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 3evt_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLVLMAQATK PEQLQQLQTT YPDWTFKDAA AVTAADYDQI EVMYGNHPLL DATA SEQUENCE KTILARPTNQ LKFVQVISAG VDYLPLKALQ AAGVVVANTS GIHADAISES DATA SEQUENCE VLAAMLSVVR GYHAAWLNQR GARQWALPMT TSTLTGQQLL IYGTGQIGQS DATA SEQUENCE LAAKASALGM HVIGVNTTGH PADHFHETVA FTATADALAT ANFIVNALPL DATA SEQUENCE TPTTHHLFST ELFQQTKQQP MLINIGRGPA VDTTALMTAL DHHQLSMAAL DATA SEQUENCE DVTEPEPLPT DHPLWQRDDV LITPHISGQI AHFRATVFPI FAANFAQFVK DATA SEQUENCE DGTLVRNQVD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.264 174.600 -0.560 0.000 1.055 2 S CA 0.000 57.635 58.200 -0.942 0.000 1.107 2 S CB 0.000 62.938 63.200 -0.437 0.000 0.593 3 L N 2.885 123.989 121.223 -0.197 0.000 2.322 3 L HA 0.718 5.055 4.340 -0.004 0.000 0.281 3 L C -0.694 176.281 176.870 0.176 0.000 1.014 3 L CA -0.792 54.050 54.840 0.003 0.000 0.815 3 L CB 2.079 44.133 42.059 -0.009 0.000 1.247 3 L HN 0.211 nan 8.230 nan 0.000 0.421 4 V N 4.456 124.416 119.914 0.077 0.000 2.394 4 V HA 0.323 4.440 4.120 -0.004 0.000 0.282 4 V C -0.242 175.864 176.094 0.020 0.000 1.031 4 V CA -0.750 61.582 62.300 0.053 0.000 0.881 4 V CB 1.603 33.412 31.823 -0.023 0.000 0.982 4 V HN 0.479 nan 8.190 nan 0.000 0.451 5 L N 6.840 128.055 121.223 -0.014 0.000 2.295 5 L HA 0.392 4.729 4.340 -0.004 0.000 0.288 5 L C 0.260 177.089 176.870 -0.068 0.000 1.079 5 L CA 0.221 55.023 54.840 -0.064 0.000 0.830 5 L CB 0.685 42.665 42.059 -0.132 0.000 1.200 5 L HN 0.538 nan 8.230 nan 0.000 0.438 6 M N 5.638 125.228 119.600 -0.016 0.000 3.011 6 M HA 0.177 4.654 4.480 -0.004 0.000 0.292 6 M C 1.162 177.414 176.300 -0.081 0.000 1.440 6 M CA 0.115 55.418 55.300 0.006 0.000 1.552 6 M CB -0.278 32.382 32.600 0.101 0.000 1.187 6 M HN 0.799 nan 8.290 nan 0.000 0.520 7 A N 2.228 124.952 122.820 -0.160 0.000 1.898 7 A HA -0.066 4.251 4.320 -0.004 0.000 0.214 7 A C 1.229 178.714 177.584 -0.164 0.000 1.183 7 A CA 0.729 52.697 52.037 -0.116 0.000 0.622 7 A CB -0.049 18.919 19.000 -0.054 0.000 0.824 7 A HN 0.620 nan 8.150 nan 0.000 0.444 8 Q N 0.606 120.168 119.800 -0.398 0.000 2.313 8 Q HA 0.520 4.857 4.340 -0.004 0.000 0.266 8 Q C -0.060 175.815 176.000 -0.208 0.000 0.989 8 Q CA 0.345 55.889 55.803 -0.432 0.000 0.890 8 Q CB 0.605 28.762 28.738 -0.968 0.000 1.200 8 Q HN 0.488 nan 8.270 nan 0.000 0.396 9 A N 3.688 126.466 122.820 -0.071 0.000 2.466 9 A HA 0.510 4.827 4.320 -0.004 0.000 0.238 9 A C -0.053 177.553 177.584 0.038 0.000 1.074 9 A CA 0.400 52.437 52.037 -0.001 0.000 0.774 9 A CB -0.004 19.005 19.000 0.014 0.000 1.015 9 A HN 0.906 nan 8.150 nan 0.000 0.498 10 T N -1.848 112.712 114.554 0.010 0.000 2.900 10 T HA 0.753 5.100 4.350 -0.004 0.000 0.295 10 T C -0.139 174.487 174.700 -0.122 0.000 1.044 10 T CA -0.183 61.880 62.100 -0.061 0.000 0.995 10 T CB 1.103 69.886 68.868 -0.141 0.000 1.072 10 T HN 1.284 nan 8.240 nan 0.000 0.473 11 K N 2.298 122.589 120.400 -0.181 0.000 2.527 11 K HA 0.292 4.610 4.320 -0.004 0.000 0.278 11 K C -1.303 175.196 176.600 -0.168 0.000 0.981 11 K CA -0.594 55.590 56.287 -0.171 0.000 1.009 11 K CB -1.474 30.911 32.500 -0.191 0.000 0.895 11 K HN 0.680 nan 8.250 nan 0.000 0.493 12 P HA -0.247 nan 4.420 nan 0.000 0.217 12 P C 0.337 177.566 177.300 -0.117 0.000 1.148 12 P CA 1.669 64.711 63.100 -0.096 0.000 0.834 12 P CB 0.291 31.951 31.700 -0.067 0.000 0.783 13 E N -0.327 119.790 120.200 -0.138 0.000 2.158 13 E HA -0.117 4.231 4.350 -0.004 0.000 0.191 13 E C 2.349 178.836 176.600 -0.188 0.000 0.982 13 E CA 0.818 57.140 56.400 -0.131 0.000 0.823 13 E CB -0.603 29.032 29.700 -0.109 0.000 0.766 13 E HN 0.395 nan 8.360 nan 0.000 0.468 14 Q N 0.145 119.740 119.800 -0.341 0.000 2.050 14 Q HA -0.146 4.191 4.340 -0.004 0.000 0.202 14 Q C 2.210 177.961 176.000 -0.414 0.000 0.980 14 Q CA 1.084 56.499 55.803 -0.647 0.000 0.840 14 Q CB -0.214 27.695 28.738 -1.383 0.000 0.898 14 Q HN 0.207 nan 8.270 nan 0.000 0.424 15 L N 0.945 121.986 121.223 -0.304 0.000 2.012 15 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 15 L C 2.310 179.102 176.870 -0.130 0.000 1.073 15 L CA 1.801 56.535 54.840 -0.175 0.000 0.748 15 L CB -0.448 41.555 42.059 -0.093 0.000 0.891 15 L HN 0.172 nan 8.230 nan 0.000 0.431 16 Q N -0.395 119.349 119.800 -0.094 0.000 2.030 16 Q HA -0.280 4.057 4.340 -0.004 0.000 0.204 16 Q C 2.279 178.256 176.000 -0.038 0.000 0.986 16 Q CA 2.170 57.945 55.803 -0.048 0.000 0.843 16 Q CB -0.465 28.250 28.738 -0.039 0.000 0.904 16 Q HN 0.663 nan 8.270 nan 0.000 0.420 17 Q N 0.016 119.792 119.800 -0.040 0.000 2.082 17 Q HA -0.195 4.142 4.340 -0.004 0.000 0.211 17 Q C 2.290 178.294 176.000 0.006 0.000 1.002 17 Q CA 1.604 57.408 55.803 0.002 0.000 0.868 17 Q CB -0.264 28.511 28.738 0.060 0.000 0.931 17 Q HN 0.328 nan 8.270 nan 0.000 0.414 18 L N 0.060 121.248 121.223 -0.057 0.000 2.017 18 L HA -0.255 4.082 4.340 -0.004 0.000 0.208 18 L C 2.478 179.278 176.870 -0.117 0.000 1.073 18 L CA 1.427 56.142 54.840 -0.210 0.000 0.745 18 L CB -0.390 41.148 42.059 -0.868 0.000 0.894 18 L HN 0.346 nan 8.230 nan 0.000 0.432 19 Q N -0.984 118.758 119.800 -0.097 0.000 2.167 19 Q HA -0.176 4.162 4.340 -0.004 0.000 0.202 19 Q C 2.179 178.309 176.000 0.216 0.000 0.970 19 Q CA 1.974 57.894 55.803 0.195 0.000 0.855 19 Q CB -0.173 28.670 28.738 0.174 0.000 0.911 19 Q HN 0.624 nan 8.270 nan 0.000 0.438 20 T N -2.714 111.903 114.554 0.105 0.000 3.014 20 T HA -0.011 4.336 4.350 -0.004 0.000 0.263 20 T C 1.888 176.604 174.700 0.027 0.000 1.078 20 T CA 1.194 63.338 62.100 0.073 0.000 1.135 20 T CB -0.179 68.707 68.868 0.031 0.000 0.895 20 T HN 0.039 nan 8.240 nan 0.000 0.480 21 T N 0.652 115.181 114.554 -0.041 0.000 2.951 21 T HA 0.090 4.437 4.350 -0.004 0.000 0.268 21 T C -0.382 174.065 174.700 -0.423 0.000 1.073 21 T CA 0.736 62.663 62.100 -0.289 0.000 1.134 21 T CB -0.316 68.267 68.868 -0.475 0.000 0.884 21 T HN 0.587 nan 8.240 nan 0.000 0.479 22 Y N 0.746 121.209 120.300 0.272 0.000 2.662 22 Y HA 0.312 4.860 4.550 -0.004 0.000 0.358 22 Y C -2.077 174.103 175.900 0.466 0.000 1.041 22 Y CA -2.762 55.596 58.100 0.429 0.000 1.184 22 Y CB 1.216 40.066 38.460 0.650 0.000 1.114 22 Y HN 0.022 nan 8.280 nan 0.000 0.650 23 P HA -0.086 nan 4.420 nan 0.000 0.233 23 P C 0.553 178.027 177.300 0.289 0.000 1.167 23 P CA 1.136 64.416 63.100 0.302 0.000 0.770 23 P CB 0.424 32.232 31.700 0.180 0.000 0.837 24 D N -2.349 118.249 120.400 0.331 0.000 2.339 24 D HA -0.050 4.587 4.640 -0.004 0.000 0.217 24 D C -0.107 176.276 176.300 0.137 0.000 1.050 24 D CA -0.275 53.845 54.000 0.199 0.000 0.856 24 D CB -0.536 40.336 40.800 0.119 0.000 0.922 24 D HN 0.109 nan 8.370 nan 0.000 0.518 25 W N 0.769 122.175 121.300 0.177 0.000 2.570 25 W HA 0.444 5.102 4.660 -0.004 0.000 0.337 25 W C -0.057 176.373 176.519 -0.148 0.000 1.067 25 W CA -0.593 56.738 57.345 -0.023 0.000 1.229 25 W CB 1.721 31.136 29.460 -0.076 0.000 1.355 25 W HN -0.377 nan 8.180 nan 0.000 0.555 26 T N 3.628 118.134 114.554 -0.081 0.000 2.749 26 T HA 0.358 4.706 4.350 -0.004 0.000 0.287 26 T C -0.888 173.641 174.700 -0.286 0.000 0.970 26 T CA -0.454 61.605 62.100 -0.068 0.000 0.980 26 T CB 0.115 68.971 68.868 -0.021 0.000 0.924 26 T HN 0.006 nan 8.240 nan 0.000 0.456 27 F N 2.872 122.927 119.950 0.176 0.000 2.351 27 F HA 0.371 4.895 4.527 -0.004 0.000 0.362 27 F C 0.856 176.701 175.800 0.076 0.000 1.131 27 F CA -0.899 57.170 58.000 0.115 0.000 1.187 27 F CB 0.522 39.580 39.000 0.096 0.000 1.434 27 F HN 0.271 nan 8.300 nan 0.000 0.553 28 K N 2.712 123.184 120.400 0.120 0.000 2.264 28 K HA 0.085 4.402 4.320 -0.004 0.000 0.277 28 K C -0.198 176.433 176.600 0.051 0.000 1.067 28 K CA -0.681 55.652 56.287 0.078 0.000 0.900 28 K CB 0.424 32.947 32.500 0.038 0.000 1.124 28 K HN 0.374 nan 8.250 nan 0.000 0.469 29 D N 3.674 124.107 120.400 0.056 0.000 2.658 29 D HA -0.121 4.517 4.640 -0.004 0.000 0.230 29 D C 0.802 177.097 176.300 -0.008 0.000 1.118 29 D CA 0.344 54.360 54.000 0.027 0.000 0.848 29 D CB 1.021 41.842 40.800 0.034 0.000 1.160 29 D HN 0.671 nan 8.370 nan 0.000 0.497 30 A N 4.104 126.894 122.820 -0.050 0.000 2.125 30 A HA -0.043 4.275 4.320 -0.004 0.000 0.219 30 A C 2.098 179.672 177.584 -0.017 0.000 1.156 30 A CA 1.765 53.728 52.037 -0.122 0.000 0.671 30 A CB -0.292 18.542 19.000 -0.276 0.000 0.794 30 A HN 0.656 nan 8.150 nan 0.000 0.459 31 A N -0.291 122.544 122.820 0.024 0.000 1.897 31 A HA 0.275 4.592 4.320 -0.004 0.000 0.215 31 A C 2.238 179.844 177.584 0.037 0.000 1.181 31 A CA 1.587 53.650 52.037 0.044 0.000 0.620 31 A CB -0.659 18.363 19.000 0.037 0.000 0.821 31 A HN 1.060 nan 8.150 nan 0.000 0.443 32 A N -0.661 122.176 122.820 0.028 0.000 2.251 32 A HA 0.456 4.774 4.320 -0.004 0.000 0.209 32 A C 1.068 178.669 177.584 0.029 0.000 1.187 32 A CA 0.494 52.548 52.037 0.028 0.000 0.823 32 A CB -0.802 18.214 19.000 0.027 0.000 0.846 32 A HN 0.720 nan 8.150 nan 0.000 0.486 33 V N 0.442 120.376 119.914 0.034 0.000 3.503 33 V HA 0.551 4.668 4.120 -0.004 0.000 0.300 33 V C 0.382 176.518 176.094 0.070 0.000 1.099 33 V CA 1.040 63.374 62.300 0.056 0.000 1.117 33 V CB 1.506 33.367 31.823 0.063 0.000 1.122 33 V HN 0.803 nan 8.190 nan 0.000 0.476 34 T N 1.306 115.899 114.554 0.065 0.000 2.769 34 T HA 0.624 4.972 4.350 -0.004 0.000 0.306 34 T C 0.388 174.914 174.700 -0.289 0.000 1.400 34 T CA -0.083 61.989 62.100 -0.047 0.000 1.007 34 T CB 1.101 69.926 68.868 -0.072 0.000 1.392 34 T HN 1.460 nan 8.240 nan 0.000 0.500 35 A N 0.413 122.871 122.820 -0.603 0.000 2.168 35 A HA 0.485 4.803 4.320 -0.004 0.000 0.215 35 A C 2.346 179.519 177.584 -0.684 0.000 1.152 35 A CA 1.484 52.696 52.037 -1.376 0.000 0.716 35 A CB -1.180 17.257 19.000 -0.937 0.000 0.794 35 A HN 1.353 nan 8.150 nan 0.000 0.465 36 A N 0.148 122.772 122.820 -0.327 0.000 1.968 36 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 36 A C 1.683 179.215 177.584 -0.088 0.000 1.169 36 A CA 1.524 53.464 52.037 -0.162 0.000 0.638 36 A CB -0.324 18.615 19.000 -0.102 0.000 0.812 36 A HN 0.437 nan 8.150 nan 0.000 0.446 37 D N -0.914 119.453 120.400 -0.056 0.000 2.144 37 D HA -0.144 4.494 4.640 -0.004 0.000 0.200 37 D C 1.555 177.949 176.300 0.157 0.000 0.978 37 D CA 1.011 55.042 54.000 0.052 0.000 0.833 37 D CB -0.423 40.426 40.800 0.083 0.000 0.961 37 D HN 0.466 nan 8.370 nan 0.000 0.470 38 Y N 1.763 122.055 120.300 -0.013 0.000 2.062 38 Y HA -0.226 4.321 4.550 -0.004 0.000 0.273 38 Y C 1.958 177.855 175.900 -0.004 0.000 1.206 38 Y CA 1.006 59.101 58.100 -0.009 0.000 1.125 38 Y CB -1.045 37.413 38.460 -0.003 0.000 0.951 38 Y HN 0.029 nan 8.280 nan 0.000 0.501 39 D N -0.826 119.672 120.400 0.163 0.000 2.349 39 D HA -0.049 4.588 4.640 -0.004 0.000 0.224 39 D C 1.934 178.267 176.300 0.055 0.000 1.029 39 D CA 0.310 54.365 54.000 0.091 0.000 0.879 39 D CB -0.066 40.774 40.800 0.067 0.000 0.906 39 D HN 0.400 nan 8.370 nan 0.000 0.528 40 Q N -0.084 119.746 119.800 0.051 0.000 2.250 40 Q HA 0.115 4.452 4.340 -0.004 0.000 0.200 40 Q C 0.890 176.902 176.000 0.019 0.000 0.941 40 Q CA 0.148 55.959 55.803 0.013 0.000 0.872 40 Q CB 0.566 29.305 28.738 0.002 0.000 0.965 40 Q HN 0.375 nan 8.270 nan 0.000 0.480 41 I N 2.801 123.400 120.570 0.047 0.000 2.680 41 I HA -0.109 4.058 4.170 -0.004 0.000 0.286 41 I C 1.093 177.264 176.117 0.090 0.000 1.144 41 I CA 0.521 61.854 61.300 0.056 0.000 1.370 41 I CB 0.161 38.174 38.000 0.022 0.000 1.420 41 I HN 0.120 nan 8.210 nan 0.000 0.540 42 E N 4.371 124.673 120.200 0.170 0.000 2.389 42 E HA 0.153 4.501 4.350 -0.004 0.000 0.199 42 E C -0.239 176.478 176.600 0.196 0.000 0.978 42 E CA 0.293 56.837 56.400 0.240 0.000 0.912 42 E CB 0.838 30.773 29.700 0.392 0.000 0.907 42 E HN 0.421 nan 8.360 nan 0.000 0.494 43 V N 1.440 121.455 119.914 0.167 0.000 2.876 43 V HA 0.382 4.499 4.120 -0.004 0.000 0.312 43 V C -0.795 175.256 176.094 -0.072 0.000 1.085 43 V CA -0.742 61.556 62.300 -0.002 0.000 0.945 43 V CB 2.253 34.112 31.823 0.061 0.000 1.017 43 V HN 0.084 nan 8.190 nan 0.000 0.428 44 M N 3.950 123.425 119.600 -0.208 0.000 2.197 44 M HA 0.508 4.985 4.480 -0.004 0.000 0.301 44 M C -2.056 174.071 176.300 -0.288 0.000 0.987 44 M CA -0.769 54.411 55.300 -0.200 0.000 0.921 44 M CB 1.525 34.026 32.600 -0.165 0.000 1.569 44 M HN 0.810 nan 8.290 nan 0.000 0.431 45 Y N 4.716 124.717 120.300 -0.499 0.000 2.454 45 Y HA 0.609 5.156 4.550 -0.004 0.000 0.345 45 Y C 0.092 175.762 175.900 -0.384 0.000 0.970 45 Y CA 0.182 57.856 58.100 -0.711 0.000 1.204 45 Y CB 0.341 38.119 38.460 -1.136 0.000 1.122 45 Y HN 0.870 nan 8.280 nan 0.000 0.514 46 G N 4.373 112.918 108.800 -0.426 0.000 2.712 46 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.686 46 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.686 46 G C -1.148 173.642 174.900 -0.184 0.000 1.181 46 G CA -0.727 44.158 45.100 -0.358 0.000 0.762 46 G HN 0.939 nan 8.290 nan 0.000 0.641 47 N N 0.779 119.405 118.700 -0.123 0.000 2.482 47 N HA 0.575 5.312 4.740 -0.004 0.000 0.260 47 N C 0.044 175.551 175.510 -0.005 0.000 1.236 47 N CA 0.161 53.173 53.050 -0.065 0.000 0.938 47 N CB 0.532 38.981 38.487 -0.063 0.000 1.128 47 N HN 0.842 nan 8.380 nan 0.000 0.448 48 H N 1.127 120.132 119.070 -0.108 0.000 3.064 48 H HA 0.249 4.803 4.556 -0.004 0.000 0.352 48 H C -2.212 173.064 175.328 -0.088 0.000 1.260 48 H CA -1.162 54.827 56.048 -0.099 0.000 1.160 48 H CB 1.944 31.642 29.762 -0.106 0.000 1.879 48 H HN 0.405 nan 8.280 nan 0.000 0.544 49 P HA -0.058 nan 4.420 nan 0.000 0.218 49 P C 1.754 179.071 177.300 0.028 0.000 1.148 49 P CA 0.942 63.962 63.100 -0.133 0.000 0.822 49 P CB 0.289 31.845 31.700 -0.239 0.000 0.784 50 L N -1.664 119.712 121.223 0.255 0.000 2.265 50 L HA -0.163 4.175 4.340 -0.004 0.000 0.215 50 L C 2.246 179.065 176.870 -0.085 0.000 1.117 50 L CA 0.484 55.328 54.840 0.006 0.000 0.782 50 L CB -0.811 41.184 42.059 -0.106 0.000 0.914 50 L HN 0.031 nan 8.230 nan 0.000 0.441 51 L N 1.063 122.274 121.223 -0.020 0.000 1.978 51 L HA -0.306 4.032 4.340 -0.004 0.000 0.218 51 L C 2.929 179.765 176.870 -0.056 0.000 1.075 51 L CA 2.857 57.668 54.840 -0.048 0.000 0.767 51 L CB -1.096 40.946 42.059 -0.028 0.000 0.890 51 L HN 0.206 nan 8.230 nan 0.000 0.434 52 K N -1.396 118.977 120.400 -0.045 0.000 2.020 52 K HA -0.216 4.102 4.320 -0.004 0.000 0.212 52 K C 1.984 178.554 176.600 -0.051 0.000 1.050 52 K CA 2.541 58.804 56.287 -0.039 0.000 0.929 52 K CB -2.051 30.430 32.500 -0.031 0.000 0.714 52 K HN 0.653 nan 8.250 nan 0.000 0.443 53 T N 1.080 115.587 114.554 -0.079 0.000 2.607 53 T HA -0.143 4.204 4.350 -0.004 0.000 0.267 53 T C 2.099 176.733 174.700 -0.111 0.000 1.049 53 T CA 1.730 63.774 62.100 -0.094 0.000 1.162 53 T CB -0.426 68.335 68.868 -0.179 0.000 0.863 53 T HN 0.435 nan 8.240 nan 0.000 0.424 54 I N 0.858 121.306 120.570 -0.203 0.000 2.151 54 I HA -0.189 3.978 4.170 -0.004 0.000 0.243 54 I C 2.368 178.458 176.117 -0.045 0.000 1.080 54 I CA 1.417 62.628 61.300 -0.147 0.000 1.339 54 I CB -0.478 37.416 38.000 -0.176 0.000 1.039 54 I HN 0.196 nan 8.210 nan 0.000 0.409 55 L N 0.264 121.463 121.223 -0.039 0.000 2.191 55 L HA -0.171 4.167 4.340 -0.004 0.000 0.212 55 L C 2.762 179.633 176.870 0.002 0.000 1.103 55 L CA 0.914 55.748 54.840 -0.010 0.000 0.769 55 L CB -0.688 41.366 42.059 -0.009 0.000 0.908 55 L HN 0.270 nan 8.230 nan 0.000 0.438 56 A N 0.313 123.132 122.820 -0.001 0.000 1.972 56 A HA -0.119 4.199 4.320 -0.004 0.000 0.219 56 A C 1.228 178.827 177.584 0.025 0.000 1.169 56 A CA 0.656 52.701 52.037 0.013 0.000 0.635 56 A CB -0.353 18.656 19.000 0.014 0.000 0.810 56 A HN 0.338 nan 8.150 nan 0.000 0.446 57 R N 0.571 121.092 120.500 0.034 0.000 2.296 57 R HA 0.210 4.547 4.340 -0.004 0.000 0.323 57 R C -2.046 174.276 176.300 0.037 0.000 1.067 57 R CA -1.354 54.774 56.100 0.047 0.000 0.946 57 R CB 0.226 30.570 30.300 0.073 0.000 0.991 57 R HN 0.245 nan 8.270 nan 0.000 0.448 58 P HA -0.062 nan 4.420 nan 0.000 0.242 58 P C 0.425 177.743 177.300 0.031 0.000 1.197 58 P CA 0.837 63.955 63.100 0.029 0.000 0.765 58 P CB 0.230 31.945 31.700 0.024 0.000 0.936 59 T N -4.226 110.349 114.554 0.036 0.000 3.176 59 T HA 0.122 4.470 4.350 -0.004 0.000 0.263 59 T C 0.521 175.247 174.700 0.044 0.000 1.021 59 T CA -0.691 61.431 62.100 0.037 0.000 0.905 59 T CB -1.101 67.788 68.868 0.035 0.000 1.057 59 T HN 0.162 nan 8.240 nan 0.000 0.558 60 N N 1.000 119.728 118.700 0.047 0.000 2.424 60 N HA 0.176 4.913 4.740 -0.004 0.000 0.257 60 N C 0.093 175.635 175.510 0.052 0.000 1.250 60 N CA -0.712 52.369 53.050 0.052 0.000 0.946 60 N CB 0.401 38.912 38.487 0.040 0.000 1.175 60 N HN 0.195 nan 8.380 nan 0.000 0.477 61 Q N -0.253 119.583 119.800 0.060 0.000 2.158 61 Q HA 0.242 4.580 4.340 -0.004 0.000 0.306 61 Q C -0.942 175.119 176.000 0.102 0.000 0.878 61 Q CA -0.562 55.287 55.803 0.076 0.000 1.136 61 Q CB 0.410 29.190 28.738 0.069 0.000 1.253 61 Q HN 0.534 nan 8.270 nan 0.000 0.441 62 L N 0.856 122.129 121.223 0.083 0.000 2.367 62 L HA 0.090 4.428 4.340 -0.004 0.000 0.275 62 L C 0.513 177.458 176.870 0.124 0.000 1.129 62 L CA 1.000 55.893 54.840 0.087 0.000 0.839 62 L CB 0.559 42.644 42.059 0.043 0.000 1.133 62 L HN 0.036 nan 8.230 nan 0.000 0.453 63 K N 4.409 124.907 120.400 0.164 0.000 2.511 63 K HA 0.196 4.514 4.320 -0.004 0.000 0.206 63 K C -0.872 175.860 176.600 0.220 0.000 1.333 63 K CA -0.021 56.407 56.287 0.236 0.000 0.957 63 K CB 0.988 33.746 32.500 0.429 0.000 1.172 63 K HN 0.417 nan 8.250 nan 0.000 0.547 64 F N 1.626 121.502 119.950 -0.123 0.000 2.607 64 F HA 0.369 4.893 4.527 -0.004 0.000 0.322 64 F C -1.630 174.118 175.800 -0.085 0.000 1.176 64 F CA -1.372 56.515 58.000 -0.187 0.000 0.977 64 F CB 1.282 39.921 39.000 -0.601 0.000 1.242 64 F HN -0.381 nan 8.300 nan 0.000 0.465 65 V N 5.860 125.700 119.914 -0.124 0.000 2.370 65 V HA 0.404 4.521 4.120 -0.004 0.000 0.283 65 V C -0.613 175.258 176.094 -0.371 0.000 1.023 65 V CA -0.587 61.527 62.300 -0.309 0.000 0.857 65 V CB 1.416 33.178 31.823 -0.102 0.000 0.985 65 V HN 0.716 nan 8.190 nan 0.000 0.443 66 Q N 4.563 124.054 119.800 -0.515 0.000 2.368 66 Q HA 0.524 4.862 4.340 -0.004 0.000 0.256 66 Q C -0.653 175.316 176.000 -0.051 0.000 0.980 66 Q CA -0.421 55.294 55.803 -0.146 0.000 0.887 66 Q CB 1.563 30.322 28.738 0.034 0.000 1.221 66 Q HN 0.747 nan 8.270 nan 0.000 0.458 67 V N 2.312 122.228 119.914 0.003 0.000 2.686 67 V HA 0.441 4.558 4.120 -0.004 0.000 0.295 67 V C 0.488 176.586 176.094 0.007 0.000 1.057 67 V CA -0.493 61.792 62.300 -0.025 0.000 1.012 67 V CB 0.867 32.678 31.823 -0.019 0.000 1.006 67 V HN 0.803 nan 8.190 nan 0.000 0.477 68 I N 1.180 121.724 120.570 -0.043 0.000 3.805 68 I HA 0.563 4.731 4.170 -0.004 0.000 0.337 68 I C 0.414 176.521 176.117 -0.016 0.000 1.539 68 I CA 0.130 61.424 61.300 -0.010 0.000 1.176 68 I CB -0.618 37.339 38.000 -0.071 0.000 1.248 68 I HN 0.707 nan 8.210 nan 0.000 0.437 69 S N -0.703 114.989 115.700 -0.013 0.000 2.570 69 S HA 0.771 5.238 4.470 -0.004 0.000 0.270 69 S C 0.629 175.231 174.600 0.004 0.000 1.149 69 S CA -0.420 57.770 58.200 -0.017 0.000 0.837 69 S CB 1.562 64.731 63.200 -0.051 0.000 1.124 69 S HN 0.144 nan 8.310 nan 0.000 0.465 70 A N 0.854 123.680 122.820 0.011 0.000 2.070 70 A HA 0.363 4.680 4.320 -0.004 0.000 0.220 70 A C 1.259 178.853 177.584 0.016 0.000 1.159 70 A CA 1.042 53.093 52.037 0.023 0.000 0.656 70 A CB -1.157 17.860 19.000 0.028 0.000 0.800 70 A HN 1.364 nan 8.150 nan 0.000 0.453 71 G N -1.252 107.549 108.800 0.002 0.000 2.349 71 G HA2 0.482 4.439 3.960 -0.004 0.000 0.281 71 G HA3 0.482 4.439 3.960 -0.004 0.000 0.281 71 G C 0.161 175.060 174.900 -0.002 0.000 1.182 71 G CA 0.350 45.449 45.100 -0.002 0.000 0.899 71 G HN 0.921 nan 8.290 nan 0.000 0.455 72 V N 1.551 121.468 119.914 0.005 0.000 3.177 72 V HA 0.179 4.297 4.120 -0.004 0.000 0.342 72 V C 1.351 177.445 176.094 0.001 0.000 1.379 72 V CA 0.235 62.538 62.300 0.006 0.000 1.191 72 V CB -0.098 31.736 31.823 0.018 0.000 1.167 72 V HN 0.544 nan 8.190 nan 0.000 0.471 73 D N 0.572 120.970 120.400 -0.005 0.000 2.077 73 D HA -0.090 4.548 4.640 -0.004 0.000 0.196 73 D C 1.770 178.065 176.300 -0.009 0.000 0.986 73 D CA 2.483 56.479 54.000 -0.006 0.000 0.829 73 D CB 0.040 40.835 40.800 -0.008 0.000 0.983 73 D HN 0.690 nan 8.370 nan 0.000 0.453 74 Y N 0.673 120.964 120.300 -0.015 0.000 2.496 74 Y HA 0.438 4.985 4.550 -0.004 0.000 0.313 74 Y C 1.081 176.971 175.900 -0.017 0.000 1.184 74 Y CA -0.268 57.822 58.100 -0.017 0.000 1.275 74 Y CB -1.119 37.327 38.460 -0.024 0.000 1.103 74 Y HN -0.077 nan 8.280 nan 0.000 0.513 75 L N 2.400 123.616 121.223 -0.012 0.000 2.326 75 L HA 0.276 4.613 4.340 -0.004 0.000 0.278 75 L C -1.928 174.939 176.870 -0.005 0.000 1.092 75 L CA -2.051 52.784 54.840 -0.010 0.000 0.810 75 L CB 1.779 43.836 42.059 -0.004 0.000 1.153 75 L HN 0.130 nan 8.230 nan 0.000 0.439 76 P HA 0.039 nan 4.420 nan 0.000 0.244 76 P C 0.917 178.220 177.300 0.006 0.000 1.723 76 P CA 0.049 63.148 63.100 -0.001 0.000 1.110 76 P CB 0.098 31.795 31.700 -0.004 0.000 1.972 77 L N 1.407 122.634 121.223 0.008 0.000 2.013 77 L HA -0.302 4.036 4.340 -0.004 0.000 0.212 77 L C 2.884 179.763 176.870 0.016 0.000 1.073 77 L CA 2.840 57.688 54.840 0.014 0.000 0.753 77 L CB -1.431 40.635 42.059 0.013 0.000 0.890 77 L HN 0.170 nan 8.230 nan 0.000 0.432 78 K N 0.138 120.546 120.400 0.012 0.000 2.057 78 K HA -0.031 4.287 4.320 -0.004 0.000 0.206 78 K C 2.242 178.851 176.600 0.015 0.000 1.050 78 K CA 1.469 57.764 56.287 0.013 0.000 0.935 78 K CB -1.312 31.194 32.500 0.010 0.000 0.715 78 K HN 0.430 nan 8.250 nan 0.000 0.439 79 A N 1.037 123.865 122.820 0.013 0.000 1.883 79 A HA -0.035 4.282 4.320 -0.004 0.000 0.217 79 A C 2.516 180.113 177.584 0.022 0.000 1.186 79 A CA 1.659 53.705 52.037 0.015 0.000 0.624 79 A CB -0.465 18.541 19.000 0.010 0.000 0.822 79 A HN 0.450 nan 8.150 nan 0.000 0.444 80 L N -1.005 120.232 121.223 0.023 0.000 2.012 80 L HA -0.286 4.052 4.340 -0.004 0.000 0.210 80 L C 2.931 179.825 176.870 0.041 0.000 1.073 80 L CA 2.062 56.922 54.840 0.034 0.000 0.748 80 L CB -0.554 41.526 42.059 0.035 0.000 0.891 80 L HN 0.630 nan 8.230 nan 0.000 0.431 81 Q N -0.063 119.758 119.800 0.035 0.000 2.084 81 Q HA -0.214 4.123 4.340 -0.004 0.000 0.202 81 Q C 2.231 178.251 176.000 0.034 0.000 0.978 81 Q CA 1.865 57.690 55.803 0.036 0.000 0.844 81 Q CB -0.126 28.629 28.738 0.029 0.000 0.898 81 Q HN 0.481 nan 8.270 nan 0.000 0.426 82 A N 0.271 123.108 122.820 0.029 0.000 1.969 82 A HA 0.015 4.333 4.320 -0.004 0.000 0.218 82 A C 2.098 179.701 177.584 0.032 0.000 1.169 82 A CA 1.443 53.496 52.037 0.027 0.000 0.635 82 A CB -0.671 18.342 19.000 0.022 0.000 0.810 82 A HN 0.526 nan 8.150 nan 0.000 0.445 83 A N -1.805 121.037 122.820 0.036 0.000 2.251 83 A HA 0.431 4.748 4.320 -0.004 0.000 0.209 83 A C 1.695 179.312 177.584 0.055 0.000 1.187 83 A CA 1.071 53.134 52.037 0.043 0.000 0.823 83 A CB -0.884 18.141 19.000 0.042 0.000 0.846 83 A HN 1.834 nan 8.150 nan 0.000 0.486 84 G N -0.862 107.971 108.800 0.055 0.000 2.160 84 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.251 84 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.251 84 G C 0.167 175.120 174.900 0.090 0.000 1.008 84 G CA 0.225 45.365 45.100 0.066 0.000 0.724 84 G HN 0.770 nan 8.290 nan 0.000 0.514 85 V N 1.262 121.230 119.914 0.089 0.000 2.521 85 V HA 0.408 4.525 4.120 -0.004 0.000 0.286 85 V C 1.340 177.511 176.094 0.128 0.000 1.034 85 V CA -0.120 62.249 62.300 0.114 0.000 1.045 85 V CB 1.325 33.203 31.823 0.091 0.000 0.974 85 V HN 1.005 nan 8.190 nan 0.000 0.480 86 V N 4.649 124.667 119.914 0.174 0.000 2.649 86 V HA 0.725 4.842 4.120 -0.004 0.000 0.292 86 V C -0.206 176.055 176.094 0.278 0.000 1.055 86 V CA -0.285 62.122 62.300 0.178 0.000 1.023 86 V CB 1.411 33.304 31.823 0.117 0.000 0.992 86 V HN 0.498 nan 8.190 nan 0.000 0.480 87 V N 3.659 123.705 119.914 0.220 0.000 2.735 87 V HA 0.936 5.053 4.120 -0.004 0.000 0.310 87 V C 0.317 176.553 176.094 0.237 0.000 1.061 87 V CA 0.061 62.504 62.300 0.238 0.000 0.913 87 V CB 1.415 33.313 31.823 0.126 0.000 1.005 87 V HN 1.468 nan 8.190 nan 0.000 0.428 88 A N 3.405 126.412 122.820 0.312 0.000 2.469 88 A HA 0.973 5.290 4.320 -0.004 0.000 0.299 88 A C -0.606 177.087 177.584 0.182 0.000 1.098 88 A CA -0.626 51.554 52.037 0.240 0.000 0.737 88 A CB 1.869 21.050 19.000 0.302 0.000 1.312 88 A HN 0.962 nan 8.150 nan 0.000 0.414 89 N N -1.079 117.700 118.700 0.131 0.000 3.184 89 N HA 0.514 5.251 4.740 -0.004 0.000 0.353 89 N C -0.135 175.437 175.510 0.103 0.000 1.441 89 N CA 0.203 53.313 53.050 0.100 0.000 0.723 89 N CB 0.447 38.975 38.487 0.067 0.000 1.547 89 N HN 0.492 nan 8.380 nan 0.000 0.624 90 T N -3.168 111.434 114.554 0.080 0.000 3.355 90 T HA 0.339 4.686 4.350 -0.004 0.000 0.276 90 T C 0.034 174.770 174.700 0.060 0.000 1.003 90 T CA -0.551 61.596 62.100 0.078 0.000 0.943 90 T CB -1.316 67.600 68.868 0.080 0.000 1.158 90 T HN 0.621 nan 8.240 nan 0.000 0.513 91 S N 0.271 116.005 115.700 0.058 0.000 2.624 91 S HA 0.574 5.041 4.470 -0.004 0.000 0.263 91 S C 1.588 176.219 174.600 0.051 0.000 1.287 91 S CA 0.132 58.365 58.200 0.055 0.000 0.990 91 S CB 0.467 63.699 63.200 0.054 0.000 0.950 91 S HN 1.417 nan 8.310 nan 0.000 0.561 92 G N 0.124 108.958 108.800 0.057 0.000 2.179 92 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.260 92 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.260 92 G C 0.530 175.456 174.900 0.042 0.000 0.977 92 G CA 0.317 45.447 45.100 0.050 0.000 0.641 92 G HN 0.704 nan 8.290 nan 0.000 0.533 93 I N -0.342 120.247 120.570 0.032 0.000 2.142 93 I HA -0.140 4.028 4.170 -0.004 0.000 0.240 93 I C 2.395 178.495 176.117 -0.028 0.000 1.078 93 I CA 1.999 63.288 61.300 -0.019 0.000 1.343 93 I CB -0.471 37.487 38.000 -0.069 0.000 1.046 93 I HN 0.301 nan 8.210 nan 0.000 0.405 94 H N 0.465 119.554 119.070 0.033 0.000 2.293 94 H HA -0.116 4.438 4.556 -0.004 0.000 0.300 94 H C 2.356 177.699 175.328 0.025 0.000 1.082 94 H CA 1.682 57.748 56.048 0.031 0.000 1.308 94 H CB -0.159 29.623 29.762 0.034 0.000 1.375 94 H HN 0.346 nan 8.280 nan 0.000 0.495 95 A N 0.721 123.638 122.820 0.162 0.000 1.908 95 A HA -0.260 4.057 4.320 -0.004 0.000 0.218 95 A C 1.873 179.484 177.584 0.044 0.000 1.181 95 A CA 2.192 54.282 52.037 0.089 0.000 0.627 95 A CB -0.587 18.456 19.000 0.072 0.000 0.818 95 A HN 0.409 nan 8.150 nan 0.000 0.445 96 D N -0.312 120.104 120.400 0.026 0.000 2.116 96 D HA -0.073 4.564 4.640 -0.004 0.000 0.193 96 D C 2.252 178.551 176.300 -0.002 0.000 0.998 96 D CA 1.757 55.755 54.000 -0.003 0.000 0.836 96 D CB -0.232 40.562 40.800 -0.011 0.000 0.951 96 D HN 0.431 nan 8.370 nan 0.000 0.449 97 A N 0.125 122.953 122.820 0.013 0.000 1.877 97 A HA -0.149 4.168 4.320 -0.004 0.000 0.216 97 A C 2.298 179.892 177.584 0.018 0.000 1.186 97 A CA 1.094 53.139 52.037 0.014 0.000 0.620 97 A CB -0.777 18.238 19.000 0.024 0.000 0.822 97 A HN 0.251 nan 8.150 nan 0.000 0.443 98 I N -0.243 120.350 120.570 0.039 0.000 2.286 98 I HA -0.222 3.946 4.170 -0.004 0.000 0.248 98 I C 2.652 178.769 176.117 -0.000 0.000 1.115 98 I CA 1.349 62.667 61.300 0.029 0.000 1.392 98 I CB -0.250 37.779 38.000 0.048 0.000 1.065 98 I HN 0.220 nan 8.210 nan 0.000 0.418 99 S N 0.240 115.935 115.700 -0.009 0.000 2.368 99 S HA -0.190 4.277 4.470 -0.004 0.000 0.225 99 S C 1.877 176.447 174.600 -0.049 0.000 1.030 99 S CA 1.247 59.426 58.200 -0.036 0.000 0.999 99 S CB -0.261 62.908 63.200 -0.051 0.000 0.844 99 S HN 0.457 nan 8.310 nan 0.000 0.459 100 E N 1.069 121.244 120.200 -0.042 0.000 2.085 100 E HA -0.121 4.227 4.350 -0.004 0.000 0.194 100 E C 2.258 178.829 176.600 -0.049 0.000 0.994 100 E CA 1.324 57.695 56.400 -0.048 0.000 0.801 100 E CB -0.213 29.464 29.700 -0.039 0.000 0.743 100 E HN 0.355 nan 8.360 nan 0.000 0.453 101 S N 0.476 116.154 115.700 -0.036 0.000 2.370 101 S HA -0.145 4.323 4.470 -0.004 0.000 0.226 101 S C 2.215 176.785 174.600 -0.051 0.000 1.033 101 S CA 1.054 59.232 58.200 -0.038 0.000 1.011 101 S CB -0.176 63.010 63.200 -0.023 0.000 0.852 101 S HN 0.076 nan 8.310 nan 0.000 0.457 102 V N 2.114 121.996 119.914 -0.053 0.000 2.307 102 V HA -0.134 3.983 4.120 -0.004 0.000 0.245 102 V C 2.162 178.199 176.094 -0.094 0.000 1.045 102 V CA 1.437 63.697 62.300 -0.067 0.000 1.024 102 V CB -0.782 31.005 31.823 -0.060 0.000 0.651 102 V HN 0.422 nan 8.190 nan 0.000 0.449 103 L N 0.255 121.419 121.223 -0.100 0.000 2.079 103 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 103 L C 2.731 179.539 176.870 -0.103 0.000 1.081 103 L CA 1.584 56.351 54.840 -0.121 0.000 0.752 103 L CB -0.841 41.154 42.059 -0.106 0.000 0.896 103 L HN 0.371 nan 8.230 nan 0.000 0.433 104 A N 0.058 122.830 122.820 -0.080 0.000 1.902 104 A HA -0.137 4.180 4.320 -0.004 0.000 0.217 104 A C 2.560 180.111 177.584 -0.055 0.000 1.181 104 A CA 1.665 53.661 52.037 -0.069 0.000 0.623 104 A CB -0.659 18.303 19.000 -0.064 0.000 0.818 104 A HN 0.391 nan 8.150 nan 0.000 0.443 105 A N -0.518 122.268 122.820 -0.056 0.000 1.902 105 A HA -0.115 4.202 4.320 -0.004 0.000 0.217 105 A C 2.290 179.863 177.584 -0.018 0.000 1.181 105 A CA 1.852 53.864 52.037 -0.041 0.000 0.623 105 A CB -0.516 18.456 19.000 -0.047 0.000 0.818 105 A HN 0.534 nan 8.150 nan 0.000 0.443 106 M N -0.950 118.614 119.600 -0.060 0.000 2.123 106 M HA -0.027 4.450 4.480 -0.004 0.000 0.263 106 M C 2.193 178.479 176.300 -0.024 0.000 1.069 106 M CA 1.259 56.508 55.300 -0.084 0.000 1.133 106 M CB -0.470 31.868 32.600 -0.437 0.000 1.356 106 M HN 0.346 nan 8.290 nan 0.000 0.415 107 L N 0.000 121.193 121.223 -0.051 0.000 2.046 107 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 107 L C 2.835 179.752 176.870 0.079 0.000 1.077 107 L CA 1.583 56.425 54.840 0.004 0.000 0.747 107 L CB -0.683 41.358 42.059 -0.030 0.000 0.896 107 L HN 0.410 nan 8.230 nan 0.000 0.432 108 S N -1.138 114.602 115.700 0.067 0.000 2.402 108 S HA -0.120 4.347 4.470 -0.004 0.000 0.229 108 S C 1.877 176.599 174.600 0.203 0.000 1.021 108 S CA 1.054 59.346 58.200 0.153 0.000 0.974 108 S CB -0.649 62.613 63.200 0.103 0.000 0.800 108 S HN 0.157 nan 8.310 nan 0.000 0.484 109 V N 2.402 122.403 119.914 0.146 0.000 2.229 109 V HA -0.122 3.995 4.120 -0.004 0.000 0.243 109 V C 2.851 179.038 176.094 0.155 0.000 1.042 109 V CA 1.711 64.105 62.300 0.156 0.000 1.000 109 V CB -0.768 31.131 31.823 0.128 0.000 0.637 109 V HN 0.638 nan 8.190 nan 0.000 0.446 110 V N -1.044 118.968 119.914 0.163 0.000 2.667 110 V HA -0.057 4.060 4.120 -0.004 0.000 0.252 110 V C 2.183 178.343 176.094 0.110 0.000 1.065 110 V CA 1.415 63.804 62.300 0.147 0.000 1.083 110 V CB -0.834 31.106 31.823 0.195 0.000 0.692 110 V HN 0.395 nan 8.190 nan 0.000 0.468 111 R N 1.277 121.854 120.500 0.129 0.000 2.310 111 R HA 0.312 4.649 4.340 -0.004 0.000 0.202 111 R C 1.781 178.120 176.300 0.066 0.000 0.933 111 R CA 0.573 56.747 56.100 0.123 0.000 1.054 111 R CB -0.493 29.924 30.300 0.194 0.000 0.985 111 R HN 0.905 nan 8.270 nan 0.000 0.489 112 G N 0.331 109.173 108.800 0.070 0.000 2.141 112 G HA2 -0.344 3.613 3.960 -0.004 0.000 0.242 112 G HA3 -0.344 3.613 3.960 -0.004 0.000 0.242 112 G C 0.585 175.435 174.900 -0.083 0.000 0.982 112 G CA 0.226 45.312 45.100 -0.023 0.000 0.662 112 G HN 0.351 nan 8.290 nan 0.000 0.527 113 Y N -0.598 119.750 120.300 0.080 0.000 2.200 113 Y HA -0.023 4.525 4.550 -0.004 0.000 0.290 113 Y C 2.663 178.662 175.900 0.165 0.000 1.137 113 Y CA 2.201 60.363 58.100 0.104 0.000 1.163 113 Y CB -0.352 38.155 38.460 0.078 0.000 0.988 113 Y HN 0.547 nan 8.280 nan 0.000 0.518 114 H N -0.390 118.797 119.070 0.196 0.000 2.299 114 H HA -0.112 4.442 4.556 -0.004 0.000 0.302 114 H C 2.208 177.627 175.328 0.152 0.000 1.078 114 H CA 1.632 57.785 56.048 0.175 0.000 1.323 114 H CB -0.388 29.447 29.762 0.122 0.000 1.381 114 H HN 0.218 nan 8.280 nan 0.000 0.498 115 A N 1.028 123.854 122.820 0.011 0.000 1.908 115 A HA -0.126 4.191 4.320 -0.004 0.000 0.218 115 A C 2.642 180.170 177.584 -0.093 0.000 1.181 115 A CA 1.987 53.975 52.037 -0.082 0.000 0.627 115 A CB -1.458 17.526 19.000 -0.026 0.000 0.818 115 A HN 0.644 nan 8.150 nan 0.000 0.445 116 A N -1.458 121.317 122.820 -0.075 0.000 1.940 116 A HA -0.218 4.099 4.320 -0.004 0.000 0.219 116 A C 2.119 179.689 177.584 -0.023 0.000 1.176 116 A CA 1.407 53.384 52.037 -0.100 0.000 0.631 116 A CB -0.893 17.995 19.000 -0.187 0.000 0.814 116 A HN 0.854 nan 8.150 nan 0.000 0.446 117 W N 0.588 121.831 121.300 -0.095 0.000 2.381 117 W HA -0.144 4.513 4.660 -0.004 0.000 0.301 117 W C 1.701 178.165 176.519 -0.092 0.000 1.205 117 W CA 1.585 58.894 57.345 -0.060 0.000 1.285 117 W CB -0.252 29.202 29.460 -0.011 0.000 1.133 117 W HN 0.321 nan 8.180 nan 0.000 0.521 118 L N 0.638 121.775 121.223 -0.142 0.000 2.083 118 L HA -0.291 4.046 4.340 -0.004 0.000 0.209 118 L C 2.261 179.001 176.870 -0.217 0.000 1.083 118 L CA 1.834 56.559 54.840 -0.192 0.000 0.752 118 L CB -1.221 40.735 42.059 -0.172 0.000 0.899 118 L HN 0.057 nan 8.230 nan 0.000 0.433 119 N N 0.348 118.932 118.700 -0.194 0.000 2.084 119 N HA -0.275 4.463 4.740 -0.004 0.000 0.190 119 N C 1.928 177.304 175.510 -0.223 0.000 1.030 119 N CA 1.552 54.500 53.050 -0.171 0.000 0.849 119 N CB -0.089 38.314 38.487 -0.141 0.000 1.012 119 N HN 0.301 nan 8.380 nan 0.000 0.423 120 Q N -0.540 119.060 119.800 -0.334 0.000 2.170 120 Q HA -0.037 4.301 4.340 -0.004 0.000 0.203 120 Q C 1.004 176.697 176.000 -0.512 0.000 0.976 120 Q CA 1.028 56.570 55.803 -0.435 0.000 0.858 120 Q CB 0.123 28.501 28.738 -0.600 0.000 0.907 120 Q HN 0.171 nan 8.270 nan 0.000 0.433 121 R N -0.135 120.003 120.500 -0.602 0.000 2.356 121 R HA 0.217 4.555 4.340 -0.004 0.000 0.234 121 R C 0.371 176.540 176.300 -0.219 0.000 0.929 121 R CA 0.647 56.502 56.100 -0.409 0.000 1.084 121 R CB 0.876 30.938 30.300 -0.398 0.000 1.105 121 R HN 0.372 nan 8.270 nan 0.000 0.515 122 G N -1.065 107.619 108.800 -0.195 0.000 3.377 122 G HA2 0.319 4.277 3.960 -0.004 0.000 0.182 122 G HA3 0.319 4.277 3.960 -0.004 0.000 0.182 122 G C 0.558 175.405 174.900 -0.089 0.000 1.166 122 G CA 0.268 45.298 45.100 -0.117 0.000 0.771 122 G HN 0.058 nan 8.290 nan 0.000 0.701 123 A N -0.588 122.191 122.820 -0.068 0.000 2.121 123 A HA 0.187 4.504 4.320 -0.004 0.000 0.218 123 A C 1.417 178.980 177.584 -0.034 0.000 1.154 123 A CA 1.340 53.351 52.037 -0.043 0.000 0.679 123 A CB -0.512 18.471 19.000 -0.029 0.000 0.795 123 A HN 0.685 nan 8.150 nan 0.000 0.458 124 R N -1.055 119.415 120.500 -0.050 0.000 3.333 124 R HA -0.132 4.205 4.340 -0.004 0.000 0.256 124 R C -0.648 175.682 176.300 0.050 0.000 1.010 124 R CA 0.664 56.755 56.100 -0.014 0.000 0.680 124 R CB -1.703 28.590 30.300 -0.011 0.000 1.102 124 R HN 0.576 nan 8.270 nan 0.000 0.440 125 Q N -0.302 119.519 119.800 0.035 0.000 2.396 125 Q HA 0.058 4.395 4.340 -0.004 0.000 0.221 125 Q C 0.548 176.648 176.000 0.166 0.000 1.025 125 Q CA 0.050 55.903 55.803 0.083 0.000 0.946 125 Q CB 0.380 29.138 28.738 0.033 0.000 1.224 125 Q HN 0.491 nan 8.270 nan 0.000 0.539 126 W N 0.785 122.062 121.300 -0.038 0.000 2.676 126 W HA 0.481 5.138 4.660 -0.004 0.000 0.430 126 W C -0.936 175.563 176.519 -0.033 0.000 0.690 126 W CA -0.036 57.289 57.345 -0.035 0.000 2.297 126 W CB 0.205 29.649 29.460 -0.027 0.000 1.361 126 W HN 0.547 nan 8.180 nan 0.000 0.800 127 A N 0.996 123.747 122.820 -0.115 0.000 2.567 127 A HA 0.571 4.888 4.320 -0.004 0.000 0.291 127 A C -1.997 175.508 177.584 -0.132 0.000 1.048 127 A CA -0.720 51.229 52.037 -0.147 0.000 0.661 127 A CB 1.058 20.029 19.000 -0.048 0.000 1.288 127 A HN 0.159 nan 8.150 nan 0.000 0.424 128 L N 0.964 122.109 121.223 -0.129 0.000 2.330 128 L HA 0.543 4.880 4.340 -0.004 0.000 0.271 128 L C -1.535 175.296 176.870 -0.065 0.000 1.013 128 L CA -1.909 52.869 54.840 -0.103 0.000 0.816 128 L CB 1.922 43.910 42.059 -0.118 0.000 1.287 128 L HN 0.609 nan 8.230 nan 0.000 0.435 129 P HA 0.055 nan 4.420 nan 0.000 0.263 129 P C -0.711 176.572 177.300 -0.027 0.000 1.386 129 P CA 0.228 63.308 63.100 -0.033 0.000 0.797 129 P CB -0.106 31.579 31.700 -0.026 0.000 1.381 130 M N -3.939 115.642 119.600 -0.033 0.000 2.618 130 M HA 0.585 5.063 4.480 -0.004 0.000 0.281 130 M C -0.866 175.418 176.300 -0.026 0.000 1.267 130 M CA -0.664 54.623 55.300 -0.021 0.000 0.845 130 M CB 0.841 33.436 32.600 -0.007 0.000 1.732 130 M HN -0.470 nan 8.290 nan 0.000 0.461 131 T N 1.614 116.158 114.554 -0.017 0.000 2.767 131 T HA 0.603 4.951 4.350 -0.004 0.000 0.284 131 T C -0.034 174.664 174.700 -0.003 0.000 0.973 131 T CA -0.506 61.585 62.100 -0.015 0.000 0.996 131 T CB 0.667 69.528 68.868 -0.011 0.000 0.927 131 T HN 0.901 nan 8.240 nan 0.000 0.456 132 T N 1.303 115.853 114.554 -0.007 0.000 2.802 132 T HA 0.539 4.886 4.350 -0.004 0.000 0.305 132 T C 0.403 175.119 174.700 0.026 0.000 1.053 132 T CA -0.821 61.285 62.100 0.011 0.000 1.058 132 T CB 0.574 69.441 68.868 -0.001 0.000 0.988 132 T HN 0.676 nan 8.240 nan 0.000 0.539 133 S N -0.423 115.307 115.700 0.050 0.000 2.705 133 S HA 0.767 5.234 4.470 -0.004 0.000 0.280 133 S C -0.533 174.112 174.600 0.076 0.000 1.174 133 S CA -0.813 57.422 58.200 0.059 0.000 0.823 133 S CB 1.353 64.594 63.200 0.069 0.000 1.162 133 S HN 1.231 nan 8.310 nan 0.000 0.487 134 T N -0.912 113.688 114.554 0.076 0.000 2.940 134 T HA 0.602 4.949 4.350 -0.004 0.000 0.288 134 T C 1.177 175.930 174.700 0.088 0.000 1.033 134 T CA -1.087 61.054 62.100 0.068 0.000 1.033 134 T CB 0.782 69.676 68.868 0.044 0.000 1.079 134 T HN 0.527 nan 8.240 nan 0.000 0.496 135 L N 0.439 121.689 121.223 0.046 0.000 2.083 135 L HA 0.014 4.352 4.340 -0.004 0.000 0.209 135 L C 2.050 178.945 176.870 0.040 0.000 1.083 135 L CA 0.938 55.787 54.840 0.015 0.000 0.752 135 L CB -0.703 41.304 42.059 -0.087 0.000 0.899 135 L HN 0.825 nan 8.230 nan 0.000 0.433 136 T N -0.104 114.468 114.554 0.030 0.000 2.866 136 T HA 0.233 4.580 4.350 -0.004 0.000 0.293 136 T C 1.105 175.833 174.700 0.048 0.000 1.005 136 T CA 1.033 63.152 62.100 0.032 0.000 1.162 136 T CB 0.496 69.377 68.868 0.022 0.000 0.968 136 T HN 0.675 nan 8.240 nan 0.000 0.530 137 G N 3.712 112.541 108.800 0.049 0.000 2.195 137 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.246 137 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.246 137 G C 0.111 175.054 174.900 0.072 0.000 0.984 137 G CA 0.336 45.463 45.100 0.046 0.000 0.633 137 G HN 0.783 nan 8.290 nan 0.000 0.525 138 Q N -0.088 119.782 119.800 0.116 0.000 2.180 138 Q HA 0.578 4.916 4.340 -0.004 0.000 0.241 138 Q C -0.307 175.814 176.000 0.201 0.000 0.970 138 Q CA -0.687 55.222 55.803 0.176 0.000 0.919 138 Q CB 0.863 29.785 28.738 0.306 0.000 1.222 138 Q HN 0.345 nan 8.270 nan 0.000 0.482 139 Q N 1.410 121.345 119.800 0.225 0.000 2.290 139 Q HA 0.386 4.724 4.340 -0.004 0.000 0.259 139 Q C -1.116 175.057 176.000 0.288 0.000 0.941 139 Q CA -0.658 55.286 55.803 0.234 0.000 0.912 139 Q CB 1.539 30.392 28.738 0.192 0.000 1.244 139 Q HN 0.339 nan 8.270 nan 0.000 0.441 140 L N 4.099 125.461 121.223 0.232 0.000 2.305 140 L HA 0.404 4.741 4.340 -0.004 0.000 0.284 140 L C -1.446 175.535 176.870 0.186 0.000 1.013 140 L CA -0.768 54.205 54.840 0.222 0.000 0.819 140 L CB 1.215 43.342 42.059 0.112 0.000 1.227 140 L HN 0.501 nan 8.230 nan 0.000 0.417 141 L N 6.976 128.324 121.223 0.208 0.000 2.265 141 L HA 0.610 4.947 4.340 -0.004 0.000 0.289 141 L C -0.955 176.047 176.870 0.221 0.000 1.033 141 L CA 0.060 55.007 54.840 0.178 0.000 0.814 141 L CB 0.751 42.918 42.059 0.180 0.000 1.203 141 L HN 0.559 nan 8.230 nan 0.000 0.423 142 I N 5.457 126.145 120.570 0.198 0.000 2.378 142 I HA 0.272 4.439 4.170 -0.004 0.000 0.291 142 I C -1.002 175.197 176.117 0.137 0.000 0.992 142 I CA -0.620 60.831 61.300 0.251 0.000 1.154 142 I CB 1.180 39.376 38.000 0.327 0.000 1.315 142 I HN 0.477 nan 8.210 nan 0.000 0.448 143 Y N 4.185 124.569 120.300 0.139 0.000 2.425 143 Y HA 0.544 5.091 4.550 -0.004 0.000 0.347 143 Y C 0.914 176.881 175.900 0.113 0.000 0.976 143 Y CA -0.253 57.919 58.100 0.120 0.000 1.190 143 Y CB 1.346 40.001 38.460 0.326 0.000 1.136 143 Y HN 0.794 nan 8.280 nan 0.000 0.517 144 G N 1.469 110.336 108.800 0.112 0.000 3.353 144 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.682 144 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.682 144 G C -0.009 174.931 174.900 0.067 0.000 1.192 144 G CA -0.405 44.766 45.100 0.118 0.000 1.111 144 G HN 0.781 nan 8.290 nan 0.000 0.493 145 T N 0.270 114.802 114.554 -0.038 0.000 3.248 145 T HA 0.604 4.951 4.350 -0.004 0.000 0.271 145 T C 1.467 176.240 174.700 0.122 0.000 1.005 145 T CA 0.933 63.005 62.100 -0.048 0.000 0.902 145 T CB 0.728 69.283 68.868 -0.522 0.000 1.102 145 T HN 1.603 nan 8.240 nan 0.000 0.548 146 G N 0.675 109.554 108.800 0.132 0.000 2.479 146 G HA2 0.155 4.112 3.960 -0.004 0.000 0.275 146 G HA3 0.155 4.112 3.960 -0.004 0.000 0.275 146 G C 0.743 175.731 174.900 0.146 0.000 1.421 146 G CA -0.254 44.925 45.100 0.130 0.000 1.059 146 G HN 0.368 nan 8.290 nan 0.000 0.535 147 Q N -1.291 118.577 119.800 0.114 0.000 2.061 147 Q HA -0.138 4.199 4.340 -0.004 0.000 0.204 147 Q C 2.643 178.703 176.000 0.099 0.000 0.984 147 Q CA 1.443 57.308 55.803 0.105 0.000 0.846 147 Q CB -0.203 28.585 28.738 0.083 0.000 0.902 147 Q HN 0.610 nan 8.270 nan 0.000 0.421 148 I N 0.056 120.683 120.570 0.095 0.000 2.127 148 I HA -0.239 3.928 4.170 -0.004 0.000 0.241 148 I C 2.393 178.562 176.117 0.088 0.000 1.075 148 I CA 1.278 62.626 61.300 0.080 0.000 1.334 148 I CB -0.702 37.344 38.000 0.077 0.000 1.040 148 I HN 0.346 nan 8.210 nan 0.000 0.405 149 G N -0.252 108.640 108.800 0.155 0.000 2.469 149 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.220 149 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.220 149 G C 1.590 176.573 174.900 0.138 0.000 1.136 149 G CA 0.664 45.915 45.100 0.252 0.000 0.759 149 G HN 0.435 nan 8.290 nan 0.000 0.562 150 Q N 0.214 120.112 119.800 0.164 0.000 2.137 150 Q HA -0.034 4.304 4.340 -0.004 0.000 0.198 150 Q C 2.982 178.935 176.000 -0.079 0.000 0.960 150 Q CA 1.380 57.222 55.803 0.065 0.000 0.847 150 Q CB -0.060 28.810 28.738 0.220 0.000 0.915 150 Q HN 0.639 nan 8.270 nan 0.000 0.448 151 S N 0.501 116.172 115.700 -0.048 0.000 2.387 151 S HA -0.113 4.355 4.470 -0.004 0.000 0.226 151 S C 1.926 176.431 174.600 -0.157 0.000 1.026 151 S CA 0.562 58.693 58.200 -0.114 0.000 0.972 151 S CB -0.246 62.925 63.200 -0.049 0.000 0.814 151 S HN 0.286 nan 8.310 nan 0.000 0.477 152 L N 2.558 123.708 121.223 -0.123 0.000 1.994 152 L HA 0.147 4.484 4.340 -0.004 0.000 0.208 152 L C 2.757 179.491 176.870 -0.227 0.000 1.071 152 L CA 1.922 56.679 54.840 -0.138 0.000 0.745 152 L CB -1.567 40.446 42.059 -0.078 0.000 0.892 152 L HN 0.362 nan 8.230 nan 0.000 0.431 153 A N -0.265 122.333 122.820 -0.369 0.000 1.903 153 A HA -0.264 4.053 4.320 -0.004 0.000 0.219 153 A C 2.479 179.835 177.584 -0.379 0.000 1.191 153 A CA 2.615 54.333 52.037 -0.532 0.000 0.638 153 A CB -1.409 16.904 19.000 -1.146 0.000 0.823 153 A HN 0.655 nan 8.150 nan 0.000 0.451 154 A N -0.538 122.033 122.820 -0.415 0.000 1.877 154 A HA -0.186 4.131 4.320 -0.004 0.000 0.216 154 A C 2.138 179.548 177.584 -0.291 0.000 1.186 154 A CA 1.939 53.674 52.037 -0.502 0.000 0.620 154 A CB -0.443 18.037 19.000 -0.866 0.000 0.822 154 A HN 0.586 nan 8.150 nan 0.000 0.443 155 K N -0.413 119.845 120.400 -0.235 0.000 2.062 155 K HA 0.044 4.361 4.320 -0.004 0.000 0.205 155 K C 2.346 178.869 176.600 -0.129 0.000 1.051 155 K CA 0.986 57.178 56.287 -0.160 0.000 0.941 155 K CB -0.305 32.114 32.500 -0.135 0.000 0.719 155 K HN 0.422 nan 8.250 nan 0.000 0.440 156 A N 1.080 123.817 122.820 -0.138 0.000 1.877 156 A HA -0.206 4.112 4.320 -0.004 0.000 0.216 156 A C 2.251 179.802 177.584 -0.056 0.000 1.186 156 A CA 2.109 54.082 52.037 -0.106 0.000 0.620 156 A CB -0.837 18.094 19.000 -0.116 0.000 0.822 156 A HN 0.286 nan 8.150 nan 0.000 0.443 157 S N -0.170 115.492 115.700 -0.063 0.000 2.359 157 S HA -0.096 4.371 4.470 -0.004 0.000 0.224 157 S C 2.182 176.790 174.600 0.014 0.000 1.035 157 S CA 1.764 59.976 58.200 0.020 0.000 1.018 157 S CB -0.568 62.581 63.200 -0.085 0.000 0.876 157 S HN 0.926 nan 8.310 nan 0.000 0.448 158 A N 0.915 123.710 122.820 -0.041 0.000 2.024 158 A HA 0.075 4.392 4.320 -0.004 0.000 0.220 158 A C 1.994 179.565 177.584 -0.021 0.000 1.164 158 A CA 1.273 53.291 52.037 -0.032 0.000 0.643 158 A CB -0.657 18.307 19.000 -0.060 0.000 0.806 158 A HN 0.608 nan 8.150 nan 0.000 0.451 159 L N -1.207 119.999 121.223 -0.029 0.000 2.627 159 L HA 0.200 4.537 4.340 -0.004 0.000 0.233 159 L C 1.606 178.476 176.870 -0.001 0.000 1.144 159 L CA 0.504 55.330 54.840 -0.024 0.000 0.892 159 L CB -0.167 41.864 42.059 -0.047 0.000 1.039 159 L HN 0.575 nan 8.230 nan 0.000 0.442 160 G N -0.452 108.361 108.800 0.021 0.000 2.157 160 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.248 160 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.248 160 G C 0.324 175.257 174.900 0.055 0.000 0.979 160 G CA -0.201 44.923 45.100 0.040 0.000 0.650 160 G HN 0.238 nan 8.290 nan 0.000 0.529 161 M N 0.213 119.847 119.600 0.057 0.000 2.242 161 M HA 0.363 4.840 4.480 -0.004 0.000 0.344 161 M C 0.520 176.897 176.300 0.128 0.000 1.140 161 M CA -0.448 54.899 55.300 0.078 0.000 1.160 161 M CB 0.621 33.242 32.600 0.034 0.000 1.491 161 M HN 0.298 nan 8.290 nan 0.000 0.459 162 H N 1.557 120.627 119.070 -0.001 0.000 2.668 162 H HA 0.460 5.013 4.556 -0.004 0.000 0.303 162 H C -1.484 173.915 175.328 0.118 0.000 1.074 162 H CA -0.293 55.696 56.048 -0.099 0.000 1.406 162 H CB 0.575 30.241 29.762 -0.160 0.000 1.442 162 H HN 0.375 nan 8.280 nan 0.000 0.482 163 V N 7.918 127.799 119.914 -0.054 0.000 2.409 163 V HA 0.294 4.412 4.120 -0.004 0.000 0.291 163 V C 0.037 176.166 176.094 0.057 0.000 1.020 163 V CA -0.681 61.648 62.300 0.047 0.000 0.848 163 V CB 1.072 32.885 31.823 -0.016 0.000 0.990 163 V HN 0.690 nan 8.190 nan 0.000 0.430 164 I N 3.642 124.283 120.570 0.120 0.000 2.474 164 I HA 0.743 4.910 4.170 -0.004 0.000 0.294 164 I C 0.610 176.809 176.117 0.137 0.000 1.005 164 I CA -0.407 60.964 61.300 0.118 0.000 1.113 164 I CB 2.169 40.198 38.000 0.048 0.000 1.289 164 I HN 0.720 nan 8.210 nan 0.000 0.436 165 G N 4.654 113.381 108.800 -0.121 0.000 2.448 165 G HA2 0.648 4.605 3.960 -0.004 0.000 0.324 165 G HA3 0.648 4.605 3.960 -0.004 0.000 0.324 165 G C -1.144 173.403 174.900 -0.589 0.000 1.203 165 G CA -0.427 44.351 45.100 -0.535 0.000 0.954 165 G HN 0.322 nan 8.290 nan 0.000 0.480 166 V N 2.355 121.900 119.914 -0.615 0.000 2.417 166 V HA 0.503 4.620 4.120 -0.004 0.000 0.291 166 V C -0.415 175.201 176.094 -0.797 0.000 1.024 166 V CA -0.892 60.950 62.300 -0.764 0.000 0.861 166 V CB 0.927 32.110 31.823 -1.066 0.000 0.985 166 V HN 0.981 nan 8.190 nan 0.000 0.436 167 N N 1.778 119.983 118.700 -0.826 0.000 3.229 167 N HA 0.377 5.114 4.740 -0.004 0.000 0.315 167 N C 0.907 176.132 175.510 -0.475 0.000 1.520 167 N CA -0.139 52.527 53.050 -0.639 0.000 0.769 167 N CB 0.654 38.812 38.487 -0.547 0.000 1.766 167 N HN 0.407 nan 8.380 nan 0.000 0.618 168 T N -3.537 111.052 114.554 0.058 0.000 2.708 168 T HA -0.136 4.211 4.350 -0.004 0.000 0.266 168 T C 1.376 176.171 174.700 0.158 0.000 1.037 168 T CA 2.220 64.507 62.100 0.312 0.000 1.146 168 T CB -1.096 67.953 68.868 0.302 0.000 0.865 168 T HN 0.807 nan 8.240 nan 0.000 0.435 169 T N -2.483 112.150 114.554 0.132 0.000 3.085 169 T HA 0.538 4.885 4.350 -0.004 0.000 0.264 169 T C 1.549 176.257 174.700 0.014 0.000 1.019 169 T CA 0.385 62.549 62.100 0.106 0.000 0.910 169 T CB -0.064 68.898 68.868 0.156 0.000 1.059 169 T HN 0.982 nan 8.240 nan 0.000 0.542 170 G N 3.288 111.995 108.800 -0.156 0.000 2.179 170 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.257 170 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.257 170 G C 0.076 174.862 174.900 -0.190 0.000 1.010 170 G CA 0.244 45.204 45.100 -0.232 0.000 0.736 170 G HN 1.113 nan 8.290 nan 0.000 0.513 171 H N -0.755 118.256 119.070 -0.099 0.000 2.730 171 H HA 0.443 4.996 4.556 -0.005 0.000 0.376 171 H C -2.415 172.854 175.328 -0.099 0.000 1.299 171 H CA -1.155 54.847 56.048 -0.077 0.000 1.447 171 H CB -0.001 29.727 29.762 -0.057 0.000 1.493 171 H HN 0.177 nan 8.280 nan 0.000 0.619 172 P HA 0.338 nan 4.420 nan 0.000 0.272 172 P C -1.048 176.268 177.300 0.028 0.000 1.230 172 P CA -0.136 62.963 63.100 -0.000 0.000 0.788 172 P CB 0.810 32.527 31.700 0.028 0.000 0.949 173 A N 1.002 123.824 122.820 0.003 0.000 2.549 173 A HA 0.458 4.775 4.320 -0.004 0.000 0.297 173 A C -1.105 176.576 177.584 0.162 0.000 1.061 173 A CA -0.613 51.476 52.037 0.087 0.000 0.690 173 A CB 0.702 19.714 19.000 0.020 0.000 1.287 173 A HN 0.385 nan 8.150 nan 0.000 0.402 174 D N 1.904 122.357 120.400 0.088 0.000 2.493 174 D HA 0.269 4.906 4.640 -0.004 0.000 0.240 174 D C 0.739 176.976 176.300 -0.104 0.000 1.142 174 D CA 1.479 55.402 54.000 -0.129 0.000 0.872 174 D CB -0.023 40.657 40.800 -0.200 0.000 1.173 174 D HN 0.624 nan 8.370 nan 0.000 0.467 175 H N -0.034 119.000 119.070 -0.060 0.000 4.339 175 H HA -0.236 4.318 4.556 -0.004 0.000 0.128 175 H C 0.126 175.237 175.328 -0.362 0.000 0.719 175 H CA 0.682 56.596 56.048 -0.223 0.000 1.252 175 H CB -1.771 27.829 29.762 -0.269 0.000 0.741 175 H HN 0.353 nan 8.280 nan 0.000 0.528 176 F N 3.092 122.972 119.950 -0.117 0.000 2.456 176 F HA 0.105 4.630 4.527 -0.004 0.000 0.358 176 F C 2.216 177.883 175.800 -0.222 0.000 1.095 176 F CA 0.119 58.020 58.000 -0.166 0.000 1.216 176 F CB 0.534 39.470 39.000 -0.108 0.000 1.125 176 F HN 0.078 nan 8.300 nan 0.000 0.549 177 H N 1.772 120.850 119.070 0.013 0.000 2.423 177 H HA 0.034 4.588 4.556 -0.004 0.000 0.297 177 H C -0.164 175.175 175.328 0.017 0.000 1.075 177 H CA 1.113 57.145 56.048 -0.027 0.000 1.342 177 H CB 0.313 29.965 29.762 -0.183 0.000 1.395 177 H HN 0.604 nan 8.280 nan 0.000 0.530 178 E N 0.281 120.560 120.200 0.131 0.000 2.390 178 E HA 0.320 4.668 4.350 -0.004 0.000 0.277 178 E C -0.754 175.830 176.600 -0.026 0.000 0.939 178 E CA -0.639 55.798 56.400 0.063 0.000 0.769 178 E CB 2.529 32.278 29.700 0.083 0.000 1.251 178 E HN 0.093 nan 8.360 nan 0.000 0.450 179 T N -1.876 112.606 114.554 -0.119 0.000 2.907 179 T HA 0.763 5.110 4.350 -0.004 0.000 0.292 179 T C -0.273 174.285 174.700 -0.236 0.000 1.043 179 T CA -0.840 61.095 62.100 -0.274 0.000 1.003 179 T CB 1.417 70.049 68.868 -0.393 0.000 1.084 179 T HN 0.439 nan 8.240 nan 0.000 0.483 180 V N -1.351 118.379 119.914 -0.307 0.000 3.040 180 V HA 0.991 5.108 4.120 -0.004 0.000 0.312 180 V C 0.083 175.977 176.094 -0.333 0.000 1.115 180 V CA -1.413 60.735 62.300 -0.253 0.000 0.998 180 V CB 1.141 32.843 31.823 -0.202 0.000 1.042 180 V HN 1.437 nan 8.190 nan 0.000 0.433 181 A N 1.376 124.060 122.820 -0.226 0.000 2.351 181 A HA 0.673 4.990 4.320 -0.004 0.000 0.257 181 A C 0.468 177.940 177.584 -0.186 0.000 1.087 181 A CA -0.279 51.639 52.037 -0.198 0.000 0.798 181 A CB -0.166 18.804 19.000 -0.050 0.000 1.033 181 A HN 0.926 nan 8.150 nan 0.000 0.488 182 F N 0.782 120.696 119.950 -0.060 0.000 2.184 182 F HA -0.243 4.282 4.527 -0.003 0.000 0.301 182 F C 2.722 178.511 175.800 -0.018 0.000 1.076 182 F CA 2.357 60.342 58.000 -0.025 0.000 1.295 182 F CB -0.669 38.337 39.000 0.010 0.000 1.026 182 F HN 0.643 nan 8.300 nan 0.000 0.494 183 T N -3.264 111.379 114.554 0.148 0.000 3.113 183 T HA 0.337 4.684 4.350 -0.004 0.000 0.256 183 T C 1.203 175.926 174.700 0.040 0.000 1.131 183 T CA 0.508 62.658 62.100 0.085 0.000 1.074 183 T CB -0.088 68.819 68.868 0.065 0.000 0.944 183 T HN 0.192 nan 8.240 nan 0.000 0.516 184 A N 1.549 124.375 122.820 0.010 0.000 2.793 184 A HA 0.492 4.810 4.320 -0.004 0.000 0.301 184 A C 1.621 179.185 177.584 -0.032 0.000 1.172 184 A CA -0.018 52.009 52.037 -0.016 0.000 0.973 184 A CB -0.395 18.585 19.000 -0.034 0.000 1.164 184 A HN 0.497 nan 8.150 nan 0.000 0.542 185 T N -4.510 110.037 114.554 -0.012 0.000 3.040 185 T HA 0.338 4.685 4.350 -0.004 0.000 0.250 185 T C 1.717 176.431 174.700 0.024 0.000 1.058 185 T CA 0.887 62.977 62.100 -0.017 0.000 0.988 185 T CB 0.193 69.067 68.868 0.009 0.000 0.993 185 T HN 0.443 nan 8.240 nan 0.000 0.519 186 A N 2.694 125.531 122.820 0.028 0.000 1.917 186 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 186 A C 2.163 179.769 177.584 0.037 0.000 1.182 186 A CA 1.888 53.947 52.037 0.037 0.000 0.633 186 A CB -0.738 18.279 19.000 0.028 0.000 0.819 186 A HN 0.474 nan 8.150 nan 0.000 0.448 187 D N -0.250 120.165 120.400 0.025 0.000 2.123 187 D HA 0.005 4.642 4.640 -0.004 0.000 0.200 187 D C 2.306 178.628 176.300 0.037 0.000 0.976 187 D CA 1.404 55.419 54.000 0.026 0.000 0.831 187 D CB -0.411 40.399 40.800 0.017 0.000 0.974 187 D HN 0.422 nan 8.370 nan 0.000 0.469 188 A N 0.987 123.827 122.820 0.034 0.000 1.902 188 A HA -0.126 4.191 4.320 -0.004 0.000 0.217 188 A C 2.404 180.035 177.584 0.078 0.000 1.181 188 A CA 0.897 52.962 52.037 0.048 0.000 0.623 188 A CB -0.828 18.178 19.000 0.010 0.000 0.818 188 A HN 0.185 nan 8.150 nan 0.000 0.443 189 L N -0.789 120.488 121.223 0.090 0.000 2.131 189 L HA -0.208 4.130 4.340 -0.004 0.000 0.210 189 L C 3.019 179.948 176.870 0.098 0.000 1.092 189 L CA 1.039 55.954 54.840 0.125 0.000 0.759 189 L CB -0.442 41.699 42.059 0.136 0.000 0.903 189 L HN 0.443 nan 8.230 nan 0.000 0.435 190 A N -0.244 122.619 122.820 0.071 0.000 1.929 190 A HA -0.161 4.156 4.320 -0.004 0.000 0.216 190 A C 2.339 179.951 177.584 0.046 0.000 1.176 190 A CA 1.970 54.040 52.037 0.054 0.000 0.628 190 A CB -0.719 18.306 19.000 0.041 0.000 0.816 190 A HN 0.486 nan 8.150 nan 0.000 0.444 191 T N -2.766 111.818 114.554 0.050 0.000 3.060 191 T HA 0.524 4.871 4.350 -0.004 0.000 0.249 191 T C 0.811 175.545 174.700 0.058 0.000 1.079 191 T CA 0.413 62.539 62.100 0.044 0.000 1.013 191 T CB -0.428 68.464 68.868 0.040 0.000 0.975 191 T HN 0.629 nan 8.240 nan 0.000 0.518 192 A N 1.912 124.778 122.820 0.077 0.000 2.548 192 A HA 0.271 4.589 4.320 -0.004 0.000 0.247 192 A C 0.905 178.502 177.584 0.022 0.000 1.067 192 A CA -0.185 51.907 52.037 0.092 0.000 0.757 192 A CB -0.316 18.763 19.000 0.133 0.000 0.996 192 A HN 0.575 nan 8.150 nan 0.000 0.504 193 N N 0.644 119.348 118.700 0.007 0.000 2.395 193 N HA 0.205 4.943 4.740 -0.004 0.000 0.175 193 N C -0.737 174.424 175.510 -0.581 0.000 1.029 193 N CA 0.853 53.750 53.050 -0.256 0.000 0.897 193 N CB 0.149 38.499 38.487 -0.228 0.000 0.991 193 N HN 0.636 nan 8.380 nan 0.000 0.441 194 F N 0.145 120.135 119.950 0.067 0.000 2.569 194 F HA 0.512 5.036 4.527 -0.005 0.000 0.312 194 F C -0.807 175.051 175.800 0.095 0.000 1.109 194 F CA -0.925 57.111 58.000 0.060 0.000 0.919 194 F CB 1.816 40.841 39.000 0.041 0.000 1.211 194 F HN -0.276 nan 8.300 nan 0.000 0.446 195 I N 3.770 124.489 120.570 0.248 0.000 2.389 195 I HA 0.500 4.667 4.170 -0.004 0.000 0.288 195 I C -1.090 175.122 176.117 0.158 0.000 0.999 195 I CA -0.957 60.494 61.300 0.252 0.000 1.129 195 I CB 1.827 39.998 38.000 0.285 0.000 1.288 195 I HN 0.233 nan 8.210 nan 0.000 0.444 196 V N 5.245 125.269 119.914 0.182 0.000 2.409 196 V HA 0.295 4.413 4.120 -0.004 0.000 0.291 196 V C -0.151 175.989 176.094 0.077 0.000 1.020 196 V CA -0.737 61.610 62.300 0.078 0.000 0.848 196 V CB 1.764 33.641 31.823 0.090 0.000 0.990 196 V HN 0.678 nan 8.190 nan 0.000 0.430 197 N N 3.850 122.452 118.700 -0.163 0.000 2.414 197 N HA 0.532 5.269 4.740 -0.004 0.000 0.256 197 N C 0.159 175.664 175.510 -0.007 0.000 1.029 197 N CA 0.070 53.031 53.050 -0.147 0.000 0.948 197 N CB 1.639 39.795 38.487 -0.552 0.000 1.102 197 N HN 0.794 nan 8.380 nan 0.000 0.496 198 A N 4.354 127.245 122.820 0.119 0.000 2.616 198 A HA 0.311 4.628 4.320 -0.004 0.000 0.294 198 A C -0.072 177.596 177.584 0.140 0.000 1.091 198 A CA -0.411 51.687 52.037 0.102 0.000 0.971 198 A CB -0.287 18.781 19.000 0.113 0.000 1.222 198 A HN 0.593 nan 8.150 nan 0.000 0.521 199 L N 1.449 122.781 121.223 0.180 0.000 2.439 199 L HA 0.355 4.692 4.340 -0.004 0.000 0.261 199 L C -1.764 175.187 176.870 0.134 0.000 1.153 199 L CA -1.890 53.070 54.840 0.199 0.000 0.808 199 L CB 0.592 42.816 42.059 0.274 0.000 1.126 199 L HN 0.203 nan 8.230 nan 0.000 0.460 200 P HA 0.084 nan 4.420 nan 0.000 0.277 200 P C -0.890 176.460 177.300 0.082 0.000 1.240 200 P CA -0.645 62.509 63.100 0.089 0.000 0.798 200 P CB 1.108 32.856 31.700 0.080 0.000 0.979 201 L N 2.789 124.053 121.223 0.068 0.000 2.410 201 L HA 0.309 4.647 4.340 -0.004 0.000 0.273 201 L C 0.562 177.459 176.870 0.046 0.000 1.144 201 L CA 0.936 55.815 54.840 0.065 0.000 0.863 201 L CB -0.436 41.665 42.059 0.071 0.000 1.140 201 L HN 0.679 nan 8.230 nan 0.000 0.463 202 T N 1.957 116.531 114.554 0.033 0.000 2.887 202 T HA 0.579 4.926 4.350 -0.004 0.000 0.292 202 T C -2.157 172.545 174.700 0.004 0.000 1.087 202 T CA -1.561 60.543 62.100 0.006 0.000 1.009 202 T CB 1.548 70.402 68.868 -0.023 0.000 1.203 202 T HN 0.322 nan 8.240 nan 0.000 0.518 203 P HA -0.018 nan 4.420 nan 0.000 0.218 203 P C 1.327 178.606 177.300 -0.035 0.000 1.148 203 P CA 1.331 64.409 63.100 -0.038 0.000 0.822 203 P CB -0.160 31.507 31.700 -0.055 0.000 0.784 204 T N -5.708 108.810 114.554 -0.060 0.000 3.122 204 T HA 0.078 4.426 4.350 -0.004 0.000 0.250 204 T C 0.960 175.589 174.700 -0.118 0.000 1.067 204 T CA 0.646 62.692 62.100 -0.090 0.000 0.966 204 T CB -0.970 67.821 68.868 -0.129 0.000 1.002 204 T HN 0.140 nan 8.240 nan 0.000 0.542 205 T N -1.405 113.107 114.554 -0.071 0.000 3.200 205 T HA 0.198 4.546 4.350 -0.004 0.000 0.284 205 T C 0.168 174.876 174.700 0.015 0.000 1.009 205 T CA -0.648 61.407 62.100 -0.074 0.000 0.907 205 T CB -0.381 68.451 68.868 -0.061 0.000 1.120 205 T HN 0.514 nan 8.240 nan 0.000 0.534 206 H N 1.939 120.984 119.070 -0.041 0.000 2.646 206 H HA 0.171 4.726 4.556 -0.002 0.000 0.325 206 H C 0.291 175.654 175.328 0.058 0.000 1.075 206 H CA 0.522 56.570 56.048 -0.000 0.000 1.421 206 H CB 0.126 29.845 29.762 -0.073 0.000 1.461 206 H HN 0.530 nan 8.280 nan 0.000 0.525 207 H N 3.071 121.866 119.070 -0.458 0.000 2.690 207 H HA -0.221 4.333 4.556 -0.003 0.000 0.309 207 H C 1.365 176.563 175.328 -0.216 0.000 1.138 207 H CA 0.256 56.142 56.048 -0.270 0.000 1.142 207 H CB -0.355 29.303 29.762 -0.173 0.000 1.410 207 H HN 0.412 nan 8.280 nan 0.000 0.409 208 L N -0.063 121.066 121.223 -0.156 0.000 2.046 208 L HA -0.037 4.301 4.340 -0.004 0.000 0.208 208 L C 0.754 177.191 176.870 -0.720 0.000 1.077 208 L CA 1.762 56.348 54.840 -0.423 0.000 0.747 208 L CB -0.178 41.561 42.059 -0.532 0.000 0.896 208 L HN 0.181 nan 8.230 nan 0.000 0.432 209 F N 0.420 120.173 119.950 -0.328 0.000 2.462 209 F HA 0.445 4.970 4.527 -0.005 0.000 0.354 209 F C 0.825 176.172 175.800 -0.756 0.000 1.192 209 F CA 0.093 57.781 58.000 -0.519 0.000 1.173 209 F CB 0.030 38.890 39.000 -0.233 0.000 1.402 209 F HN -0.017 nan 8.300 nan 0.000 0.595 210 S N 0.529 115.644 115.700 -0.976 0.000 2.843 210 S HA 0.294 4.761 4.470 -0.004 0.000 0.301 210 S C 1.131 175.350 174.600 -0.635 0.000 1.206 210 S CA -0.275 57.522 58.200 -0.671 0.000 0.875 210 S CB 1.004 64.030 63.200 -0.289 0.000 1.248 210 S HN 0.382 nan 8.310 nan 0.000 0.555 211 T N 2.067 116.514 114.554 -0.178 0.000 2.624 211 T HA -0.128 4.219 4.350 -0.004 0.000 0.268 211 T C 2.133 176.808 174.700 -0.042 0.000 1.041 211 T CA 2.745 64.840 62.100 -0.008 0.000 1.159 211 T CB -1.042 67.852 68.868 0.043 0.000 0.863 211 T HN 0.768 nan 8.240 nan 0.000 0.434 212 E N 1.060 121.204 120.200 -0.092 0.000 2.038 212 E HA -0.096 4.251 4.350 -0.004 0.000 0.195 212 E C 2.080 178.638 176.600 -0.070 0.000 1.000 212 E CA 1.573 57.937 56.400 -0.060 0.000 0.803 212 E CB -1.100 28.561 29.700 -0.065 0.000 0.750 212 E HN 0.580 nan 8.360 nan 0.000 0.448 213 L N -0.978 120.131 121.223 -0.190 0.000 1.990 213 L HA -0.153 4.184 4.340 -0.004 0.000 0.213 213 L C 2.603 179.476 176.870 0.005 0.000 1.072 213 L CA 2.262 56.997 54.840 -0.176 0.000 0.755 213 L CB -0.314 41.506 42.059 -0.398 0.000 0.889 213 L HN 0.370 nan 8.230 nan 0.000 0.432 214 F N 0.162 120.131 119.950 0.032 0.000 2.161 214 F HA -0.256 4.269 4.527 -0.004 0.000 0.300 214 F C 2.712 178.537 175.800 0.042 0.000 1.089 214 F CA 1.450 59.476 58.000 0.043 0.000 1.282 214 F CB -1.110 37.907 39.000 0.028 0.000 1.010 214 F HN 0.242 nan 8.300 nan 0.000 0.485 215 Q N -0.376 119.548 119.800 0.207 0.000 2.291 215 Q HA -0.181 4.157 4.340 -0.004 0.000 0.205 215 Q C 1.858 177.918 176.000 0.101 0.000 0.970 215 Q CA 1.003 56.886 55.803 0.134 0.000 0.876 215 Q CB -0.179 28.615 28.738 0.092 0.000 0.935 215 Q HN 0.515 nan 8.270 nan 0.000 0.455 216 Q N -0.056 119.802 119.800 0.095 0.000 2.482 216 Q HA -0.021 4.316 4.340 -0.004 0.000 0.209 216 Q C 0.252 176.306 176.000 0.091 0.000 0.961 216 Q CA 0.689 56.539 55.803 0.079 0.000 0.945 216 Q CB 0.273 29.051 28.738 0.067 0.000 1.012 216 Q HN 0.282 nan 8.270 nan 0.000 0.515 217 T N -2.100 112.523 114.554 0.115 0.000 2.909 217 T HA 0.252 4.600 4.350 -0.004 0.000 0.289 217 T C 0.652 175.395 174.700 0.072 0.000 1.005 217 T CA -0.725 61.437 62.100 0.104 0.000 1.084 217 T CB 1.368 70.311 68.868 0.124 0.000 0.975 217 T HN -0.074 nan 8.240 nan 0.000 0.509 218 K N 0.783 121.214 120.400 0.052 0.000 2.440 218 K HA 0.117 4.435 4.320 -0.004 0.000 0.207 218 K C 0.879 177.490 176.600 0.018 0.000 1.112 218 K CA -0.112 56.197 56.287 0.036 0.000 1.036 218 K CB 0.802 33.321 32.500 0.031 0.000 0.935 218 K HN 0.495 nan 8.250 nan 0.000 0.564 219 Q N 0.985 120.790 119.800 0.009 0.000 2.220 219 Q HA 0.122 4.459 4.340 -0.004 0.000 0.205 219 Q C -0.556 175.421 176.000 -0.038 0.000 0.865 219 Q CA 0.029 55.821 55.803 -0.018 0.000 0.960 219 Q CB 0.557 29.276 28.738 -0.031 0.000 1.097 219 Q HN 0.246 nan 8.270 nan 0.000 0.493 220 Q N 1.023 120.812 119.800 -0.019 0.000 2.447 220 Q HA -0.169 4.169 4.340 -0.004 0.000 0.348 220 Q C -2.188 173.762 176.000 -0.083 0.000 1.421 220 Q CA 0.194 55.980 55.803 -0.028 0.000 0.978 220 Q CB -1.436 27.295 28.738 -0.011 0.000 1.191 220 Q HN 0.287 nan 8.270 nan 0.000 0.371 221 P HA 0.084 nan 4.420 nan 0.000 0.276 221 P C -0.322 176.879 177.300 -0.165 0.000 1.261 221 P CA -0.450 62.549 63.100 -0.169 0.000 0.800 221 P CB 0.732 32.386 31.700 -0.078 0.000 1.066 222 M N 1.291 120.754 119.600 -0.229 0.000 2.233 222 M HA 0.348 4.825 4.480 -0.004 0.000 0.355 222 M C -1.037 175.263 176.300 -0.001 0.000 1.191 222 M CA -1.019 54.226 55.300 -0.092 0.000 1.101 222 M CB 0.564 33.157 32.600 -0.010 0.000 1.592 222 M HN 0.181 nan 8.290 nan 0.000 0.461 223 L N 6.620 127.821 121.223 -0.036 0.000 2.295 223 L HA 0.645 4.983 4.340 -0.004 0.000 0.285 223 L C -1.606 175.225 176.870 -0.065 0.000 1.035 223 L CA -0.075 54.741 54.840 -0.039 0.000 0.806 223 L CB 1.273 43.286 42.059 -0.077 0.000 1.214 223 L HN 0.740 nan 8.230 nan 0.000 0.426 224 I N 4.675 125.199 120.570 -0.076 0.000 2.466 224 I HA 0.406 4.573 4.170 -0.004 0.000 0.289 224 I C -0.734 175.279 176.117 -0.174 0.000 1.026 224 I CA -0.489 60.752 61.300 -0.097 0.000 1.078 224 I CB 1.826 39.804 38.000 -0.036 0.000 1.249 224 I HN 0.554 nan 8.210 nan 0.000 0.429 225 N N 6.997 125.582 118.700 -0.192 0.000 2.476 225 N HA 0.479 5.216 4.740 -0.004 0.000 0.257 225 N C -0.268 175.136 175.510 -0.177 0.000 0.970 225 N CA -0.520 52.394 53.050 -0.227 0.000 0.938 225 N CB 1.050 39.388 38.487 -0.250 0.000 1.144 225 N HN 0.631 nan 8.380 nan 0.000 0.500 226 I N 0.416 120.901 120.570 -0.141 0.000 3.817 226 I HA 0.553 4.720 4.170 -0.004 0.000 0.325 226 I C 0.920 176.984 176.117 -0.088 0.000 1.550 226 I CA -0.701 60.528 61.300 -0.119 0.000 1.100 226 I CB 0.859 38.819 38.000 -0.067 0.000 1.216 226 I HN 0.331 nan 8.210 nan 0.000 0.481 227 G N 1.912 110.659 108.800 -0.090 0.000 3.199 227 G HA2 0.455 4.412 3.960 -0.004 0.000 0.184 227 G HA3 0.455 4.412 3.960 -0.004 0.000 0.184 227 G C 0.242 175.113 174.900 -0.048 0.000 1.974 227 G CA -0.409 44.674 45.100 -0.029 0.000 0.885 227 G HN 0.177 nan 8.290 nan 0.000 0.575 228 R N -0.275 120.208 120.500 -0.028 0.000 2.807 228 R HA 0.418 4.755 4.340 -0.004 0.000 0.276 228 R C 1.234 177.509 176.300 -0.042 0.000 0.979 228 R CA -0.206 55.881 56.100 -0.022 0.000 0.928 228 R CB 1.336 31.656 30.300 0.033 0.000 1.191 228 R HN 0.461 nan 8.270 nan 0.000 0.471 229 G N 2.173 110.945 108.800 -0.046 0.000 2.553 229 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.218 229 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.218 229 G C -1.049 173.832 174.900 -0.032 0.000 1.195 229 G CA 0.864 45.930 45.100 -0.057 0.000 0.779 229 G HN 0.417 nan 8.290 nan 0.000 0.577 230 P HA 0.145 nan 4.420 nan 0.000 0.239 230 P C 1.502 178.765 177.300 -0.062 0.000 1.184 230 P CA 1.008 64.105 63.100 -0.005 0.000 0.760 230 P CB -0.047 31.692 31.700 0.066 0.000 0.884 231 A N -0.871 121.950 122.820 0.003 0.000 2.067 231 A HA 0.005 4.323 4.320 -0.004 0.000 0.219 231 A C 1.009 178.664 177.584 0.119 0.000 1.158 231 A CA 1.017 53.105 52.037 0.086 0.000 0.661 231 A CB -0.494 18.607 19.000 0.168 0.000 0.801 231 A HN 0.114 nan 8.150 nan 0.000 0.452 232 V N 1.292 121.208 119.914 0.004 0.000 2.409 232 V HA 0.228 4.345 4.120 -0.004 0.000 0.291 232 V C -0.876 175.071 176.094 -0.246 0.000 1.020 232 V CA -0.978 61.304 62.300 -0.030 0.000 0.848 232 V CB 1.654 33.459 31.823 -0.030 0.000 0.990 232 V HN 0.368 nan 8.190 nan 0.000 0.430 233 D N 3.463 123.628 120.400 -0.392 0.000 2.344 233 D HA 0.089 4.726 4.640 -0.004 0.000 0.253 233 D C 1.220 177.417 176.300 -0.173 0.000 1.255 233 D CA 0.237 53.881 54.000 -0.594 0.000 0.894 233 D CB 1.727 42.196 40.800 -0.552 0.000 1.067 233 D HN 0.577 nan 8.370 nan 0.000 0.492 234 T N 2.552 117.026 114.554 -0.133 0.000 2.788 234 T HA -0.120 4.227 4.350 -0.004 0.000 0.268 234 T C 1.712 176.413 174.700 0.001 0.000 1.044 234 T CA 1.471 63.551 62.100 -0.033 0.000 1.139 234 T CB 0.083 68.968 68.868 0.028 0.000 0.867 234 T HN 0.449 nan 8.240 nan 0.000 0.454 235 T N 1.798 116.352 114.554 -0.000 0.000 2.701 235 T HA 0.029 4.376 4.350 -0.004 0.000 0.263 235 T C 2.405 177.112 174.700 0.011 0.000 1.040 235 T CA 1.109 63.214 62.100 0.009 0.000 1.147 235 T CB -0.567 68.312 68.868 0.019 0.000 0.865 235 T HN 0.405 nan 8.240 nan 0.000 0.426 236 A N 1.518 124.366 122.820 0.046 0.000 1.917 236 A HA -0.091 4.227 4.320 -0.004 0.000 0.219 236 A C 2.253 179.928 177.584 0.152 0.000 1.182 236 A CA 1.627 53.747 52.037 0.139 0.000 0.633 236 A CB -0.945 18.169 19.000 0.190 0.000 0.819 236 A HN 0.418 nan 8.150 nan 0.000 0.448 237 L N -0.539 120.767 121.223 0.138 0.000 1.989 237 L HA -0.185 4.152 4.340 -0.004 0.000 0.211 237 L C 2.533 179.286 176.870 -0.196 0.000 1.071 237 L CA 2.469 57.239 54.840 -0.116 0.000 0.749 237 L CB -0.503 41.520 42.059 -0.059 0.000 0.890 237 L HN 0.466 nan 8.230 nan 0.000 0.431 238 M N -1.016 118.516 119.600 -0.114 0.000 2.159 238 M HA -0.177 4.300 4.480 -0.004 0.000 0.263 238 M C 2.129 178.314 176.300 -0.192 0.000 1.063 238 M CA 2.205 57.427 55.300 -0.129 0.000 1.110 238 M CB -0.760 31.797 32.600 -0.071 0.000 1.374 238 M HN 0.635 nan 8.290 nan 0.000 0.411 239 T N -1.516 112.923 114.554 -0.191 0.000 2.857 239 T HA 0.046 4.393 4.350 -0.004 0.000 0.266 239 T C 1.859 176.301 174.700 -0.429 0.000 1.048 239 T CA 1.026 62.925 62.100 -0.336 0.000 1.139 239 T CB -0.419 68.308 68.868 -0.235 0.000 0.874 239 T HN 0.348 nan 8.240 nan 0.000 0.455 240 A N 1.646 124.309 122.820 -0.262 0.000 1.933 240 A HA 0.151 4.468 4.320 -0.004 0.000 0.218 240 A C 2.411 179.826 177.584 -0.282 0.000 1.175 240 A CA 1.405 53.289 52.037 -0.256 0.000 0.628 240 A CB -0.891 17.834 19.000 -0.457 0.000 0.814 240 A HN 0.560 nan 8.150 nan 0.000 0.444 241 L N -0.731 120.309 121.223 -0.306 0.000 2.109 241 L HA -0.143 4.194 4.340 -0.004 0.000 0.207 241 L C 2.061 178.743 176.870 -0.314 0.000 1.086 241 L CA 1.169 55.857 54.840 -0.254 0.000 0.760 241 L CB -0.569 41.367 42.059 -0.205 0.000 0.910 241 L HN 0.251 nan 8.230 nan 0.000 0.437 242 D N -0.344 119.844 120.400 -0.354 0.000 2.123 242 D HA -0.182 4.455 4.640 -0.004 0.000 0.196 242 D C 1.574 177.613 176.300 -0.435 0.000 0.992 242 D CA 1.514 55.284 54.000 -0.384 0.000 0.833 242 D CB -0.227 40.342 40.800 -0.384 0.000 0.954 242 D HN 0.520 nan 8.370 nan 0.000 0.455 243 H N -0.480 118.412 119.070 -0.298 0.000 2.567 243 H HA 0.121 4.675 4.556 -0.005 0.000 0.294 243 H C -0.105 175.125 175.328 -0.165 0.000 1.050 243 H CA -0.259 55.654 56.048 -0.225 0.000 1.168 243 H CB -0.145 29.575 29.762 -0.070 0.000 1.422 243 H HN 0.194 nan 8.280 nan 0.000 0.562 244 H N -0.214 118.884 119.070 0.047 0.000 2.741 244 H HA -0.226 4.327 4.556 -0.004 0.000 0.305 244 H C 0.977 176.306 175.328 0.002 0.000 1.169 244 H CA 0.666 56.718 56.048 0.006 0.000 1.144 244 H CB -1.604 28.167 29.762 0.016 0.000 1.397 244 H HN 0.646 nan 8.280 nan 0.000 0.409 245 Q N -0.274 119.554 119.800 0.047 0.000 2.311 245 Q HA 0.244 4.581 4.340 -0.004 0.000 0.203 245 Q C 0.657 176.642 176.000 -0.025 0.000 0.954 245 Q CA 0.638 56.462 55.803 0.035 0.000 0.885 245 Q CB 0.623 29.389 28.738 0.046 0.000 0.963 245 Q HN 0.389 nan 8.270 nan 0.000 0.471 246 L N -0.725 120.444 121.223 -0.089 0.000 2.401 246 L HA 0.262 4.600 4.340 -0.004 0.000 0.266 246 L C 0.735 177.559 176.870 -0.076 0.000 0.991 246 L CA -0.400 54.362 54.840 -0.129 0.000 0.818 246 L CB 2.053 43.949 42.059 -0.272 0.000 1.321 246 L HN 0.019 nan 8.230 nan 0.000 0.413 247 S N 1.309 116.968 115.700 -0.069 0.000 2.439 247 S HA 0.300 4.768 4.470 -0.004 0.000 0.224 247 S C 0.551 175.129 174.600 -0.038 0.000 1.029 247 S CA 0.121 58.302 58.200 -0.032 0.000 0.946 247 S CB 0.452 63.624 63.200 -0.045 0.000 0.797 247 S HN 0.518 nan 8.310 nan 0.000 0.504 248 M N 0.008 119.564 119.600 -0.073 0.000 2.694 248 M HA 0.627 5.105 4.480 -0.004 0.000 0.276 248 M C -1.872 174.370 176.300 -0.097 0.000 1.167 248 M CA -0.473 54.786 55.300 -0.069 0.000 0.849 248 M CB 1.529 34.106 32.600 -0.039 0.000 1.705 248 M HN 0.211 nan 8.290 nan 0.000 0.504 249 A N 1.195 123.949 122.820 -0.111 0.000 2.498 249 A HA 1.016 5.334 4.320 -0.004 0.000 0.298 249 A C -1.368 176.142 177.584 -0.123 0.000 1.075 249 A CA -0.391 51.573 52.037 -0.121 0.000 0.714 249 A CB 1.920 20.829 19.000 -0.150 0.000 1.299 249 A HN 1.061 nan 8.150 nan 0.000 0.407 250 A N 1.531 124.281 122.820 -0.117 0.000 2.357 250 A HA 0.674 4.992 4.320 -0.004 0.000 0.295 250 A C -1.142 176.355 177.584 -0.144 0.000 1.121 250 A CA -0.290 51.671 52.037 -0.125 0.000 0.742 250 A CB 0.379 19.322 19.000 -0.095 0.000 1.181 250 A HN 0.820 nan 8.150 nan 0.000 0.454 251 L N 2.177 123.297 121.223 -0.172 0.000 2.325 251 L HA 0.422 4.759 4.340 -0.004 0.000 0.281 251 L C 0.293 177.046 176.870 -0.194 0.000 1.004 251 L CA -0.501 54.222 54.840 -0.194 0.000 0.823 251 L CB 1.864 43.789 42.059 -0.224 0.000 1.236 251 L HN 0.811 nan 8.230 nan 0.000 0.415 252 D N 1.728 122.014 120.400 -0.189 0.000 2.360 252 D HA 0.095 4.732 4.640 -0.004 0.000 0.210 252 D C -0.051 176.080 176.300 -0.282 0.000 1.047 252 D CA 0.312 54.199 54.000 -0.188 0.000 0.854 252 D CB 0.737 41.443 40.800 -0.157 0.000 0.936 252 D HN 0.257 nan 8.370 nan 0.000 0.514 253 V N -1.941 117.795 119.914 -0.295 0.000 3.007 253 V HA 0.853 4.971 4.120 -0.004 0.000 0.311 253 V C -0.349 175.618 176.094 -0.211 0.000 1.120 253 V CA -0.473 61.647 62.300 -0.299 0.000 0.980 253 V CB 1.483 33.095 31.823 -0.352 0.000 1.033 253 V HN 0.088 nan 8.190 nan 0.000 0.429 254 T N -0.788 113.669 114.554 -0.162 0.000 2.864 254 T HA 0.722 5.070 4.350 -0.004 0.000 0.299 254 T C -0.991 173.649 174.700 -0.100 0.000 1.166 254 T CA -0.442 61.554 62.100 -0.172 0.000 1.007 254 T CB 2.263 70.975 68.868 -0.259 0.000 1.219 254 T HN 1.192 nan 8.240 nan 0.000 0.506 255 E N 2.143 122.286 120.200 -0.094 0.000 2.186 255 E HA 0.466 4.813 4.350 -0.004 0.000 0.255 255 E C -2.463 174.126 176.600 -0.019 0.000 0.881 255 E CA -2.042 54.346 56.400 -0.019 0.000 0.752 255 E CB 1.311 31.031 29.700 0.034 0.000 1.176 255 E HN 0.556 nan 8.360 nan 0.000 0.421 256 P HA 0.281 nan 4.420 nan 0.000 0.279 256 P C -0.974 176.323 177.300 -0.005 0.000 1.276 256 P CA -0.460 62.655 63.100 0.026 0.000 0.801 256 P CB 1.147 32.887 31.700 0.066 0.000 1.127 257 E N 0.057 120.273 120.200 0.028 0.000 2.290 257 E HA 0.420 4.767 4.350 -0.004 0.000 0.274 257 E C -2.305 174.333 176.600 0.064 0.000 0.889 257 E CA -1.894 54.529 56.400 0.038 0.000 0.760 257 E CB 0.997 30.727 29.700 0.049 0.000 1.206 257 E HN 0.300 nan 8.360 nan 0.000 0.419 258 P HA 0.012 nan 4.420 nan 0.000 0.267 258 P C -0.915 176.446 177.300 0.101 0.000 1.201 258 P CA -0.413 62.748 63.100 0.102 0.000 0.775 258 P CB 0.331 32.105 31.700 0.124 0.000 0.854 259 L N 5.157 126.440 121.223 0.101 0.000 2.456 259 L HA 0.241 4.578 4.340 -0.004 0.000 0.277 259 L C -2.107 174.993 176.870 0.382 0.000 1.124 259 L CA -1.614 53.281 54.840 0.092 0.000 0.880 259 L CB -0.349 41.581 42.059 -0.215 0.000 1.192 259 L HN 0.300 nan 8.230 nan 0.000 0.463 260 P HA 0.052 nan 4.420 nan 0.000 0.267 260 P C 0.678 178.217 177.300 0.399 0.000 1.200 260 P CA 0.029 63.308 63.100 0.298 0.000 0.772 260 P CB 0.358 32.198 31.700 0.233 0.000 0.855 261 T N -2.160 112.488 114.554 0.156 0.000 3.051 261 T HA -0.149 4.198 4.350 -0.004 0.000 0.269 261 T C 0.642 175.332 174.700 -0.018 0.000 1.127 261 T CA 1.290 63.333 62.100 -0.096 0.000 1.107 261 T CB -0.756 68.005 68.868 -0.178 0.000 0.898 261 T HN 0.432 nan 8.240 nan 0.000 0.517 262 D N -1.310 119.168 120.400 0.131 0.000 2.363 262 D HA 0.050 4.687 4.640 -0.004 0.000 0.214 262 D C 0.525 176.947 176.300 0.203 0.000 1.093 262 D CA -0.538 53.534 54.000 0.120 0.000 0.837 262 D CB -0.753 40.088 40.800 0.067 0.000 0.948 262 D HN 0.432 nan 8.370 nan 0.000 0.507 263 H N 1.745 120.984 119.070 0.281 0.000 2.928 263 H HA 0.042 4.595 4.556 -0.005 0.000 0.338 263 H C -1.452 174.013 175.328 0.228 0.000 1.047 263 H CA -0.817 55.372 56.048 0.235 0.000 1.435 263 H CB 1.591 31.475 29.762 0.205 0.000 1.428 263 H HN -0.087 nan 8.280 nan 0.000 0.590 264 P HA -0.074 nan 4.420 nan 0.000 0.225 264 P C 1.960 179.382 177.300 0.203 0.000 1.156 264 P CA 0.439 63.602 63.100 0.106 0.000 0.787 264 P CB 0.378 32.061 31.700 -0.029 0.000 0.802 265 L N -1.918 119.512 121.223 0.344 0.000 2.051 265 L HA -0.171 4.167 4.340 -0.004 0.000 0.214 265 L C 2.444 179.351 176.870 0.063 0.000 1.076 265 L CA 1.892 56.795 54.840 0.105 0.000 0.758 265 L CB -0.931 41.058 42.059 -0.116 0.000 0.890 265 L HN 0.027 nan 8.230 nan 0.000 0.433 266 W N -0.060 121.302 121.300 0.104 0.000 2.363 266 W HA -0.196 4.462 4.660 -0.005 0.000 0.296 266 W C 2.640 179.196 176.519 0.061 0.000 1.212 266 W CA 0.457 57.841 57.345 0.065 0.000 1.260 266 W CB -0.171 29.329 29.460 0.067 0.000 1.131 266 W HN 0.244 nan 8.180 nan 0.000 0.530 267 Q N 0.956 120.930 119.800 0.290 0.000 2.472 267 Q HA 0.050 4.387 4.340 -0.004 0.000 0.208 267 Q C 0.467 176.548 176.000 0.135 0.000 0.958 267 Q CA 0.739 56.651 55.803 0.183 0.000 0.932 267 Q CB -0.479 28.337 28.738 0.131 0.000 1.007 267 Q HN 0.322 nan 8.270 nan 0.000 0.508 268 R N 1.691 122.262 120.500 0.119 0.000 2.490 268 R HA 0.091 4.428 4.340 -0.004 0.000 0.280 268 R C -0.005 176.363 176.300 0.114 0.000 1.077 268 R CA -0.152 55.998 56.100 0.083 0.000 1.065 268 R CB 0.394 30.717 30.300 0.038 0.000 1.003 268 R HN -0.016 nan 8.270 nan 0.000 0.470 269 D N 1.021 121.493 120.400 0.121 0.000 2.340 269 D HA -0.060 4.578 4.640 -0.004 0.000 0.220 269 D C 0.516 176.957 176.300 0.236 0.000 1.039 269 D CA 0.858 54.976 54.000 0.198 0.000 0.866 269 D CB 0.184 41.077 40.800 0.154 0.000 0.913 269 D HN 0.539 nan 8.370 nan 0.000 0.523 270 D N -0.647 119.811 120.400 0.098 0.000 2.479 270 D HA 0.036 4.673 4.640 -0.004 0.000 0.218 270 D C -0.092 176.177 176.300 -0.052 0.000 1.177 270 D CA -0.218 53.801 54.000 0.032 0.000 0.830 270 D CB 0.223 41.034 40.800 0.017 0.000 1.014 270 D HN -0.166 nan 8.370 nan 0.000 0.503 271 V N 1.052 120.933 119.914 -0.056 0.000 2.577 271 V HA 0.362 4.479 4.120 -0.004 0.000 0.303 271 V C -0.420 175.603 176.094 -0.118 0.000 1.042 271 V CA -0.829 61.407 62.300 -0.106 0.000 0.872 271 V CB 2.223 33.981 31.823 -0.109 0.000 0.998 271 V HN 0.097 nan 8.190 nan 0.000 0.423 272 L N 5.603 126.731 121.223 -0.158 0.000 2.276 272 L HA 0.551 4.888 4.340 -0.004 0.000 0.286 272 L C -0.622 176.164 176.870 -0.141 0.000 1.024 272 L CA -0.491 54.266 54.840 -0.138 0.000 0.826 272 L CB 1.194 43.154 42.059 -0.166 0.000 1.211 272 L HN 0.402 nan 8.230 nan 0.000 0.422 273 I N 3.039 123.523 120.570 -0.144 0.000 2.342 273 I HA 0.283 4.451 4.170 -0.004 0.000 0.291 273 I C 0.614 176.663 176.117 -0.114 0.000 1.010 273 I CA 0.032 61.182 61.300 -0.250 0.000 1.308 273 I CB 1.426 39.057 38.000 -0.615 0.000 1.400 273 I HN 0.569 nan 8.210 nan 0.000 0.488 274 T N 4.254 118.743 114.554 -0.107 0.000 2.863 274 T HA 0.531 4.878 4.350 -0.004 0.000 0.285 274 T C -2.604 172.085 174.700 -0.018 0.000 1.009 274 T CA -2.096 59.987 62.100 -0.028 0.000 0.989 274 T CB 2.089 70.941 68.868 -0.027 0.000 1.004 274 T HN 0.356 nan 8.240 nan 0.000 0.455 275 P HA 0.199 nan 4.420 nan 0.000 0.231 275 P C 0.053 177.436 177.300 0.139 0.000 1.811 275 P CA 0.075 63.232 63.100 0.096 0.000 1.051 275 P CB -1.155 30.630 31.700 0.142 0.000 1.951 276 H N 1.231 120.295 119.070 -0.011 0.000 2.713 276 H HA -0.163 4.390 4.556 -0.005 0.000 0.311 276 H C 0.922 176.253 175.328 0.006 0.000 1.175 276 H CA 0.030 56.074 56.048 -0.007 0.000 1.143 276 H CB -0.868 28.893 29.762 -0.001 0.000 1.434 276 H HN 0.420 nan 8.280 nan 0.000 0.418 277 I N -3.299 117.356 120.570 0.143 0.000 3.603 277 I HA -0.003 4.164 4.170 -0.004 0.000 0.297 277 I C 2.225 178.399 176.117 0.095 0.000 1.269 277 I CA 0.588 61.951 61.300 0.104 0.000 1.361 277 I CB 0.015 38.052 38.000 0.061 0.000 1.063 277 I HN 0.304 nan 8.210 nan 0.000 0.448 278 S N 1.888 117.639 115.700 0.087 0.000 2.400 278 S HA -0.085 4.383 4.470 -0.004 0.000 0.232 278 S C 1.919 176.568 174.600 0.081 0.000 1.025 278 S CA 1.212 59.444 58.200 0.054 0.000 0.993 278 S CB -1.107 62.104 63.200 0.018 0.000 0.808 278 S HN 0.576 nan 8.310 nan 0.000 0.478 279 G N 0.442 109.316 108.800 0.124 0.000 2.986 279 G HA2 0.183 4.140 3.960 -0.004 0.000 0.213 279 G HA3 0.183 4.140 3.960 -0.004 0.000 0.213 279 G C 0.334 175.349 174.900 0.193 0.000 1.156 279 G CA -0.542 44.650 45.100 0.154 0.000 0.763 279 G HN 0.555 nan 8.290 nan 0.000 0.547 280 Q N 1.020 120.899 119.800 0.131 0.000 2.255 280 Q HA 0.332 4.670 4.340 -0.004 0.000 0.280 280 Q C 0.035 176.088 176.000 0.088 0.000 1.068 280 Q CA 0.323 56.193 55.803 0.113 0.000 0.911 280 Q CB 0.937 29.719 28.738 0.073 0.000 1.157 280 Q HN 0.605 nan 8.270 nan 0.000 0.380 281 I N -1.613 119.004 120.570 0.078 0.000 2.957 281 I HA 0.809 4.977 4.170 -0.004 0.000 0.310 281 I C -0.082 176.045 176.117 0.016 0.000 1.063 281 I CA -1.381 59.919 61.300 0.001 0.000 1.033 281 I CB 1.499 39.416 38.000 -0.139 0.000 1.230 281 I HN 0.482 nan 8.210 nan 0.000 0.447 282 A N 1.663 124.490 122.820 0.011 0.000 2.256 282 A HA 0.194 4.511 4.320 -0.004 0.000 0.276 282 A C -0.105 177.516 177.584 0.062 0.000 1.259 282 A CA 0.075 52.135 52.037 0.039 0.000 0.813 282 A CB -0.288 18.731 19.000 0.033 0.000 1.200 282 A HN 0.951 nan 8.150 nan 0.000 0.506 283 H N -1.205 117.832 119.070 -0.055 0.000 2.707 283 H HA 0.305 4.859 4.556 -0.004 0.000 0.359 283 H C 0.964 176.217 175.328 -0.124 0.000 1.113 283 H CA 0.412 56.394 56.048 -0.111 0.000 1.422 283 H CB 0.225 29.843 29.762 -0.240 0.000 1.443 283 H HN 0.529 nan 8.280 nan 0.000 0.591 284 F N 1.705 121.457 119.950 -0.330 0.000 2.063 284 F HA -0.256 4.268 4.527 -0.004 0.000 0.298 284 F C 2.284 178.147 175.800 0.105 0.000 1.109 284 F CA 1.189 59.115 58.000 -0.123 0.000 1.212 284 F CB -0.626 38.260 39.000 -0.191 0.000 0.973 284 F HN 0.427 nan 8.300 nan 0.000 0.480 285 R N 0.964 121.384 120.500 -0.133 0.000 2.153 285 R HA -0.191 4.147 4.340 -0.004 0.000 0.252 285 R C 2.311 178.686 176.300 0.125 0.000 1.158 285 R CA 1.508 57.651 56.100 0.072 0.000 0.975 285 R CB -0.896 29.369 30.300 -0.058 0.000 0.871 285 R HN 0.552 nan 8.270 nan 0.000 0.450 286 A N -0.098 122.780 122.820 0.097 0.000 2.169 286 A HA -0.040 4.277 4.320 -0.004 0.000 0.212 286 A C 1.857 179.514 177.584 0.121 0.000 1.153 286 A CA 1.282 53.373 52.037 0.091 0.000 0.756 286 A CB -0.028 18.997 19.000 0.041 0.000 0.813 286 A HN 0.480 nan 8.150 nan 0.000 0.471 287 T N -4.935 109.697 114.554 0.130 0.000 2.999 287 T HA 0.107 4.454 4.350 -0.004 0.000 0.247 287 T C 1.525 176.307 174.700 0.137 0.000 1.012 287 T CA 0.922 63.081 62.100 0.100 0.000 1.048 287 T CB -0.174 68.720 68.868 0.045 0.000 1.020 287 T HN -0.046 nan 8.240 nan 0.000 0.478 288 V N 1.011 121.045 119.914 0.199 0.000 2.488 288 V HA 0.088 4.205 4.120 -0.004 0.000 0.246 288 V C 2.100 178.372 176.094 0.296 0.000 1.046 288 V CA 1.290 63.732 62.300 0.237 0.000 1.053 288 V CB -0.839 31.150 31.823 0.276 0.000 0.679 288 V HN 0.446 nan 8.190 nan 0.000 0.458 289 F N 2.167 122.230 119.950 0.189 0.000 2.102 289 F HA -0.053 4.471 4.527 -0.004 0.000 0.298 289 F C -0.197 175.663 175.800 0.100 0.000 1.105 289 F CA 1.619 59.713 58.000 0.156 0.000 1.239 289 F CB -1.490 37.576 39.000 0.109 0.000 0.991 289 F HN 0.253 nan 8.300 nan 0.000 0.474 290 P HA -0.171 nan 4.420 nan 0.000 0.218 290 P C 1.965 179.190 177.300 -0.124 0.000 1.148 290 P CA 1.761 64.803 63.100 -0.096 0.000 0.822 290 P CB -0.146 31.569 31.700 0.026 0.000 0.784 291 I N -1.956 118.598 120.570 -0.026 0.000 2.142 291 I HA -0.268 3.899 4.170 -0.004 0.000 0.240 291 I C 2.246 178.368 176.117 0.007 0.000 1.078 291 I CA 1.438 62.748 61.300 0.017 0.000 1.343 291 I CB -0.706 37.349 38.000 0.092 0.000 1.046 291 I HN -0.110 nan 8.210 nan 0.000 0.405 292 F N 1.962 121.812 119.950 -0.167 0.000 2.069 292 F HA -0.288 4.236 4.527 -0.004 0.000 0.298 292 F C 2.499 178.107 175.800 -0.319 0.000 1.113 292 F CA 1.469 59.314 58.000 -0.259 0.000 1.214 292 F CB -0.686 37.909 39.000 -0.675 0.000 0.978 292 F HN 0.033 nan 8.300 nan 0.000 0.474 293 A N 0.381 122.729 122.820 -0.788 0.000 1.917 293 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 293 A C 2.444 179.827 177.584 -0.334 0.000 1.182 293 A CA 2.411 54.043 52.037 -0.674 0.000 0.633 293 A CB -1.652 16.959 19.000 -0.649 0.000 0.819 293 A HN 0.571 nan 8.150 nan 0.000 0.448 294 A N -0.239 122.435 122.820 -0.244 0.000 1.873 294 A HA -0.152 4.166 4.320 -0.004 0.000 0.215 294 A C 1.957 179.452 177.584 -0.148 0.000 1.186 294 A CA 1.627 53.577 52.037 -0.145 0.000 0.616 294 A CB -0.583 18.358 19.000 -0.098 0.000 0.823 294 A HN 0.530 nan 8.150 nan 0.000 0.442 295 N N -1.001 117.613 118.700 -0.142 0.000 2.166 295 N HA -0.129 4.608 4.740 -0.004 0.000 0.186 295 N C 1.404 176.786 175.510 -0.214 0.000 1.019 295 N CA 1.410 54.359 53.050 -0.168 0.000 0.856 295 N CB -0.528 37.934 38.487 -0.043 0.000 0.993 295 N HN 0.531 nan 8.380 nan 0.000 0.426 296 F N 1.663 121.371 119.950 -0.405 0.000 2.146 296 F HA 0.021 4.545 4.527 -0.004 0.000 0.298 296 F C 2.184 177.825 175.800 -0.264 0.000 1.096 296 F CA 1.039 58.794 58.000 -0.407 0.000 1.275 296 F CB -0.383 38.041 39.000 -0.959 0.000 1.008 296 F HN 0.007 nan 8.300 nan 0.000 0.480 297 A N -0.258 122.426 122.820 -0.227 0.000 1.940 297 A HA -0.262 4.056 4.320 -0.004 0.000 0.219 297 A C 2.089 179.556 177.584 -0.196 0.000 1.176 297 A CA 1.960 53.903 52.037 -0.157 0.000 0.631 297 A CB -0.865 18.124 19.000 -0.018 0.000 0.814 297 A HN 0.517 nan 8.150 nan 0.000 0.446 298 Q N -1.292 118.400 119.800 -0.181 0.000 2.096 298 Q HA -0.050 4.287 4.340 -0.004 0.000 0.197 298 Q C 1.708 177.588 176.000 -0.200 0.000 0.964 298 Q CA 1.673 57.377 55.803 -0.164 0.000 0.838 298 Q CB -0.616 28.037 28.738 -0.143 0.000 0.906 298 Q HN 0.574 nan 8.270 nan 0.000 0.444 299 F N -0.182 119.547 119.950 -0.369 0.000 2.120 299 F HA -0.223 4.302 4.527 -0.004 0.000 0.300 299 F C 1.780 177.392 175.800 -0.314 0.000 1.095 299 F CA 1.642 59.425 58.000 -0.362 0.000 1.249 299 F CB -0.447 38.299 39.000 -0.424 0.000 0.995 299 F HN -0.013 nan 8.300 nan 0.000 0.480 300 V N 0.693 120.286 119.914 -0.536 0.000 2.427 300 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 300 V C 2.506 178.408 176.094 -0.321 0.000 1.051 300 V CA 2.245 64.235 62.300 -0.517 0.000 1.048 300 V CB -0.689 30.776 31.823 -0.597 0.000 0.666 300 V HN 0.368 nan 8.190 nan 0.000 0.456 301 K N 0.677 120.925 120.400 -0.252 0.000 2.001 301 K HA -0.184 4.134 4.320 -0.004 0.000 0.208 301 K C 1.144 177.637 176.600 -0.179 0.000 1.048 301 K CA 2.042 58.231 56.287 -0.163 0.000 0.932 301 K CB 0.019 32.443 32.500 -0.128 0.000 0.715 301 K HN 0.678 nan 8.250 nan 0.000 0.437 302 D N -3.225 117.041 120.400 -0.224 0.000 2.615 302 D HA 0.127 4.764 4.640 -0.004 0.000 0.274 302 D C 0.586 176.750 176.300 -0.227 0.000 1.512 302 D CA 0.412 54.296 54.000 -0.193 0.000 0.803 302 D CB 0.347 41.073 40.800 -0.123 0.000 1.182 302 D HN 0.362 nan 8.370 nan 0.000 0.473 303 G N 0.206 108.780 108.800 -0.378 0.000 2.179 303 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.260 303 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.260 303 G C 0.517 175.355 174.900 -0.103 0.000 0.977 303 G CA 0.775 45.668 45.100 -0.345 0.000 0.641 303 G HN 0.964 nan 8.290 nan 0.000 0.533 304 T N -1.331 113.153 114.554 -0.117 0.000 2.937 304 T HA 0.803 5.150 4.350 -0.004 0.000 0.283 304 T C 0.205 174.824 174.700 -0.134 0.000 1.012 304 T CA -0.931 61.118 62.100 -0.085 0.000 0.997 304 T CB 2.327 71.150 68.868 -0.076 0.000 1.136 304 T HN 0.513 nan 8.240 nan 0.000 0.551 305 L N 0.926 122.060 121.223 -0.149 0.000 2.330 305 L HA 0.605 4.943 4.340 -0.004 0.000 0.271 305 L C 0.941 177.742 176.870 -0.115 0.000 1.013 305 L CA -1.021 53.701 54.840 -0.196 0.000 0.816 305 L CB 1.993 43.924 42.059 -0.213 0.000 1.287 305 L HN 0.598 nan 8.230 nan 0.000 0.435 306 V N 0.982 120.833 119.914 -0.105 0.000 3.621 306 V HA 0.274 4.391 4.120 -0.004 0.000 0.263 306 V C 0.149 176.218 176.094 -0.042 0.000 1.272 306 V CA 0.337 62.597 62.300 -0.068 0.000 1.080 306 V CB 0.401 32.182 31.823 -0.070 0.000 0.816 306 V HN 0.833 nan 8.190 nan 0.000 0.451 307 R N 0.823 121.305 120.500 -0.030 0.000 2.538 307 R HA 0.423 4.760 4.340 -0.004 0.000 0.292 307 R C 0.033 176.350 176.300 0.029 0.000 1.008 307 R CA 0.169 56.268 56.100 -0.001 0.000 0.896 307 R CB 0.608 30.908 30.300 0.001 0.000 1.187 307 R HN 0.190 nan 8.270 nan 0.000 0.440 308 N N 1.497 120.218 118.700 0.035 0.000 2.741 308 N HA -0.232 4.505 4.740 -0.004 0.000 0.250 308 N C -1.056 174.494 175.510 0.067 0.000 1.115 308 N CA 1.128 54.212 53.050 0.056 0.000 0.724 308 N CB -1.051 37.479 38.487 0.072 0.000 1.090 308 N HN 0.818 nan 8.380 nan 0.000 0.558 309 Q N 0.701 120.531 119.800 0.049 0.000 2.247 309 Q HA 0.149 4.487 4.340 -0.004 0.000 0.288 309 Q C -0.337 175.697 176.000 0.057 0.000 1.079 309 Q CA 0.259 56.094 55.803 0.053 0.000 0.932 309 Q CB 0.555 29.307 28.738 0.024 0.000 1.133 309 Q HN 0.146 nan 8.270 nan 0.000 0.377 310 V N 5.331 125.288 119.914 0.071 0.000 2.488 310 V HA 0.020 4.138 4.120 -0.004 0.000 0.277 310 V C 0.330 176.455 176.094 0.051 0.000 1.046 310 V CA -0.254 62.082 62.300 0.060 0.000 0.986 310 V CB 1.211 33.074 31.823 0.066 0.000 0.989 310 V HN 0.895 nan 8.190 nan 0.000 0.475 311 D N 0.000 120.424 120.400 0.039 0.000 6.856 311 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 311 D CA 0.000 54.020 54.000 0.033 0.000 0.868 311 D CB 0.000 40.815 40.800 0.025 0.000 0.688 311 D HN 0.000 nan 8.370 nan 0.000 0.683