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 3ah1_1_B DATA FIRST_RESID -1 DATA SEQUENCE WIMSQTNAND LRNNEVFFIS PSNNTNKVLD KISQSEVKLW NKLSGANQKW DATA SEQUENCE RLIYDTNKQA YKIKVMDNTS LILTWNAPLS SVSVKTDTNG DNQYWYLLQN DATA SEQUENCE YISRNVIIRN YMNPNLVLQY NIDDTLMVST QTSSSNQFFK FSNCIYEALN DATA SEQUENCE NRNCKLQTQL NSDRFLSKNL NSQIIVLWQW FDSSRQKWII EYNETKSAYT DATA SEQUENCE LKCQENNRYL TWIQNSNNYV ETYQSTDSLI QYWNINYLDN DASKYILYNL DATA SEQUENCE QDTNRVLDVY NSQIANGTHV IVDSYHGNTN QQWIINLI 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 -1 W HA 0.000 nan 4.660 nan 0.000 0.303 -1 W C 0.000 176.536 176.519 0.029 0.000 1.175 -1 W CA 0.000 57.372 57.345 0.045 0.000 1.226 -1 W CB 0.000 29.494 29.460 0.057 0.000 1.126 0 I N 6.234 126.210 120.570 -0.989 0.000 3.006 0 I HA 0.245 4.416 4.170 0.001 0.000 0.306 0 I C 0.825 175.924 176.117 -1.697 0.000 1.250 0 I CA -1.073 59.620 61.300 -1.010 0.000 0.996 0 I CB 2.231 39.972 38.000 -0.432 0.000 1.261 0 I HN 0.736 nan 8.210 nan 0.000 0.442 1 M N 2.184 121.146 119.600 -1.062 0.000 2.106 1 M HA -0.170 4.311 4.480 0.001 0.000 0.259 1 M C 1.968 178.065 176.300 -0.339 0.000 1.068 1 M CA 2.220 57.180 55.300 -0.567 0.000 1.100 1 M CB -0.454 32.059 32.600 -0.144 0.000 1.351 1 M HN 0.780 nan 8.290 nan 0.000 0.404 2 S N -0.042 115.482 115.700 -0.294 0.000 2.507 2 S HA -0.114 4.357 4.470 0.001 0.000 0.235 2 S C 0.835 175.346 174.600 -0.148 0.000 0.988 2 S CA 0.284 58.395 58.200 -0.150 0.000 0.944 2 S CB -0.248 62.884 63.200 -0.114 0.000 0.762 2 S HN 0.488 nan 8.310 nan 0.000 0.526 3 Q N 0.852 120.479 119.800 -0.287 0.000 2.395 3 Q HA 0.271 4.612 4.340 0.001 0.000 0.271 3 Q C -0.501 175.460 176.000 -0.066 0.000 1.026 3 Q CA 0.515 56.188 55.803 -0.215 0.000 0.900 3 Q CB 0.506 29.040 28.738 -0.341 0.000 1.266 3 Q HN 0.302 nan 8.270 nan 0.000 0.430 4 T N 1.525 116.042 114.554 -0.061 0.000 2.923 4 T HA 0.248 4.598 4.350 0.001 0.000 0.311 4 T C -0.173 174.484 174.700 -0.072 0.000 1.183 4 T CA -0.727 61.344 62.100 -0.047 0.000 1.020 4 T CB 0.679 69.442 68.868 -0.175 0.000 1.165 4 T HN 0.834 nan 8.240 nan 0.000 0.482 5 N N 2.182 120.880 118.700 -0.003 0.000 2.336 5 N HA 0.183 4.923 4.740 0.001 0.000 0.189 5 N C 1.607 177.054 175.510 -0.106 0.000 1.113 5 N CA 0.611 53.664 53.050 0.006 0.000 0.858 5 N CB -0.174 38.376 38.487 0.105 0.000 0.970 5 N HN 0.534 nan 8.380 nan 0.000 0.471 6 A N 1.300 123.858 122.820 -0.438 0.000 1.972 6 A HA -0.100 4.221 4.320 0.001 0.000 0.219 6 A C 1.690 179.030 177.584 -0.408 0.000 1.169 6 A CA 1.001 52.532 52.037 -0.843 0.000 0.635 6 A CB -0.418 17.398 19.000 -1.974 0.000 0.810 6 A HN 0.346 nan 8.150 nan 0.000 0.446 7 N N 0.893 119.444 118.700 -0.248 0.000 2.383 7 N HA 0.006 4.746 4.740 0.001 0.000 0.192 7 N C -0.724 174.899 175.510 0.188 0.000 1.141 7 N CA 0.183 53.274 53.050 0.068 0.000 0.851 7 N CB -0.053 38.474 38.487 0.068 0.000 0.976 7 N HN 0.401 nan 8.380 nan 0.000 0.465 8 D N 0.563 121.014 120.400 0.084 0.000 2.400 8 D HA 0.049 4.689 4.640 0.001 0.000 0.238 8 D C 0.862 177.240 176.300 0.130 0.000 1.157 8 D CA 0.019 54.059 54.000 0.067 0.000 0.889 8 D CB 1.217 42.050 40.800 0.054 0.000 1.199 8 D HN 0.024 nan 8.370 nan 0.000 0.436 9 L N 2.288 123.493 121.223 -0.030 0.000 2.511 9 L HA 0.132 4.473 4.340 0.001 0.000 0.239 9 L C 0.981 177.919 176.870 0.113 0.000 1.400 9 L CA 0.015 54.784 54.840 -0.117 0.000 1.226 9 L CB -0.530 41.287 42.059 -0.403 0.000 1.475 9 L HN -0.008 nan 8.230 nan 0.000 0.428 10 R N 0.643 121.281 120.500 0.231 0.000 2.539 10 R HA 0.096 4.436 4.340 0.001 0.000 0.275 10 R C 0.341 176.799 176.300 0.263 0.000 1.077 10 R CA -0.692 55.521 56.100 0.188 0.000 1.097 10 R CB 0.570 30.961 30.300 0.151 0.000 1.018 10 R HN 0.232 nan 8.270 nan 0.000 0.483 11 N N 1.393 120.204 118.700 0.185 0.000 2.412 11 N HA -0.118 4.623 4.740 0.001 0.000 0.254 11 N C -0.365 175.253 175.510 0.180 0.000 1.232 11 N CA 0.962 54.142 53.050 0.217 0.000 0.880 11 N CB 0.179 38.744 38.487 0.129 0.000 1.076 11 N HN 0.703 nan 8.380 nan 0.000 0.458 12 N N -1.133 117.694 118.700 0.211 0.000 2.900 12 N HA -0.208 4.533 4.740 0.001 0.000 0.240 12 N C -1.157 174.430 175.510 0.128 0.000 0.953 12 N CA 0.789 53.929 53.050 0.149 0.000 0.950 12 N CB -0.472 38.054 38.487 0.065 0.000 1.102 12 N HN 0.622 nan 8.380 nan 0.000 0.593 13 E N 0.437 120.737 120.200 0.166 0.000 2.345 13 E HA 0.423 4.774 4.350 0.001 0.000 0.259 13 E C 0.037 176.598 176.600 -0.065 0.000 1.117 13 E CA -0.252 56.138 56.400 -0.017 0.000 0.913 13 E CB 1.463 31.097 29.700 -0.110 0.000 1.057 13 E HN -0.007 nan 8.360 nan 0.000 0.432 14 V N 2.400 122.083 119.914 -0.384 0.000 2.540 14 V HA 0.463 4.583 4.120 0.001 0.000 0.302 14 V C -0.732 175.062 176.094 -0.500 0.000 1.035 14 V CA -0.638 61.555 62.300 -0.178 0.000 0.873 14 V CB 0.768 32.616 31.823 0.043 0.000 0.992 14 V HN 0.447 nan 8.190 nan 0.000 0.428 15 F N 2.764 122.743 119.950 0.048 0.000 2.588 15 F HA 0.691 5.219 4.527 0.001 0.000 0.314 15 F C -0.465 175.295 175.800 -0.066 0.000 1.069 15 F CA -0.797 57.201 58.000 -0.003 0.000 0.931 15 F CB 1.758 40.848 39.000 0.149 0.000 1.260 15 F HN 0.267 nan 8.300 nan 0.000 0.465 16 F N 2.708 122.841 119.950 0.304 0.000 2.410 16 F HA 0.503 5.030 4.527 0.000 0.000 0.348 16 F C 0.124 175.931 175.800 0.011 0.000 1.106 16 F CA -0.867 57.251 58.000 0.196 0.000 1.163 16 F CB 0.643 39.730 39.000 0.144 0.000 1.129 16 F HN 0.113 nan 8.300 nan 0.000 0.516 17 I N 3.187 123.788 120.570 0.052 0.000 2.382 17 I HA 0.321 4.492 4.170 0.001 0.000 0.285 17 I C -0.514 175.543 176.117 -0.100 0.000 1.007 17 I CA -0.363 60.722 61.300 -0.358 0.000 1.142 17 I CB 1.230 38.743 38.000 -0.812 0.000 1.289 17 I HN 0.604 nan 8.210 nan 0.000 0.453 18 S N 6.135 121.833 115.700 -0.003 0.000 2.536 18 S HA 0.719 5.190 4.470 0.001 0.000 0.298 18 S C -2.901 171.721 174.600 0.036 0.000 1.083 18 S CA -1.898 56.318 58.200 0.027 0.000 0.995 18 S CB 2.038 65.231 63.200 -0.012 0.000 1.058 18 S HN 0.153 nan 8.310 nan 0.000 0.488 19 P HA 0.175 nan 4.420 nan 0.000 0.271 19 P C 0.906 178.000 177.300 -0.344 0.000 1.218 19 P CA -0.390 62.292 63.100 -0.697 0.000 0.780 19 P CB 0.562 31.325 31.700 -1.561 0.000 0.901 20 S N 1.445 117.023 115.700 -0.203 0.000 2.474 20 S HA -0.164 4.306 4.470 0.001 0.000 0.235 20 S C 1.193 175.781 174.600 -0.019 0.000 0.997 20 S CA 1.087 59.266 58.200 -0.034 0.000 0.949 20 S CB -1.287 61.951 63.200 0.064 0.000 0.766 20 S HN 0.519 nan 8.310 nan 0.000 0.517 21 N N 1.561 120.250 118.700 -0.018 0.000 2.494 21 N HA 0.043 4.784 4.740 0.001 0.000 0.182 21 N C 0.106 175.583 175.510 -0.054 0.000 1.076 21 N CA 0.378 53.425 53.050 -0.006 0.000 0.908 21 N CB -0.378 38.142 38.487 0.056 0.000 0.967 21 N HN 0.350 nan 8.380 nan 0.000 0.449 22 N N -1.070 117.563 118.700 -0.112 0.000 2.258 22 N HA 0.105 4.846 4.740 0.001 0.000 0.299 22 N C -0.442 175.026 175.510 -0.071 0.000 1.047 22 N CA -0.150 52.843 53.050 -0.096 0.000 0.814 22 N CB 2.207 40.616 38.487 -0.131 0.000 1.413 22 N HN 0.015 nan 8.380 nan 0.000 0.478 23 T N -0.015 114.514 114.554 -0.042 0.000 3.044 23 T HA 0.047 4.397 4.350 0.001 0.000 0.255 23 T C 0.380 175.054 174.700 -0.044 0.000 1.073 23 T CA 0.694 62.781 62.100 -0.022 0.000 1.125 23 T CB -0.010 68.856 68.868 -0.003 0.000 0.908 23 T HN 0.352 nan 8.240 nan 0.000 0.480 24 N N 1.622 120.288 118.700 -0.055 0.000 3.194 24 N HA 0.318 5.058 4.740 0.001 0.000 0.271 24 N C -1.392 174.079 175.510 -0.065 0.000 1.308 24 N CA -0.088 52.923 53.050 -0.065 0.000 1.042 24 N CB 0.312 38.763 38.487 -0.060 0.000 1.310 24 N HN 0.208 nan 8.380 nan 0.000 0.502 25 K N 0.557 120.919 120.400 -0.063 0.000 2.582 25 K HA 0.272 4.592 4.320 0.001 0.000 0.259 25 K C -1.519 175.070 176.600 -0.018 0.000 0.973 25 K CA -0.649 55.610 56.287 -0.046 0.000 0.880 25 K CB 1.053 33.500 32.500 -0.088 0.000 1.310 25 K HN 0.016 nan 8.250 nan 0.000 0.443 26 V N 1.320 121.267 119.914 0.055 0.000 2.914 26 V HA 0.665 4.785 4.120 0.001 0.000 0.314 26 V C -0.561 175.627 176.094 0.157 0.000 1.084 26 V CA -1.262 61.095 62.300 0.096 0.000 0.963 26 V CB 1.687 33.583 31.823 0.120 0.000 1.025 26 V HN 0.664 nan 8.190 nan 0.000 0.432 27 L N 2.943 124.240 121.223 0.123 0.000 2.490 27 L HA 0.510 4.850 4.340 0.001 0.000 0.274 27 L C -0.173 176.963 176.870 0.443 0.000 1.201 27 L CA 1.352 56.263 54.840 0.117 0.000 0.869 27 L CB 0.101 41.968 42.059 -0.320 0.000 1.123 27 L HN 1.054 nan 8.230 nan 0.000 0.484 28 D N 3.597 124.244 120.400 0.413 0.000 2.891 28 D HA 0.121 4.761 4.640 0.001 0.000 0.224 28 D C -1.084 175.373 176.300 0.261 0.000 1.321 28 D CA -0.607 53.589 54.000 0.326 0.000 0.929 28 D CB 1.170 42.091 40.800 0.202 0.000 1.551 28 D HN 0.463 nan 8.370 nan 0.000 0.574 29 K N 4.600 125.106 120.400 0.176 0.000 2.278 29 K HA 0.198 4.519 4.320 0.001 0.000 0.289 29 K C 1.205 177.781 176.600 -0.041 0.000 1.080 29 K CA -0.195 56.138 56.287 0.076 0.000 0.934 29 K CB 0.066 32.547 32.500 -0.032 0.000 1.093 29 K HN 0.573 nan 8.250 nan 0.000 0.459 30 I N 0.325 120.876 120.570 -0.032 0.000 3.968 30 I HA 0.130 4.300 4.170 0.001 0.000 0.328 30 I C 0.293 176.360 176.117 -0.083 0.000 1.290 30 I CA -0.471 60.750 61.300 -0.130 0.000 1.163 30 I CB 0.443 38.356 38.000 -0.144 0.000 1.024 30 I HN 0.405 nan 8.210 nan 0.000 0.413 31 S N -0.513 115.169 115.700 -0.030 0.000 2.819 31 S HA 0.312 4.782 4.470 0.001 0.000 0.299 31 S C 0.387 174.981 174.600 -0.010 0.000 1.192 31 S CA -0.551 57.638 58.200 -0.019 0.000 0.847 31 S CB 1.575 64.780 63.200 0.008 0.000 1.224 31 S HN 0.203 nan 8.310 nan 0.000 0.537 32 Q N -0.017 119.780 119.800 -0.005 0.000 2.297 32 Q HA 0.037 4.377 4.340 0.001 0.000 0.204 32 Q C 1.455 177.466 176.000 0.018 0.000 0.962 32 Q CA 1.476 57.278 55.803 -0.002 0.000 0.879 32 Q CB 0.016 28.752 28.738 -0.004 0.000 0.947 32 Q HN 0.815 nan 8.270 nan 0.000 0.462 33 S N -2.248 113.472 115.700 0.033 0.000 2.679 33 S HA 0.128 4.599 4.470 0.001 0.000 0.258 33 S C 0.128 174.773 174.600 0.076 0.000 1.068 33 S CA -0.601 57.632 58.200 0.054 0.000 1.115 33 S CB 0.449 63.677 63.200 0.046 0.000 1.078 33 S HN 0.220 nan 8.310 nan 0.000 0.603 34 E N 2.022 122.264 120.200 0.070 0.000 2.249 34 E HA 0.490 4.840 4.350 0.001 0.000 0.280 34 E C -0.814 175.854 176.600 0.113 0.000 1.016 34 E CA -0.731 55.722 56.400 0.088 0.000 0.830 34 E CB 1.569 31.315 29.700 0.076 0.000 1.081 34 E HN 0.348 nan 8.360 nan 0.000 0.395 35 V N 1.351 121.345 119.914 0.133 0.000 2.555 35 V HA 0.656 4.776 4.120 0.001 0.000 0.302 35 V C -0.464 175.718 176.094 0.146 0.000 1.038 35 V CA -0.881 61.515 62.300 0.160 0.000 0.887 35 V CB 1.484 33.397 31.823 0.150 0.000 0.991 35 V HN 0.642 nan 8.190 nan 0.000 0.434 36 K N 3.105 123.613 120.400 0.180 0.000 2.509 36 K HA 0.661 4.982 4.320 0.001 0.000 0.266 36 K C -1.295 175.438 176.600 0.222 0.000 0.987 36 K CA -1.015 55.390 56.287 0.197 0.000 0.868 36 K CB 2.767 35.419 32.500 0.254 0.000 1.421 36 K HN 0.636 nan 8.250 nan 0.000 0.444 37 L N 1.644 122.975 121.223 0.181 0.000 2.416 37 L HA 0.239 4.579 4.340 0.001 0.000 0.272 37 L C -0.376 176.645 176.870 0.252 0.000 1.161 37 L CA 0.107 55.043 54.840 0.160 0.000 0.845 37 L CB 0.285 42.378 42.059 0.057 0.000 1.119 37 L HN 0.468 nan 8.230 nan 0.000 0.464 38 W N 3.513 124.824 121.300 0.018 0.000 3.107 38 W HA 0.273 4.933 4.660 0.001 0.000 0.331 38 W C -0.689 175.823 176.519 -0.012 0.000 1.204 38 W CA -0.970 56.381 57.345 0.010 0.000 1.184 38 W CB 1.721 31.196 29.460 0.025 0.000 1.421 38 W HN 0.538 nan 8.180 nan 0.000 0.544 39 N N 2.992 121.641 118.700 -0.085 0.000 2.353 39 N HA -0.116 4.624 4.740 0.001 0.000 0.248 39 N C -0.191 175.424 175.510 0.174 0.000 1.240 39 N CA 0.684 53.743 53.050 0.016 0.000 0.862 39 N CB 0.630 39.082 38.487 -0.058 0.000 1.086 39 N HN 0.097 nan 8.380 nan 0.000 0.453 40 K N 2.671 123.093 120.400 0.038 0.000 2.383 40 K HA 0.059 4.380 4.320 0.001 0.000 0.286 40 K C 0.165 176.755 176.600 -0.016 0.000 1.051 40 K CA 0.123 56.388 56.287 -0.037 0.000 0.974 40 K CB 0.319 32.721 32.500 -0.163 0.000 0.968 40 K HN 0.526 nan 8.250 nan 0.000 0.475 41 L N 2.839 124.059 121.223 -0.005 0.000 2.966 41 L HA 0.103 4.443 4.340 0.001 0.000 0.262 41 L C 0.159 177.019 176.870 -0.016 0.000 1.165 41 L CA -0.261 54.582 54.840 0.005 0.000 0.978 41 L CB 0.433 42.516 42.059 0.040 0.000 1.337 41 L HN 0.776 nan 8.230 nan 0.000 0.563 42 S N 0.745 116.400 115.700 -0.075 0.000 3.473 42 S HA -0.175 4.295 4.470 0.001 0.000 0.339 42 S C 0.870 175.579 174.600 0.181 0.000 1.148 42 S CA 0.641 58.882 58.200 0.068 0.000 0.969 42 S CB -1.399 61.848 63.200 0.078 0.000 0.936 42 S HN 0.693 nan 8.310 nan 0.000 0.530 43 G N -0.210 108.647 108.800 0.096 0.000 2.535 43 G HA2 0.650 4.610 3.960 0.001 0.000 0.303 43 G HA3 0.650 4.610 3.960 0.001 0.000 0.303 43 G C 0.911 175.797 174.900 -0.024 0.000 1.237 43 G CA -0.142 44.966 45.100 0.012 0.000 0.986 43 G HN 0.585 nan 8.290 nan 0.000 0.494 44 A N -0.209 122.537 122.820 -0.124 0.000 2.014 44 A HA -0.024 4.296 4.320 0.001 0.000 0.218 44 A C 1.836 179.258 177.584 -0.269 0.000 1.163 44 A CA 1.649 53.557 52.037 -0.216 0.000 0.652 44 A CB -0.399 18.458 19.000 -0.239 0.000 0.808 44 A HN 0.639 nan 8.150 nan 0.000 0.449 45 N N -0.426 118.135 118.700 -0.231 0.000 2.383 45 N HA 0.017 4.758 4.740 0.001 0.000 0.192 45 N C 0.809 176.175 175.510 -0.240 0.000 1.141 45 N CA 0.313 53.182 53.050 -0.302 0.000 0.851 45 N CB -0.121 38.229 38.487 -0.228 0.000 0.976 45 N HN 0.600 nan 8.380 nan 0.000 0.465 46 Q N -0.298 119.441 119.800 -0.101 0.000 2.219 46 Q HA 0.221 4.562 4.340 0.001 0.000 0.209 46 Q C -0.486 175.614 176.000 0.166 0.000 0.854 46 Q CA 0.093 55.988 55.803 0.153 0.000 0.960 46 Q CB 0.599 29.486 28.738 0.249 0.000 1.116 46 Q HN 0.315 nan 8.270 nan 0.000 0.500 47 K N 0.338 120.568 120.400 -0.284 0.000 2.244 47 K HA 0.389 4.710 4.320 0.001 0.000 0.260 47 K C -1.480 174.781 176.600 -0.566 0.000 0.951 47 K CA -0.393 55.719 56.287 -0.292 0.000 0.826 47 K CB 1.291 33.623 32.500 -0.280 0.000 1.108 47 K HN -0.069 nan 8.250 nan 0.000 0.433 48 W N 2.189 123.495 121.300 0.009 0.000 2.781 48 W HA 0.393 5.054 4.660 0.001 0.000 0.333 48 W C -0.170 176.441 176.519 0.153 0.000 1.047 48 W CA -0.725 56.656 57.345 0.060 0.000 1.236 48 W CB 1.339 30.818 29.460 0.030 0.000 1.394 48 W HN 0.285 nan 8.180 nan 0.000 0.466 49 R N 3.484 124.169 120.500 0.308 0.000 2.312 49 R HA 0.553 4.894 4.340 0.001 0.000 0.311 49 R C -0.668 175.839 176.300 0.345 0.000 1.004 49 R CA -0.567 55.707 56.100 0.290 0.000 0.902 49 R CB 0.730 31.138 30.300 0.179 0.000 1.073 49 R HN 0.626 nan 8.270 nan 0.000 0.457 50 L N 5.782 127.249 121.223 0.407 0.000 2.290 50 L HA 0.343 4.683 4.340 0.001 0.000 0.284 50 L C -0.245 176.868 176.870 0.404 0.000 1.078 50 L CA -0.594 54.498 54.840 0.420 0.000 0.815 50 L CB 1.142 43.456 42.059 0.425 0.000 1.162 50 L HN 0.467 nan 8.230 nan 0.000 0.435 51 I N 4.056 124.856 120.570 0.384 0.000 2.390 51 I HA 0.199 4.369 4.170 0.001 0.000 0.283 51 I C -0.296 175.995 176.117 0.291 0.000 1.016 51 I CA -0.606 60.865 61.300 0.285 0.000 1.151 51 I CB 1.039 39.145 38.000 0.178 0.000 1.293 51 I HN 0.433 nan 8.210 nan 0.000 0.458 52 Y N 5.722 126.054 120.300 0.053 0.000 2.309 52 Y HA 0.296 4.847 4.550 0.000 0.000 0.327 52 Y C 0.163 176.001 175.900 -0.102 0.000 1.172 52 Y CA 0.043 58.005 58.100 -0.229 0.000 1.280 52 Y CB 0.780 39.011 38.460 -0.380 0.000 1.234 52 Y HN 0.496 nan 8.280 nan 0.000 0.512 53 D N 3.663 123.632 120.400 -0.718 0.000 2.425 53 D HA 0.162 4.803 4.640 0.001 0.000 0.240 53 D C 0.149 175.939 176.300 -0.851 0.000 1.080 53 D CA -0.144 53.534 54.000 -0.538 0.000 0.836 53 D CB 1.924 42.517 40.800 -0.345 0.000 1.125 53 D HN 0.784 nan 8.370 nan 0.000 0.525 54 T N 2.819 117.088 114.554 -0.476 0.000 2.821 54 T HA -0.100 4.250 4.350 0.001 0.000 0.267 54 T C 1.586 176.158 174.700 -0.215 0.000 1.046 54 T CA 1.128 63.063 62.100 -0.275 0.000 1.139 54 T CB -0.025 68.830 68.868 -0.021 0.000 0.871 54 T HN 0.506 nan 8.240 nan 0.000 0.454 55 N N 0.669 119.245 118.700 -0.207 0.000 2.084 55 N HA -0.044 4.696 4.740 0.001 0.000 0.190 55 N C 1.895 177.298 175.510 -0.178 0.000 1.030 55 N CA 0.881 53.840 53.050 -0.152 0.000 0.849 55 N CB -0.013 38.391 38.487 -0.137 0.000 1.012 55 N HN 0.330 nan 8.380 nan 0.000 0.423 56 K N 0.689 120.879 120.400 -0.350 0.000 2.296 56 K HA 0.003 4.324 4.320 0.001 0.000 0.200 56 K C -0.021 176.461 176.600 -0.196 0.000 1.048 56 K CA 0.420 56.456 56.287 -0.417 0.000 0.966 56 K CB 0.152 32.008 32.500 -1.073 0.000 0.754 56 K HN 0.166 nan 8.250 nan 0.000 0.466 57 Q N -0.997 118.623 119.800 -0.300 0.000 2.468 57 Q HA -0.215 4.125 4.340 0.001 0.000 0.289 57 Q C -0.789 175.191 176.000 -0.034 0.000 1.299 57 Q CA 0.307 56.022 55.803 -0.146 0.000 0.838 57 Q CB -1.446 27.396 28.738 0.173 0.000 1.195 57 Q HN 0.439 nan 8.270 nan 0.000 0.456 58 A N -0.421 122.137 122.820 -0.436 0.000 2.569 58 A HA 0.843 5.163 4.320 0.001 0.000 0.290 58 A C -1.516 175.996 177.584 -0.119 0.000 1.136 58 A CA -0.635 51.314 52.037 -0.146 0.000 0.710 58 A CB 1.234 19.994 19.000 -0.401 0.000 1.303 58 A HN 0.219 nan 8.150 nan 0.000 0.413 59 Y N 0.531 120.971 120.300 0.233 0.000 2.468 59 Y HA 0.516 5.066 4.550 0.000 0.000 0.342 59 Y C 0.396 176.444 175.900 0.247 0.000 1.021 59 Y CA -0.649 57.618 58.100 0.279 0.000 1.079 59 Y CB 2.027 40.658 38.460 0.285 0.000 1.226 59 Y HN 0.575 nan 8.280 nan 0.000 0.460 60 K N 2.845 123.405 120.400 0.266 0.000 2.144 60 K HA 0.556 4.876 4.320 0.001 0.000 0.270 60 K C -1.068 175.689 176.600 0.261 0.000 1.005 60 K CA -0.384 55.981 56.287 0.130 0.000 0.932 60 K CB 1.121 33.583 32.500 -0.062 0.000 1.021 60 K HN 0.526 nan 8.250 nan 0.000 0.462 61 I N 2.771 123.481 120.570 0.234 0.000 2.390 61 I HA 0.218 4.388 4.170 0.001 0.000 0.283 61 I C -0.470 175.846 176.117 0.332 0.000 1.016 61 I CA -0.581 60.848 61.300 0.216 0.000 1.151 61 I CB 1.322 39.296 38.000 -0.044 0.000 1.293 61 I HN 0.404 nan 8.210 nan 0.000 0.458 62 K N 5.840 126.451 120.400 0.351 0.000 2.274 62 K HA 0.498 4.818 4.320 0.001 0.000 0.262 62 K C -0.883 175.813 176.600 0.160 0.000 0.961 62 K CA -0.569 55.871 56.287 0.255 0.000 0.833 62 K CB 2.330 34.918 32.500 0.147 0.000 1.102 62 K HN 0.353 nan 8.250 nan 0.000 0.436 63 V N 5.558 125.427 119.914 -0.074 0.000 2.715 63 V HA 0.082 4.203 4.120 0.001 0.000 0.299 63 V C 0.592 176.470 176.094 -0.360 0.000 1.054 63 V CA 0.027 61.956 62.300 -0.617 0.000 1.077 63 V CB 1.045 32.361 31.823 -0.846 0.000 0.972 63 V HN 0.898 nan 8.190 nan 0.000 0.484 64 M N 4.490 123.835 119.600 -0.424 0.000 2.637 64 M HA 0.190 4.670 4.480 0.001 0.000 0.286 64 M C 0.670 176.805 176.300 -0.275 0.000 1.246 64 M CA 0.060 55.193 55.300 -0.279 0.000 0.978 64 M CB -0.719 31.712 32.600 -0.281 0.000 1.417 64 M HN 0.905 nan 8.290 nan 0.000 0.487 65 D N -0.371 119.871 120.400 -0.263 0.000 2.342 65 D HA -0.015 4.626 4.640 0.001 0.000 0.221 65 D C 0.612 176.816 176.300 -0.160 0.000 1.101 65 D CA 0.110 53.979 54.000 -0.218 0.000 0.837 65 D CB -0.236 40.435 40.800 -0.216 0.000 0.938 65 D HN 0.395 nan 8.370 nan 0.000 0.508 66 N N -0.429 118.188 118.700 -0.138 0.000 2.926 66 N HA -0.212 4.529 4.740 0.001 0.000 0.249 66 N C 0.128 175.593 175.510 -0.075 0.000 1.100 66 N CA 1.576 54.568 53.050 -0.096 0.000 0.777 66 N CB -2.701 35.732 38.487 -0.089 0.000 1.112 66 N HN 0.368 nan 8.380 nan 0.000 0.552 67 T N -4.959 109.547 114.554 -0.080 0.000 2.990 67 T HA 0.308 4.658 4.350 0.001 0.000 0.249 67 T C 0.892 175.570 174.700 -0.037 0.000 1.039 67 T CA 0.816 62.882 62.100 -0.057 0.000 1.036 67 T CB -0.150 68.680 68.868 -0.063 0.000 0.994 67 T HN 0.759 nan 8.240 nan 0.000 0.489 68 S N 0.946 116.623 115.700 -0.039 0.000 3.561 68 S HA -0.126 4.344 4.470 0.001 0.000 0.318 68 S C 0.171 174.776 174.600 0.009 0.000 1.181 68 S CA 0.197 58.390 58.200 -0.011 0.000 0.916 68 S CB -2.543 60.656 63.200 -0.001 0.000 0.966 68 S HN 0.651 nan 8.310 nan 0.000 0.550 69 L N 1.439 122.666 121.223 0.007 0.000 2.439 69 L HA 0.669 5.009 4.340 0.001 0.000 0.261 69 L C 0.682 177.608 176.870 0.094 0.000 1.153 69 L CA -0.501 54.364 54.840 0.042 0.000 0.808 69 L CB 0.604 42.686 42.059 0.038 0.000 1.126 69 L HN 0.490 nan 8.230 nan 0.000 0.460 70 I N -0.244 120.402 120.570 0.127 0.000 2.785 70 I HA 0.404 4.574 4.170 0.001 0.000 0.302 70 I C -0.728 175.530 176.117 0.235 0.000 1.069 70 I CA -1.198 60.216 61.300 0.189 0.000 1.045 70 I CB 2.025 40.100 38.000 0.125 0.000 1.236 70 I HN 0.312 nan 8.210 nan 0.000 0.429 71 L N 3.906 125.291 121.223 0.270 0.000 2.534 71 L HA 0.306 4.646 4.340 0.001 0.000 0.271 71 L C -0.332 176.804 176.870 0.443 0.000 1.178 71 L CA 1.485 56.454 54.840 0.215 0.000 0.907 71 L CB 0.312 42.290 42.059 -0.136 0.000 1.164 71 L HN 0.789 nan 8.230 nan 0.000 0.482 72 T N 5.170 119.964 114.554 0.400 0.000 2.881 72 T HA 0.155 4.505 4.350 0.001 0.000 0.291 72 T C -1.246 173.716 174.700 0.437 0.000 0.990 72 T CA -0.288 62.034 62.100 0.370 0.000 0.976 72 T CB 0.393 69.374 68.868 0.188 0.000 0.970 72 T HN 0.568 nan 8.240 nan 0.000 0.438 73 W N 4.428 125.864 121.300 0.227 0.000 2.368 73 W HA 0.254 4.915 4.660 0.001 0.000 0.316 73 W C -0.255 176.307 176.519 0.072 0.000 1.375 73 W CA -1.210 56.224 57.345 0.148 0.000 1.261 73 W CB -0.525 28.927 29.460 -0.014 0.000 1.298 73 W HN 0.607 nan 8.180 nan 0.000 0.539 74 N N 5.643 124.335 118.700 -0.014 0.000 3.103 74 N HA 0.300 5.041 4.740 0.001 0.000 0.305 74 N C 0.124 175.278 175.510 -0.592 0.000 1.232 74 N CA -0.317 52.602 53.050 -0.217 0.000 1.190 74 N CB 0.137 38.616 38.487 -0.013 0.000 1.461 74 N HN 0.499 nan 8.380 nan 0.000 0.538 75 A N 1.882 123.977 122.820 -1.209 0.000 2.498 75 A HA 0.144 4.465 4.320 0.001 0.000 0.239 75 A C -1.009 176.244 177.584 -0.551 0.000 1.068 75 A CA -0.781 50.433 52.037 -1.371 0.000 0.766 75 A CB 0.141 18.160 19.000 -1.636 0.000 1.003 75 A HN 0.387 nan 8.150 nan 0.000 0.497 76 P HA 0.247 nan 4.420 nan 0.000 0.266 76 P C -0.036 177.282 177.300 0.030 0.000 1.381 76 P CA -0.020 62.967 63.100 -0.189 0.000 0.940 76 P CB 0.025 31.681 31.700 -0.073 0.000 1.435 77 L N 0.195 121.420 121.223 0.003 0.000 2.543 77 L HA 0.206 4.546 4.340 0.001 0.000 0.231 77 L C 1.768 178.844 176.870 0.344 0.000 1.194 77 L CA -0.063 54.854 54.840 0.128 0.000 0.823 77 L CB 0.096 42.197 42.059 0.069 0.000 1.374 77 L HN -0.107 nan 8.230 nan 0.000 0.507 78 S N -2.349 113.519 115.700 0.281 0.000 2.556 78 S HA 0.059 4.529 4.470 0.001 0.000 0.216 78 S C 0.540 175.320 174.600 0.300 0.000 0.970 78 S CA -0.307 58.077 58.200 0.306 0.000 0.912 78 S CB -0.222 63.077 63.200 0.166 0.000 0.790 78 S HN 0.630 nan 8.310 nan 0.000 0.504 79 S N 1.533 117.404 115.700 0.284 0.000 2.646 79 S HA 0.733 5.203 4.470 0.001 0.000 0.276 79 S C -0.039 174.751 174.600 0.316 0.000 1.222 79 S CA -0.356 57.985 58.200 0.235 0.000 1.014 79 S CB 1.304 64.596 63.200 0.154 0.000 0.991 79 S HN 0.828 nan 8.310 nan 0.000 0.533 80 V N -0.740 119.323 119.914 0.248 0.000 2.815 80 V HA 0.983 5.103 4.120 0.001 0.000 0.314 80 V C -0.172 176.028 176.094 0.176 0.000 1.064 80 V CA -0.322 62.134 62.300 0.259 0.000 0.952 80 V CB 1.064 33.020 31.823 0.220 0.000 1.020 80 V HN 1.388 nan 8.190 nan 0.000 0.439 81 S N 1.493 117.299 115.700 0.177 0.000 2.705 81 S HA 0.841 5.311 4.470 0.001 0.000 0.280 81 S C -0.615 174.081 174.600 0.160 0.000 1.174 81 S CA -0.226 58.059 58.200 0.142 0.000 0.823 81 S CB 1.384 64.652 63.200 0.113 0.000 1.162 81 S HN 2.229 nan 8.310 nan 0.000 0.487 82 V N -0.746 119.260 119.914 0.153 0.000 2.398 82 V HA 0.800 4.920 4.120 0.001 0.000 0.286 82 V C -0.617 175.544 176.094 0.111 0.000 1.026 82 V CA -0.491 61.908 62.300 0.165 0.000 0.868 82 V CB 0.493 32.433 31.823 0.194 0.000 0.982 82 V HN 0.951 nan 8.190 nan 0.000 0.443 83 K N 2.147 122.609 120.400 0.104 0.000 2.480 83 K HA 0.565 4.885 4.320 0.001 0.000 0.258 83 K C -0.350 176.282 176.600 0.054 0.000 0.990 83 K CA -0.888 55.439 56.287 0.067 0.000 0.857 83 K CB 2.373 34.907 32.500 0.057 0.000 1.384 83 K HN 0.775 nan 8.250 nan 0.000 0.446 84 T N 1.442 116.016 114.554 0.034 0.000 2.933 84 T HA -0.095 4.255 4.350 0.001 0.000 0.306 84 T C -0.035 174.678 174.700 0.022 0.000 1.045 84 T CA 0.285 62.400 62.100 0.024 0.000 1.143 84 T CB 0.092 68.969 68.868 0.015 0.000 1.003 84 T HN 0.415 nan 8.240 nan 0.000 0.540 85 D N 2.538 122.948 120.400 0.017 0.000 2.342 85 D HA 0.066 4.706 4.640 0.001 0.000 0.260 85 D C 1.100 177.403 176.300 0.006 0.000 1.278 85 D CA -0.215 53.788 54.000 0.004 0.000 0.910 85 D CB 0.343 41.143 40.800 0.001 0.000 1.079 85 D HN 0.628 nan 8.370 nan 0.000 0.496 86 T N 0.403 114.961 114.554 0.006 0.000 3.174 86 T HA 0.157 4.507 4.350 0.001 0.000 0.269 86 T C 0.934 175.652 174.700 0.030 0.000 1.017 86 T CA -0.496 61.613 62.100 0.015 0.000 0.899 86 T CB -0.475 68.400 68.868 0.012 0.000 1.077 86 T HN 0.623 nan 8.240 nan 0.000 0.552 87 N N 0.321 119.037 118.700 0.027 0.000 2.828 87 N HA -0.139 4.601 4.740 0.001 0.000 0.248 87 N C 0.617 176.236 175.510 0.182 0.000 1.044 87 N CA 0.353 53.466 53.050 0.105 0.000 0.851 87 N CB -1.224 37.331 38.487 0.113 0.000 1.136 87 N HN 0.745 nan 8.380 nan 0.000 0.572 88 G N 0.359 109.215 108.800 0.095 0.000 2.491 88 G HA2 0.061 4.021 3.960 0.001 0.000 0.238 88 G HA3 0.061 4.021 3.960 0.001 0.000 0.238 88 G C 0.787 175.802 174.900 0.191 0.000 1.277 88 G CA 0.064 45.224 45.100 0.101 0.000 0.851 88 G HN 0.202 nan 8.290 nan 0.000 0.573 89 D N 0.670 121.184 120.400 0.190 0.000 2.182 89 D HA -0.163 4.478 4.640 0.001 0.000 0.201 89 D C 2.283 178.705 176.300 0.204 0.000 0.986 89 D CA 1.354 55.529 54.000 0.291 0.000 0.847 89 D CB 0.062 40.999 40.800 0.228 0.000 0.942 89 D HN 0.615 nan 8.370 nan 0.000 0.467 90 N N 0.712 119.461 118.700 0.082 0.000 2.573 90 N HA -0.161 4.580 4.740 0.001 0.000 0.187 90 N C 0.952 176.415 175.510 -0.079 0.000 1.107 90 N CA 0.496 53.562 53.050 0.027 0.000 0.918 90 N CB -0.310 38.143 38.487 -0.056 0.000 0.966 90 N HN 0.336 nan 8.380 nan 0.000 0.448 91 Q N -0.880 118.890 119.800 -0.050 0.000 2.280 91 Q HA 0.163 4.504 4.340 0.001 0.000 0.201 91 Q C -0.581 175.272 176.000 -0.245 0.000 0.890 91 Q CA -0.004 55.753 55.803 -0.077 0.000 0.947 91 Q CB 0.268 28.958 28.738 -0.080 0.000 1.081 91 Q HN 0.401 nan 8.270 nan 0.000 0.502 92 Y N -0.693 119.438 120.300 -0.283 0.000 2.446 92 Y HA 0.371 4.921 4.550 0.001 0.000 0.338 92 Y C -0.841 174.757 175.900 -0.503 0.000 1.055 92 Y CA -0.912 57.033 58.100 -0.258 0.000 1.101 92 Y CB 1.283 39.514 38.460 -0.381 0.000 1.221 92 Y HN -0.022 nan 8.280 nan 0.000 0.460 93 W N 1.852 123.250 121.300 0.163 0.000 2.957 93 W HA 0.441 5.101 4.660 0.000 0.000 0.336 93 W C -1.690 174.923 176.519 0.155 0.000 1.087 93 W CA -1.018 56.395 57.345 0.113 0.000 1.235 93 W CB 0.717 30.232 29.460 0.092 0.000 1.399 93 W HN 0.298 nan 8.180 nan 0.000 0.480 94 Y N 3.500 124.066 120.300 0.443 0.000 2.436 94 Y HA 0.348 4.898 4.550 0.001 0.000 0.336 94 Y C 0.414 176.485 175.900 0.285 0.000 1.049 94 Y CA -0.386 57.931 58.100 0.361 0.000 1.294 94 Y CB 0.325 38.939 38.460 0.256 0.000 1.179 94 Y HN 0.095 nan 8.280 nan 0.000 0.520 95 L N 6.470 127.937 121.223 0.407 0.000 2.294 95 L HA 0.511 4.851 4.340 0.001 0.000 0.283 95 L C -0.866 176.045 176.870 0.068 0.000 1.015 95 L CA -0.367 54.498 54.840 0.042 0.000 0.831 95 L CB 0.742 42.530 42.059 -0.452 0.000 1.217 95 L HN 0.483 nan 8.230 nan 0.000 0.420 96 L N 3.572 124.827 121.223 0.053 0.000 2.408 96 L HA 0.519 4.860 4.340 0.001 0.000 0.268 96 L C -0.563 176.321 176.870 0.023 0.000 0.986 96 L CA -0.473 54.402 54.840 0.058 0.000 0.820 96 L CB 2.574 44.690 42.059 0.094 0.000 1.303 96 L HN 0.534 nan 8.230 nan 0.000 0.411 97 Q N 2.425 122.230 119.800 0.008 0.000 2.312 97 Q HA 0.283 4.623 4.340 0.001 0.000 0.263 97 Q C -0.689 175.336 176.000 0.043 0.000 0.995 97 Q CA -0.694 55.110 55.803 0.001 0.000 0.853 97 Q CB 1.752 30.468 28.738 -0.037 0.000 1.300 97 Q HN 0.534 nan 8.270 nan 0.000 0.448 98 N N 3.098 121.812 118.700 0.024 0.000 2.430 98 N HA -0.054 4.686 4.740 0.001 0.000 0.265 98 N C -0.105 175.423 175.510 0.031 0.000 1.100 98 N CA 0.295 53.356 53.050 0.019 0.000 0.961 98 N CB 0.587 39.032 38.487 -0.071 0.000 1.075 98 N HN 0.787 nan 8.380 nan 0.000 0.478 99 Y N 5.160 125.445 120.300 -0.025 0.000 2.242 99 Y HA -0.033 4.517 4.550 0.000 0.000 0.291 99 Y C 1.666 177.556 175.900 -0.016 0.000 1.137 99 Y CA 1.486 59.577 58.100 -0.014 0.000 1.181 99 Y CB 0.146 38.607 38.460 0.001 0.000 0.989 99 Y HN 0.642 nan 8.280 nan 0.000 0.527 100 I N -0.810 119.751 120.570 -0.015 0.000 2.296 100 I HA -0.216 3.954 4.170 0.001 0.000 0.242 100 I C 2.515 178.548 176.117 -0.141 0.000 1.087 100 I CA 1.369 62.623 61.300 -0.077 0.000 1.393 100 I CB -0.587 37.431 38.000 0.029 0.000 1.093 100 I HN 0.264 nan 8.210 nan 0.000 0.421 101 S N 0.211 115.834 115.700 -0.128 0.000 2.461 101 S HA -0.070 4.401 4.470 0.001 0.000 0.228 101 S C 1.246 175.761 174.600 -0.142 0.000 1.005 101 S CA 0.072 58.182 58.200 -0.150 0.000 0.942 101 S CB 0.088 63.158 63.200 -0.216 0.000 0.776 101 S HN 0.333 nan 8.310 nan 0.000 0.514 102 R N 0.238 120.653 120.500 -0.143 0.000 3.954 102 R HA -0.090 4.250 4.340 0.001 0.000 0.422 102 R C -1.096 175.176 176.300 -0.046 0.000 1.091 102 R CA 0.865 56.903 56.100 -0.103 0.000 1.168 102 R CB -3.045 27.199 30.300 -0.093 0.000 1.752 102 R HN 0.524 nan 8.270 nan 0.000 0.547 103 N N 0.601 119.250 118.700 -0.085 0.000 2.503 103 N HA 0.337 5.077 4.740 0.001 0.000 0.267 103 N C -0.100 175.456 175.510 0.077 0.000 1.214 103 N CA -0.055 52.983 53.050 -0.020 0.000 0.959 103 N CB 1.136 39.465 38.487 -0.265 0.000 1.142 103 N HN -0.106 nan 8.380 nan 0.000 0.455 104 V N 2.279 122.334 119.914 0.236 0.000 2.656 104 V HA 0.437 4.557 4.120 0.001 0.000 0.307 104 V C 0.206 176.531 176.094 0.384 0.000 1.051 104 V CA -0.741 61.678 62.300 0.200 0.000 0.893 104 V CB 1.921 33.734 31.823 -0.016 0.000 0.999 104 V HN 0.470 nan 8.190 nan 0.000 0.426 105 I N 5.084 125.833 120.570 0.299 0.000 2.353 105 I HA 0.425 4.595 4.170 0.001 0.000 0.293 105 I C -0.399 175.843 176.117 0.210 0.000 0.992 105 I CA -0.378 61.095 61.300 0.287 0.000 1.268 105 I CB 1.540 39.670 38.000 0.218 0.000 1.387 105 I HN 0.460 nan 8.210 nan 0.000 0.478 106 I N 7.058 127.746 120.570 0.197 0.000 2.313 106 I HA 0.324 4.495 4.170 0.001 0.000 0.286 106 I C 0.191 176.488 176.117 0.300 0.000 1.091 106 I CA -0.385 60.985 61.300 0.116 0.000 1.216 106 I CB 0.381 38.237 38.000 -0.239 0.000 1.434 106 I HN 0.511 nan 8.210 nan 0.000 0.487 107 R N 5.467 126.204 120.500 0.394 0.000 2.294 107 R HA 0.263 4.603 4.340 0.001 0.000 0.319 107 R C -0.036 176.491 176.300 0.378 0.000 0.984 107 R CA -0.568 55.748 56.100 0.359 0.000 0.861 107 R CB 1.060 31.557 30.300 0.329 0.000 1.104 107 R HN 0.569 nan 8.270 nan 0.000 0.451 108 N N 3.200 121.970 118.700 0.117 0.000 2.492 108 N HA -0.123 4.617 4.740 0.001 0.000 0.262 108 N C 0.381 175.793 175.510 -0.163 0.000 1.202 108 N CA 0.259 53.128 53.050 -0.301 0.000 0.926 108 N CB 0.604 38.757 38.487 -0.558 0.000 1.078 108 N HN 0.630 nan 8.380 nan 0.000 0.454 109 Y N 4.377 124.427 120.300 -0.416 0.000 2.163 109 Y HA -0.148 4.402 4.550 0.001 0.000 0.288 109 Y C 2.532 178.334 175.900 -0.163 0.000 1.136 109 Y CA 1.676 59.518 58.100 -0.430 0.000 1.147 109 Y CB -0.076 38.111 38.460 -0.454 0.000 0.987 109 Y HN 0.683 nan 8.280 nan 0.000 0.509 110 M N 0.012 119.561 119.600 -0.085 0.000 2.108 110 M HA -0.200 4.281 4.480 0.001 0.000 0.261 110 M C -0.143 176.141 176.300 -0.025 0.000 1.066 110 M CA 1.877 57.158 55.300 -0.032 0.000 1.107 110 M CB -0.033 32.672 32.600 0.176 0.000 1.356 110 M HN 0.250 nan 8.290 nan 0.000 0.406 111 N N -0.238 118.456 118.700 -0.010 0.000 2.648 111 N HA 0.267 5.007 4.740 0.001 0.000 0.261 111 N C -2.455 172.996 175.510 -0.099 0.000 1.138 111 N CA -1.900 51.123 53.050 -0.046 0.000 0.804 111 N CB 1.314 39.804 38.487 0.006 0.000 1.237 111 N HN -0.003 nan 8.380 nan 0.000 0.532 112 P HA 0.009 nan 4.420 nan 0.000 0.237 112 P C 0.446 177.753 177.300 0.011 0.000 1.178 112 P CA 0.491 63.630 63.100 0.066 0.000 0.766 112 P CB 0.454 32.249 31.700 0.159 0.000 0.876 113 N N 0.098 118.778 118.700 -0.033 0.000 2.364 113 N HA -0.041 4.699 4.740 0.001 0.000 0.183 113 N C 0.784 176.248 175.510 -0.077 0.000 1.022 113 N CA 0.764 53.787 53.050 -0.046 0.000 0.883 113 N CB -0.093 38.367 38.487 -0.045 0.000 0.965 113 N HN 0.317 nan 8.380 nan 0.000 0.438 114 L N 1.386 122.525 121.223 -0.141 0.000 2.295 114 L HA 0.424 4.765 4.340 0.001 0.000 0.285 114 L C -0.028 176.774 176.870 -0.112 0.000 1.035 114 L CA -0.913 53.805 54.840 -0.205 0.000 0.806 114 L CB 1.874 43.645 42.059 -0.480 0.000 1.214 114 L HN -0.206 nan 8.230 nan 0.000 0.426 115 V N 1.168 121.050 119.914 -0.054 0.000 2.680 115 V HA 0.492 4.612 4.120 0.001 0.000 0.309 115 V C -0.348 175.791 176.094 0.075 0.000 1.052 115 V CA -1.094 61.236 62.300 0.050 0.000 0.908 115 V CB 1.980 33.825 31.823 0.038 0.000 1.001 115 V HN 0.584 nan 8.190 nan 0.000 0.431 116 L N 4.541 125.856 121.223 0.152 0.000 2.490 116 L HA 0.480 4.820 4.340 0.001 0.000 0.274 116 L C 0.207 177.248 176.870 0.285 0.000 1.201 116 L CA 1.222 56.140 54.840 0.131 0.000 0.869 116 L CB 0.420 42.406 42.059 -0.122 0.000 1.123 116 L HN 1.123 nan 8.230 nan 0.000 0.484 117 Q N 3.557 123.509 119.800 0.252 0.000 2.575 117 Q HA 0.450 4.790 4.340 0.001 0.000 0.290 117 Q C -1.860 174.261 176.000 0.201 0.000 0.963 117 Q CA -1.020 54.904 55.803 0.203 0.000 0.783 117 Q CB 1.233 29.948 28.738 -0.040 0.000 1.467 117 Q HN 0.553 nan 8.270 nan 0.000 0.402 118 Y N -0.623 119.695 120.300 0.031 0.000 2.446 118 Y HA 0.657 5.207 4.550 0.001 0.000 0.338 118 Y C -0.800 175.101 175.900 0.002 0.000 1.055 118 Y CA -0.928 57.189 58.100 0.029 0.000 1.101 118 Y CB 1.333 39.796 38.460 0.005 0.000 1.221 118 Y HN 0.656 nan 8.280 nan 0.000 0.460 119 N N 2.130 120.909 118.700 0.132 0.000 2.472 119 N HA 0.362 5.103 4.740 0.001 0.000 0.289 119 N C 0.564 176.134 175.510 0.101 0.000 1.156 119 N CA -0.911 52.175 53.050 0.060 0.000 0.940 119 N CB 2.015 40.533 38.487 0.052 0.000 1.200 119 N HN 0.698 nan 8.380 nan 0.000 0.511 120 I N 0.583 121.186 120.570 0.054 0.000 2.185 120 I HA -0.332 3.839 4.170 0.001 0.000 0.246 120 I C 1.197 177.340 176.117 0.044 0.000 1.088 120 I CA 1.557 62.887 61.300 0.049 0.000 1.347 120 I CB -0.378 37.634 38.000 0.020 0.000 1.041 120 I HN 0.672 nan 8.210 nan 0.000 0.415 121 D N -0.780 119.646 120.400 0.043 0.000 2.332 121 D HA -0.095 4.546 4.640 0.001 0.000 0.244 121 D C 0.433 176.761 176.300 0.046 0.000 1.136 121 D CA 0.254 54.275 54.000 0.034 0.000 0.884 121 D CB -0.362 40.459 40.800 0.035 0.000 0.906 121 D HN 0.275 nan 8.370 nan 0.000 0.520 122 D N -1.110 119.328 120.400 0.064 0.000 2.946 122 D HA -0.175 4.465 4.640 0.001 0.000 0.202 122 D C 0.132 176.496 176.300 0.108 0.000 1.068 122 D CA 1.628 55.673 54.000 0.073 0.000 1.011 122 D CB -1.956 38.861 40.800 0.029 0.000 1.105 122 D HN 0.594 nan 8.370 nan 0.000 0.425 123 T N -1.576 113.042 114.554 0.107 0.000 2.874 123 T HA 0.642 4.993 4.350 0.001 0.000 0.281 123 T C 0.660 175.439 174.700 0.131 0.000 0.994 123 T CA -0.834 61.335 62.100 0.115 0.000 1.015 123 T CB 1.811 70.739 68.868 0.101 0.000 1.028 123 T HN 0.141 nan 8.240 nan 0.000 0.523 124 L N 1.580 122.880 121.223 0.128 0.000 2.334 124 L HA 0.731 5.072 4.340 0.001 0.000 0.270 124 L C 0.198 177.144 176.870 0.127 0.000 1.018 124 L CA -1.199 53.725 54.840 0.141 0.000 0.811 124 L CB 1.670 43.795 42.059 0.110 0.000 1.271 124 L HN 0.784 nan 8.230 nan 0.000 0.443 125 M N 1.001 120.674 119.600 0.122 0.000 2.550 125 M HA 0.693 5.173 4.480 0.001 0.000 0.292 125 M C -0.969 175.384 176.300 0.088 0.000 1.221 125 M CA -1.045 54.322 55.300 0.111 0.000 0.873 125 M CB 2.238 34.886 32.600 0.080 0.000 1.727 125 M HN 0.249 nan 8.290 nan 0.000 0.459 126 V N -0.345 119.606 119.914 0.061 0.000 2.370 126 V HA 0.901 5.021 4.120 0.001 0.000 0.279 126 V C -0.531 175.495 176.094 -0.114 0.000 1.029 126 V CA 0.119 62.368 62.300 -0.085 0.000 0.870 126 V CB 0.932 32.527 31.823 -0.379 0.000 0.984 126 V HN 1.020 nan 8.190 nan 0.000 0.451 127 S N 3.492 119.131 115.700 -0.101 0.000 2.656 127 S HA 0.714 5.184 4.470 0.001 0.000 0.273 127 S C -0.025 174.522 174.600 -0.088 0.000 1.168 127 S CA 0.021 58.173 58.200 -0.078 0.000 0.817 127 S CB 2.000 65.179 63.200 -0.036 0.000 1.146 127 S HN 1.549 nan 8.310 nan 0.000 0.475 128 T N 0.855 115.368 114.554 -0.069 0.000 2.932 128 T HA 0.278 4.629 4.350 0.001 0.000 0.312 128 T C 0.188 174.850 174.700 -0.064 0.000 1.071 128 T CA -0.223 61.839 62.100 -0.063 0.000 1.128 128 T CB 0.295 69.137 68.868 -0.043 0.000 0.984 128 T HN 0.687 nan 8.240 nan 0.000 0.549 129 Q N 0.802 120.564 119.800 -0.062 0.000 2.354 129 Q HA 0.445 4.785 4.340 0.001 0.000 0.244 129 Q C 0.345 176.300 176.000 -0.074 0.000 0.969 129 Q CA -0.492 55.265 55.803 -0.077 0.000 0.885 129 Q CB 0.732 29.430 28.738 -0.066 0.000 1.241 129 Q HN 1.013 nan 8.270 nan 0.000 0.461 130 T N -2.065 112.430 114.554 -0.097 0.000 2.573 130 T HA 0.314 4.665 4.350 0.001 0.000 0.259 130 T C 0.566 175.215 174.700 -0.086 0.000 0.886 130 T CA 0.038 62.091 62.100 -0.078 0.000 1.110 130 T CB 0.598 69.420 68.868 -0.077 0.000 1.421 130 T HN 0.561 nan 8.240 nan 0.000 0.523 131 S N -0.414 115.251 115.700 -0.058 0.000 2.523 131 S HA 0.270 4.740 4.470 0.001 0.000 0.217 131 S C 1.059 175.647 174.600 -0.020 0.000 0.996 131 S CA 0.413 58.599 58.200 -0.024 0.000 0.921 131 S CB -0.422 62.786 63.200 0.015 0.000 0.829 131 S HN 0.897 nan 8.310 nan 0.000 0.495 132 S N 1.702 117.363 115.700 -0.065 0.000 2.580 132 S HA 0.185 4.655 4.470 0.001 0.000 0.266 132 S C 1.424 175.976 174.600 -0.080 0.000 1.354 132 S CA 0.285 58.449 58.200 -0.060 0.000 1.008 132 S CB 0.756 63.899 63.200 -0.096 0.000 0.898 132 S HN 0.675 nan 8.310 nan 0.000 0.555 133 S N 2.180 117.875 115.700 -0.007 0.000 2.522 133 S HA -0.093 4.377 4.470 0.001 0.000 0.227 133 S C 1.423 175.999 174.600 -0.040 0.000 0.986 133 S CA 0.683 58.949 58.200 0.108 0.000 0.929 133 S CB -0.686 62.608 63.200 0.156 0.000 0.769 133 S HN 0.870 nan 8.310 nan 0.000 0.529 134 N N 1.516 120.054 118.700 -0.269 0.000 2.573 134 N HA -0.139 4.601 4.740 0.001 0.000 0.187 134 N C 0.960 176.162 175.510 -0.512 0.000 1.107 134 N CA 0.723 53.364 53.050 -0.681 0.000 0.918 134 N CB -0.443 37.577 38.487 -0.779 0.000 0.966 134 N HN 0.619 nan 8.380 nan 0.000 0.448 135 Q N -1.024 118.554 119.800 -0.371 0.000 2.247 135 Q HA 0.295 4.636 4.340 0.001 0.000 0.211 135 Q C -0.809 175.050 176.000 -0.236 0.000 0.861 135 Q CA -0.177 55.462 55.803 -0.273 0.000 0.949 135 Q CB 0.377 28.921 28.738 -0.324 0.000 1.115 135 Q HN 0.163 nan 8.270 nan 0.000 0.507 136 F N 0.071 119.982 119.950 -0.064 0.000 2.399 136 F HA 0.473 5.000 4.527 -0.000 0.000 0.334 136 F C -0.114 175.544 175.800 -0.238 0.000 1.097 136 F CA -1.165 56.829 58.000 -0.010 0.000 1.076 136 F CB 0.651 39.654 39.000 0.004 0.000 1.162 136 F HN -0.157 nan 8.300 nan 0.000 0.495 137 F N 1.189 121.329 119.950 0.316 0.000 2.577 137 F HA 0.529 5.056 4.527 0.001 0.000 0.318 137 F C -0.231 175.690 175.800 0.202 0.000 1.065 137 F CA -1.172 56.936 58.000 0.180 0.000 0.929 137 F CB 1.919 40.989 39.000 0.117 0.000 1.237 137 F HN 0.160 nan 8.300 nan 0.000 0.468 138 K N 1.843 122.417 120.400 0.289 0.000 2.182 138 K HA 0.503 4.823 4.320 0.001 0.000 0.262 138 K C -1.601 175.136 176.600 0.228 0.000 0.957 138 K CA -0.567 55.869 56.287 0.249 0.000 0.842 138 K CB 1.850 34.428 32.500 0.130 0.000 1.099 138 K HN 0.460 nan 8.250 nan 0.000 0.438 139 F N 0.956 120.937 119.950 0.053 0.000 2.402 139 F HA 0.197 4.724 4.527 0.001 0.000 0.355 139 F C 0.203 176.152 175.800 0.248 0.000 1.123 139 F CA -0.541 57.489 58.000 0.051 0.000 1.021 139 F CB 1.843 40.657 39.000 -0.311 0.000 1.160 139 F HN 0.300 nan 8.300 nan 0.000 0.451 140 S N 3.607 119.588 115.700 0.469 0.000 2.474 140 S HA 0.149 4.619 4.470 0.001 0.000 0.321 140 S C -0.294 174.549 174.600 0.405 0.000 1.080 140 S CA -0.888 57.569 58.200 0.428 0.000 1.106 140 S CB 0.707 64.148 63.200 0.402 0.000 0.984 140 S HN 0.574 nan 8.310 nan 0.000 0.464 141 N N 2.095 120.942 118.700 0.244 0.000 2.434 141 N HA -0.022 4.719 4.740 0.001 0.000 0.268 141 N C 0.908 176.398 175.510 -0.033 0.000 1.256 141 N CA -0.059 52.909 53.050 -0.136 0.000 0.914 141 N CB 0.477 38.872 38.487 -0.155 0.000 1.088 141 N HN 0.608 nan 8.380 nan 0.000 0.478 142 C N 3.928 123.091 119.300 -0.229 0.000 2.432 142 C HA -0.097 4.363 4.460 0.001 0.000 0.277 142 C C 2.676 177.688 174.990 0.037 0.000 1.249 142 C CA 0.235 59.130 59.018 -0.205 0.000 1.725 142 C CB -0.863 26.640 27.740 -0.394 0.000 2.028 142 C HN 0.771 nan 8.230 nan 0.000 0.477 143 I N -0.641 119.904 120.570 -0.041 0.000 2.252 143 I HA -0.198 3.972 4.170 0.001 0.000 0.245 143 I C 2.513 178.693 176.117 0.106 0.000 1.102 143 I CA 1.638 62.936 61.300 -0.003 0.000 1.385 143 I CB -0.568 37.339 38.000 -0.156 0.000 1.064 143 I HN 0.351 nan 8.210 nan 0.000 0.414 144 Y N 1.829 122.165 120.300 0.059 0.000 2.128 144 Y HA -0.328 4.222 4.550 0.001 0.000 0.284 144 Y C 2.603 178.562 175.900 0.099 0.000 1.154 144 Y CA 2.193 60.362 58.100 0.114 0.000 1.149 144 Y CB -0.247 38.196 38.460 -0.029 0.000 0.976 144 Y HN 0.165 nan 8.280 nan 0.000 0.505 145 E N -0.214 120.112 120.200 0.210 0.000 2.085 145 E HA -0.240 4.111 4.350 0.001 0.000 0.194 145 E C 2.183 178.828 176.600 0.074 0.000 0.994 145 E CA 1.265 57.758 56.400 0.155 0.000 0.801 145 E CB -0.322 29.556 29.700 0.295 0.000 0.743 145 E HN 0.567 nan 8.360 nan 0.000 0.453 146 A N 0.359 123.244 122.820 0.109 0.000 1.898 146 A HA -0.004 4.316 4.320 0.001 0.000 0.214 146 A C 2.051 179.643 177.584 0.013 0.000 1.183 146 A CA 0.826 52.917 52.037 0.091 0.000 0.622 146 A CB -0.179 18.916 19.000 0.157 0.000 0.824 146 A HN 0.290 nan 8.150 nan 0.000 0.444 147 L N -1.049 120.154 121.223 -0.033 0.000 2.470 147 L HA 0.116 4.457 4.340 0.001 0.000 0.219 147 L C 0.667 177.495 176.870 -0.069 0.000 1.071 147 L CA -0.210 54.581 54.840 -0.082 0.000 0.850 147 L CB -0.477 41.468 42.059 -0.191 0.000 1.040 147 L HN 0.300 nan 8.230 nan 0.000 0.475 148 N N 1.599 120.228 118.700 -0.119 0.000 2.412 148 N HA -0.127 4.614 4.740 0.001 0.000 0.254 148 N C 0.701 176.174 175.510 -0.061 0.000 1.232 148 N CA 0.633 53.618 53.050 -0.108 0.000 0.880 148 N CB 0.142 38.275 38.487 -0.590 0.000 1.076 148 N HN 0.114 nan 8.380 nan 0.000 0.458 149 N N 0.581 119.306 118.700 0.041 0.000 2.741 149 N HA -0.239 4.502 4.740 0.001 0.000 0.251 149 N C -1.310 174.219 175.510 0.032 0.000 1.112 149 N CA 1.000 54.080 53.050 0.049 0.000 0.750 149 N CB -0.734 37.770 38.487 0.028 0.000 1.119 149 N HN 0.665 nan 8.380 nan 0.000 0.561 150 R N -0.160 120.356 120.500 0.026 0.000 2.711 150 R HA 0.422 4.762 4.340 0.001 0.000 0.284 150 R C -0.468 175.850 176.300 0.030 0.000 0.968 150 R CA -0.890 55.220 56.100 0.017 0.000 0.924 150 R CB 0.824 31.123 30.300 -0.001 0.000 1.162 150 R HN 0.135 nan 8.270 nan 0.000 0.465 151 N N 1.220 119.936 118.700 0.027 0.000 2.442 151 N HA 0.156 4.897 4.740 0.001 0.000 0.265 151 N C -1.300 174.236 175.510 0.044 0.000 1.138 151 N CA 0.061 53.132 53.050 0.034 0.000 0.956 151 N CB 0.477 38.975 38.487 0.018 0.000 1.067 151 N HN 0.439 nan 8.380 nan 0.000 0.474 152 C N 2.334 121.681 119.300 0.079 0.000 3.080 152 C HA 0.621 5.081 4.460 0.001 0.000 0.307 152 C C -0.583 174.512 174.990 0.175 0.000 1.311 152 C CA -1.030 58.034 59.018 0.077 0.000 1.533 152 C CB 1.852 29.599 27.740 0.013 0.000 1.970 152 C HN 0.733 nan 8.230 nan 0.000 0.467 153 K N 0.918 121.404 120.400 0.144 0.000 2.316 153 K HA 0.904 5.224 4.320 0.001 0.000 0.251 153 K C -1.926 174.822 176.600 0.246 0.000 0.934 153 K CA -0.542 55.904 56.287 0.266 0.000 0.802 153 K CB 1.273 33.800 32.500 0.045 0.000 1.171 153 K HN 0.405 nan 8.250 nan 0.000 0.426 154 L N 2.509 123.912 121.223 0.300 0.000 2.385 154 L HA 0.355 4.695 4.340 0.001 0.000 0.273 154 L C -0.666 176.354 176.870 0.250 0.000 0.990 154 L CA -0.290 54.625 54.840 0.125 0.000 0.821 154 L CB 2.024 43.944 42.059 -0.231 0.000 1.279 154 L HN 0.796 nan 8.230 nan 0.000 0.412 155 Q N 0.621 120.491 119.800 0.115 0.000 2.423 155 Q HA 0.575 4.915 4.340 0.001 0.000 0.278 155 Q C -0.722 175.250 176.000 -0.048 0.000 1.097 155 Q CA -0.786 54.924 55.803 -0.155 0.000 0.809 155 Q CB 2.125 30.302 28.738 -0.935 0.000 1.391 155 Q HN 0.441 nan 8.270 nan 0.000 0.428 156 T N 0.412 114.786 114.554 -0.300 0.000 2.918 156 T HA -0.031 4.319 4.350 0.001 0.000 0.302 156 T C 0.815 175.264 174.700 -0.418 0.000 1.045 156 T CA 0.121 61.819 62.100 -0.670 0.000 1.114 156 T CB 1.006 69.451 68.868 -0.705 0.000 0.965 156 T HN 0.764 nan 8.240 nan 0.000 0.540 157 Q N 2.948 122.499 119.800 -0.416 0.000 2.437 157 Q HA 0.096 4.437 4.340 0.001 0.000 0.210 157 Q C 1.883 177.746 176.000 -0.229 0.000 0.972 157 Q CA 1.247 56.893 55.803 -0.262 0.000 0.903 157 Q CB -0.562 28.042 28.738 -0.224 0.000 0.967 157 Q HN 0.852 nan 8.270 nan 0.000 0.486 158 L N -0.309 120.755 121.223 -0.265 0.000 2.079 158 L HA -0.086 4.254 4.340 0.001 0.000 0.210 158 L C 1.053 177.832 176.870 -0.152 0.000 1.081 158 L CA 1.006 55.727 54.840 -0.198 0.000 0.752 158 L CB -0.130 41.807 42.059 -0.203 0.000 0.896 158 L HN 0.259 nan 8.230 nan 0.000 0.433 159 N N -2.101 116.505 118.700 -0.157 0.000 2.745 159 N HA -0.005 4.735 4.740 0.001 0.000 0.256 159 N C 0.376 175.810 175.510 -0.127 0.000 1.268 159 N CA 0.478 53.457 53.050 -0.118 0.000 0.887 159 N CB 1.601 40.030 38.487 -0.098 0.000 1.575 159 N HN -0.131 nan 8.380 nan 0.000 0.496 160 S N 0.237 115.882 115.700 -0.092 0.000 2.507 160 S HA -0.061 4.409 4.470 0.001 0.000 0.235 160 S C 0.377 174.927 174.600 -0.084 0.000 0.988 160 S CA 0.968 59.115 58.200 -0.088 0.000 0.944 160 S CB -0.044 63.130 63.200 -0.044 0.000 0.762 160 S HN 0.597 nan 8.310 nan 0.000 0.526 161 D N 0.584 120.951 120.400 -0.055 0.000 2.968 161 D HA 0.244 4.884 4.640 0.001 0.000 0.301 161 D C -1.024 175.329 176.300 0.088 0.000 1.226 161 D CA -0.330 53.711 54.000 0.069 0.000 0.746 161 D CB 0.278 41.197 40.800 0.199 0.000 1.278 161 D HN -0.023 nan 8.370 nan 0.000 0.544 162 R N 1.868 122.302 120.500 -0.110 0.000 2.468 162 R HA 0.369 4.710 4.340 0.001 0.000 0.302 162 R C -1.059 175.219 176.300 -0.037 0.000 1.041 162 R CA -0.513 55.596 56.100 0.016 0.000 0.899 162 R CB 0.279 30.554 30.300 -0.042 0.000 1.167 162 R HN 0.122 nan 8.270 nan 0.000 0.483 163 F N 1.322 121.443 119.950 0.284 0.000 2.425 163 F HA 0.351 4.879 4.527 0.001 0.000 0.331 163 F C 0.849 176.857 175.800 0.345 0.000 1.085 163 F CA -1.233 56.968 58.000 0.334 0.000 1.028 163 F CB 1.067 40.332 39.000 0.441 0.000 1.177 163 F HN 0.206 nan 8.300 nan 0.000 0.487 164 L N 2.823 124.326 121.223 0.467 0.000 2.615 164 L HA 0.182 4.522 4.340 0.001 0.000 0.271 164 L C -0.467 176.700 176.870 0.495 0.000 1.183 164 L CA 0.846 55.845 54.840 0.265 0.000 0.933 164 L CB -0.646 41.269 42.059 -0.240 0.000 1.199 164 L HN 0.538 nan 8.230 nan 0.000 0.487 165 S N 4.727 120.696 115.700 0.448 0.000 2.575 165 S HA 0.356 4.826 4.470 0.001 0.000 0.278 165 S C -0.798 173.995 174.600 0.321 0.000 1.139 165 S CA -0.988 57.455 58.200 0.405 0.000 0.954 165 S CB 1.598 65.003 63.200 0.341 0.000 1.054 165 S HN 0.574 nan 8.310 nan 0.000 0.483 166 K N 2.251 122.795 120.400 0.241 0.000 2.401 166 K HA 0.131 4.451 4.320 0.001 0.000 0.278 166 K C -0.115 176.508 176.600 0.037 0.000 1.018 166 K CA -0.266 56.097 56.287 0.126 0.000 0.981 166 K CB 0.340 32.842 32.500 0.002 0.000 0.933 166 K HN 0.506 nan 8.250 nan 0.000 0.477 167 N N 2.483 121.197 118.700 0.025 0.000 2.424 167 N HA 0.063 4.803 4.740 0.001 0.000 0.257 167 N C -0.736 174.725 175.510 -0.082 0.000 1.250 167 N CA -0.480 52.538 53.050 -0.053 0.000 0.946 167 N CB 0.401 38.866 38.487 -0.036 0.000 1.175 167 N HN 0.457 nan 8.380 nan 0.000 0.477 168 L N 2.273 123.410 121.223 -0.143 0.000 2.455 168 L HA 0.114 4.454 4.340 0.001 0.000 0.272 168 L C 0.118 176.942 176.870 -0.078 0.000 1.174 168 L CA 0.474 55.240 54.840 -0.123 0.000 0.869 168 L CB -0.868 41.089 42.059 -0.172 0.000 1.130 168 L HN 0.752 nan 8.230 nan 0.000 0.474 169 N N 2.019 120.684 118.700 -0.060 0.000 2.716 169 N HA -0.239 4.501 4.740 0.001 0.000 0.250 169 N C -0.550 174.951 175.510 -0.015 0.000 1.033 169 N CA 0.945 53.973 53.050 -0.037 0.000 0.727 169 N CB -0.730 37.735 38.487 -0.036 0.000 0.950 169 N HN 0.719 nan 8.380 nan 0.000 0.541 170 S N -1.273 114.423 115.700 -0.007 0.000 2.570 170 S HA 0.323 4.794 4.470 0.001 0.000 0.270 170 S C -0.187 174.438 174.600 0.042 0.000 1.149 170 S CA -0.716 57.498 58.200 0.024 0.000 0.837 170 S CB 1.593 64.807 63.200 0.024 0.000 1.124 170 S HN 0.122 nan 8.310 nan 0.000 0.465 171 Q N 1.263 121.112 119.800 0.081 0.000 2.392 171 Q HA 0.313 4.653 4.340 0.001 0.000 0.203 171 Q C 0.036 176.126 176.000 0.149 0.000 0.917 171 Q CA 0.303 56.176 55.803 0.115 0.000 0.939 171 Q CB -0.060 28.769 28.738 0.152 0.000 1.063 171 Q HN 0.666 nan 8.270 nan 0.000 0.516 172 I N 1.913 122.560 120.570 0.129 0.000 2.588 172 I HA -0.009 4.161 4.170 0.001 0.000 0.283 172 I C 0.057 176.251 176.117 0.129 0.000 1.119 172 I CA -0.169 61.213 61.300 0.137 0.000 1.419 172 I CB 0.559 38.617 38.000 0.096 0.000 1.394 172 I HN -0.115 nan 8.210 nan 0.000 0.562 173 I N 7.483 128.150 120.570 0.162 0.000 2.353 173 I HA 0.375 4.545 4.170 0.001 0.000 0.293 173 I C 0.206 176.401 176.117 0.129 0.000 0.992 173 I CA -0.333 61.073 61.300 0.175 0.000 1.268 173 I CB 1.028 39.129 38.000 0.168 0.000 1.387 173 I HN 0.297 nan 8.210 nan 0.000 0.478 174 V N 4.893 124.900 119.914 0.155 0.000 3.160 174 V HA 0.613 4.733 4.120 0.001 0.000 0.310 174 V C -0.414 175.837 176.094 0.261 0.000 1.181 174 V CA -1.153 61.235 62.300 0.147 0.000 1.047 174 V CB 2.221 34.115 31.823 0.118 0.000 1.068 174 V HN 0.458 nan 8.190 nan 0.000 0.441 175 L N 2.216 123.586 121.223 0.245 0.000 2.380 175 L HA 0.432 4.772 4.340 0.001 0.000 0.273 175 L C -0.438 176.666 176.870 0.389 0.000 1.138 175 L CA 0.141 55.149 54.840 0.281 0.000 0.832 175 L CB 0.878 43.028 42.059 0.152 0.000 1.124 175 L HN 0.730 nan 8.230 nan 0.000 0.454 176 W N 2.561 124.006 121.300 0.242 0.000 3.296 176 W HA 0.262 4.922 4.660 0.001 0.000 0.314 176 W C -0.897 175.844 176.519 0.370 0.000 1.238 176 W CA -0.726 56.776 57.345 0.263 0.000 1.193 176 W CB 1.946 31.581 29.460 0.292 0.000 1.383 176 W HN 0.508 nan 8.180 nan 0.000 0.545 177 Q N 2.428 122.439 119.800 0.352 0.000 2.432 177 Q HA -0.070 4.270 4.340 0.001 0.000 0.264 177 Q C 0.221 176.665 176.000 0.739 0.000 1.035 177 Q CA 0.451 56.547 55.803 0.489 0.000 0.908 177 Q CB 1.180 30.076 28.738 0.263 0.000 1.280 177 Q HN 0.382 nan 8.270 nan 0.000 0.455 178 W N 4.485 126.038 121.300 0.421 0.000 2.308 178 W HA 0.090 4.750 4.660 0.001 0.000 0.324 178 W C -0.786 175.881 176.519 0.246 0.000 1.387 178 W CA -0.266 57.155 57.345 0.127 0.000 1.250 178 W CB 0.222 29.613 29.460 -0.115 0.000 1.257 178 W HN 0.771 nan 8.180 nan 0.000 0.554 179 F N 3.253 122.846 119.950 -0.594 0.000 2.810 179 F HA 0.197 4.725 4.527 0.001 0.000 0.353 179 F C 0.205 175.506 175.800 -0.831 0.000 1.227 179 F CA -0.673 57.011 58.000 -0.526 0.000 1.210 179 F CB -0.646 38.221 39.000 -0.221 0.000 1.039 179 F HN 0.332 nan 8.300 nan 0.000 0.509 180 D N 1.457 120.679 120.400 -1.964 0.000 2.772 180 D HA -0.235 4.405 4.640 0.001 0.000 0.233 180 D C 0.066 175.783 176.300 -0.972 0.000 1.143 180 D CA 1.070 54.224 54.000 -1.410 0.000 0.700 180 D CB -0.927 39.593 40.800 -0.467 0.000 1.076 180 D HN 0.498 nan 8.370 nan 0.000 0.430 181 S N -1.401 113.529 115.700 -1.284 0.000 2.610 181 S HA 0.461 4.932 4.470 0.001 0.000 0.273 181 S C 1.630 175.867 174.600 -0.604 0.000 1.274 181 S CA 0.245 57.924 58.200 -0.867 0.000 1.023 181 S CB 1.363 63.866 63.200 -1.162 0.000 0.962 181 S HN 0.355 nan 8.310 nan 0.000 0.523 182 S N 3.859 119.319 115.700 -0.400 0.000 2.500 182 S HA -0.045 4.426 4.470 0.001 0.000 0.239 182 S C 1.425 175.781 174.600 -0.407 0.000 0.989 182 S CA 0.496 58.493 58.200 -0.340 0.000 0.951 182 S CB -0.336 62.712 63.200 -0.254 0.000 0.759 182 S HN 0.777 nan 8.310 nan 0.000 0.523 183 R N 0.735 120.992 120.500 -0.404 0.000 2.307 183 R HA 0.140 4.480 4.340 0.001 0.000 0.199 183 R C 1.170 177.268 176.300 -0.337 0.000 1.000 183 R CA 0.802 56.683 56.100 -0.364 0.000 1.023 183 R CB -0.118 30.043 30.300 -0.232 0.000 0.908 183 R HN 0.639 nan 8.270 nan 0.000 0.473 184 Q N -0.026 119.558 119.800 -0.361 0.000 2.135 184 Q HA 0.187 4.527 4.340 0.001 0.000 0.222 184 Q C -0.641 175.398 176.000 0.065 0.000 0.808 184 Q CA 0.021 55.804 55.803 -0.033 0.000 1.049 184 Q CB 1.188 29.834 28.738 -0.154 0.000 1.168 184 Q HN 0.008 nan 8.270 nan 0.000 0.483 185 K N 0.514 120.727 120.400 -0.312 0.000 2.292 185 K HA 0.426 4.746 4.320 0.001 0.000 0.257 185 K C -1.580 174.746 176.600 -0.455 0.000 0.940 185 K CA -0.408 55.782 56.287 -0.162 0.000 0.811 185 K CB 1.338 33.754 32.500 -0.139 0.000 1.120 185 K HN -0.037 nan 8.250 nan 0.000 0.428 186 W N 3.948 125.232 121.300 -0.027 0.000 2.715 186 W HA 0.423 5.084 4.660 0.000 0.000 0.331 186 W C -0.541 175.956 176.519 -0.037 0.000 1.031 186 W CA -0.485 56.832 57.345 -0.048 0.000 1.237 186 W CB 0.761 30.176 29.460 -0.076 0.000 1.378 186 W HN 0.305 nan 8.180 nan 0.000 0.454 187 I N 4.944 125.602 120.570 0.146 0.000 2.337 187 I HA 0.214 4.384 4.170 0.001 0.000 0.291 187 I C 0.144 176.365 176.117 0.172 0.000 1.046 187 I CA -0.353 61.017 61.300 0.116 0.000 1.324 187 I CB 0.303 38.346 38.000 0.071 0.000 1.409 187 I HN 0.244 nan 8.210 nan 0.000 0.494 188 I N 6.981 127.633 120.570 0.137 0.000 2.325 188 I HA 0.249 4.419 4.170 0.001 0.000 0.291 188 I C -0.021 176.245 176.117 0.248 0.000 1.019 188 I CA -0.261 61.134 61.300 0.157 0.000 1.302 188 I CB 0.622 38.624 38.000 0.003 0.000 1.401 188 I HN 0.496 nan 8.210 nan 0.000 0.485 189 E N 5.959 126.378 120.200 0.365 0.000 2.246 189 E HA 0.218 4.569 4.350 0.001 0.000 0.266 189 E C -1.339 175.515 176.600 0.423 0.000 0.880 189 E CA -0.851 55.762 56.400 0.355 0.000 0.762 189 E CB 2.624 32.480 29.700 0.260 0.000 1.180 189 E HN 0.364 nan 8.360 nan 0.000 0.416 190 Y N 2.944 123.378 120.300 0.223 0.000 2.359 190 Y HA 0.174 4.724 4.550 0.000 0.000 0.330 190 Y C 0.075 175.996 175.900 0.036 0.000 1.143 190 Y CA 0.001 58.055 58.100 -0.077 0.000 1.318 190 Y CB 0.688 39.176 38.460 0.048 0.000 1.234 190 Y HN 0.330 nan 8.280 nan 0.000 0.522 191 N N 5.299 123.602 118.700 -0.662 0.000 2.443 191 N HA 0.104 4.844 4.740 0.001 0.000 0.269 191 N C 0.123 175.247 175.510 -0.642 0.000 0.985 191 N CA -0.165 52.641 53.050 -0.407 0.000 0.921 191 N CB 1.126 39.529 38.487 -0.140 0.000 1.195 191 N HN 0.910 nan 8.380 nan 0.000 0.492 192 E N 1.279 121.322 120.200 -0.262 0.000 2.153 192 E HA -0.119 4.231 4.350 0.001 0.000 0.194 192 E C 0.925 177.449 176.600 -0.128 0.000 0.988 192 E CA 1.498 57.840 56.400 -0.097 0.000 0.811 192 E CB 0.262 30.017 29.700 0.090 0.000 0.746 192 E HN 0.667 nan 8.360 nan 0.000 0.466 193 T N 1.250 115.711 114.554 -0.154 0.000 2.788 193 T HA -0.082 4.268 4.350 0.001 0.000 0.268 193 T C 1.579 176.145 174.700 -0.223 0.000 1.044 193 T CA 0.910 62.916 62.100 -0.158 0.000 1.139 193 T CB 0.043 68.814 68.868 -0.162 0.000 0.867 193 T HN -0.009 nan 8.240 nan 0.000 0.454 194 K N 0.905 121.100 120.400 -0.341 0.000 2.367 194 K HA 0.304 4.625 4.320 0.001 0.000 0.194 194 K C 0.764 177.205 176.600 -0.265 0.000 1.027 194 K CA 0.031 56.098 56.287 -0.368 0.000 1.075 194 K CB 0.220 32.338 32.500 -0.636 0.000 0.845 194 K HN 0.187 nan 8.250 nan 0.000 0.529 195 S N 0.806 116.328 115.700 -0.298 0.000 3.477 195 S HA -0.174 4.296 4.470 0.001 0.000 0.371 195 S C -0.025 174.459 174.600 -0.193 0.000 0.965 195 S CA 0.679 58.756 58.200 -0.205 0.000 1.239 195 S CB -1.252 61.967 63.200 0.032 0.000 0.918 195 S HN 0.652 nan 8.310 nan 0.000 0.498 196 A N 0.052 122.587 122.820 -0.474 0.000 2.536 196 A HA 0.804 5.125 4.320 0.001 0.000 0.293 196 A C -1.547 175.902 177.584 -0.224 0.000 1.119 196 A CA -0.858 51.094 52.037 -0.143 0.000 0.654 196 A CB 0.878 19.920 19.000 0.070 0.000 1.291 196 A HN 0.282 nan 8.150 nan 0.000 0.439 197 Y N 0.111 120.568 120.300 0.261 0.000 2.487 197 Y HA 0.615 5.166 4.550 0.001 0.000 0.337 197 Y C 1.081 177.164 175.900 0.305 0.000 1.076 197 Y CA 0.207 58.473 58.100 0.277 0.000 1.115 197 Y CB 2.256 40.876 38.460 0.265 0.000 1.235 197 Y HN 0.792 nan 8.280 nan 0.000 0.468 198 T N 0.105 114.885 114.554 0.377 0.000 2.925 198 T HA 0.772 5.122 4.350 0.001 0.000 0.285 198 T C -1.159 173.749 174.700 0.347 0.000 1.021 198 T CA -0.828 61.434 62.100 0.270 0.000 1.042 198 T CB 1.107 69.996 68.868 0.034 0.000 1.037 198 T HN 0.350 nan 8.240 nan 0.000 0.481 199 L N 1.904 123.345 121.223 0.363 0.000 2.372 199 L HA 0.528 4.868 4.340 0.001 0.000 0.273 199 L C -0.003 177.169 176.870 0.504 0.000 0.989 199 L CA -0.493 54.549 54.840 0.336 0.000 0.841 199 L CB 1.792 43.891 42.059 0.067 0.000 1.225 199 L HN 0.726 nan 8.230 nan 0.000 0.414 200 K N 2.649 123.257 120.400 0.347 0.000 2.240 200 K HA 0.378 4.698 4.320 0.001 0.000 0.271 200 K C -0.570 175.925 176.600 -0.176 0.000 1.018 200 K CA -0.531 55.749 56.287 -0.011 0.000 0.874 200 K CB 1.176 33.581 32.500 -0.159 0.000 1.098 200 K HN 0.684 nan 8.250 nan 0.000 0.458 201 C N 4.514 123.546 119.300 -0.448 0.000 2.648 201 C HA 0.020 4.481 4.460 0.001 0.000 0.415 201 C C 1.826 176.500 174.990 -0.526 0.000 1.366 201 C CA -0.011 58.488 59.018 -0.865 0.000 1.756 201 C CB -0.050 27.171 27.740 -0.864 0.000 2.549 201 C HN 1.083 nan 8.230 nan 0.000 0.597 202 Q N 2.526 122.029 119.800 -0.494 0.000 2.167 202 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 202 Q C 2.050 177.886 176.000 -0.273 0.000 0.970 202 Q CA 1.626 57.241 55.803 -0.312 0.000 0.855 202 Q CB -0.133 28.446 28.738 -0.264 0.000 0.911 202 Q HN 0.920 nan 8.270 nan 0.000 0.438 203 E N 0.908 120.921 120.200 -0.312 0.000 2.058 203 E HA -0.192 4.159 4.350 0.001 0.000 0.194 203 E C 0.948 177.432 176.600 -0.194 0.000 0.997 203 E CA 1.675 57.933 56.400 -0.236 0.000 0.801 203 E CB 0.070 29.626 29.700 -0.241 0.000 0.746 203 E HN 0.619 nan 8.360 nan 0.000 0.450 204 N N -0.883 117.688 118.700 -0.215 0.000 2.159 204 N HA -0.008 4.732 4.740 0.001 0.000 0.217 204 N C -0.266 175.130 175.510 -0.190 0.000 1.223 204 N CA 0.009 52.958 53.050 -0.169 0.000 0.896 204 N CB -0.016 38.391 38.487 -0.133 0.000 1.064 204 N HN -0.056 nan 8.380 nan 0.000 0.518 205 N N 0.200 118.749 118.700 -0.251 0.000 2.714 205 N HA -0.193 4.547 4.740 0.001 0.000 0.250 205 N C -0.861 174.380 175.510 -0.447 0.000 1.117 205 N CA 0.736 53.605 53.050 -0.303 0.000 0.719 205 N CB -0.916 37.460 38.487 -0.185 0.000 1.081 205 N HN 0.593 nan 8.380 nan 0.000 0.557 206 R N -0.812 119.438 120.500 -0.417 0.000 2.873 206 R HA 0.561 4.901 4.340 0.001 0.000 0.264 206 R C -0.631 175.463 176.300 -0.343 0.000 1.026 206 R CA -0.537 55.345 56.100 -0.363 0.000 1.002 206 R CB 0.971 31.214 30.300 -0.094 0.000 1.174 206 R HN 0.015 nan 8.270 nan 0.000 0.488 207 Y N 0.597 120.991 120.300 0.156 0.000 2.409 207 Y HA 0.286 4.836 4.550 0.001 0.000 0.339 207 Y C -0.085 176.012 175.900 0.329 0.000 1.033 207 Y CA -1.124 57.114 58.100 0.230 0.000 1.094 207 Y CB 1.132 39.684 38.460 0.153 0.000 1.210 207 Y HN 0.331 nan 8.280 nan 0.000 0.456 208 L N 3.431 124.973 121.223 0.533 0.000 2.660 208 L HA 0.115 4.455 4.340 0.001 0.000 0.272 208 L C -0.372 176.838 176.870 0.565 0.000 1.194 208 L CA 1.176 56.244 54.840 0.380 0.000 0.945 208 L CB -0.700 41.325 42.059 -0.058 0.000 1.212 208 L HN 0.719 nan 8.230 nan 0.000 0.490 209 T N 4.644 119.502 114.554 0.507 0.000 2.952 209 T HA 0.180 4.530 4.350 0.001 0.000 0.305 209 T C -1.418 173.548 174.700 0.443 0.000 1.064 209 T CA -0.418 61.949 62.100 0.445 0.000 1.008 209 T CB 0.776 69.835 68.868 0.318 0.000 1.078 209 T HN 0.553 nan 8.240 nan 0.000 0.459 210 W N 5.782 127.165 121.300 0.139 0.000 2.388 210 W HA 0.463 5.124 4.660 0.000 0.000 0.308 210 W C -1.263 175.247 176.519 -0.014 0.000 1.263 210 W CA -1.713 55.684 57.345 0.086 0.000 1.286 210 W CB -0.087 29.362 29.460 -0.019 0.000 1.294 210 W HN 0.373 nan 8.180 nan 0.000 0.493 211 I N 6.953 127.676 120.570 0.254 0.000 2.291 211 I HA 0.100 4.271 4.170 0.001 0.000 0.290 211 I C 0.347 176.363 176.117 -0.168 0.000 1.050 211 I CA -0.570 60.697 61.300 -0.055 0.000 1.245 211 I CB 0.614 38.635 38.000 0.034 0.000 1.405 211 I HN 0.297 nan 8.210 nan 0.000 0.478 212 Q N 6.569 126.083 119.800 -0.478 0.000 2.369 212 Q HA 0.216 4.556 4.340 0.001 0.000 0.247 212 Q C -0.369 175.486 176.000 -0.241 0.000 1.083 212 Q CA -0.104 55.373 55.803 -0.544 0.000 0.905 212 Q CB 0.687 28.960 28.738 -0.775 0.000 1.305 212 Q HN 0.740 nan 8.270 nan 0.000 0.465 213 N N -1.175 117.454 118.700 -0.117 0.000 3.526 213 N HA 0.034 4.774 4.740 0.001 0.000 0.328 213 N C 0.319 175.799 175.510 -0.050 0.000 1.601 213 N CA -0.255 52.740 53.050 -0.092 0.000 0.834 213 N CB -0.165 38.257 38.487 -0.107 0.000 1.983 213 N HN 0.150 nan 8.380 nan 0.000 0.579 214 S N -1.060 114.600 115.700 -0.068 0.000 2.453 214 S HA -0.043 4.427 4.470 0.001 0.000 0.231 214 S C 0.755 175.297 174.600 -0.096 0.000 1.005 214 S CA 1.167 59.339 58.200 -0.047 0.000 0.949 214 S CB -0.985 62.191 63.200 -0.039 0.000 0.774 214 S HN 0.555 nan 8.310 nan 0.000 0.510 215 N N 1.723 120.273 118.700 -0.250 0.000 2.250 215 N HA 0.079 4.820 4.740 0.001 0.000 0.181 215 N C -0.203 175.105 175.510 -0.337 0.000 1.017 215 N CA 0.567 53.293 53.050 -0.540 0.000 0.866 215 N CB -0.146 37.542 38.487 -1.331 0.000 0.985 215 N HN 0.265 nan 8.380 nan 0.000 0.429 216 N N -0.050 118.592 118.700 -0.097 0.000 2.735 216 N HA -0.180 4.561 4.740 0.001 0.000 0.248 216 N C -1.322 174.393 175.510 0.341 0.000 1.083 216 N CA 0.718 53.947 53.050 0.297 0.000 0.703 216 N CB -1.398 37.314 38.487 0.376 0.000 1.005 216 N HN 0.295 nan 8.380 nan 0.000 0.550 217 Y N 0.073 120.501 120.300 0.214 0.000 2.497 217 Y HA 0.189 4.739 4.550 0.001 0.000 0.334 217 Y C 1.409 177.479 175.900 0.283 0.000 1.199 217 Y CA -1.021 57.197 58.100 0.197 0.000 1.425 217 Y CB 0.338 38.877 38.460 0.132 0.000 1.291 217 Y HN -0.011 nan 8.280 nan 0.000 0.562 218 V N 0.576 120.744 119.914 0.423 0.000 2.567 218 V HA 0.635 4.755 4.120 0.001 0.000 0.289 218 V C -0.317 175.962 176.094 0.309 0.000 1.049 218 V CA -0.925 61.591 62.300 0.359 0.000 0.969 218 V CB 1.228 33.200 31.823 0.248 0.000 0.995 218 V HN 0.813 nan 8.190 nan 0.000 0.471 219 E N 1.710 122.094 120.200 0.307 0.000 2.429 219 E HA 0.474 4.824 4.350 0.001 0.000 0.276 219 E C -0.874 175.919 176.600 0.321 0.000 0.953 219 E CA -0.878 55.694 56.400 0.286 0.000 0.787 219 E CB 2.142 32.002 29.700 0.267 0.000 1.307 219 E HN 0.896 nan 8.360 nan 0.000 0.458 220 T N -0.795 113.937 114.554 0.297 0.000 2.851 220 T HA 0.345 4.696 4.350 0.001 0.000 0.298 220 T C -0.724 174.177 174.700 0.335 0.000 0.977 220 T CA -0.237 62.036 62.100 0.287 0.000 1.126 220 T CB 0.314 69.274 68.868 0.152 0.000 0.916 220 T HN 0.439 nan 8.240 nan 0.000 0.529 221 Y N 2.045 122.456 120.300 0.184 0.000 2.562 221 Y HA 0.303 4.853 4.550 0.001 0.000 0.345 221 Y C -0.143 175.877 175.900 0.199 0.000 1.045 221 Y CA -1.256 56.943 58.100 0.166 0.000 1.028 221 Y CB 1.783 40.345 38.460 0.169 0.000 1.297 221 Y HN 0.869 nan 8.280 nan 0.000 0.463 222 Q N 2.013 121.549 119.800 -0.440 0.000 2.479 222 Q HA 0.085 4.425 4.340 0.001 0.000 0.267 222 Q C 0.109 176.109 176.000 0.000 0.000 1.071 222 Q CA 0.049 55.720 55.803 -0.220 0.000 0.935 222 Q CB 0.411 28.939 28.738 -0.351 0.000 1.295 222 Q HN 0.653 nan 8.270 nan 0.000 0.476 223 S N 0.265 116.053 115.700 0.146 0.000 2.563 223 S HA 0.104 4.574 4.470 0.001 0.000 0.294 223 S C -0.400 174.208 174.600 0.013 0.000 1.279 223 S CA 0.603 58.843 58.200 0.066 0.000 1.069 223 S CB -0.049 63.205 63.200 0.090 0.000 0.828 223 S HN 0.640 nan 8.310 nan 0.000 0.497 224 T N 2.620 117.180 114.554 0.009 0.000 2.932 224 T HA 0.311 4.661 4.350 0.001 0.000 0.318 224 T C -0.637 174.151 174.700 0.146 0.000 1.265 224 T CA -0.790 61.363 62.100 0.088 0.000 1.036 224 T CB 1.075 70.052 68.868 0.182 0.000 1.209 224 T HN 0.597 nan 8.240 nan 0.000 0.484 225 D N 1.857 122.349 120.400 0.153 0.000 2.328 225 D HA 0.110 4.751 4.640 0.001 0.000 0.226 225 D C 0.742 177.152 176.300 0.182 0.000 1.066 225 D CA 0.155 54.268 54.000 0.188 0.000 0.861 225 D CB 0.455 41.287 40.800 0.053 0.000 0.912 225 D HN 0.363 nan 8.370 nan 0.000 0.521 226 S N 0.378 116.191 115.700 0.187 0.000 2.576 226 S HA 0.141 4.612 4.470 0.001 0.000 0.276 226 S C 1.522 176.244 174.600 0.203 0.000 1.339 226 S CA -0.613 57.663 58.200 0.126 0.000 1.039 226 S CB 0.870 64.118 63.200 0.080 0.000 0.902 226 S HN 0.079 nan 8.310 nan 0.000 0.516 227 L N 4.992 126.278 121.223 0.105 0.000 2.275 227 L HA -0.073 4.267 4.340 0.001 0.000 0.215 227 L C 2.150 179.070 176.870 0.084 0.000 1.119 227 L CA 0.909 55.823 54.840 0.124 0.000 0.790 227 L CB -0.699 41.368 42.059 0.014 0.000 0.919 227 L HN 0.800 nan 8.230 nan 0.000 0.443 228 I N -2.435 118.142 120.570 0.012 0.000 2.657 228 I HA -0.285 3.886 4.170 0.001 0.000 0.261 228 I C 2.125 178.180 176.117 -0.103 0.000 1.212 228 I CA 1.396 62.672 61.300 -0.041 0.000 1.453 228 I CB -0.423 37.524 38.000 -0.089 0.000 1.092 228 I HN 0.360 nan 8.210 nan 0.000 0.452 229 Q N -0.227 119.515 119.800 -0.097 0.000 2.282 229 Q HA 0.192 4.533 4.340 0.001 0.000 0.206 229 Q C -0.734 174.979 176.000 -0.478 0.000 0.878 229 Q CA -0.165 55.521 55.803 -0.196 0.000 0.944 229 Q CB 0.396 28.978 28.738 -0.260 0.000 1.100 229 Q HN 0.585 nan 8.270 nan 0.000 0.509 230 Y N -1.078 119.057 120.300 -0.276 0.000 2.429 230 Y HA 0.432 4.982 4.550 0.001 0.000 0.342 230 Y C -1.149 174.513 175.900 -0.396 0.000 1.004 230 Y CA -0.866 57.129 58.100 -0.174 0.000 1.075 230 Y CB 1.140 39.539 38.460 -0.100 0.000 1.214 230 Y HN 0.010 nan 8.280 nan 0.000 0.455 231 W N 1.412 122.865 121.300 0.255 0.000 2.900 231 W HA 0.435 5.095 4.660 0.000 0.000 0.336 231 W C -0.983 175.708 176.519 0.287 0.000 1.064 231 W CA -0.839 56.632 57.345 0.211 0.000 1.237 231 W CB 1.151 30.679 29.460 0.113 0.000 1.391 231 W HN 0.410 nan 8.180 nan 0.000 0.468 232 N N 3.135 122.118 118.700 0.472 0.000 2.411 232 N HA 0.369 5.109 4.740 0.001 0.000 0.259 232 N C -0.685 175.101 175.510 0.460 0.000 1.103 232 N CA -0.234 53.083 53.050 0.445 0.000 0.954 232 N CB 0.838 39.514 38.487 0.316 0.000 1.085 232 N HN 0.240 nan 8.380 nan 0.000 0.485 233 I N 2.351 123.155 120.570 0.389 0.000 2.312 233 I HA 0.265 4.436 4.170 0.001 0.000 0.290 233 I C -0.089 176.131 176.117 0.172 0.000 1.008 233 I CA -0.467 60.940 61.300 0.178 0.000 1.226 233 I CB 0.684 38.597 38.000 -0.144 0.000 1.371 233 I HN 0.538 nan 8.210 nan 0.000 0.468 234 N N 4.560 123.380 118.700 0.200 0.000 2.455 234 N HA 0.396 5.137 4.740 0.001 0.000 0.278 234 N C -1.156 174.373 175.510 0.032 0.000 1.291 234 N CA -0.607 52.483 53.050 0.066 0.000 0.780 234 N CB 1.661 40.249 38.487 0.168 0.000 1.520 234 N HN 0.122 nan 8.380 nan 0.000 0.486 235 Y N 0.615 120.918 120.300 0.006 0.000 2.397 235 Y HA 0.206 4.757 4.550 0.001 0.000 0.335 235 Y C 0.921 176.812 175.900 -0.015 0.000 1.213 235 Y CA -0.395 57.624 58.100 -0.136 0.000 1.391 235 Y CB 0.294 38.633 38.460 -0.203 0.000 1.293 235 Y HN 0.346 nan 8.280 nan 0.000 0.557 236 L N 2.387 123.699 121.223 0.149 0.000 2.529 236 L HA -0.086 4.255 4.340 0.001 0.000 0.287 236 L C 1.438 178.376 176.870 0.114 0.000 1.241 236 L CA 0.398 55.319 54.840 0.135 0.000 0.857 236 L CB 0.080 42.186 42.059 0.078 0.000 1.113 236 L HN 0.759 nan 8.230 nan 0.000 0.504 237 D N 1.874 122.355 120.400 0.136 0.000 2.339 237 D HA -0.284 4.356 4.640 0.001 0.000 0.189 237 D C 0.850 177.184 176.300 0.057 0.000 1.022 237 D CA 2.270 56.334 54.000 0.108 0.000 0.884 237 D CB 0.148 41.019 40.800 0.117 0.000 0.916 237 D HN 0.691 nan 8.370 nan 0.000 0.453 238 N N -0.527 118.185 118.700 0.020 0.000 2.390 238 N HA 0.096 4.837 4.740 0.001 0.000 0.259 238 N C -1.881 173.583 175.510 -0.078 0.000 1.395 238 N CA -0.247 52.787 53.050 -0.027 0.000 0.852 238 N CB 0.729 39.205 38.487 -0.018 0.000 1.371 238 N HN -0.042 nan 8.380 nan 0.000 0.491 239 D N -0.338 120.005 120.400 -0.095 0.000 2.616 239 D HA 0.366 5.007 4.640 0.001 0.000 0.238 239 D C -0.149 175.985 176.300 -0.276 0.000 1.354 239 D CA -0.377 53.528 54.000 -0.158 0.000 0.970 239 D CB 1.504 42.240 40.800 -0.106 0.000 1.369 239 D HN 0.066 nan 8.370 nan 0.000 0.585 240 A N 2.303 124.845 122.820 -0.464 0.000 2.251 240 A HA 0.077 4.398 4.320 0.001 0.000 0.209 240 A C 1.406 178.496 177.584 -0.823 0.000 1.187 240 A CA 0.730 52.161 52.037 -1.010 0.000 0.823 240 A CB -0.050 18.342 19.000 -1.013 0.000 0.846 240 A HN 0.419 nan 8.150 nan 0.000 0.486 241 S N -0.406 115.046 115.700 -0.413 0.000 2.539 241 S HA 0.218 4.688 4.470 0.001 0.000 0.221 241 S C 0.408 174.914 174.600 -0.158 0.000 0.987 241 S CA -0.409 57.649 58.200 -0.237 0.000 0.929 241 S CB -0.169 62.948 63.200 -0.140 0.000 0.832 241 S HN 0.579 nan 8.310 nan 0.000 0.492 242 K N 0.018 120.295 120.400 -0.206 0.000 2.443 242 K HA 0.610 4.930 4.320 0.001 0.000 0.251 242 K C -1.860 174.666 176.600 -0.122 0.000 0.972 242 K CA -0.898 55.345 56.287 -0.073 0.000 0.833 242 K CB 1.196 33.692 32.500 -0.007 0.000 1.317 242 K HN 0.129 nan 8.250 nan 0.000 0.441 243 Y N 0.477 120.870 120.300 0.156 0.000 2.524 243 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 243 Y C -0.163 175.826 175.900 0.149 0.000 1.012 243 Y CA -1.276 56.913 58.100 0.147 0.000 1.068 243 Y CB 1.728 40.239 38.460 0.084 0.000 1.249 243 Y HN 0.324 nan 8.280 nan 0.000 0.468 244 I N 3.602 124.316 120.570 0.240 0.000 2.509 244 I HA 0.316 4.486 4.170 0.001 0.000 0.293 244 I C -1.146 174.940 176.117 -0.051 0.000 1.020 244 I CA -0.929 60.406 61.300 0.058 0.000 1.088 244 I CB 1.650 39.565 38.000 -0.141 0.000 1.267 244 I HN 0.432 nan 8.210 nan 0.000 0.430 245 L N 7.095 128.258 121.223 -0.100 0.000 2.295 245 L HA 0.370 4.710 4.340 0.001 0.000 0.281 245 L C -0.757 176.189 176.870 0.127 0.000 1.018 245 L CA -0.248 54.590 54.840 -0.004 0.000 0.841 245 L CB 0.538 42.449 42.059 -0.247 0.000 1.218 245 L HN 0.283 nan 8.230 nan 0.000 0.424 246 Y N 1.938 122.414 120.300 0.293 0.000 2.327 246 Y HA 0.264 4.814 4.550 0.001 0.000 0.336 246 Y C 0.917 176.926 175.900 0.182 0.000 1.035 246 Y CA -0.363 57.857 58.100 0.200 0.000 1.165 246 Y CB 0.746 39.252 38.460 0.077 0.000 1.181 246 Y HN 0.519 nan 8.280 nan 0.000 0.494 247 N N 2.746 121.513 118.700 0.111 0.000 2.520 247 N HA -0.016 4.724 4.740 0.001 0.000 0.273 247 N C 0.544 176.006 175.510 -0.080 0.000 1.155 247 N CA -0.078 52.785 53.050 -0.313 0.000 0.967 247 N CB 0.993 39.199 38.487 -0.467 0.000 1.092 247 N HN 0.722 nan 8.380 nan 0.000 0.457 248 L N 3.441 124.592 121.223 -0.120 0.000 2.291 248 L HA -0.088 4.252 4.340 0.001 0.000 0.214 248 L C 2.382 179.261 176.870 0.015 0.000 1.120 248 L CA 1.261 56.093 54.840 -0.013 0.000 0.799 248 L CB -0.499 41.562 42.059 0.003 0.000 0.925 248 L HN 0.670 nan 8.230 nan 0.000 0.446 249 Q N -0.213 119.614 119.800 0.045 0.000 2.167 249 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 249 Q C -0.060 176.028 176.000 0.147 0.000 0.970 249 Q CA 1.412 57.269 55.803 0.091 0.000 0.855 249 Q CB 0.108 28.908 28.738 0.103 0.000 0.911 249 Q HN 0.357 nan 8.270 nan 0.000 0.438 250 D N -1.626 118.896 120.400 0.204 0.000 2.318 250 D HA 0.060 4.700 4.640 0.001 0.000 0.233 250 D C -0.224 176.147 176.300 0.118 0.000 1.348 250 D CA 0.388 54.489 54.000 0.169 0.000 0.983 250 D CB 0.644 41.603 40.800 0.265 0.000 1.416 250 D HN 0.150 nan 8.370 nan 0.000 0.558 251 T N 0.370 114.971 114.554 0.079 0.000 3.155 251 T HA -0.037 4.313 4.350 0.001 0.000 0.264 251 T C 1.019 175.784 174.700 0.109 0.000 1.160 251 T CA 0.600 62.748 62.100 0.079 0.000 1.075 251 T CB -0.387 68.466 68.868 -0.026 0.000 0.921 251 T HN 0.279 nan 8.240 nan 0.000 0.533 252 N N 0.321 119.080 118.700 0.099 0.000 2.467 252 N HA 0.132 4.872 4.740 0.001 0.000 0.184 252 N C 0.478 176.074 175.510 0.142 0.000 1.106 252 N CA 0.116 53.237 53.050 0.118 0.000 0.892 252 N CB 0.204 38.741 38.487 0.083 0.000 0.969 252 N HN 0.373 nan 8.380 nan 0.000 0.454 253 R N 0.512 121.074 120.500 0.104 0.000 2.664 253 R HA 0.587 4.928 4.340 0.001 0.000 0.286 253 R C -0.787 175.524 176.300 0.020 0.000 0.967 253 R CA -0.861 55.239 56.100 0.001 0.000 0.933 253 R CB 2.031 32.218 30.300 -0.189 0.000 1.146 253 R HN -0.125 nan 8.270 nan 0.000 0.468 254 V N -0.442 119.472 119.914 -0.000 0.000 3.130 254 V HA 0.495 4.615 4.120 0.001 0.000 0.310 254 V C -0.702 175.445 176.094 0.088 0.000 1.158 254 V CA -1.360 60.972 62.300 0.054 0.000 1.029 254 V CB 1.730 33.563 31.823 0.017 0.000 1.057 254 V HN 0.575 nan 8.190 nan 0.000 0.436 255 L N 2.873 124.178 121.223 0.137 0.000 2.513 255 L HA 0.419 4.759 4.340 0.001 0.000 0.272 255 L C -0.076 176.992 176.870 0.329 0.000 1.187 255 L CA 1.283 56.161 54.840 0.063 0.000 0.895 255 L CB -0.348 41.468 42.059 -0.405 0.000 1.147 255 L HN 1.043 nan 8.230 nan 0.000 0.483 256 D N 3.840 124.420 120.400 0.300 0.000 2.934 256 D HA 0.230 4.870 4.640 0.001 0.000 0.230 256 D C -1.444 175.020 176.300 0.273 0.000 1.204 256 D CA -0.479 53.672 54.000 0.251 0.000 0.873 256 D CB 2.266 43.142 40.800 0.127 0.000 1.645 256 D HN 0.251 nan 8.370 nan 0.000 0.502 257 V N 4.597 124.605 119.914 0.157 0.000 2.406 257 V HA 0.064 4.185 4.120 0.001 0.000 0.272 257 V C 0.072 176.249 176.094 0.139 0.000 1.043 257 V CA -0.642 61.741 62.300 0.137 0.000 0.915 257 V CB 0.463 32.264 31.823 -0.037 0.000 0.988 257 V HN 0.505 nan 8.190 nan 0.000 0.466 258 Y N 7.038 127.406 120.300 0.112 0.000 2.804 258 Y HA -0.074 4.476 4.550 0.001 0.000 0.338 258 Y C 1.254 177.193 175.900 0.064 0.000 1.252 258 Y CA 0.369 58.537 58.100 0.114 0.000 1.576 258 Y CB -0.312 38.255 38.460 0.178 0.000 1.223 258 Y HN 0.860 nan 8.280 nan 0.000 0.536 259 N N 3.416 121.816 118.700 -0.499 0.000 2.710 259 N HA -0.277 4.464 4.740 0.001 0.000 0.249 259 N C 0.216 175.618 175.510 -0.181 0.000 1.059 259 N CA 1.484 54.279 53.050 -0.424 0.000 0.720 259 N CB -1.485 36.618 38.487 -0.641 0.000 0.983 259 N HN 0.701 nan 8.380 nan 0.000 0.544 260 S N -2.618 113.010 115.700 -0.119 0.000 3.473 260 S HA -0.247 4.223 4.470 0.001 0.000 0.339 260 S C 0.319 174.882 174.600 -0.061 0.000 1.148 260 S CA 0.979 59.122 58.200 -0.095 0.000 0.969 260 S CB -0.488 62.648 63.200 -0.106 0.000 0.936 260 S HN 0.457 nan 8.310 nan 0.000 0.530 261 Q N 0.133 119.929 119.800 -0.007 0.000 2.340 261 Q HA 0.477 4.817 4.340 0.001 0.000 0.249 261 Q C 1.562 177.558 176.000 -0.007 0.000 0.957 261 Q CA 0.084 55.898 55.803 0.019 0.000 0.882 261 Q CB 0.487 29.285 28.738 0.101 0.000 1.235 261 Q HN 0.731 nan 8.270 nan 0.000 0.439 262 I N -2.314 118.237 120.570 -0.031 0.000 4.227 262 I HA 0.404 4.574 4.170 0.001 0.000 0.334 262 I C 0.584 176.655 176.117 -0.077 0.000 1.341 262 I CA -0.502 60.763 61.300 -0.058 0.000 1.123 262 I CB 0.553 38.509 38.000 -0.073 0.000 1.097 262 I HN 0.303 nan 8.210 nan 0.000 0.399 263 A N 2.323 125.098 122.820 -0.076 0.000 2.498 263 A HA 0.198 4.519 4.320 0.001 0.000 0.239 263 A C 0.096 177.556 177.584 -0.206 0.000 1.068 263 A CA -0.063 51.894 52.037 -0.134 0.000 0.766 263 A CB -0.147 18.794 19.000 -0.099 0.000 1.003 263 A HN 0.470 nan 8.150 nan 0.000 0.497 264 N N 0.578 119.032 118.700 -0.411 0.000 2.292 264 N HA 0.214 4.955 4.740 0.001 0.000 0.258 264 N C 1.258 176.493 175.510 -0.458 0.000 1.261 264 N CA 1.796 54.369 53.050 -0.795 0.000 0.845 264 N CB 0.558 37.995 38.487 -1.750 0.000 1.064 264 N HN 1.317 nan 8.380 nan 0.000 0.471 265 G N 1.026 109.804 108.800 -0.037 0.000 2.176 265 G HA2 -0.289 3.672 3.960 0.001 0.000 0.253 265 G HA3 -0.289 3.672 3.960 0.001 0.000 0.253 265 G C 0.196 175.057 174.900 -0.066 0.000 0.979 265 G CA 0.349 45.544 45.100 0.157 0.000 0.641 265 G HN 0.629 nan 8.290 nan 0.000 0.530 266 T N 2.830 117.362 114.554 -0.037 0.000 2.902 266 T HA 0.290 4.641 4.350 0.001 0.000 0.301 266 T C 0.531 175.221 174.700 -0.016 0.000 1.012 266 T CA -0.006 62.089 62.100 -0.008 0.000 1.151 266 T CB 0.318 69.223 68.868 0.062 0.000 0.946 266 T HN 0.300 nan 8.240 nan 0.000 0.542 267 H N 1.896 120.985 119.070 0.032 0.000 2.848 267 H HA 0.171 4.727 4.556 0.001 0.000 0.341 267 H C 0.031 175.442 175.328 0.139 0.000 1.060 267 H CA -0.021 56.017 56.048 -0.017 0.000 1.444 267 H CB 0.604 30.262 29.762 -0.173 0.000 1.446 267 H HN 0.238 nan 8.280 nan 0.000 0.583 268 V N 6.180 126.251 119.914 0.261 0.000 2.427 268 V HA 0.275 4.395 4.120 0.001 0.000 0.286 268 V C 0.841 177.108 176.094 0.288 0.000 1.034 268 V CA -0.342 62.122 62.300 0.273 0.000 0.893 268 V CB 1.126 33.073 31.823 0.206 0.000 0.982 268 V HN 0.580 nan 8.190 nan 0.000 0.452 269 I N 2.330 123.066 120.570 0.278 0.000 3.457 269 I HA 0.793 4.964 4.170 0.001 0.000 0.307 269 I C -1.141 175.033 176.117 0.095 0.000 1.138 269 I CA -1.123 60.329 61.300 0.254 0.000 0.974 269 I CB 2.455 40.640 38.000 0.309 0.000 1.324 269 I HN 0.222 nan 8.210 nan 0.000 0.485 270 V N 2.109 121.967 119.914 -0.093 0.000 2.384 270 V HA 0.520 4.640 4.120 0.001 0.000 0.287 270 V C -0.832 175.094 176.094 -0.281 0.000 1.020 270 V CA -0.090 61.977 62.300 -0.389 0.000 0.850 270 V CB 1.026 32.069 31.823 -1.301 0.000 0.987 270 V HN 0.705 nan 8.190 nan 0.000 0.436 271 D N 1.821 122.136 120.400 -0.142 0.000 2.592 271 D HA 0.453 5.094 4.640 0.001 0.000 0.263 271 D C -0.312 175.957 176.300 -0.052 0.000 1.132 271 D CA -0.400 53.571 54.000 -0.049 0.000 0.996 271 D CB 2.608 43.425 40.800 0.027 0.000 1.442 271 D HN 0.416 nan 8.370 nan 0.000 0.486 272 S N 0.479 116.161 115.700 -0.030 0.000 2.560 272 S HA 0.024 4.494 4.470 0.001 0.000 0.284 272 S C -0.215 174.251 174.600 -0.223 0.000 1.327 272 S CA -0.196 57.952 58.200 -0.087 0.000 1.055 272 S CB 0.032 63.180 63.200 -0.088 0.000 0.868 272 S HN 0.336 nan 8.310 nan 0.000 0.506 273 Y N 3.303 123.437 120.300 -0.277 0.000 2.442 273 Y HA 0.097 4.648 4.550 0.001 0.000 0.330 273 Y C 1.026 176.637 175.900 -0.481 0.000 1.129 273 Y CA 0.528 58.489 58.100 -0.232 0.000 1.365 273 Y CB 0.271 38.726 38.460 -0.008 0.000 1.233 273 Y HN 0.758 nan 8.280 nan 0.000 0.529 274 H N 3.877 122.535 119.070 -0.687 0.000 3.230 274 H HA 0.196 4.753 4.556 0.001 0.000 0.259 274 H C 1.517 176.425 175.328 -0.699 0.000 1.195 274 H CA 0.244 55.965 56.048 -0.544 0.000 1.112 274 H CB 0.863 30.478 29.762 -0.245 0.000 1.638 274 H HN 1.012 nan 8.280 nan 0.000 0.624 275 G N 1.550 109.658 108.800 -1.153 0.000 2.184 275 G HA2 -0.304 3.656 3.960 0.001 0.000 0.264 275 G HA3 -0.304 3.656 3.960 0.001 0.000 0.264 275 G C 0.315 175.083 174.900 -0.219 0.000 0.975 275 G CA 0.277 45.071 45.100 -0.510 0.000 0.642 275 G HN 0.277 nan 8.290 nan 0.000 0.536 276 N N 0.181 118.753 118.700 -0.213 0.000 2.399 276 N HA 0.370 5.110 4.740 0.001 0.000 0.250 276 N C 1.924 177.347 175.510 -0.145 0.000 1.272 276 N CA 0.640 53.607 53.050 -0.140 0.000 0.928 276 N CB 0.622 39.040 38.487 -0.116 0.000 1.158 276 N HN 0.400 nan 8.380 nan 0.000 0.463 277 T N -1.945 112.524 114.554 -0.142 0.000 2.881 277 T HA -0.165 4.185 4.350 0.001 0.000 0.270 277 T C 1.117 175.670 174.700 -0.244 0.000 1.068 277 T CA 1.039 63.035 62.100 -0.172 0.000 1.131 277 T CB -0.289 68.488 68.868 -0.151 0.000 0.871 277 T HN 0.602 nan 8.240 nan 0.000 0.479 278 N N 1.307 119.877 118.700 -0.216 0.000 2.550 278 N HA -0.075 4.665 4.740 0.001 0.000 0.186 278 N C 1.303 176.647 175.510 -0.276 0.000 1.110 278 N CA 0.541 53.440 53.050 -0.252 0.000 0.912 278 N CB -0.365 38.028 38.487 -0.157 0.000 0.968 278 N HN 0.615 nan 8.380 nan 0.000 0.448 279 Q N -0.565 119.102 119.800 -0.223 0.000 2.194 279 Q HA 0.215 4.555 4.340 0.001 0.000 0.214 279 Q C -0.389 175.539 176.000 -0.120 0.000 0.838 279 Q CA -0.154 55.590 55.803 -0.098 0.000 0.972 279 Q CB 0.735 29.453 28.738 -0.034 0.000 1.131 279 Q HN 0.453 nan 8.270 nan 0.000 0.498 280 Q N -0.090 119.516 119.800 -0.323 0.000 2.256 280 Q HA 0.351 4.691 4.340 0.001 0.000 0.257 280 Q C -1.377 174.336 176.000 -0.477 0.000 0.936 280 Q CA -0.217 55.457 55.803 -0.214 0.000 0.903 280 Q CB 1.223 29.875 28.738 -0.144 0.000 1.263 280 Q HN 0.095 nan 8.270 nan 0.000 0.440 281 W N 2.269 123.571 121.300 0.004 0.000 2.844 281 W HA 0.568 5.228 4.660 0.001 0.000 0.340 281 W C -0.749 175.821 176.519 0.084 0.000 1.093 281 W CA -0.473 56.863 57.345 -0.016 0.000 1.212 281 W CB 1.121 30.534 29.460 -0.079 0.000 1.422 281 W HN 0.400 nan 8.180 nan 0.000 0.515 282 I N 3.976 124.686 120.570 0.234 0.000 2.354 282 I HA 0.411 4.581 4.170 0.001 0.000 0.292 282 I C -0.361 175.842 176.117 0.144 0.000 0.989 282 I CA -0.704 60.715 61.300 0.199 0.000 1.188 282 I CB 0.765 38.795 38.000 0.049 0.000 1.342 282 I HN 0.172 nan 8.210 nan 0.000 0.457 283 I N 6.497 127.141 120.570 0.123 0.000 2.436 283 I HA 0.424 4.595 4.170 0.001 0.000 0.289 283 I C -0.644 175.480 176.117 0.012 0.000 1.010 283 I CA -0.648 60.611 61.300 -0.068 0.000 1.098 283 I CB 1.516 39.223 38.000 -0.489 0.000 1.266 283 I HN 0.531 nan 8.210 nan 0.000 0.434 284 N N 5.241 123.950 118.700 0.015 0.000 2.229 284 N HA 0.473 5.213 4.740 0.001 0.000 0.298 284 N C -1.026 174.483 175.510 -0.002 0.000 1.114 284 N CA -0.740 52.321 53.050 0.018 0.000 0.776 284 N CB 2.685 41.181 38.487 0.015 0.000 1.501 284 N HN 0.256 nan 8.380 nan 0.000 0.474 285 L N 2.115 123.338 121.223 0.001 0.000 2.456 285 L HA 0.171 4.511 4.340 0.001 0.000 0.272 285 L C 1.013 177.878 176.870 -0.008 0.000 1.189 285 L CA 0.050 54.891 54.840 0.001 0.000 0.846 285 L CB 0.077 42.141 42.059 0.008 0.000 1.111 285 L HN 0.415 nan 8.230 nan 0.000 0.475 286 I N 0.000 120.573 120.570 0.005 0.000 2.984 286 I HA 0.000 4.170 4.170 0.001 0.000 0.288 286 I CA 0.000 61.306 61.300 0.009 0.000 1.566 286 I CB 0.000 38.026 38.000 0.044 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494