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 2ey4_1_B DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRPPLRSAVK RRLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKL 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.399 176.300 0.164 0.000 0.893 11 R CA 0.000 56.199 56.100 0.165 0.000 0.921 11 R CB 0.000 30.441 30.300 0.235 0.000 0.687 12 I N -2.102 118.567 120.570 0.165 0.000 3.421 12 I HA 0.451 4.621 4.170 0.000 0.000 0.319 12 I C -1.151 174.992 176.117 0.044 0.000 1.258 12 I CA -1.288 60.077 61.300 0.109 0.000 0.913 12 I CB 1.134 39.096 38.000 -0.062 0.000 1.328 12 I HN 0.227 nan 8.210 nan 0.000 0.480 13 L N 1.713 122.946 121.223 0.016 0.000 2.380 13 L HA 0.270 4.610 4.340 0.000 0.000 0.273 13 L C -1.657 175.050 176.870 -0.272 0.000 1.138 13 L CA -1.177 53.522 54.840 -0.235 0.000 0.832 13 L CB 0.628 42.651 42.059 -0.060 0.000 1.124 13 L HN 0.436 nan 8.230 nan 0.000 0.454 14 P HA -0.214 nan 4.420 nan 0.000 0.216 14 P C 1.218 178.451 177.300 -0.111 0.000 1.150 14 P CA 1.370 64.339 63.100 -0.218 0.000 0.843 14 P CB 0.245 31.829 31.700 -0.193 0.000 0.787 15 A N -0.464 122.305 122.820 -0.086 0.000 2.070 15 A HA -0.178 4.143 4.320 0.000 0.000 0.220 15 A C 1.644 179.203 177.584 -0.042 0.000 1.159 15 A CA 1.725 53.743 52.037 -0.031 0.000 0.656 15 A CB -1.086 17.913 19.000 -0.002 0.000 0.800 15 A HN 0.102 nan 8.150 nan 0.000 0.453 16 D N -0.477 119.889 120.400 -0.057 0.000 2.349 16 D HA 0.138 4.778 4.640 0.000 0.000 0.224 16 D C 0.266 176.539 176.300 -0.045 0.000 1.029 16 D CA 0.277 54.249 54.000 -0.047 0.000 0.879 16 D CB -0.001 40.769 40.800 -0.050 0.000 0.906 16 D HN 0.448 nan 8.370 nan 0.000 0.528 17 I N 1.547 122.085 120.570 -0.053 0.000 2.325 17 I HA 0.065 4.235 4.170 0.000 0.000 0.291 17 I C 0.666 176.753 176.117 -0.049 0.000 1.019 17 I CA -0.594 60.679 61.300 -0.046 0.000 1.302 17 I CB 0.875 38.847 38.000 -0.046 0.000 1.401 17 I HN -0.393 nan 8.210 nan 0.000 0.485 18 K N 6.363 126.743 120.400 -0.034 0.000 2.469 18 K HA 0.177 4.497 4.320 0.000 0.000 0.274 18 K C -0.316 176.254 176.600 -0.050 0.000 0.983 18 K CA 0.157 56.427 56.287 -0.029 0.000 0.974 18 K CB 0.465 32.962 32.500 -0.007 0.000 0.913 18 K HN 0.505 nan 8.250 nan 0.000 0.493 19 R N 1.808 122.266 120.500 -0.070 0.000 2.534 19 R HA 0.160 4.500 4.340 0.000 0.000 0.301 19 R C -0.629 175.713 176.300 0.071 0.000 0.961 19 R CA -0.864 55.173 56.100 -0.105 0.000 0.871 19 R CB 1.510 31.509 30.300 -0.501 0.000 1.170 19 R HN 0.500 nan 8.270 nan 0.000 0.446 20 E N 1.956 122.213 120.200 0.096 0.000 2.373 20 E HA 0.096 4.446 4.350 0.000 0.000 0.267 20 E C -0.373 176.366 176.600 0.232 0.000 1.032 20 E CA -0.097 56.379 56.400 0.126 0.000 0.889 20 E CB 1.419 31.166 29.700 0.077 0.000 0.984 20 E HN 0.183 nan 8.360 nan 0.000 0.425 21 V N 4.738 124.747 119.914 0.158 0.000 2.370 21 V HA 0.261 4.381 4.120 0.000 0.000 0.279 21 V C 0.360 176.483 176.094 0.049 0.000 1.029 21 V CA -0.568 61.799 62.300 0.112 0.000 0.870 21 V CB 0.732 32.521 31.823 -0.056 0.000 0.984 21 V HN 0.410 nan 8.190 nan 0.000 0.451 22 L N 5.471 126.738 121.223 0.073 0.000 2.325 22 L HA 0.574 4.914 4.340 0.000 0.000 0.279 22 L C -0.506 176.379 176.870 0.025 0.000 1.054 22 L CA -0.612 54.256 54.840 0.047 0.000 0.804 22 L CB 1.495 43.593 42.059 0.064 0.000 1.200 22 L HN 0.381 nan 8.230 nan 0.000 0.436 23 I N 2.719 123.293 120.570 0.006 0.000 2.339 23 I HA 0.207 4.377 4.170 0.000 0.000 0.290 23 I C 0.620 176.742 176.117 0.009 0.000 0.994 23 I CA -0.057 61.239 61.300 -0.006 0.000 1.191 23 I CB 1.551 39.535 38.000 -0.026 0.000 1.343 23 I HN 0.763 nan 8.210 nan 0.000 0.458 24 K N 3.167 123.579 120.400 0.019 0.000 2.214 24 K HA 0.043 4.363 4.320 0.000 0.000 0.201 24 K C 0.115 176.724 176.600 0.015 0.000 1.049 24 K CA 0.644 56.944 56.287 0.022 0.000 0.978 24 K CB 0.588 33.108 32.500 0.032 0.000 0.842 24 K HN 0.531 nan 8.250 nan 0.000 0.474 25 D N 0.888 121.296 120.400 0.013 0.000 2.389 25 D HA 0.081 4.721 4.640 0.000 0.000 0.256 25 D C -0.271 176.028 176.300 -0.002 0.000 1.239 25 D CA -0.035 53.970 54.000 0.009 0.000 0.925 25 D CB 1.410 42.221 40.800 0.018 0.000 1.145 25 D HN 0.082 nan 8.370 nan 0.000 0.542 26 E N 1.333 121.528 120.200 -0.009 0.000 2.265 26 E HA -0.064 4.286 4.350 0.000 0.000 0.196 26 E C 0.776 177.365 176.600 -0.019 0.000 0.996 26 E CA 0.546 56.934 56.400 -0.019 0.000 0.832 26 E CB 0.398 30.087 29.700 -0.019 0.000 0.756 26 E HN 0.370 nan 8.360 nan 0.000 0.491 27 N N 0.242 118.936 118.700 -0.009 0.000 2.203 27 N HA 0.121 4.861 4.740 0.000 0.000 0.207 27 N C -0.327 175.182 175.510 -0.001 0.000 1.130 27 N CA -0.066 52.979 53.050 -0.008 0.000 0.861 27 N CB 0.823 39.307 38.487 -0.006 0.000 1.005 27 N HN -0.022 nan 8.380 nan 0.000 0.507 28 A N 1.195 124.018 122.820 0.005 0.000 2.498 28 A HA 0.135 4.455 4.320 0.000 0.000 0.239 28 A C 0.309 177.902 177.584 0.015 0.000 1.068 28 A CA 0.533 52.581 52.037 0.019 0.000 0.766 28 A CB 0.482 19.500 19.000 0.030 0.000 1.003 28 A HN 0.221 nan 8.150 nan 0.000 0.497 29 E N -0.264 119.951 120.200 0.025 0.000 2.312 29 E HA 0.538 4.888 4.350 0.000 0.000 0.267 29 E C -0.962 175.666 176.600 0.046 0.000 0.894 29 E CA -0.611 55.799 56.400 0.017 0.000 0.773 29 E CB 2.246 31.944 29.700 -0.004 0.000 1.241 29 E HN 0.597 nan 8.360 nan 0.000 0.432 30 T N 1.203 115.782 114.554 0.043 0.000 2.829 30 T HA 0.202 4.552 4.350 0.000 0.000 0.280 30 T C -0.636 174.069 174.700 0.009 0.000 0.999 30 T CA -0.807 61.348 62.100 0.092 0.000 0.983 30 T CB 0.726 69.676 68.868 0.137 0.000 0.968 30 T HN 0.340 nan 8.240 nan 0.000 0.446 31 N N 5.410 124.093 118.700 -0.029 0.000 2.431 31 N HA 0.162 4.902 4.740 0.000 0.000 0.265 31 N C -1.251 174.120 175.510 -0.232 0.000 1.184 31 N CA -1.928 50.952 53.050 -0.283 0.000 0.943 31 N CB 1.575 39.590 38.487 -0.787 0.000 1.080 31 N HN 0.426 nan 8.380 nan 0.000 0.477 32 P HA -0.097 nan 4.420 nan 0.000 0.222 32 P C 0.116 177.270 177.300 -0.244 0.000 1.147 32 P CA 1.054 64.043 63.100 -0.184 0.000 0.790 32 P CB 0.503 32.109 31.700 -0.157 0.000 0.780 33 D N -1.677 118.517 120.400 -0.344 0.000 2.317 33 D HA -0.046 4.594 4.640 0.000 0.000 0.211 33 D C 0.595 176.749 176.300 -0.243 0.000 0.966 33 D CA 0.727 54.529 54.000 -0.330 0.000 0.876 33 D CB -0.009 40.560 40.800 -0.384 0.000 0.927 33 D HN 0.235 nan 8.370 nan 0.000 0.519 34 W N 0.972 122.054 121.300 -0.363 0.000 2.516 34 W HA 0.497 5.157 4.660 0.000 0.000 0.343 34 W C 1.108 177.143 176.519 -0.806 0.000 1.094 34 W CA -0.756 56.223 57.345 -0.610 0.000 1.250 34 W CB 0.433 29.461 29.460 -0.719 0.000 1.308 34 W HN 0.008 nan 8.180 nan 0.000 0.588 35 G N 0.930 109.315 108.800 -0.693 0.000 2.795 35 G HA2 -0.160 3.800 3.960 0.000 0.000 0.664 35 G HA3 -0.160 3.800 3.960 0.000 0.000 0.664 35 G C -1.708 172.703 174.900 -0.815 0.000 1.381 35 G CA -1.016 43.812 45.100 -0.453 0.000 0.853 35 G HN 0.315 nan 8.290 nan 0.000 0.545 36 F N 0.879 120.394 119.950 -0.726 0.000 2.810 36 F HA 0.465 4.992 4.527 0.000 0.000 0.373 36 F C -2.018 173.605 175.800 -0.295 0.000 1.174 36 F CA -1.460 56.120 58.000 -0.700 0.000 1.141 36 F CB 2.355 40.630 39.000 -1.209 0.000 1.420 36 F HN 0.251 nan 8.300 nan 0.000 0.518 37 P HA 0.112 nan 4.420 nan 0.000 0.270 37 P C -1.954 175.392 177.300 0.076 0.000 1.223 37 P CA -0.904 62.233 63.100 0.061 0.000 0.785 37 P CB 0.576 32.290 31.700 0.023 0.000 0.923 38 P HA -0.248 nan 4.420 nan 0.000 0.217 38 P C 1.094 178.406 177.300 0.020 0.000 1.162 38 P CA 1.740 64.898 63.100 0.097 0.000 0.901 38 P CB -0.205 31.552 31.700 0.094 0.000 0.793 39 E N -0.677 119.521 120.200 -0.004 0.000 2.463 39 E HA -0.130 4.220 4.350 0.000 0.000 0.201 39 E C 1.138 177.720 176.600 -0.030 0.000 1.045 39 E CA 0.983 57.359 56.400 -0.039 0.000 0.872 39 E CB -0.395 29.285 29.700 -0.033 0.000 0.797 39 E HN 0.432 nan 8.360 nan 0.000 0.538 40 K N 0.277 120.678 120.400 0.001 0.000 2.373 40 K HA 0.177 4.498 4.320 0.000 0.000 0.202 40 K C 0.225 176.893 176.600 0.115 0.000 1.025 40 K CA -0.149 56.152 56.287 0.023 0.000 1.115 40 K CB 0.783 33.264 32.500 -0.032 0.000 0.858 40 K HN -0.105 nan 8.250 nan 0.000 0.525 41 R N 2.265 122.821 120.500 0.093 0.000 2.349 41 R HA 0.210 4.550 4.340 0.000 0.000 0.299 41 R C -2.396 173.943 176.300 0.065 0.000 1.027 41 R CA -1.739 54.428 56.100 0.112 0.000 0.958 41 R CB 0.447 30.842 30.300 0.158 0.000 1.047 41 R HN -0.021 nan 8.270 nan 0.000 0.468 42 P HA 0.068 nan 4.420 nan 0.000 0.276 42 P C 0.584 177.941 177.300 0.094 0.000 1.244 42 P CA -0.383 62.759 63.100 0.069 0.000 0.801 42 P CB 0.599 32.348 31.700 0.082 0.000 1.006 43 I N 0.375 120.981 120.570 0.060 0.000 2.145 43 I HA -0.315 3.855 4.170 0.000 0.000 0.244 43 I C 1.965 178.152 176.117 0.117 0.000 1.075 43 I CA 1.839 63.163 61.300 0.040 0.000 1.332 43 I CB -1.806 36.062 38.000 -0.220 0.000 1.033 43 I HN 0.226 nan 8.210 nan 0.000 0.410 44 E N 0.688 120.992 120.200 0.174 0.000 2.049 44 E HA -0.267 4.083 4.350 0.000 0.000 0.198 44 E C 2.262 178.956 176.600 0.157 0.000 1.007 44 E CA 2.044 58.565 56.400 0.202 0.000 0.809 44 E CB -0.563 29.256 29.700 0.198 0.000 0.749 44 E HN 0.633 nan 8.360 nan 0.000 0.450 45 M N -0.269 119.434 119.600 0.172 0.000 2.117 45 M HA -0.213 4.267 4.480 0.000 0.000 0.262 45 M C 2.237 178.737 176.300 0.332 0.000 1.065 45 M CA 1.901 57.353 55.300 0.252 0.000 1.114 45 M CB -0.174 32.550 32.600 0.206 0.000 1.361 45 M HN 0.218 nan 8.290 nan 0.000 0.408 46 H N 0.598 119.759 119.070 0.152 0.000 2.390 46 H HA -0.152 4.404 4.556 0.000 0.000 0.298 46 H C 1.588 176.958 175.328 0.071 0.000 1.106 46 H CA 2.553 58.672 56.048 0.118 0.000 1.297 46 H CB -0.429 29.340 29.762 0.012 0.000 1.375 46 H HN 0.499 nan 8.280 nan 0.000 0.509 47 I N -0.106 120.432 120.570 -0.053 0.000 2.252 47 I HA -0.234 3.936 4.170 0.000 0.000 0.245 47 I C 2.303 178.342 176.117 -0.130 0.000 1.102 47 I CA 0.963 62.185 61.300 -0.129 0.000 1.385 47 I CB -0.329 37.693 38.000 0.037 0.000 1.064 47 I HN 0.280 nan 8.210 nan 0.000 0.414 48 Q N 0.424 120.137 119.800 -0.144 0.000 2.234 48 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 48 Q C 0.671 176.254 176.000 -0.695 0.000 0.980 48 Q CA 1.532 57.077 55.803 -0.430 0.000 0.869 48 Q CB -0.102 28.290 28.738 -0.577 0.000 0.912 48 Q HN 0.487 nan 8.270 nan 0.000 0.436 49 F N -0.551 119.413 119.950 0.023 0.000 2.879 49 F HA 0.447 4.974 4.527 0.000 0.000 0.354 49 F C 0.782 176.560 175.800 -0.037 0.000 1.291 49 F CA -0.577 57.438 58.000 0.025 0.000 1.238 49 F CB 0.778 39.840 39.000 0.103 0.000 1.005 49 F HN -0.218 nan 8.300 nan 0.000 0.508 50 G N -0.073 108.702 108.800 -0.041 0.000 2.511 50 G HA2 0.706 4.666 3.960 0.000 0.000 0.318 50 G HA3 0.706 4.666 3.960 0.000 0.000 0.318 50 G C -1.603 173.246 174.900 -0.085 0.000 1.210 50 G CA -0.863 44.157 45.100 -0.132 0.000 0.969 50 G HN -0.070 nan 8.290 nan 0.000 0.484 51 V N 0.963 120.841 119.914 -0.061 0.000 2.686 51 V HA 0.389 4.509 4.120 0.000 0.000 0.306 51 V C -0.423 175.616 176.094 -0.092 0.000 1.065 51 V CA -0.538 61.727 62.300 -0.057 0.000 0.894 51 V CB 1.726 33.573 31.823 0.040 0.000 1.004 51 V HN 0.655 nan 8.190 nan 0.000 0.424 52 I N 3.544 124.025 120.570 -0.149 0.000 2.331 52 I HA 0.334 4.504 4.170 0.000 0.000 0.292 52 I C 0.300 176.276 176.117 -0.235 0.000 0.998 52 I CA -0.322 60.897 61.300 -0.135 0.000 1.267 52 I CB 1.177 39.120 38.000 -0.096 0.000 1.386 52 I HN 0.566 nan 8.210 nan 0.000 0.476 53 N N 7.052 125.653 118.700 -0.164 0.000 2.807 53 N HA 0.179 4.919 4.740 0.000 0.000 0.259 53 N C -0.947 174.502 175.510 -0.101 0.000 1.149 53 N CA -0.320 52.607 53.050 -0.206 0.000 1.042 53 N CB 0.156 38.681 38.487 0.063 0.000 1.367 53 N HN 0.429 nan 8.380 nan 0.000 0.516 54 L N 1.725 122.867 121.223 -0.135 0.000 2.395 54 L HA 0.336 4.676 4.340 0.000 0.000 0.269 54 L C 0.034 176.873 176.870 -0.053 0.000 1.133 54 L CA -0.140 54.657 54.840 -0.071 0.000 0.812 54 L CB 0.911 42.927 42.059 -0.071 0.000 1.125 54 L HN 0.333 nan 8.230 nan 0.000 0.452 55 D N 4.626 125.014 120.400 -0.019 0.000 2.467 55 D HA 0.092 4.732 4.640 0.000 0.000 0.220 55 D C -0.371 175.927 176.300 -0.003 0.000 1.103 55 D CA -0.339 53.657 54.000 -0.008 0.000 0.886 55 D CB 0.442 41.250 40.800 0.014 0.000 1.025 55 D HN 0.442 nan 8.370 nan 0.000 0.514 56 K N 4.585 124.972 120.400 -0.021 0.000 2.451 56 K HA 0.163 4.483 4.320 0.000 0.000 0.280 56 K C -2.323 174.283 176.600 0.010 0.000 1.020 56 K CA -0.977 55.299 56.287 -0.018 0.000 1.008 56 K CB 0.760 33.227 32.500 -0.056 0.000 0.917 56 K HN 0.253 nan 8.250 nan 0.000 0.478 57 P HA 0.252 nan 4.420 nan 0.000 0.286 57 P C -2.756 174.571 177.300 0.045 0.000 1.261 57 P CA -2.067 61.070 63.100 0.061 0.000 0.821 57 P CB 1.013 32.778 31.700 0.108 0.000 1.013 58 P HA 0.140 nan 4.420 nan 0.000 0.271 58 P C 0.721 178.047 177.300 0.042 0.000 1.218 58 P CA 0.859 63.976 63.100 0.028 0.000 0.780 58 P CB 0.531 32.247 31.700 0.027 0.000 0.901 59 G N 2.831 111.645 108.800 0.024 0.000 2.793 59 G HA2 -0.098 3.862 3.960 0.000 0.000 0.197 59 G HA3 -0.098 3.862 3.960 0.000 0.000 0.197 59 G C -2.517 172.386 174.900 0.004 0.000 2.112 59 G CA -0.239 44.883 45.100 0.037 0.000 1.556 59 G HN 0.615 nan 8.290 nan 0.000 0.534 60 P HA 0.412 nan 4.420 nan 0.000 0.276 60 P C 0.219 177.402 177.300 -0.196 0.000 1.252 60 P CA 0.909 63.900 63.100 -0.181 0.000 0.802 60 P CB 0.959 32.365 31.700 -0.490 0.000 1.035 61 T N -2.246 112.179 114.554 -0.214 0.000 2.849 61 T HA 0.153 4.503 4.350 0.000 0.000 0.284 61 T C 1.415 175.977 174.700 -0.230 0.000 1.004 61 T CA -0.420 61.584 62.100 -0.160 0.000 1.021 61 T CB -0.039 68.778 68.868 -0.085 0.000 1.013 61 T HN 0.265 nan 8.240 nan 0.000 0.527 62 S N -0.027 115.540 115.700 -0.223 0.000 2.400 62 S HA -0.154 4.316 4.470 0.000 0.000 0.232 62 S C 1.717 176.203 174.600 -0.191 0.000 1.025 62 S CA 1.525 59.524 58.200 -0.334 0.000 0.993 62 S CB -0.785 61.999 63.200 -0.693 0.000 0.808 62 S HN 0.961 nan 8.310 nan 0.000 0.478 63 H N 1.560 120.536 119.070 -0.156 0.000 2.353 63 H HA 0.001 4.557 4.556 0.000 0.000 0.300 63 H C 1.964 177.175 175.328 -0.195 0.000 1.090 63 H CA 1.900 57.904 56.048 -0.073 0.000 1.327 63 H CB -0.161 29.573 29.762 -0.048 0.000 1.383 63 H HN 0.446 nan 8.280 nan 0.000 0.508 64 E N -0.394 119.576 120.200 -0.383 0.000 2.051 64 E HA -0.145 4.205 4.350 0.000 0.000 0.192 64 E C 2.412 178.419 176.600 -0.987 0.000 0.991 64 E CA 1.442 57.428 56.400 -0.691 0.000 0.799 64 E CB -0.019 29.242 29.700 -0.731 0.000 0.748 64 E HN 0.296 nan 8.360 nan 0.000 0.449 65 V N 1.096 120.532 119.914 -0.798 0.000 2.332 65 V HA -0.239 3.881 4.120 0.000 0.000 0.248 65 V C 2.376 178.334 176.094 -0.226 0.000 1.055 65 V CA 1.382 63.360 62.300 -0.537 0.000 1.038 65 V CB -0.434 31.216 31.823 -0.289 0.000 0.651 65 V HN 0.134 nan 8.190 nan 0.000 0.450 66 V N 0.403 120.191 119.914 -0.210 0.000 2.343 66 V HA -0.258 3.862 4.120 0.000 0.000 0.247 66 V C 2.717 178.736 176.094 -0.125 0.000 1.051 66 V CA 1.969 64.203 62.300 -0.110 0.000 1.036 66 V CB -1.196 30.596 31.823 -0.052 0.000 0.654 66 V HN 0.563 nan 8.190 nan 0.000 0.451 67 A N -0.768 121.901 122.820 -0.252 0.000 1.933 67 A HA -0.215 4.105 4.320 0.000 0.000 0.218 67 A C 1.951 179.559 177.584 0.039 0.000 1.175 67 A CA 1.797 53.731 52.037 -0.173 0.000 0.628 67 A CB -0.648 18.176 19.000 -0.293 0.000 0.814 67 A HN 0.643 nan 8.150 nan 0.000 0.444 68 W N -0.162 121.073 121.300 -0.109 0.000 2.381 68 W HA -0.029 4.631 4.660 0.000 0.000 0.301 68 W C 2.093 178.561 176.519 -0.086 0.000 1.205 68 W CA 0.440 57.732 57.345 -0.089 0.000 1.285 68 W CB -1.138 28.267 29.460 -0.092 0.000 1.133 68 W HN 0.284 nan 8.180 nan 0.000 0.521 69 I N 0.396 121.061 120.570 0.158 0.000 2.315 69 I HA -0.298 3.872 4.170 0.000 0.000 0.248 69 I C 2.238 178.359 176.117 0.006 0.000 1.117 69 I CA 1.372 62.704 61.300 0.053 0.000 1.404 69 I CB -0.419 37.597 38.000 0.027 0.000 1.071 69 I HN -0.086 nan 8.210 nan 0.000 0.419 70 K N 0.629 121.034 120.400 0.008 0.000 2.057 70 K HA -0.214 4.106 4.320 0.000 0.000 0.207 70 K C 2.161 178.757 176.600 -0.007 0.000 1.049 70 K CA 1.249 57.531 56.287 -0.009 0.000 0.931 70 K CB -0.116 32.376 32.500 -0.014 0.000 0.714 70 K HN 0.197 nan 8.250 nan 0.000 0.440 71 K N 1.313 121.723 120.400 0.016 0.000 2.007 71 K HA -0.063 4.258 4.320 0.000 0.000 0.206 71 K C 2.050 178.642 176.600 -0.013 0.000 1.047 71 K CA 1.062 57.357 56.287 0.014 0.000 0.937 71 K CB -0.017 32.508 32.500 0.042 0.000 0.718 71 K HN 0.011 nan 8.250 nan 0.000 0.438 72 I N 1.303 121.856 120.570 -0.027 0.000 2.208 72 I HA -0.272 3.898 4.170 0.000 0.000 0.245 72 I C 1.707 177.686 176.117 -0.231 0.000 1.097 72 I CA 1.200 62.459 61.300 -0.069 0.000 1.363 72 I CB -0.103 37.858 38.000 -0.064 0.000 1.051 72 I HN 0.196 nan 8.210 nan 0.000 0.413 73 L N 0.183 121.245 121.223 -0.268 0.000 2.607 73 L HA 0.146 4.486 4.340 0.000 0.000 0.228 73 L C 0.357 177.144 176.870 -0.138 0.000 1.123 73 L CA -0.151 54.432 54.840 -0.428 0.000 0.890 73 L CB -0.655 41.249 42.059 -0.258 0.000 1.103 73 L HN 0.338 nan 8.230 nan 0.000 0.468 74 N N 1.663 120.326 118.700 -0.061 0.000 2.667 74 N HA -0.207 4.533 4.740 0.000 0.000 0.263 74 N C -0.963 174.553 175.510 0.011 0.000 1.038 74 N CA 0.544 53.593 53.050 -0.002 0.000 0.749 74 N CB -1.019 37.487 38.487 0.031 0.000 0.892 74 N HN 0.331 nan 8.380 nan 0.000 0.546 75 L N 0.067 121.289 121.223 -0.002 0.000 2.330 75 L HA 0.404 4.745 4.340 0.000 0.000 0.271 75 L C 1.542 178.408 176.870 -0.006 0.000 1.013 75 L CA -0.859 53.981 54.840 0.000 0.000 0.816 75 L CB 1.541 43.596 42.059 -0.008 0.000 1.287 75 L HN 0.234 nan 8.230 nan 0.000 0.435 76 E N 1.176 121.370 120.200 -0.010 0.000 2.112 76 E HA 0.037 4.387 4.350 0.000 0.000 0.190 76 E C -0.300 176.290 176.600 -0.017 0.000 0.979 76 E CA 1.246 57.639 56.400 -0.012 0.000 0.814 76 E CB 0.501 30.192 29.700 -0.016 0.000 0.762 76 E HN 0.443 nan 8.360 nan 0.000 0.460 77 K N -0.972 119.414 120.400 -0.024 0.000 2.508 77 K HA 0.762 5.083 4.320 0.000 0.000 0.260 77 K C -1.560 175.024 176.600 -0.027 0.000 0.949 77 K CA -0.684 55.588 56.287 -0.024 0.000 0.834 77 K CB 2.381 34.865 32.500 -0.027 0.000 1.365 77 K HN 0.039 nan 8.250 nan 0.000 0.437 78 A N 0.421 123.226 122.820 -0.024 0.000 2.586 78 A HA 0.840 5.160 4.320 0.000 0.000 0.291 78 A C -1.474 176.093 177.584 -0.028 0.000 1.062 78 A CA -0.347 51.674 52.037 -0.027 0.000 0.666 78 A CB 1.892 20.875 19.000 -0.028 0.000 1.281 78 A HN 0.771 nan 8.150 nan 0.000 0.421 79 G N -0.366 108.413 108.800 -0.035 0.000 2.703 79 G HA2 0.664 4.624 3.960 0.000 0.000 0.294 79 G HA3 0.664 4.624 3.960 0.000 0.000 0.294 79 G C -1.248 173.616 174.900 -0.061 0.000 1.451 79 G CA -0.100 44.957 45.100 -0.072 0.000 0.869 79 G HN 1.930 nan 8.290 nan 0.000 0.516 80 H N -1.469 117.581 119.070 -0.033 0.000 2.567 80 H HA 0.711 5.267 4.556 0.000 0.000 0.345 80 H C 0.588 175.891 175.328 -0.041 0.000 1.169 80 H CA -0.785 55.229 56.048 -0.057 0.000 1.227 80 H CB 2.080 31.805 29.762 -0.062 0.000 1.607 80 H HN 0.691 nan 8.280 nan 0.000 0.534 81 G N 0.212 109.083 108.800 0.118 0.000 4.464 81 G HA2 0.501 4.461 3.960 0.000 0.000 0.297 81 G HA3 0.501 4.461 3.960 0.000 0.000 0.297 81 G C -0.128 174.846 174.900 0.123 0.000 1.342 81 G CA -0.268 44.879 45.100 0.078 0.000 1.335 81 G HN 1.153 nan 8.290 nan 0.000 0.609 82 G N 0.307 109.267 108.800 0.266 0.000 2.789 82 G HA2 0.127 4.087 3.960 0.000 0.000 0.353 82 G HA3 0.127 4.087 3.960 0.000 0.000 0.353 82 G C -0.180 174.786 174.900 0.110 0.000 1.220 82 G CA -0.852 44.343 45.100 0.158 0.000 1.204 82 G HN 0.388 nan 8.290 nan 0.000 0.574 83 T N 2.644 117.283 114.554 0.142 0.000 2.905 83 T HA 0.304 4.654 4.350 0.000 0.000 0.299 83 T C 0.784 175.442 174.700 -0.070 0.000 1.024 83 T CA 0.472 62.544 62.100 -0.045 0.000 1.151 83 T CB 0.482 69.392 68.868 0.071 0.000 0.987 83 T HN 0.453 nan 8.240 nan 0.000 0.535 84 L N 3.574 124.711 121.223 -0.143 0.000 2.356 84 L HA 0.350 4.690 4.340 0.000 0.000 0.277 84 L C 0.107 176.936 176.870 -0.068 0.000 0.996 84 L CA -1.168 53.633 54.840 -0.066 0.000 0.822 84 L CB 1.786 43.803 42.059 -0.070 0.000 1.256 84 L HN 0.564 nan 8.230 nan 0.000 0.413 85 D N 4.258 124.642 120.400 -0.027 0.000 2.390 85 D HA 0.019 4.659 4.640 0.000 0.000 0.236 85 D C -1.442 174.837 176.300 -0.035 0.000 1.189 85 D CA -1.238 52.749 54.000 -0.023 0.000 0.887 85 D CB 0.762 41.561 40.800 -0.001 0.000 1.198 85 D HN 0.258 nan 8.370 nan 0.000 0.444 86 P HA -0.198 nan 4.420 nan 0.000 0.217 86 P C 0.846 178.134 177.300 -0.019 0.000 1.158 86 P CA 1.917 64.995 63.100 -0.037 0.000 0.887 86 P CB 0.225 31.909 31.700 -0.027 0.000 0.792 87 K N -1.163 119.232 120.400 -0.008 0.000 2.366 87 K HA 0.048 4.368 4.320 0.000 0.000 0.198 87 K C 0.348 176.949 176.600 0.003 0.000 1.044 87 K CA 0.313 56.601 56.287 0.002 0.000 0.973 87 K CB -0.165 32.338 32.500 0.006 0.000 0.767 87 K HN 0.070 nan 8.250 nan 0.000 0.475 88 V N 2.113 122.026 119.914 -0.002 0.000 2.649 88 V HA 0.061 4.181 4.120 0.000 0.000 0.292 88 V C 0.492 176.589 176.094 0.006 0.000 1.055 88 V CA -0.518 61.787 62.300 0.009 0.000 1.023 88 V CB 1.306 33.142 31.823 0.021 0.000 0.992 88 V HN 0.232 nan 8.190 nan 0.000 0.480 89 S N 2.635 118.344 115.700 0.015 0.000 2.759 89 S HA 1.020 5.490 4.470 0.000 0.000 0.310 89 S C 0.022 174.624 174.600 0.003 0.000 1.123 89 S CA 0.039 58.243 58.200 0.007 0.000 0.959 89 S CB 1.942 65.150 63.200 0.014 0.000 1.172 89 S HN 2.208 nan 8.310 nan 0.000 0.539 90 G N -0.714 108.080 108.800 -0.009 0.000 2.422 90 G HA2 0.026 3.986 3.960 0.000 0.000 0.607 90 G HA3 0.026 3.986 3.960 0.000 0.000 0.607 90 G C -0.741 174.132 174.900 -0.045 0.000 1.270 90 G CA -0.567 44.518 45.100 -0.024 0.000 0.992 90 G HN 1.648 nan 8.290 nan 0.000 0.499 91 V N 0.274 120.154 119.914 -0.058 0.000 2.539 91 V HA 0.246 4.366 4.120 0.000 0.000 0.294 91 V C 0.696 176.731 176.094 -0.099 0.000 0.994 91 V CA 1.332 63.590 62.300 -0.069 0.000 1.169 91 V CB 0.522 32.314 31.823 -0.051 0.000 0.898 91 V HN 1.253 nan 8.190 nan 0.000 0.471 92 L N 9.292 130.441 121.223 -0.123 0.000 2.462 92 L HA 0.576 4.917 4.340 0.000 0.000 0.255 92 L C -2.564 174.185 176.870 -0.203 0.000 1.076 92 L CA -1.803 52.955 54.840 -0.136 0.000 0.920 92 L CB 1.663 43.650 42.059 -0.120 0.000 1.214 92 L HN 0.344 nan 8.230 nan 0.000 0.472 93 P HA 0.116 nan 4.420 nan 0.000 0.267 93 P C -1.023 176.119 177.300 -0.264 0.000 1.209 93 P CA 0.196 62.973 63.100 -0.539 0.000 0.763 93 P CB 0.893 32.162 31.700 -0.719 0.000 0.816 94 V N 3.775 123.545 119.914 -0.240 0.000 2.380 94 V HA 0.504 4.624 4.120 0.000 0.000 0.286 94 V C 0.301 176.329 176.094 -0.109 0.000 1.015 94 V CA -0.826 61.406 62.300 -0.114 0.000 0.834 94 V CB 1.208 32.984 31.823 -0.077 0.000 1.009 94 V HN 0.600 nan 8.190 nan 0.000 0.428 95 A N 6.575 129.351 122.820 -0.074 0.000 2.354 95 A HA 0.826 5.146 4.320 0.000 0.000 0.269 95 A C -0.428 177.132 177.584 -0.041 0.000 1.109 95 A CA -0.176 51.832 52.037 -0.048 0.000 0.800 95 A CB 0.358 19.351 19.000 -0.013 0.000 1.045 95 A HN 0.798 nan 8.150 nan 0.000 0.489 96 L N 1.800 122.994 121.223 -0.049 0.000 2.330 96 L HA 0.467 4.807 4.340 0.000 0.000 0.271 96 L C 0.778 177.606 176.870 -0.070 0.000 1.013 96 L CA -0.955 53.851 54.840 -0.057 0.000 0.816 96 L CB 0.944 42.959 42.059 -0.072 0.000 1.287 96 L HN 0.916 nan 8.230 nan 0.000 0.435 97 E N 1.252 121.410 120.200 -0.070 0.000 3.484 97 E HA -0.364 3.986 4.350 0.000 0.000 0.416 97 E C 1.078 177.618 176.600 -0.100 0.000 1.593 97 E CA 2.007 58.349 56.400 -0.097 0.000 1.570 97 E CB -0.645 28.966 29.700 -0.147 0.000 1.551 97 E HN 0.668 nan 8.360 nan 0.000 0.437 98 K N 0.985 121.261 120.400 -0.206 0.000 2.360 98 K HA -0.010 4.310 4.320 0.000 0.000 0.201 98 K C 1.710 178.374 176.600 0.106 0.000 1.046 98 K CA 1.104 57.300 56.287 -0.152 0.000 0.940 98 K CB -0.087 32.147 32.500 -0.445 0.000 0.748 98 K HN 0.417 nan 8.250 nan 0.000 0.465 99 A N 0.536 123.406 122.820 0.083 0.000 2.345 99 A HA 0.060 4.380 4.320 0.000 0.000 0.225 99 A C 1.670 179.368 177.584 0.189 0.000 1.243 99 A CA 0.123 52.289 52.037 0.215 0.000 0.875 99 A CB -0.193 18.851 19.000 0.074 0.000 0.929 99 A HN 0.093 nan 8.150 nan 0.000 0.502 100 T N 0.376 115.007 114.554 0.130 0.000 2.699 100 T HA -0.196 4.154 4.350 0.000 0.000 0.268 100 T C 1.991 176.772 174.700 0.135 0.000 1.036 100 T CA 1.946 64.096 62.100 0.083 0.000 1.147 100 T CB -0.207 68.678 68.868 0.029 0.000 0.862 100 T HN 0.430 nan 8.240 nan 0.000 0.446 101 R N 0.510 121.157 120.500 0.244 0.000 2.285 101 R HA 0.100 4.440 4.340 0.000 0.000 0.213 101 R C 2.145 178.674 176.300 0.381 0.000 1.068 101 R CA 0.147 56.396 56.100 0.248 0.000 1.004 101 R CB -0.975 29.395 30.300 0.116 0.000 0.873 101 R HN 0.232 nan 8.270 nan 0.000 0.467 102 V N 0.669 120.804 119.914 0.369 0.000 2.867 102 V HA -0.178 3.942 4.120 0.000 0.000 0.260 102 V C 1.884 178.036 176.094 0.097 0.000 1.099 102 V CA 1.617 63.966 62.300 0.083 0.000 1.122 102 V CB -0.212 31.449 31.823 -0.271 0.000 0.708 102 V HN 0.303 nan 8.190 nan 0.000 0.490 103 V N -1.574 118.394 119.914 0.090 0.000 2.594 103 V HA -0.321 3.799 4.120 0.000 0.000 0.253 103 V C 2.261 178.402 176.094 0.078 0.000 1.069 103 V CA 2.280 64.617 62.300 0.061 0.000 1.082 103 V CB -1.205 30.617 31.823 -0.001 0.000 0.680 103 V HN 0.686 nan 8.190 nan 0.000 0.469 104 Q N 0.988 120.845 119.800 0.095 0.000 2.268 104 Q HA -0.247 4.093 4.340 0.000 0.000 0.210 104 Q C 2.102 178.164 176.000 0.103 0.000 0.988 104 Q CA 2.288 58.144 55.803 0.089 0.000 0.883 104 Q CB -0.298 28.501 28.738 0.101 0.000 0.911 104 Q HN 0.790 nan 8.270 nan 0.000 0.430 105 A N -0.180 122.718 122.820 0.129 0.000 2.021 105 A HA 0.030 4.350 4.320 0.000 0.000 0.216 105 A C 1.825 179.574 177.584 0.276 0.000 1.163 105 A CA 0.442 52.581 52.037 0.170 0.000 0.676 105 A CB -0.071 19.019 19.000 0.149 0.000 0.818 105 A HN 0.395 nan 8.150 nan 0.000 0.453 106 L N -0.845 120.487 121.223 0.182 0.000 2.253 106 L HA 0.055 4.395 4.340 0.000 0.000 0.205 106 L C 2.255 179.172 176.870 0.078 0.000 1.078 106 L CA 0.277 55.183 54.840 0.110 0.000 0.805 106 L CB -0.485 41.635 42.059 0.101 0.000 0.963 106 L HN 0.288 nan 8.230 nan 0.000 0.459 107 L N 0.831 122.101 121.223 0.078 0.000 2.051 107 L HA -0.179 4.161 4.340 0.000 0.000 0.214 107 L C -0.209 176.701 176.870 0.067 0.000 1.076 107 L CA 1.523 56.401 54.840 0.064 0.000 0.758 107 L CB -1.804 40.286 42.059 0.052 0.000 0.890 107 L HN 0.321 nan 8.230 nan 0.000 0.433 108 P HA 0.065 nan 4.420 nan 0.000 0.245 108 P C 0.381 177.742 177.300 0.102 0.000 1.206 108 P CA 0.469 63.621 63.100 0.088 0.000 0.781 108 P CB 0.124 31.877 31.700 0.089 0.000 0.994 109 A N 0.790 123.668 122.820 0.098 0.000 2.425 109 A HA 0.485 4.805 4.320 0.000 0.000 0.242 109 A C 0.996 178.611 177.584 0.053 0.000 1.077 109 A CA 0.109 52.188 52.037 0.071 0.000 0.781 109 A CB -0.429 18.514 19.000 -0.095 0.000 1.020 109 A HN 0.207 nan 8.150 nan 0.000 0.494 110 G N 0.517 109.354 108.800 0.062 0.000 2.554 110 G HA2 0.458 4.418 3.960 0.000 0.000 0.238 110 G HA3 0.458 4.418 3.960 0.000 0.000 0.238 110 G C -0.211 174.706 174.900 0.029 0.000 1.259 110 G CA -0.076 45.085 45.100 0.101 0.000 0.843 110 G HN 0.708 nan 8.290 nan 0.000 0.582 111 K N -0.515 119.914 120.400 0.048 0.000 2.400 111 K HA 0.559 4.879 4.320 0.000 0.000 0.246 111 K C -0.508 176.020 176.600 -0.119 0.000 0.995 111 K CA -0.679 55.551 56.287 -0.095 0.000 0.840 111 K CB 2.485 34.898 32.500 -0.145 0.000 1.293 111 K HN 0.618 nan 8.250 nan 0.000 0.445 112 E N 1.198 121.207 120.200 -0.318 0.000 2.272 112 E HA 0.423 4.773 4.350 0.000 0.000 0.269 112 E C -1.418 174.926 176.600 -0.427 0.000 0.877 112 E CA -0.629 55.651 56.400 -0.199 0.000 0.755 112 E CB 1.018 30.700 29.700 -0.029 0.000 1.192 112 E HN 0.455 nan 8.360 nan 0.000 0.422 113 Y N 0.834 121.088 120.300 -0.077 0.000 2.605 113 Y HA 0.532 5.082 4.550 0.000 0.000 0.343 113 Y C -0.646 175.154 175.900 -0.167 0.000 1.036 113 Y CA -0.957 57.074 58.100 -0.116 0.000 1.065 113 Y CB 2.111 40.479 38.460 -0.152 0.000 1.288 113 Y HN 0.237 nan 8.280 nan 0.000 0.481 114 V N 2.098 122.008 119.914 -0.007 0.000 2.378 114 V HA 0.835 4.955 4.120 0.000 0.000 0.288 114 V C -0.498 175.469 176.094 -0.210 0.000 1.016 114 V CA -0.566 61.659 62.300 -0.125 0.000 0.840 114 V CB 0.993 32.784 31.823 -0.053 0.000 0.994 114 V HN 0.869 nan 8.190 nan 0.000 0.431 115 A N 4.991 127.513 122.820 -0.496 0.000 2.384 115 A HA 0.942 5.262 4.320 0.000 0.000 0.312 115 A C -1.363 176.046 177.584 -0.293 0.000 1.113 115 A CA -0.664 51.101 52.037 -0.454 0.000 0.779 115 A CB 1.695 20.296 19.000 -0.666 0.000 1.307 115 A HN 0.760 nan 8.150 nan 0.000 0.436 116 L N 1.961 123.119 121.223 -0.108 0.000 2.316 116 L HA 0.622 4.962 4.340 0.000 0.000 0.280 116 L C -0.338 176.551 176.870 0.032 0.000 1.006 116 L CA -0.237 54.604 54.840 0.002 0.000 0.836 116 L CB 1.049 43.107 42.059 -0.001 0.000 1.221 116 L HN 0.807 nan 8.230 nan 0.000 0.418 117 M N 4.760 124.431 119.600 0.119 0.000 2.238 117 M HA 0.343 4.823 4.480 0.000 0.000 0.350 117 M C -1.365 174.928 176.300 -0.012 0.000 1.138 117 M CA -0.368 54.965 55.300 0.054 0.000 1.040 117 M CB 0.745 33.410 32.600 0.107 0.000 1.639 117 M HN 0.687 nan 8.290 nan 0.000 0.451 118 H N 6.738 125.690 119.070 -0.197 0.000 2.623 118 H HA 0.377 4.933 4.556 0.000 0.000 0.299 118 H C -1.517 173.798 175.328 -0.022 0.000 1.052 118 H CA -0.461 55.519 56.048 -0.113 0.000 1.231 118 H CB 0.728 30.395 29.762 -0.160 0.000 1.389 118 H HN 0.784 nan 8.280 nan 0.000 0.469 119 L N 4.904 125.948 121.223 -0.298 0.000 2.416 119 L HA 0.024 4.364 4.340 0.000 0.000 0.272 119 L C 1.089 177.952 176.870 -0.011 0.000 1.161 119 L CA -0.486 54.239 54.840 -0.190 0.000 0.845 119 L CB 0.622 42.577 42.059 -0.174 0.000 1.119 119 L HN 0.655 nan 8.230 nan 0.000 0.464 120 H N 1.651 120.759 119.070 0.063 0.000 2.543 120 H HA 0.285 4.841 4.556 0.000 0.000 0.269 120 H C 0.696 176.051 175.328 0.046 0.000 1.005 120 H CA 0.118 56.234 56.048 0.113 0.000 1.146 120 H CB 0.109 29.939 29.762 0.114 0.000 1.353 120 H HN 0.698 nan 8.280 nan 0.000 0.595 121 G N -0.750 108.105 108.800 0.093 0.000 2.600 121 G HA2 0.252 4.213 3.960 0.000 0.000 0.293 121 G HA3 0.252 4.213 3.960 0.000 0.000 0.293 121 G C -1.608 173.289 174.900 -0.004 0.000 1.408 121 G CA -0.861 44.267 45.100 0.046 0.000 0.782 121 G HN -0.006 nan 8.290 nan 0.000 0.482 122 D N 0.837 121.236 120.400 -0.001 0.000 2.280 122 D HA 0.483 5.123 4.640 0.000 0.000 0.236 122 D C 0.109 176.399 176.300 -0.016 0.000 1.082 122 D CA -0.009 53.983 54.000 -0.014 0.000 0.834 122 D CB 2.073 42.870 40.800 -0.004 0.000 1.100 122 D HN 0.611 nan 8.370 nan 0.000 0.486 123 V N -0.254 119.645 119.914 -0.026 0.000 2.971 123 V HA 0.558 4.678 4.120 0.000 0.000 0.309 123 V C -2.847 173.233 176.094 -0.024 0.000 1.130 123 V CA -2.331 59.955 62.300 -0.024 0.000 0.964 123 V CB 1.614 33.417 31.823 -0.033 0.000 1.029 123 V HN 0.170 nan 8.190 nan 0.000 0.427 124 P HA 0.141 nan 4.420 nan 0.000 0.262 124 P C 0.825 178.114 177.300 -0.019 0.000 1.182 124 P CA 0.282 63.374 63.100 -0.014 0.000 0.761 124 P CB 0.678 32.372 31.700 -0.010 0.000 0.795 125 E N 2.454 122.645 120.200 -0.016 0.000 2.097 125 E HA -0.288 4.062 4.350 0.000 0.000 0.196 125 E C 1.042 177.633 176.600 -0.016 0.000 1.000 125 E CA 1.789 58.179 56.400 -0.017 0.000 0.804 125 E CB 0.003 29.697 29.700 -0.009 0.000 0.740 125 E HN 0.547 nan 8.360 nan 0.000 0.454 126 D N 0.264 120.658 120.400 -0.010 0.000 2.219 126 D HA -0.203 4.438 4.640 0.000 0.000 0.205 126 D C 1.789 178.083 176.300 -0.009 0.000 0.970 126 D CA 0.960 54.956 54.000 -0.006 0.000 0.851 126 D CB -0.328 40.470 40.800 -0.003 0.000 0.943 126 D HN 0.169 nan 8.370 nan 0.000 0.488 127 K N 0.437 120.829 120.400 -0.013 0.000 2.076 127 K HA 0.015 4.335 4.320 0.000 0.000 0.204 127 K C 2.236 178.823 176.600 -0.021 0.000 1.051 127 K CA 0.515 56.794 56.287 -0.013 0.000 0.949 127 K CB -0.078 32.414 32.500 -0.014 0.000 0.726 127 K HN 0.112 nan 8.250 nan 0.000 0.443 128 I N 1.344 121.893 120.570 -0.035 0.000 2.208 128 I HA -0.324 3.846 4.170 0.000 0.000 0.245 128 I C 2.219 178.300 176.117 -0.060 0.000 1.097 128 I CA 1.354 62.617 61.300 -0.061 0.000 1.363 128 I CB -0.293 37.663 38.000 -0.073 0.000 1.051 128 I HN 0.188 nan 8.210 nan 0.000 0.413 129 I N 0.151 120.699 120.570 -0.038 0.000 2.226 129 I HA -0.286 3.884 4.170 0.000 0.000 0.245 129 I C 2.653 178.767 176.117 -0.006 0.000 1.100 129 I CA 1.182 62.467 61.300 -0.025 0.000 1.374 129 I CB -0.359 37.637 38.000 -0.008 0.000 1.057 129 I HN 0.275 nan 8.210 nan 0.000 0.413 130 Q N 0.927 120.727 119.800 0.000 0.000 2.172 130 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 130 Q C 2.069 178.087 176.000 0.030 0.000 0.964 130 Q CA 1.604 57.415 55.803 0.013 0.000 0.855 130 Q CB -0.292 28.450 28.738 0.008 0.000 0.918 130 Q HN 0.339 nan 8.270 nan 0.000 0.444 131 V N 0.226 120.161 119.914 0.034 0.000 2.358 131 V HA -0.231 3.889 4.120 0.000 0.000 0.246 131 V C 2.247 178.450 176.094 0.181 0.000 1.047 131 V CA 1.883 64.240 62.300 0.094 0.000 1.035 131 V CB -0.492 31.376 31.823 0.074 0.000 0.658 131 V HN 0.410 nan 8.190 nan 0.000 0.452 132 M N -0.725 118.909 119.600 0.056 0.000 2.175 132 M HA -0.185 4.295 4.480 0.000 0.000 0.264 132 M C 2.223 178.591 176.300 0.114 0.000 1.063 132 M CA 1.719 57.030 55.300 0.019 0.000 1.119 132 M CB -0.469 32.026 32.600 -0.174 0.000 1.377 132 M HN 0.193 nan 8.290 nan 0.000 0.415 133 K N 0.340 120.786 120.400 0.078 0.000 2.209 133 K HA -0.157 4.163 4.320 0.000 0.000 0.204 133 K C 1.679 178.330 176.600 0.085 0.000 1.048 133 K CA 1.150 57.484 56.287 0.078 0.000 0.940 133 K CB -0.105 32.426 32.500 0.050 0.000 0.729 133 K HN 0.446 nan 8.250 nan 0.000 0.451 134 E N -0.235 120.019 120.200 0.090 0.000 2.204 134 E HA -0.137 4.213 4.350 0.000 0.000 0.194 134 E C 1.034 177.582 176.600 -0.087 0.000 0.989 134 E CA 0.798 57.189 56.400 -0.015 0.000 0.824 134 E CB -0.025 29.628 29.700 -0.079 0.000 0.756 134 E HN 0.302 nan 8.360 nan 0.000 0.477 135 F N 1.490 121.423 119.950 -0.029 0.000 2.769 135 F HA 0.087 4.614 4.527 0.000 0.000 0.304 135 F C 0.734 176.524 175.800 -0.016 0.000 1.158 135 F CA 0.126 58.112 58.000 -0.024 0.000 1.398 135 F CB 0.209 39.193 39.000 -0.027 0.000 1.094 135 F HN -0.204 nan 8.300 nan 0.000 0.553 136 E N 0.206 120.474 120.200 0.114 0.000 2.283 136 E HA 0.479 4.829 4.350 0.000 0.000 0.278 136 E C 0.684 177.301 176.600 0.029 0.000 1.027 136 E CA 0.205 56.655 56.400 0.083 0.000 0.843 136 E CB 1.113 30.873 29.700 0.100 0.000 1.062 136 E HN 0.316 nan 8.360 nan 0.000 0.401 137 G N 2.792 111.595 108.800 0.006 0.000 2.472 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.205 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.205 137 G C -0.702 174.163 174.900 -0.059 0.000 1.270 137 G CA -0.643 44.444 45.100 -0.021 0.000 0.974 137 G HN 0.554 nan 8.290 nan 0.000 0.542 138 E N 0.422 120.592 120.200 -0.051 0.000 2.257 138 E HA 0.525 4.875 4.350 0.000 0.000 0.278 138 E C 0.748 177.316 176.600 -0.053 0.000 1.049 138 E CA -0.014 56.354 56.400 -0.053 0.000 0.876 138 E CB 0.194 29.873 29.700 -0.036 0.000 1.035 138 E HN 0.908 nan 8.360 nan 0.000 0.419 139 I N 0.970 121.519 120.570 -0.035 0.000 2.892 139 I HA 0.519 4.690 4.170 0.000 0.000 0.306 139 I C -0.575 175.539 176.117 -0.005 0.000 1.078 139 I CA -1.346 59.934 61.300 -0.033 0.000 1.032 139 I CB 1.686 39.702 38.000 0.026 0.000 1.229 139 I HN 0.329 nan 8.210 nan 0.000 0.435 140 I N 3.130 123.685 120.570 -0.024 0.000 2.352 140 I HA 0.316 4.486 4.170 0.000 0.000 0.290 140 I C -0.192 175.952 176.117 0.045 0.000 1.036 140 I CA 0.129 61.425 61.300 -0.006 0.000 1.336 140 I CB 0.993 38.966 38.000 -0.046 0.000 1.407 140 I HN 0.617 nan 8.210 nan 0.000 0.497 141 Q N 6.774 126.628 119.800 0.090 0.000 2.269 141 Q HA 0.329 4.669 4.340 0.000 0.000 0.263 141 Q C -0.864 175.217 176.000 0.134 0.000 0.983 141 Q CA -0.856 55.050 55.803 0.171 0.000 0.777 141 Q CB 1.885 30.745 28.738 0.204 0.000 1.273 141 Q HN 0.585 nan 8.270 nan 0.000 0.440 142 R N 4.588 125.171 120.500 0.138 0.000 2.390 142 R HA 0.365 4.705 4.340 0.000 0.000 0.291 142 R C -2.075 174.237 176.300 0.019 0.000 1.070 142 R CA -1.131 55.012 56.100 0.071 0.000 1.014 142 R CB 0.612 30.950 30.300 0.062 0.000 1.007 142 R HN 0.382 nan 8.270 nan 0.000 0.466 143 P HA 0.046 nan 4.420 nan 0.000 0.268 143 P C -2.577 174.606 177.300 -0.196 0.000 1.208 143 P CA -0.921 62.113 63.100 -0.110 0.000 0.777 143 P CB 0.207 31.883 31.700 -0.039 0.000 0.875 144 P HA 0.093 nan 4.420 nan 0.000 0.274 144 P C 1.203 178.399 177.300 -0.174 0.000 1.260 144 P CA -0.187 62.726 63.100 -0.311 0.000 0.793 144 P CB 0.829 32.250 31.700 -0.466 0.000 1.048 145 L N 0.011 121.151 121.223 -0.138 0.000 2.191 145 L HA -0.128 4.212 4.340 0.000 0.000 0.212 145 L C 2.572 179.397 176.870 -0.075 0.000 1.103 145 L CA 1.400 56.186 54.840 -0.090 0.000 0.769 145 L CB -0.666 41.346 42.059 -0.078 0.000 0.908 145 L HN 0.442 nan 8.230 nan 0.000 0.438 146 R N -0.563 119.886 120.500 -0.084 0.000 2.313 146 R HA 0.090 4.431 4.340 0.000 0.000 0.199 146 R C 0.541 176.815 176.300 -0.044 0.000 0.958 146 R CA -0.047 56.020 56.100 -0.056 0.000 1.047 146 R CB -0.492 29.780 30.300 -0.048 0.000 0.955 146 R HN 0.082 nan 8.270 nan 0.000 0.481 147 S N 1.256 116.921 115.700 -0.059 0.000 2.552 147 S HA 0.146 4.617 4.470 0.000 0.000 0.289 147 S C 1.249 175.840 174.600 -0.014 0.000 1.304 147 S CA 0.100 58.280 58.200 -0.033 0.000 1.063 147 S CB 1.504 64.677 63.200 -0.046 0.000 0.848 147 S HN 0.483 nan 8.310 nan 0.000 0.499 148 A N 3.594 126.416 122.820 0.003 0.000 1.969 148 A HA 0.104 4.424 4.320 0.000 0.000 0.218 148 A C 1.112 178.698 177.584 0.002 0.000 1.169 148 A CA 1.065 53.103 52.037 0.003 0.000 0.635 148 A CB -0.562 18.445 19.000 0.011 0.000 0.810 148 A HN 0.809 nan 8.150 nan 0.000 0.445 149 V N -2.326 117.592 119.914 0.006 0.000 3.109 149 V HA 0.493 4.613 4.120 0.000 0.000 0.317 149 V C 0.118 176.212 176.094 0.000 0.000 1.074 149 V CA -1.380 60.924 62.300 0.006 0.000 1.033 149 V CB 1.037 32.868 31.823 0.014 0.000 1.111 149 V HN 0.455 nan 8.190 nan 0.000 0.458 150 K N 1.645 122.046 120.400 0.001 0.000 2.485 150 K HA 0.094 4.414 4.320 0.000 0.000 0.277 150 K C -0.101 176.498 176.600 -0.002 0.000 0.990 150 K CA 0.157 56.442 56.287 -0.002 0.000 0.994 150 K CB 0.112 32.612 32.500 0.000 0.000 0.906 150 K HN 0.804 nan 8.250 nan 0.000 0.488 151 R N 3.236 123.731 120.500 -0.007 0.000 3.710 151 R HA 0.107 4.447 4.340 0.000 0.000 0.201 151 R C -0.019 176.282 176.300 0.001 0.000 1.641 151 R CA -0.030 56.064 56.100 -0.009 0.000 1.390 151 R CB -0.146 30.142 30.300 -0.019 0.000 1.341 151 R HN 0.393 nan 8.270 nan 0.000 0.728 152 R N 1.035 121.540 120.500 0.007 0.000 2.540 152 R HA 0.310 4.651 4.340 0.000 0.000 0.287 152 R C -0.019 176.291 176.300 0.018 0.000 0.980 152 R CA -0.914 55.193 56.100 0.011 0.000 0.966 152 R CB 1.361 31.667 30.300 0.010 0.000 1.106 152 R HN 0.219 nan 8.270 nan 0.000 0.480 153 L N 4.419 125.652 121.223 0.017 0.000 2.601 153 L HA -0.004 4.336 4.340 0.000 0.000 0.277 153 L C 0.773 177.656 176.870 0.022 0.000 1.219 153 L CA 0.722 55.574 54.840 0.020 0.000 0.915 153 L CB -0.413 41.651 42.059 0.009 0.000 1.160 153 L HN 0.583 nan 8.230 nan 0.000 0.494 154 R N 1.331 121.850 120.500 0.033 0.000 2.836 154 R HA 0.729 5.069 4.340 0.000 0.000 0.269 154 R C -0.847 175.474 176.300 0.036 0.000 1.010 154 R CA -0.868 55.252 56.100 0.034 0.000 0.930 154 R CB 1.685 32.011 30.300 0.044 0.000 1.218 154 R HN 0.490 nan 8.270 nan 0.000 0.473 155 T N -0.319 114.251 114.554 0.027 0.000 2.895 155 T HA 0.641 4.991 4.350 0.000 0.000 0.283 155 T C -0.245 174.468 174.700 0.022 0.000 1.014 155 T CA -0.997 61.114 62.100 0.019 0.000 1.037 155 T CB 1.466 70.336 68.868 0.003 0.000 1.006 155 T HN 0.486 nan 8.240 nan 0.000 0.468 156 R N 1.476 121.983 120.500 0.013 0.000 2.740 156 R HA 0.438 4.778 4.340 0.000 0.000 0.273 156 R C -0.884 175.376 176.300 -0.066 0.000 0.998 156 R CA -0.911 55.185 56.100 -0.007 0.000 0.900 156 R CB 2.561 32.877 30.300 0.027 0.000 1.223 156 R HN 0.680 nan 8.270 nan 0.000 0.466 157 K N 1.160 121.466 120.400 -0.157 0.000 2.201 157 K HA 0.375 4.695 4.320 0.000 0.000 0.278 157 K C -0.484 175.843 176.600 -0.455 0.000 1.027 157 K CA -0.523 55.569 56.287 -0.325 0.000 0.909 157 K CB 1.761 33.962 32.500 -0.498 0.000 1.062 157 K HN 0.149 nan 8.250 nan 0.000 0.465 158 V N 5.186 124.911 119.914 -0.315 0.000 2.311 158 V HA 0.095 4.215 4.120 0.000 0.000 0.275 158 V C 0.215 176.178 176.094 -0.219 0.000 1.022 158 V CA -0.412 61.756 62.300 -0.219 0.000 0.830 158 V CB 0.286 32.096 31.823 -0.023 0.000 1.012 158 V HN 0.779 nan 8.190 nan 0.000 0.452 159 Y N 4.954 125.248 120.300 -0.010 0.000 2.242 159 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 159 Y C 0.729 176.757 175.900 0.212 0.000 1.137 159 Y CA 1.211 59.360 58.100 0.082 0.000 1.181 159 Y CB 0.065 38.595 38.460 0.117 0.000 0.989 159 Y HN 0.741 nan 8.280 nan 0.000 0.527 160 Y N -3.453 116.980 120.300 0.221 0.000 2.687 160 Y HA 0.613 5.163 4.550 0.000 0.000 0.338 160 Y C -1.771 174.235 175.900 0.176 0.000 1.189 160 Y CA -2.561 55.640 58.100 0.168 0.000 1.097 160 Y CB 0.594 39.144 38.460 0.151 0.000 1.342 160 Y HN -0.236 nan 8.280 nan 0.000 0.461 161 I N 2.026 122.784 120.570 0.313 0.000 2.534 161 I HA 0.413 4.584 4.170 0.000 0.000 0.288 161 I C -1.248 175.036 176.117 0.278 0.000 1.077 161 I CA -0.644 60.819 61.300 0.272 0.000 1.051 161 I CB 2.325 40.412 38.000 0.145 0.000 1.234 161 I HN 0.761 nan 8.210 nan 0.000 0.425 162 E N 5.764 126.157 120.200 0.322 0.000 2.244 162 E HA 0.412 4.762 4.350 0.000 0.000 0.260 162 E C -1.477 175.263 176.600 0.235 0.000 0.884 162 E CA -0.630 55.909 56.400 0.233 0.000 0.777 162 E CB 2.354 32.184 29.700 0.216 0.000 1.197 162 E HN 0.335 nan 8.360 nan 0.000 0.416 163 V N 6.533 126.536 119.914 0.149 0.000 2.508 163 V HA 0.042 4.162 4.120 0.000 0.000 0.281 163 V C 1.204 177.373 176.094 0.124 0.000 1.041 163 V CA 0.370 62.754 62.300 0.139 0.000 1.016 163 V CB 0.951 32.803 31.823 0.048 0.000 0.984 163 V HN 0.812 nan 8.190 nan 0.000 0.478 164 L N 3.259 124.565 121.223 0.139 0.000 2.269 164 L HA 0.386 4.726 4.340 0.000 0.000 0.200 164 L C 0.832 177.744 176.870 0.069 0.000 1.069 164 L CA 0.750 55.647 54.840 0.095 0.000 0.804 164 L CB 0.238 42.352 42.059 0.091 0.000 0.987 164 L HN 0.610 nan 8.230 nan 0.000 0.468 165 E N -0.285 119.959 120.200 0.072 0.000 2.372 165 E HA 0.439 4.789 4.350 0.000 0.000 0.279 165 E C -1.502 175.126 176.600 0.045 0.000 0.946 165 E CA -0.539 55.891 56.400 0.050 0.000 0.769 165 E CB 3.023 32.748 29.700 0.043 0.000 1.230 165 E HN -0.120 nan 8.360 nan 0.000 0.442 166 I N 2.053 122.640 120.570 0.028 0.000 2.436 166 I HA 0.326 4.496 4.170 0.000 0.000 0.289 166 I C -0.527 175.598 176.117 0.013 0.000 1.010 166 I CA -0.329 60.980 61.300 0.015 0.000 1.098 166 I CB 1.564 39.566 38.000 0.003 0.000 1.266 166 I HN 0.620 nan 8.210 nan 0.000 0.434 167 E N 4.687 124.893 120.200 0.011 0.000 2.402 167 E HA 0.509 4.860 4.350 0.000 0.000 0.244 167 E C 0.495 177.098 176.600 0.007 0.000 0.945 167 E CA -0.140 56.269 56.400 0.014 0.000 0.774 167 E CB 1.014 30.729 29.700 0.025 0.000 1.296 167 E HN 0.885 nan 8.360 nan 0.000 0.414 168 G N 4.082 112.882 108.800 -0.000 0.000 2.561 168 G HA2 -0.385 3.575 3.960 0.000 0.000 0.289 168 G HA3 -0.385 3.575 3.960 0.000 0.000 0.289 168 G C 0.557 175.430 174.900 -0.045 0.000 1.169 168 G CA 0.266 45.361 45.100 -0.009 0.000 0.980 168 G HN 0.602 nan 8.290 nan 0.000 0.550 169 R N 1.195 121.640 120.500 -0.091 0.000 2.334 169 R HA 0.216 4.556 4.340 0.000 0.000 0.220 169 R C -0.493 175.653 176.300 -0.258 0.000 0.917 169 R CA 0.097 56.073 56.100 -0.207 0.000 1.073 169 R CB 0.121 30.218 30.300 -0.339 0.000 1.056 169 R HN 0.337 nan 8.270 nan 0.000 0.506 170 D N 0.583 120.916 120.400 -0.111 0.000 2.249 170 D HA 0.176 4.816 4.640 0.000 0.000 0.246 170 D C -0.739 175.554 176.300 -0.010 0.000 1.114 170 D CA -0.121 53.857 54.000 -0.037 0.000 0.854 170 D CB 2.140 42.964 40.800 0.040 0.000 1.132 170 D HN -0.224 nan 8.370 nan 0.000 0.461 171 V N 3.800 123.723 119.914 0.015 0.000 2.376 171 V HA 0.223 4.343 4.120 0.000 0.000 0.287 171 V C -0.267 175.929 176.094 0.169 0.000 1.015 171 V CA -0.898 61.437 62.300 0.058 0.000 0.834 171 V CB 1.595 33.421 31.823 0.005 0.000 1.001 171 V HN 0.324 nan 8.190 nan 0.000 0.428 172 L N 7.568 128.879 121.223 0.147 0.000 2.276 172 L HA 0.796 5.136 4.340 0.000 0.000 0.286 172 L C -0.623 176.401 176.870 0.257 0.000 1.061 172 L CA 0.279 55.210 54.840 0.151 0.000 0.807 172 L CB 0.572 42.677 42.059 0.076 0.000 1.177 172 L HN 0.617 nan 8.230 nan 0.000 0.429 173 F N 2.916 122.875 119.950 0.015 0.000 2.685 173 F HA 0.709 5.236 4.527 0.000 0.000 0.315 173 F C -0.975 174.858 175.800 0.055 0.000 1.126 173 F CA -1.198 56.821 58.000 0.031 0.000 0.950 173 F CB 1.289 40.299 39.000 0.016 0.000 1.360 173 F HN 0.461 nan 8.300 nan 0.000 0.469 174 R N 1.618 122.213 120.500 0.159 0.000 2.711 174 R HA 0.851 5.191 4.340 0.000 0.000 0.284 174 R C -2.122 174.297 176.300 0.198 0.000 0.968 174 R CA -1.042 55.099 56.100 0.069 0.000 0.924 174 R CB 2.184 32.578 30.300 0.158 0.000 1.162 174 R HN 0.866 nan 8.270 nan 0.000 0.465 175 V N 2.522 122.476 119.914 0.067 0.000 2.851 175 V HA 0.728 4.848 4.120 0.000 0.000 0.307 175 V C -1.050 174.912 176.094 -0.220 0.000 1.129 175 V CA -0.323 61.978 62.300 0.001 0.000 0.932 175 V CB 2.010 33.935 31.823 0.169 0.000 1.024 175 V HN 0.896 nan 8.190 nan 0.000 0.426 176 G N 4.765 113.107 108.800 -0.764 0.000 2.368 176 G HA2 0.689 4.650 3.960 0.000 0.000 0.320 176 G HA3 0.689 4.650 3.960 0.000 0.000 0.320 176 G C -0.813 174.010 174.900 -0.127 0.000 1.158 176 G CA 0.002 44.726 45.100 -0.627 0.000 0.912 176 G HN 1.629 nan 8.290 nan 0.000 0.456 177 V N -0.211 119.776 119.914 0.121 0.000 3.114 177 V HA 0.715 4.835 4.120 0.000 0.000 0.308 177 V C -0.283 175.948 176.094 0.228 0.000 1.168 177 V CA -1.292 61.065 62.300 0.095 0.000 1.015 177 V CB 1.811 33.663 31.823 0.049 0.000 1.050 177 V HN 0.836 nan 8.190 nan 0.000 0.433 178 E N 2.010 122.250 120.200 0.067 0.000 2.390 178 E HA 0.578 4.929 4.350 0.000 0.000 0.261 178 E C 0.414 177.074 176.600 0.100 0.000 1.076 178 E CA -0.068 56.438 56.400 0.177 0.000 0.905 178 E CB 1.512 31.231 29.700 0.032 0.000 0.984 178 E HN 1.355 nan 8.360 nan 0.000 0.427 179 A N 2.284 125.166 122.820 0.103 0.000 2.531 179 A HA 0.374 4.694 4.320 0.000 0.000 0.236 179 A C 1.115 178.708 177.584 0.015 0.000 1.062 179 A CA 0.709 52.778 52.037 0.053 0.000 0.760 179 A CB -0.411 18.625 19.000 0.060 0.000 0.995 179 A HN 1.087 nan 8.150 nan 0.000 0.501 180 G N 1.368 110.134 108.800 -0.057 0.000 2.157 180 G HA2 -0.168 3.792 3.960 0.000 0.000 0.239 180 G HA3 -0.168 3.792 3.960 0.000 0.000 0.239 180 G C 0.267 175.107 174.900 -0.099 0.000 0.982 180 G CA 0.382 45.438 45.100 -0.072 0.000 0.650 180 G HN 1.283 nan 8.290 nan 0.000 0.527 181 T N 1.224 115.694 114.554 -0.140 0.000 2.744 181 T HA 0.529 4.880 4.350 0.000 0.000 0.291 181 T C -0.494 174.075 174.700 -0.218 0.000 0.957 181 T CA -0.170 61.892 62.100 -0.063 0.000 1.002 181 T CB 0.822 69.679 68.868 -0.019 0.000 0.919 181 T HN 0.210 nan 8.240 nan 0.000 0.468 182 Y N 3.595 123.877 120.300 -0.029 0.000 2.383 182 Y HA 0.219 4.769 4.550 0.000 0.000 0.344 182 Y C 1.466 177.300 175.900 -0.111 0.000 0.986 182 Y CA -1.310 56.742 58.100 -0.080 0.000 1.175 182 Y CB 0.216 38.642 38.460 -0.057 0.000 1.152 182 Y HN 0.515 nan 8.280 nan 0.000 0.511 183 I N 1.862 122.348 120.570 -0.140 0.000 2.226 183 I HA -0.278 3.892 4.170 0.000 0.000 0.245 183 I C 2.476 178.566 176.117 -0.045 0.000 1.100 183 I CA 1.298 62.509 61.300 -0.148 0.000 1.374 183 I CB -0.791 36.987 38.000 -0.370 0.000 1.057 183 I HN 0.703 nan 8.210 nan 0.000 0.413 184 R N 1.051 121.536 120.500 -0.025 0.000 2.094 184 R HA -0.179 4.161 4.340 0.000 0.000 0.239 184 R C 2.473 178.766 176.300 -0.011 0.000 1.137 184 R CA 2.324 58.422 56.100 -0.003 0.000 0.943 184 R CB -0.047 30.258 30.300 0.009 0.000 0.850 184 R HN 0.282 nan 8.270 nan 0.000 0.433 185 S N 1.349 117.038 115.700 -0.017 0.000 2.368 185 S HA -0.138 4.332 4.470 0.000 0.000 0.225 185 S C 1.866 176.375 174.600 -0.152 0.000 1.030 185 S CA 1.095 59.220 58.200 -0.125 0.000 0.999 185 S CB -0.351 62.800 63.200 -0.081 0.000 0.844 185 S HN 0.358 nan 8.310 nan 0.000 0.459 186 L N 1.255 122.470 121.223 -0.014 0.000 2.013 186 L HA -0.158 4.182 4.340 0.000 0.000 0.212 186 L C 2.073 178.858 176.870 -0.141 0.000 1.073 186 L CA 1.763 56.597 54.840 -0.010 0.000 0.753 186 L CB -0.416 41.655 42.059 0.019 0.000 0.890 186 L HN 0.348 nan 8.230 nan 0.000 0.432 187 I N -1.082 119.443 120.570 -0.076 0.000 2.315 187 I HA -0.326 3.844 4.170 0.000 0.000 0.248 187 I C 2.466 178.518 176.117 -0.108 0.000 1.117 187 I CA 1.156 62.400 61.300 -0.094 0.000 1.404 187 I CB -0.400 37.606 38.000 0.010 0.000 1.071 187 I HN 0.388 nan 8.210 nan 0.000 0.419 188 H N 0.545 119.520 119.070 -0.158 0.000 2.353 188 H HA -0.212 4.344 4.556 0.000 0.000 0.300 188 H C 2.286 177.558 175.328 -0.094 0.000 1.090 188 H CA 2.009 57.971 56.048 -0.144 0.000 1.327 188 H CB -0.047 29.594 29.762 -0.201 0.000 1.383 188 H HN 0.289 nan 8.280 nan 0.000 0.508 189 H N -0.168 118.819 119.070 -0.139 0.000 2.389 189 H HA -0.059 4.497 4.556 0.000 0.000 0.299 189 H C 2.629 177.838 175.328 -0.198 0.000 1.081 189 H CA 1.455 57.432 56.048 -0.119 0.000 1.345 189 H CB -0.310 29.525 29.762 0.122 0.000 1.393 189 H HN 0.419 nan 8.280 nan 0.000 0.520 190 I N 0.136 120.502 120.570 -0.340 0.000 2.286 190 I HA -0.179 3.991 4.170 0.000 0.000 0.248 190 I C 2.681 178.665 176.117 -0.222 0.000 1.115 190 I CA 1.163 62.180 61.300 -0.471 0.000 1.392 190 I CB -0.472 37.160 38.000 -0.613 0.000 1.065 190 I HN 0.245 nan 8.210 nan 0.000 0.418 191 G N 1.108 109.769 108.800 -0.231 0.000 2.421 191 G HA2 -0.192 3.769 3.960 0.000 0.000 0.216 191 G HA3 -0.192 3.769 3.960 0.000 0.000 0.216 191 G C 1.700 176.506 174.900 -0.157 0.000 1.171 191 G CA 0.484 45.454 45.100 -0.215 0.000 0.775 191 G HN 0.262 nan 8.290 nan 0.000 0.543 192 L N 0.694 121.814 121.223 -0.170 0.000 2.056 192 L HA -0.027 4.313 4.340 0.000 0.000 0.207 192 L C 3.408 180.267 176.870 -0.018 0.000 1.078 192 L CA 0.953 55.737 54.840 -0.093 0.000 0.749 192 L CB -0.415 41.591 42.059 -0.089 0.000 0.901 192 L HN 0.297 nan 8.230 nan 0.000 0.433 193 A N -0.059 122.780 122.820 0.032 0.000 1.978 193 A HA -0.156 4.164 4.320 0.000 0.000 0.220 193 A C 2.180 179.782 177.584 0.029 0.000 1.170 193 A CA 1.496 53.581 52.037 0.079 0.000 0.636 193 A CB -0.580 18.561 19.000 0.235 0.000 0.810 193 A HN 0.418 nan 8.150 nan 0.000 0.448 194 L N -2.216 119.001 121.223 -0.010 0.000 2.509 194 L HA 0.196 4.537 4.340 0.000 0.000 0.222 194 L C 2.063 178.920 176.870 -0.021 0.000 1.123 194 L CA 0.580 55.406 54.840 -0.023 0.000 0.856 194 L CB -0.130 41.896 42.059 -0.055 0.000 0.985 194 L HN 0.596 nan 8.230 nan 0.000 0.456 195 G N 0.368 109.155 108.800 -0.022 0.000 2.640 195 G HA2 -0.394 3.566 3.960 0.000 0.000 0.226 195 G HA3 -0.394 3.566 3.960 0.000 0.000 0.226 195 G C 1.069 175.968 174.900 -0.003 0.000 1.222 195 G CA 0.708 45.803 45.100 -0.009 0.000 0.729 195 G HN 0.209 nan 8.290 nan 0.000 0.516 196 V N -0.190 119.719 119.914 -0.007 0.000 2.720 196 V HA 0.431 4.551 4.120 0.000 0.000 0.256 196 V C 1.792 177.909 176.094 0.037 0.000 1.082 196 V CA 1.602 63.915 62.300 0.022 0.000 1.101 196 V CB -1.115 30.716 31.823 0.014 0.000 0.693 196 V HN 2.586 nan 8.190 nan 0.000 0.479 197 G N -0.954 107.808 108.800 -0.062 0.000 2.699 197 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 197 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 197 G C -0.530 174.015 174.900 -0.593 0.000 1.301 197 G CA -0.504 44.496 45.100 -0.167 0.000 0.816 197 G HN 2.133 nan 8.290 nan 0.000 0.595 198 A N 1.187 123.533 122.820 -0.790 0.000 2.566 198 A HA 0.979 5.300 4.320 0.000 0.000 0.290 198 A C -0.726 176.766 177.584 -0.152 0.000 1.071 198 A CA 0.413 52.036 52.037 -0.689 0.000 0.658 198 A CB 1.521 20.337 19.000 -0.307 0.000 1.285 198 A HN 2.795 nan 8.150 nan 0.000 0.427 199 H N -0.225 118.829 119.070 -0.027 0.000 3.046 199 H HA 0.618 5.174 4.556 0.000 0.000 0.361 199 H C -1.296 174.095 175.328 0.106 0.000 1.235 199 H CA -0.805 55.310 56.048 0.113 0.000 1.146 199 H CB 1.141 31.037 29.762 0.223 0.000 1.859 199 H HN 0.892 nan 8.280 nan 0.000 0.548 200 M N 2.719 122.314 119.600 -0.008 0.000 2.188 200 M HA 0.142 4.622 4.480 0.000 0.000 0.354 200 M C 0.303 176.545 176.300 -0.097 0.000 1.342 200 M CA 0.247 55.507 55.300 -0.066 0.000 1.117 200 M CB 0.742 33.336 32.600 -0.010 0.000 1.670 200 M HN 0.748 nan 8.290 nan 0.000 0.466 201 S N 2.601 118.215 115.700 -0.143 0.000 2.506 201 S HA 0.302 4.772 4.470 0.000 0.000 0.219 201 S C 0.211 174.802 174.600 -0.016 0.000 1.031 201 S CA -0.333 57.824 58.200 -0.070 0.000 0.911 201 S CB 0.325 63.468 63.200 -0.096 0.000 0.812 201 S HN 0.826 nan 8.310 nan 0.000 0.497 202 E N -0.294 119.888 120.200 -0.030 0.000 2.352 202 E HA 0.634 4.984 4.350 0.000 0.000 0.280 202 E C -2.416 174.158 176.600 -0.044 0.000 0.930 202 E CA -0.733 55.654 56.400 -0.021 0.000 0.765 202 E CB 2.094 31.787 29.700 -0.011 0.000 1.219 202 E HN 0.213 nan 8.360 nan 0.000 0.434 203 L N 3.140 124.345 121.223 -0.030 0.000 2.493 203 L HA 0.601 4.941 4.340 0.000 0.000 0.265 203 L C -1.798 175.085 176.870 0.022 0.000 0.954 203 L CA -0.251 54.570 54.840 -0.032 0.000 0.844 203 L CB 1.853 43.876 42.059 -0.060 0.000 1.302 203 L HN 0.574 nan 8.230 nan 0.000 0.405 204 R N 3.506 124.039 120.500 0.056 0.000 2.574 204 R HA 0.584 4.924 4.340 0.000 0.000 0.288 204 R C -1.300 175.061 176.300 0.102 0.000 1.004 204 R CA -0.828 55.309 56.100 0.062 0.000 0.895 204 R CB 1.642 31.952 30.300 0.018 0.000 1.191 204 R HN 0.786 nan 8.270 nan 0.000 0.444 205 R N 1.926 122.448 120.500 0.036 0.000 2.221 205 R HA 0.159 4.499 4.340 0.000 0.000 0.327 205 R C 0.442 176.643 176.300 -0.165 0.000 1.033 205 R CA 0.095 56.075 56.100 -0.200 0.000 0.887 205 R CB 0.988 31.113 30.300 -0.291 0.000 1.057 205 R HN 0.832 nan 8.270 nan 0.000 0.455 206 T N 0.957 115.399 114.554 -0.186 0.000 3.044 206 T HA 0.288 4.638 4.350 0.000 0.000 0.250 206 T C 0.477 175.123 174.700 -0.090 0.000 1.081 206 T CA -0.105 61.939 62.100 -0.093 0.000 1.040 206 T CB 0.236 69.078 68.868 -0.045 0.000 0.962 206 T HN 0.507 nan 8.240 nan 0.000 0.506 207 R N 0.072 120.474 120.500 -0.164 0.000 2.594 207 R HA 0.596 4.936 4.340 0.000 0.000 0.265 207 R C -1.794 174.412 176.300 -0.156 0.000 1.070 207 R CA -0.496 55.539 56.100 -0.108 0.000 0.909 207 R CB 2.104 32.365 30.300 -0.065 0.000 1.243 207 R HN 0.099 nan 8.270 nan 0.000 0.455 208 S N 1.137 116.798 115.700 -0.064 0.000 2.737 208 S HA 0.536 5.006 4.470 0.000 0.000 0.269 208 S C 0.334 174.915 174.600 -0.031 0.000 1.150 208 S CA 0.494 58.659 58.200 -0.057 0.000 1.077 208 S CB 0.961 64.141 63.200 -0.034 0.000 1.075 208 S HN 1.008 nan 8.310 nan 0.000 0.476 209 G N 6.619 115.334 108.800 -0.142 0.000 2.591 209 G HA2 -0.241 3.719 3.960 0.000 0.000 0.298 209 G HA3 -0.241 3.719 3.960 0.000 0.000 0.298 209 G C -1.607 173.120 174.900 -0.287 0.000 1.195 209 G CA 0.353 45.232 45.100 -0.368 0.000 0.989 209 G HN 0.603 nan 8.290 nan 0.000 0.551 210 P HA 0.243 nan 4.420 nan 0.000 0.245 210 P C 0.250 177.315 177.300 -0.391 0.000 1.206 210 P CA 0.368 63.261 63.100 -0.345 0.000 0.781 210 P CB 0.069 31.541 31.700 -0.380 0.000 0.994 211 F N 2.496 122.389 119.950 -0.094 0.000 2.396 211 F HA 0.348 4.876 4.527 0.000 0.000 0.343 211 F C 1.452 177.214 175.800 -0.063 0.000 1.104 211 F CA 0.015 57.977 58.000 -0.063 0.000 1.161 211 F CB 0.934 39.895 39.000 -0.066 0.000 1.146 211 F HN -0.109 nan 8.300 nan 0.000 0.522 212 K N 0.375 120.854 120.400 0.132 0.000 2.428 212 K HA 0.437 4.757 4.320 0.000 0.000 0.279 212 K C -1.312 175.325 176.600 0.061 0.000 1.041 212 K CA -1.115 55.209 56.287 0.060 0.000 0.887 212 K CB 1.161 33.673 32.500 0.021 0.000 1.535 212 K HN 0.409 nan 8.250 nan 0.000 0.417 213 E N 1.947 122.168 120.200 0.035 0.000 1.858 213 E HA 0.043 4.393 4.350 0.000 0.000 0.267 213 E C -1.058 175.566 176.600 0.040 0.000 1.215 213 E CA 0.171 56.593 56.400 0.036 0.000 0.952 213 E CB 0.222 29.936 29.700 0.024 0.000 1.058 213 E HN 0.496 nan 8.360 nan 0.000 0.407 214 D N 0.551 120.982 120.400 0.053 0.000 2.958 214 D HA -0.040 4.600 4.640 0.000 0.000 0.306 214 D C 1.048 177.386 176.300 0.064 0.000 1.226 214 D CA -0.629 53.402 54.000 0.051 0.000 1.032 214 D CB -0.072 40.756 40.800 0.045 0.000 1.400 214 D HN 0.116 nan 8.370 nan 0.000 0.587 215 E N -0.067 120.171 120.200 0.064 0.000 2.267 215 E HA -0.207 4.143 4.350 0.000 0.000 0.197 215 E C 1.306 177.965 176.600 0.097 0.000 0.998 215 E CA 2.154 58.601 56.400 0.078 0.000 0.830 215 E CB -1.018 28.723 29.700 0.067 0.000 0.751 215 E HN 0.598 nan 8.360 nan 0.000 0.491 216 T N -1.005 113.607 114.554 0.097 0.000 3.088 216 T HA 0.095 4.445 4.350 0.000 0.000 0.259 216 T C 0.982 175.750 174.700 0.113 0.000 1.122 216 T CA -0.318 61.851 62.100 0.115 0.000 1.095 216 T CB -0.268 68.677 68.868 0.128 0.000 0.930 216 T HN 0.062 nan 8.240 nan 0.000 0.508 217 L N 1.837 123.119 121.223 0.098 0.000 2.513 217 L HA 0.478 4.819 4.340 0.000 0.000 0.272 217 L C -0.347 176.568 176.870 0.075 0.000 1.187 217 L CA -0.163 54.721 54.840 0.075 0.000 0.895 217 L CB 0.078 42.173 42.059 0.060 0.000 1.147 217 L HN 0.385 nan 8.230 nan 0.000 0.483 218 I N 3.667 124.270 120.570 0.055 0.000 2.686 218 I HA 0.404 4.574 4.170 0.000 0.000 0.295 218 I C -0.114 176.016 176.117 0.021 0.000 1.114 218 I CA -0.444 60.887 61.300 0.053 0.000 1.038 218 I CB 2.278 40.325 38.000 0.079 0.000 1.238 218 I HN 0.788 nan 8.210 nan 0.000 0.420 219 T N 3.649 118.211 114.554 0.012 0.000 2.874 219 T HA 0.358 4.708 4.350 0.000 0.000 0.281 219 T C 1.234 175.917 174.700 -0.029 0.000 0.994 219 T CA -0.654 61.455 62.100 0.016 0.000 1.015 219 T CB 1.308 70.219 68.868 0.071 0.000 1.028 219 T HN 0.581 nan 8.240 nan 0.000 0.523 220 L N 0.387 121.570 121.223 -0.067 0.000 2.083 220 L HA -0.105 4.236 4.340 0.000 0.000 0.209 220 L C 2.980 179.720 176.870 -0.216 0.000 1.083 220 L CA 1.262 56.017 54.840 -0.141 0.000 0.752 220 L CB -0.728 41.218 42.059 -0.189 0.000 0.899 220 L HN 0.767 nan 8.230 nan 0.000 0.433 221 H N -0.242 118.764 119.070 -0.107 0.000 2.293 221 H HA -0.168 4.388 4.556 0.000 0.000 0.300 221 H C 1.816 177.002 175.328 -0.236 0.000 1.082 221 H CA 1.753 57.707 56.048 -0.157 0.000 1.308 221 H CB -0.183 29.499 29.762 -0.134 0.000 1.375 221 H HN 0.338 nan 8.280 nan 0.000 0.495 222 D N 0.929 121.236 120.400 -0.156 0.000 2.144 222 D HA -0.117 4.523 4.640 0.000 0.000 0.199 222 D C 2.397 178.339 176.300 -0.597 0.000 0.984 222 D CA 0.147 53.837 54.000 -0.518 0.000 0.834 222 D CB -0.295 40.220 40.800 -0.474 0.000 0.955 222 D HN 0.180 nan 8.370 nan 0.000 0.465 223 L N 0.729 121.822 121.223 -0.216 0.000 2.017 223 L HA -0.119 4.221 4.340 0.000 0.000 0.208 223 L C 2.320 179.256 176.870 0.109 0.000 1.073 223 L CA 1.406 56.257 54.840 0.018 0.000 0.745 223 L CB -0.719 41.370 42.059 0.050 0.000 0.894 223 L HN -0.041 nan 8.230 nan 0.000 0.432 224 V N 0.383 120.301 119.914 0.006 0.000 2.427 224 V HA -0.252 3.868 4.120 0.000 0.000 0.248 224 V C 2.214 178.364 176.094 0.094 0.000 1.051 224 V CA 2.177 64.530 62.300 0.089 0.000 1.048 224 V CB -0.348 31.463 31.823 -0.019 0.000 0.666 224 V HN 0.469 nan 8.190 nan 0.000 0.456 225 D N -0.696 119.596 120.400 -0.181 0.000 2.117 225 D HA -0.161 4.479 4.640 0.000 0.000 0.197 225 D C 2.061 178.061 176.300 -0.501 0.000 0.987 225 D CA 1.634 55.374 54.000 -0.433 0.000 0.829 225 D CB -0.374 40.097 40.800 -0.549 0.000 0.961 225 D HN 0.556 nan 8.370 nan 0.000 0.460 226 Y N -0.267 119.892 120.300 -0.235 0.000 2.293 226 Y HA -0.160 4.391 4.550 0.000 0.000 0.291 226 Y C 2.269 178.306 175.900 0.230 0.000 1.137 226 Y CA -0.076 58.055 58.100 0.052 0.000 1.202 226 Y CB -1.218 37.473 38.460 0.385 0.000 0.990 226 Y HN 0.083 nan 8.280 nan 0.000 0.537 227 Y N -0.441 119.958 120.300 0.165 0.000 2.128 227 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 227 Y C 2.186 178.073 175.900 -0.021 0.000 1.154 227 Y CA 1.351 59.299 58.100 -0.253 0.000 1.149 227 Y CB -1.060 37.248 38.460 -0.253 0.000 0.976 227 Y HN 0.060 nan 8.280 nan 0.000 0.505 228 Y N -0.779 119.457 120.300 -0.106 0.000 2.165 228 Y HA -0.276 4.274 4.550 0.000 0.000 0.286 228 Y C 2.450 178.392 175.900 0.071 0.000 1.155 228 Y CA 2.032 60.055 58.100 -0.129 0.000 1.164 228 Y CB -1.106 37.296 38.460 -0.096 0.000 0.978 228 Y HN 0.158 nan 8.280 nan 0.000 0.513 229 F N -2.483 117.618 119.950 0.253 0.000 2.161 229 F HA -0.327 4.200 4.527 0.000 0.000 0.300 229 F C 2.246 178.170 175.800 0.206 0.000 1.089 229 F CA 0.670 58.799 58.000 0.215 0.000 1.282 229 F CB -0.577 38.582 39.000 0.264 0.000 1.010 229 F HN 0.259 nan 8.300 nan 0.000 0.485 230 W N 1.980 123.385 121.300 0.174 0.000 2.380 230 W HA -0.139 4.521 4.660 0.000 0.000 0.317 230 W C 2.182 178.640 176.519 -0.102 0.000 1.196 230 W CA 1.213 58.583 57.345 0.042 0.000 1.307 230 W CB -0.594 28.860 29.460 -0.011 0.000 1.157 230 W HN -0.323 nan 8.180 nan 0.000 0.483 231 K N 0.573 120.661 120.400 -0.520 0.000 2.211 231 K HA -0.109 4.211 4.320 0.000 0.000 0.203 231 K C 1.827 178.182 176.600 -0.409 0.000 1.050 231 K CA 1.783 57.613 56.287 -0.761 0.000 0.945 231 K CB -0.323 31.565 32.500 -1.019 0.000 0.732 231 K HN 0.460 nan 8.250 nan 0.000 0.451 232 E N 0.011 120.088 120.200 -0.205 0.000 2.206 232 E HA -0.034 4.316 4.350 0.000 0.000 0.195 232 E C 0.482 177.079 176.600 -0.006 0.000 0.935 232 E CA 0.454 56.804 56.400 -0.083 0.000 0.875 232 E CB 0.262 29.976 29.700 0.023 0.000 0.841 232 E HN 0.185 nan 8.360 nan 0.000 0.477 233 D N -0.253 120.189 120.400 0.071 0.000 2.340 233 D HA 0.103 4.744 4.640 0.000 0.000 0.217 233 D C 1.005 177.352 176.300 0.078 0.000 1.081 233 D CA 0.531 54.574 54.000 0.072 0.000 0.842 233 D CB 0.663 41.513 40.800 0.084 0.000 0.934 233 D HN 0.261 nan 8.370 nan 0.000 0.511 234 G N 1.167 110.005 108.800 0.064 0.000 2.200 234 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 234 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 234 G C 0.169 175.200 174.900 0.220 0.000 0.993 234 G CA -0.074 45.087 45.100 0.101 0.000 0.701 234 G HN 0.315 nan 8.290 nan 0.000 0.524 235 I N 1.328 122.061 120.570 0.271 0.000 2.291 235 I HA 0.216 4.386 4.170 0.000 0.000 0.290 235 I C 1.346 177.705 176.117 0.403 0.000 1.050 235 I CA -0.170 61.301 61.300 0.286 0.000 1.245 235 I CB 0.744 38.901 38.000 0.263 0.000 1.405 235 I HN 0.562 nan 8.210 nan 0.000 0.478 236 E N 4.000 124.382 120.200 0.305 0.000 2.447 236 E HA -0.072 4.278 4.350 0.000 0.000 0.195 236 E C 1.275 177.900 176.600 0.042 0.000 1.028 236 E CA 0.080 56.557 56.400 0.129 0.000 0.876 236 E CB 0.252 29.884 29.700 -0.114 0.000 0.885 236 E HN 0.672 nan 8.360 nan 0.000 0.500 237 E N 0.856 121.054 120.200 -0.003 0.000 2.065 237 E HA -0.265 4.085 4.350 0.000 0.000 0.201 237 E C 1.327 177.774 176.600 -0.256 0.000 1.016 237 E CA 1.809 58.096 56.400 -0.188 0.000 0.818 237 E CB -0.205 29.288 29.700 -0.345 0.000 0.749 237 E HN 0.467 nan 8.360 nan 0.000 0.453 238 Y N -0.989 119.291 120.300 -0.033 0.000 2.200 238 Y HA -0.156 4.394 4.550 0.000 0.000 0.290 238 Y C 2.115 177.998 175.900 -0.029 0.000 1.137 238 Y CA 1.191 59.146 58.100 -0.242 0.000 1.163 238 Y CB -0.409 37.684 38.460 -0.611 0.000 0.988 238 Y HN 0.189 nan 8.280 nan 0.000 0.518 239 F N 1.025 121.080 119.950 0.176 0.000 2.186 239 F HA -0.123 4.404 4.527 0.000 0.000 0.299 239 F C 2.563 178.425 175.800 0.104 0.000 1.090 239 F CA 1.340 59.478 58.000 0.230 0.000 1.307 239 F CB -0.422 38.717 39.000 0.232 0.000 1.019 239 F HN -0.135 nan 8.300 nan 0.000 0.489 240 R N 0.837 121.300 120.500 -0.062 0.000 2.081 240 R HA -0.198 4.142 4.340 0.000 0.000 0.235 240 R C 2.395 178.683 176.300 -0.020 0.000 1.131 240 R CA 1.740 57.778 56.100 -0.102 0.000 0.960 240 R CB -0.450 29.764 30.300 -0.142 0.000 0.856 240 R HN 0.261 nan 8.270 nan 0.000 0.436 241 K N -0.067 120.314 120.400 -0.032 0.000 2.439 241 K HA -0.028 4.292 4.320 0.000 0.000 0.197 241 K C 1.433 178.079 176.600 0.076 0.000 1.041 241 K CA 1.056 57.349 56.287 0.009 0.000 0.970 241 K CB 0.106 32.585 32.500 -0.035 0.000 0.773 241 K HN 0.256 nan 8.250 nan 0.000 0.479 242 A N 0.986 123.854 122.820 0.079 0.000 2.072 242 A HA 0.161 4.481 4.320 0.000 0.000 0.216 242 A C 0.965 178.538 177.584 -0.019 0.000 1.156 242 A CA 0.214 52.320 52.037 0.116 0.000 0.701 242 A CB 0.021 19.164 19.000 0.238 0.000 0.816 242 A HN 0.231 nan 8.150 nan 0.000 0.458 243 I N 1.132 121.637 120.570 -0.109 0.000 2.354 243 I HA 0.225 4.395 4.170 0.000 0.000 0.292 243 I C -0.634 175.489 176.117 0.010 0.000 0.989 243 I CA -0.754 60.446 61.300 -0.167 0.000 1.188 243 I CB 1.572 39.282 38.000 -0.484 0.000 1.342 243 I HN 0.172 nan 8.210 nan 0.000 0.457 244 Q N 7.426 127.249 119.800 0.038 0.000 2.227 244 Q HA 0.438 4.778 4.340 0.000 0.000 0.245 244 Q C -2.353 173.730 176.000 0.138 0.000 0.926 244 Q CA -2.095 53.799 55.803 0.151 0.000 0.895 244 Q CB 0.944 29.821 28.738 0.231 0.000 1.230 244 Q HN 0.322 nan 8.270 nan 0.000 0.450 245 P HA 0.029 nan 4.420 nan 0.000 0.271 245 P C 0.631 178.012 177.300 0.136 0.000 1.218 245 P CA -0.036 63.190 63.100 0.209 0.000 0.780 245 P CB 0.537 32.368 31.700 0.218 0.000 0.901 246 M N 0.611 120.281 119.600 0.116 0.000 2.260 246 M HA -0.199 4.281 4.480 0.000 0.000 0.261 246 M C 0.979 177.282 176.300 0.004 0.000 1.066 246 M CA 1.968 57.292 55.300 0.041 0.000 1.082 246 M CB -1.152 31.435 32.600 -0.021 0.000 1.388 246 M HN 0.111 nan 8.290 nan 0.000 0.419 247 E N 1.536 121.754 120.200 0.030 0.000 2.209 247 E HA -0.173 4.177 4.350 0.000 0.000 0.196 247 E C 1.926 178.523 176.600 -0.005 0.000 0.993 247 E CA 1.383 57.788 56.400 0.009 0.000 0.819 247 E CB -0.332 29.397 29.700 0.049 0.000 0.745 247 E HN 0.517 nan 8.360 nan 0.000 0.477 248 K N 0.689 121.092 120.400 0.005 0.000 2.147 248 K HA 0.006 4.327 4.320 0.000 0.000 0.205 248 K C 1.731 178.211 176.600 -0.199 0.000 1.049 248 K CA 1.261 57.488 56.287 -0.100 0.000 0.936 248 K CB -0.429 32.019 32.500 -0.086 0.000 0.722 248 K HN 0.112 nan 8.250 nan 0.000 0.446 249 A N 0.059 122.880 122.820 0.001 0.000 2.172 249 A HA -0.039 4.281 4.320 0.000 0.000 0.216 249 A C 1.637 179.311 177.584 0.150 0.000 1.154 249 A CA 1.501 53.614 52.037 0.128 0.000 0.701 249 A CB -0.445 18.686 19.000 0.218 0.000 0.789 249 A HN 0.269 nan 8.150 nan 0.000 0.465 250 V N -3.940 116.001 119.914 0.045 0.000 3.276 250 V HA 0.262 4.382 4.120 0.000 0.000 0.319 250 V C 1.205 177.261 176.094 -0.063 0.000 1.427 250 V CA 0.691 62.975 62.300 -0.028 0.000 1.102 250 V CB -0.163 31.593 31.823 -0.112 0.000 1.020 250 V HN 0.485 nan 8.190 nan 0.000 0.456 251 E N 1.852 122.070 120.200 0.031 0.000 2.267 251 E HA -0.265 4.085 4.350 0.000 0.000 0.197 251 E C 1.914 178.537 176.600 0.039 0.000 0.998 251 E CA 1.739 58.149 56.400 0.016 0.000 0.830 251 E CB -0.028 29.652 29.700 -0.032 0.000 0.751 251 E HN 0.995 nan 8.360 nan 0.000 0.491 252 H N -1.034 117.986 119.070 -0.082 0.000 2.563 252 H HA 0.172 4.729 4.556 0.000 0.000 0.264 252 H C 0.669 175.961 175.328 -0.060 0.000 0.957 252 H CA -0.168 55.837 56.048 -0.072 0.000 1.173 252 H CB -0.356 29.363 29.762 -0.072 0.000 1.420 252 H HN 0.078 nan 8.280 nan 0.000 0.551 253 L N 3.146 124.024 121.223 -0.575 0.000 2.421 253 L HA 0.319 4.659 4.340 0.000 0.000 0.263 253 L C -1.997 174.762 176.870 -0.184 0.000 1.122 253 L CA -2.148 52.447 54.840 -0.407 0.000 0.804 253 L CB 1.027 42.837 42.059 -0.416 0.000 1.150 253 L HN 0.020 nan 8.230 nan 0.000 0.457 254 P HA 0.169 nan 4.420 nan 0.000 0.276 254 P C -1.297 176.003 177.300 -0.000 0.000 1.230 254 P CA -0.215 62.888 63.100 0.005 0.000 0.776 254 P CB 1.037 32.729 31.700 -0.014 0.000 0.888 255 K N 1.111 121.551 120.400 0.067 0.000 2.258 255 K HA 0.697 5.017 4.320 0.000 0.000 0.236 255 K C -0.886 175.347 176.600 -0.611 0.000 1.008 255 K CA -1.148 54.834 56.287 -0.507 0.000 0.869 255 K CB 1.754 33.601 32.500 -1.088 0.000 1.171 255 K HN 0.135 nan 8.250 nan 0.000 0.447 256 V N 1.463 120.987 119.914 -0.651 0.000 2.567 256 V HA 0.265 4.385 4.120 0.000 0.000 0.298 256 V C -1.288 174.580 176.094 -0.377 0.000 1.047 256 V CA -0.903 61.194 62.300 -0.338 0.000 0.880 256 V CB 1.277 33.010 31.823 -0.151 0.000 1.009 256 V HN 0.670 nan 8.190 nan 0.000 0.429 257 W N 6.376 127.630 121.300 -0.077 0.000 2.335 257 W HA 0.656 5.316 4.660 0.000 0.000 0.307 257 W C -0.037 176.455 176.519 -0.046 0.000 1.117 257 W CA -0.375 56.932 57.345 -0.062 0.000 1.228 257 W CB 1.693 31.111 29.460 -0.071 0.000 1.240 257 W HN 0.586 nan 8.180 nan 0.000 0.468 258 I N -0.160 120.480 120.570 0.116 0.000 2.797 258 I HA 0.558 4.728 4.170 0.000 0.000 0.307 258 I C -0.107 176.041 176.117 0.052 0.000 1.033 258 I CA -1.364 59.972 61.300 0.060 0.000 1.071 258 I CB 1.815 39.816 38.000 0.001 0.000 1.255 258 I HN 0.173 nan 8.210 nan 0.000 0.445 259 K N 2.264 122.693 120.400 0.047 0.000 2.276 259 K HA 0.088 4.408 4.320 0.000 0.000 0.259 259 K C 0.141 176.771 176.600 0.049 0.000 1.001 259 K CA -0.312 56.011 56.287 0.060 0.000 0.927 259 K CB 0.520 33.057 32.500 0.062 0.000 0.969 259 K HN 0.541 nan 8.250 nan 0.000 0.490 260 D N 0.619 121.092 120.400 0.121 0.000 2.133 260 D HA -0.205 4.435 4.640 0.000 0.000 0.195 260 D C 1.914 178.297 176.300 0.138 0.000 0.997 260 D CA 2.043 56.161 54.000 0.197 0.000 0.840 260 D CB -0.319 40.781 40.800 0.499 0.000 0.947 260 D HN 0.597 nan 8.370 nan 0.000 0.452 261 S N 0.251 116.031 115.700 0.133 0.000 2.399 261 S HA -0.072 4.398 4.470 0.000 0.000 0.231 261 S C 2.108 176.725 174.600 0.028 0.000 1.022 261 S CA 1.175 59.423 58.200 0.080 0.000 0.983 261 S CB -0.347 62.899 63.200 0.078 0.000 0.803 261 S HN 0.268 nan 8.310 nan 0.000 0.480 262 A N 1.294 124.125 122.820 0.018 0.000 1.968 262 A HA 0.183 4.504 4.320 0.000 0.000 0.217 262 A C 2.347 179.913 177.584 -0.029 0.000 1.169 262 A CA 1.224 53.260 52.037 -0.003 0.000 0.638 262 A CB -0.885 18.114 19.000 -0.001 0.000 0.812 262 A HN 0.438 nan 8.150 nan 0.000 0.446 263 V N -0.023 119.846 119.914 -0.076 0.000 2.295 263 V HA -0.251 3.869 4.120 0.000 0.000 0.246 263 V C 3.061 179.130 176.094 -0.042 0.000 1.049 263 V CA 1.906 64.113 62.300 -0.155 0.000 1.024 263 V CB -1.263 30.270 31.823 -0.483 0.000 0.648 263 V HN 0.594 nan 8.190 nan 0.000 0.447 264 A N 0.078 122.903 122.820 0.010 0.000 1.883 264 A HA -0.159 4.162 4.320 0.000 0.000 0.217 264 A C 2.438 180.102 177.584 0.134 0.000 1.186 264 A CA 2.316 54.406 52.037 0.088 0.000 0.624 264 A CB -0.869 18.108 19.000 -0.039 0.000 0.822 264 A HN 0.575 nan 8.150 nan 0.000 0.444 265 A N -0.627 122.217 122.820 0.040 0.000 1.858 265 A HA -0.031 4.290 4.320 0.000 0.000 0.216 265 A C 2.243 179.866 177.584 0.066 0.000 1.190 265 A CA 1.890 53.952 52.037 0.042 0.000 0.617 265 A CB -1.102 17.904 19.000 0.010 0.000 0.827 265 A HN 0.439 nan 8.150 nan 0.000 0.443 266 V N 0.856 120.785 119.914 0.026 0.000 2.332 266 V HA -0.240 3.880 4.120 0.000 0.000 0.248 266 V C 2.851 178.938 176.094 -0.011 0.000 1.055 266 V CA 2.399 64.698 62.300 -0.002 0.000 1.038 266 V CB -1.409 30.397 31.823 -0.028 0.000 0.651 266 V HN 0.848 nan 8.190 nan 0.000 0.450 267 T N -3.160 111.396 114.554 0.003 0.000 3.113 267 T HA -0.124 4.226 4.350 0.000 0.000 0.263 267 T C 1.110 175.682 174.700 -0.213 0.000 1.143 267 T CA 0.942 62.986 62.100 -0.093 0.000 1.090 267 T CB -0.425 68.390 68.868 -0.088 0.000 0.922 267 T HN 0.649 nan 8.240 nan 0.000 0.521 268 H N 0.225 119.270 119.070 -0.042 0.000 2.472 268 H HA 0.403 4.959 4.556 0.000 0.000 0.287 268 H C 1.687 176.994 175.328 -0.034 0.000 1.112 268 H CA 0.035 56.062 56.048 -0.035 0.000 1.021 268 H CB 0.344 30.089 29.762 -0.028 0.000 1.635 268 H HN 0.561 nan 8.280 nan 0.000 0.559 269 G N 0.873 109.680 108.800 0.011 0.000 2.195 269 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 269 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 269 G C 0.586 175.485 174.900 -0.001 0.000 0.984 269 G CA 0.108 45.205 45.100 -0.005 0.000 0.633 269 G HN 0.639 nan 8.290 nan 0.000 0.525 270 A N -0.032 122.797 122.820 0.014 0.000 2.304 270 A HA 0.625 4.945 4.320 0.000 0.000 0.271 270 A C 0.275 177.854 177.584 -0.008 0.000 1.091 270 A CA 0.086 52.126 52.037 0.004 0.000 0.812 270 A CB 0.487 19.494 19.000 0.011 0.000 1.056 270 A HN 0.221 nan 8.150 nan 0.000 0.489 271 D N -0.507 119.888 120.400 -0.009 0.000 2.411 271 D HA 0.325 4.965 4.640 0.000 0.000 0.251 271 D C -0.373 175.920 176.300 -0.012 0.000 1.201 271 D CA -0.109 53.882 54.000 -0.014 0.000 0.996 271 D CB 0.930 41.723 40.800 -0.012 0.000 1.101 271 D HN 0.316 nan 8.370 nan 0.000 0.504 272 L N 1.194 122.408 121.223 -0.015 0.000 2.325 272 L HA 0.377 4.718 4.340 0.000 0.000 0.284 272 L C -0.306 176.559 176.870 -0.007 0.000 1.089 272 L CA -0.309 54.523 54.840 -0.014 0.000 0.836 272 L CB -0.058 41.989 42.059 -0.021 0.000 1.184 272 L HN 0.310 nan 8.230 nan 0.000 0.444 273 A N 4.562 127.381 122.820 -0.003 0.000 2.340 273 A HA 0.406 4.727 4.320 0.000 0.000 0.268 273 A C 1.286 178.873 177.584 0.005 0.000 1.100 273 A CA -0.257 51.781 52.037 0.001 0.000 0.803 273 A CB 0.663 19.665 19.000 0.004 0.000 1.043 273 A HN 0.732 nan 8.150 nan 0.000 0.488 274 V N 2.861 122.778 119.914 0.006 0.000 2.278 274 V HA -0.174 3.946 4.120 0.000 0.000 0.251 274 V C -0.371 175.731 176.094 0.014 0.000 1.062 274 V CA 2.697 65.003 62.300 0.010 0.000 1.038 274 V CB -1.462 30.367 31.823 0.010 0.000 0.646 274 V HN 0.890 nan 8.190 nan 0.000 0.447 275 P HA -0.047 nan 4.420 nan 0.000 0.234 275 P C 1.383 178.695 177.300 0.020 0.000 1.167 275 P CA 1.633 64.743 63.100 0.017 0.000 0.763 275 P CB -0.239 31.470 31.700 0.015 0.000 0.835 276 G N -0.206 108.605 108.800 0.018 0.000 2.777 276 G HA2 0.061 4.021 3.960 0.000 0.000 0.211 276 G HA3 0.061 4.021 3.960 0.000 0.000 0.211 276 G C 0.709 175.625 174.900 0.027 0.000 1.149 276 G CA -0.171 44.941 45.100 0.020 0.000 0.785 276 G HN 0.232 nan 8.290 nan 0.000 0.536 277 I N 1.352 121.940 120.570 0.029 0.000 2.416 277 I HA 0.285 4.456 4.170 0.000 0.000 0.288 277 I C 1.388 177.539 176.117 0.056 0.000 1.051 277 I CA -0.511 60.816 61.300 0.044 0.000 1.375 277 I CB 1.852 39.876 38.000 0.040 0.000 1.407 277 I HN 0.091 nan 8.210 nan 0.000 0.516 278 A N 6.913 129.782 122.820 0.081 0.000 1.920 278 A HA 0.240 4.560 4.320 0.000 0.000 0.209 278 A C 0.767 178.394 177.584 0.071 0.000 1.229 278 A CA 0.720 52.797 52.037 0.068 0.000 0.671 278 A CB 0.321 19.363 19.000 0.070 0.000 0.886 278 A HN 0.675 nan 8.150 nan 0.000 0.461 279 K N -0.417 120.069 120.400 0.143 0.000 2.482 279 K HA 0.624 4.944 4.320 0.000 0.000 0.257 279 K C -1.717 175.087 176.600 0.340 0.000 0.969 279 K CA -0.789 55.591 56.287 0.154 0.000 0.842 279 K CB 2.639 35.132 32.500 -0.012 0.000 1.359 279 K HN 0.279 nan 8.250 nan 0.000 0.441 280 L N -1.933 119.467 121.223 0.296 0.000 2.710 280 L HA 0.490 4.830 4.340 0.000 0.000 0.260 280 L C -1.144 175.867 176.870 0.236 0.000 0.993 280 L CA -0.794 54.201 54.840 0.259 0.000 0.877 280 L CB 0.556 42.685 42.059 0.117 0.000 1.461 280 L HN 0.606 nan 8.230 nan 0.000 0.413 281 H N 1.083 120.289 119.070 0.226 0.000 2.582 281 H HA 0.710 5.267 4.556 0.000 0.000 0.345 281 H C 0.372 175.751 175.328 0.086 0.000 1.104 281 H CA 0.611 56.757 56.048 0.165 0.000 1.390 281 H CB 1.873 31.692 29.762 0.094 0.000 1.461 281 H HN 0.967 nan 8.280 nan 0.000 0.551 282 A N 1.159 124.115 122.820 0.227 0.000 2.327 282 A HA 0.448 4.768 4.320 0.000 0.000 0.255 282 A C 1.372 179.005 177.584 0.082 0.000 1.099 282 A CA 0.305 52.414 52.037 0.119 0.000 0.801 282 A CB -0.355 18.700 19.000 0.090 0.000 1.062 282 A HN 0.956 nan 8.150 nan 0.000 0.496 283 G N -1.121 107.711 108.800 0.052 0.000 2.184 283 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 283 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 283 G C 0.177 175.093 174.900 0.027 0.000 0.975 283 G CA 0.362 45.481 45.100 0.031 0.000 0.642 283 G HN 0.777 nan 8.290 nan 0.000 0.536 284 I N 1.071 121.663 120.570 0.036 0.000 2.556 284 I HA 0.259 4.429 4.170 0.000 0.000 0.284 284 I C 0.774 176.902 176.117 0.019 0.000 1.114 284 I CA 0.355 61.669 61.300 0.024 0.000 1.418 284 I CB 0.729 38.745 38.000 0.026 0.000 1.394 284 I HN 0.014 nan 8.210 nan 0.000 0.552 285 K N 5.718 126.126 120.400 0.014 0.000 2.208 285 K HA 0.452 4.772 4.320 0.000 0.000 0.247 285 K C -0.249 176.357 176.600 0.010 0.000 0.953 285 K CA -1.070 55.225 56.287 0.013 0.000 0.837 285 K CB 1.737 34.246 32.500 0.015 0.000 1.131 285 K HN 0.462 nan 8.250 nan 0.000 0.431 286 R N 0.423 120.929 120.500 0.010 0.000 2.502 286 R HA -0.028 4.312 4.340 0.000 0.000 0.292 286 R C 0.593 176.897 176.300 0.007 0.000 0.998 286 R CA 1.741 57.846 56.100 0.008 0.000 1.056 286 R CB -0.215 30.090 30.300 0.008 0.000 0.939 286 R HN 0.948 nan 8.270 nan 0.000 0.411 287 G N 3.016 111.819 108.800 0.005 0.000 2.213 287 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 287 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 287 G C -0.390 174.514 174.900 0.006 0.000 0.991 287 G CA 0.121 45.224 45.100 0.006 0.000 0.629 287 G HN 0.658 nan 8.290 nan 0.000 0.517 288 D N 0.379 120.781 120.400 0.004 0.000 2.382 288 D HA 0.445 5.085 4.640 0.000 0.000 0.245 288 D C 0.651 176.947 176.300 -0.007 0.000 1.120 288 D CA -0.353 53.648 54.000 0.001 0.000 0.890 288 D CB 1.284 42.083 40.800 -0.002 0.000 1.201 288 D HN 0.279 nan 8.370 nan 0.000 0.433 289 L N 2.737 123.955 121.223 -0.009 0.000 2.410 289 L HA 0.264 4.604 4.340 0.000 0.000 0.273 289 L C -0.893 175.953 176.870 -0.042 0.000 1.152 289 L CA 0.135 54.966 54.840 -0.015 0.000 0.855 289 L CB 0.833 42.888 42.059 -0.005 0.000 1.129 289 L HN 0.107 nan 8.230 nan 0.000 0.463 290 V N 4.568 124.455 119.914 -0.045 0.000 2.735 290 V HA 0.757 4.877 4.120 0.000 0.000 0.310 290 V C -0.180 175.862 176.094 -0.087 0.000 1.061 290 V CA -0.616 61.640 62.300 -0.074 0.000 0.913 290 V CB 1.733 33.517 31.823 -0.064 0.000 1.005 290 V HN 0.970 nan 8.190 nan 0.000 0.428 291 A N 5.360 128.096 122.820 -0.140 0.000 2.252 291 A HA 0.758 5.079 4.320 0.000 0.000 0.309 291 A C -0.447 177.014 177.584 -0.206 0.000 1.285 291 A CA -0.351 51.596 52.037 -0.150 0.000 0.900 291 A CB 0.056 18.943 19.000 -0.188 0.000 1.157 291 A HN 0.764 nan 8.150 nan 0.000 0.536 292 I N 4.471 124.957 120.570 -0.141 0.000 2.322 292 I HA 0.183 4.353 4.170 0.000 0.000 0.292 292 I C -0.182 175.832 176.117 -0.172 0.000 1.060 292 I CA -0.021 61.185 61.300 -0.157 0.000 1.309 292 I CB 0.690 38.640 38.000 -0.083 0.000 1.415 292 I HN 0.545 nan 8.210 nan 0.000 0.492 293 M N 4.363 123.799 119.600 -0.274 0.000 2.705 293 M HA 0.441 4.921 4.480 0.000 0.000 0.311 293 M C 0.106 176.367 176.300 -0.064 0.000 1.214 293 M CA -0.643 54.533 55.300 -0.208 0.000 0.920 293 M CB 1.356 33.715 32.600 -0.402 0.000 1.687 293 M HN 0.318 nan 8.290 nan 0.000 0.481 294 T N 0.840 115.412 114.554 0.029 0.000 2.874 294 T HA 0.323 4.673 4.350 0.000 0.000 0.281 294 T C 1.311 176.137 174.700 0.211 0.000 0.994 294 T CA -0.519 61.617 62.100 0.061 0.000 1.015 294 T CB 0.839 69.749 68.868 0.070 0.000 1.028 294 T HN 0.422 nan 8.240 nan 0.000 0.523 295 L N 1.461 122.790 121.223 0.176 0.000 2.275 295 L HA 0.072 4.412 4.340 0.000 0.000 0.215 295 L C 1.966 178.926 176.870 0.151 0.000 1.119 295 L CA 1.742 56.685 54.840 0.171 0.000 0.790 295 L CB -0.513 41.618 42.059 0.122 0.000 0.919 295 L HN 0.542 nan 8.230 nan 0.000 0.443 296 K N -0.800 119.707 120.400 0.179 0.000 2.410 296 K HA 0.071 4.392 4.320 0.000 0.000 0.200 296 K C -0.321 176.377 176.600 0.162 0.000 1.023 296 K CA -0.041 56.335 56.287 0.148 0.000 1.149 296 K CB 0.298 32.894 32.500 0.160 0.000 0.859 296 K HN 0.034 nan 8.250 nan 0.000 0.514 297 D N 1.914 122.444 120.400 0.216 0.000 2.835 297 D HA -0.132 4.508 4.640 0.000 0.000 0.230 297 D C -0.867 175.533 176.300 0.167 0.000 1.130 297 D CA 1.104 55.239 54.000 0.225 0.000 0.738 297 D CB -1.077 39.840 40.800 0.195 0.000 1.090 297 D HN 0.406 nan 8.370 nan 0.000 0.433 298 E N -0.184 120.119 120.200 0.171 0.000 2.204 298 E HA 0.460 4.810 4.350 0.000 0.000 0.276 298 E C 0.112 176.768 176.600 0.092 0.000 0.974 298 E CA -1.023 55.485 56.400 0.181 0.000 0.815 298 E CB 1.596 31.485 29.700 0.315 0.000 1.119 298 E HN 0.063 nan 8.360 nan 0.000 0.393 299 L N 3.976 125.230 121.223 0.051 0.000 2.361 299 L HA 0.080 4.420 4.340 0.000 0.000 0.278 299 L C 0.028 176.900 176.870 0.004 0.000 1.113 299 L CA 0.450 55.278 54.840 -0.019 0.000 0.849 299 L CB 0.925 42.927 42.059 -0.094 0.000 1.155 299 L HN 0.552 nan 8.230 nan 0.000 0.452 300 V N 4.761 124.677 119.914 0.004 0.000 2.521 300 V HA 0.567 4.687 4.120 0.000 0.000 0.239 300 V C 0.836 176.991 176.094 0.101 0.000 1.053 300 V CA 0.931 63.234 62.300 0.005 0.000 1.073 300 V CB -0.350 31.444 31.823 -0.048 0.000 0.746 300 V HN 0.968 nan 8.190 nan 0.000 0.476 301 A N -1.011 121.883 122.820 0.125 0.000 2.566 301 A HA 0.706 5.026 4.320 0.000 0.000 0.290 301 A C -1.804 175.883 177.584 0.171 0.000 1.071 301 A CA -0.479 51.680 52.037 0.204 0.000 0.658 301 A CB 0.939 19.957 19.000 0.029 0.000 1.285 301 A HN 0.117 nan 8.150 nan 0.000 0.427 302 L N 0.294 121.640 121.223 0.204 0.000 2.334 302 L HA 0.811 5.152 4.340 0.000 0.000 0.273 302 L C 0.625 177.519 176.870 0.039 0.000 1.013 302 L CA -0.259 54.658 54.840 0.129 0.000 0.816 302 L CB 2.150 44.338 42.059 0.215 0.000 1.278 302 L HN 1.139 nan 8.230 nan 0.000 0.431 303 G N 1.513 110.319 108.800 0.010 0.000 2.600 303 G HA2 0.443 4.403 3.960 0.000 0.000 0.293 303 G HA3 0.443 4.403 3.960 0.000 0.000 0.293 303 G C -1.890 173.004 174.900 -0.010 0.000 1.408 303 G CA -0.656 44.440 45.100 -0.007 0.000 0.782 303 G HN 0.368 nan 8.290 nan 0.000 0.482 304 K N 0.293 120.687 120.400 -0.010 0.000 2.274 304 K HA 0.636 4.956 4.320 0.000 0.000 0.262 304 K C 0.109 176.704 176.600 -0.009 0.000 0.961 304 K CA -0.494 55.788 56.287 -0.008 0.000 0.833 304 K CB 2.246 34.744 32.500 -0.004 0.000 1.102 304 K HN 0.701 nan 8.250 nan 0.000 0.436 305 A N 3.654 126.469 122.820 -0.009 0.000 2.520 305 A HA 0.053 4.373 4.320 0.000 0.000 0.245 305 A C 0.820 178.402 177.584 -0.002 0.000 1.072 305 A CA 0.069 52.102 52.037 -0.007 0.000 0.761 305 A CB 0.135 19.132 19.000 -0.004 0.000 1.004 305 A HN 0.709 nan 8.150 nan 0.000 0.499 306 M N 1.651 121.249 119.600 -0.002 0.000 2.502 306 M HA 0.197 4.677 4.480 0.000 0.000 0.243 306 M C 0.336 176.638 176.300 0.003 0.000 1.130 306 M CA 0.922 56.222 55.300 0.000 0.000 1.055 306 M CB -1.344 31.255 32.600 -0.001 0.000 1.457 306 M HN 0.873 nan 8.290 nan 0.000 0.488 307 M N -2.025 117.578 119.600 0.004 0.000 2.880 307 M HA 0.507 4.987 4.480 0.000 0.000 0.269 307 M C -0.154 176.152 176.300 0.010 0.000 1.248 307 M CA -0.930 54.374 55.300 0.008 0.000 0.821 307 M CB 1.473 34.078 32.600 0.008 0.000 1.650 307 M HN -0.043 nan 8.290 nan 0.000 0.479 308 T N -1.475 113.087 114.554 0.013 0.000 2.816 308 T HA 0.370 4.721 4.350 0.000 0.000 0.282 308 T C 0.720 175.433 174.700 0.022 0.000 0.993 308 T CA -0.039 62.071 62.100 0.017 0.000 0.994 308 T CB 1.120 69.999 68.868 0.018 0.000 1.025 308 T HN 0.634 nan 8.240 nan 0.000 0.529 309 S N 0.219 115.937 115.700 0.029 0.000 2.370 309 S HA -0.150 4.320 4.470 0.000 0.000 0.226 309 S C 2.090 176.711 174.600 0.035 0.000 1.033 309 S CA 1.383 59.606 58.200 0.039 0.000 1.011 309 S CB -0.591 62.642 63.200 0.055 0.000 0.852 309 S HN 0.800 nan 8.310 nan 0.000 0.457 310 Q N 1.176 120.994 119.800 0.030 0.000 2.124 310 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 310 Q C 1.889 177.902 176.000 0.022 0.000 0.977 310 Q CA 1.530 57.348 55.803 0.026 0.000 0.850 310 Q CB -0.158 28.593 28.738 0.022 0.000 0.901 310 Q HN 0.634 nan 8.270 nan 0.000 0.429 311 E N -0.819 119.393 120.200 0.019 0.000 2.072 311 E HA -0.140 4.210 4.350 0.000 0.000 0.190 311 E C 1.999 178.610 176.600 0.017 0.000 0.982 311 E CA 1.209 57.619 56.400 0.016 0.000 0.803 311 E CB -0.152 29.556 29.700 0.014 0.000 0.755 311 E HN 0.415 nan 8.360 nan 0.000 0.453 312 M N 0.484 120.095 119.600 0.019 0.000 2.149 312 M HA -0.157 4.323 4.480 0.000 0.000 0.261 312 M C 2.431 178.745 176.300 0.024 0.000 1.064 312 M CA 1.007 56.319 55.300 0.020 0.000 1.102 312 M CB -0.243 32.371 32.600 0.022 0.000 1.369 312 M HN 0.127 nan 8.290 nan 0.000 0.408 313 L N 0.595 121.834 121.223 0.027 0.000 2.056 313 L HA -0.125 4.215 4.340 0.000 0.000 0.207 313 L C 1.966 178.848 176.870 0.021 0.000 1.078 313 L CA 1.949 56.806 54.840 0.027 0.000 0.749 313 L CB -0.375 41.702 42.059 0.030 0.000 0.901 313 L HN 0.235 nan 8.230 nan 0.000 0.433 314 E N -0.701 119.510 120.200 0.018 0.000 2.122 314 E HA -0.052 4.298 4.350 0.000 0.000 0.190 314 E C 0.519 177.127 176.600 0.013 0.000 0.977 314 E CA 0.200 56.609 56.400 0.015 0.000 0.820 314 E CB 0.064 29.772 29.700 0.014 0.000 0.770 314 E HN 0.411 nan 8.360 nan 0.000 0.462 315 K N 0.396 120.804 120.400 0.013 0.000 2.230 315 K HA 0.031 4.351 4.320 0.000 0.000 0.253 315 K C 1.036 177.643 176.600 0.011 0.000 1.008 315 K CA 0.401 56.695 56.287 0.011 0.000 0.910 315 K CB 0.753 33.260 32.500 0.011 0.000 0.994 315 K HN -0.083 nan 8.250 nan 0.000 0.495 316 T N 0.083 114.643 114.554 0.010 0.000 2.990 316 T HA 0.059 4.409 4.350 0.000 0.000 0.249 316 T C -0.302 174.404 174.700 0.009 0.000 1.039 316 T CA 0.343 62.449 62.100 0.010 0.000 1.036 316 T CB 0.222 69.095 68.868 0.009 0.000 0.994 316 T HN 0.660 nan 8.240 nan 0.000 0.489 317 K N -1.077 119.328 120.400 0.008 0.000 2.507 317 K HA 0.665 4.985 4.320 0.000 0.000 0.284 317 K C -0.122 176.482 176.600 0.006 0.000 1.038 317 K CA -0.643 55.648 56.287 0.007 0.000 0.903 317 K CB 1.047 33.551 32.500 0.006 0.000 1.531 317 K HN 0.166 nan 8.250 nan 0.000 0.430 318 G N -0.006 108.797 108.800 0.005 0.000 2.655 318 G HA2 0.000 3.961 3.960 0.000 0.000 0.680 318 G HA3 0.000 3.961 3.960 0.000 0.000 0.680 318 G C -1.133 173.768 174.900 0.003 0.000 1.302 318 G CA -0.530 44.572 45.100 0.004 0.000 0.872 318 G HN 0.438 nan 8.290 nan 0.000 0.540 319 I N 1.474 122.044 120.570 0.001 0.000 2.342 319 I HA 0.520 4.690 4.170 0.000 0.000 0.291 319 I C 1.519 177.636 176.117 -0.001 0.000 1.010 319 I CA 0.385 61.684 61.300 -0.001 0.000 1.308 319 I CB 0.446 38.444 38.000 -0.003 0.000 1.400 319 I HN 1.012 nan 8.210 nan 0.000 0.488 320 A N 6.513 129.332 122.820 -0.002 0.000 1.887 320 A HA 0.243 4.563 4.320 0.000 0.000 0.212 320 A C 0.737 178.318 177.584 -0.006 0.000 1.198 320 A CA 0.658 52.694 52.037 -0.002 0.000 0.628 320 A CB 0.267 19.267 19.000 -0.000 0.000 0.847 320 A HN 0.450 nan 8.150 nan 0.000 0.449 321 V N 1.177 121.085 119.914 -0.011 0.000 2.638 321 V HA 0.310 4.430 4.120 0.000 0.000 0.306 321 V C -1.524 174.561 176.094 -0.015 0.000 1.052 321 V CA -0.926 61.365 62.300 -0.015 0.000 0.885 321 V CB 1.773 33.582 31.823 -0.024 0.000 0.999 321 V HN 0.387 nan 8.190 nan 0.000 0.424 322 D N 3.696 124.088 120.400 -0.014 0.000 2.339 322 D HA 0.247 4.887 4.640 0.000 0.000 0.241 322 D C -0.102 176.186 176.300 -0.020 0.000 1.183 322 D CA 0.041 54.032 54.000 -0.015 0.000 0.859 322 D CB 1.520 42.312 40.800 -0.012 0.000 1.067 322 D HN 0.261 nan 8.370 nan 0.000 0.484 323 V N 4.882 124.781 119.914 -0.026 0.000 2.585 323 V HA 0.027 4.147 4.120 0.000 0.000 0.296 323 V C 1.473 177.541 176.094 -0.042 0.000 1.035 323 V CA 0.427 62.706 62.300 -0.034 0.000 1.084 323 V CB 1.036 32.834 31.823 -0.043 0.000 0.953 323 V HN 0.585 nan 8.190 nan 0.000 0.483 324 E N 2.527 122.701 120.200 -0.045 0.000 2.290 324 E HA 0.147 4.497 4.350 0.000 0.000 0.199 324 E C 0.340 176.878 176.600 -0.103 0.000 0.912 324 E CA 0.051 56.418 56.400 -0.054 0.000 0.924 324 E CB 0.608 30.291 29.700 -0.029 0.000 0.901 324 E HN 0.471 nan 8.360 nan 0.000 0.487 325 K N 0.947 121.262 120.400 -0.142 0.000 2.581 325 K HA 0.254 4.574 4.320 0.000 0.000 0.249 325 K C -1.733 174.615 176.600 -0.419 0.000 0.966 325 K CA -0.430 55.663 56.287 -0.323 0.000 0.811 325 K CB 1.810 34.056 32.500 -0.424 0.000 1.223 325 K HN -0.181 nan 8.250 nan 0.000 0.438 326 V N 6.731 126.399 119.914 -0.409 0.000 2.370 326 V HA 0.382 4.502 4.120 0.000 0.000 0.279 326 V C 0.225 176.059 176.094 -0.433 0.000 1.029 326 V CA -0.277 61.843 62.300 -0.301 0.000 0.870 326 V CB 0.803 32.514 31.823 -0.187 0.000 0.984 326 V HN 0.778 nan 8.190 nan 0.000 0.451 327 F N 1.962 121.868 119.950 -0.074 0.000 2.437 327 F HA 0.299 4.826 4.527 0.000 0.000 0.288 327 F C 1.278 176.982 175.800 -0.159 0.000 1.085 327 F CA -0.004 57.975 58.000 -0.035 0.000 1.430 327 F CB 0.202 39.209 39.000 0.012 0.000 1.120 327 F HN 0.341 nan 8.300 nan 0.000 0.556 328 M N 3.082 122.596 119.600 -0.143 0.000 2.246 328 M HA 0.195 4.675 4.480 0.000 0.000 0.350 328 M C -2.434 173.569 176.300 -0.495 0.000 1.406 328 M CA -1.690 53.285 55.300 -0.542 0.000 1.089 328 M CB 0.582 32.967 32.600 -0.358 0.000 1.782 328 M HN -0.249 nan 8.290 nan 0.000 0.457 329 P HA 0.105 nan 4.420 nan 0.000 0.270 329 P C -0.297 176.842 177.300 -0.268 0.000 1.223 329 P CA -0.032 62.823 63.100 -0.409 0.000 0.785 329 P CB 0.521 31.990 31.700 -0.384 0.000 0.923 330 R N 1.379 121.767 120.500 -0.187 0.000 2.120 330 R HA -0.129 4.211 4.340 0.000 0.000 0.234 330 R C 1.512 177.841 176.300 0.049 0.000 1.123 330 R CA 1.716 57.688 56.100 -0.213 0.000 0.975 330 R CB -0.387 29.700 30.300 -0.354 0.000 0.866 330 R HN 0.662 nan 8.270 nan 0.000 0.446 331 D N -0.809 119.670 120.400 0.132 0.000 2.317 331 D HA -0.169 4.471 4.640 0.000 0.000 0.211 331 D C 1.244 177.739 176.300 0.325 0.000 0.966 331 D CA 0.484 54.615 54.000 0.218 0.000 0.876 331 D CB -0.295 40.644 40.800 0.232 0.000 0.927 331 D HN 0.164 nan 8.370 nan 0.000 0.519 332 W N 1.133 122.491 121.300 0.097 0.000 2.335 332 W HA -0.084 4.576 4.660 0.000 0.000 0.311 332 W C 0.572 176.962 176.519 -0.215 0.000 1.213 332 W CA 0.568 57.974 57.345 0.102 0.000 1.274 332 W CB -0.974 28.644 29.460 0.263 0.000 1.148 332 W HN -0.013 nan 8.180 nan 0.000 0.498 333 Y N 0.546 120.900 120.300 0.090 0.000 2.646 333 Y HA 0.321 4.872 4.550 0.000 0.000 0.334 333 Y C -1.765 173.941 175.900 -0.324 0.000 1.004 333 Y CA -3.208 54.717 58.100 -0.293 0.000 1.301 333 Y CB 0.185 38.593 38.460 -0.086 0.000 1.093 333 Y HN -0.299 nan 8.280 nan 0.000 0.530 334 P HA 0.164 nan 4.420 nan 0.000 0.273 334 P C -0.708 176.420 177.300 -0.285 0.000 1.250 334 P CA -0.284 62.684 63.100 -0.221 0.000 0.793 334 P CB 1.110 32.680 31.700 -0.216 0.000 1.011 335 K N -0.967 119.288 120.400 -0.240 0.000 3.733 335 K HA -0.049 4.271 4.320 0.000 0.000 0.880 335 K C -0.422 175.874 176.600 -0.508 0.000 1.933 335 K CA 0.140 56.265 56.287 -0.270 0.000 1.500 335 K CB -1.511 30.884 32.500 -0.176 0.000 3.255 335 K HN 0.346 nan 8.250 nan 0.000 0.118 336 L N 0.000 120.973 121.223 -0.416 0.000 2.949 336 L HA 0.000 4.340 4.340 0.000 0.000 0.249 336 L CA 0.000 54.591 54.840 -0.415 0.000 0.813 336 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502