265 57.675 56.400 0.017 0.000 0.804 245 E CB -0.174 29.541 29.700 0.024 0.000 0.740 245 E HN 0.605 nan 8.360 nan 0.000 0.454 246 L N 0.268 121.508 121.223 0.030 0.000 2.095 246 L HA -0.114 4.223 4.340 -0.005 0.000 0.204 246 L C 2.253 179.116 176.870 -0.012 0.000 1.080 246 L CA 0.503 55.363 54.840 0.033 0.000 0.759 246 L CB -0.112 42.001 42.059 0.089 0.000 0.914 246 L HN 0.264 nan 8.230 nan 0.000 0.439 247 L N 0.762 121.985 121.223 -0.001 0.000 2.187 247 L HA -0.228 4.109 4.340 -0.005 0.000 0.213 247 L C 2.543 179.379 176.870 -0.057 0.000 1.100 247 L CA 1.833 56.657 54.840 -0.026 0.000 0.765 247 L CB -0.655 41.404 42.059 0.002 0.000 0.904 247 L HN 0.368 nan 8.230 nan 0.000 0.437 248 K N -1.477 118.896 120.400 -0.045 0.000 2.366 248 K HA -0.092 4.225 4.320 -0.005 0.000 0.198 248 K C 1.574 178.129 176.600 -0.076 0.000 1.044 248 K CA 0.888 57.145 56.287 -0.050 0.000 0.973 248 K CB -0.124 32.357 32.500 -0.031 0.000 0.767 248 K HN 0.085 nan 8.250 nan 0.000 0.475 249 K N 0.966 121.306 120.400 -0.100 0.000 2.404 249 K HA 0.238 4.555 4.320 -0.005 0.000 0.194 249 K C -0.286 176.187 176.600 -0.213 0.000 1.023 249 K CA 0.029 56.240 56.287 -0.126 0.000 1.094 249 K CB 0.323 32.763 32.500 -0.100 0.000 0.841 249 K HN 0.146 nan 8.250 nan 0.000 0.523 250 I N 0.898 121.316 120.570 -0.254 0.000 2.291 250 I HA 0.047 4.214 4.170 -0.005 0.000 0.290 250 I C 1.354 177.344 176.117 -0.212 0.000 1.050 250 I CA -0.300 60.786 61.300 -0.356 0.000 1.245 250 I CB 1.563 39.308 38.000 -0.426 0.000 1.405 250 I HN 0.032 nan 8.210 nan 0.000 0.478 251 S N 4.089 119.680 115.700 -0.182 0.000 2.343 251 S HA -0.142 4.325 4.470 -0.005 0.000 0.219 251 S C 1.303 175.847 174.600 -0.093 0.000 1.033 251 S CA 1.133 59.267 58.200 -0.110 0.000 1.014 251 S CB 0.058 63.209 63.200 -0.082 0.000 0.915 251 S HN 0.663 nan 8.310 nan 0.000 0.435 252 S N 0.791 116.429 115.700 -0.104 0.000 2.546 252 S HA 0.070 4.537 4.470 -0.005 0.000 0.290 252 S C 0.789 175.361 174.600 -0.047 0.000 1.290 252 S CA -0.079 58.083 58.200 -0.064 0.000 1.069 252 S CB 0.787 63.957 63.200 -0.050 0.000 0.846 252 S HN 0.544 nan 8.310 nan 0.000 0.495 253 E N 3.099 123.285 120.200 -0.024 0.000 2.122 253 E HA -0.041 4.306 4.350 -0.005 0.000 0.190 253 E C 2.147 178.757 176.600 0.018 0.000 0.977 253 E CA 1.552 57.948 56.400 -0.008 0.000 0.820 253 E CB -0.287 29.409 29.700 -0.007 0.000 0.770 253 E HN 0.752 nan 8.360 nan 0.000 0.462 254 S N -0.285 115.425 115.700 0.017 0.000 2.423 254 S HA -0.020 4.447 4.470 -0.005 0.000 0.231 254 S C 2.139 176.795 174.600 0.094 0.000 1.014 254 S CA 0.886 59.105 58.200 0.033 0.000 0.965 254 S CB -0.188 63.010 63.200 -0.004 0.000 0.785 254 S HN 0.285 nan 8.310 nan 0.000 0.495 255 A N 2.077 124.955 122.820 0.097 0.000 1.898 255 A HA 0.143 4.460 4.320 -0.005 0.000 0.214 255 A C 2.307 180.009 177.584 0.197 0.000 1.183 255 A CA 1.105 53.263 52.037 0.201 0.000 0.622 255 A CB -0.673 18.408 19.000 0.135 0.000 0.824 255 A HN 0.518 nan 8.150 nan 0.000 0.444 256 R N 0.157 120.702 120.500 0.076 0.000 2.083 256 R HA -0.169 4.168 4.340 -0.005 0.000 0.237 256 R C 1.936 178.298 176.300 0.102 0.000 1.137 256 R CA 2.123 58.257 56.100 0.055 0.000 0.951 256 R CB -0.402 29.898 30.300 0.001 0.000 0.851 256 R HN 0.745 nan 8.270 nan 0.000 0.434 257 N N -1.186 117.579 118.700 0.109 0.000 2.188 257 N HA -0.202 4.535 4.740 -0.005 0.000 0.184 257 N C 1.495 177.116 175.510 0.185 0.000 1.018 257 N CA 0.915 54.035 53.050 0.117 0.000 0.858 257 N CB -0.200 38.344 38.487 0.096 0.000 0.989 257 N HN 0.176 nan 8.380 nan 0.000 0.426 258 Y N 2.429 122.768 120.300 0.065 0.000 2.128 258 Y HA -0.153 4.394 4.550 -0.006 0.000 0.284 258 Y C 1.966 177.913 175.900 0.079 0.000 1.154 258 Y CA 1.064 59.206 58.100 0.070 0.000 1.149 258 Y CB -0.321 38.189 38.460 0.084 0.000 0.976 258 Y HN 0.021 nan 8.280 nan 0.000 0.505 259 I N -0.044 120.575 120.570 0.082 0.000 2.361 259 I HA -0.287 3.880 4.170 -0.005 0.000 0.251 259 I C 2.112 178.218 176.117 -0.018 0.000 1.133 259 I CA 1.301 62.594 61.300 -0.011 0.000 1.413 259 I CB -1.614 36.489 38.000 0.173 0.000 1.073 259 I HN 0.354 nan 8.210 nan 0.000 0.424 260 Q N 0.768 120.588 119.800 0.035 0.000 2.083 260 Q HA -0.085 4.252 4.340 -0.005 0.000 0.198 260 Q C 2.487 178.492 176.000 0.009 0.000 0.969 260 Q CA 1.659 57.479 55.803 0.028 0.000 0.838 260 Q CB -0.028 28.738 28.738 0.047 0.000 0.900 260 Q HN 0.427 nan 8.270 nan 0.000 0.436 261 S N 1.090 116.801 115.700 0.019 0.000 2.383 261 S HA -0.097 4.370 4.470 -0.005 0.000 0.229 261 S C 1.815 176.393 174.600 -0.037 0.000 1.030 261 S CA 0.922 59.134 58.200 0.021 0.000 1.002 261 S CB -0.142 63.114 63.200 0.094 0.000 0.829 261 S HN 0.293 nan 8.310 nan 0.000 0.467 262 L N 0.826 121.972 121.223 -0.128 0.000 2.478 262 L HA 0.042 4.380 4.340 -0.005 0.000 0.223 262 L C 1.887 178.703 176.870 -0.089 0.000 1.140 262 L CA 1.102 55.847 54.840 -0.159 0.000 0.842 262 L CB -0.823 41.053 42.059 -0.305 0.000 0.953 262 L HN 0.323 nan 8.230 nan 0.000 0.452 263 T N -1.935 112.586 114.554 -0.054 0.000 3.218 263 T HA 0.196 4.543 4.350 -0.005 0.000 0.241 263 T C 1.039 175.736 174.700 -0.006 0.000 0.929 263 T CA -0.282 61.804 62.100 -0.024 0.000 0.979 263 T CB 0.074 68.938 68.868 -0.008 0.000 1.129 263 T HN -0.062 nan 8.240 nan 0.000 0.559 264 Q N 0.374 120.169 119.800 -0.008 0.000 2.188 264 Q HA 0.359 4.696 4.340 -0.005 0.000 0.212 264 Q C 0.131 176.134 176.000 0.004 0.000 0.846 264 Q CA 0.074 55.879 55.803 0.003 0.000 0.989 264 Q CB 0.350 29.092 28.738 0.006 0.000 1.114 264 Q HN 0.690 nan 8.270 nan 0.000 0.488 265 M N 1.147 120.748 119.600 0.001 0.000 2.409 265 M HA 0.336 4.813 4.480 -0.005 0.000 0.329 265 M C -2.095 174.209 176.300 0.007 0.000 1.180 265 M CA -1.817 53.484 55.300 0.003 0.000 1.053 265 M CB 0.756 33.356 32.600 0.000 0.000 1.586 265 M HN -0.276 nan 8.290 nan 0.000 0.461 266 P HA 0.001 nan 4.420 nan 0.000 0.259 266 P C -0.637 176.668 177.300 0.009 0.000 1.211 266 P CA 0.295 63.398 63.100 0.006 0.000 0.810 266 P CB 0.115 31.815 31.700 0.000 0.000 0.815 267 K N 3.460 123.870 120.400 0.017 0.000 2.457 267 K HA 0.108 4.425 4.320 -0.005 0.000 0.269 267 K C 0.008 176.619 176.600 0.019 0.000 0.969 267 K CA 0.558 56.861 56.287 0.026 0.000 0.921 267 K CB 0.240 32.762 32.500 0.038 0.000 0.940 267 K HN 0.392 nan 8.250 nan 0.000 0.517 268 M N 1.755 121.370 119.600 0.025 0.000 2.631 268 M HA 0.267 4.744 4.480 -0.005 0.000 0.288 268 M C -0.805 175.515 176.300 0.034 0.000 1.260 268 M CA -1.151 54.151 55.300 0.004 0.000 0.842 268 M CB 2.119 34.698 32.600 -0.035 0.000 1.743 268 M HN 0.737 nan 8.290 nan 0.000 0.461 269 N N -0.088 118.627 118.700 0.026 0.000 2.402 269 N HA 0.427 5.164 4.740 -0.005 0.000 0.294 269 N C -0.351 175.213 175.510 0.090 0.000 1.203 269 N CA -0.549 52.562 53.050 0.101 0.000 0.838 269 N CB 1.399 39.946 38.487 0.100 0.000 1.306 269 N HN 0.481 nan 8.380 nan 0.000 0.510 270 F N 1.076 121.064 119.950 0.064 0.000 2.022 270 F HA -0.039 4.485 4.527 -0.005 0.000 0.293 270 F C 2.685 178.558 175.800 0.122 0.000 1.142 270 F CA 2.433 60.514 58.000 0.134 0.000 1.177 270 F CB -0.932 38.158 39.000 0.150 0.000 0.982 270 F HN 0.736 nan 8.300 nan 0.000 0.473 271 A N 0.290 123.298 122.820 0.313 0.000 1.935 271 A HA -0.439 3.878 4.320 -0.005 0.000 0.224 271 A C 2.141 179.780 177.584 0.093 0.000 1.324 271 A CA 2.704 54.849 52.037 0.180 0.000 0.686 271 A CB -1.792 17.275 19.000 0.111 0.000 0.837 271 A HN 0.647 nan 8.150 nan 0.000 0.481 272 N N -0.512 118.206 118.700 0.030 0.000 2.018 272 N HA -0.171 4.567 4.740 -0.005 0.000 0.196 272 N C 1.629 177.046 175.510 -0.156 0.000 1.043 272 N CA 2.319 55.339 53.050 -0.051 0.000 0.856 272 N CB -0.233 38.218 38.487 -0.060 0.000 1.042 272 N HN 0.293 nan 8.380 nan 0.000 0.423 273 V N -0.003 119.736 119.914 -0.292 0.000 2.594 273 V HA -0.159 3.958 4.120 -0.005 0.000 0.253 273 V C 0.732 176.314 176.094 -0.852 0.000 1.069 273 V CA 1.405 63.320 62.300 -0.640 0.000 1.082 273 V CB -0.632 30.615 31.823 -0.960 0.000 0.680 273 V HN 0.298 nan 8.190 nan 0.000 0.469 274 F N -1.125 118.768 119.950 -0.094 0.000 2.855 274 F HA 0.459 4.983 4.527 -0.005 0.000 0.317 274 F C 0.648 176.425 175.800 -0.039 0.000 1.169 274 F CA -0.561 57.397 58.000 -0.069 0.000 1.299 274 F CB -0.046 38.925 39.000 -0.048 0.000 0.962 274 F HN -0.064 nan 8.300 nan 0.000 0.506 275 I N 0.966 121.559 120.570 0.038 0.000 2.775 275 I HA 0.114 4.281 4.170 -0.005 0.000 0.290 275 I C 1.448 177.587 176.117 0.037 0.000 1.203 275 I CA 1.390 62.711 61.300 0.034 0.000 1.433 275 I CB 0.247 38.244 38.000 -0.005 0.000 1.354 275 I HN 0.594 nan 8.210 nan 0.000 0.579 276 G N 4.065 112.889 108.800 0.040 0.000 2.399 276 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.216 276 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.216 276 G C 0.522 175.449 174.900 0.046 0.000 1.096 276 G CA -0.056 45.065 45.100 0.035 0.000 0.650 276 G HN 1.001 nan 8.290 nan 0.000 0.512 277 A N 0.663 123.522 122.820 0.065 0.000 2.536 277 A HA 0.435 4.752 4.320 -0.005 0.000 0.234 277 A C 0.801 178.404 177.584 0.033 0.000 1.076 277 A CA 0.824 52.895 52.037 0.057 0.000 0.769 277 A CB -0.018 19.022 19.000 0.066 0.000 1.020 277 A HN 1.078 nan 8.150 nan 0.000 0.508 278 N N 1.438 120.157 118.700 0.031 0.000 2.412 278 N HA 0.012 4.749 4.740 -0.005 0.000 0.258 278 N C -1.339 174.161 175.510 -0.017 0.000 1.236 278 N CA -1.289 51.785 53.050 0.039 0.000 0.882 278 N CB 0.829 39.392 38.487 0.127 0.000 1.066 278 N HN 0.310 nan 8.380 nan 0.000 0.465 279 P HA -0.140 nan 4.420 nan 0.000 0.219 279 P C 1.580 178.856 177.300 -0.040 0.000 1.146 279 P CA 1.042 64.133 63.100 -0.014 0.000 0.808 279 P CB 0.371 32.074 31.700 0.005 0.000 0.779 280 L N -0.681 120.537 121.223 -0.008 0.000 2.093 280 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 280 L C 2.770 179.488 176.870 -0.253 0.000 1.085 280 L CA 1.450 56.312 54.840 0.036 0.000 0.755 280 L CB -1.111 41.073 42.059 0.208 0.000 0.904 280 L HN -0.037 nan 8.230 nan 0.000 0.435 281 A N 0.248 122.749 122.820 -0.533 0.000 1.877 281 A HA -0.174 4.143 4.320 -0.005 0.000 0.216 281 A C 2.316 179.543 177.584 -0.595 0.000 1.186 281 A CA 1.881 53.317 52.037 -1.001 0.000 0.620 281 A CB -0.905 17.629 19.000 -0.777 0.000 0.822 281 A HN 0.319 nan 8.150 nan 0.000 0.443 282 V N -1.106 118.599 119.914 -0.348 0.000 2.626 282 V HA -0.172 3.946 4.120 -0.005 0.000 0.252 282 V C 1.832 177.780 176.094 -0.243 0.000 1.067 282 V CA 2.796 64.937 62.300 -0.265 0.000 1.081 282 V CB -0.773 31.017 31.823 -0.056 0.000 0.686 282 V HN 0.541 nan 8.190 nan 0.000 0.468 283 D N 0.267 120.542 120.400 -0.208 0.000 2.117 283 D HA -0.177 4.460 4.640 -0.005 0.000 0.198 283 D C 1.901 178.058 176.300 -0.239 0.000 0.982 283 D CA 1.657 55.567 54.000 -0.150 0.000 0.828 283 D CB -0.195 40.606 40.800 0.002 0.000 0.967 283 D HN 0.458 nan 8.370 nan 0.000 0.464 284 L N 0.096 121.058 121.223 -0.435 0.000 2.093 284 L HA 0.016 4.353 4.340 -0.005 0.000 0.208 284 L C 2.056 178.709 176.870 -0.362 0.000 1.085 284 L CA 1.360 55.851 54.840 -0.582 0.000 0.755 284 L CB -0.416 41.132 42.059 -0.853 0.000 0.904 284 L HN 0.174 nan 8.230 nan 0.000 0.435 285 L N -0.755 120.245 121.223 -0.371 0.000 2.083 285 L HA -0.190 4.147 4.340 -0.005 0.000 0.209 285 L C 2.363 179.108 176.870 -0.209 0.000 1.083 285 L CA 1.281 55.956 54.840 -0.275 0.000 0.752 285 L CB -0.448 41.372 42.059 -0.399 0.000 0.899 285 L HN 0.339 nan 8.230 nan 0.000 0.433 286 E N -0.285 119.671 120.200 -0.406 0.000 2.347 286 E HA -0.159 4.188 4.350 -0.005 0.000 0.196 286 E C 1.843 178.252 176.600 -0.319 0.000 1.008 286 E CA 0.590 56.586 56.400 -0.674 0.000 0.852 286 E CB 0.216 29.487 29.700 -0.714 0.000 0.783 286 E HN 0.403 nan 8.360 nan 0.000 0.505 287 K N -0.481 119.799 120.400 -0.200 0.000 2.323 287 K HA 0.130 4.448 4.320 -0.005 0.000 0.197 287 K C 1.794 178.377 176.600 -0.030 0.000 1.043 287 K CA 0.402 56.635 56.287 -0.090 0.000 0.997 287 K CB 0.318 32.780 32.500 -0.064 0.000 0.807 287 K HN 0.108 nan 8.250 nan 0.000 0.497 288 M N 0.362 119.931 119.600 -0.051 0.000 2.429 288 M HA 0.062 4.539 4.480 -0.005 0.000 0.265 288 M C 0.766 177.087 176.300 0.036 0.000 1.120 288 M CA 0.815 56.116 55.300 0.002 0.000 1.173 288 M CB 0.176 32.749 32.600 -0.046 0.000 1.343 288 M HN -0.054 nan 8.290 nan 0.000 0.464 289 L N 2.175 123.384 121.223 -0.023 0.000 2.437 289 L HA 0.203 4.540 4.340 -0.005 0.000 0.243 289 L C -0.823 176.205 176.870 0.264 0.000 1.346 289 L CA -0.505 54.315 54.840 -0.034 0.000 1.233 289 L CB -0.636 41.449 42.059 0.043 0.000 1.436 289 L HN -0.020 nan 8.230 nan 0.000 0.416 290 V N 1.422 121.545 119.914 0.348 0.000 2.459 290 V HA 0.100 4.217 4.120 -0.005 0.000 0.295 290 V C 0.905 177.230 176.094 0.384 0.000 1.029 290 V CA -0.550 61.930 62.300 0.300 0.000 0.874 290 V CB 2.435 34.362 31.823 0.174 0.000 0.985 290 V HN 0.411 nan 8.190 nan 0.000 0.438 291 L N 3.155 124.555 121.223 0.296 0.000 2.012 291 L HA -0.036 4.301 4.340 -0.005 0.000 0.210 291 L C 1.270 178.219 176.870 0.131 0.000 1.073 291 L CA 1.867 56.806 54.840 0.165 0.000 0.748 291 L CB -0.336 41.798 42.059 0.125 0.000 0.891 291 L HN 0.778 nan 8.230 nan 0.000 0.431 292 D N -0.982 119.512 120.400 0.157 0.000 2.342 292 D HA 0.002 4.639 4.640 -0.005 0.000 0.260 292 D C 1.446 177.838 176.300 0.153 0.000 1.278 292 D CA 0.754 54.850 54.000 0.159 0.000 0.910 292 D CB 1.122 41.998 40.800 0.127 0.000 1.079 292 D HN 0.427 nan 8.370 nan 0.000 0.496 293 S N 2.807 118.603 115.700 0.161 0.000 2.419 293 S HA -0.205 4.263 4.470 -0.005 0.000 0.235 293 S C 1.161 175.836 174.600 0.125 0.000 1.019 293 S CA 0.768 59.058 58.200 0.150 0.000 0.982 293 S CB 0.055 63.348 63.200 0.154 0.000 0.789 293 S HN 0.405 nan 8.310 nan 0.000 0.490 294 D N 1.324 121.790 120.400 0.109 0.000 2.310 294 D HA 0.060 4.697 4.640 -0.005 0.000 0.212 294 D C 1.523 177.868 176.300 0.075 0.000 0.965 294 D CA 0.759 54.806 54.000 0.079 0.000 0.879 294 D CB -0.019 40.817 40.800 0.060 0.000 0.921 294 D HN 0.355 nan 8.370 nan 0.000 0.510 295 K N 0.173 120.625 120.400 0.088 0.000 2.358 295 K HA 0.165 4.483 4.320 -0.005 0.000 0.197 295 K C 0.519 177.171 176.600 0.086 0.000 1.025 295 K CA -0.177 56.157 56.287 0.078 0.000 1.104 295 K CB 0.933 33.477 32.500 0.074 0.000 0.855 295 K HN 0.085 nan 8.250 nan 0.000 0.531 296 R N 0.931 121.496 120.500 0.109 0.000 2.594 296 R HA 0.208 4.545 4.340 -0.005 0.000 0.272 296 R C 0.502 176.860 176.300 0.097 0.000 1.074 296 R CA -0.229 55.941 56.100 0.118 0.000 1.105 296 R CB 0.683 31.080 30.300 0.162 0.000 1.008 296 R HN 0.074 nan 8.270 nan 0.000 0.472 297 I N 1.753 122.375 120.570 0.086 0.000 2.696 297 I HA -0.009 4.158 4.170 -0.005 0.000 0.284 297 I C 0.622 176.800 176.117 0.101 0.000 1.129 297 I CA 0.240 61.590 61.300 0.084 0.000 1.410 297 I CB 0.932 38.977 38.000 0.075 0.000 1.399 297 I HN 0.735 nan 8.210 nan 0.000 0.579 298 T N 3.515 118.130 114.554 0.102 0.000 2.881 298 T HA 0.484 4.831 4.350 -0.005 0.000 0.278 298 T C 1.043 175.811 174.700 0.114 0.000 0.982 298 T CA -0.155 62.017 62.100 0.119 0.000 0.989 298 T CB 1.596 70.529 68.868 0.109 0.000 1.058 298 T HN 0.717 nan 8.240 nan 0.000 0.529 299 A N 1.079 123.973 122.820 0.124 0.000 1.883 299 A HA 0.119 4.436 4.320 -0.005 0.000 0.217 299 A C 2.672 180.286 177.584 0.050 0.000 1.186 299 A CA 2.195 54.265 52.037 0.054 0.000 0.624 299 A CB -1.665 17.332 19.000 -0.005 0.000 0.822 299 A HN 1.300 nan 8.150 nan 0.000 0.444 300 A N -0.645 122.219 122.820 0.073 0.000 1.883 300 A HA -0.262 4.055 4.320 -0.005 0.000 0.217 300 A C 2.151 179.787 177.584 0.087 0.000 1.186 300 A CA 1.864 53.949 52.037 0.081 0.000 0.624 300 A CB -0.724 18.329 19.000 0.088 0.000 0.822 300 A HN 0.689 nan 8.150 nan 0.000 0.444 301 Q N -0.660 119.195 119.800 0.090 0.000 2.050 301 Q HA -0.084 4.253 4.340 -0.005 0.000 0.202 301 Q C 2.457 178.529 176.000 0.120 0.000 0.980 301 Q CA 1.341 57.201 55.803 0.094 0.000 0.840 301 Q CB -0.452 28.342 28.738 0.093 0.000 0.898 301 Q HN 0.671 nan 8.270 nan 0.000 0.424 302 A N 1.357 124.259 122.820 0.137 0.000 1.917 302 A HA -0.195 4.122 4.320 -0.005 0.000 0.219 302 A C 2.127 179.888 177.584 0.294 0.000 1.182 302 A CA 1.332 53.498 52.037 0.214 0.000 0.633 302 A CB -0.870 18.234 19.000 0.174 0.000 0.819 302 A HN 0.315 nan 8.150 nan 0.000 0.448 303 L N -1.044 120.256 121.223 0.128 0.000 2.187 303 L HA -0.210 4.127 4.340 -0.005 0.000 0.213 303 L C 2.707 179.516 176.870 -0.102 0.000 1.100 303 L CA 0.998 55.891 54.840 0.088 0.000 0.765 303 L CB -0.358 41.760 42.059 0.098 0.000 0.904 303 L HN 0.454 nan 8.230 nan 0.000 0.437 304 A N -1.979 120.726 122.820 -0.192 0.000 2.251 304 A HA -0.050 4.267 4.320 -0.005 0.000 0.209 304 A C 0.697 178.259 177.584 -0.037 0.000 1.187 304 A CA -0.137 51.657 52.037 -0.404 0.000 0.823 304 A CB -0.751 18.155 19.000 -0.157 0.000 0.846 304 A HN 0.411 nan 8.150 nan 0.000 0.486 305 H N -0.746 118.374 119.070 0.084 0.000 2.815 305 H HA 0.371 4.924 4.556 -0.005 0.000 0.350 305 H C 1.403 176.781 175.328 0.084 0.000 1.080 305 H CA 0.364 56.472 56.048 0.100 0.000 1.433 305 H CB 1.032 30.878 29.762 0.140 0.000 1.432 305 H HN 0.140 nan 8.280 nan 0.000 0.592 306 A N 4.456 127.073 122.820 -0.339 0.000 2.076 306 A HA -0.246 4.071 4.320 -0.005 0.000 0.220 306 A C 1.864 179.468 177.584 0.033 0.000 1.160 306 A CA 1.464 53.420 52.037 -0.136 0.000 0.653 306 A CB -1.025 17.849 19.000 -0.210 0.000 0.801 306 A HN 0.897 nan 8.150 nan 0.000 0.455 307 Y N -0.712 119.629 120.300 0.069 0.000 2.403 307 Y HA -0.119 4.428 4.550 -0.005 0.000 0.291 307 Y C 0.921 176.646 175.900 -0.292 0.000 1.143 307 Y CA 1.018 59.030 58.100 -0.147 0.000 1.257 307 Y CB -0.312 37.928 38.460 -0.368 0.000 0.984 307 Y HN 0.341 nan 8.280 nan 0.000 0.550 308 F N -1.511 118.531 119.950 0.153 0.000 2.668 308 F HA 0.363 4.887 4.527 -0.005 0.000 0.301 308 F C 1.972 177.795 175.800 0.038 0.000 1.106 308 F CA 0.090 58.135 58.000 0.075 0.000 1.289 308 F CB -0.274 38.846 39.000 0.200 0.000 1.006 308 F HN 0.018 nan 8.300 nan 0.000 0.535 309 A N 0.471 123.364 122.820 0.121 0.000 1.958 309 A HA -0.334 3.983 4.320 -0.005 0.000 0.221 309 A C 2.215 179.789 177.584 -0.018 0.000 1.178 309 A CA 2.288 54.366 52.037 0.068 0.000 0.642 309 A CB -0.696 18.308 19.000 0.007 0.000 0.816 309 A HN 0.523 nan 8.150 nan 0.000 0.453 310 Q N -2.402 117.316 119.800 -0.137 0.000 2.291 310 Q HA -0.170 4.167 4.340 -0.005 0.000 0.205 310 Q C 1.105 176.750 176.000 -0.592 0.000 0.970 310 Q CA 1.785 57.350 55.803 -0.396 0.000 0.876 310 Q CB -0.090 28.300 28.738 -0.579 0.000 0.935 310 Q HN 0.849 nan 8.270 nan 0.000 0.455 311 Y N -2.569 117.621 120.300 -0.184 0.000 2.452 311 Y HA 0.165 4.712 4.550 -0.005 0.000 0.262 311 Y C 0.328 175.973 175.900 -0.424 0.000 1.089 311 Y CA -0.529 57.330 58.100 -0.400 0.000 1.262 311 Y CB 0.096 38.095 38.460 -0.768 0.000 1.236 311 Y HN 0.112 nan 8.280 nan 0.000 0.512 312 H N 2.227 121.187 119.070 -0.183 0.000 3.094 312 H HA 0.142 4.695 4.556 -0.005 0.000 0.320 312 H C -0.844 174.527 175.328 0.072 0.000 1.000 312 H CA 0.371 56.443 56.048 0.040 0.000 1.413 312 H CB 0.270 30.122 29.762 0.150 0.000 1.405 312 H HN 0.104 nan 8.280 nan 0.000 0.586 313 D N 5.559 125.798 120.400 -0.268 0.000 2.478 313 D HA 0.186 4.823 4.640 -0.005 0.000 0.240 313 D C -2.283 173.860 176.300 -0.262 0.000 1.364 313 D CA -1.923 51.924 54.000 -0.254 0.000 0.987 313 D CB 1.643 42.421 40.800 -0.038 0.000 1.328 313 D HN 0.311 nan 8.370 nan 0.000 0.584 314 P HA -0.006 nan 4.420 nan 0.000 0.223 314 P C 0.056 177.350 177.300 -0.009 0.000 1.144 314 P CA 0.922 63.955 63.100 -0.113 0.000 0.783 314 P CB 0.435 32.098 31.700 -0.062 0.000 0.771 315 D N -2.247 118.141 120.400 -0.020 0.000 2.369 315 D HA 0.005 4.642 4.640 -0.005 0.000 0.211 315 D C 0.255 176.573 176.300 0.030 0.000 1.077 315 D CA 0.443 54.451 54.000 0.012 0.000 0.842 315 D CB -0.083 40.719 40.800 0.003 0.000 0.947 315 D HN 0.036 nan 8.370 nan 0.000 0.509 316 D N 0.464 120.890 120.400 0.044 0.000 2.952 316 D HA 0.100 4.737 4.640 -0.005 0.000 0.373 316 D C -0.736 175.628 176.300 0.106 0.000 1.360 316 D CA -0.130 53.907 54.000 0.063 0.000 0.788 316 D CB -0.022 40.813 40.800 0.058 0.000 1.192 316 D HN -0.052 nan 8.370 nan 0.000 0.462 317 E N 1.501 121.774 120.200 0.122 0.000 3.909 317 E HA 0.192 4.539 4.350 -0.005 0.000 0.236 317 E C -2.393 174.313 176.600 0.176 0.000 1.222 317 E CA -1.427 55.070 56.400 0.161 0.000 1.205 317 E CB 1.258 31.061 29.700 0.172 0.000 1.249 317 E HN 0.272 nan 8.360 nan 0.000 0.411 318 P HA -0.052 nan 4.420 nan 0.000 0.267 318 P C 0.161 177.632 177.300 0.286 0.000 1.201 318 P CA 0.057 63.300 63.100 0.238 0.000 0.775 318 P CB 0.972 32.818 31.700 0.244 0.000 0.854 319 V N -1.554 118.471 119.914 0.185 0.000 3.234 319 V HA 0.894 5.011 4.120 -0.005 0.000 0.317 319 V C 0.008 176.077 176.094 -0.041 0.000 1.147 319 V CA -1.230 61.095 62.300 0.042 0.000 1.037 319 V CB 0.901 32.730 31.823 0.010 0.000 1.148 319 V HN 0.764 nan 8.190 nan 0.000 0.455 320 A N -0.029 122.575 122.820 -0.361 0.000 2.294 320 A HA 0.671 4.988 4.320 -0.005 0.000 0.330 320 A C -0.402 177.151 177.584 -0.052 0.000 1.133 320 A CA -0.645 51.168 52.037 -0.372 0.000 0.836 320 A CB 0.389 18.857 19.000 -0.887 0.000 1.190 320 A HN 0.915 nan 8.150 nan 0.000 0.492 321 D N 1.990 122.420 120.400 0.049 0.000 2.399 321 D HA 0.270 4.907 4.640 -0.005 0.000 0.241 321 D C -2.139 174.316 176.300 0.258 0.000 1.133 321 D CA -0.603 53.489 54.000 0.153 0.000 0.890 321 D CB 0.166 41.077 40.800 0.185 0.000 1.201 321 D HN 0.284 nan 8.370 nan 0.000 0.432 322 P HA -0.120 nan 4.420 nan 0.000 0.260 322 P C -0.717 176.680 177.300 0.162 0.000 1.172 322 P CA 0.194 63.377 63.100 0.139 0.000 0.760 322 P CB 0.022 31.773 31.700 0.085 0.000 0.773 323 Y N 3.176 123.421 120.300 -0.092 0.000 2.335 323 Y HA 0.279 4.826 4.550 -0.005 0.000 0.339 323 Y C -0.106 175.701 175.900 -0.156 0.000 0.987 323 Y CA -1.649 56.254 58.100 -0.327 0.000 1.140 323 Y CB 0.745 38.976 38.460 -0.382 0.000 1.173 323 Y HN 0.270 nan 8.280 nan 0.000 0.486 324 D N 5.171 125.291 120.400 -0.466 0.000 2.365 324 D HA 0.140 4.778 4.640 -0.005 0.000 0.237 324 D C -0.535 175.423 176.300 -0.569 0.000 1.190 324 D CA -0.138 53.639 54.000 -0.372 0.000 0.867 324 D CB 0.453 41.170 40.800 -0.139 0.000 1.050 324 D HN 0.714 nan 8.370 nan 0.000 0.491 325 Q N 1.811 121.325 119.800 -0.476 0.000 2.182 325 Q HA 0.153 4.490 4.340 -0.005 0.000 0.305 325 Q C 0.591 176.390 176.000 -0.334 0.000 0.880 325 Q CA -0.452 55.100 55.803 -0.418 0.000 1.131 325 Q CB 0.298 28.735 28.738 -0.503 0.000 1.237 325 Q HN 0.349 nan 8.270 nan 0.000 0.447 326 S N 0.328 115.952 115.700 -0.126 0.000 2.474 326 S HA -0.175 4.292 4.470 -0.005 0.000 0.235 326 S C 1.581 176.183 174.600 0.004 0.000 0.997 326 S CA 0.665 58.827 58.200 -0.063 0.000 0.949 326 S CB -0.765 62.435 63.200 -0.000 0.000 0.766 326 S HN 0.641 nan 8.310 nan 0.000 0.517 327 F N 2.193 122.216 119.950 0.122 0.000 2.293 327 F HA 0.166 4.691 4.527 -0.004 0.000 0.300 327 F C 2.027 178.017 175.800 0.316 0.000 1.086 327 F CA 0.827 59.002 58.000 0.293 0.000 1.375 327 F CB -0.680 38.644 39.000 0.540 0.000 1.045 327 F HN 0.034 nan 8.300 nan 0.000 0.516 328 E N 1.135 120.811 120.200 -0.874 0.000 2.097 328 E HA -0.195 4.152 4.350 -0.005 0.000 0.196 328 E C 1.811 178.348 176.600 -0.105 0.000 1.000 328 E CA 1.652 57.703 56.400 -0.582 0.000 0.804 328 E CB -0.590 28.758 29.700 -0.588 0.000 0.740 328 E HN 0.565 nan 8.360 nan 0.000 0.454 329 S N 1.040 116.702 115.700 -0.064 0.000 2.699 329 S HA 0.205 4.672 4.470 -0.005 0.000 0.251 329 S C 0.351 174.998 174.600 0.079 0.000 1.179 329 S CA -0.458 57.749 58.200 0.011 0.000 1.200 329 S CB 0.043 63.234 63.200 -0.015 0.000 0.848 329 S HN -0.068 nan 8.310 nan 0.000 0.472 330 R N 1.034 121.643 120.500 0.182 0.000 2.686 330 R HA 0.486 4.824 4.340 -0.005 0.000 0.286 330 R C -1.758 174.712 176.300 0.283 0.000 0.969 330 R CA -0.440 55.779 56.100 0.199 0.000 0.898 330 R CB 1.517 31.946 30.300 0.215 0.000 1.183 330 R HN 0.268 nan 8.270 nan 0.000 0.456 331 D N 2.785 123.273 120.400 0.146 0.000 2.453 331 D HA 0.474 5.111 4.640 -0.005 0.000 0.238 331 D C -0.334 175.980 176.300 0.023 0.000 1.088 331 D CA -0.204 53.892 54.000 0.160 0.000 0.854 331 D CB 1.179 42.038 40.800 0.099 0.000 1.076 331 D HN 0.162 nan 8.370 nan 0.000 0.533 332 L N 1.032 122.241 121.223 -0.023 0.000 2.303 332 L HA 0.528 4.865 4.340 -0.005 0.000 0.256 332 L C -0.491 176.279 176.870 -0.166 0.000 1.034 332 L CA -1.341 53.306 54.840 -0.322 0.000 0.832 332 L CB 1.273 42.757 42.059 -0.958 0.000 1.403 332 L HN 0.013 nan 8.230 nan 0.000 0.419 333 L N 1.181 122.297 121.223 -0.178 0.000 2.453 333 L HA 0.221 4.558 4.340 -0.005 0.000 0.261 333 L C 1.520 178.398 176.870 0.013 0.000 1.179 333 L CA 0.271 55.084 54.840 -0.045 0.000 0.813 333 L CB 0.695 42.718 42.059 -0.060 0.000 1.110 333 L HN 0.650 nan 8.230 nan 0.000 0.466 334 I N 0.820 121.464 120.570 0.124 0.000 2.113 334 I HA -0.343 3.824 4.170 -0.005 0.000 0.242 334 I C 1.706 177.883 176.117 0.100 0.000 1.064 334 I CA 1.496 62.916 61.300 0.200 0.000 1.320 334 I CB -0.044 38.039 38.000 0.138 0.000 1.028 334 I HN 0.680 nan 8.210 nan 0.000 0.406 335 D N 0.471 120.869 120.400 -0.003 0.000 2.221 335 D HA -0.173 4.464 4.640 -0.005 0.000 0.204 335 D C 2.092 178.336 176.300 -0.094 0.000 0.982 335 D CA 1.101 55.062 54.000 -0.066 0.000 0.857 335 D CB -0.087 40.670 40.800 -0.071 0.000 0.934 335 D HN 0.497 nan 8.370 nan 0.000 0.475 336 E N -0.776 119.341 120.200 -0.138 0.000 2.076 336 E HA -0.118 4.229 4.350 -0.005 0.000 0.190 336 E C 2.164 178.620 176.600 -0.239 0.000 0.979 336 E CA 0.441 56.694 56.400 -0.244 0.000 0.807 336 E CB -0.159 29.306 29.700 -0.391 0.000 0.761 336 E HN 0.429 nan 8.360 nan 0.000 0.454 337 W N 1.811 123.043 121.300 -0.114 0.000 2.363 337 W HA -0.123 4.534 4.660 -0.005 0.000 0.296 337 W C 2.516 178.983 176.519 -0.088 0.000 1.212 337 W CA 0.556 57.815 57.345 -0.144 0.000 1.260 337 W CB 0.099 29.556 29.460 -0.004 0.000 1.131 337 W HN -0.001 nan 8.180 nan 0.000 0.530 338 K N 0.016 120.479 120.400 0.105 0.000 2.057 338 K HA -0.189 4.128 4.320 -0.005 0.000 0.207 338 K C 2.300 178.908 176.600 0.012 0.000 1.049 338 K CA 1.628 57.788 56.287 -0.212 0.000 0.931 338 K CB -0.412 31.766 32.500 -0.537 0.000 0.714 338 K HN -0.049 nan 8.250 nan 0.000 0.440 339 S N 0.539 116.231 115.700 -0.014 0.000 2.368 339 S HA -0.024 4.443 4.470 -0.005 0.000 0.224 339 S C 1.882 176.527 174.600 0.073 0.000 1.029 339 S CA 0.778 58.993 58.200 0.026 0.000 0.988 339 S CB -0.163 63.016 63.200 -0.036 0.000 0.838 339 S HN 0.302 nan 8.310 nan 0.000 0.462 340 L N 0.730 121.949 121.223 -0.006 0.000 2.083 340 L HA -0.095 4.243 4.340 -0.005 0.000 0.209 340 L C 2.725 179.721 176.870 0.211 0.000 1.083 340 L CA 1.501 56.325 54.840 -0.025 0.000 0.752 340 L CB -1.024 40.781 42.059 -0.423 0.000 0.899 340 L HN 0.310 nan 8.230 nan 0.000 0.433 341 T N -1.456 113.281 114.554 0.306 0.000 2.777 341 T HA -0.232 4.115 4.350 -0.005 0.000 0.266 341 T C 1.716 176.605 174.700 0.315 0.000 1.040 341 T CA 1.259 63.668 62.100 0.515 0.000 1.141 341 T CB -0.350 68.941 68.868 0.706 0.000 0.868 341 T HN 0.264 nan 8.240 nan 0.000 0.444 342 Y N 2.482 122.796 120.300 0.024 0.000 2.128 342 Y HA -0.196 4.351 4.550 -0.005 0.000 0.284 342 Y C 2.036 177.824 175.900 -0.186 0.000 1.154 342 Y CA 1.388 59.225 58.100 -0.439 0.000 1.149 342 Y CB -0.558 37.574 38.460 -0.545 0.000 0.976 342 Y HN 0.145 nan 8.280 nan 0.000 0.505 343 D N 0.042 120.422 120.400 -0.033 0.000 2.133 343 D HA -0.184 4.453 4.640 -0.005 0.000 0.195 343 D C 2.025 178.299 176.300 -0.044 0.000 0.997 343 D CA 1.638 55.606 54.000 -0.053 0.000 0.840 343 D CB -0.209 40.624 40.800 0.055 0.000 0.947 343 D HN 0.432 nan 8.370 nan 0.000 0.452 344 E N 0.256 120.488 120.200 0.055 0.000 2.150 344 E HA -0.081 4.267 4.350 -0.005 0.000 0.193 344 E C 2.411 179.035 176.600 0.041 0.000 0.985 344 E CA 0.192 56.642 56.400 0.084 0.000 0.814 344 E CB -0.150 29.629 29.700 0.132 0.000 0.752 344 E HN 0.192 nan 8.360 nan 0.000 0.466 345 V N 2.206 122.087 119.914 -0.056 0.000 2.270 345 V HA -0.228 3.889 4.120 -0.005 0.000 0.245 345 V C 2.510 178.564 176.094 -0.067 0.000 1.043 345 V CA 1.837 64.092 62.300 -0.074 0.000 1.014 345 V CB -0.676 31.041 31.823 -0.175 0.000 0.645 345 V HN 0.322 nan 8.190 nan 0.000 0.447 346 I N 0.189 120.614 120.570 -0.242 0.000 2.676 346 I HA -0.069 4.098 4.170 -0.005 0.000 0.259 346 I C 2.192 178.288 176.117 -0.035 0.000 1.194 346 I CA 1.656 62.852 61.300 -0.173 0.000 1.473 346 I CB -0.594 37.207 38.000 -0.332 0.000 1.096 346 I HN 0.369 nan 8.210 nan 0.000 0.443 347 S N 0.247 115.945 115.700 -0.004 0.000 2.631 347 S HA 0.099 4.566 4.470 -0.005 0.000 0.217 347 S C 0.472 175.129 174.600 0.095 0.000 0.958 347 S CA -0.592 57.630 58.200 0.037 0.000 0.920 347 S CB -0.867 62.357 63.200 0.040 0.000 0.776 347 S HN 0.420 nan 8.310 nan 0.000 0.517 348 F N 2.538 122.484 119.950 -0.006 0.000 2.456 348 F HA 0.524 5.049 4.527 -0.005 0.000 0.358 348 F C -0.197 175.618 175.800 0.024 0.000 1.095 348 F CA -0.834 57.176 58.000 0.017 0.000 1.216 348 F CB 1.394 40.411 39.000 0.028 0.000 1.125 348 F HN 0.019 nan 8.300 nan 0.000 0.549 349 V N 9.171 128.560 119.914 -0.875 0.000 2.443 349 V HA 0.530 4.647 4.120 -0.005 0.000 0.293 349 V C -2.308 173.170 176.094 -1.026 0.000 1.021 349 V CA -2.134 59.766 62.300 -0.666 0.000 0.848 349 V CB 1.259 32.893 31.823 -0.314 0.000 0.998 349 V HN 0.760 nan 8.190 nan 0.000 0.424 350 P HA 0.299 nan 4.420 nan 0.000 0.269 350 P C -2.573 174.607 177.300 -0.199 0.000 1.209 350 P CA -0.652 62.238 63.100 -0.351 0.000 0.776 350 P CB 0.111 31.812 31.700 0.002 0.000 0.876 351 P HA 0.337 nan 4.420 nan 0.000 0.276 351 P C -2.359 174.932 177.300 -0.016 0.000 1.261 351 P CA -1.295 61.778 63.100 -0.045 0.000 0.800 351 P CB -0.959 30.740 31.700 -0.002 0.000 1.066 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.100 63.100 0.001 0.000 0.800 352 P CB 0.000 31.698 31.700 -0.004 0.000 0.726