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 3mvl_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLARH XXXXXXXXXX TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPPL 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 0.000 176.343 176.300 0.072 0.000 0.893 5 R CA 0.000 56.155 56.100 0.092 0.000 0.921 5 R CB 0.000 30.363 30.300 0.106 0.000 0.687 6 P HA 0.511 nan 4.420 nan 0.000 0.307 6 P C -0.766 176.570 177.300 0.060 0.000 1.307 6 P CA -0.441 62.654 63.100 -0.009 0.000 0.814 6 P CB 0.595 32.200 31.700 -0.157 0.000 1.311 7 T N 0.526 115.079 114.554 -0.001 0.000 2.814 7 T HA 0.310 4.672 4.350 0.020 0.000 0.297 7 T C -0.192 174.535 174.700 0.045 0.000 0.956 7 T CA 0.390 62.527 62.100 0.061 0.000 1.123 7 T CB -0.473 68.408 68.868 0.022 0.000 0.902 7 T HN 0.140 nan 8.240 nan 0.000 0.528 8 F N 2.611 122.594 119.950 0.055 0.000 2.457 8 F HA 0.649 5.187 4.527 0.019 0.000 0.330 8 F C -0.120 175.785 175.800 0.174 0.000 1.069 8 F CA -0.675 57.364 58.000 0.065 0.000 1.009 8 F CB 1.273 40.297 39.000 0.039 0.000 1.276 8 F HN 0.611 nan 8.300 nan 0.000 0.492 9 Y N -0.276 120.173 120.300 0.250 0.000 2.519 9 Y HA 0.552 5.114 4.550 0.020 0.000 0.336 9 Y C -1.410 174.620 175.900 0.218 0.000 1.089 9 Y CA -1.500 56.706 58.100 0.177 0.000 1.025 9 Y CB 1.103 39.617 38.460 0.090 0.000 1.318 9 Y HN 0.543 nan 8.280 nan 0.000 0.452 10 R N 3.949 124.605 120.500 0.260 0.000 2.265 10 R HA 0.421 4.773 4.340 0.020 0.000 0.328 10 R C -1.162 175.279 176.300 0.235 0.000 0.969 10 R CA -0.471 55.743 56.100 0.190 0.000 0.832 10 R CB 1.281 31.681 30.300 0.166 0.000 1.139 10 R HN 1.020 nan 8.270 nan 0.000 0.457 11 Q N 1.686 121.617 119.800 0.219 0.000 2.528 11 Q HA 0.443 4.795 4.340 0.020 0.000 0.289 11 Q C -1.424 174.714 176.000 0.231 0.000 1.091 11 Q CA -0.997 54.944 55.803 0.230 0.000 0.797 11 Q CB 2.156 31.059 28.738 0.276 0.000 1.466 11 Q HN 0.432 nan 8.270 nan 0.000 0.436 12 E N 0.625 120.932 120.200 0.178 0.000 2.199 12 E HA 0.569 4.930 4.350 0.020 0.000 0.269 12 E C -1.636 175.026 176.600 0.104 0.000 0.899 12 E CA -0.773 55.736 56.400 0.182 0.000 0.772 12 E CB 1.411 31.194 29.700 0.138 0.000 1.155 12 E HN 0.576 nan 8.360 nan 0.000 0.408 13 L N 4.449 125.742 121.223 0.117 0.000 2.529 13 L HA 0.361 4.713 4.340 0.020 0.000 0.258 13 L C -1.233 175.686 176.870 0.081 0.000 1.032 13 L CA -0.691 54.130 54.840 -0.031 0.000 0.899 13 L CB 1.023 42.829 42.059 -0.421 0.000 1.174 13 L HN 0.570 nan 8.230 nan 0.000 0.458 14 N N 2.287 121.028 118.700 0.067 0.000 2.663 14 N HA -0.207 4.545 4.740 0.020 0.000 0.263 14 N C 0.036 175.607 175.510 0.101 0.000 1.109 14 N CA 0.811 53.905 53.050 0.073 0.000 0.701 14 N CB -1.049 37.472 38.487 0.057 0.000 0.879 14 N HN 0.697 nan 8.380 nan 0.000 0.550 15 K N -3.342 117.114 120.400 0.092 0.000 3.341 15 K HA -0.230 4.102 4.320 0.020 0.000 0.305 15 K C -0.079 176.583 176.600 0.103 0.000 1.270 15 K CA 1.639 57.976 56.287 0.083 0.000 0.897 15 K CB -1.323 31.211 32.500 0.057 0.000 1.264 15 K HN 0.704 nan 8.250 nan 0.000 0.468 16 T N -0.382 114.274 114.554 0.169 0.000 2.916 16 T HA 0.658 5.020 4.350 0.020 0.000 0.305 16 T C -0.945 173.928 174.700 0.288 0.000 1.119 16 T CA -0.906 61.306 62.100 0.187 0.000 1.008 16 T CB 1.025 69.994 68.868 0.168 0.000 1.129 16 T HN 0.158 nan 8.240 nan 0.000 0.480 17 I N 3.756 124.433 120.570 0.180 0.000 2.395 17 I HA 0.390 4.572 4.170 0.020 0.000 0.289 17 I C -0.801 175.465 176.117 0.248 0.000 1.023 17 I CA -0.044 61.388 61.300 0.220 0.000 1.350 17 I CB 0.805 38.883 38.000 0.129 0.000 1.409 17 I HN 0.586 nan 8.210 nan 0.000 0.507 18 W N 5.859 127.247 121.300 0.146 0.000 2.413 18 W HA 0.396 5.068 4.660 0.020 0.000 0.308 18 W C -0.158 176.420 176.519 0.100 0.000 0.997 18 W CA -0.490 56.977 57.345 0.205 0.000 1.447 18 W CB 0.799 30.358 29.460 0.165 0.000 1.263 18 W HN 0.343 nan 8.180 nan 0.000 0.416 19 E N 3.454 123.824 120.200 0.284 0.000 1.963 19 E HA 0.250 4.611 4.350 0.020 0.000 0.274 19 E C -0.327 176.372 176.600 0.166 0.000 1.061 19 E CA -0.264 56.258 56.400 0.204 0.000 0.847 19 E CB 0.844 30.677 29.700 0.221 0.000 1.083 19 E HN 0.328 nan 8.360 nan 0.000 0.402 20 V N 1.079 120.942 119.914 -0.086 0.000 2.823 20 V HA 0.603 4.735 4.120 0.020 0.000 0.312 20 V C -2.766 172.933 176.094 -0.659 0.000 1.072 20 V CA -2.969 59.172 62.300 -0.265 0.000 0.937 20 V CB 1.923 33.703 31.823 -0.072 0.000 1.013 20 V HN 0.239 nan 8.190 nan 0.000 0.430 21 P HA 0.113 nan 4.420 nan 0.000 0.271 21 P C 0.904 178.054 177.300 -0.249 0.000 1.238 21 P CA 0.362 62.961 63.100 -0.836 0.000 0.794 21 P CB 0.430 31.573 31.700 -0.928 0.000 0.959 22 E N 2.233 122.358 120.200 -0.124 0.000 2.147 22 E HA -0.326 4.036 4.350 0.020 0.000 0.199 22 E C 1.624 178.160 176.600 -0.106 0.000 1.005 22 E CA 1.391 57.784 56.400 -0.011 0.000 0.810 22 E CB -0.530 29.129 29.700 -0.067 0.000 0.736 22 E HN 0.401 nan 8.360 nan 0.000 0.460 23 R N 0.202 120.516 120.500 -0.311 0.000 2.096 23 R HA -0.133 4.219 4.340 0.020 0.000 0.235 23 R C 0.257 176.308 176.300 -0.415 0.000 1.127 23 R CA 1.022 56.856 56.100 -0.442 0.000 0.968 23 R CB -0.770 29.132 30.300 -0.663 0.000 0.861 23 R HN 0.159 nan 8.270 nan 0.000 0.440 24 Y N 3.362 123.621 120.300 -0.070 0.000 2.620 24 Y HA 0.164 4.725 4.550 0.019 0.000 0.352 24 Y C 0.068 176.042 175.900 0.123 0.000 1.140 24 Y CA -0.547 57.549 58.100 -0.005 0.000 1.529 24 Y CB 0.096 38.527 38.460 -0.048 0.000 1.321 24 Y HN 0.101 nan 8.280 nan 0.000 0.501 25 Q N 2.383 122.314 119.800 0.218 0.000 2.235 25 Q HA 0.306 4.657 4.340 0.020 0.000 0.256 25 Q C -0.225 175.910 176.000 0.226 0.000 0.951 25 Q CA -0.988 54.936 55.803 0.203 0.000 0.890 25 Q CB 1.512 30.341 28.738 0.152 0.000 1.279 25 Q HN 0.603 nan 8.270 nan 0.000 0.444 26 N N 0.817 119.613 118.700 0.159 0.000 3.923 26 N HA -0.158 4.594 4.740 0.020 0.000 0.306 26 N C -1.482 174.082 175.510 0.089 0.000 2.133 26 N CA 0.517 53.629 53.050 0.104 0.000 2.838 26 N CB -0.129 38.409 38.487 0.086 0.000 0.433 26 N HN 0.422 nan 8.380 nan 0.000 0.727 27 L N 1.073 122.312 121.223 0.025 0.000 2.333 27 L HA 0.755 5.107 4.340 0.020 0.000 0.263 27 L C 0.321 177.129 176.870 -0.104 0.000 1.014 27 L CA -0.395 54.409 54.840 -0.061 0.000 0.820 27 L CB 2.033 44.006 42.059 -0.143 0.000 1.352 27 L HN 0.628 nan 8.230 nan 0.000 0.421 28 S N 1.325 116.933 115.700 -0.152 0.000 2.586 28 S HA 0.443 4.924 4.470 0.020 0.000 0.296 28 S C -2.832 171.689 174.600 -0.132 0.000 1.120 28 S CA -0.518 57.604 58.200 -0.129 0.000 0.927 28 S CB 1.952 65.113 63.200 -0.066 0.000 1.114 28 S HN 0.281 nan 8.310 nan 0.000 0.453 29 P HA 0.139 nan 4.420 nan 0.000 0.269 29 P C 0.942 178.224 177.300 -0.030 0.000 1.263 29 P CA -0.342 62.718 63.100 -0.068 0.000 0.813 29 P CB 0.371 32.048 31.700 -0.039 0.000 0.868 30 V N 1.782 121.686 119.914 -0.017 0.000 2.788 30 V HA 0.379 4.511 4.120 0.020 0.000 0.251 30 V C 0.982 177.076 176.094 -0.001 0.000 1.068 30 V CA 1.170 63.465 62.300 -0.007 0.000 1.090 30 V CB -1.087 30.734 31.823 -0.003 0.000 0.710 30 V HN 0.616 nan 8.190 nan 0.000 0.467 31 G N -0.903 107.900 108.800 0.005 0.000 2.325 31 G HA2 0.367 4.338 3.960 0.020 0.000 0.295 31 G HA3 0.367 4.338 3.960 0.020 0.000 0.295 31 G C -1.294 173.609 174.900 0.005 0.000 1.274 31 G CA -0.105 44.996 45.100 0.001 0.000 0.857 31 G HN 0.063 nan 8.290 nan 0.000 0.499 32 S N 0.226 115.921 115.700 -0.009 0.000 2.409 32 S HA 0.598 5.079 4.470 0.020 0.000 0.308 32 S C 0.559 175.136 174.600 -0.039 0.000 1.080 32 S CA 0.153 58.343 58.200 -0.017 0.000 1.081 32 S CB 0.690 63.876 63.200 -0.024 0.000 1.009 32 S HN 1.107 nan 8.310 nan 0.000 0.502 33 G N 1.858 110.636 108.800 -0.038 0.000 2.389 33 G HA2 0.599 4.571 3.960 0.020 0.000 0.317 33 G HA3 0.599 4.571 3.960 0.020 0.000 0.317 33 G C -0.088 174.740 174.900 -0.121 0.000 1.137 33 G CA -0.886 44.170 45.100 -0.073 0.000 0.870 33 G HN 0.851 nan 8.290 nan 0.000 0.496 34 A N 1.587 124.281 122.820 -0.211 0.000 2.548 34 A HA 0.452 4.784 4.320 0.020 0.000 0.247 34 A C -0.398 176.972 177.584 -0.356 0.000 1.067 34 A CA 0.030 51.831 52.037 -0.393 0.000 0.757 34 A CB -0.715 17.937 19.000 -0.579 0.000 0.996 34 A HN 1.353 nan 8.150 nan 0.000 0.504 35 Y N -0.167 120.052 120.300 -0.134 0.000 2.798 35 Y HA 0.013 4.574 4.550 0.019 0.000 0.088 35 Y C 1.179 176.981 175.900 -0.164 0.000 1.901 35 Y CA 1.490 59.486 58.100 -0.172 0.000 1.157 35 Y CB -1.632 36.675 38.460 -0.256 0.000 1.804 35 Y HN 2.616 nan 8.280 nan 0.000 0.304 36 G N 0.025 108.830 108.800 0.009 0.000 2.660 36 G HA2 0.122 4.094 3.960 0.020 0.000 0.215 36 G HA3 0.122 4.094 3.960 0.020 0.000 0.215 36 G C -0.434 174.449 174.900 -0.029 0.000 1.345 36 G CA -0.415 44.648 45.100 -0.063 0.000 0.877 36 G HN 1.185 nan 8.290 nan 0.000 0.549 37 S N -1.414 114.280 115.700 -0.010 0.000 2.501 37 S HA 0.714 5.196 4.470 0.020 0.000 0.301 37 S C 0.239 174.999 174.600 0.266 0.000 1.096 37 S CA -0.085 58.202 58.200 0.145 0.000 1.063 37 S CB 1.408 64.777 63.200 0.282 0.000 1.042 37 S HN 1.306 nan 8.310 nan 0.000 0.494 38 V N 2.802 122.856 119.914 0.232 0.000 2.612 38 V HA 0.589 4.720 4.120 0.020 0.000 0.301 38 V C -0.135 176.078 176.094 0.199 0.000 1.046 38 V CA -0.723 61.715 62.300 0.230 0.000 0.946 38 V CB 1.379 33.253 31.823 0.085 0.000 1.003 38 V HN 0.949 nan 8.190 nan 0.000 0.459 39 C N 2.681 122.068 119.300 0.145 0.000 2.547 39 C HA 0.793 5.265 4.460 0.020 0.000 0.313 39 C C 0.530 175.511 174.990 -0.015 0.000 1.191 39 C CA -0.753 58.220 59.018 -0.075 0.000 1.474 39 C CB 1.205 28.688 27.740 -0.428 0.000 2.081 39 C HN 1.053 nan 8.230 nan 0.000 0.476 40 A N 2.702 125.504 122.820 -0.029 0.000 2.354 40 A HA 0.751 5.083 4.320 0.020 0.000 0.281 40 A C 0.042 177.644 177.584 0.030 0.000 1.174 40 A CA 0.119 52.164 52.037 0.013 0.000 0.828 40 A CB 0.179 19.185 19.000 0.010 0.000 1.099 40 A HN 1.394 nan 8.150 nan 0.000 0.516 41 A N 2.032 124.899 122.820 0.078 0.000 2.469 41 A HA 0.764 5.096 4.320 0.020 0.000 0.299 41 A C -1.232 176.493 177.584 0.235 0.000 1.098 41 A CA -0.476 51.645 52.037 0.140 0.000 0.737 41 A CB 1.053 20.128 19.000 0.124 0.000 1.312 41 A HN 1.328 nan 8.150 nan 0.000 0.414 42 F N 1.763 121.773 119.950 0.099 0.000 2.375 42 F HA 0.451 4.990 4.527 0.020 0.000 0.361 42 F C 0.007 175.874 175.800 0.112 0.000 1.117 42 F CA -0.838 57.213 58.000 0.086 0.000 1.037 42 F CB 0.815 39.843 39.000 0.048 0.000 1.192 42 F HN 0.646 nan 8.300 nan 0.000 0.452 43 D N 2.424 122.653 120.400 -0.285 0.000 2.384 43 D HA 0.181 4.833 4.640 0.020 0.000 0.244 43 D C 0.895 176.843 176.300 -0.587 0.000 1.251 43 D CA 0.779 54.607 54.000 -0.287 0.000 0.961 43 D CB 1.633 42.354 40.800 -0.130 0.000 1.116 43 D HN 0.701 nan 8.370 nan 0.000 0.484 44 T N -2.141 112.171 114.554 -0.404 0.000 3.321 44 T HA 0.076 4.438 4.350 0.020 0.000 0.251 44 T C 1.592 176.152 174.700 -0.234 0.000 0.999 44 T CA -0.162 61.738 62.100 -0.335 0.000 1.186 44 T CB -0.365 68.346 68.868 -0.262 0.000 1.163 44 T HN 0.296 nan 8.240 nan 0.000 0.399 45 K N 1.805 122.075 120.400 -0.216 0.000 2.442 45 K HA -0.100 4.232 4.320 0.020 0.000 0.200 45 K C 1.436 177.970 176.600 -0.111 0.000 1.045 45 K CA 1.773 57.969 56.287 -0.151 0.000 0.937 45 K CB -0.121 32.287 32.500 -0.152 0.000 0.757 45 K HN 0.754 nan 8.250 nan 0.000 0.474 46 T N -5.428 109.052 114.554 -0.122 0.000 3.048 46 T HA 0.161 4.523 4.350 0.020 0.000 0.254 46 T C 0.896 175.532 174.700 -0.106 0.000 0.942 46 T CA 0.227 62.277 62.100 -0.083 0.000 0.931 46 T CB 0.559 69.394 68.868 -0.054 0.000 1.220 46 T HN 0.123 nan 8.240 nan 0.000 0.503 47 G N 1.977 110.652 108.800 -0.208 0.000 2.351 47 G HA2 -0.141 3.830 3.960 0.020 0.000 0.297 47 G HA3 -0.141 3.830 3.960 0.020 0.000 0.297 47 G C -0.307 174.460 174.900 -0.221 0.000 1.054 47 G CA 0.382 45.279 45.100 -0.337 0.000 1.123 47 G HN 0.621 nan 8.290 nan 0.000 0.512 48 L N -0.905 120.211 121.223 -0.179 0.000 2.267 48 L HA 0.783 5.135 4.340 0.020 0.000 0.264 48 L C 0.689 177.651 176.870 0.153 0.000 1.021 48 L CA -1.400 53.467 54.840 0.046 0.000 0.861 48 L CB 1.042 43.135 42.059 0.056 0.000 1.443 48 L HN 0.022 nan 8.230 nan 0.000 0.475 49 R N 1.449 122.087 120.500 0.230 0.000 2.278 49 R HA 0.375 4.727 4.340 0.020 0.000 0.322 49 R C -0.843 175.548 176.300 0.151 0.000 1.058 49 R CA -0.317 55.927 56.100 0.241 0.000 0.991 49 R CB 0.796 31.227 30.300 0.218 0.000 1.140 49 R HN 0.449 nan 8.270 nan 0.000 0.518 50 V N -0.494 119.487 119.914 0.111 0.000 3.234 50 V HA 0.915 5.047 4.120 0.020 0.000 0.317 50 V C 0.066 176.194 176.094 0.057 0.000 1.081 50 V CA -1.058 61.275 62.300 0.055 0.000 1.037 50 V CB 1.830 33.657 31.823 0.008 0.000 1.148 50 V HN 0.609 nan 8.190 nan 0.000 0.453 51 A N 1.668 124.510 122.820 0.036 0.000 2.318 51 A HA 0.813 5.144 4.320 0.020 0.000 0.317 51 A C -0.741 176.857 177.584 0.024 0.000 1.159 51 A CA -0.590 51.469 52.037 0.036 0.000 0.799 51 A CB 1.398 20.420 19.000 0.037 0.000 1.194 51 A HN 1.382 nan 8.150 nan 0.000 0.479 52 V N 2.507 122.461 119.914 0.066 0.000 2.444 52 V HA 0.455 4.587 4.120 0.020 0.000 0.294 52 V C 0.024 176.240 176.094 0.204 0.000 1.022 52 V CA -0.760 61.609 62.300 0.116 0.000 0.850 52 V CB 1.499 33.432 31.823 0.183 0.000 0.992 52 V HN 0.870 nan 8.190 nan 0.000 0.426 53 K N 4.100 124.544 120.400 0.073 0.000 2.265 53 K HA 0.429 4.761 4.320 0.020 0.000 0.267 53 K C -0.534 175.952 176.600 -0.189 0.000 0.994 53 K CA -0.654 55.631 56.287 -0.003 0.000 0.860 53 K CB 1.249 33.705 32.500 -0.073 0.000 1.099 53 K HN 0.704 nan 8.250 nan 0.000 0.448 54 K N 6.357 126.526 120.400 -0.385 0.000 2.234 54 K HA 0.242 4.574 4.320 0.020 0.000 0.277 54 K C -0.393 175.848 176.600 -0.598 0.000 1.038 54 K CA -0.537 55.205 56.287 -0.909 0.000 0.888 54 K CB 0.605 32.182 32.500 -1.538 0.000 1.091 54 K HN 0.566 nan 8.250 nan 0.000 0.467 55 L N 2.669 123.554 121.223 -0.563 0.000 2.426 55 L HA 0.111 4.463 4.340 0.020 0.000 0.271 55 L C 0.401 177.060 176.870 -0.351 0.000 1.169 55 L CA -0.297 54.316 54.840 -0.378 0.000 0.836 55 L CB 1.282 43.117 42.059 -0.373 0.000 1.112 55 L HN 0.609 nan 8.230 nan 0.000 0.465 56 S N 2.547 118.124 115.700 -0.204 0.000 2.422 56 S HA 0.197 4.679 4.470 0.020 0.000 0.283 56 S C 0.276 174.814 174.600 -0.103 0.000 1.163 56 S CA -0.487 57.634 58.200 -0.132 0.000 1.054 56 S CB 0.103 63.292 63.200 -0.018 0.000 0.967 56 S HN 0.571 nan 8.310 nan 0.000 0.499 57 R N 1.903 122.289 120.500 -0.190 0.000 3.225 57 R HA -0.147 4.204 4.340 0.020 0.000 0.245 57 R C -1.935 174.223 176.300 -0.237 0.000 0.928 57 R CA 0.421 56.393 56.100 -0.214 0.000 0.632 57 R CB -1.615 28.532 30.300 -0.254 0.000 1.038 57 R HN 0.503 nan 8.270 nan 0.000 0.461 58 P HA -0.207 nan 4.420 nan 0.000 0.221 58 P C 0.329 177.102 177.300 -0.878 0.000 1.141 58 P CA 1.564 64.218 63.100 -0.743 0.000 0.794 58 P CB 0.028 31.032 31.700 -1.160 0.000 0.764 59 F N -2.307 117.582 119.950 -0.101 0.000 2.781 59 F HA 0.342 4.880 4.527 0.019 0.000 0.322 59 F C 2.245 177.997 175.800 -0.080 0.000 1.108 59 F CA -0.445 57.510 58.000 -0.077 0.000 1.179 59 F CB -0.766 38.172 39.000 -0.103 0.000 1.072 59 F HN -0.209 nan 8.300 nan 0.000 0.545 60 Q N 1.255 121.033 119.800 -0.038 0.000 2.364 60 Q HA -0.054 4.297 4.340 0.020 0.000 0.209 60 Q C 0.460 176.411 176.000 -0.082 0.000 0.977 60 Q CA 1.069 56.817 55.803 -0.092 0.000 0.885 60 Q CB 0.252 28.865 28.738 -0.210 0.000 0.941 60 Q HN 0.442 nan 8.270 nan 0.000 0.464 61 S N -2.747 112.920 115.700 -0.054 0.000 2.638 61 S HA 0.303 4.785 4.470 0.020 0.000 0.274 61 S C 0.367 174.992 174.600 0.042 0.000 1.157 61 S CA -0.908 57.279 58.200 -0.021 0.000 0.826 61 S CB 0.423 63.580 63.200 -0.073 0.000 1.139 61 S HN 0.145 nan 8.310 nan 0.000 0.474 62 I N 0.874 121.475 120.570 0.052 0.000 2.439 62 I HA -0.082 4.100 4.170 0.020 0.000 0.251 62 I C 1.564 177.678 176.117 -0.006 0.000 1.139 62 I CA 0.828 62.175 61.300 0.079 0.000 1.438 62 I CB -0.108 37.962 38.000 0.117 0.000 1.085 62 I HN 0.624 nan 8.210 nan 0.000 0.427 63 I N -0.123 120.446 120.570 -0.002 0.000 2.110 63 I HA -0.321 3.861 4.170 0.020 0.000 0.236 63 I C 2.454 178.500 176.117 -0.120 0.000 1.068 63 I CA 1.810 63.085 61.300 -0.042 0.000 1.333 63 I CB -1.918 36.094 38.000 0.020 0.000 1.054 63 I HN 0.335 nan 8.210 nan 0.000 0.402 64 H N 0.863 119.795 119.070 -0.230 0.000 2.353 64 H HA -0.171 4.397 4.556 0.020 0.000 0.298 64 H C 2.275 177.415 175.328 -0.313 0.000 1.103 64 H CA 1.658 57.514 56.048 -0.319 0.000 1.293 64 H CB 0.170 29.751 29.762 -0.302 0.000 1.372 64 H HN 0.386 nan 8.280 nan 0.000 0.501 65 A N 1.104 123.873 122.820 -0.084 0.000 1.902 65 A HA -0.167 4.165 4.320 0.020 0.000 0.217 65 A C 2.289 179.635 177.584 -0.396 0.000 1.181 65 A CA 1.503 53.514 52.037 -0.044 0.000 0.623 65 A CB -0.351 18.764 19.000 0.191 0.000 0.818 65 A HN 0.270 nan 8.150 nan 0.000 0.443 66 K N -0.056 119.924 120.400 -0.699 0.000 2.288 66 K HA -0.114 4.218 4.320 0.020 0.000 0.201 66 K C 2.141 178.477 176.600 -0.440 0.000 1.048 66 K CA 1.154 56.836 56.287 -1.007 0.000 0.956 66 K CB -0.065 31.985 32.500 -0.750 0.000 0.746 66 K HN 0.670 nan 8.250 nan 0.000 0.461 67 R N -1.063 119.228 120.500 -0.348 0.000 2.223 67 R HA 0.058 4.409 4.340 0.020 0.000 0.198 67 R C 1.492 177.639 176.300 -0.255 0.000 0.984 67 R CA 0.884 56.803 56.100 -0.301 0.000 1.018 67 R CB -0.342 29.680 30.300 -0.463 0.000 0.945 67 R HN -0.080 nan 8.270 nan 0.000 0.479 68 T N 1.098 115.494 114.554 -0.263 0.000 2.668 68 T HA -0.186 4.176 4.350 0.020 0.000 0.262 68 T C 1.434 176.114 174.700 -0.032 0.000 1.045 68 T CA 1.523 63.507 62.100 -0.193 0.000 1.152 68 T CB -0.537 68.160 68.868 -0.284 0.000 0.864 68 T HN 0.293 nan 8.240 nan 0.000 0.419 69 Y N 2.359 122.604 120.300 -0.091 0.000 2.114 69 Y HA -0.207 4.353 4.550 0.017 0.000 0.282 69 Y C 2.719 178.537 175.900 -0.137 0.000 1.165 69 Y CA 1.639 59.702 58.100 -0.061 0.000 1.148 69 Y CB -0.288 38.161 38.460 -0.019 0.000 0.972 69 Y HN -0.024 nan 8.280 nan 0.000 0.504 70 R N 0.330 120.800 120.500 -0.051 0.000 2.122 70 R HA -0.299 4.053 4.340 0.020 0.000 0.236 70 R C 2.380 178.691 176.300 0.018 0.000 1.129 70 R CA 2.361 58.528 56.100 0.113 0.000 0.925 70 R CB -0.582 29.845 30.300 0.211 0.000 0.850 70 R HN 0.579 nan 8.270 nan 0.000 0.431 71 E N 0.050 120.233 120.200 -0.028 0.000 2.012 71 E HA -0.248 4.114 4.350 0.020 0.000 0.197 71 E C 2.026 178.573 176.600 -0.089 0.000 1.007 71 E CA 1.577 57.938 56.400 -0.065 0.000 0.816 71 E CB -0.271 29.383 29.700 -0.078 0.000 0.762 71 E HN 0.245 nan 8.360 nan 0.000 0.451 72 L N 1.231 122.386 121.223 -0.113 0.000 2.151 72 L HA -0.239 4.113 4.340 0.020 0.000 0.215 72 L C 2.125 178.927 176.870 -0.114 0.000 1.084 72 L CA 1.798 56.566 54.840 -0.119 0.000 0.764 72 L CB -0.293 41.713 42.059 -0.089 0.000 0.891 72 L HN 0.114 nan 8.230 nan 0.000 0.435 73 R N -1.172 119.236 120.500 -0.154 0.000 2.127 73 R HA 0.090 4.442 4.340 0.020 0.000 0.217 73 R C 2.216 178.622 176.300 0.176 0.000 1.074 73 R CA 1.024 57.089 56.100 -0.058 0.000 0.991 73 R CB -0.408 29.722 30.300 -0.282 0.000 0.895 73 R HN 0.412 nan 8.270 nan 0.000 0.450 74 L N 0.484 121.773 121.223 0.109 0.000 2.027 74 L HA -0.116 4.236 4.340 0.020 0.000 0.206 74 L C 2.160 179.109 176.870 0.132 0.000 1.074 74 L CA 1.176 56.048 54.840 0.053 0.000 0.745 74 L CB -0.385 41.708 42.059 0.057 0.000 0.898 74 L HN 0.052 nan 8.230 nan 0.000 0.433 75 L N -0.883 120.386 121.223 0.077 0.000 2.395 75 L HA -0.104 4.247 4.340 0.020 0.000 0.218 75 L C 2.063 178.991 176.870 0.097 0.000 1.130 75 L CA 0.921 55.807 54.840 0.076 0.000 0.826 75 L CB -0.395 41.645 42.059 -0.032 0.000 0.941 75 L HN 0.105 nan 8.230 nan 0.000 0.451 76 K N -1.414 119.056 120.400 0.117 0.000 2.444 76 K HA -0.027 4.305 4.320 0.020 0.000 0.193 76 K C 1.236 177.975 176.600 0.231 0.000 1.024 76 K CA 0.265 56.649 56.287 0.163 0.000 1.077 76 K CB 0.184 32.768 32.500 0.140 0.000 0.833 76 K HN 0.278 nan 8.250 nan 0.000 0.517 77 H N -1.096 118.064 119.070 0.151 0.000 2.926 77 H HA 0.215 4.780 4.556 0.014 0.000 0.249 77 H C -0.095 175.358 175.328 0.207 0.000 0.963 77 H CA -0.091 56.062 56.048 0.175 0.000 1.158 77 H CB 0.643 30.509 29.762 0.173 0.000 1.445 77 H HN -0.082 nan 8.280 nan 0.000 0.452 78 M N 2.340 122.112 119.600 0.287 0.000 3.070 78 M HA 0.134 4.626 4.480 0.020 0.000 0.275 78 M C -0.668 175.676 176.300 0.073 0.000 1.510 78 M CA 0.240 55.708 55.300 0.280 0.000 1.608 78 M CB -0.749 32.016 32.600 0.275 0.000 1.266 78 M HN 0.055 nan 8.290 nan 0.000 0.514 79 K N 2.054 122.468 120.400 0.023 0.000 2.385 79 K HA 0.292 4.624 4.320 0.020 0.000 0.229 79 K C -0.543 175.860 176.600 -0.327 0.000 1.089 79 K CA -0.175 56.063 56.287 -0.082 0.000 1.060 79 K CB 0.498 33.009 32.500 0.018 0.000 1.698 79 K HN 0.373 nan 8.250 nan 0.000 0.469 80 H N 0.886 119.605 119.070 -0.585 0.000 3.042 80 H HA 0.080 4.647 4.556 0.019 0.000 0.345 80 H C 0.051 175.178 175.328 -0.336 0.000 1.052 80 H CA -0.253 55.427 56.048 -0.613 0.000 1.311 80 H CB 1.238 30.294 29.762 -1.177 0.000 1.810 80 H HN 0.407 nan 8.280 nan 0.000 0.505 81 E N 2.747 122.636 120.200 -0.520 0.000 2.113 81 E HA -0.299 4.063 4.350 0.020 0.000 0.210 81 E C 0.462 176.963 176.600 -0.164 0.000 1.040 81 E CA 2.514 58.731 56.400 -0.305 0.000 0.847 81 E CB -0.052 29.461 29.700 -0.311 0.000 0.755 81 E HN 0.626 nan 8.360 nan 0.000 0.459 82 N N -0.081 118.570 118.700 -0.082 0.000 2.313 82 N HA 0.117 4.869 4.740 0.020 0.000 0.207 82 N C -1.236 174.272 175.510 -0.005 0.000 1.141 82 N CA -0.077 52.954 53.050 -0.033 0.000 0.830 82 N CB 0.914 39.363 38.487 -0.063 0.000 1.008 82 N HN -0.111 nan 8.380 nan 0.000 0.481 83 V N 1.256 121.174 119.914 0.005 0.000 2.531 83 V HA 0.246 4.377 4.120 0.020 0.000 0.301 83 V C 0.064 176.222 176.094 0.108 0.000 1.034 83 V CA -1.015 61.274 62.300 -0.018 0.000 0.865 83 V CB 2.095 33.794 31.823 -0.205 0.000 0.995 83 V HN 0.164 nan 8.190 nan 0.000 0.424 84 I N 4.064 124.819 120.570 0.310 0.000 2.741 84 I HA 0.104 4.286 4.170 0.020 0.000 0.288 84 I C 1.136 177.380 176.117 0.211 0.000 1.192 84 I CA 1.144 62.587 61.300 0.238 0.000 1.426 84 I CB 0.576 38.667 38.000 0.152 0.000 1.367 84 I HN 0.813 nan 8.210 nan 0.000 0.563 85 G N 7.318 116.200 108.800 0.137 0.000 2.557 85 G HA2 0.522 4.494 3.960 0.020 0.000 0.302 85 G HA3 0.522 4.494 3.960 0.020 0.000 0.302 85 G C -0.897 174.059 174.900 0.092 0.000 1.311 85 G CA -0.611 44.563 45.100 0.124 0.000 1.030 85 G HN 0.498 nan 8.290 nan 0.000 0.509 86 L N 1.169 122.444 121.223 0.086 0.000 2.343 86 L HA 0.403 4.755 4.340 0.020 0.000 0.278 86 L C 0.449 177.379 176.870 0.100 0.000 0.996 86 L CA -0.529 54.319 54.840 0.013 0.000 0.831 86 L CB 1.657 43.654 42.059 -0.104 0.000 1.232 86 L HN 0.549 nan 8.230 nan 0.000 0.413 87 L N 2.682 123.955 121.223 0.084 0.000 2.202 87 L HA 0.175 4.526 4.340 0.020 0.000 0.205 87 L C 0.035 177.085 176.870 0.300 0.000 1.083 87 L CA 0.721 55.657 54.840 0.160 0.000 0.790 87 L CB 0.194 42.270 42.059 0.028 0.000 0.942 87 L HN 0.597 nan 8.230 nan 0.000 0.452 88 D N -1.944 118.543 120.400 0.145 0.000 2.663 88 D HA 0.339 4.991 4.640 0.020 0.000 0.233 88 D C -1.599 174.688 176.300 -0.021 0.000 1.240 88 D CA -0.180 53.959 54.000 0.231 0.000 0.774 88 D CB 2.830 43.880 40.800 0.416 0.000 1.443 88 D HN -0.304 nan 8.370 nan 0.000 0.441 89 V N 3.994 123.917 119.914 0.015 0.000 2.567 89 V HA 0.760 4.891 4.120 0.020 0.000 0.298 89 V C -1.414 174.850 176.094 0.284 0.000 1.047 89 V CA -0.489 61.813 62.300 0.004 0.000 0.880 89 V CB 0.748 32.446 31.823 -0.208 0.000 1.009 89 V HN 0.476 nan 8.190 nan 0.000 0.429 90 F N 3.196 123.257 119.950 0.185 0.000 2.629 90 F HA 0.940 5.479 4.527 0.019 0.000 0.316 90 F C -0.572 175.462 175.800 0.390 0.000 1.081 90 F CA -0.737 57.422 58.000 0.265 0.000 0.954 90 F CB 2.165 41.302 39.000 0.229 0.000 1.337 90 F HN 0.405 nan 8.300 nan 0.000 0.474 91 T N 1.089 116.038 114.554 0.659 0.000 2.916 91 T HA 0.465 4.827 4.350 0.020 0.000 0.305 91 T C -2.383 172.598 174.700 0.468 0.000 1.119 91 T CA -1.729 60.724 62.100 0.588 0.000 1.008 91 T CB 1.974 71.242 68.868 0.666 0.000 1.129 91 T HN 0.579 nan 8.240 nan 0.000 0.480 92 P HA 0.235 nan 4.420 nan 0.000 0.241 92 P C 0.295 177.478 177.300 -0.196 0.000 1.191 92 P CA -0.047 62.815 63.100 -0.398 0.000 0.771 92 P CB -0.221 31.310 31.700 -0.281 0.000 0.929 93 A N 1.074 123.953 122.820 0.098 0.000 2.546 93 A HA 0.036 4.368 4.320 0.020 0.000 0.243 93 A C 1.492 179.151 177.584 0.125 0.000 1.063 93 A CA 0.118 52.248 52.037 0.156 0.000 0.757 93 A CB 0.107 19.321 19.000 0.357 0.000 0.991 93 A HN -0.010 nan 8.150 nan 0.000 0.503 94 R N 0.738 121.283 120.500 0.075 0.000 2.189 94 R HA 0.060 4.411 4.340 0.020 0.000 0.203 94 R C 0.700 177.062 176.300 0.102 0.000 1.012 94 R CA 1.279 57.422 56.100 0.070 0.000 1.015 94 R CB -0.023 30.294 30.300 0.029 0.000 0.938 94 R HN 0.927 nan 8.270 nan 0.000 0.472 95 S N -1.259 114.483 115.700 0.071 0.000 2.851 95 S HA 0.193 4.675 4.470 0.020 0.000 0.313 95 S C 0.511 174.926 174.600 -0.308 0.000 1.163 95 S CA -0.840 57.363 58.200 0.006 0.000 0.850 95 S CB 0.866 64.049 63.200 -0.029 0.000 1.245 95 S HN 0.009 nan 8.310 nan 0.000 0.558 96 L N 0.367 121.247 121.223 -0.571 0.000 2.209 96 L HA 0.454 4.806 4.340 0.020 0.000 0.207 96 L C 1.130 177.773 176.870 -0.377 0.000 1.094 96 L CA 1.700 55.979 54.840 -0.934 0.000 0.790 96 L CB -0.940 40.699 42.059 -0.700 0.000 0.932 96 L HN 0.732 nan 8.230 nan 0.000 0.447 97 E N -0.010 120.059 120.200 -0.218 0.000 2.296 97 E HA 0.067 4.429 4.350 0.020 0.000 0.196 97 E C 0.937 177.482 176.600 -0.091 0.000 1.143 97 E CA 0.197 56.520 56.400 -0.129 0.000 1.145 97 E CB 0.174 29.819 29.700 -0.091 0.000 1.215 97 E HN 0.640 nan 8.360 nan 0.000 0.447 98 E N -0.838 119.310 120.200 -0.086 0.000 3.293 98 E HA 0.077 4.439 4.350 0.020 0.000 0.218 98 E C -0.193 176.406 176.600 -0.002 0.000 1.112 98 E CA -0.330 56.050 56.400 -0.033 0.000 1.642 98 E CB 0.093 29.789 29.700 -0.007 0.000 1.630 98 E HN 0.214 nan 8.360 nan 0.000 0.820 99 F N 3.428 123.275 119.950 -0.171 0.000 2.355 99 F HA -0.064 4.475 4.527 0.020 0.000 0.365 99 F C 0.202 175.940 175.800 -0.104 0.000 1.075 99 F CA 0.940 58.871 58.000 -0.115 0.000 0.959 99 F CB -0.033 38.820 39.000 -0.244 0.000 0.913 99 F HN 0.065 nan 8.300 nan 0.000 0.539 100 N N 2.948 121.506 118.700 -0.237 0.000 2.082 100 N HA 0.030 4.781 4.740 0.020 0.000 0.228 100 N C -0.962 174.538 175.510 -0.017 0.000 1.341 100 N CA -0.118 52.879 53.050 -0.089 0.000 0.873 100 N CB 0.429 38.894 38.487 -0.036 0.000 1.137 100 N HN 0.453 nan 8.380 nan 0.000 0.505 101 D N 0.573 120.927 120.400 -0.077 0.000 2.457 101 D HA 0.524 5.176 4.640 0.020 0.000 0.240 101 D C -0.683 175.599 176.300 -0.031 0.000 1.041 101 D CA -0.339 53.607 54.000 -0.089 0.000 0.861 101 D CB 3.053 43.890 40.800 0.062 0.000 1.394 101 D HN -0.310 nan 8.370 nan 0.000 0.473 102 V N 2.356 122.149 119.914 -0.203 0.000 2.851 102 V HA 0.444 4.575 4.120 0.020 0.000 0.307 102 V C -1.469 174.389 176.094 -0.393 0.000 1.129 102 V CA -0.745 61.503 62.300 -0.088 0.000 0.932 102 V CB 1.812 33.593 31.823 -0.070 0.000 1.024 102 V HN 0.443 nan 8.190 nan 0.000 0.426 103 Y N 4.170 124.227 120.300 -0.405 0.000 2.421 103 Y HA 0.788 5.349 4.550 0.019 0.000 0.339 103 Y C -0.532 175.046 175.900 -0.537 0.000 0.996 103 Y CA -0.758 56.966 58.100 -0.626 0.000 1.046 103 Y CB 1.992 39.702 38.460 -1.250 0.000 1.226 103 Y HN 0.464 nan 8.280 nan 0.000 0.445 104 L N 3.796 124.899 121.223 -0.201 0.000 2.346 104 L HA 0.920 5.271 4.340 0.020 0.000 0.274 104 L C -0.817 175.997 176.870 -0.093 0.000 1.007 104 L CA -0.996 53.756 54.840 -0.148 0.000 0.818 104 L CB 1.829 43.802 42.059 -0.143 0.000 1.284 104 L HN 0.305 nan 8.230 nan 0.000 0.424 105 V N -0.002 119.877 119.914 -0.059 0.000 2.823 105 V HA 0.909 5.041 4.120 0.020 0.000 0.312 105 V C -0.271 175.809 176.094 -0.024 0.000 1.072 105 V CA -0.464 61.816 62.300 -0.034 0.000 0.937 105 V CB 1.947 33.749 31.823 -0.034 0.000 1.013 105 V HN 0.852 nan 8.190 nan 0.000 0.430 106 T N 0.354 114.898 114.554 -0.018 0.000 2.827 106 T HA 0.335 4.697 4.350 0.020 0.000 0.328 106 T C -0.854 173.858 174.700 0.020 0.000 1.598 106 T CA -0.591 61.515 62.100 0.009 0.000 1.043 106 T CB 1.130 70.034 68.868 0.060 0.000 1.447 106 T HN 0.844 nan 8.240 nan 0.000 0.491 107 H N 1.288 120.385 119.070 0.045 0.000 3.058 107 H HA 0.152 4.719 4.556 0.019 0.000 0.347 107 H C -0.011 175.341 175.328 0.040 0.000 1.087 107 H CA 0.273 56.350 56.048 0.048 0.000 1.375 107 H CB 0.497 30.284 29.762 0.043 0.000 1.312 107 H HN 0.342 nan 8.280 nan 0.000 0.607 108 L N 3.197 124.522 121.223 0.170 0.000 2.295 108 L HA 0.175 4.527 4.340 0.020 0.000 0.285 108 L C -0.005 176.922 176.870 0.095 0.000 1.035 108 L CA -0.430 54.474 54.840 0.106 0.000 0.806 108 L CB 0.945 43.054 42.059 0.084 0.000 1.214 108 L HN 0.486 nan 8.230 nan 0.000 0.426 109 M N 2.296 121.932 119.600 0.060 0.000 2.082 109 M HA 0.354 4.846 4.480 0.020 0.000 0.218 109 M C 1.375 177.693 176.300 0.030 0.000 1.175 109 M CA 0.168 55.490 55.300 0.037 0.000 0.985 109 M CB -0.177 32.432 32.600 0.015 0.000 1.250 109 M HN 0.688 nan 8.290 nan 0.000 0.547 110 G N -0.246 108.564 108.800 0.017 0.000 2.395 110 G HA2 0.371 4.343 3.960 0.020 0.000 0.214 110 G HA3 0.371 4.343 3.960 0.020 0.000 0.214 110 G C 0.168 175.073 174.900 0.008 0.000 1.177 110 G CA 0.849 45.958 45.100 0.014 0.000 0.794 110 G HN 0.869 nan 8.290 nan 0.000 0.532 111 A N -0.415 122.407 122.820 0.003 0.000 2.566 111 A HA 0.540 4.872 4.320 0.020 0.000 0.290 111 A C -1.879 175.700 177.584 -0.009 0.000 1.071 111 A CA -0.190 51.847 52.037 -0.001 0.000 0.658 111 A CB 0.457 19.456 19.000 -0.001 0.000 1.285 111 A HN 0.312 nan 8.150 nan 0.000 0.427 112 D N -0.244 120.148 120.400 -0.013 0.000 2.253 112 D HA 0.465 5.117 4.640 0.020 0.000 0.249 112 D C 0.602 176.888 176.300 -0.023 0.000 1.049 112 D CA -0.684 53.302 54.000 -0.024 0.000 0.929 112 D CB 0.642 41.423 40.800 -0.030 0.000 1.176 112 D HN 0.210 nan 8.370 nan 0.000 0.437 113 L N 1.370 122.573 121.223 -0.035 0.000 2.357 113 L HA -0.158 4.194 4.340 0.020 0.000 0.220 113 L C 1.798 178.658 176.870 -0.016 0.000 1.123 113 L CA 1.455 56.278 54.840 -0.030 0.000 0.782 113 L CB -1.156 40.872 42.059 -0.051 0.000 0.910 113 L HN 0.635 nan 8.230 nan 0.000 0.442 114 N N -0.988 117.700 118.700 -0.020 0.000 2.251 114 N HA -0.106 4.646 4.740 0.020 0.000 0.181 114 N C 1.593 177.114 175.510 0.017 0.000 1.019 114 N CA 1.104 54.155 53.050 0.002 0.000 0.862 114 N CB -0.031 38.448 38.487 -0.013 0.000 0.992 114 N HN 0.298 nan 8.380 nan 0.000 0.429 115 N N -0.134 118.571 118.700 0.007 0.000 2.457 115 N HA -0.008 4.743 4.740 0.020 0.000 0.180 115 N C 1.028 176.547 175.510 0.015 0.000 1.050 115 N CA 0.269 53.326 53.050 0.012 0.000 0.906 115 N CB 0.309 38.800 38.487 0.006 0.000 0.968 115 N HN 0.285 nan 8.380 nan 0.000 0.445 116 I N 0.447 121.025 120.570 0.013 0.000 2.235 116 I HA -0.140 4.042 4.170 0.020 0.000 0.241 116 I C 2.335 178.471 176.117 0.032 0.000 1.085 116 I CA 0.837 62.148 61.300 0.018 0.000 1.378 116 I CB -1.012 36.995 38.000 0.011 0.000 1.076 116 I HN -0.084 nan 8.210 nan 0.000 0.415 117 V N 1.176 121.112 119.914 0.036 0.000 2.626 117 V HA -0.231 3.901 4.120 0.020 0.000 0.252 117 V C 2.555 178.677 176.094 0.046 0.000 1.067 117 V CA 1.621 63.948 62.300 0.046 0.000 1.081 117 V CB -0.488 31.364 31.823 0.049 0.000 0.686 117 V HN 0.363 nan 8.190 nan 0.000 0.468 118 K N -0.064 120.361 120.400 0.042 0.000 2.147 118 K HA -0.125 4.207 4.320 0.020 0.000 0.205 118 K C 0.551 177.172 176.600 0.035 0.000 1.049 118 K CA 1.612 57.923 56.287 0.041 0.000 0.936 118 K CB -0.142 32.381 32.500 0.038 0.000 0.722 118 K HN 0.695 nan 8.250 nan 0.000 0.446 119 C N 0.736 120.057 119.300 0.034 0.000 3.328 119 C HA 0.512 4.984 4.460 0.020 0.000 0.230 119 C C -0.098 174.916 174.990 0.039 0.000 1.232 119 C CA -1.137 57.901 59.018 0.032 0.000 1.431 119 C CB 0.560 28.316 27.740 0.025 0.000 1.818 119 C HN 0.264 nan 8.230 nan 0.000 0.484 120 Q N 1.132 120.963 119.800 0.051 0.000 2.604 120 Q HA 0.382 4.733 4.340 0.020 0.000 0.352 120 Q C -0.816 175.218 176.000 0.058 0.000 0.841 120 Q CA -0.304 55.528 55.803 0.048 0.000 0.752 120 Q CB 0.251 29.012 28.738 0.039 0.000 3.018 120 Q HN 0.665 nan 8.270 nan 0.000 0.247 121 K N 1.415 121.845 120.400 0.051 0.000 2.249 121 K HA 0.396 4.728 4.320 0.020 0.000 0.280 121 K C -0.739 175.901 176.600 0.066 0.000 1.033 121 K CA -0.079 56.235 56.287 0.045 0.000 0.946 121 K CB 0.262 32.776 32.500 0.024 0.000 1.005 121 K HN 0.209 nan 8.250 nan 0.000 0.469 122 L N 3.243 124.504 121.223 0.063 0.000 2.307 122 L HA 0.213 4.564 4.340 0.020 0.000 0.284 122 L C 0.800 177.544 176.870 -0.209 0.000 1.023 122 L CA -0.542 54.344 54.840 0.077 0.000 0.810 122 L CB 1.547 43.754 42.059 0.248 0.000 1.231 122 L HN 0.770 nan 8.230 nan 0.000 0.423 123 T N -1.917 112.218 114.554 -0.698 0.000 2.680 123 T HA -0.045 4.317 4.350 0.020 0.000 0.314 123 T C 0.777 175.298 174.700 -0.298 0.000 1.045 123 T CA -0.002 61.792 62.100 -0.509 0.000 1.025 123 T CB 0.409 68.988 68.868 -0.481 0.000 1.000 123 T HN 0.716 nan 8.240 nan 0.000 0.535 124 D N -0.898 119.426 120.400 -0.127 0.000 2.378 124 D HA 0.039 4.690 4.640 0.020 0.000 0.227 124 D C 1.256 177.557 176.300 0.001 0.000 1.012 124 D CA 0.495 54.488 54.000 -0.012 0.000 0.905 124 D CB -0.022 40.802 40.800 0.040 0.000 0.895 124 D HN 0.647 nan 8.370 nan 0.000 0.532 125 D N -1.612 118.791 120.400 0.006 0.000 2.394 125 D HA -0.018 4.634 4.640 0.020 0.000 0.226 125 D C 1.542 177.985 176.300 0.238 0.000 0.990 125 D CA 0.726 54.801 54.000 0.126 0.000 0.902 125 D CB 0.098 40.984 40.800 0.144 0.000 1.038 125 D HN 0.386 nan 8.370 nan 0.000 0.499 126 H N -0.362 118.772 119.070 0.107 0.000 2.290 126 H HA -0.078 4.490 4.556 0.020 0.000 0.298 126 H C 2.188 177.590 175.328 0.124 0.000 1.087 126 H CA 1.201 57.324 56.048 0.124 0.000 1.291 126 H CB 0.050 29.866 29.762 0.090 0.000 1.369 126 H HN -0.022 nan 8.280 nan 0.000 0.492 127 V N 1.342 121.381 119.914 0.209 0.000 2.287 127 V HA -0.301 3.831 4.120 0.020 0.000 0.248 127 V C 2.455 178.684 176.094 0.226 0.000 1.053 127 V CA 1.867 64.276 62.300 0.180 0.000 1.027 127 V CB -0.652 31.267 31.823 0.159 0.000 0.646 127 V HN 0.442 nan 8.190 nan 0.000 0.447 128 Q N -1.251 118.651 119.800 0.171 0.000 2.045 128 Q HA -0.246 4.105 4.340 0.020 0.000 0.206 128 Q C 2.213 178.227 176.000 0.023 0.000 0.991 128 Q CA 2.211 58.088 55.803 0.123 0.000 0.851 128 Q CB -0.261 28.496 28.738 0.031 0.000 0.911 128 Q HN 0.617 nan 8.270 nan 0.000 0.418 129 F N 0.682 120.431 119.950 -0.335 0.000 2.234 129 F HA -0.125 4.413 4.527 0.020 0.000 0.299 129 F C 1.708 177.407 175.800 -0.168 0.000 1.087 129 F CA 1.043 58.764 58.000 -0.465 0.000 1.340 129 F CB -0.123 38.731 39.000 -0.243 0.000 1.031 129 F HN 0.004 nan 8.300 nan 0.000 0.500 130 L N -0.904 120.279 121.223 -0.067 0.000 2.068 130 L HA -0.174 4.178 4.340 0.020 0.000 0.204 130 L C 2.379 179.173 176.870 -0.127 0.000 1.076 130 L CA 0.456 55.210 54.840 -0.144 0.000 0.753 130 L CB -0.575 41.460 42.059 -0.040 0.000 0.910 130 L HN -0.016 nan 8.230 nan 0.000 0.439 131 I N -0.748 119.826 120.570 0.007 0.000 2.252 131 I HA -0.302 3.880 4.170 0.020 0.000 0.245 131 I C 2.538 178.527 176.117 -0.213 0.000 1.102 131 I CA 1.562 62.872 61.300 0.016 0.000 1.385 131 I CB -1.236 36.928 38.000 0.273 0.000 1.064 131 I HN 0.234 nan 8.210 nan 0.000 0.414 132 Y N 2.255 122.254 120.300 -0.503 0.000 2.053 132 Y HA -0.321 4.241 4.550 0.020 0.000 0.277 132 Y C 2.840 178.457 175.900 -0.472 0.000 1.159 132 Y CA 2.115 59.695 58.100 -0.867 0.000 1.125 132 Y CB -0.636 37.408 38.460 -0.693 0.000 0.969 132 Y HN 0.200 nan 8.280 nan 0.000 0.492 133 Q N -0.105 119.401 119.800 -0.490 0.000 2.112 133 Q HA -0.238 4.114 4.340 0.020 0.000 0.206 133 Q C 2.396 178.175 176.000 -0.368 0.000 0.987 133 Q CA 2.292 57.819 55.803 -0.460 0.000 0.858 133 Q CB -0.321 28.108 28.738 -0.516 0.000 0.905 133 Q HN 0.622 nan 8.270 nan 0.000 0.420 134 I N 0.284 120.668 120.570 -0.310 0.000 2.142 134 I HA -0.314 3.868 4.170 0.020 0.000 0.240 134 I C 2.181 178.136 176.117 -0.271 0.000 1.078 134 I CA 1.109 62.264 61.300 -0.241 0.000 1.343 134 I CB -0.205 37.689 38.000 -0.177 0.000 1.046 134 I HN 0.209 nan 8.210 nan 0.000 0.405 135 L N 0.071 121.107 121.223 -0.312 0.000 2.141 135 L HA -0.165 4.187 4.340 0.020 0.000 0.209 135 L C 2.703 179.361 176.870 -0.354 0.000 1.094 135 L CA 1.038 55.696 54.840 -0.303 0.000 0.763 135 L CB -0.496 41.393 42.059 -0.284 0.000 0.908 135 L HN 0.210 nan 8.230 nan 0.000 0.437 136 R N 0.156 120.378 120.500 -0.463 0.000 2.148 136 R HA -0.090 4.262 4.340 0.020 0.000 0.223 136 R C 2.153 178.267 176.300 -0.310 0.000 1.088 136 R CA 1.079 56.944 56.100 -0.392 0.000 0.985 136 R CB -0.200 29.780 30.300 -0.533 0.000 0.880 136 R HN 0.370 nan 8.270 nan 0.000 0.451 137 G N 1.176 109.797 108.800 -0.299 0.000 2.404 137 G HA2 -0.205 3.767 3.960 0.020 0.000 0.214 137 G HA3 -0.205 3.767 3.960 0.020 0.000 0.214 137 G C 1.453 176.110 174.900 -0.404 0.000 1.189 137 G CA 0.323 45.224 45.100 -0.332 0.000 0.789 137 G HN 0.190 nan 8.290 nan 0.000 0.533 138 L N 0.295 121.287 121.223 -0.384 0.000 2.043 138 L HA -0.171 4.181 4.340 0.020 0.000 0.212 138 L C 2.880 179.413 176.870 -0.562 0.000 1.075 138 L CA 1.762 56.283 54.840 -0.531 0.000 0.752 138 L CB -0.362 41.405 42.059 -0.487 0.000 0.891 138 L HN 0.241 nan 8.230 nan 0.000 0.432 139 K N -0.626 119.568 120.400 -0.344 0.000 2.103 139 K HA -0.265 4.067 4.320 0.020 0.000 0.207 139 K C 2.222 178.725 176.600 -0.162 0.000 1.048 139 K CA 1.820 57.991 56.287 -0.192 0.000 0.930 139 K CB -0.219 32.203 32.500 -0.131 0.000 0.716 139 K HN 0.234 nan 8.250 nan 0.000 0.444 140 Y N 1.053 121.111 120.300 -0.403 0.000 2.184 140 Y HA -0.136 4.428 4.550 0.023 0.000 0.290 140 Y C 1.868 177.614 175.900 -0.256 0.000 1.129 140 Y CA 1.481 59.363 58.100 -0.363 0.000 1.144 140 Y CB -0.074 37.990 38.460 -0.660 0.000 0.995 140 Y HN -0.035 nan 8.280 nan 0.000 0.513 141 I N -0.319 120.157 120.570 -0.157 0.000 2.163 141 I HA -0.383 3.799 4.170 0.020 0.000 0.243 141 I C 2.236 178.313 176.117 -0.066 0.000 1.085 141 I CA 1.563 62.742 61.300 -0.202 0.000 1.347 141 I CB -0.575 37.212 38.000 -0.356 0.000 1.044 141 I HN 0.299 nan 8.210 nan 0.000 0.408 142 H N 0.526 119.512 119.070 -0.140 0.000 2.321 142 H HA -0.110 4.457 4.556 0.019 0.000 0.300 142 H C 2.615 177.886 175.328 -0.096 0.000 1.087 142 H CA 1.636 57.626 56.048 -0.097 0.000 1.319 142 H CB -0.801 28.918 29.762 -0.071 0.000 1.379 142 H HN 0.378 nan 8.280 nan 0.000 0.501 143 S N 0.211 115.915 115.700 0.007 0.000 2.442 143 S HA -0.042 4.440 4.470 0.020 0.000 0.236 143 S C 2.068 176.633 174.600 -0.058 0.000 1.007 143 S CA 0.759 58.934 58.200 -0.041 0.000 0.965 143 S CB -0.308 62.849 63.200 -0.070 0.000 0.773 143 S HN 0.433 nan 8.310 nan 0.000 0.504 144 A N 0.911 123.677 122.820 -0.090 0.000 2.278 144 A HA 0.271 4.603 4.320 0.020 0.000 0.212 144 A C 0.330 177.934 177.584 0.034 0.000 1.213 144 A CA 0.178 52.188 52.037 -0.045 0.000 0.840 144 A CB -0.441 18.472 19.000 -0.144 0.000 0.866 144 A HN 0.346 nan 8.150 nan 0.000 0.489 145 D N -0.923 119.483 120.400 0.011 0.000 2.705 145 D HA -0.145 4.507 4.640 0.020 0.000 0.240 145 D C -0.528 175.788 176.300 0.026 0.000 1.137 145 D CA 1.162 55.166 54.000 0.006 0.000 0.677 145 D CB -1.368 39.431 40.800 -0.002 0.000 1.049 145 D HN 0.526 nan 8.370 nan 0.000 0.427 146 I N 0.074 120.662 120.570 0.031 0.000 2.647 146 I HA 0.510 4.692 4.170 0.020 0.000 0.295 146 I C 0.586 176.771 176.117 0.113 0.000 1.078 146 I CA -0.867 60.466 61.300 0.055 0.000 1.048 146 I CB 1.990 40.005 38.000 0.025 0.000 1.239 146 I HN -0.123 nan 8.210 nan 0.000 0.421 147 I N 2.940 123.573 120.570 0.104 0.000 3.067 147 I HA 0.341 4.523 4.170 0.020 0.000 0.312 147 I C 0.779 177.032 176.117 0.226 0.000 1.073 147 I CA -0.654 60.748 61.300 0.168 0.000 1.016 147 I CB 1.686 39.727 38.000 0.068 0.000 1.227 147 I HN 0.620 nan 8.210 nan 0.000 0.456 148 H N 2.075 121.265 119.070 0.199 0.000 2.361 148 H HA 0.219 4.787 4.556 0.020 0.000 0.308 148 H C 0.704 176.108 175.328 0.128 0.000 1.053 148 H CA 1.290 57.435 56.048 0.162 0.000 1.377 148 H CB 0.561 30.405 29.762 0.137 0.000 1.434 148 H HN 0.532 nan 8.280 nan 0.000 0.548 149 R N -0.334 120.355 120.500 0.316 0.000 3.954 149 R HA -0.181 4.171 4.340 0.020 0.000 0.422 149 R C -0.672 175.750 176.300 0.203 0.000 1.091 149 R CA 1.140 57.367 56.100 0.212 0.000 1.168 149 R CB -1.428 28.956 30.300 0.139 0.000 1.752 149 R HN 0.357 nan 8.270 nan 0.000 0.547 150 D N -0.240 120.348 120.400 0.313 0.000 3.629 150 D HA 0.115 4.767 4.640 0.020 0.000 0.306 150 D C -1.295 175.058 176.300 0.087 0.000 1.431 150 D CA -0.407 53.718 54.000 0.208 0.000 0.748 150 D CB 0.336 41.230 40.800 0.156 0.000 1.315 150 D HN 0.072 nan 8.370 nan 0.000 0.667 151 L N 2.114 123.295 121.223 -0.071 0.000 2.313 151 L HA 0.485 4.837 4.340 0.020 0.000 0.282 151 L C -0.401 176.349 176.870 -0.200 0.000 1.092 151 L CA 0.451 55.085 54.840 -0.344 0.000 0.831 151 L CB 0.151 42.011 42.059 -0.332 0.000 1.159 151 L HN 0.171 nan 8.230 nan 0.000 0.442 152 K N 4.182 124.383 120.400 -0.331 0.000 2.587 152 K HA 0.429 4.761 4.320 0.020 0.000 0.276 152 K C -2.859 173.477 176.600 -0.440 0.000 0.956 152 K CA -1.482 54.439 56.287 -0.610 0.000 0.857 152 K CB 1.225 33.316 32.500 -0.682 0.000 1.431 152 K HN 0.107 nan 8.250 nan 0.000 0.420 153 P HA -0.322 nan 4.420 nan 0.000 0.219 153 P C 1.473 178.681 177.300 -0.153 0.000 1.153 153 P CA 2.355 65.322 63.100 -0.221 0.000 0.865 153 P CB -0.057 31.556 31.700 -0.146 0.000 0.788 154 S N 0.292 115.897 115.700 -0.158 0.000 2.419 154 S HA -0.181 4.301 4.470 0.020 0.000 0.233 154 S C 1.424 175.974 174.600 -0.084 0.000 1.016 154 S CA 1.460 59.599 58.200 -0.101 0.000 0.974 154 S CB -1.547 61.596 63.200 -0.096 0.000 0.786 154 S HN 0.323 nan 8.310 nan 0.000 0.492 155 N N 0.659 119.301 118.700 -0.098 0.000 2.270 155 N HA 0.243 4.995 4.740 0.020 0.000 0.198 155 N C -0.333 175.152 175.510 -0.043 0.000 1.117 155 N CA -0.109 52.910 53.050 -0.051 0.000 0.845 155 N CB -0.268 38.215 38.487 -0.007 0.000 0.980 155 N HN 0.389 nan 8.380 nan 0.000 0.486 156 L N 0.968 122.147 121.223 -0.075 0.000 2.313 156 L HA 0.605 4.957 4.340 0.020 0.000 0.273 156 L C -0.270 176.567 176.870 -0.054 0.000 1.028 156 L CA -0.953 53.844 54.840 -0.071 0.000 0.871 156 L CB 1.069 43.065 42.059 -0.104 0.000 1.242 156 L HN 0.097 nan 8.230 nan 0.000 0.434 157 A N 3.403 126.202 122.820 -0.035 0.000 2.331 157 A HA 0.711 5.043 4.320 0.020 0.000 0.283 157 A C -0.438 177.125 177.584 -0.036 0.000 1.142 157 A CA -0.298 51.724 52.037 -0.025 0.000 0.812 157 A CB 1.285 20.282 19.000 -0.007 0.000 1.074 157 A HN 0.409 nan 8.150 nan 0.000 0.497 158 V N 2.926 122.822 119.914 -0.030 0.000 2.962 158 V HA 0.429 4.561 4.120 0.020 0.000 0.313 158 V C -0.645 175.440 176.094 -0.015 0.000 1.099 158 V CA -0.856 61.424 62.300 -0.035 0.000 0.971 158 V CB 2.473 34.270 31.823 -0.043 0.000 1.028 158 V HN 1.042 nan 8.190 nan 0.000 0.430 159 N N 1.467 120.160 118.700 -0.011 0.000 2.502 159 N HA 0.352 5.104 4.740 0.020 0.000 0.280 159 N C 0.949 176.466 175.510 0.011 0.000 1.223 159 N CA -0.480 52.573 53.050 0.004 0.000 0.966 159 N CB 1.067 39.559 38.487 0.007 0.000 1.203 159 N HN 0.731 nan 8.380 nan 0.000 0.565 160 E N 0.089 120.297 120.200 0.014 0.000 2.110 160 E HA -0.188 4.174 4.350 0.020 0.000 0.193 160 E C -0.123 176.488 176.600 0.019 0.000 0.988 160 E CA 1.344 57.750 56.400 0.010 0.000 0.804 160 E CB -0.576 29.130 29.700 0.009 0.000 0.745 160 E HN 0.635 nan 8.360 nan 0.000 0.458 161 D N 0.058 120.479 120.400 0.036 0.000 2.323 161 D HA 0.078 4.730 4.640 0.020 0.000 0.239 161 D C 0.197 176.578 176.300 0.137 0.000 1.129 161 D CA 0.083 54.120 54.000 0.063 0.000 0.865 161 D CB -0.452 40.382 40.800 0.056 0.000 0.913 161 D HN 0.190 nan 8.370 nan 0.000 0.517 162 C N -0.039 119.327 119.300 0.109 0.000 4.570 162 C HA -0.196 4.276 4.460 0.020 0.000 0.280 162 C C 0.390 175.413 174.990 0.055 0.000 1.622 162 C CA 0.077 59.175 59.018 0.133 0.000 1.837 162 C CB -2.215 25.685 27.740 0.266 0.000 1.869 162 C HN 0.494 nan 8.230 nan 0.000 0.686 163 E N 0.198 120.439 120.200 0.070 0.000 2.366 163 E HA 0.355 4.717 4.350 0.020 0.000 0.266 163 E C -0.069 176.465 176.600 -0.109 0.000 1.015 163 E CA 0.111 56.492 56.400 -0.032 0.000 0.906 163 E CB 0.900 30.618 29.700 0.030 0.000 0.979 163 E HN 0.623 nan 8.360 nan 0.000 0.443 164 L N 3.224 124.330 121.223 -0.194 0.000 2.334 164 L HA 0.355 4.707 4.340 0.020 0.000 0.275 164 L C -0.408 176.394 176.870 -0.115 0.000 1.036 164 L CA -0.310 54.430 54.840 -0.167 0.000 0.807 164 L CB 0.852 42.764 42.059 -0.245 0.000 1.231 164 L HN 0.318 nan 8.230 nan 0.000 0.438 165 K N 5.189 125.546 120.400 -0.072 0.000 2.513 165 K HA 0.476 4.808 4.320 0.020 0.000 0.251 165 K C -1.400 175.207 176.600 0.012 0.000 0.939 165 K CA -0.576 55.697 56.287 -0.023 0.000 0.793 165 K CB 2.117 34.617 32.500 -0.001 0.000 1.241 165 K HN 0.484 nan 8.250 nan 0.000 0.431 166 I N 4.382 124.990 120.570 0.063 0.000 2.428 166 I HA 0.273 4.455 4.170 0.020 0.000 0.289 166 I C -0.068 176.238 176.117 0.315 0.000 1.019 166 I CA -0.496 60.895 61.300 0.151 0.000 1.351 166 I CB 0.547 38.617 38.000 0.116 0.000 1.412 166 I HN 0.306 nan 8.210 nan 0.000 0.513 167 L N 4.118 125.494 121.223 0.254 0.000 2.271 167 L HA 0.472 4.823 4.340 0.020 0.000 0.265 167 L C 0.091 177.013 176.870 0.086 0.000 1.013 167 L CA -0.812 54.088 54.840 0.100 0.000 0.820 167 L CB 0.999 43.061 42.059 0.006 0.000 1.352 167 L HN 0.550 nan 8.230 nan 0.000 0.443 168 D N 0.464 120.728 120.400 -0.227 0.000 2.782 168 D HA -0.236 4.416 4.640 0.020 0.000 0.231 168 D C -0.294 175.741 176.300 -0.443 0.000 1.163 168 D CA 1.036 54.854 54.000 -0.304 0.000 0.680 168 D CB -1.414 39.281 40.800 -0.176 0.000 1.062 168 D HN 0.296 nan 8.370 nan 0.000 0.425 169 F N -2.082 117.617 119.950 -0.418 0.000 2.399 169 F HA 0.497 5.035 4.527 0.019 0.000 0.313 169 F C 1.865 177.444 175.800 -0.368 0.000 1.202 169 F CA -0.581 56.980 58.000 -0.731 0.000 1.192 169 F CB 0.149 38.906 39.000 -0.405 0.000 1.256 169 F HN -0.035 nan 8.300 nan 0.000 0.558 170 G N 0.734 109.511 108.800 -0.039 0.000 2.256 170 G HA2 -0.312 3.660 3.960 0.020 0.000 0.279 170 G HA3 -0.312 3.660 3.960 0.020 0.000 0.279 170 G C 0.546 175.437 174.900 -0.014 0.000 0.998 170 G CA 1.031 46.146 45.100 0.025 0.000 0.720 170 G HN 0.706 nan 8.290 nan 0.000 0.521 171 L N -0.500 120.673 121.223 -0.083 0.000 2.316 171 L HA 0.446 4.798 4.340 0.020 0.000 0.207 171 L C 2.162 179.029 176.870 -0.005 0.000 1.070 171 L CA 0.467 55.292 54.840 -0.025 0.000 0.820 171 L CB -0.372 41.646 42.059 -0.068 0.000 0.992 171 L HN 0.383 nan 8.230 nan 0.000 0.466 172 A N 0.729 123.525 122.820 -0.040 0.000 2.507 172 A HA 0.383 4.715 4.320 0.020 0.000 0.235 172 A C 0.278 177.827 177.584 -0.058 0.000 1.070 172 A CA 0.522 52.546 52.037 -0.021 0.000 0.768 172 A CB 0.407 19.415 19.000 0.014 0.000 1.011 172 A HN 0.374 nan 8.150 nan 0.000 0.502 173 R N -1.270 119.151 120.500 -0.131 0.000 3.720 173 R HA 0.509 4.861 4.340 0.020 0.000 0.258 173 R C -1.008 175.152 176.300 -0.234 0.000 1.014 173 R CA -0.394 55.554 56.100 -0.254 0.000 0.849 173 R CB 0.585 30.617 30.300 -0.447 0.000 1.669 173 R HN 1.076 nan 8.270 nan 0.000 0.399 186 R N 0.980 121.506 120.500 0.043 0.000 2.152 186 R HA -0.075 4.277 4.340 0.020 0.000 0.232 186 R C 1.073 177.503 176.300 0.216 0.000 1.117 186 R CA 1.190 57.325 56.100 0.058 0.000 0.981 186 R CB -0.604 29.639 30.300 -0.096 0.000 0.870 186 R HN 0.630 nan 8.270 nan 0.000 0.451 187 W N 1.209 122.510 121.300 0.001 0.000 2.342 187 W HA -0.112 4.560 4.660 0.019 0.000 0.297 187 W C 1.226 177.601 176.519 -0.240 0.000 1.213 187 W CA 0.665 57.904 57.345 -0.177 0.000 1.251 187 W CB -0.809 28.404 29.460 -0.411 0.000 1.136 187 W HN 0.219 nan 8.180 nan 0.000 0.526 188 Y N -1.326 119.229 120.300 0.425 0.000 2.531 188 Y HA 0.292 4.854 4.550 0.020 0.000 0.249 188 Y C 1.212 177.361 175.900 0.415 0.000 1.168 188 Y CA -0.708 57.625 58.100 0.389 0.000 1.226 188 Y CB -0.408 38.193 38.460 0.235 0.000 1.177 188 Y HN -0.356 nan 8.280 nan 0.000 0.527 189 R N 2.023 122.754 120.500 0.386 0.000 2.490 189 R HA 0.542 4.894 4.340 0.020 0.000 0.280 189 R C 0.176 176.447 176.300 -0.049 0.000 1.077 189 R CA -0.142 56.065 56.100 0.178 0.000 1.065 189 R CB 0.491 30.823 30.300 0.054 0.000 1.003 189 R HN 0.218 nan 8.270 nan 0.000 0.470 190 A N 5.992 128.687 122.820 -0.208 0.000 2.462 190 A HA 0.203 4.534 4.320 0.020 0.000 0.243 190 A C -1.617 175.493 177.584 -0.789 0.000 1.076 190 A CA -1.263 50.355 52.037 -0.698 0.000 0.773 190 A CB 0.179 19.025 19.000 -0.256 0.000 1.010 190 A HN 0.793 nan 8.150 nan 0.000 0.493 191 P HA -0.191 nan 4.420 nan 0.000 0.217 191 P C 1.069 177.752 177.300 -1.029 0.000 1.150 191 P CA 1.523 64.044 63.100 -0.965 0.000 0.832 191 P CB 0.083 31.238 31.700 -0.909 0.000 0.787 192 E N 0.354 120.155 120.200 -0.664 0.000 2.204 192 E HA -0.126 4.236 4.350 0.020 0.000 0.194 192 E C 2.073 178.425 176.600 -0.414 0.000 0.989 192 E CA 0.733 56.874 56.400 -0.431 0.000 0.824 192 E CB -1.076 28.620 29.700 -0.006 0.000 0.756 192 E HN 0.292 nan 8.360 nan 0.000 0.477 193 I N -0.299 120.024 120.570 -0.412 0.000 3.059 193 I HA 0.013 4.195 4.170 0.020 0.000 0.270 193 I C 2.265 178.163 176.117 -0.365 0.000 1.238 193 I CA 0.249 61.293 61.300 -0.427 0.000 1.478 193 I CB 0.101 37.848 38.000 -0.422 0.000 1.097 193 I HN 0.096 nan 8.210 nan 0.000 0.455 194 M N -0.648 118.709 119.600 -0.406 0.000 2.545 194 M HA 0.023 4.515 4.480 0.020 0.000 0.264 194 M C 0.894 176.971 176.300 -0.372 0.000 1.155 194 M CA 0.774 55.894 55.300 -0.300 0.000 1.162 194 M CB 0.522 32.965 32.600 -0.263 0.000 1.330 194 M HN 0.082 nan 8.290 nan 0.000 0.479 195 L N 0.304 121.144 121.223 -0.637 0.000 2.693 195 L HA 0.238 4.590 4.340 0.020 0.000 0.235 195 L C -0.140 176.462 176.870 -0.447 0.000 1.127 195 L CA 0.523 54.970 54.840 -0.654 0.000 0.914 195 L CB -1.220 40.228 42.059 -1.018 0.000 1.193 195 L HN 0.334 nan 8.230 nan 0.000 0.502 196 N N -2.238 116.245 118.700 -0.360 0.000 2.735 196 N HA -0.244 4.508 4.740 0.020 0.000 0.248 196 N C 0.582 176.115 175.510 0.039 0.000 1.083 196 N CA 0.691 53.649 53.050 -0.154 0.000 0.703 196 N CB -1.567 36.854 38.487 -0.110 0.000 1.005 196 N HN 0.290 nan 8.380 nan 0.000 0.550 197 W N -0.139 121.127 121.300 -0.057 0.000 2.378 197 W HA 0.177 4.848 4.660 0.019 0.000 0.313 197 W C 1.160 177.688 176.519 0.015 0.000 1.197 197 W CA 0.613 57.945 57.345 -0.022 0.000 1.304 197 W CB -0.315 29.126 29.460 -0.032 0.000 1.148 197 W HN 0.239 nan 8.180 nan 0.000 0.494 198 M N -0.856 118.899 119.600 0.258 0.000 2.691 198 M HA 0.139 4.631 4.480 0.020 0.000 0.293 198 M C 1.566 177.967 176.300 0.169 0.000 1.259 198 M CA -0.668 54.760 55.300 0.213 0.000 0.827 198 M CB 1.718 34.414 32.600 0.161 0.000 1.753 198 M HN -0.061 nan 8.290 nan 0.000 0.465 199 H N 0.353 119.507 119.070 0.140 0.000 2.466 199 H HA -0.175 4.392 4.556 0.019 0.000 0.297 199 H C -0.147 175.318 175.328 0.228 0.000 1.113 199 H CA 1.635 57.768 56.048 0.141 0.000 1.273 199 H CB -1.004 28.801 29.762 0.071 0.000 1.371 199 H HN 0.730 nan 8.280 nan 0.000 0.528 200 Y N 1.222 121.282 120.300 -0.399 0.000 2.509 200 Y HA -0.329 4.234 4.550 0.022 0.000 0.025 200 Y C -0.958 174.830 175.900 -0.186 0.000 1.704 200 Y CA 0.074 58.014 58.100 -0.266 0.000 1.417 200 Y CB -1.115 37.266 38.460 -0.132 0.000 2.062 200 Y HN 0.726 nan 8.280 nan 0.000 0.254 201 N N 0.925 119.393 118.700 -0.388 0.000 3.316 201 N HA 0.329 5.081 4.740 0.020 0.000 0.300 201 N C -0.482 174.855 175.510 -0.287 0.000 1.567 201 N CA -0.428 52.383 53.050 -0.398 0.000 0.821 201 N CB 0.561 38.922 38.487 -0.209 0.000 1.748 201 N HN 0.731 nan 8.380 nan 0.000 0.603 202 Q N -0.724 118.901 119.800 -0.291 0.000 2.515 202 Q HA -0.099 4.253 4.340 0.020 0.000 0.215 202 Q C 0.503 176.383 176.000 -0.200 0.000 0.983 202 Q CA 1.615 57.184 55.803 -0.389 0.000 0.905 202 Q CB -0.607 27.713 28.738 -0.697 0.000 0.961 202 Q HN 0.829 nan 8.270 nan 0.000 0.503 203 T N -2.744 111.786 114.554 -0.041 0.000 3.169 203 T HA 0.067 4.429 4.350 0.020 0.000 0.250 203 T C 1.688 176.491 174.700 0.171 0.000 1.111 203 T CA 0.459 62.611 62.100 0.087 0.000 1.010 203 T CB -0.190 68.727 68.868 0.082 0.000 0.984 203 T HN 0.228 nan 8.240 nan 0.000 0.537 204 V N -0.892 119.129 119.914 0.177 0.000 2.667 204 V HA -0.020 4.112 4.120 0.020 0.000 0.252 204 V C 1.850 178.110 176.094 0.277 0.000 1.065 204 V CA 1.425 63.855 62.300 0.218 0.000 1.083 204 V CB -0.516 31.430 31.823 0.204 0.000 0.692 204 V HN 0.259 nan 8.190 nan 0.000 0.468 205 D N 0.562 121.117 120.400 0.258 0.000 2.249 205 D HA 0.049 4.701 4.640 0.020 0.000 0.205 205 D C 2.157 178.580 176.300 0.206 0.000 0.962 205 D CA 0.892 55.032 54.000 0.233 0.000 0.860 205 D CB 0.081 41.026 40.800 0.242 0.000 0.955 205 D HN 0.405 nan 8.370 nan 0.000 0.505 206 I N 0.693 121.396 120.570 0.220 0.000 2.361 206 I HA -0.208 3.973 4.170 0.020 0.000 0.251 206 I C 2.289 178.522 176.117 0.194 0.000 1.133 206 I CA 0.692 62.096 61.300 0.174 0.000 1.413 206 I CB -1.025 37.075 38.000 0.168 0.000 1.073 206 I HN 0.272 nan 8.210 nan 0.000 0.424 207 W N 2.083 123.451 121.300 0.114 0.000 2.355 207 W HA -0.208 4.463 4.660 0.019 0.000 0.309 207 W C 2.501 179.112 176.519 0.153 0.000 1.206 207 W CA 1.763 59.190 57.345 0.136 0.000 1.284 207 W CB -0.317 29.220 29.460 0.129 0.000 1.145 207 W HN 0.097 nan 8.180 nan 0.000 0.502 208 S N 1.093 116.984 115.700 0.319 0.000 2.374 208 S HA -0.219 4.262 4.470 0.020 0.000 0.227 208 S C 1.822 176.486 174.600 0.107 0.000 1.037 208 S CA 1.983 60.337 58.200 0.256 0.000 1.024 208 S CB -0.910 62.424 63.200 0.223 0.000 0.861 208 S HN 0.159 nan 8.310 nan 0.000 0.456 209 V N 1.647 121.587 119.914 0.043 0.000 2.407 209 V HA -0.117 4.015 4.120 0.020 0.000 0.248 209 V C 2.568 178.633 176.094 -0.049 0.000 1.055 209 V CA 1.825 64.121 62.300 -0.007 0.000 1.049 209 V CB -1.478 30.340 31.823 -0.010 0.000 0.662 209 V HN 0.603 nan 8.190 nan 0.000 0.455 210 G N -1.471 107.266 108.800 -0.106 0.000 2.484 210 G HA2 -0.178 3.794 3.960 0.020 0.000 0.218 210 G HA3 -0.178 3.794 3.960 0.020 0.000 0.218 210 G C 1.523 176.278 174.900 -0.242 0.000 1.130 210 G CA 1.090 46.074 45.100 -0.194 0.000 0.784 210 G HN 0.567 nan 8.290 nan 0.000 0.543 211 C N 0.097 119.291 119.300 -0.178 0.000 2.485 211 C HA 0.256 4.728 4.460 0.020 0.000 0.278 211 C C 2.715 177.723 174.990 0.031 0.000 1.356 211 C CA -0.053 58.898 59.018 -0.112 0.000 1.747 211 C CB -0.759 27.003 27.740 0.036 0.000 2.001 211 C HN 0.454 nan 8.230 nan 0.000 0.501 212 I N 0.577 121.201 120.570 0.089 0.000 2.193 212 I HA -0.226 3.955 4.170 0.020 0.000 0.240 212 I C 2.694 178.799 176.117 -0.021 0.000 1.084 212 I CA 1.482 62.823 61.300 0.069 0.000 1.365 212 I CB -0.582 37.427 38.000 0.014 0.000 1.064 212 I HN 0.273 nan 8.210 nan 0.000 0.410 213 M N 1.135 120.694 119.600 -0.069 0.000 2.163 213 M HA -0.332 4.160 4.480 0.020 0.000 0.258 213 M C 2.544 178.730 176.300 -0.190 0.000 1.071 213 M CA 2.663 57.899 55.300 -0.105 0.000 1.093 213 M CB -0.269 32.249 32.600 -0.138 0.000 1.285 213 M HN 0.335 nan 8.290 nan 0.000 0.420 214 A N -0.280 122.345 122.820 -0.324 0.000 1.927 214 A HA -0.302 4.030 4.320 0.020 0.000 0.220 214 A C 1.900 179.355 177.584 -0.215 0.000 1.185 214 A CA 2.368 54.116 52.037 -0.483 0.000 0.639 214 A CB -1.107 17.564 19.000 -0.547 0.000 0.820 214 A HN 0.783 nan 8.150 nan 0.000 0.451 215 E N -0.317 119.814 120.200 -0.116 0.000 2.106 215 E HA -0.120 4.242 4.350 0.020 0.000 0.192 215 E C 1.807 178.399 176.600 -0.013 0.000 0.984 215 E CA 1.004 57.382 56.400 -0.037 0.000 0.806 215 E CB -0.199 29.521 29.700 0.034 0.000 0.750 215 E HN 0.655 nan 8.360 nan 0.000 0.458 216 L N 0.402 121.615 121.223 -0.017 0.000 2.291 216 L HA -0.069 4.283 4.340 0.020 0.000 0.214 216 L C 2.145 179.012 176.870 -0.005 0.000 1.120 216 L CA 0.396 55.241 54.840 0.008 0.000 0.799 216 L CB -0.076 41.999 42.059 0.027 0.000 0.925 216 L HN 0.202 nan 8.230 nan 0.000 0.446 217 L N -0.811 120.385 121.223 -0.046 0.000 2.509 217 L HA -0.011 4.341 4.340 0.020 0.000 0.222 217 L C 2.107 178.972 176.870 -0.007 0.000 1.123 217 L CA 1.117 55.929 54.840 -0.046 0.000 0.856 217 L CB -0.247 41.741 42.059 -0.118 0.000 0.985 217 L HN 0.414 nan 8.230 nan 0.000 0.456 218 T N -6.396 108.159 114.554 0.001 0.000 3.010 218 T HA 0.225 4.587 4.350 0.020 0.000 0.253 218 T C 1.347 176.051 174.700 0.007 0.000 0.939 218 T CA 0.523 62.636 62.100 0.021 0.000 0.910 218 T CB 0.781 69.678 68.868 0.048 0.000 1.226 218 T HN 0.168 nan 8.240 nan 0.000 0.508 219 G N 2.361 111.164 108.800 0.005 0.000 2.182 219 G HA2 -0.206 3.766 3.960 0.020 0.000 0.248 219 G HA3 -0.206 3.766 3.960 0.020 0.000 0.248 219 G C -0.176 174.722 174.900 -0.003 0.000 1.042 219 G CA -0.057 45.049 45.100 0.010 0.000 0.775 219 G HN 0.810 nan 8.290 nan 0.000 0.501 220 R N -0.060 120.427 120.500 -0.022 0.000 2.510 220 R HA 0.405 4.757 4.340 0.020 0.000 0.294 220 R C -0.399 175.840 176.300 -0.102 0.000 1.056 220 R CA -0.773 55.292 56.100 -0.058 0.000 0.918 220 R CB 1.168 31.426 30.300 -0.070 0.000 1.187 220 R HN 0.138 nan 8.270 nan 0.000 0.437 221 T N 3.860 118.333 114.554 -0.134 0.000 2.792 221 T HA -0.036 4.326 4.350 0.020 0.000 0.286 221 T C 1.520 176.012 174.700 -0.347 0.000 0.970 221 T CA -0.048 61.913 62.100 -0.231 0.000 1.187 221 T CB 0.441 69.093 68.868 -0.360 0.000 0.915 221 T HN 0.370 nan 8.240 nan 0.000 0.529 222 L N 3.313 124.286 121.223 -0.417 0.000 2.012 222 L HA 0.069 4.421 4.340 0.020 0.000 0.210 222 L C 0.455 176.848 176.870 -0.795 0.000 1.073 222 L CA 1.867 56.304 54.840 -0.672 0.000 0.748 222 L CB -0.129 41.404 42.059 -0.876 0.000 0.891 222 L HN 0.652 nan 8.230 nan 0.000 0.431 223 F N -0.303 119.439 119.950 -0.347 0.000 2.584 223 F HA 0.383 4.922 4.527 0.019 0.000 0.328 223 F C -2.120 173.223 175.800 -0.762 0.000 1.407 223 F CA -2.606 55.171 58.000 -0.372 0.000 1.145 223 F CB 0.037 38.938 39.000 -0.165 0.000 1.440 223 F HN -0.026 nan 8.300 nan 0.000 0.580 224 P HA 0.171 nan 4.420 nan 0.000 0.218 224 P C 0.834 177.772 177.300 -0.603 0.000 1.793 224 P CA 0.188 62.404 63.100 -1.474 0.000 0.941 224 P CB 0.270 31.297 31.700 -1.122 0.000 1.919 225 G N 0.627 109.225 108.800 -0.336 0.000 2.667 225 G HA2 0.240 4.211 3.960 0.020 0.000 0.250 225 G HA3 0.240 4.211 3.960 0.020 0.000 0.250 225 G C 1.036 176.046 174.900 0.182 0.000 1.212 225 G CA 0.080 45.177 45.100 -0.005 0.000 0.874 225 G HN 0.300 nan 8.290 nan 0.000 0.561 226 T N -3.162 111.462 114.554 0.117 0.000 3.018 226 T HA 0.171 4.533 4.350 0.020 0.000 0.246 226 T C 0.539 175.281 174.700 0.069 0.000 1.026 226 T CA 1.069 63.243 62.100 0.124 0.000 1.081 226 T CB 0.124 69.046 68.868 0.090 0.000 0.970 226 T HN 0.679 nan 8.240 nan 0.000 0.475 227 D N -0.557 119.859 120.400 0.027 0.000 2.744 227 D HA 0.155 4.807 4.640 0.020 0.000 0.304 227 D C 0.382 176.629 176.300 -0.088 0.000 1.179 227 D CA -0.654 53.334 54.000 -0.019 0.000 1.024 227 D CB 0.333 41.164 40.800 0.050 0.000 1.453 227 D HN 0.063 nan 8.370 nan 0.000 0.529 228 H N -0.532 118.523 119.070 -0.025 0.000 2.489 228 H HA -0.015 4.553 4.556 0.019 0.000 0.293 228 H C 1.576 176.864 175.328 -0.068 0.000 1.066 228 H CA 0.892 56.896 56.048 -0.073 0.000 1.305 228 H CB 0.602 30.291 29.762 -0.122 0.000 1.386 228 H HN 0.285 nan 8.280 nan 0.000 0.551 229 I N 0.462 121.078 120.570 0.076 0.000 2.296 229 I HA -0.146 4.036 4.170 0.020 0.000 0.242 229 I C 2.243 178.414 176.117 0.091 0.000 1.087 229 I CA 0.847 62.207 61.300 0.100 0.000 1.393 229 I CB -0.919 37.157 38.000 0.126 0.000 1.093 229 I HN 0.088 nan 8.210 nan 0.000 0.421 230 D N 0.706 121.141 120.400 0.059 0.000 2.117 230 D HA -0.239 4.413 4.640 0.020 0.000 0.198 230 D C 2.143 178.456 176.300 0.022 0.000 0.982 230 D CA 1.261 55.287 54.000 0.045 0.000 0.828 230 D CB 0.128 40.953 40.800 0.042 0.000 0.967 230 D HN 0.114 nan 8.370 nan 0.000 0.464 231 Q N -0.102 119.698 119.800 0.000 0.000 2.061 231 Q HA -0.132 4.220 4.340 0.020 0.000 0.204 231 Q C 2.112 178.057 176.000 -0.093 0.000 0.984 231 Q CA 1.411 57.193 55.803 -0.035 0.000 0.846 231 Q CB -0.686 28.019 28.738 -0.054 0.000 0.902 231 Q HN 0.414 nan 8.270 nan 0.000 0.421 232 L N 0.502 121.688 121.223 -0.061 0.000 2.056 232 L HA -0.089 4.263 4.340 0.020 0.000 0.207 232 L C 2.172 179.050 176.870 0.013 0.000 1.078 232 L CA 2.072 56.887 54.840 -0.042 0.000 0.749 232 L CB -0.699 41.383 42.059 0.039 0.000 0.901 232 L HN 0.222 nan 8.230 nan 0.000 0.433 233 K N -0.402 120.029 120.400 0.052 0.000 2.063 233 K HA -0.175 4.157 4.320 0.020 0.000 0.208 233 K C 2.064 178.686 176.600 0.035 0.000 1.048 233 K CA 1.861 58.182 56.287 0.056 0.000 0.928 233 K CB -0.250 32.286 32.500 0.060 0.000 0.713 233 K HN 0.464 nan 8.250 nan 0.000 0.442 234 L N 0.656 121.890 121.223 0.017 0.000 2.131 234 L HA -0.178 4.173 4.340 0.020 0.000 0.210 234 L C 2.420 179.313 176.870 0.038 0.000 1.092 234 L CA 0.901 55.783 54.840 0.071 0.000 0.759 234 L CB -0.360 41.771 42.059 0.120 0.000 0.903 234 L HN 0.235 nan 8.230 nan 0.000 0.435 235 I N -0.061 120.356 120.570 -0.256 0.000 2.133 235 I HA -0.312 3.870 4.170 0.020 0.000 0.238 235 I C 2.346 178.476 176.117 0.022 0.000 1.074 235 I CA 1.390 62.422 61.300 -0.447 0.000 1.342 235 I CB -0.154 37.557 38.000 -0.481 0.000 1.053 235 I HN 0.130 nan 8.210 nan 0.000 0.404 236 L N -0.299 120.967 121.223 0.072 0.000 2.131 236 L HA -0.157 4.195 4.340 0.020 0.000 0.210 236 L C 2.385 179.330 176.870 0.125 0.000 1.092 236 L CA 1.254 56.167 54.840 0.123 0.000 0.759 236 L CB -0.810 41.309 42.059 0.100 0.000 0.903 236 L HN 0.090 nan 8.230 nan 0.000 0.435 237 R N -0.144 120.421 120.500 0.108 0.000 2.417 237 R HA -0.139 4.212 4.340 0.020 0.000 0.220 237 R C 1.545 177.913 176.300 0.113 0.000 1.128 237 R CA 1.068 57.225 56.100 0.096 0.000 1.048 237 R CB 0.013 30.363 30.300 0.084 0.000 0.835 237 R HN 0.369 nan 8.270 nan 0.000 0.483 238 L N -2.035 119.295 121.223 0.178 0.000 2.860 238 L HA 0.012 4.364 4.340 0.020 0.000 0.251 238 L C 1.369 178.404 176.870 0.274 0.000 1.041 238 L CA 0.067 55.007 54.840 0.167 0.000 0.985 238 L CB 0.850 43.023 42.059 0.190 0.000 1.656 238 L HN -0.068 nan 8.230 nan 0.000 0.526 239 V N -1.798 118.305 119.914 0.316 0.000 3.650 239 V HA 0.588 4.720 4.120 0.020 0.000 0.271 239 V C 0.936 177.165 176.094 0.225 0.000 1.281 239 V CA 0.305 62.813 62.300 0.347 0.000 1.120 239 V CB -0.980 31.094 31.823 0.419 0.000 0.856 239 V HN 0.478 nan 8.190 nan 0.000 0.443 240 G N 1.862 110.764 108.800 0.169 0.000 2.977 240 G HA2 -0.129 3.843 3.960 0.020 0.000 0.686 240 G HA3 -0.129 3.843 3.960 0.020 0.000 0.686 240 G C -0.097 174.854 174.900 0.085 0.000 1.088 240 G CA 0.000 45.165 45.100 0.108 0.000 0.845 240 G HN 1.691 nan 8.290 nan 0.000 0.565 241 T N 1.694 116.279 114.554 0.052 0.000 2.923 241 T HA 0.382 4.744 4.350 0.020 0.000 0.304 241 T C -1.447 173.248 174.700 -0.008 0.000 1.044 241 T CA -0.106 62.006 62.100 0.020 0.000 1.141 241 T CB 0.492 69.359 68.868 -0.003 0.000 1.023 241 T HN 0.626 nan 8.240 nan 0.000 0.533 242 P HA 0.162 nan 4.420 nan 0.000 0.261 242 P C 0.908 178.166 177.300 -0.070 0.000 1.165 242 P CA 0.302 63.342 63.100 -0.099 0.000 0.759 242 P CB 0.004 31.567 31.700 -0.228 0.000 0.772 243 G N 1.935 110.706 108.800 -0.048 0.000 2.546 243 G HA2 0.343 4.314 3.960 0.020 0.000 0.239 243 G HA3 0.343 4.314 3.960 0.020 0.000 0.239 243 G C 1.046 175.921 174.900 -0.041 0.000 1.476 243 G CA 0.174 45.254 45.100 -0.034 0.000 1.064 243 G HN 0.461 nan 8.290 nan 0.000 0.561 244 A N -1.543 121.260 122.820 -0.028 0.000 1.975 244 A HA 0.126 4.458 4.320 0.020 0.000 0.215 244 A C 2.035 179.603 177.584 -0.026 0.000 1.170 244 A CA 1.762 53.783 52.037 -0.027 0.000 0.656 244 A CB -0.336 18.654 19.000 -0.018 0.000 0.821 244 A HN 0.660 nan 8.150 nan 0.000 0.449 245 E N -0.691 119.497 120.200 -0.020 0.000 2.072 245 E HA -0.136 4.226 4.350 0.020 0.000 0.190 245 E C 1.875 178.461 176.600 -0.023 0.000 0.982 245 E CA 1.119 57.511 56.400 -0.014 0.000 0.803 245 E CB -0.077 29.621 29.700 -0.002 0.000 0.755 245 E HN 0.452 nan 8.360 nan 0.000 0.453 246 L N 0.749 121.948 121.223 -0.041 0.000 2.049 246 L HA -0.036 4.316 4.340 0.020 0.000 0.203 246 L C 2.139 178.941 176.870 -0.113 0.000 1.074 246 L CA 1.238 56.033 54.840 -0.074 0.000 0.749 246 L CB -0.427 41.573 42.059 -0.098 0.000 0.907 246 L HN 0.154 nan 8.230 nan 0.000 0.439 247 L N -0.486 120.665 121.223 -0.120 0.000 2.450 247 L HA -0.267 4.085 4.340 0.020 0.000 0.225 247 L C 2.282 179.099 176.870 -0.087 0.000 1.145 247 L CA 1.137 55.901 54.840 -0.126 0.000 0.801 247 L CB -0.383 41.614 42.059 -0.103 0.000 0.924 247 L HN 0.342 nan 8.230 nan 0.000 0.447 248 K N -0.516 119.847 120.400 -0.060 0.000 2.099 248 K HA -0.069 4.263 4.320 0.020 0.000 0.203 248 K C 2.072 178.656 176.600 -0.028 0.000 1.047 248 K CA 0.715 56.980 56.287 -0.036 0.000 0.963 248 K CB 0.089 32.575 32.500 -0.023 0.000 0.759 248 K HN 0.200 nan 8.250 nan 0.000 0.451 249 K N 0.910 121.294 120.400 -0.026 0.000 2.057 249 K HA -0.040 4.292 4.320 0.020 0.000 0.207 249 K C 0.704 177.311 176.600 0.011 0.000 1.049 249 K CA 0.755 57.044 56.287 0.004 0.000 0.931 249 K CB -0.232 32.282 32.500 0.023 0.000 0.714 249 K HN 0.069 nan 8.250 nan 0.000 0.440 250 I N 1.944 122.488 120.570 -0.044 0.000 2.668 250 I HA -0.154 4.028 4.170 0.020 0.000 0.285 250 I C 1.550 177.670 176.117 0.005 0.000 1.168 250 I CA -0.003 61.273 61.300 -0.040 0.000 1.424 250 I CB 1.066 38.921 38.000 -0.241 0.000 1.377 250 I HN 0.206 nan 8.210 nan 0.000 0.560 251 S N 2.565 118.301 115.700 0.060 0.000 2.506 251 S HA -0.019 4.462 4.470 0.020 0.000 0.230 251 S C 1.184 175.821 174.600 0.062 0.000 1.066 251 S CA -0.040 58.193 58.200 0.054 0.000 0.940 251 S CB -0.022 63.215 63.200 0.062 0.000 0.818 251 S HN 0.603 nan 8.310 nan 0.000 0.518 252 S N 2.665 118.423 115.700 0.098 0.000 3.364 252 S HA -0.050 4.432 4.470 0.020 0.000 0.398 252 S C 1.297 175.947 174.600 0.083 0.000 1.011 252 S CA -0.076 58.184 58.200 0.100 0.000 1.756 252 S CB -0.592 62.701 63.200 0.155 0.000 1.100 252 S HN 0.425 nan 8.310 nan 0.000 0.613 253 E N 3.218 123.451 120.200 0.055 0.000 2.169 253 E HA -0.150 4.211 4.350 0.020 0.000 0.202 253 E C 1.950 178.585 176.600 0.059 0.000 1.016 253 E CA 1.723 58.151 56.400 0.046 0.000 0.817 253 E CB -0.273 29.446 29.700 0.032 0.000 0.736 253 E HN 0.766 nan 8.360 nan 0.000 0.462 254 S N 0.035 115.771 115.700 0.060 0.000 2.345 254 S HA -0.070 4.412 4.470 0.020 0.000 0.219 254 S C 2.035 176.711 174.600 0.127 0.000 1.031 254 S CA 1.053 59.293 58.200 0.067 0.000 0.984 254 S CB -0.135 63.077 63.200 0.020 0.000 0.874 254 S HN 0.435 nan 8.310 nan 0.000 0.451 255 A N 1.628 124.534 122.820 0.143 0.000 1.897 255 A HA -0.004 4.328 4.320 0.020 0.000 0.215 255 A C 2.053 179.780 177.584 0.239 0.000 1.181 255 A CA 1.271 53.466 52.037 0.263 0.000 0.620 255 A CB -0.503 18.728 19.000 0.385 0.000 0.821 255 A HN 0.393 nan 8.150 nan 0.000 0.443 256 R N -0.318 120.256 120.500 0.123 0.000 2.127 256 R HA -0.135 4.216 4.340 0.020 0.000 0.238 256 R C 2.006 178.329 176.300 0.038 0.000 1.134 256 R CA 1.634 57.754 56.100 0.033 0.000 0.975 256 R CB -0.179 30.135 30.300 0.024 0.000 0.865 256 R HN 0.611 nan 8.270 nan 0.000 0.447 257 N N -0.611 118.135 118.700 0.077 0.000 2.405 257 N HA -0.132 4.619 4.740 0.020 0.000 0.175 257 N C 1.406 176.971 175.510 0.090 0.000 1.051 257 N CA 0.429 53.517 53.050 0.063 0.000 0.899 257 N CB 0.124 38.648 38.487 0.061 0.000 1.000 257 N HN 0.268 nan 8.380 nan 0.000 0.451 258 Y N 1.453 121.769 120.300 0.028 0.000 2.220 258 Y HA 0.012 4.574 4.550 0.020 0.000 0.291 258 Y C 2.074 177.995 175.900 0.036 0.000 1.129 258 Y CA 1.257 59.382 58.100 0.041 0.000 1.161 258 Y CB -0.177 38.325 38.460 0.071 0.000 0.997 258 Y HN -0.062 nan 8.280 nan 0.000 0.522 259 I N 0.538 121.129 120.570 0.036 0.000 2.113 259 I HA -0.349 3.833 4.170 0.020 0.000 0.238 259 I C 2.324 178.362 176.117 -0.130 0.000 1.070 259 I CA 1.755 63.014 61.300 -0.068 0.000 1.332 259 I CB -0.645 37.334 38.000 -0.035 0.000 1.044 259 I HN 0.184 nan 8.210 nan 0.000 0.402 260 Q N 0.323 120.071 119.800 -0.087 0.000 2.449 260 Q HA -0.171 4.181 4.340 0.020 0.000 0.214 260 Q C 1.557 177.505 176.000 -0.086 0.000 0.986 260 Q CA 1.500 57.258 55.803 -0.076 0.000 0.893 260 Q CB -0.179 28.527 28.738 -0.052 0.000 0.940 260 Q HN 0.600 nan 8.270 nan 0.000 0.477 261 S N -1.047 114.576 115.700 -0.128 0.000 2.583 261 S HA 0.276 4.758 4.470 0.020 0.000 0.239 261 S C 0.010 174.501 174.600 -0.182 0.000 0.966 261 S CA -0.550 57.569 58.200 -0.135 0.000 0.973 261 S CB 0.184 63.312 63.200 -0.120 0.000 0.794 261 S HN 0.178 nan 8.310 nan 0.000 0.463 262 L N 1.686 122.800 121.223 -0.181 0.000 2.322 262 L HA 0.554 4.906 4.340 0.020 0.000 0.269 262 L C -0.329 176.490 176.870 -0.085 0.000 1.012 262 L CA -0.450 54.296 54.840 -0.156 0.000 0.815 262 L CB 1.806 43.761 42.059 -0.173 0.000 1.295 262 L HN 0.096 nan 8.230 nan 0.000 0.438 263 T N 1.633 116.153 114.554 -0.058 0.000 2.867 263 T HA 0.036 4.398 4.350 0.020 0.000 0.297 263 T C -0.087 174.597 174.700 -0.025 0.000 0.989 263 T CA -0.101 61.979 62.100 -0.034 0.000 1.159 263 T CB 0.502 69.357 68.868 -0.022 0.000 0.928 263 T HN 0.486 nan 8.240 nan 0.000 0.538 264 Q N 3.086 122.873 119.800 -0.022 0.000 2.256 264 Q HA 0.225 4.577 4.340 0.020 0.000 0.281 264 Q C -0.727 175.271 176.000 -0.004 0.000 1.162 264 Q CA 0.736 56.530 55.803 -0.015 0.000 0.943 264 Q CB -0.026 28.703 28.738 -0.015 0.000 1.195 264 Q HN 0.579 nan 8.270 nan 0.000 0.403 265 M N 6.829 126.431 119.600 0.004 0.000 2.456 265 M HA 0.592 5.084 4.480 0.020 0.000 0.324 265 M C -2.225 174.090 176.300 0.025 0.000 1.124 265 M CA -2.062 53.248 55.300 0.017 0.000 0.959 265 M CB 2.196 34.812 32.600 0.027 0.000 1.692 265 M HN 0.534 nan 8.290 nan 0.000 0.444 266 P HA 0.365 nan 4.420 nan 0.000 0.284 266 P C -1.667 175.669 177.300 0.060 0.000 1.287 266 P CA -0.787 62.335 63.100 0.036 0.000 0.824 266 P CB 0.748 32.465 31.700 0.027 0.000 1.180 267 K N 0.486 120.928 120.400 0.069 0.000 2.298 267 K HA 0.315 4.647 4.320 0.020 0.000 0.280 267 K C 0.239 176.907 176.600 0.114 0.000 1.032 267 K CA -0.160 56.193 56.287 0.110 0.000 0.958 267 K CB 0.160 32.715 32.500 0.090 0.000 0.978 267 K HN 0.394 nan 8.250 nan 0.000 0.472 268 M N 2.468 122.170 119.600 0.171 0.000 2.291 268 M HA 0.134 4.626 4.480 0.020 0.000 0.324 268 M C 0.114 176.560 176.300 0.243 0.000 1.148 268 M CA -0.636 54.750 55.300 0.143 0.000 1.104 268 M CB 0.991 33.629 32.600 0.064 0.000 1.483 268 M HN 0.541 nan 8.290 nan 0.000 0.467 269 N N 0.765 119.560 118.700 0.159 0.000 2.422 269 N HA 0.154 4.906 4.740 0.020 0.000 0.264 269 N C -0.218 175.449 175.510 0.263 0.000 1.063 269 N CA 0.011 53.170 53.050 0.181 0.000 0.959 269 N CB 0.429 38.962 38.487 0.078 0.000 1.087 269 N HN 0.410 nan 8.380 nan 0.000 0.483 270 F N 1.794 121.737 119.950 -0.011 0.000 2.699 270 F HA 0.117 4.655 4.527 0.019 0.000 0.298 270 F C 1.960 177.792 175.800 0.054 0.000 1.154 270 F CA 0.213 58.230 58.000 0.028 0.000 1.457 270 F CB -0.905 38.215 39.000 0.199 0.000 1.106 270 F HN 0.644 nan 8.300 nan 0.000 0.585 271 A N 0.275 123.205 122.820 0.184 0.000 1.878 271 A HA -0.067 4.265 4.320 0.020 0.000 0.213 271 A C 1.816 179.415 177.584 0.026 0.000 1.192 271 A CA 0.959 53.059 52.037 0.104 0.000 0.619 271 A CB -0.483 18.562 19.000 0.076 0.000 0.837 271 A HN 0.227 nan 8.150 nan 0.000 0.446 272 N N -0.085 118.611 118.700 -0.007 0.000 2.434 272 N HA 0.091 4.843 4.740 0.020 0.000 0.196 272 N C 0.851 176.269 175.510 -0.154 0.000 1.183 272 N CA 0.712 53.728 53.050 -0.056 0.000 0.849 272 N CB 0.635 39.103 38.487 -0.032 0.000 0.992 272 N HN 0.329 nan 8.380 nan 0.000 0.460 273 V N -1.013 118.726 119.914 -0.291 0.000 3.054 273 V HA 0.213 4.345 4.120 0.020 0.000 0.227 273 V C -0.153 175.544 176.094 -0.662 0.000 1.252 273 V CA 0.300 62.230 62.300 -0.617 0.000 1.279 273 V CB 0.027 31.213 31.823 -1.062 0.000 1.118 273 V HN -0.064 nan 8.190 nan 0.000 0.504 274 F N 2.984 122.879 119.950 -0.091 0.000 2.509 274 F HA 0.537 5.076 4.527 0.020 0.000 0.344 274 F C 0.173 175.951 175.800 -0.037 0.000 1.197 274 F CA -1.295 56.659 58.000 -0.077 0.000 1.294 274 F CB -0.988 37.961 39.000 -0.084 0.000 1.643 274 F HN 0.020 nan 8.300 nan 0.000 0.596 275 I N 0.240 120.834 120.570 0.040 0.000 2.648 275 I HA 0.422 4.603 4.170 0.020 0.000 0.284 275 I C 1.376 177.521 176.117 0.047 0.000 1.153 275 I CA 0.243 61.558 61.300 0.025 0.000 1.426 275 I CB -0.195 37.798 38.000 -0.011 0.000 1.381 275 I HN 0.684 nan 8.210 nan 0.000 0.571 276 G N 3.360 112.185 108.800 0.042 0.000 2.304 276 G HA2 -0.251 3.720 3.960 0.020 0.000 0.252 276 G HA3 -0.251 3.720 3.960 0.020 0.000 0.252 276 G C 0.589 175.519 174.900 0.050 0.000 1.014 276 G CA 0.051 45.175 45.100 0.038 0.000 0.619 276 G HN 1.263 nan 8.290 nan 0.000 0.525 277 A N 0.528 123.391 122.820 0.072 0.000 2.540 277 A HA 0.420 4.752 4.320 0.020 0.000 0.239 277 A C 0.856 178.481 177.584 0.067 0.000 1.061 277 A CA 0.753 52.833 52.037 0.071 0.000 0.758 277 A CB 0.083 19.137 19.000 0.089 0.000 0.991 277 A HN 1.335 nan 8.150 nan 0.000 0.502 278 N N 3.928 122.676 118.700 0.080 0.000 2.301 278 N HA -0.029 4.722 4.740 0.020 0.000 0.267 278 N C -1.170 174.389 175.510 0.081 0.000 1.304 278 N CA -1.143 51.970 53.050 0.105 0.000 0.851 278 N CB 0.588 39.193 38.487 0.197 0.000 1.070 278 N HN 0.335 nan 8.380 nan 0.000 0.483 279 P HA -0.225 nan 4.420 nan 0.000 0.218 279 P C 1.507 178.833 177.300 0.044 0.000 1.154 279 P CA 1.493 64.626 63.100 0.054 0.000 0.872 279 P CB 0.161 31.889 31.700 0.047 0.000 0.790 280 L N -1.380 119.890 121.223 0.077 0.000 2.201 280 L HA -0.109 4.243 4.340 0.020 0.000 0.212 280 L C 2.718 179.487 176.870 -0.168 0.000 1.105 280 L CA 1.285 56.186 54.840 0.101 0.000 0.775 280 L CB -1.062 41.145 42.059 0.246 0.000 0.913 280 L HN -0.040 nan 8.230 nan 0.000 0.440 281 A N -0.092 122.498 122.820 -0.383 0.000 1.872 281 A HA -0.103 4.229 4.320 0.020 0.000 0.214 281 A C 2.364 179.740 177.584 -0.347 0.000 1.187 281 A CA 1.354 52.951 52.037 -0.734 0.000 0.614 281 A CB -0.758 17.942 19.000 -0.501 0.000 0.826 281 A HN 0.118 nan 8.150 nan 0.000 0.442 282 V N 0.970 120.814 119.914 -0.117 0.000 2.252 282 V HA -0.316 3.815 4.120 0.020 0.000 0.249 282 V C 2.481 178.590 176.094 0.024 0.000 1.056 282 V CA 2.651 64.984 62.300 0.057 0.000 1.022 282 V CB -0.835 31.070 31.823 0.136 0.000 0.641 282 V HN 0.707 nan 8.190 nan 0.000 0.445 283 D N -0.259 120.130 120.400 -0.017 0.000 2.092 283 D HA -0.190 4.461 4.640 0.020 0.000 0.193 283 D C 1.977 178.229 176.300 -0.080 0.000 0.994 283 D CA 1.661 55.659 54.000 -0.004 0.000 0.828 283 D CB -0.272 40.586 40.800 0.097 0.000 0.963 283 D HN 0.288 nan 8.370 nan 0.000 0.450 284 L N 0.197 121.267 121.223 -0.255 0.000 2.083 284 L HA -0.023 4.329 4.340 0.020 0.000 0.209 284 L C 2.403 179.125 176.870 -0.247 0.000 1.083 284 L CA 1.258 55.815 54.840 -0.473 0.000 0.752 284 L CB -0.623 40.944 42.059 -0.820 0.000 0.899 284 L HN 0.150 nan 8.230 nan 0.000 0.433 285 L N -0.733 120.383 121.223 -0.179 0.000 2.012 285 L HA -0.229 4.122 4.340 0.020 0.000 0.210 285 L C 2.668 179.601 176.870 0.105 0.000 1.073 285 L CA 1.388 56.209 54.840 -0.033 0.000 0.748 285 L CB -0.571 41.493 42.059 0.009 0.000 0.891 285 L HN 0.336 nan 8.230 nan 0.000 0.431 286 E N 0.291 120.468 120.200 -0.039 0.000 2.033 286 E HA -0.294 4.068 4.350 0.020 0.000 0.199 286 E C 2.084 178.591 176.600 -0.155 0.000 1.011 286 E CA 1.520 57.686 56.400 -0.390 0.000 0.815 286 E CB -0.205 29.212 29.700 -0.472 0.000 0.755 286 E HN 0.398 nan 8.360 nan 0.000 0.451 287 K N -0.236 120.109 120.400 -0.093 0.000 2.585 287 K HA -0.022 4.309 4.320 0.020 0.000 0.194 287 K C 1.887 178.496 176.600 0.014 0.000 1.037 287 K CA 0.569 56.838 56.287 -0.030 0.000 0.964 287 K CB 0.074 32.557 32.500 -0.027 0.000 0.787 287 K HN 0.129 nan 8.250 nan 0.000 0.488 288 M N -0.774 118.835 119.600 0.014 0.000 2.657 288 M HA 0.070 4.562 4.480 0.020 0.000 0.262 288 M C 0.791 177.133 176.300 0.070 0.000 1.213 288 M CA 0.664 55.983 55.300 0.032 0.000 1.182 288 M CB 0.536 33.113 32.600 -0.038 0.000 1.303 288 M HN 0.026 nan 8.290 nan 0.000 0.501 289 L N 1.133 122.400 121.223 0.073 0.000 2.737 289 L HA 0.189 4.541 4.340 0.020 0.000 0.236 289 L C -0.085 177.034 176.870 0.415 0.000 1.219 289 L CA -0.588 54.299 54.840 0.079 0.000 1.021 289 L CB -0.508 41.561 42.059 0.017 0.000 1.291 289 L HN -0.056 nan 8.230 nan 0.000 0.470 290 V N 0.756 120.867 119.914 0.327 0.000 2.585 290 V HA -0.078 4.053 4.120 0.020 0.000 0.296 290 V C 1.247 177.560 176.094 0.365 0.000 1.035 290 V CA -0.196 62.268 62.300 0.274 0.000 1.084 290 V CB 1.597 33.519 31.823 0.165 0.000 0.953 290 V HN 0.248 nan 8.190 nan 0.000 0.483 291 L N 2.743 124.145 121.223 0.298 0.000 2.599 291 L HA 0.220 4.572 4.340 0.020 0.000 0.230 291 L C 0.716 177.704 176.870 0.196 0.000 1.141 291 L CA 0.975 55.977 54.840 0.270 0.000 0.877 291 L CB -0.522 41.677 42.059 0.233 0.000 1.009 291 L HN 0.760 nan 8.230 nan 0.000 0.447 292 D N -2.050 118.445 120.400 0.158 0.000 2.467 292 D HA 0.061 4.713 4.640 0.020 0.000 0.220 292 D C 1.458 177.830 176.300 0.120 0.000 1.103 292 D CA 0.198 54.269 54.000 0.118 0.000 0.886 292 D CB 0.887 41.739 40.800 0.087 0.000 1.025 292 D HN 0.094 nan 8.370 nan 0.000 0.514 293 S N 2.225 117.990 115.700 0.109 0.000 2.462 293 S HA -0.230 4.252 4.470 0.020 0.000 0.243 293 S C 1.001 175.634 174.600 0.055 0.000 1.003 293 S CA 1.381 59.625 58.200 0.073 0.000 0.970 293 S CB -0.005 63.206 63.200 0.019 0.000 0.762 293 S HN 0.476 nan 8.310 nan 0.000 0.510 294 D N 0.116 120.562 120.400 0.076 0.000 2.379 294 D HA 0.160 4.812 4.640 0.020 0.000 0.218 294 D C 2.153 178.498 176.300 0.075 0.000 1.006 294 D CA 0.293 54.342 54.000 0.082 0.000 0.893 294 D CB 0.186 41.054 40.800 0.113 0.000 1.019 294 D HN 0.153 nan 8.370 nan 0.000 0.503 295 K N 0.763 121.210 120.400 0.078 0.000 2.031 295 K HA 0.028 4.360 4.320 0.020 0.000 0.205 295 K C 0.845 177.490 176.600 0.076 0.000 1.049 295 K CA 0.240 56.569 56.287 0.070 0.000 0.939 295 K CB -0.355 32.184 32.500 0.064 0.000 0.717 295 K HN 0.068 nan 8.250 nan 0.000 0.438 296 R N 1.471 122.029 120.500 0.097 0.000 2.505 296 R HA -0.106 4.246 4.340 0.020 0.000 0.274 296 R C 0.463 176.818 176.300 0.090 0.000 0.955 296 R CA 0.063 56.229 56.100 0.110 0.000 1.109 296 R CB -0.083 30.307 30.300 0.150 0.000 0.890 296 R HN 0.143 nan 8.270 nan 0.000 0.415 297 I N 2.464 123.084 120.570 0.084 0.000 2.993 297 I HA -0.067 4.115 4.170 0.020 0.000 0.286 297 I C 0.748 176.915 176.117 0.083 0.000 1.215 297 I CA 0.735 62.081 61.300 0.076 0.000 1.393 297 I CB 0.782 38.819 38.000 0.062 0.000 1.371 297 I HN 0.776 nan 8.210 nan 0.000 0.602 298 T N 3.013 117.614 114.554 0.078 0.000 2.948 298 T HA 0.553 4.915 4.350 0.020 0.000 0.285 298 T C 0.914 175.665 174.700 0.084 0.000 1.019 298 T CA -0.223 61.929 62.100 0.086 0.000 1.013 298 T CB 1.649 70.560 68.868 0.072 0.000 1.117 298 T HN 0.689 nan 8.240 nan 0.000 0.533 299 A N 1.108 123.989 122.820 0.101 0.000 1.892 299 A HA 0.072 4.404 4.320 0.020 0.000 0.218 299 A C 2.582 180.169 177.584 0.004 0.000 1.188 299 A CA 2.314 54.369 52.037 0.031 0.000 0.631 299 A CB -1.584 17.410 19.000 -0.011 0.000 0.822 299 A HN 1.319 nan 8.150 nan 0.000 0.447 300 A N -1.376 121.461 122.820 0.029 0.000 1.929 300 A HA -0.135 4.197 4.320 0.020 0.000 0.216 300 A C 2.130 179.737 177.584 0.038 0.000 1.176 300 A CA 1.492 53.545 52.037 0.027 0.000 0.628 300 A CB -0.479 18.548 19.000 0.045 0.000 0.816 300 A HN 0.648 nan 8.150 nan 0.000 0.444 301 Q N -0.669 119.167 119.800 0.059 0.000 2.050 301 Q HA -0.128 4.224 4.340 0.020 0.000 0.202 301 Q C 2.414 178.477 176.000 0.105 0.000 0.980 301 Q CA 1.403 57.253 55.803 0.078 0.000 0.840 301 Q CB -0.355 28.431 28.738 0.080 0.000 0.898 301 Q HN 0.678 nan 8.270 nan 0.000 0.424 302 A N 0.591 123.474 122.820 0.105 0.000 1.972 302 A HA -0.148 4.184 4.320 0.020 0.000 0.219 302 A C 1.981 179.734 177.584 0.281 0.000 1.169 302 A CA 1.042 53.175 52.037 0.161 0.000 0.635 302 A CB -0.522 18.548 19.000 0.117 0.000 0.810 302 A HN 0.293 nan 8.150 nan 0.000 0.446 303 L N -1.183 120.111 121.223 0.119 0.000 2.156 303 L HA -0.048 4.304 4.340 0.020 0.000 0.208 303 L C 2.485 179.266 176.870 -0.147 0.000 1.095 303 L CA 0.815 55.687 54.840 0.054 0.000 0.770 303 L CB -0.302 41.709 42.059 -0.080 0.000 0.914 303 L HN 0.378 nan 8.230 nan 0.000 0.439 304 A N -1.788 120.934 122.820 -0.164 0.000 2.310 304 A HA -0.038 4.294 4.320 0.020 0.000 0.230 304 A C 0.479 178.134 177.584 0.118 0.000 1.294 304 A CA -0.067 51.874 52.037 -0.159 0.000 0.898 304 A CB -0.902 18.105 19.000 0.013 0.000 0.917 304 A HN 0.298 nan 8.150 nan 0.000 0.491 305 H N 0.127 119.273 119.070 0.126 0.000 2.517 305 H HA 0.442 5.010 4.556 0.019 0.000 0.317 305 H C 1.369 176.767 175.328 0.116 0.000 1.080 305 H CA 0.233 56.353 56.048 0.120 0.000 1.301 305 H CB 1.497 31.326 29.762 0.113 0.000 1.425 305 H HN 0.212 nan 8.280 nan 0.000 0.471 306 A N 5.218 127.919 122.820 -0.198 0.000 2.016 306 A HA -0.351 3.981 4.320 0.020 0.000 0.225 306 A C 1.893 179.499 177.584 0.036 0.000 1.230 306 A CA 2.225 54.207 52.037 -0.092 0.000 0.678 306 A CB -1.304 17.582 19.000 -0.190 0.000 0.826 306 A HN 0.885 nan 8.150 nan 0.000 0.484 307 Y N -0.685 119.576 120.300 -0.065 0.000 2.151 307 Y HA -0.199 4.363 4.550 0.019 0.000 0.284 307 Y C 1.201 176.985 175.900 -0.194 0.000 1.166 307 Y CA 2.030 60.016 58.100 -0.191 0.000 1.163 307 Y CB -0.337 37.897 38.460 -0.377 0.000 0.974 307 Y HN 0.312 nan 8.280 nan 0.000 0.511 308 F N -0.576 119.538 119.950 0.273 0.000 2.713 308 F HA 0.379 4.918 4.527 0.020 0.000 0.294 308 F C 1.829 177.712 175.800 0.137 0.000 1.152 308 F CA -0.017 58.098 58.000 0.191 0.000 1.385 308 F CB -1.164 38.007 39.000 0.284 0.000 0.981 308 F HN 0.081 nan 8.300 nan 0.000 0.514 309 A N 0.864 123.798 122.820 0.190 0.000 1.892 309 A HA -0.301 4.031 4.320 0.020 0.000 0.218 309 A C 2.357 179.958 177.584 0.029 0.000 1.188 309 A CA 2.301 54.407 52.037 0.117 0.000 0.631 309 A CB -0.706 18.318 19.000 0.040 0.000 0.822 309 A HN 0.575 nan 8.150 nan 0.000 0.447 310 Q N -2.289 117.463 119.800 -0.079 0.000 2.123 310 Q HA -0.162 4.190 4.340 0.020 0.000 0.199 310 Q C 1.897 177.671 176.000 -0.377 0.000 0.966 310 Q CA 1.760 57.403 55.803 -0.266 0.000 0.845 310 Q CB -0.561 27.939 28.738 -0.396 0.000 0.907 310 Q HN 0.702 nan 8.270 nan 0.000 0.439 311 Y N 0.459 120.643 120.300 -0.192 0.000 2.269 311 Y HA 0.020 4.582 4.550 0.019 0.000 0.294 311 Y C 1.181 176.825 175.900 -0.427 0.000 1.120 311 Y CA 0.458 58.291 58.100 -0.446 0.000 1.159 311 Y CB -0.579 37.344 38.460 -0.895 0.000 1.024 311 Y HN 0.263 nan 8.280 nan 0.000 0.532 312 H N 1.502 120.446 119.070 -0.210 0.000 3.064 312 H HA 0.183 4.750 4.556 0.019 0.000 0.329 312 H C -1.045 174.348 175.328 0.109 0.000 1.020 312 H CA 0.130 56.245 56.048 0.113 0.000 1.402 312 H CB 0.255 30.162 29.762 0.242 0.000 1.379 312 H HN 0.205 nan 8.280 nan 0.000 0.594 313 D N 6.076 126.418 120.400 -0.097 0.000 2.333 313 D HA 0.129 4.780 4.640 0.020 0.000 0.225 313 D C -2.303 173.977 176.300 -0.033 0.000 1.345 313 D CA -1.396 52.501 54.000 -0.172 0.000 0.971 313 D CB 1.208 41.999 40.800 -0.014 0.000 1.451 313 D HN 0.320 nan 8.370 nan 0.000 0.561 314 P HA -0.079 nan 4.420 nan 0.000 0.221 314 P C 0.374 177.736 177.300 0.103 0.000 1.145 314 P CA 0.882 64.059 63.100 0.128 0.000 0.795 314 P CB 0.397 32.179 31.700 0.137 0.000 0.775 315 D N -0.858 119.576 120.400 0.056 0.000 2.371 315 D HA -0.074 4.578 4.640 0.020 0.000 0.221 315 D C 0.504 176.846 176.300 0.070 0.000 0.986 315 D CA 1.054 55.087 54.000 0.055 0.000 0.899 315 D CB -0.359 40.458 40.800 0.029 0.000 0.902 315 D HN 0.135 nan 8.370 nan 0.000 0.530 316 D N 0.160 120.617 120.400 0.096 0.000 2.945 316 D HA 0.132 4.784 4.640 0.020 0.000 0.369 316 D C -0.962 175.432 176.300 0.156 0.000 1.294 316 D CA -0.215 53.849 54.000 0.107 0.000 0.778 316 D CB 0.001 40.853 40.800 0.088 0.000 1.188 316 D HN -0.031 nan 8.370 nan 0.000 0.479 317 E N 1.441 121.743 120.200 0.170 0.000 3.284 317 E HA 0.195 4.557 4.350 0.020 0.000 0.277 317 E C -2.533 174.181 176.600 0.189 0.000 1.218 317 E CA -1.365 55.152 56.400 0.195 0.000 0.925 317 E CB 1.634 31.451 29.700 0.196 0.000 1.409 317 E HN 0.199 nan 8.360 nan 0.000 0.388 318 P HA 0.097 nan 4.420 nan 0.000 0.277 318 P C 0.040 177.479 177.300 0.232 0.000 1.240 318 P CA -0.421 62.819 63.100 0.235 0.000 0.798 318 P CB 1.192 33.050 31.700 0.264 0.000 0.979 319 V N -1.104 118.882 119.914 0.120 0.000 2.716 319 V HA 0.781 4.913 4.120 0.020 0.000 0.304 319 V C 0.280 176.305 176.094 -0.114 0.000 1.053 319 V CA -1.256 61.036 62.300 -0.013 0.000 0.984 319 V CB 0.654 32.466 31.823 -0.018 0.000 1.021 319 V HN 0.728 nan 8.190 nan 0.000 0.467 320 A N 2.052 124.604 122.820 -0.445 0.000 2.386 320 A HA 0.425 4.757 4.320 0.020 0.000 0.248 320 A C 0.106 177.619 177.584 -0.119 0.000 1.082 320 A CA -0.276 51.421 52.037 -0.566 0.000 0.789 320 A CB -0.156 18.248 19.000 -0.992 0.000 1.025 320 A HN 0.965 nan 8.150 nan 0.000 0.490 321 D N 2.030 122.425 120.400 -0.007 0.000 2.443 321 D HA 0.272 4.924 4.640 0.020 0.000 0.239 321 D C -2.061 174.401 176.300 0.270 0.000 1.136 321 D CA -0.678 53.376 54.000 0.091 0.000 0.879 321 D CB 0.378 41.190 40.800 0.020 0.000 1.195 321 D HN 0.278 nan 8.370 nan 0.000 0.443 322 P HA -0.102 nan 4.420 nan 0.000 0.261 322 P C -0.898 176.551 177.300 0.247 0.000 1.173 322 P CA 0.272 63.478 63.100 0.178 0.000 0.760 322 P CB -0.058 31.708 31.700 0.109 0.000 0.783 323 Y N 3.208 123.448 120.300 -0.100 0.000 2.334 323 Y HA 0.247 4.810 4.550 0.020 0.000 0.336 323 Y C 0.005 175.833 175.900 -0.119 0.000 0.960 323 Y CA -1.063 56.816 58.100 -0.368 0.000 1.164 323 Y CB 0.827 38.849 38.460 -0.730 0.000 1.155 323 Y HN 0.270 nan 8.280 nan 0.000 0.478 324 D N 5.308 125.455 120.400 -0.422 0.000 2.358 324 D HA 0.029 4.680 4.640 0.020 0.000 0.258 324 D C -0.177 175.856 176.300 -0.445 0.000 1.223 324 D CA 0.488 54.311 54.000 -0.295 0.000 0.886 324 D CB 1.127 41.861 40.800 -0.110 0.000 1.120 324 D HN 0.836 nan 8.370 nan 0.000 0.482 325 Q N 2.024 121.665 119.800 -0.265 0.000 2.179 325 Q HA 0.016 4.368 4.340 0.020 0.000 0.213 325 Q C 1.691 177.574 176.000 -0.196 0.000 0.833 325 Q CA -0.117 55.524 55.803 -0.270 0.000 0.990 325 Q CB 0.556 29.166 28.738 -0.215 0.000 1.132 325 Q HN 0.605 nan 8.270 nan 0.000 0.493 326 S N 0.800 116.487 115.700 -0.021 0.000 2.402 326 S HA -0.215 4.267 4.470 0.020 0.000 0.233 326 S C 1.733 176.391 174.600 0.097 0.000 1.030 326 S CA 1.391 59.611 58.200 0.034 0.000 1.003 326 S CB -0.779 62.462 63.200 0.068 0.000 0.813 326 S HN 0.579 nan 8.310 nan 0.000 0.477 327 F N 2.027 122.053 119.950 0.126 0.000 2.407 327 F HA 0.282 4.818 4.527 0.015 0.000 0.299 327 F C 1.963 177.941 175.800 0.296 0.000 1.097 327 F CA 0.616 58.781 58.000 0.274 0.000 1.422 327 F CB -0.537 38.767 39.000 0.507 0.000 1.067 327 F HN 0.086 nan 8.300 nan 0.000 0.539 328 E N 0.931 120.767 120.200 -0.606 0.000 2.347 328 E HA -0.102 4.260 4.350 0.020 0.000 0.196 328 E C 2.023 178.533 176.600 -0.151 0.000 1.008 328 E CA 1.234 57.322 56.400 -0.519 0.000 0.852 328 E CB -0.211 29.122 29.700 -0.611 0.000 0.783 328 E HN 0.658 nan 8.360 nan 0.000 0.505 329 S N -0.187 115.477 115.700 -0.060 0.000 2.502 329 S HA 0.138 4.619 4.470 0.020 0.000 0.215 329 S C 1.103 175.737 174.600 0.057 0.000 1.009 329 S CA -0.363 57.835 58.200 -0.003 0.000 0.908 329 S CB 0.359 63.550 63.200 -0.014 0.000 0.801 329 S HN -0.021 nan 8.310 nan 0.000 0.505 330 R N 2.206 122.772 120.500 0.111 0.000 2.623 330 R HA 0.165 4.517 4.340 0.020 0.000 0.271 330 R C -1.083 175.346 176.300 0.215 0.000 1.043 330 R CA 0.391 56.574 56.100 0.139 0.000 1.083 330 R CB 0.207 30.603 30.300 0.159 0.000 0.974 330 R HN 0.364 nan 8.270 nan 0.000 0.436 331 D N 5.167 125.642 120.400 0.126 0.000 2.453 331 D HA 0.261 4.912 4.640 0.020 0.000 0.238 331 D C -0.247 176.082 176.300 0.049 0.000 1.088 331 D CA -0.197 53.890 54.000 0.146 0.000 0.854 331 D CB 1.271 42.122 40.800 0.087 0.000 1.076 331 D HN 0.230 nan 8.370 nan 0.000 0.533 332 L N 0.956 122.216 121.223 0.061 0.000 2.279 332 L HA 0.538 4.890 4.340 0.020 0.000 0.262 332 L C 0.125 176.946 176.870 -0.082 0.000 1.019 332 L CA -1.122 53.560 54.840 -0.264 0.000 0.823 332 L CB 1.615 43.068 42.059 -1.011 0.000 1.358 332 L HN 0.044 nan 8.230 nan 0.000 0.432 333 L N 0.617 121.755 121.223 -0.142 0.000 2.421 333 L HA 0.281 4.633 4.340 0.020 0.000 0.263 333 L C 1.204 178.116 176.870 0.070 0.000 1.122 333 L CA -0.077 54.759 54.840 -0.006 0.000 0.804 333 L CB 1.183 43.224 42.059 -0.031 0.000 1.150 333 L HN 0.527 nan 8.230 nan 0.000 0.457 334 I N 0.127 120.784 120.570 0.145 0.000 2.194 334 I HA -0.303 3.879 4.170 0.020 0.000 0.246 334 I C 1.433 177.621 176.117 0.119 0.000 1.093 334 I CA 1.586 63.008 61.300 0.204 0.000 1.355 334 I CB -0.319 37.774 38.000 0.155 0.000 1.046 334 I HN 0.752 nan 8.210 nan 0.000 0.413 335 D N 0.403 120.814 120.400 0.019 0.000 2.144 335 D HA -0.168 4.484 4.640 0.020 0.000 0.199 335 D C 2.097 178.368 176.300 -0.049 0.000 0.984 335 D CA 1.022 55.001 54.000 -0.034 0.000 0.834 335 D CB 0.020 40.789 40.800 -0.051 0.000 0.955 335 D HN 0.345 nan 8.370 nan 0.000 0.465 336 E N -0.343 119.796 120.200 -0.102 0.000 2.012 336 E HA -0.188 4.174 4.350 0.020 0.000 0.197 336 E C 1.824 178.309 176.600 -0.192 0.000 1.007 336 E CA 1.251 57.518 56.400 -0.222 0.000 0.816 336 E CB -0.140 29.320 29.700 -0.401 0.000 0.762 336 E HN 0.431 nan 8.360 nan 0.000 0.451 337 W N 0.854 122.113 121.300 -0.068 0.000 2.335 337 W HA -0.180 4.490 4.660 0.017 0.000 0.311 337 W C 2.467 179.020 176.519 0.058 0.000 1.213 337 W CA 0.831 58.136 57.345 -0.066 0.000 1.274 337 W CB -0.091 29.385 29.460 0.026 0.000 1.148 337 W HN 0.039 nan 8.180 nan 0.000 0.498 338 K N 0.052 120.609 120.400 0.261 0.000 2.209 338 K HA -0.180 4.151 4.320 0.020 0.000 0.204 338 K C 2.258 178.939 176.600 0.136 0.000 1.048 338 K CA 1.488 57.759 56.287 -0.027 0.000 0.940 338 K CB -0.257 32.008 32.500 -0.391 0.000 0.729 338 K HN 0.009 nan 8.250 nan 0.000 0.451 339 S N 0.089 115.850 115.700 0.102 0.000 2.406 339 S HA 0.046 4.528 4.470 0.020 0.000 0.224 339 S C 1.783 176.483 174.600 0.166 0.000 1.030 339 S CA 0.324 58.591 58.200 0.112 0.000 0.958 339 S CB -0.064 63.149 63.200 0.023 0.000 0.811 339 S HN 0.286 nan 8.310 nan 0.000 0.489 340 L N 1.077 122.381 121.223 0.136 0.000 2.046 340 L HA -0.086 4.265 4.340 0.020 0.000 0.208 340 L C 2.744 179.849 176.870 0.392 0.000 1.077 340 L CA 1.611 56.551 54.840 0.168 0.000 0.747 340 L CB -1.101 40.875 42.059 -0.139 0.000 0.896 340 L HN 0.324 nan 8.230 nan 0.000 0.432 341 T N -1.488 113.374 114.554 0.513 0.000 2.737 341 T HA -0.235 4.127 4.350 0.020 0.000 0.265 341 T C 1.743 176.630 174.700 0.312 0.000 1.038 341 T CA 1.286 63.708 62.100 0.538 0.000 1.144 341 T CB -0.451 68.863 68.868 0.744 0.000 0.866 341 T HN 0.221 nan 8.240 nan 0.000 0.434 342 Y N 2.447 122.761 120.300 0.023 0.000 2.114 342 Y HA -0.216 4.346 4.550 0.020 0.000 0.282 342 Y C 1.979 177.750 175.900 -0.214 0.000 1.165 342 Y CA 1.491 59.286 58.100 -0.507 0.000 1.148 342 Y CB -0.648 37.505 38.460 -0.512 0.000 0.972 342 Y HN 0.154 nan 8.280 nan 0.000 0.504 343 D N -0.332 120.049 120.400 -0.033 0.000 2.144 343 D HA -0.146 4.506 4.640 0.020 0.000 0.199 343 D C 2.049 178.329 176.300 -0.034 0.000 0.984 343 D CA 1.477 55.444 54.000 -0.054 0.000 0.834 343 D CB -0.113 40.715 40.800 0.047 0.000 0.955 343 D HN 0.454 nan 8.370 nan 0.000 0.465 344 E N 0.036 120.262 120.200 0.043 0.000 2.158 344 E HA -0.039 4.323 4.350 0.020 0.000 0.191 344 E C 2.313 178.937 176.600 0.041 0.000 0.982 344 E CA 0.141 56.576 56.400 0.058 0.000 0.823 344 E CB 0.046 29.788 29.700 0.070 0.000 0.766 344 E HN 0.164 nan 8.360 nan 0.000 0.468 345 V N 2.156 122.059 119.914 -0.019 0.000 2.244 345 V HA -0.266 3.866 4.120 0.020 0.000 0.244 345 V C 2.564 178.639 176.094 -0.032 0.000 1.042 345 V CA 1.994 64.284 62.300 -0.016 0.000 1.006 345 V CB -0.648 31.136 31.823 -0.064 0.000 0.641 345 V HN 0.267 nan 8.190 nan 0.000 0.446 346 I N 1.006 121.438 120.570 -0.230 0.000 2.264 346 I HA -0.179 4.003 4.170 0.020 0.000 0.248 346 I C 2.306 178.388 176.117 -0.058 0.000 1.111 346 I CA 2.280 63.459 61.300 -0.202 0.000 1.382 346 I CB -1.174 36.580 38.000 -0.412 0.000 1.060 346 I HN 0.331 nan 8.210 nan 0.000 0.418 347 S N 0.144 115.829 115.700 -0.025 0.000 2.562 347 S HA 0.079 4.561 4.470 0.020 0.000 0.221 347 S C 0.764 175.418 174.600 0.090 0.000 0.975 347 S CA -0.518 57.694 58.200 0.022 0.000 0.918 347 S CB -1.147 62.064 63.200 0.018 0.000 0.772 347 S HN 0.446 nan 8.310 nan 0.000 0.531 348 F N 2.727 122.674 119.950 -0.006 0.000 2.518 348 F HA 0.521 5.059 4.527 0.018 0.000 0.359 348 F C -0.560 175.252 175.800 0.020 0.000 1.118 348 F CA -0.746 57.266 58.000 0.019 0.000 1.287 348 F CB 0.810 39.832 39.000 0.036 0.000 1.132 348 F HN -0.084 nan 8.300 nan 0.000 0.587 349 V N 7.307 126.790 119.914 -0.717 0.000 2.407 349 V HA 0.312 4.444 4.120 0.020 0.000 0.291 349 V C -1.963 173.577 176.094 -0.922 0.000 1.018 349 V CA -1.763 60.132 62.300 -0.676 0.000 0.842 349 V CB 1.042 32.702 31.823 -0.272 0.000 0.996 349 V HN 0.743 nan 8.190 nan 0.000 0.426 350 P HA 0.029 nan 4.420 nan 0.000 0.267 350 P C -2.397 174.802 177.300 -0.168 0.000 1.175 350 P CA -0.408 62.435 63.100 -0.428 0.000 0.763 350 P CB -0.374 31.211 31.700 -0.192 0.000 0.795 351 P HA 0.202 nan 4.420 nan 0.000 0.271 351 P C -2.317 174.991 177.300 0.013 0.000 1.216 351 P CA -1.148 61.975 63.100 0.039 0.000 0.776 351 P CB -0.613 31.152 31.700 0.109 0.000 0.881 352 P HA 0.285 nan 4.420 nan 0.000 0.281 352 P C -1.261 176.047 177.300 0.014 0.000 1.252 352 P CA -0.415 62.686 63.100 0.002 0.000 0.778 352 P CB 0.877 32.575 31.700 -0.002 0.000 0.895 353 L N 0.000 121.229 121.223 0.010 0.000 2.949 353 L HA 0.000 4.352 4.340 0.020 0.000 0.249 353 L CA 0.000 54.849 54.840 0.015 0.000 0.813 353 L CB 0.000 42.066 42.059 0.012 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502