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 3hjw_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRPPLRSAVK RRLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.014 176.300 -0.476 0.000 0.893 11 R CA 0.000 55.632 56.100 -0.780 0.000 0.921 11 R CB 0.000 30.103 30.300 -0.329 0.000 0.687 12 I N 3.082 123.505 120.570 -0.245 0.000 2.321 12 I HA 0.372 4.543 4.170 0.000 0.000 0.291 12 I C -0.297 175.865 176.117 0.076 0.000 0.998 12 I CA -1.171 60.106 61.300 -0.039 0.000 1.227 12 I CB 1.109 39.089 38.000 -0.033 0.000 1.368 12 I HN 0.009 nan 8.210 nan 0.000 0.466 13 L N 9.159 130.384 121.223 0.003 0.000 2.399 13 L HA 0.412 4.752 4.340 0.000 0.000 0.265 13 L C -1.167 175.562 176.870 -0.236 0.000 1.089 13 L CA -2.116 52.596 54.840 -0.212 0.000 0.802 13 L CB 0.361 42.330 42.059 -0.150 0.000 1.180 13 L HN 0.244 nan 8.230 nan 0.000 0.454 14 P HA -0.155 nan 4.420 nan 0.000 0.217 14 P C 0.951 178.198 177.300 -0.088 0.000 1.148 14 P CA 1.608 64.597 63.100 -0.185 0.000 0.834 14 P CB 0.307 31.900 31.700 -0.177 0.000 0.783 15 A N -1.036 121.742 122.820 -0.069 0.000 2.255 15 A HA -0.089 4.231 4.320 0.000 0.000 0.206 15 A C 1.443 179.021 177.584 -0.009 0.000 1.193 15 A CA 1.067 53.110 52.037 0.009 0.000 0.794 15 A CB -0.845 18.191 19.000 0.060 0.000 0.794 15 A HN 0.065 nan 8.150 nan 0.000 0.481 16 D N -0.060 120.316 120.400 -0.040 0.000 2.360 16 D HA 0.117 4.757 4.640 0.000 0.000 0.210 16 D C 0.933 177.210 176.300 -0.038 0.000 1.047 16 D CA -0.137 53.841 54.000 -0.037 0.000 0.854 16 D CB -0.048 40.727 40.800 -0.041 0.000 0.936 16 D HN 0.697 nan 8.370 nan 0.000 0.514 17 I N -0.384 120.160 120.570 -0.043 0.000 2.880 17 I HA -0.046 4.124 4.170 0.000 0.000 0.296 17 I C 0.243 176.326 176.117 -0.056 0.000 1.220 17 I CA 0.010 61.283 61.300 -0.045 0.000 1.435 17 I CB 0.310 38.282 38.000 -0.046 0.000 1.339 17 I HN -0.391 nan 8.210 nan 0.000 0.583 18 K N 6.091 126.464 120.400 -0.046 0.000 2.350 18 K HA 0.368 4.688 4.320 0.000 0.000 0.279 18 K C -0.491 176.067 176.600 -0.070 0.000 1.027 18 K CA -0.281 55.979 56.287 -0.046 0.000 0.969 18 K CB 0.671 33.156 32.500 -0.025 0.000 0.954 18 K HN 0.593 nan 8.250 nan 0.000 0.474 19 R N 2.444 122.885 120.500 -0.098 0.000 2.476 19 R HA 0.149 4.489 4.340 0.000 0.000 0.305 19 R C -0.758 175.552 176.300 0.017 0.000 0.965 19 R CA -0.722 55.287 56.100 -0.151 0.000 0.867 19 R CB 1.647 31.593 30.300 -0.590 0.000 1.176 19 R HN 0.534 nan 8.270 nan 0.000 0.447 20 E N 2.803 123.048 120.200 0.075 0.000 2.223 20 E HA 0.108 4.458 4.350 0.000 0.000 0.282 20 E C -0.197 176.537 176.600 0.225 0.000 1.046 20 E CA -0.349 56.121 56.400 0.116 0.000 0.857 20 E CB 1.975 31.714 29.700 0.064 0.000 1.055 20 E HN 0.197 nan 8.360 nan 0.000 0.409 21 V N 5.416 125.441 119.914 0.185 0.000 2.455 21 V HA 0.139 4.259 4.120 0.000 0.000 0.273 21 V C 0.421 176.517 176.094 0.002 0.000 1.045 21 V CA -0.157 62.188 62.300 0.075 0.000 0.976 21 V CB 0.224 31.946 31.823 -0.170 0.000 0.993 21 V HN 0.428 nan 8.190 nan 0.000 0.475 22 L N 5.754 126.992 121.223 0.024 0.000 2.325 22 L HA 0.598 4.939 4.340 0.000 0.000 0.278 22 L C -0.545 176.316 176.870 -0.016 0.000 1.023 22 L CA -0.815 54.031 54.840 0.011 0.000 0.811 22 L CB 1.780 43.865 42.059 0.044 0.000 1.249 22 L HN 0.351 nan 8.230 nan 0.000 0.431 23 I N 2.413 122.967 120.570 -0.026 0.000 2.315 23 I HA 0.213 4.383 4.170 0.000 0.000 0.291 23 I C 0.696 176.811 176.117 -0.004 0.000 1.006 23 I CA 0.039 61.319 61.300 -0.032 0.000 1.265 23 I CB 1.328 39.300 38.000 -0.046 0.000 1.387 23 I HN 0.771 nan 8.210 nan 0.000 0.475 24 K N 3.169 123.574 120.400 0.008 0.000 2.108 24 K HA 0.026 4.346 4.320 0.000 0.000 0.204 24 K C 0.091 176.698 176.600 0.012 0.000 1.036 24 K CA 0.582 56.879 56.287 0.017 0.000 0.965 24 K CB 0.408 32.927 32.500 0.031 0.000 0.804 24 K HN 0.506 nan 8.250 nan 0.000 0.454 25 D N 1.091 121.499 120.400 0.013 0.000 2.472 25 D HA 0.080 4.720 4.640 0.000 0.000 0.234 25 D C -0.250 176.050 176.300 0.000 0.000 1.088 25 D CA -0.023 53.984 54.000 0.011 0.000 0.882 25 D CB 1.546 42.360 40.800 0.023 0.000 1.037 25 D HN 0.053 nan 8.370 nan 0.000 0.520 26 E N 1.347 121.542 120.200 -0.007 0.000 2.265 26 E HA -0.071 4.279 4.350 0.000 0.000 0.196 26 E C 1.088 177.680 176.600 -0.013 0.000 0.996 26 E CA 0.744 57.133 56.400 -0.017 0.000 0.832 26 E CB 0.129 29.818 29.700 -0.017 0.000 0.756 26 E HN 0.364 nan 8.360 nan 0.000 0.491 27 N N 0.341 119.039 118.700 -0.003 0.000 2.373 27 N HA 0.089 4.829 4.740 0.000 0.000 0.181 27 N C -0.037 175.477 175.510 0.007 0.000 1.082 27 N CA 0.420 53.470 53.050 0.000 0.000 0.885 27 N CB 0.225 38.715 38.487 0.005 0.000 0.977 27 N HN 0.066 nan 8.380 nan 0.000 0.462 28 A N 1.509 124.337 122.820 0.014 0.000 2.522 28 A HA 0.131 4.452 4.320 0.000 0.000 0.256 28 A C 0.150 177.748 177.584 0.023 0.000 1.086 28 A CA 0.277 52.331 52.037 0.030 0.000 0.763 28 A CB 0.083 19.108 19.000 0.041 0.000 1.024 28 A HN 0.204 nan 8.150 nan 0.000 0.502 29 E N 0.836 121.054 120.200 0.030 0.000 2.263 29 E HA 0.559 4.909 4.350 0.000 0.000 0.264 29 E C -0.647 175.980 176.600 0.045 0.000 0.923 29 E CA -0.743 55.668 56.400 0.017 0.000 0.802 29 E CB 1.937 31.632 29.700 -0.008 0.000 1.228 29 E HN 0.507 nan 8.360 nan 0.000 0.417 30 T N 0.747 115.323 114.554 0.035 0.000 2.823 30 T HA 0.223 4.573 4.350 0.000 0.000 0.279 30 T C -0.700 173.978 174.700 -0.037 0.000 0.998 30 T CA -0.664 61.480 62.100 0.074 0.000 0.994 30 T CB 0.488 69.433 68.868 0.129 0.000 0.960 30 T HN 0.483 nan 8.240 nan 0.000 0.448 31 N N 5.403 124.035 118.700 -0.112 0.000 2.401 31 N HA 0.219 4.959 4.740 0.000 0.000 0.255 31 N C -1.319 173.976 175.510 -0.359 0.000 1.110 31 N CA -1.956 50.842 53.050 -0.421 0.000 0.949 31 N CB 1.087 38.904 38.487 -1.116 0.000 1.110 31 N HN 0.401 nan 8.380 nan 0.000 0.490 32 P HA -0.137 nan 4.420 nan 0.000 0.223 32 P C -0.085 177.031 177.300 -0.307 0.000 1.144 32 P CA 1.063 64.020 63.100 -0.239 0.000 0.783 32 P CB 0.320 31.906 31.700 -0.189 0.000 0.771 33 D N -1.723 118.426 120.400 -0.418 0.000 2.317 33 D HA -0.057 4.583 4.640 0.000 0.000 0.211 33 D C 0.499 176.621 176.300 -0.297 0.000 0.966 33 D CA 0.736 54.510 54.000 -0.377 0.000 0.876 33 D CB -0.129 40.436 40.800 -0.391 0.000 0.927 33 D HN 0.234 nan 8.370 nan 0.000 0.519 34 W N 1.227 122.261 121.300 -0.443 0.000 2.469 34 W HA 0.520 5.181 4.660 0.000 0.000 0.320 34 W C 1.126 177.078 176.519 -0.946 0.000 1.086 34 W CA -0.986 55.918 57.345 -0.735 0.000 1.211 34 W CB 0.403 29.363 29.460 -0.832 0.000 1.298 34 W HN 0.014 nan 8.180 nan 0.000 0.525 35 G N 1.721 110.038 108.800 -0.805 0.000 2.855 35 G HA2 -0.193 3.767 3.960 0.000 0.000 0.352 35 G HA3 -0.193 3.767 3.960 0.000 0.000 0.352 35 G C -1.549 172.774 174.900 -0.961 0.000 1.415 35 G CA -0.902 43.847 45.100 -0.585 0.000 0.871 35 G HN 0.338 nan 8.290 nan 0.000 0.543 36 F N 1.395 120.964 119.950 -0.634 0.000 2.676 36 F HA 0.435 4.962 4.527 -0.000 0.000 0.371 36 F C -1.692 173.971 175.800 -0.228 0.000 1.141 36 F CA -1.519 56.153 58.000 -0.547 0.000 1.133 36 F CB 2.196 40.671 39.000 -0.874 0.000 1.376 36 F HN 0.310 nan 8.300 nan 0.000 0.491 37 P HA 0.035 nan 4.420 nan 0.000 0.267 37 P C -2.194 175.161 177.300 0.091 0.000 1.200 37 P CA -0.889 62.263 63.100 0.086 0.000 0.772 37 P CB 0.830 32.558 31.700 0.047 0.000 0.855 38 P HA -0.205 nan 4.420 nan 0.000 0.216 38 P C 0.493 177.827 177.300 0.056 0.000 1.167 38 P CA 1.780 64.952 63.100 0.121 0.000 0.933 38 P CB -0.092 31.676 31.700 0.113 0.000 0.793 39 E N -0.521 119.688 120.200 0.014 0.000 1.892 39 E HA 0.070 4.420 4.350 0.000 0.000 0.271 39 E C 0.781 177.364 176.600 -0.027 0.000 1.146 39 E CA 0.314 56.690 56.400 -0.041 0.000 1.096 39 E CB -0.336 29.334 29.700 -0.050 0.000 1.155 39 E HN 0.301 nan 8.360 nan 0.000 0.458 40 K N 1.350 121.742 120.400 -0.013 0.000 2.084 40 K HA 0.039 4.359 4.320 0.000 0.000 0.146 40 K C -0.150 176.486 176.600 0.060 0.000 2.005 40 K CA -0.196 56.098 56.287 0.012 0.000 1.016 40 K CB 0.322 32.827 32.500 0.008 0.000 1.999 40 K HN 0.069 nan 8.250 nan 0.000 0.451 41 R N 3.451 123.981 120.500 0.050 0.000 2.421 41 R HA 0.162 4.502 4.340 0.000 0.000 0.305 41 R C -2.334 173.976 176.300 0.016 0.000 1.039 41 R CA -1.459 54.670 56.100 0.048 0.000 1.003 41 R CB 0.397 30.763 30.300 0.111 0.000 0.959 41 R HN 0.121 nan 8.270 nan 0.000 0.427 42 P HA -0.111 nan 4.420 nan 0.000 0.266 42 P C 0.759 178.088 177.300 0.048 0.000 1.193 42 P CA -0.015 63.097 63.100 0.020 0.000 0.770 42 P CB 0.573 32.288 31.700 0.024 0.000 0.836 43 I N 2.454 123.034 120.570 0.016 0.000 2.185 43 I HA -0.324 3.846 4.170 0.000 0.000 0.246 43 I C 1.827 177.992 176.117 0.080 0.000 1.088 43 I CA 2.024 63.310 61.300 -0.024 0.000 1.347 43 I CB -0.529 37.309 38.000 -0.272 0.000 1.041 43 I HN 0.328 nan 8.210 nan 0.000 0.415 44 E N -0.263 120.027 120.200 0.149 0.000 2.110 44 E HA -0.246 4.105 4.350 0.000 0.000 0.193 44 E C 2.193 178.905 176.600 0.186 0.000 0.988 44 E CA 1.751 58.279 56.400 0.213 0.000 0.804 44 E CB -0.452 29.388 29.700 0.233 0.000 0.745 44 E HN 0.614 nan 8.360 nan 0.000 0.458 45 M N -0.229 119.480 119.600 0.182 0.000 2.236 45 M HA -0.147 4.333 4.480 0.000 0.000 0.266 45 M C 2.269 178.795 176.300 0.376 0.000 1.070 45 M CA 1.453 56.916 55.300 0.271 0.000 1.137 45 M CB -0.091 32.595 32.600 0.143 0.000 1.378 45 M HN 0.249 nan 8.290 nan 0.000 0.426 46 H N 0.672 119.837 119.070 0.159 0.000 2.290 46 H HA -0.182 4.374 4.556 0.000 0.000 0.298 46 H C 1.875 177.275 175.328 0.122 0.000 1.087 46 H CA 2.476 58.603 56.048 0.131 0.000 1.291 46 H CB -0.148 29.627 29.762 0.022 0.000 1.369 46 H HN 0.446 nan 8.280 nan 0.000 0.492 47 I N 1.129 121.696 120.570 -0.004 0.000 2.163 47 I HA -0.312 3.858 4.170 0.000 0.000 0.243 47 I C 2.802 178.892 176.117 -0.045 0.000 1.085 47 I CA 1.122 62.394 61.300 -0.046 0.000 1.347 47 I CB -0.381 37.699 38.000 0.134 0.000 1.044 47 I HN 0.311 nan 8.210 nan 0.000 0.408 48 Q N 0.197 119.984 119.800 -0.022 0.000 2.217 48 Q HA -0.170 4.170 4.340 0.000 0.000 0.209 48 Q C 1.042 176.738 176.000 -0.507 0.000 0.988 48 Q CA 1.746 57.391 55.803 -0.264 0.000 0.878 48 Q CB -0.245 28.296 28.738 -0.329 0.000 0.909 48 Q HN 0.516 nan 8.270 nan 0.000 0.424 49 F N -0.494 119.475 119.950 0.032 0.000 2.908 49 F HA 0.423 4.950 4.527 -0.000 0.000 0.328 49 F C 0.880 176.656 175.800 -0.040 0.000 1.211 49 F CA -0.497 57.522 58.000 0.031 0.000 1.291 49 F CB 0.712 39.782 39.000 0.118 0.000 0.962 49 F HN -0.193 nan 8.300 nan 0.000 0.505 50 G N -0.018 108.768 108.800 -0.024 0.000 2.489 50 G HA2 0.689 4.649 3.960 0.000 0.000 0.327 50 G HA3 0.689 4.649 3.960 0.000 0.000 0.327 50 G C -1.507 173.351 174.900 -0.071 0.000 1.189 50 G CA -0.761 44.265 45.100 -0.122 0.000 0.962 50 G HN -0.072 nan 8.290 nan 0.000 0.486 51 V N 0.880 120.764 119.914 -0.049 0.000 2.686 51 V HA 0.401 4.521 4.120 0.000 0.000 0.306 51 V C -0.460 175.621 176.094 -0.021 0.000 1.065 51 V CA -0.555 61.734 62.300 -0.019 0.000 0.894 51 V CB 1.830 33.703 31.823 0.083 0.000 1.004 51 V HN 0.655 nan 8.190 nan 0.000 0.424 52 I N 3.259 123.783 120.570 -0.077 0.000 2.331 52 I HA 0.346 4.516 4.170 0.000 0.000 0.292 52 I C 0.606 176.663 176.117 -0.100 0.000 0.998 52 I CA -0.090 61.172 61.300 -0.064 0.000 1.267 52 I CB 1.023 38.982 38.000 -0.069 0.000 1.386 52 I HN 0.677 nan 8.210 nan 0.000 0.476 53 N N 6.936 125.640 118.700 0.006 0.000 2.807 53 N HA 0.183 4.923 4.740 0.000 0.000 0.259 53 N C -0.769 174.734 175.510 -0.012 0.000 1.149 53 N CA -0.589 52.472 53.050 0.018 0.000 1.042 53 N CB 0.430 39.060 38.487 0.239 0.000 1.367 53 N HN 0.409 nan 8.380 nan 0.000 0.516 54 L N 2.493 123.673 121.223 -0.073 0.000 2.349 54 L HA 0.190 4.530 4.340 0.000 0.000 0.275 54 L C -0.062 176.783 176.870 -0.042 0.000 1.115 54 L CA -0.117 54.694 54.840 -0.049 0.000 0.820 54 L CB 1.024 43.042 42.059 -0.068 0.000 1.135 54 L HN 0.321 nan 8.230 nan 0.000 0.445 55 D N 5.047 125.438 120.400 -0.014 0.000 2.468 55 D HA 0.057 4.697 4.640 0.000 0.000 0.218 55 D C -0.220 176.073 176.300 -0.011 0.000 1.155 55 D CA -0.180 53.814 54.000 -0.010 0.000 0.924 55 D CB 0.288 41.096 40.800 0.012 0.000 1.029 55 D HN 0.413 nan 8.370 nan 0.000 0.515 56 K N 4.716 125.091 120.400 -0.041 0.000 2.447 56 K HA 0.128 4.448 4.320 0.000 0.000 0.281 56 K C -2.258 174.333 176.600 -0.016 0.000 1.031 56 K CA -1.058 55.199 56.287 -0.050 0.000 1.019 56 K CB 0.688 33.128 32.500 -0.101 0.000 0.918 56 K HN 0.268 nan 8.250 nan 0.000 0.476 57 P HA 0.203 nan 4.420 nan 0.000 0.276 57 P C -2.715 174.596 177.300 0.018 0.000 1.244 57 P CA -1.764 61.361 63.100 0.042 0.000 0.801 57 P CB 0.548 32.307 31.700 0.100 0.000 1.006 58 P HA 0.189 nan 4.420 nan 0.000 0.271 58 P C 0.685 178.003 177.300 0.031 0.000 1.218 58 P CA 0.730 63.839 63.100 0.015 0.000 0.780 58 P CB 0.500 32.211 31.700 0.019 0.000 0.901 59 G N 2.283 111.093 108.800 0.018 0.000 1.929 59 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 59 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 59 G C -2.597 172.314 174.900 0.017 0.000 2.200 59 G CA -0.293 44.831 45.100 0.040 0.000 1.552 59 G HN 0.599 nan 8.290 nan 0.000 0.498 60 P HA 0.370 nan 4.420 nan 0.000 0.272 60 P C 0.474 177.671 177.300 -0.172 0.000 1.240 60 P CA 1.021 64.068 63.100 -0.088 0.000 0.791 60 P CB 0.506 32.038 31.700 -0.281 0.000 0.978 61 T N -2.161 112.271 114.554 -0.203 0.000 2.813 61 T HA 0.099 4.449 4.350 0.000 0.000 0.297 61 T C 1.436 175.931 174.700 -0.343 0.000 1.036 61 T CA -0.288 61.662 62.100 -0.251 0.000 1.044 61 T CB -0.164 68.564 68.868 -0.235 0.000 0.993 61 T HN 0.262 nan 8.240 nan 0.000 0.535 62 S N 0.327 115.782 115.700 -0.409 0.000 2.383 62 S HA -0.130 4.340 4.470 0.000 0.000 0.229 62 S C 1.745 176.186 174.600 -0.265 0.000 1.030 62 S CA 1.414 59.324 58.200 -0.482 0.000 1.002 62 S CB -0.727 62.010 63.200 -0.772 0.000 0.829 62 S HN 0.872 nan 8.310 nan 0.000 0.467 63 H N 0.703 119.716 119.070 -0.096 0.000 2.389 63 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 63 H C 2.317 177.541 175.328 -0.173 0.000 1.081 63 H CA 1.104 57.147 56.048 -0.009 0.000 1.345 63 H CB 0.007 29.779 29.762 0.017 0.000 1.393 63 H HN 0.440 nan 8.280 nan 0.000 0.520 64 E N 0.600 120.677 120.200 -0.206 0.000 2.051 64 E HA -0.146 4.204 4.350 0.000 0.000 0.192 64 E C 2.393 178.368 176.600 -1.042 0.000 0.991 64 E CA 1.219 57.309 56.400 -0.516 0.000 0.799 64 E CB 0.001 29.394 29.700 -0.512 0.000 0.748 64 E HN 0.167 nan 8.360 nan 0.000 0.449 65 V N 0.915 120.262 119.914 -0.946 0.000 2.324 65 V HA -0.259 3.861 4.120 0.000 0.000 0.250 65 V C 2.289 178.167 176.094 -0.361 0.000 1.060 65 V CA 1.496 63.309 62.300 -0.812 0.000 1.042 65 V CB -0.362 31.180 31.823 -0.468 0.000 0.650 65 V HN 0.154 nan 8.190 nan 0.000 0.450 66 V N 0.048 119.843 119.914 -0.199 0.000 2.453 66 V HA -0.187 3.933 4.120 0.000 0.000 0.247 66 V C 2.671 178.742 176.094 -0.038 0.000 1.048 66 V CA 1.687 63.956 62.300 -0.052 0.000 1.049 66 V CB -1.089 30.767 31.823 0.055 0.000 0.672 66 V HN 0.556 nan 8.190 nan 0.000 0.457 67 A N -0.237 122.539 122.820 -0.074 0.000 1.940 67 A HA -0.227 4.093 4.320 0.000 0.000 0.219 67 A C 1.940 179.618 177.584 0.157 0.000 1.176 67 A CA 2.023 54.069 52.037 0.015 0.000 0.631 67 A CB -0.675 18.336 19.000 0.019 0.000 0.814 67 A HN 0.664 nan 8.150 nan 0.000 0.446 68 W N -0.276 121.014 121.300 -0.016 0.000 2.381 68 W HA -0.028 4.633 4.660 0.001 0.000 0.301 68 W C 2.096 178.578 176.519 -0.062 0.000 1.205 68 W CA 0.237 57.559 57.345 -0.038 0.000 1.285 68 W CB -1.441 27.993 29.460 -0.044 0.000 1.133 68 W HN 0.279 nan 8.180 nan 0.000 0.521 69 I N 0.777 121.443 120.570 0.159 0.000 2.163 69 I HA -0.350 3.820 4.170 0.000 0.000 0.243 69 I C 2.472 178.586 176.117 -0.006 0.000 1.085 69 I CA 1.607 62.933 61.300 0.043 0.000 1.347 69 I CB -0.530 37.479 38.000 0.014 0.000 1.044 69 I HN -0.079 nan 8.210 nan 0.000 0.408 70 K N 0.926 121.333 120.400 0.012 0.000 2.032 70 K HA -0.268 4.052 4.320 0.000 0.000 0.209 70 K C 2.124 178.717 176.600 -0.012 0.000 1.048 70 K CA 2.048 58.332 56.287 -0.004 0.000 0.927 70 K CB -0.275 32.228 32.500 0.004 0.000 0.712 70 K HN 0.337 nan 8.250 nan 0.000 0.441 71 K N 1.319 121.731 120.400 0.019 0.000 2.062 71 K HA -0.060 4.260 4.320 0.000 0.000 0.205 71 K C 1.861 178.441 176.600 -0.034 0.000 1.051 71 K CA 1.273 57.568 56.287 0.012 0.000 0.941 71 K CB -0.260 32.269 32.500 0.050 0.000 0.719 71 K HN 0.052 nan 8.250 nan 0.000 0.440 72 I N 0.944 121.472 120.570 -0.071 0.000 2.353 72 I HA -0.135 4.035 4.170 0.000 0.000 0.248 72 I C 1.793 177.640 176.117 -0.449 0.000 1.119 72 I CA 0.951 62.146 61.300 -0.175 0.000 1.417 72 I CB -0.113 37.785 38.000 -0.169 0.000 1.078 72 I HN 0.126 nan 8.210 nan 0.000 0.421 73 L N 0.136 121.083 121.223 -0.459 0.000 2.592 73 L HA 0.143 4.483 4.340 0.000 0.000 0.227 73 L C 0.043 176.775 176.870 -0.228 0.000 1.127 73 L CA 0.082 54.503 54.840 -0.700 0.000 0.884 73 L CB -0.605 41.230 42.059 -0.372 0.000 1.065 73 L HN 0.337 nan 8.230 nan 0.000 0.457 74 N N 1.805 120.443 118.700 -0.104 0.000 2.671 74 N HA -0.154 4.586 4.740 0.000 0.000 0.261 74 N C -0.718 174.805 175.510 0.023 0.000 1.053 74 N CA 0.525 53.575 53.050 0.001 0.000 0.732 74 N CB -1.005 37.517 38.487 0.057 0.000 0.887 74 N HN 0.306 nan 8.380 nan 0.000 0.546 75 L N 0.310 121.534 121.223 0.003 0.000 2.334 75 L HA 0.301 4.641 4.340 0.000 0.000 0.276 75 L C 1.637 178.507 176.870 0.000 0.000 1.014 75 L CA -0.664 54.181 54.840 0.010 0.000 0.815 75 L CB 1.637 43.697 42.059 0.001 0.000 1.268 75 L HN 0.073 nan 8.230 nan 0.000 0.428 76 E N 0.899 121.097 120.200 -0.003 0.000 2.107 76 E HA 0.017 4.367 4.350 0.000 0.000 0.191 76 E C 0.163 176.750 176.600 -0.021 0.000 0.982 76 E CA 1.066 57.459 56.400 -0.011 0.000 0.809 76 E CB 0.477 30.170 29.700 -0.012 0.000 0.756 76 E HN 0.306 nan 8.360 nan 0.000 0.459 77 K N -0.726 119.657 120.400 -0.028 0.000 2.527 77 K HA 0.642 4.962 4.320 0.000 0.000 0.260 77 K C -1.987 174.589 176.600 -0.040 0.000 0.937 77 K CA -0.546 55.718 56.287 -0.038 0.000 0.826 77 K CB 2.235 34.709 32.500 -0.044 0.000 1.359 77 K HN -0.001 nan 8.250 nan 0.000 0.434 78 A N 1.256 124.049 122.820 -0.046 0.000 2.566 78 A HA 0.716 5.036 4.320 0.000 0.000 0.297 78 A C -1.225 176.320 177.584 -0.066 0.000 1.059 78 A CA -0.460 51.549 52.037 -0.048 0.000 0.691 78 A CB 1.836 20.816 19.000 -0.034 0.000 1.282 78 A HN 0.673 nan 8.150 nan 0.000 0.401 79 G N 0.717 109.473 108.800 -0.075 0.000 2.566 79 G HA2 0.623 4.583 3.960 0.000 0.000 0.311 79 G HA3 0.623 4.583 3.960 0.000 0.000 0.311 79 G C -0.796 174.046 174.900 -0.095 0.000 1.322 79 G CA -0.507 44.516 45.100 -0.127 0.000 0.969 79 G HN 1.435 nan 8.290 nan 0.000 0.490 80 H N -0.119 118.919 119.070 -0.054 0.000 2.496 80 H HA 0.772 5.328 4.556 0.000 0.000 0.342 80 H C 0.890 176.182 175.328 -0.060 0.000 1.170 80 H CA -0.309 55.696 56.048 -0.073 0.000 1.274 80 H CB 1.018 30.741 29.762 -0.064 0.000 1.538 80 H HN 0.638 nan 8.280 nan 0.000 0.542 81 G N 0.153 109.026 108.800 0.121 0.000 2.481 81 G HA2 0.311 4.271 3.960 0.000 0.000 0.251 81 G HA3 0.311 4.271 3.960 0.000 0.000 0.251 81 G C 0.365 175.380 174.900 0.191 0.000 1.492 81 G CA -0.642 44.506 45.100 0.080 0.000 1.060 81 G HN 0.937 nan 8.290 nan 0.000 0.553 82 G N -0.474 108.378 108.800 0.086 0.000 2.178 82 G HA2 0.324 4.284 3.960 0.000 0.000 0.244 82 G HA3 0.324 4.284 3.960 0.000 0.000 0.244 82 G C 0.405 175.345 174.900 0.067 0.000 1.213 82 G CA 0.261 45.408 45.100 0.079 0.000 0.912 82 G HN 0.531 nan 8.290 nan 0.000 0.474 83 T N 3.661 118.275 114.554 0.100 0.000 2.829 83 T HA 0.165 4.515 4.350 0.000 0.000 0.293 83 T C 0.864 175.513 174.700 -0.086 0.000 0.970 83 T CA 0.223 62.308 62.100 -0.025 0.000 1.168 83 T CB 0.345 69.250 68.868 0.062 0.000 0.911 83 T HN 0.278 nan 8.240 nan 0.000 0.535 84 L N 3.396 124.518 121.223 -0.169 0.000 2.334 84 L HA 0.344 4.684 4.340 0.000 0.000 0.277 84 L C 0.710 177.505 176.870 -0.125 0.000 1.075 84 L CA -1.123 53.657 54.840 -0.101 0.000 0.804 84 L CB 0.639 42.641 42.059 -0.094 0.000 1.174 84 L HN 0.513 nan 8.230 nan 0.000 0.438 85 D N 3.073 123.432 120.400 -0.068 0.000 2.378 85 D HA 0.028 4.668 4.640 0.000 0.000 0.238 85 D C -1.397 174.854 176.300 -0.081 0.000 1.180 85 D CA -1.288 52.672 54.000 -0.067 0.000 0.895 85 D CB 0.649 41.432 40.800 -0.028 0.000 1.192 85 D HN 0.262 nan 8.370 nan 0.000 0.438 86 P HA -0.164 nan 4.420 nan 0.000 0.216 86 P C 0.772 178.047 177.300 -0.041 0.000 1.154 86 P CA 1.729 64.787 63.100 -0.070 0.000 0.865 86 P CB 0.234 31.904 31.700 -0.050 0.000 0.789 87 K N -1.192 119.193 120.400 -0.025 0.000 2.459 87 K HA 0.095 4.415 4.320 0.000 0.000 0.193 87 K C 0.214 176.811 176.600 -0.006 0.000 1.030 87 K CA 0.147 56.429 56.287 -0.008 0.000 1.026 87 K CB 0.068 32.568 32.500 0.000 0.000 0.809 87 K HN 0.038 nan 8.250 nan 0.000 0.504 88 V N 2.108 122.013 119.914 -0.014 0.000 2.509 88 V HA 0.079 4.200 4.120 0.000 0.000 0.284 88 V C 0.390 176.477 176.094 -0.011 0.000 1.047 88 V CA -0.601 61.698 62.300 -0.001 0.000 0.952 88 V CB 1.403 33.233 31.823 0.013 0.000 0.988 88 V HN 0.216 nan 8.190 nan 0.000 0.469 89 S N 3.305 119.005 115.700 -0.000 0.000 2.745 89 S HA 1.000 5.471 4.470 0.000 0.000 0.292 89 S C 0.147 174.737 174.600 -0.016 0.000 1.133 89 S CA 0.151 58.345 58.200 -0.010 0.000 0.998 89 S CB 1.860 65.060 63.200 0.001 0.000 1.087 89 S HN 2.054 nan 8.310 nan 0.000 0.551 90 G N -0.640 108.143 108.800 -0.029 0.000 2.352 90 G HA2 -0.007 3.953 3.960 0.000 0.000 0.324 90 G HA3 -0.007 3.953 3.960 0.000 0.000 0.324 90 G C -0.809 174.053 174.900 -0.064 0.000 1.249 90 G CA -0.512 44.563 45.100 -0.042 0.000 1.053 90 G HN 1.524 nan 8.290 nan 0.000 0.492 91 V N 0.624 120.492 119.914 -0.078 0.000 2.452 91 V HA 0.332 4.452 4.120 0.000 0.000 0.286 91 V C 0.468 176.490 176.094 -0.120 0.000 0.995 91 V CA 1.014 63.265 62.300 -0.081 0.000 1.116 91 V CB 0.601 32.387 31.823 -0.062 0.000 0.954 91 V HN 0.980 nan 8.190 nan 0.000 0.473 92 L N 9.697 130.837 121.223 -0.138 0.000 2.442 92 L HA 0.586 4.926 4.340 0.000 0.000 0.261 92 L C -2.555 174.177 176.870 -0.231 0.000 1.000 92 L CA -1.676 53.059 54.840 -0.174 0.000 0.882 92 L CB 1.980 43.931 42.059 -0.179 0.000 1.207 92 L HN 0.354 nan 8.230 nan 0.000 0.443 93 P HA 0.183 nan 4.420 nan 0.000 0.271 93 P C -1.148 175.978 177.300 -0.291 0.000 1.220 93 P CA -0.013 62.746 63.100 -0.569 0.000 0.768 93 P CB 1.038 32.197 31.700 -0.903 0.000 0.848 94 V N 3.341 123.110 119.914 -0.243 0.000 2.376 94 V HA 0.566 4.686 4.120 0.000 0.000 0.287 94 V C 0.265 176.289 176.094 -0.117 0.000 1.015 94 V CA -0.858 61.371 62.300 -0.118 0.000 0.834 94 V CB 1.193 32.973 31.823 -0.071 0.000 1.001 94 V HN 0.598 nan 8.190 nan 0.000 0.428 95 A N 6.512 129.277 122.820 -0.092 0.000 2.309 95 A HA 0.867 5.187 4.320 0.000 0.000 0.298 95 A C -0.530 177.022 177.584 -0.054 0.000 1.165 95 A CA -0.381 51.616 52.037 -0.066 0.000 0.821 95 A CB 0.472 19.444 19.000 -0.046 0.000 1.102 95 A HN 0.818 nan 8.150 nan 0.000 0.500 96 L N 2.536 123.725 121.223 -0.056 0.000 2.329 96 L HA 0.451 4.791 4.340 0.000 0.000 0.279 96 L C 0.643 177.467 176.870 -0.077 0.000 1.014 96 L CA -0.749 54.056 54.840 -0.059 0.000 0.814 96 L CB 1.072 43.097 42.059 -0.057 0.000 1.257 96 L HN 0.947 nan 8.230 nan 0.000 0.424 97 E N 1.859 122.015 120.200 -0.074 0.000 3.287 97 E HA -0.337 4.013 4.350 0.000 0.000 0.405 97 E C 0.903 177.429 176.600 -0.124 0.000 1.541 97 E CA 1.857 58.196 56.400 -0.102 0.000 1.405 97 E CB -0.605 29.016 29.700 -0.131 0.000 1.576 97 E HN 0.680 nan 8.360 nan 0.000 0.474 98 K N 1.100 121.354 120.400 -0.243 0.000 2.439 98 K HA 0.126 4.446 4.320 0.000 0.000 0.197 98 K C 1.710 178.291 176.600 -0.031 0.000 1.041 98 K CA 0.843 56.990 56.287 -0.234 0.000 0.970 98 K CB 0.013 32.167 32.500 -0.576 0.000 0.773 98 K HN 0.399 nan 8.250 nan 0.000 0.479 99 A N 0.736 123.534 122.820 -0.038 0.000 2.275 99 A HA 0.028 4.348 4.320 0.000 0.000 0.212 99 A C 1.755 179.380 177.584 0.067 0.000 1.201 99 A CA 0.383 52.455 52.037 0.059 0.000 0.843 99 A CB -0.281 18.726 19.000 0.011 0.000 0.873 99 A HN 0.099 nan 8.150 nan 0.000 0.492 100 T N 0.343 114.928 114.554 0.052 0.000 2.759 100 T HA -0.179 4.172 4.350 0.000 0.000 0.269 100 T C 1.898 176.648 174.700 0.084 0.000 1.042 100 T CA 1.720 63.838 62.100 0.030 0.000 1.140 100 T CB -0.234 68.630 68.868 -0.007 0.000 0.864 100 T HN 0.569 nan 8.240 nan 0.000 0.455 101 R N 1.000 121.624 120.500 0.206 0.000 2.280 101 R HA 0.020 4.360 4.340 0.000 0.000 0.207 101 R C 2.474 178.971 176.300 0.329 0.000 1.043 101 R CA 0.628 56.880 56.100 0.254 0.000 1.006 101 R CB -0.495 29.934 30.300 0.214 0.000 0.885 101 R HN 0.443 nan 8.270 nan 0.000 0.467 102 V N -0.920 119.116 119.914 0.204 0.000 2.867 102 V HA -0.175 3.946 4.120 0.000 0.000 0.260 102 V C 2.259 178.390 176.094 0.060 0.000 1.099 102 V CA 1.438 63.734 62.300 -0.007 0.000 1.122 102 V CB -1.061 30.613 31.823 -0.248 0.000 0.708 102 V HN 0.170 nan 8.190 nan 0.000 0.490 103 V N 0.642 120.590 119.914 0.057 0.000 2.546 103 V HA -0.347 3.773 4.120 0.000 0.000 0.254 103 V C 2.651 178.786 176.094 0.068 0.000 1.076 103 V CA 2.362 64.686 62.300 0.041 0.000 1.087 103 V CB -1.673 30.152 31.823 0.003 0.000 0.674 103 V HN 0.805 nan 8.190 nan 0.000 0.470 104 Q N 1.523 121.375 119.800 0.088 0.000 2.364 104 Q HA -0.033 4.308 4.340 0.000 0.000 0.209 104 Q C 2.010 178.071 176.000 0.102 0.000 0.977 104 Q CA 1.799 57.655 55.803 0.088 0.000 0.885 104 Q CB -0.473 28.320 28.738 0.092 0.000 0.941 104 Q HN 0.671 nan 8.270 nan 0.000 0.464 105 A N 0.125 123.020 122.820 0.125 0.000 2.123 105 A HA 0.082 4.402 4.320 0.000 0.000 0.214 105 A C 1.691 179.437 177.584 0.269 0.000 1.152 105 A CA 0.359 52.495 52.037 0.165 0.000 0.728 105 A CB 0.125 19.212 19.000 0.146 0.000 0.814 105 A HN 0.299 nan 8.150 nan 0.000 0.464 106 L N -1.017 120.314 121.223 0.181 0.000 2.265 106 L HA 0.221 4.561 4.340 0.000 0.000 0.195 106 L C 2.271 179.192 176.870 0.086 0.000 1.083 106 L CA 1.065 55.983 54.840 0.130 0.000 0.798 106 L CB -1.310 40.804 42.059 0.093 0.000 0.989 106 L HN 0.291 nan 8.230 nan 0.000 0.472 107 L N 0.758 122.022 121.223 0.069 0.000 2.034 107 L HA -0.239 4.101 4.340 0.000 0.000 0.217 107 L C -0.441 176.464 176.870 0.059 0.000 1.077 107 L CA 1.877 56.748 54.840 0.053 0.000 0.769 107 L CB -1.752 40.334 42.059 0.045 0.000 0.890 107 L HN 0.303 nan 8.230 nan 0.000 0.435 108 P HA 0.056 nan 4.420 nan 0.000 0.245 108 P C 0.291 177.648 177.300 0.096 0.000 1.206 108 P CA 0.623 63.770 63.100 0.078 0.000 0.781 108 P CB 0.031 31.777 31.700 0.077 0.000 0.994 109 A N 0.586 123.468 122.820 0.103 0.000 2.313 109 A HA 0.531 4.851 4.320 0.000 0.000 0.261 109 A C 0.942 178.566 177.584 0.068 0.000 1.090 109 A CA 0.026 52.119 52.037 0.094 0.000 0.807 109 A CB -0.464 18.564 19.000 0.047 0.000 1.055 109 A HN 0.190 nan 8.150 nan 0.000 0.492 110 G N 0.439 109.274 108.800 0.059 0.000 2.544 110 G HA2 0.483 4.443 3.960 0.000 0.000 0.242 110 G HA3 0.483 4.443 3.960 0.000 0.000 0.242 110 G C -0.281 174.637 174.900 0.030 0.000 1.247 110 G CA -0.393 44.757 45.100 0.084 0.000 0.840 110 G HN 0.666 nan 8.290 nan 0.000 0.578 111 K N 0.531 120.961 120.400 0.050 0.000 2.395 111 K HA 0.505 4.825 4.320 0.000 0.000 0.247 111 K C -0.791 175.764 176.600 -0.075 0.000 0.973 111 K CA -0.771 55.482 56.287 -0.057 0.000 0.828 111 K CB 2.884 35.330 32.500 -0.090 0.000 1.272 111 K HN 0.657 nan 8.250 nan 0.000 0.439 112 E N 1.161 121.229 120.200 -0.220 0.000 2.266 112 E HA 0.420 4.770 4.350 0.000 0.000 0.268 112 E C -1.421 174.933 176.600 -0.410 0.000 0.879 112 E CA -0.607 55.699 56.400 -0.157 0.000 0.762 112 E CB 1.319 31.020 29.700 0.002 0.000 1.199 112 E HN 0.417 nan 8.360 nan 0.000 0.422 113 Y N 0.719 120.985 120.300 -0.056 0.000 2.499 113 Y HA 0.386 4.935 4.550 -0.000 0.000 0.347 113 Y C -0.355 175.467 175.900 -0.129 0.000 0.987 113 Y CA -0.909 57.136 58.100 -0.093 0.000 1.044 113 Y CB 2.016 40.402 38.460 -0.124 0.000 1.245 113 Y HN 0.185 nan 8.280 nan 0.000 0.461 114 V N 2.620 122.537 119.914 0.005 0.000 2.394 114 V HA 0.809 4.929 4.120 0.000 0.000 0.282 114 V C -0.114 175.860 176.094 -0.201 0.000 1.031 114 V CA -0.644 61.592 62.300 -0.107 0.000 0.881 114 V CB 0.783 32.572 31.823 -0.057 0.000 0.982 114 V HN 0.854 nan 8.190 nan 0.000 0.451 115 A N 4.903 127.425 122.820 -0.496 0.000 2.374 115 A HA 0.892 5.212 4.320 0.000 0.000 0.317 115 A C -1.253 176.104 177.584 -0.378 0.000 1.094 115 A CA -0.645 51.079 52.037 -0.520 0.000 0.765 115 A CB 1.610 20.129 19.000 -0.802 0.000 1.268 115 A HN 0.760 nan 8.150 nan 0.000 0.438 116 L N 2.419 123.560 121.223 -0.137 0.000 2.294 116 L HA 0.631 4.972 4.340 0.000 0.000 0.283 116 L C -0.258 176.643 176.870 0.051 0.000 1.015 116 L CA -0.275 54.562 54.840 -0.004 0.000 0.831 116 L CB 1.011 43.075 42.059 0.008 0.000 1.217 116 L HN 0.806 nan 8.230 nan 0.000 0.420 117 M N 4.308 123.998 119.600 0.149 0.000 2.209 117 M HA 0.337 4.817 4.480 0.000 0.000 0.355 117 M C -1.350 174.942 176.300 -0.013 0.000 1.171 117 M CA -0.437 54.915 55.300 0.086 0.000 1.069 117 M CB 0.783 33.483 32.600 0.166 0.000 1.622 117 M HN 0.773 nan 8.290 nan 0.000 0.459 118 H N 4.882 123.794 119.070 -0.263 0.000 2.556 118 H HA 0.475 5.031 4.556 0.000 0.000 0.310 118 H C -1.438 173.756 175.328 -0.224 0.000 1.057 118 H CA -0.335 55.563 56.048 -0.250 0.000 1.264 118 H CB 0.714 30.268 29.762 -0.347 0.000 1.404 118 H HN 0.745 nan 8.280 nan 0.000 0.462 119 L N 5.322 126.233 121.223 -0.519 0.000 2.397 119 L HA 0.141 4.481 4.340 0.000 0.000 0.271 119 L C 0.813 177.512 176.870 -0.284 0.000 1.148 119 L CA -0.036 54.568 54.840 -0.393 0.000 0.825 119 L CB 0.799 42.695 42.059 -0.272 0.000 1.117 119 L HN 0.860 nan 8.230 nan 0.000 0.456 120 H N 0.999 120.006 119.070 -0.105 0.000 2.524 120 H HA 0.306 4.863 4.556 0.000 0.000 0.280 120 H C 0.652 175.965 175.328 -0.026 0.000 1.018 120 H CA -0.168 55.877 56.048 -0.004 0.000 1.165 120 H CB 0.418 30.217 29.762 0.061 0.000 1.411 120 H HN 0.736 nan 8.280 nan 0.000 0.569 121 G N -0.184 108.629 108.800 0.021 0.000 2.547 121 G HA2 0.069 4.029 3.960 0.000 0.000 0.291 121 G HA3 0.069 4.029 3.960 0.000 0.000 0.291 121 G C -1.770 173.107 174.900 -0.037 0.000 1.471 121 G CA -0.904 44.199 45.100 0.004 0.000 0.798 121 G HN -0.007 nan 8.290 nan 0.000 0.504 122 D N -0.077 120.309 120.400 -0.024 0.000 2.304 122 D HA 0.478 5.118 4.640 0.000 0.000 0.250 122 D C -0.165 176.115 176.300 -0.033 0.000 1.107 122 D CA 0.291 54.273 54.000 -0.031 0.000 0.885 122 D CB 2.139 42.930 40.800 -0.015 0.000 1.192 122 D HN 0.184 nan 8.370 nan 0.000 0.436 123 V N 3.490 123.380 119.914 -0.041 0.000 2.733 123 V HA 0.268 4.388 4.120 0.000 0.000 0.306 123 V C -2.225 173.850 176.094 -0.032 0.000 1.084 123 V CA -1.494 60.783 62.300 -0.038 0.000 0.905 123 V CB 2.226 34.017 31.823 -0.054 0.000 1.010 123 V HN 0.457 nan 8.190 nan 0.000 0.424 124 P HA 0.157 nan 4.420 nan 0.000 0.266 124 P C 0.621 177.909 177.300 -0.020 0.000 1.195 124 P CA 0.115 63.205 63.100 -0.017 0.000 0.768 124 P CB 1.079 32.771 31.700 -0.013 0.000 0.838 125 E N 1.376 121.566 120.200 -0.015 0.000 2.118 125 E HA -0.242 4.108 4.350 0.000 0.000 0.195 125 E C 1.317 177.909 176.600 -0.013 0.000 0.992 125 E CA 1.805 58.196 56.400 -0.014 0.000 0.804 125 E CB -0.166 29.530 29.700 -0.006 0.000 0.741 125 E HN 0.637 nan 8.360 nan 0.000 0.458 126 D N 1.107 121.502 120.400 -0.009 0.000 2.123 126 D HA -0.206 4.434 4.640 0.000 0.000 0.196 126 D C 1.770 178.065 176.300 -0.009 0.000 0.992 126 D CA 1.017 55.013 54.000 -0.006 0.000 0.833 126 D CB -0.261 40.537 40.800 -0.003 0.000 0.954 126 D HN -0.088 nan 8.370 nan 0.000 0.455 127 K N 0.374 120.766 120.400 -0.013 0.000 2.026 127 K HA -0.046 4.275 4.320 0.000 0.000 0.208 127 K C 2.353 178.940 176.600 -0.021 0.000 1.048 127 K CA 0.696 56.974 56.287 -0.015 0.000 0.929 127 K CB -0.499 31.991 32.500 -0.018 0.000 0.713 127 K HN 0.302 nan 8.250 nan 0.000 0.439 128 I N 0.946 121.495 120.570 -0.035 0.000 2.118 128 I HA -0.351 3.819 4.170 0.000 0.000 0.241 128 I C 2.369 178.454 176.117 -0.053 0.000 1.070 128 I CA 1.422 62.687 61.300 -0.058 0.000 1.327 128 I CB -0.328 37.632 38.000 -0.068 0.000 1.034 128 I HN 0.106 nan 8.210 nan 0.000 0.405 129 I N -0.082 120.469 120.570 -0.032 0.000 2.179 129 I HA -0.333 3.837 4.170 0.000 0.000 0.242 129 I C 2.702 178.818 176.117 -0.003 0.000 1.088 129 I CA 1.419 62.708 61.300 -0.018 0.000 1.357 129 I CB -0.485 37.514 38.000 -0.002 0.000 1.051 129 I HN 0.315 nan 8.210 nan 0.000 0.409 130 Q N 0.212 120.013 119.800 0.001 0.000 2.029 130 Q HA -0.257 4.083 4.340 0.000 0.000 0.209 130 Q C 2.408 178.423 176.000 0.024 0.000 0.999 130 Q CA 2.517 58.325 55.803 0.009 0.000 0.857 130 Q CB -0.236 28.504 28.738 0.004 0.000 0.926 130 Q HN 0.374 nan 8.270 nan 0.000 0.415 131 V N 0.402 120.333 119.914 0.029 0.000 2.358 131 V HA -0.266 3.854 4.120 0.000 0.000 0.246 131 V C 2.201 178.396 176.094 0.168 0.000 1.047 131 V CA 1.623 63.972 62.300 0.081 0.000 1.035 131 V CB -0.410 31.456 31.823 0.071 0.000 0.658 131 V HN 0.425 nan 8.190 nan 0.000 0.452 132 M N -0.616 119.021 119.600 0.063 0.000 2.213 132 M HA -0.196 4.284 4.480 0.000 0.000 0.263 132 M C 2.297 178.665 176.300 0.113 0.000 1.062 132 M CA 1.663 56.979 55.300 0.028 0.000 1.105 132 M CB -0.446 32.050 32.600 -0.174 0.000 1.385 132 M HN 0.183 nan 8.290 nan 0.000 0.417 133 K N 0.756 121.202 120.400 0.077 0.000 2.103 133 K HA -0.190 4.130 4.320 0.000 0.000 0.207 133 K C 1.457 178.104 176.600 0.079 0.000 1.048 133 K CA 1.448 57.779 56.287 0.075 0.000 0.930 133 K CB 0.028 32.556 32.500 0.047 0.000 0.716 133 K HN 0.422 nan 8.250 nan 0.000 0.444 134 E N -0.807 119.437 120.200 0.072 0.000 2.338 134 E HA -0.141 4.209 4.350 0.000 0.000 0.197 134 E C 1.300 177.829 176.600 -0.117 0.000 1.007 134 E CA 0.615 56.996 56.400 -0.032 0.000 0.849 134 E CB 0.003 29.648 29.700 -0.091 0.000 0.774 134 E HN 0.307 nan 8.360 nan 0.000 0.506 135 F N 1.719 121.648 119.950 -0.035 0.000 2.710 135 F HA 0.044 4.571 4.527 0.000 0.000 0.298 135 F C 0.786 176.567 175.800 -0.032 0.000 1.137 135 F CA 0.159 58.135 58.000 -0.039 0.000 1.444 135 F CB 0.206 39.176 39.000 -0.051 0.000 1.111 135 F HN -0.170 nan 8.300 nan 0.000 0.580 136 E N 0.565 120.837 120.200 0.120 0.000 2.414 136 E HA 0.378 4.728 4.350 0.000 0.000 0.263 136 E C 0.790 177.401 176.600 0.018 0.000 1.000 136 E CA 0.578 57.024 56.400 0.077 0.000 0.914 136 E CB 0.388 30.147 29.700 0.098 0.000 0.948 136 E HN 0.318 nan 8.360 nan 0.000 0.444 137 G N 2.628 111.421 108.800 -0.011 0.000 2.384 137 G HA2 -0.179 3.781 3.960 0.000 0.000 0.204 137 G HA3 -0.179 3.781 3.960 0.000 0.000 0.204 137 G C -0.974 173.881 174.900 -0.075 0.000 1.237 137 G CA -0.924 44.150 45.100 -0.044 0.000 1.060 137 G HN 0.535 nan 8.290 nan 0.000 0.514 138 E N 0.183 120.340 120.200 -0.071 0.000 2.354 138 E HA 0.489 4.839 4.350 0.000 0.000 0.269 138 E C 0.217 176.778 176.600 -0.064 0.000 1.036 138 E CA 0.328 56.685 56.400 -0.072 0.000 0.876 138 E CB 1.136 30.801 29.700 -0.058 0.000 1.009 138 E HN 0.686 nan 8.360 nan 0.000 0.416 139 I N -0.799 119.741 120.570 -0.050 0.000 2.730 139 I HA 0.503 4.673 4.170 0.000 0.000 0.298 139 I C -0.652 175.441 176.117 -0.040 0.000 1.089 139 I CA -1.139 60.137 61.300 -0.041 0.000 1.041 139 I CB 1.559 39.566 38.000 0.012 0.000 1.235 139 I HN 0.315 nan 8.210 nan 0.000 0.423 140 I N 4.451 124.985 120.570 -0.060 0.000 2.336 140 I HA 0.429 4.599 4.170 0.000 0.000 0.292 140 I C -0.362 175.727 176.117 -0.046 0.000 0.991 140 I CA -0.212 61.062 61.300 -0.044 0.000 1.227 140 I CB 1.527 39.500 38.000 -0.046 0.000 1.366 140 I HN 0.726 nan 8.210 nan 0.000 0.466 141 Q N 5.681 125.484 119.800 0.004 0.000 2.511 141 Q HA 0.634 4.974 4.340 0.000 0.000 0.289 141 Q C -1.045 174.982 176.000 0.045 0.000 1.021 141 Q CA -1.244 54.580 55.803 0.035 0.000 0.785 141 Q CB 2.447 31.235 28.738 0.084 0.000 1.472 141 Q HN 0.538 nan 8.270 nan 0.000 0.411 142 R N 1.009 121.528 120.500 0.030 0.000 2.437 142 R HA 0.509 4.849 4.340 0.000 0.000 0.310 142 R C -2.617 173.626 176.300 -0.095 0.000 0.955 142 R CA -1.629 54.467 56.100 -0.007 0.000 0.851 142 R CB 1.200 31.493 30.300 -0.012 0.000 1.161 142 R HN 0.404 nan 8.270 nan 0.000 0.446 143 P HA 0.033 nan 4.420 nan 0.000 0.265 143 P C -2.453 174.605 177.300 -0.403 0.000 1.187 143 P CA -0.661 62.157 63.100 -0.469 0.000 0.766 143 P CB 0.283 31.861 31.700 -0.203 0.000 0.820 144 P HA 0.022 nan 4.420 nan 0.000 0.277 144 P C 0.755 177.934 177.300 -0.202 0.000 1.276 144 P CA -0.418 62.499 63.100 -0.306 0.000 0.788 144 P CB 0.656 32.172 31.700 -0.306 0.000 1.114 145 L N 0.067 121.210 121.223 -0.132 0.000 1.990 145 L HA -0.102 4.238 4.340 0.000 0.000 0.213 145 L C 1.314 178.141 176.870 -0.072 0.000 1.072 145 L CA 1.951 56.739 54.840 -0.086 0.000 0.755 145 L CB -1.291 40.728 42.059 -0.067 0.000 0.889 145 L HN 0.269 nan 8.230 nan 0.000 0.432 146 R N 0.014 120.471 120.500 -0.072 0.000 2.429 146 R HA 0.337 4.677 4.340 0.000 0.000 0.302 146 R C -0.939 175.343 176.300 -0.030 0.000 1.268 146 R CA 0.242 56.319 56.100 -0.040 0.000 1.090 146 R CB -0.233 30.050 30.300 -0.029 0.000 1.102 146 R HN 0.265 nan 8.270 nan 0.000 0.522 147 S N 0.827 116.521 115.700 -0.009 0.000 2.543 147 S HA 0.587 5.057 4.470 0.000 0.000 0.271 147 S C -0.134 174.501 174.600 0.059 0.000 1.148 147 S CA -0.357 57.855 58.200 0.021 0.000 0.914 147 S CB 1.508 64.675 63.200 -0.055 0.000 1.096 147 S HN 0.526 nan 8.310 nan 0.000 0.471 148 A N 3.387 126.271 122.820 0.106 0.000 2.307 148 A HA 0.608 4.928 4.320 0.000 0.000 0.218 148 A C 0.139 177.773 177.584 0.082 0.000 1.228 148 A CA 0.092 52.186 52.037 0.095 0.000 0.857 148 A CB 0.044 19.117 19.000 0.122 0.000 0.897 148 A HN 0.627 nan 8.150 nan 0.000 0.495 149 V N 0.020 119.986 119.914 0.087 0.000 3.078 149 V HA 0.267 4.387 4.120 0.000 0.000 0.311 149 V C -0.774 175.352 176.094 0.054 0.000 1.138 149 V CA -1.265 61.086 62.300 0.083 0.000 1.007 149 V CB 2.184 34.088 31.823 0.135 0.000 1.045 149 V HN 0.183 nan 8.190 nan 0.000 0.432 150 K N 2.516 122.942 120.400 0.044 0.000 2.447 150 K HA 0.158 4.478 4.320 0.000 0.000 0.281 150 K C 0.357 176.969 176.600 0.021 0.000 1.031 150 K CA 0.212 56.515 56.287 0.026 0.000 1.019 150 K CB 0.183 32.697 32.500 0.023 0.000 0.918 150 K HN 0.435 nan 8.250 nan 0.000 0.476 151 R N 3.998 124.498 120.500 -0.001 0.000 4.792 151 R HA 0.009 4.349 4.340 0.000 0.000 0.205 151 R C 0.362 176.657 176.300 -0.010 0.000 1.875 151 R CA 0.016 56.103 56.100 -0.021 0.000 1.588 151 R CB -0.250 30.027 30.300 -0.038 0.000 1.401 151 R HN 0.477 nan 8.270 nan 0.000 0.834 152 R N -0.443 120.061 120.500 0.007 0.000 2.787 152 R HA 0.338 4.678 4.340 0.000 0.000 0.271 152 R C -0.482 175.829 176.300 0.017 0.000 0.993 152 R CA -1.157 54.949 56.100 0.010 0.000 0.993 152 R CB 0.818 31.126 30.300 0.013 0.000 1.155 152 R HN -0.084 nan 8.270 nan 0.000 0.486 153 L N 2.546 123.778 121.223 0.014 0.000 2.485 153 L HA 0.154 4.494 4.340 0.000 0.000 0.275 153 L C 0.198 177.081 176.870 0.022 0.000 1.207 153 L CA 0.967 55.817 54.840 0.017 0.000 0.855 153 L CB 0.130 42.195 42.059 0.010 0.000 1.114 153 L HN 0.820 nan 8.230 nan 0.000 0.485 154 R N 1.264 121.781 120.500 0.027 0.000 2.692 154 R HA 0.479 4.819 4.340 0.000 0.000 0.269 154 R C -1.262 175.050 176.300 0.020 0.000 1.030 154 R CA -0.808 55.308 56.100 0.028 0.000 0.882 154 R CB 1.165 31.491 30.300 0.044 0.000 1.250 154 R HN 0.454 nan 8.270 nan 0.000 0.465 155 T N 0.345 114.905 114.554 0.010 0.000 2.859 155 T HA 0.650 5.000 4.350 0.000 0.000 0.281 155 T C -0.972 173.722 174.700 -0.009 0.000 1.005 155 T CA -0.531 61.566 62.100 -0.005 0.000 1.025 155 T CB 0.992 69.851 68.868 -0.014 0.000 0.977 155 T HN 0.598 nan 8.240 nan 0.000 0.458 156 R N 2.164 122.648 120.500 -0.027 0.000 2.707 156 R HA 0.475 4.816 4.340 0.000 0.000 0.272 156 R C -1.220 175.016 176.300 -0.107 0.000 1.011 156 R CA -0.756 55.313 56.100 -0.050 0.000 0.893 156 R CB 1.554 31.837 30.300 -0.029 0.000 1.233 156 R HN 0.521 nan 8.270 nan 0.000 0.464 157 K N 1.402 121.682 120.400 -0.200 0.000 2.201 157 K HA 0.357 4.678 4.320 0.000 0.000 0.278 157 K C -0.894 175.440 176.600 -0.443 0.000 1.027 157 K CA -0.513 55.550 56.287 -0.373 0.000 0.909 157 K CB 1.644 33.768 32.500 -0.625 0.000 1.062 157 K HN 0.200 nan 8.250 nan 0.000 0.465 158 V N 5.430 125.168 119.914 -0.293 0.000 2.348 158 V HA 0.073 4.193 4.120 0.000 0.000 0.270 158 V C 0.273 176.239 176.094 -0.214 0.000 1.037 158 V CA -0.247 61.931 62.300 -0.204 0.000 0.872 158 V CB 0.326 32.129 31.823 -0.034 0.000 1.002 158 V HN 0.782 nan 8.190 nan 0.000 0.464 159 Y N 4.870 125.151 120.300 -0.031 0.000 2.337 159 Y HA 0.076 4.626 4.550 0.000 0.000 0.293 159 Y C 0.698 176.698 175.900 0.167 0.000 1.123 159 Y CA 0.743 58.874 58.100 0.052 0.000 1.201 159 Y CB 0.170 38.677 38.460 0.080 0.000 1.011 159 Y HN 0.744 nan 8.280 nan 0.000 0.545 160 Y N -3.300 117.129 120.300 0.215 0.000 2.662 160 Y HA 0.622 5.172 4.550 0.000 0.000 0.334 160 Y C -1.805 174.192 175.900 0.161 0.000 1.185 160 Y CA -2.421 55.775 58.100 0.159 0.000 1.074 160 Y CB 0.696 39.241 38.460 0.142 0.000 1.330 160 Y HN -0.248 nan 8.280 nan 0.000 0.458 161 I N 2.213 122.984 120.570 0.334 0.000 2.466 161 I HA 0.374 4.544 4.170 0.000 0.000 0.289 161 I C -1.159 175.142 176.117 0.308 0.000 1.026 161 I CA -0.633 60.842 61.300 0.293 0.000 1.078 161 I CB 2.204 40.293 38.000 0.148 0.000 1.249 161 I HN 0.776 nan 8.210 nan 0.000 0.429 162 E N 6.392 126.800 120.200 0.346 0.000 2.216 162 E HA 0.397 4.747 4.350 0.000 0.000 0.260 162 E C -1.492 175.253 176.600 0.241 0.000 0.880 162 E CA -0.656 55.887 56.400 0.239 0.000 0.765 162 E CB 1.894 31.713 29.700 0.198 0.000 1.174 162 E HN 0.325 nan 8.360 nan 0.000 0.417 163 V N 6.692 126.705 119.914 0.166 0.000 2.508 163 V HA 0.032 4.152 4.120 0.000 0.000 0.281 163 V C 1.214 177.382 176.094 0.123 0.000 1.041 163 V CA 0.299 62.692 62.300 0.155 0.000 1.016 163 V CB 0.862 32.727 31.823 0.070 0.000 0.984 163 V HN 0.816 nan 8.190 nan 0.000 0.478 164 L N 3.258 124.560 121.223 0.132 0.000 2.286 164 L HA 0.374 4.714 4.340 0.000 0.000 0.203 164 L C 0.657 177.568 176.870 0.067 0.000 1.068 164 L CA 0.739 55.632 54.840 0.089 0.000 0.811 164 L CB 0.174 42.282 42.059 0.082 0.000 0.989 164 L HN 0.629 nan 8.230 nan 0.000 0.467 165 E N -0.093 120.151 120.200 0.073 0.000 2.354 165 E HA 0.469 4.819 4.350 0.000 0.000 0.283 165 E C -1.415 175.218 176.600 0.054 0.000 0.938 165 E CA -0.357 56.075 56.400 0.054 0.000 0.777 165 E CB 2.861 32.589 29.700 0.046 0.000 1.222 165 E HN -0.022 nan 8.360 nan 0.000 0.423 166 I N 1.806 122.397 120.570 0.036 0.000 2.406 166 I HA 0.278 4.448 4.170 0.000 0.000 0.290 166 I C -0.416 175.714 176.117 0.021 0.000 0.999 166 I CA -0.357 60.958 61.300 0.025 0.000 1.124 166 I CB 1.647 39.652 38.000 0.008 0.000 1.289 166 I HN 0.371 nan 8.210 nan 0.000 0.441 167 E N 5.030 125.245 120.200 0.024 0.000 2.346 167 E HA 0.434 4.784 4.350 0.000 0.000 0.239 167 E C 0.575 177.186 176.600 0.020 0.000 0.943 167 E CA -0.171 56.243 56.400 0.024 0.000 0.751 167 E CB 1.389 31.109 29.700 0.033 0.000 1.241 167 E HN 0.888 nan 8.360 nan 0.000 0.423 168 G N 3.196 112.000 108.800 0.008 0.000 2.601 168 G HA2 -0.420 3.540 3.960 0.000 0.000 0.306 168 G HA3 -0.420 3.540 3.960 0.000 0.000 0.306 168 G C 0.853 175.734 174.900 -0.032 0.000 1.172 168 G CA 0.338 45.437 45.100 -0.002 0.000 0.966 168 G HN 0.554 nan 8.290 nan 0.000 0.542 169 R N 1.477 121.947 120.500 -0.050 0.000 2.317 169 R HA 0.182 4.522 4.340 0.000 0.000 0.208 169 R C -0.491 175.698 176.300 -0.184 0.000 0.914 169 R CA 0.333 56.330 56.100 -0.173 0.000 1.060 169 R CB 0.216 30.331 30.300 -0.309 0.000 1.015 169 R HN 0.395 nan 8.270 nan 0.000 0.498 170 D N 0.999 121.383 120.400 -0.027 0.000 2.232 170 D HA 0.200 4.840 4.640 0.000 0.000 0.242 170 D C -0.637 175.679 176.300 0.027 0.000 1.093 170 D CA -0.182 53.840 54.000 0.036 0.000 0.845 170 D CB 2.496 43.354 40.800 0.096 0.000 1.124 170 D HN -0.242 nan 8.370 nan 0.000 0.467 171 V N 3.341 123.283 119.914 0.046 0.000 2.407 171 V HA 0.246 4.366 4.120 0.000 0.000 0.291 171 V C -0.286 175.930 176.094 0.204 0.000 1.018 171 V CA -0.893 61.460 62.300 0.089 0.000 0.842 171 V CB 1.716 33.558 31.823 0.032 0.000 0.996 171 V HN 0.314 nan 8.190 nan 0.000 0.426 172 L N 7.594 128.922 121.223 0.176 0.000 2.282 172 L HA 0.815 5.155 4.340 0.000 0.000 0.288 172 L C -0.720 176.307 176.870 0.262 0.000 1.033 172 L CA 0.038 54.973 54.840 0.160 0.000 0.807 172 L CB 0.751 42.857 42.059 0.077 0.000 1.209 172 L HN 0.615 nan 8.230 nan 0.000 0.423 173 F N 2.449 122.414 119.950 0.025 0.000 2.631 173 F HA 0.703 5.230 4.527 -0.000 0.000 0.308 173 F C -0.765 175.076 175.800 0.069 0.000 1.097 173 F CA -1.164 56.861 58.000 0.042 0.000 0.952 173 F CB 1.272 40.288 39.000 0.027 0.000 1.307 173 F HN 0.280 nan 8.300 nan 0.000 0.450 174 R N 1.647 122.257 120.500 0.184 0.000 2.428 174 R HA 0.774 5.114 4.340 0.000 0.000 0.294 174 R C -1.543 174.922 176.300 0.275 0.000 1.000 174 R CA -1.213 54.977 56.100 0.150 0.000 0.960 174 R CB 2.219 32.656 30.300 0.228 0.000 1.076 174 R HN 0.695 nan 8.270 nan 0.000 0.475 175 V N 1.390 121.388 119.914 0.141 0.000 2.733 175 V HA 0.637 4.757 4.120 0.000 0.000 0.306 175 V C -0.738 175.220 176.094 -0.226 0.000 1.084 175 V CA -0.433 61.892 62.300 0.043 0.000 0.905 175 V CB 2.103 34.049 31.823 0.205 0.000 1.010 175 V HN 0.892 nan 8.190 nan 0.000 0.424 176 G N 4.883 113.189 108.800 -0.824 0.000 2.372 176 G HA2 0.679 4.639 3.960 0.000 0.000 0.323 176 G HA3 0.679 4.639 3.960 0.000 0.000 0.323 176 G C -0.839 173.968 174.900 -0.156 0.000 1.152 176 G CA -0.035 44.650 45.100 -0.692 0.000 0.906 176 G HN 1.525 nan 8.290 nan 0.000 0.460 177 V N -0.359 119.612 119.914 0.096 0.000 3.114 177 V HA 0.659 4.779 4.120 0.000 0.000 0.308 177 V C -0.145 176.093 176.094 0.240 0.000 1.168 177 V CA -1.334 61.029 62.300 0.104 0.000 1.015 177 V CB 1.741 33.594 31.823 0.051 0.000 1.050 177 V HN 0.806 nan 8.190 nan 0.000 0.433 178 E N 1.585 121.842 120.200 0.095 0.000 2.418 178 E HA 0.483 4.833 4.350 0.000 0.000 0.261 178 E C 0.509 177.165 176.600 0.093 0.000 1.070 178 E CA 0.149 56.647 56.400 0.163 0.000 0.931 178 E CB 1.217 30.915 29.700 -0.003 0.000 0.954 178 E HN 1.274 nan 8.360 nan 0.000 0.439 179 A N 2.114 124.989 122.820 0.092 0.000 2.531 179 A HA 0.363 4.683 4.320 0.000 0.000 0.236 179 A C 1.109 178.685 177.584 -0.013 0.000 1.062 179 A CA 0.659 52.721 52.037 0.042 0.000 0.760 179 A CB -0.309 18.721 19.000 0.050 0.000 0.995 179 A HN 0.979 nan 8.150 nan 0.000 0.501 180 G N 1.669 110.419 108.800 -0.083 0.000 2.143 180 G HA2 -0.196 3.764 3.960 0.000 0.000 0.249 180 G HA3 -0.196 3.764 3.960 0.000 0.000 0.249 180 G C 0.324 175.064 174.900 -0.266 0.000 0.981 180 G CA 0.509 45.500 45.100 -0.182 0.000 0.665 180 G HN 1.253 nan 8.290 nan 0.000 0.528 181 T N 0.851 115.282 114.554 -0.204 0.000 2.780 181 T HA 0.486 4.836 4.350 0.000 0.000 0.294 181 T C -0.174 174.369 174.700 -0.262 0.000 0.949 181 T CA -0.015 61.995 62.100 -0.151 0.000 1.074 181 T CB 0.805 69.634 68.868 -0.065 0.000 0.910 181 T HN 0.214 nan 8.240 nan 0.000 0.501 182 Y N 3.288 123.568 120.300 -0.032 0.000 2.365 182 Y HA 0.203 4.752 4.550 -0.001 0.000 0.340 182 Y C 1.358 177.214 175.900 -0.073 0.000 1.016 182 Y CA -0.985 57.082 58.100 -0.054 0.000 1.196 182 Y CB 0.476 38.924 38.460 -0.021 0.000 1.167 182 Y HN 0.525 nan 8.280 nan 0.000 0.509 183 I N 2.090 122.637 120.570 -0.038 0.000 2.406 183 I HA -0.134 4.036 4.170 0.000 0.000 0.249 183 I C 2.136 178.261 176.117 0.014 0.000 1.122 183 I CA 1.063 62.310 61.300 -0.090 0.000 1.431 183 I CB -0.718 37.095 38.000 -0.313 0.000 1.087 183 I HN 0.711 nan 8.210 nan 0.000 0.424 184 R N 0.615 121.138 120.500 0.039 0.000 2.083 184 R HA -0.181 4.159 4.340 0.000 0.000 0.237 184 R C 2.535 178.892 176.300 0.094 0.000 1.137 184 R CA 1.902 58.040 56.100 0.063 0.000 0.951 184 R CB -0.570 29.758 30.300 0.046 0.000 0.851 184 R HN 0.283 nan 8.270 nan 0.000 0.434 185 S N 0.999 116.768 115.700 0.114 0.000 2.359 185 S HA -0.158 4.313 4.470 0.000 0.000 0.224 185 S C 1.950 176.712 174.600 0.270 0.000 1.035 185 S CA 1.300 59.607 58.200 0.178 0.000 1.018 185 S CB -0.232 63.079 63.200 0.184 0.000 0.876 185 S HN 0.251 nan 8.310 nan 0.000 0.448 186 L N 1.572 122.896 121.223 0.168 0.000 2.012 186 L HA 0.013 4.353 4.340 0.000 0.000 0.210 186 L C 2.100 178.941 176.870 -0.049 0.000 1.073 186 L CA 1.826 56.713 54.840 0.078 0.000 0.748 186 L CB -0.637 41.439 42.059 0.027 0.000 0.891 186 L HN 0.445 nan 8.230 nan 0.000 0.431 187 I N -1.211 119.360 120.570 0.001 0.000 2.286 187 I HA -0.318 3.852 4.170 0.000 0.000 0.248 187 I C 2.474 178.552 176.117 -0.065 0.000 1.115 187 I CA 1.416 62.687 61.300 -0.049 0.000 1.392 187 I CB -0.446 37.586 38.000 0.053 0.000 1.065 187 I HN 0.445 nan 8.210 nan 0.000 0.418 188 H N 0.406 119.429 119.070 -0.078 0.000 2.352 188 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 188 H C 2.290 177.503 175.328 -0.193 0.000 1.097 188 H CA 1.962 57.929 56.048 -0.136 0.000 1.311 188 H CB -0.001 29.667 29.762 -0.156 0.000 1.377 188 H HN 0.319 nan 8.280 nan 0.000 0.504 189 H N -0.695 118.355 119.070 -0.034 0.000 2.428 189 H HA -0.045 4.511 4.556 0.001 0.000 0.296 189 H C 2.493 177.772 175.328 -0.082 0.000 1.062 189 H CA 1.341 57.389 56.048 0.001 0.000 1.350 189 H CB 0.123 30.003 29.762 0.197 0.000 1.403 189 H HN 0.402 nan 8.280 nan 0.000 0.533 190 I N 0.289 120.656 120.570 -0.339 0.000 2.226 190 I HA -0.170 4.000 4.170 0.000 0.000 0.245 190 I C 2.812 178.799 176.117 -0.218 0.000 1.100 190 I CA 1.189 62.213 61.300 -0.461 0.000 1.374 190 I CB -0.385 37.222 38.000 -0.655 0.000 1.057 190 I HN 0.212 nan 8.210 nan 0.000 0.413 191 G N 0.821 109.468 108.800 -0.255 0.000 2.440 191 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 191 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 191 G C 1.703 176.479 174.900 -0.206 0.000 1.154 191 G CA 0.639 45.584 45.100 -0.259 0.000 0.767 191 G HN 0.279 nan 8.290 nan 0.000 0.552 192 L N 0.520 121.610 121.223 -0.220 0.000 2.093 192 L HA 0.018 4.358 4.340 0.000 0.000 0.208 192 L C 3.387 180.245 176.870 -0.021 0.000 1.085 192 L CA 0.876 55.636 54.840 -0.134 0.000 0.755 192 L CB -0.337 41.634 42.059 -0.147 0.000 0.904 192 L HN 0.300 nan 8.230 nan 0.000 0.435 193 A N -0.041 122.813 122.820 0.055 0.000 1.972 193 A HA -0.136 4.184 4.320 0.000 0.000 0.219 193 A C 2.138 179.743 177.584 0.035 0.000 1.169 193 A CA 1.337 53.434 52.037 0.100 0.000 0.635 193 A CB -0.589 18.573 19.000 0.269 0.000 0.810 193 A HN 0.398 nan 8.150 nan 0.000 0.446 194 L N -1.583 119.634 121.223 -0.011 0.000 2.554 194 L HA 0.151 4.492 4.340 0.000 0.000 0.226 194 L C 2.062 178.909 176.870 -0.039 0.000 1.137 194 L CA 0.555 55.374 54.840 -0.035 0.000 0.863 194 L CB -0.223 41.792 42.059 -0.072 0.000 0.985 194 L HN 0.604 nan 8.230 nan 0.000 0.451 195 G N 0.329 109.105 108.800 -0.040 0.000 2.708 195 G HA2 -0.410 3.550 3.960 0.000 0.000 0.229 195 G HA3 -0.410 3.550 3.960 0.000 0.000 0.229 195 G C 1.086 175.962 174.900 -0.040 0.000 1.236 195 G CA 0.822 45.902 45.100 -0.033 0.000 0.749 195 G HN 0.263 nan 8.290 nan 0.000 0.515 196 V N -0.246 119.639 119.914 -0.048 0.000 2.913 196 V HA 0.460 4.580 4.120 0.000 0.000 0.260 196 V C 1.749 177.820 176.094 -0.038 0.000 1.098 196 V CA 1.376 63.657 62.300 -0.032 0.000 1.121 196 V CB -1.052 30.749 31.823 -0.037 0.000 0.714 196 V HN 2.560 nan 8.190 nan 0.000 0.487 197 G N -0.742 107.983 108.800 -0.125 0.000 2.758 197 G HA2 0.454 4.414 3.960 0.000 0.000 0.686 197 G HA3 0.454 4.414 3.960 0.000 0.000 0.686 197 G C -0.496 174.093 174.900 -0.517 0.000 1.389 197 G CA -0.416 44.551 45.100 -0.222 0.000 0.845 197 G HN 2.080 nan 8.290 nan 0.000 0.572 198 A N 1.625 124.047 122.820 -0.664 0.000 2.608 198 A HA 0.968 5.288 4.320 0.000 0.000 0.292 198 A C -0.531 176.875 177.584 -0.296 0.000 1.066 198 A CA 0.376 52.010 52.037 -0.672 0.000 0.676 198 A CB 1.558 20.346 19.000 -0.354 0.000 1.277 198 A HN 2.501 nan 8.150 nan 0.000 0.413 199 H N 0.143 119.149 119.070 -0.106 0.000 2.949 199 H HA 0.725 5.281 4.556 -0.000 0.000 0.356 199 H C -1.218 174.175 175.328 0.108 0.000 1.212 199 H CA -1.091 55.019 56.048 0.102 0.000 1.136 199 H CB 1.535 31.444 29.762 0.245 0.000 1.869 199 H HN 0.764 nan 8.280 nan 0.000 0.556 200 M N 2.368 122.066 119.600 0.164 0.000 2.144 200 M HA 0.172 4.652 4.480 0.000 0.000 0.356 200 M C 0.015 176.417 176.300 0.170 0.000 1.217 200 M CA -0.260 55.095 55.300 0.093 0.000 1.087 200 M CB 1.014 33.666 32.600 0.086 0.000 1.609 200 M HN 0.718 nan 8.290 nan 0.000 0.467 201 S N 2.572 118.312 115.700 0.066 0.000 2.502 201 S HA 0.310 4.780 4.470 0.000 0.000 0.215 201 S C 0.158 174.794 174.600 0.061 0.000 1.009 201 S CA -0.309 57.956 58.200 0.109 0.000 0.908 201 S CB 0.287 63.530 63.200 0.072 0.000 0.801 201 S HN 0.825 nan 8.310 nan 0.000 0.505 202 E N -0.319 119.897 120.200 0.027 0.000 2.381 202 E HA 0.581 4.931 4.350 0.000 0.000 0.286 202 E C -2.478 174.108 176.600 -0.023 0.000 0.960 202 E CA -0.608 55.796 56.400 0.007 0.000 0.793 202 E CB 1.854 31.557 29.700 0.005 0.000 1.225 202 E HN 0.174 nan 8.360 nan 0.000 0.420 203 L N 3.182 124.397 121.223 -0.013 0.000 2.482 203 L HA 0.630 4.970 4.340 0.000 0.000 0.263 203 L C -1.785 175.105 176.870 0.033 0.000 0.957 203 L CA -0.261 54.572 54.840 -0.012 0.000 0.836 203 L CB 1.922 43.965 42.059 -0.026 0.000 1.324 203 L HN 0.571 nan 8.230 nan 0.000 0.406 204 R N 3.640 124.180 120.500 0.065 0.000 2.533 204 R HA 0.511 4.851 4.340 0.000 0.000 0.288 204 R C -1.234 175.106 176.300 0.067 0.000 1.039 204 R CA -0.760 55.372 56.100 0.054 0.000 0.909 204 R CB 1.539 31.843 30.300 0.007 0.000 1.195 204 R HN 0.769 nan 8.270 nan 0.000 0.438 205 R N 2.267 122.759 120.500 -0.013 0.000 2.298 205 R HA 0.106 4.446 4.340 0.000 0.000 0.310 205 R C 0.341 176.519 176.300 -0.204 0.000 1.068 205 R CA 0.453 56.374 56.100 -0.298 0.000 0.957 205 R CB 0.938 31.018 30.300 -0.367 0.000 1.003 205 R HN 0.853 nan 8.270 nan 0.000 0.454 206 T N 1.029 115.451 114.554 -0.220 0.000 3.022 206 T HA 0.168 4.519 4.350 0.000 0.000 0.250 206 T C 0.647 175.290 174.700 -0.096 0.000 1.060 206 T CA -0.231 61.804 62.100 -0.108 0.000 1.013 206 T CB 0.206 69.040 68.868 -0.057 0.000 0.982 206 T HN 0.599 nan 8.240 nan 0.000 0.508 207 R N -0.009 120.396 120.500 -0.158 0.000 2.579 207 R HA 0.525 4.866 4.340 0.000 0.000 0.260 207 R C -2.144 174.080 176.300 -0.127 0.000 1.103 207 R CA -0.299 55.743 56.100 -0.097 0.000 0.942 207 R CB 1.728 31.997 30.300 -0.052 0.000 1.251 207 R HN 0.022 nan 8.270 nan 0.000 0.450 208 S N 2.808 118.482 115.700 -0.043 0.000 2.746 208 S HA 0.565 5.035 4.470 0.000 0.000 0.273 208 S C 0.403 175.009 174.600 0.010 0.000 1.172 208 S CA 0.559 58.742 58.200 -0.029 0.000 1.116 208 S CB 0.926 64.104 63.200 -0.036 0.000 1.057 208 S HN 1.142 nan 8.310 nan 0.000 0.483 209 G N 6.738 115.486 108.800 -0.087 0.000 2.629 209 G HA2 -0.256 3.704 3.960 0.000 0.000 0.313 209 G HA3 -0.256 3.704 3.960 0.000 0.000 0.313 209 G C -1.603 173.144 174.900 -0.255 0.000 1.217 209 G CA 0.382 45.327 45.100 -0.259 0.000 0.994 209 G HN 0.568 nan 8.290 nan 0.000 0.549 210 P HA 0.162 nan 4.420 nan 0.000 0.237 210 P C 0.241 177.284 177.300 -0.429 0.000 1.178 210 P CA 0.627 63.499 63.100 -0.379 0.000 0.766 210 P CB -0.053 31.373 31.700 -0.456 0.000 0.876 211 F N 1.176 121.053 119.950 -0.121 0.000 2.390 211 F HA 0.341 4.868 4.527 -0.000 0.000 0.361 211 F C 1.215 176.968 175.800 -0.078 0.000 1.124 211 F CA -0.187 57.764 58.000 -0.083 0.000 1.149 211 F CB 0.842 39.794 39.000 -0.081 0.000 1.160 211 F HN -0.316 nan 8.300 nan 0.000 0.501 212 K N 1.131 121.568 120.400 0.062 0.000 2.331 212 K HA 0.354 4.674 4.320 0.000 0.000 0.238 212 K C -0.583 176.037 176.600 0.034 0.000 1.058 212 K CA -1.081 55.220 56.287 0.023 0.000 0.871 212 K CB 1.341 33.835 32.500 -0.011 0.000 1.292 212 K HN 0.409 nan 8.250 nan 0.000 0.470 213 E N 2.543 122.753 120.200 0.016 0.000 1.802 213 E HA 0.002 4.353 4.350 0.000 0.000 0.265 213 E C -1.073 175.540 176.600 0.022 0.000 1.168 213 E CA 0.049 56.461 56.400 0.019 0.000 1.033 213 E CB 0.017 29.723 29.700 0.010 0.000 1.095 213 E HN 0.408 nan 8.360 nan 0.000 0.436 214 D N -0.110 120.308 120.400 0.031 0.000 2.846 214 D HA 0.093 4.733 4.640 0.000 0.000 0.273 214 D C 0.811 177.139 176.300 0.046 0.000 1.145 214 D CA -0.629 53.389 54.000 0.030 0.000 1.091 214 D CB 0.252 41.063 40.800 0.019 0.000 1.364 214 D HN -0.171 nan 8.370 nan 0.000 0.613 215 E N -0.666 119.563 120.200 0.048 0.000 2.268 215 E HA -0.087 4.263 4.350 0.000 0.000 0.195 215 E C 1.786 178.437 176.600 0.084 0.000 0.995 215 E CA 1.445 57.885 56.400 0.067 0.000 0.836 215 E CB -0.556 29.182 29.700 0.064 0.000 0.763 215 E HN 0.677 nan 8.360 nan 0.000 0.491 216 T N -1.345 113.254 114.554 0.075 0.000 3.035 216 T HA -0.071 4.280 4.350 0.000 0.000 0.268 216 T C 1.042 175.803 174.700 0.102 0.000 1.109 216 T CA -0.158 61.998 62.100 0.092 0.000 1.119 216 T CB -0.141 68.780 68.868 0.089 0.000 0.900 216 T HN -0.048 nan 8.240 nan 0.000 0.503 217 L N 1.660 122.935 121.223 0.088 0.000 2.418 217 L HA 0.533 4.873 4.340 0.000 0.000 0.274 217 L C -0.428 176.483 176.870 0.068 0.000 1.135 217 L CA -0.297 54.587 54.840 0.074 0.000 0.870 217 L CB 0.205 42.298 42.059 0.056 0.000 1.154 217 L HN 0.381 nan 8.230 nan 0.000 0.462 218 I N 3.993 124.595 120.570 0.054 0.000 2.647 218 I HA 0.407 4.577 4.170 0.000 0.000 0.295 218 I C -0.059 176.073 176.117 0.025 0.000 1.078 218 I CA -0.461 60.866 61.300 0.046 0.000 1.048 218 I CB 2.231 40.267 38.000 0.060 0.000 1.239 218 I HN 0.788 nan 8.210 nan 0.000 0.421 219 T N 3.769 118.337 114.554 0.023 0.000 2.882 219 T HA 0.305 4.655 4.350 0.000 0.000 0.287 219 T C 1.339 176.066 174.700 0.045 0.000 1.014 219 T CA -0.614 61.519 62.100 0.054 0.000 1.049 219 T CB 1.321 70.246 68.868 0.094 0.000 1.001 219 T HN 0.605 nan 8.240 nan 0.000 0.525 220 L N 0.594 121.859 121.223 0.070 0.000 2.013 220 L HA -0.181 4.160 4.340 0.000 0.000 0.212 220 L C 3.027 179.872 176.870 -0.042 0.000 1.073 220 L CA 1.700 56.546 54.840 0.010 0.000 0.753 220 L CB -0.752 41.308 42.059 0.002 0.000 0.890 220 L HN 0.806 nan 8.230 nan 0.000 0.432 221 H N -0.584 118.465 119.070 -0.034 0.000 2.289 221 H HA -0.202 4.354 4.556 0.000 0.000 0.296 221 H C 1.837 177.070 175.328 -0.160 0.000 1.091 221 H CA 1.799 57.809 56.048 -0.063 0.000 1.274 221 H CB -0.205 29.530 29.762 -0.044 0.000 1.364 221 H HN 0.403 nan 8.280 nan 0.000 0.490 222 D N 0.691 121.031 120.400 -0.100 0.000 2.178 222 D HA -0.102 4.538 4.640 0.000 0.000 0.201 222 D C 2.360 178.303 176.300 -0.595 0.000 0.980 222 D CA 0.343 54.029 54.000 -0.524 0.000 0.842 222 D CB -0.327 40.155 40.800 -0.530 0.000 0.948 222 D HN 0.160 nan 8.370 nan 0.000 0.472 223 L N 0.867 121.966 121.223 -0.206 0.000 2.017 223 L HA -0.142 4.198 4.340 0.000 0.000 0.208 223 L C 2.409 179.318 176.870 0.064 0.000 1.073 223 L CA 1.440 56.277 54.840 -0.004 0.000 0.745 223 L CB -0.638 41.444 42.059 0.038 0.000 0.894 223 L HN 0.051 nan 8.230 nan 0.000 0.432 224 V N -3.037 116.853 119.914 -0.039 0.000 2.453 224 V HA -0.134 3.986 4.120 0.000 0.000 0.247 224 V C 2.080 178.127 176.094 -0.079 0.000 1.048 224 V CA 1.771 64.022 62.300 -0.081 0.000 1.049 224 V CB -0.909 30.870 31.823 -0.074 0.000 0.672 224 V HN 0.374 nan 8.190 nan 0.000 0.457 225 D N 0.024 120.351 120.400 -0.120 0.000 2.097 225 D HA -0.146 4.494 4.640 0.000 0.000 0.195 225 D C 2.143 178.081 176.300 -0.604 0.000 0.989 225 D CA 1.874 55.670 54.000 -0.340 0.000 0.827 225 D CB -0.449 40.136 40.800 -0.358 0.000 0.966 225 D HN 0.567 nan 8.370 nan 0.000 0.456 226 Y N -0.359 119.767 120.300 -0.290 0.000 2.293 226 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 226 Y C 2.265 178.278 175.900 0.188 0.000 1.137 226 Y CA -0.130 57.996 58.100 0.043 0.000 1.202 226 Y CB -1.231 37.464 38.460 0.391 0.000 0.990 226 Y HN 0.103 nan 8.280 nan 0.000 0.537 227 Y N -0.494 119.836 120.300 0.050 0.000 2.145 227 Y HA -0.300 4.251 4.550 0.000 0.000 0.286 227 Y C 2.162 177.903 175.900 -0.266 0.000 1.145 227 Y CA 1.495 59.324 58.100 -0.452 0.000 1.148 227 Y CB -0.968 37.127 38.460 -0.609 0.000 0.981 227 Y HN 0.109 nan 8.280 nan 0.000 0.507 228 Y N -1.253 118.978 120.300 -0.114 0.000 2.242 228 Y HA -0.245 4.305 4.550 0.000 0.000 0.291 228 Y C 2.295 178.219 175.900 0.039 0.000 1.137 228 Y CA 1.244 59.259 58.100 -0.142 0.000 1.181 228 Y CB -0.612 37.803 38.460 -0.074 0.000 0.989 228 Y HN 0.098 nan 8.280 nan 0.000 0.527 229 F N -1.921 118.175 119.950 0.244 0.000 2.161 229 F HA -0.312 4.215 4.527 0.000 0.000 0.300 229 F C 2.239 178.166 175.800 0.211 0.000 1.089 229 F CA 0.621 58.749 58.000 0.213 0.000 1.282 229 F CB -0.490 38.661 39.000 0.251 0.000 1.010 229 F HN 0.265 nan 8.300 nan 0.000 0.485 230 W N 1.871 123.260 121.300 0.149 0.000 2.418 230 W HA -0.096 4.564 4.660 0.000 0.000 0.319 230 W C 2.228 178.687 176.519 -0.101 0.000 1.183 230 W CA 1.124 58.477 57.345 0.013 0.000 1.327 230 W CB -0.719 28.700 29.460 -0.068 0.000 1.163 230 W HN -0.337 nan 8.180 nan 0.000 0.479 231 K N 0.682 120.680 120.400 -0.669 0.000 2.032 231 K HA -0.169 4.151 4.320 0.000 0.000 0.209 231 K C 1.984 178.356 176.600 -0.379 0.000 1.048 231 K CA 2.270 58.038 56.287 -0.865 0.000 0.927 231 K CB -0.614 31.303 32.500 -0.971 0.000 0.712 231 K HN 0.404 nan 8.250 nan 0.000 0.441 232 E N -0.979 119.137 120.200 -0.141 0.000 2.389 232 E HA 0.003 4.353 4.350 0.000 0.000 0.199 232 E C 0.388 176.998 176.600 0.018 0.000 0.978 232 E CA 0.397 56.774 56.400 -0.038 0.000 0.912 232 E CB 0.430 30.142 29.700 0.019 0.000 0.907 232 E HN 0.214 nan 8.360 nan 0.000 0.494 233 D N -0.880 119.567 120.400 0.079 0.000 2.449 233 D HA 0.119 4.759 4.640 0.000 0.000 0.210 233 D C 0.997 177.352 176.300 0.091 0.000 1.094 233 D CA 0.702 54.760 54.000 0.096 0.000 0.846 233 D CB 1.086 41.975 40.800 0.149 0.000 1.003 233 D HN 0.198 nan 8.370 nan 0.000 0.504 234 G N 0.815 109.673 108.800 0.097 0.000 2.148 234 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 234 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 234 G C -0.015 175.019 174.900 0.223 0.000 0.981 234 G CA -0.234 44.946 45.100 0.134 0.000 0.670 234 G HN 0.257 nan 8.290 nan 0.000 0.528 235 I N 1.166 121.901 120.570 0.274 0.000 2.291 235 I HA 0.251 4.421 4.170 0.000 0.000 0.290 235 I C 1.201 177.525 176.117 0.345 0.000 1.050 235 I CA -0.238 61.225 61.300 0.273 0.000 1.245 235 I CB 1.036 39.200 38.000 0.273 0.000 1.405 235 I HN 0.332 nan 8.210 nan 0.000 0.478 236 E N 4.427 124.755 120.200 0.214 0.000 2.170 236 E HA -0.117 4.233 4.350 0.000 0.000 0.191 236 E C 1.410 178.011 176.600 0.002 0.000 0.981 236 E CA 0.583 57.027 56.400 0.075 0.000 0.830 236 E CB 0.487 30.181 29.700 -0.010 0.000 0.775 236 E HN 0.603 nan 8.360 nan 0.000 0.470 237 E N -0.334 119.821 120.200 -0.076 0.000 2.065 237 E HA -0.248 4.102 4.350 0.000 0.000 0.201 237 E C 1.794 178.224 176.600 -0.282 0.000 1.016 237 E CA 1.882 58.121 56.400 -0.267 0.000 0.818 237 E CB -0.158 29.228 29.700 -0.524 0.000 0.749 237 E HN 0.407 nan 8.360 nan 0.000 0.453 238 Y N -1.019 119.254 120.300 -0.045 0.000 2.184 238 Y HA -0.167 4.383 4.550 0.000 0.000 0.290 238 Y C 2.126 178.037 175.900 0.017 0.000 1.129 238 Y CA 0.939 58.892 58.100 -0.244 0.000 1.144 238 Y CB -0.371 37.693 38.460 -0.660 0.000 0.995 238 Y HN 0.084 nan 8.280 nan 0.000 0.513 239 F N 1.062 121.146 119.950 0.223 0.000 2.216 239 F HA -0.141 4.386 4.527 0.000 0.000 0.300 239 F C 2.521 178.402 175.800 0.135 0.000 1.085 239 F CA 1.228 59.388 58.000 0.267 0.000 1.326 239 F CB -0.322 38.841 39.000 0.272 0.000 1.027 239 F HN -0.140 nan 8.300 nan 0.000 0.497 240 R N 0.555 121.073 120.500 0.031 0.000 2.083 240 R HA -0.163 4.177 4.340 0.000 0.000 0.237 240 R C 2.214 178.511 176.300 -0.006 0.000 1.137 240 R CA 1.725 57.787 56.100 -0.064 0.000 0.951 240 R CB -0.217 29.987 30.300 -0.161 0.000 0.851 240 R HN 0.192 nan 8.270 nan 0.000 0.434 241 K N -0.471 119.927 120.400 -0.003 0.000 2.288 241 K HA -0.007 4.313 4.320 0.000 0.000 0.201 241 K C 1.845 178.500 176.600 0.092 0.000 1.048 241 K CA 0.807 57.118 56.287 0.041 0.000 0.956 241 K CB 0.136 32.655 32.500 0.032 0.000 0.746 241 K HN 0.231 nan 8.250 nan 0.000 0.461 242 A N 1.268 124.146 122.820 0.097 0.000 2.015 242 A HA -0.050 4.270 4.320 0.000 0.000 0.219 242 A C 0.988 178.528 177.584 -0.073 0.000 1.163 242 A CA 0.808 52.887 52.037 0.070 0.000 0.646 242 A CB -0.080 18.985 19.000 0.109 0.000 0.806 242 A HN 0.068 nan 8.150 nan 0.000 0.448 243 I N 0.949 121.433 120.570 -0.145 0.000 2.354 243 I HA 0.298 4.468 4.170 0.000 0.000 0.292 243 I C -0.795 175.315 176.117 -0.012 0.000 0.989 243 I CA -0.538 60.649 61.300 -0.187 0.000 1.188 243 I CB 1.193 38.918 38.000 -0.458 0.000 1.342 243 I HN 0.215 nan 8.210 nan 0.000 0.457 244 Q N 6.593 126.397 119.800 0.007 0.000 2.222 244 Q HA 0.479 4.819 4.340 0.000 0.000 0.252 244 Q C -2.353 173.687 176.000 0.067 0.000 0.926 244 Q CA -2.230 53.632 55.803 0.099 0.000 0.899 244 Q CB 0.881 29.702 28.738 0.138 0.000 1.250 244 Q HN 0.299 nan 8.270 nan 0.000 0.441 245 P HA 0.036 nan 4.420 nan 0.000 0.269 245 P C 0.780 178.138 177.300 0.097 0.000 1.209 245 P CA 0.046 63.233 63.100 0.145 0.000 0.776 245 P CB 0.350 32.156 31.700 0.178 0.000 0.876 246 M N 0.519 120.173 119.600 0.090 0.000 2.337 246 M HA -0.204 4.277 4.480 0.000 0.000 0.261 246 M C 0.945 177.243 176.300 -0.003 0.000 1.067 246 M CA 1.932 57.251 55.300 0.032 0.000 1.074 246 M CB -0.973 31.619 32.600 -0.013 0.000 1.395 246 M HN 0.113 nan 8.290 nan 0.000 0.431 247 E N 1.606 121.820 120.200 0.023 0.000 2.118 247 E HA -0.184 4.166 4.350 0.000 0.000 0.195 247 E C 1.952 178.549 176.600 -0.004 0.000 0.992 247 E CA 1.659 58.063 56.400 0.007 0.000 0.804 247 E CB -0.245 29.482 29.700 0.045 0.000 0.741 247 E HN 0.560 nan 8.360 nan 0.000 0.458 248 K N 0.611 121.008 120.400 -0.007 0.000 2.089 248 K HA -0.148 4.172 4.320 0.000 0.000 0.210 248 K C 1.713 178.216 176.600 -0.163 0.000 1.048 248 K CA 1.530 57.755 56.287 -0.103 0.000 0.926 248 K CB -0.392 32.033 32.500 -0.125 0.000 0.714 248 K HN 0.149 nan 8.250 nan 0.000 0.448 249 A N -0.386 122.443 122.820 0.014 0.000 2.248 249 A HA 0.001 4.321 4.320 0.000 0.000 0.210 249 A C 1.558 179.248 177.584 0.176 0.000 1.174 249 A CA 1.140 53.279 52.037 0.169 0.000 0.750 249 A CB 0.007 19.172 19.000 0.275 0.000 0.780 249 A HN 0.176 nan 8.150 nan 0.000 0.478 250 V N -1.157 118.804 119.914 0.078 0.000 3.330 250 V HA 0.055 4.175 4.120 0.000 0.000 0.309 250 V C 1.495 177.608 176.094 0.031 0.000 1.481 250 V CA 0.216 62.535 62.300 0.031 0.000 1.068 250 V CB 0.007 31.792 31.823 -0.063 0.000 0.935 250 V HN 0.609 nan 8.190 nan 0.000 0.453 251 E N 0.550 120.808 120.200 0.097 0.000 2.204 251 E HA -0.216 4.134 4.350 0.000 0.000 0.195 251 E C 1.702 178.365 176.600 0.105 0.000 0.990 251 E CA 1.450 57.892 56.400 0.070 0.000 0.821 251 E CB -0.042 29.659 29.700 0.002 0.000 0.750 251 E HN 0.838 nan 8.360 nan 0.000 0.477 252 H N -0.323 118.714 119.070 -0.054 0.000 2.551 252 H HA 0.142 4.698 4.556 -0.000 0.000 0.266 252 H C 0.665 175.972 175.328 -0.036 0.000 0.977 252 H CA 0.074 56.093 56.048 -0.048 0.000 1.163 252 H CB -0.423 29.310 29.762 -0.048 0.000 1.381 252 H HN 0.042 nan 8.280 nan 0.000 0.581 253 L N 2.975 123.992 121.223 -0.343 0.000 2.357 253 L HA 0.331 4.671 4.340 0.000 0.000 0.273 253 L C -2.067 174.743 176.870 -0.100 0.000 1.080 253 L CA -2.193 52.466 54.840 -0.303 0.000 0.803 253 L CB 1.348 43.205 42.059 -0.336 0.000 1.174 253 L HN 0.008 nan 8.230 nan 0.000 0.443 254 P HA 0.151 nan 4.420 nan 0.000 0.271 254 P C -1.321 176.007 177.300 0.048 0.000 1.216 254 P CA -0.171 62.985 63.100 0.094 0.000 0.771 254 P CB 0.775 32.500 31.700 0.041 0.000 0.864 255 K N 1.083 121.531 120.400 0.080 0.000 2.267 255 K HA 0.633 4.953 4.320 0.000 0.000 0.246 255 K C -0.835 175.452 176.600 -0.521 0.000 0.954 255 K CA -1.169 54.823 56.287 -0.491 0.000 0.824 255 K CB 2.427 34.263 32.500 -1.106 0.000 1.167 255 K HN 0.248 nan 8.250 nan 0.000 0.431 256 V N 1.368 120.982 119.914 -0.500 0.000 2.588 256 V HA 0.514 4.634 4.120 0.000 0.000 0.304 256 V C -1.537 174.389 176.094 -0.280 0.000 1.042 256 V CA -0.577 61.585 62.300 -0.229 0.000 0.877 256 V CB 0.903 32.695 31.823 -0.052 0.000 0.996 256 V HN 0.705 nan 8.190 nan 0.000 0.425 257 W N 6.829 128.088 121.300 -0.068 0.000 2.417 257 W HA 0.635 5.295 4.660 0.001 0.000 0.317 257 W C -0.054 176.446 176.519 -0.031 0.000 1.121 257 W CA -0.514 56.802 57.345 -0.048 0.000 1.208 257 W CB 1.797 31.225 29.460 -0.053 0.000 1.253 257 W HN 0.771 nan 8.180 nan 0.000 0.533 258 I N -0.474 120.186 120.570 0.151 0.000 2.740 258 I HA 0.525 4.695 4.170 0.000 0.000 0.303 258 I C -0.253 175.913 176.117 0.081 0.000 1.044 258 I CA -1.394 59.955 61.300 0.082 0.000 1.064 258 I CB 1.815 39.824 38.000 0.015 0.000 1.249 258 I HN 0.203 nan 8.210 nan 0.000 0.433 259 K N 2.625 123.069 120.400 0.073 0.000 2.355 259 K HA 0.057 4.377 4.320 0.000 0.000 0.270 259 K C 0.161 176.810 176.600 0.083 0.000 1.003 259 K CA -0.190 56.150 56.287 0.088 0.000 0.957 259 K CB 0.481 33.032 32.500 0.086 0.000 0.939 259 K HN 0.562 nan 8.250 nan 0.000 0.482 260 D N 0.748 121.243 120.400 0.159 0.000 2.149 260 D HA -0.194 4.446 4.640 0.000 0.000 0.194 260 D C 1.692 178.101 176.300 0.180 0.000 1.001 260 D CA 1.993 56.146 54.000 0.255 0.000 0.849 260 D CB -0.171 40.951 40.800 0.538 0.000 0.939 260 D HN 0.592 nan 8.370 nan 0.000 0.449 261 S N -0.665 115.135 115.700 0.167 0.000 2.515 261 S HA 0.109 4.579 4.470 0.000 0.000 0.231 261 S C 1.805 176.471 174.600 0.109 0.000 0.987 261 S CA 0.693 58.971 58.200 0.130 0.000 0.936 261 S CB 0.162 63.441 63.200 0.131 0.000 0.766 261 S HN 0.269 nan 8.310 nan 0.000 0.528 262 A N 0.924 123.785 122.820 0.069 0.000 2.169 262 A HA 0.446 4.766 4.320 0.000 0.000 0.210 262 A C 2.058 179.653 177.584 0.018 0.000 1.168 262 A CA 0.364 52.428 52.037 0.045 0.000 0.813 262 A CB -0.414 18.598 19.000 0.021 0.000 0.861 262 A HN 0.362 nan 8.150 nan 0.000 0.481 263 V N 0.238 120.128 119.914 -0.040 0.000 2.261 263 V HA -0.267 3.853 4.120 0.000 0.000 0.246 263 V C 3.059 179.163 176.094 0.015 0.000 1.047 263 V CA 2.127 64.348 62.300 -0.133 0.000 1.015 263 V CB -1.170 30.332 31.823 -0.536 0.000 0.642 263 V HN 0.561 nan 8.190 nan 0.000 0.446 264 A N -0.191 122.713 122.820 0.140 0.000 1.933 264 A HA -0.080 4.240 4.320 0.000 0.000 0.218 264 A C 2.410 180.269 177.584 0.458 0.000 1.175 264 A CA 2.032 54.275 52.037 0.343 0.000 0.628 264 A CB -0.755 18.445 19.000 0.333 0.000 0.814 264 A HN 0.572 nan 8.150 nan 0.000 0.444 265 A N -0.432 122.559 122.820 0.284 0.000 1.865 265 A HA -0.058 4.263 4.320 0.000 0.000 0.217 265 A C 2.221 179.771 177.584 -0.057 0.000 1.191 265 A CA 1.885 53.848 52.037 -0.123 0.000 0.623 265 A CB -1.150 17.718 19.000 -0.220 0.000 0.826 265 A HN 0.424 nan 8.150 nan 0.000 0.444 266 V N 0.839 120.741 119.914 -0.019 0.000 2.324 266 V HA -0.282 3.839 4.120 0.000 0.000 0.250 266 V C 3.002 179.088 176.094 -0.014 0.000 1.060 266 V CA 2.587 64.867 62.300 -0.034 0.000 1.042 266 V CB -1.437 30.363 31.823 -0.039 0.000 0.650 266 V HN 0.882 nan 8.190 nan 0.000 0.450 267 T N -2.938 111.639 114.554 0.037 0.000 3.007 267 T HA -0.209 4.141 4.350 0.000 0.000 0.270 267 T C 1.465 176.118 174.700 -0.078 0.000 1.107 267 T CA 1.331 63.423 62.100 -0.015 0.000 1.118 267 T CB -0.526 68.337 68.868 -0.009 0.000 0.889 267 T HN 0.661 nan 8.240 nan 0.000 0.506 268 H N 0.658 119.706 119.070 -0.036 0.000 2.526 268 H HA 0.337 4.893 4.556 0.000 0.000 0.274 268 H C 1.796 177.062 175.328 -0.104 0.000 0.999 268 H CA 0.236 56.255 56.048 -0.048 0.000 1.157 268 H CB 0.175 29.919 29.762 -0.030 0.000 1.407 268 H HN 0.633 nan 8.280 nan 0.000 0.568 269 G N 1.019 109.798 108.800 -0.034 0.000 2.132 269 G HA2 -0.246 3.714 3.960 0.000 0.000 0.234 269 G HA3 -0.246 3.714 3.960 0.000 0.000 0.234 269 G C 0.418 175.262 174.900 -0.092 0.000 0.989 269 G CA 0.100 45.159 45.100 -0.069 0.000 0.676 269 G HN 0.601 nan 8.290 nan 0.000 0.522 270 A N 0.111 122.857 122.820 -0.122 0.000 2.440 270 A HA 0.535 4.855 4.320 0.000 0.000 0.251 270 A C 0.463 177.985 177.584 -0.103 0.000 1.089 270 A CA 0.126 52.074 52.037 -0.150 0.000 0.779 270 A CB 0.372 19.238 19.000 -0.223 0.000 1.022 270 A HN 0.280 nan 8.150 nan 0.000 0.492 271 D N 0.327 120.673 120.400 -0.090 0.000 2.382 271 D HA 0.280 4.920 4.640 0.000 0.000 0.240 271 D C -0.176 176.086 176.300 -0.064 0.000 1.146 271 D CA 0.159 54.118 54.000 -0.068 0.000 0.897 271 D CB 0.813 41.578 40.800 -0.057 0.000 1.197 271 D HN 0.375 nan 8.370 nan 0.000 0.432 272 L N 1.613 122.806 121.223 -0.049 0.000 2.260 272 L HA 0.466 4.806 4.340 0.000 0.000 0.289 272 L C -0.373 176.480 176.870 -0.029 0.000 1.057 272 L CA -0.311 54.506 54.840 -0.039 0.000 0.811 272 L CB 0.429 42.467 42.059 -0.035 0.000 1.184 272 L HN 0.349 nan 8.230 nan 0.000 0.429 273 A N 4.341 127.146 122.820 -0.026 0.000 2.279 273 A HA 0.477 4.797 4.320 0.000 0.000 0.303 273 A C 1.212 178.794 177.584 -0.003 0.000 1.108 273 A CA -0.343 51.685 52.037 -0.016 0.000 0.830 273 A CB 0.924 19.913 19.000 -0.018 0.000 1.106 273 A HN 0.705 nan 8.150 nan 0.000 0.493 274 V N 1.547 121.462 119.914 0.001 0.000 2.317 274 V HA -0.187 3.933 4.120 0.000 0.000 0.251 274 V C -0.671 175.433 176.094 0.016 0.000 1.065 274 V CA 2.731 65.037 62.300 0.010 0.000 1.049 274 V CB -1.512 30.317 31.823 0.010 0.000 0.651 274 V HN 0.826 nan 8.190 nan 0.000 0.450 275 P HA -0.011 nan 4.420 nan 0.000 0.234 275 P C 1.347 178.664 177.300 0.029 0.000 1.167 275 P CA 1.400 64.513 63.100 0.022 0.000 0.763 275 P CB -0.298 31.415 31.700 0.020 0.000 0.835 276 G N -0.853 107.961 108.800 0.024 0.000 2.880 276 G HA2 0.067 4.027 3.960 0.000 0.000 0.209 276 G HA3 0.067 4.027 3.960 0.000 0.000 0.209 276 G C 0.509 175.432 174.900 0.039 0.000 1.157 276 G CA -0.123 44.995 45.100 0.030 0.000 0.779 276 G HN 0.226 nan 8.290 nan 0.000 0.539 277 I N 1.251 121.845 120.570 0.040 0.000 2.441 277 I HA 0.318 4.488 4.170 0.000 0.000 0.287 277 I C 1.327 177.484 176.117 0.067 0.000 1.049 277 I CA -0.518 60.817 61.300 0.057 0.000 1.381 277 I CB 1.902 39.933 38.000 0.052 0.000 1.409 277 I HN 0.076 nan 8.210 nan 0.000 0.523 278 A N 6.226 129.103 122.820 0.093 0.000 1.963 278 A HA 0.264 4.584 4.320 0.000 0.000 0.207 278 A C 0.726 178.348 177.584 0.064 0.000 1.243 278 A CA 0.709 52.791 52.037 0.075 0.000 0.728 278 A CB 0.318 19.366 19.000 0.080 0.000 0.895 278 A HN 0.687 nan 8.150 nan 0.000 0.467 279 K N -1.348 119.131 120.400 0.131 0.000 2.533 279 K HA 0.716 5.036 4.320 0.000 0.000 0.272 279 K C -1.410 175.379 176.600 0.315 0.000 0.985 279 K CA -0.478 55.879 56.287 0.117 0.000 0.876 279 K CB 2.622 35.056 32.500 -0.109 0.000 1.452 279 K HN 0.433 nan 8.250 nan 0.000 0.439 280 L N -2.719 118.667 121.223 0.273 0.000 2.582 280 L HA 0.548 4.888 4.340 0.000 0.000 0.257 280 L C -1.125 175.909 176.870 0.274 0.000 0.974 280 L CA -1.125 53.899 54.840 0.307 0.000 0.851 280 L CB 1.612 43.765 42.059 0.157 0.000 1.424 280 L HN 0.601 nan 8.230 nan 0.000 0.412 281 H N 0.858 120.130 119.070 0.336 0.000 2.790 281 H HA 0.543 5.099 4.556 0.000 0.000 0.358 281 H C 0.437 175.831 175.328 0.111 0.000 1.103 281 H CA 0.407 56.582 56.048 0.210 0.000 1.426 281 H CB 1.383 31.239 29.762 0.157 0.000 1.424 281 H HN 0.902 nan 8.280 nan 0.000 0.599 282 A N 1.844 124.806 122.820 0.236 0.000 2.407 282 A HA 0.421 4.741 4.320 0.000 0.000 0.248 282 A C 1.391 179.031 177.584 0.092 0.000 1.082 282 A CA 0.318 52.430 52.037 0.124 0.000 0.785 282 A CB -0.449 18.604 19.000 0.087 0.000 1.020 282 A HN 1.076 nan 8.150 nan 0.000 0.489 283 G N 0.752 109.589 108.800 0.062 0.000 2.157 283 G HA2 -0.192 3.769 3.960 0.000 0.000 0.239 283 G HA3 -0.192 3.769 3.960 0.000 0.000 0.239 283 G C 0.103 175.024 174.900 0.034 0.000 0.982 283 G CA 0.106 45.229 45.100 0.037 0.000 0.650 283 G HN 0.813 nan 8.290 nan 0.000 0.527 284 I N 1.186 121.785 120.570 0.048 0.000 2.598 284 I HA 0.220 4.390 4.170 0.000 0.000 0.284 284 I C 0.870 177.002 176.117 0.024 0.000 1.140 284 I CA 0.511 61.833 61.300 0.036 0.000 1.420 284 I CB 0.581 38.608 38.000 0.044 0.000 1.387 284 I HN 0.038 nan 8.210 nan 0.000 0.553 285 K N 6.254 126.663 120.400 0.016 0.000 2.166 285 K HA 0.527 4.847 4.320 0.000 0.000 0.245 285 K C -0.359 176.246 176.600 0.009 0.000 0.967 285 K CA -1.006 55.288 56.287 0.013 0.000 0.863 285 K CB 1.226 33.733 32.500 0.011 0.000 1.107 285 K HN 0.438 nan 8.250 nan 0.000 0.436 286 R N 0.323 120.828 120.500 0.007 0.000 2.538 286 R HA -0.000 4.340 4.340 0.000 0.000 0.282 286 R C 0.874 177.175 176.300 0.003 0.000 1.009 286 R CA 1.283 57.386 56.100 0.004 0.000 1.063 286 R CB 0.016 30.318 30.300 0.004 0.000 0.945 286 R HN 1.033 nan 8.270 nan 0.000 0.414 287 G N 2.179 110.979 108.800 0.000 0.000 2.217 287 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 287 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 287 G C -0.224 174.675 174.900 -0.001 0.000 0.990 287 G CA 0.025 45.124 45.100 -0.000 0.000 0.627 287 G HN 0.609 nan 8.290 nan 0.000 0.522 288 D N 0.472 120.871 120.400 -0.001 0.000 2.414 288 D HA 0.400 5.040 4.640 0.000 0.000 0.242 288 D C 0.747 177.040 176.300 -0.012 0.000 1.129 288 D CA -0.363 53.635 54.000 -0.005 0.000 0.885 288 D CB 1.220 42.018 40.800 -0.004 0.000 1.198 288 D HN 0.306 nan 8.370 nan 0.000 0.437 289 L N 3.479 124.692 121.223 -0.016 0.000 2.462 289 L HA 0.208 4.548 4.340 0.000 0.000 0.272 289 L C -0.470 176.373 176.870 -0.045 0.000 1.166 289 L CA 0.019 54.844 54.840 -0.025 0.000 0.880 289 L CB 0.411 42.456 42.059 -0.022 0.000 1.142 289 L HN 0.214 nan 8.230 nan 0.000 0.473 290 V N 2.814 122.701 119.914 -0.046 0.000 2.914 290 V HA 0.980 5.100 4.120 0.000 0.000 0.314 290 V C -0.200 175.845 176.094 -0.082 0.000 1.084 290 V CA -0.486 61.774 62.300 -0.067 0.000 0.963 290 V CB 1.372 33.160 31.823 -0.059 0.000 1.025 290 V HN 1.074 nan 8.190 nan 0.000 0.432 291 A N 4.437 127.179 122.820 -0.129 0.000 2.276 291 A HA 0.842 5.162 4.320 0.000 0.000 0.316 291 A C -0.359 177.096 177.584 -0.215 0.000 1.229 291 A CA -0.662 51.288 52.037 -0.144 0.000 0.851 291 A CB 0.339 19.239 19.000 -0.166 0.000 1.165 291 A HN 0.905 nan 8.150 nan 0.000 0.513 292 I N 3.967 124.444 120.570 -0.154 0.000 2.315 292 I HA 0.261 4.431 4.170 0.000 0.000 0.291 292 I C -0.263 175.737 176.117 -0.195 0.000 1.006 292 I CA -0.082 61.112 61.300 -0.176 0.000 1.265 292 I CB 0.988 38.931 38.000 -0.094 0.000 1.387 292 I HN 0.524 nan 8.210 nan 0.000 0.475 293 M N 4.668 124.082 119.600 -0.310 0.000 2.598 293 M HA 0.399 4.879 4.480 0.000 0.000 0.317 293 M C 0.248 176.504 176.300 -0.073 0.000 1.179 293 M CA -0.724 54.420 55.300 -0.260 0.000 0.936 293 M CB 1.766 34.018 32.600 -0.580 0.000 1.713 293 M HN 0.581 nan 8.290 nan 0.000 0.460 294 T N -1.521 113.058 114.554 0.042 0.000 2.816 294 T HA 0.482 4.833 4.350 0.000 0.000 0.282 294 T C 1.242 176.102 174.700 0.267 0.000 0.993 294 T CA -0.738 61.428 62.100 0.109 0.000 0.994 294 T CB 0.721 69.658 68.868 0.114 0.000 1.025 294 T HN 0.598 nan 8.240 nan 0.000 0.529 295 L N 0.038 121.403 121.223 0.236 0.000 2.456 295 L HA 0.022 4.362 4.340 0.000 0.000 0.224 295 L C 2.320 179.299 176.870 0.181 0.000 1.148 295 L CA 1.106 56.074 54.840 0.213 0.000 0.825 295 L CB -0.440 41.703 42.059 0.140 0.000 0.937 295 L HN 0.727 nan 8.230 nan 0.000 0.450 296 K N -0.582 119.942 120.400 0.207 0.000 2.417 296 K HA 0.037 4.358 4.320 0.000 0.000 0.196 296 K C -0.367 176.344 176.600 0.184 0.000 1.023 296 K CA -0.075 56.313 56.287 0.168 0.000 1.122 296 K CB 0.318 32.920 32.500 0.170 0.000 0.850 296 K HN 0.084 nan 8.250 nan 0.000 0.521 297 D N 1.673 122.222 120.400 0.248 0.000 2.800 297 D HA -0.151 4.489 4.640 0.000 0.000 0.232 297 D C -0.792 175.609 176.300 0.168 0.000 1.137 297 D CA 1.078 55.227 54.000 0.249 0.000 0.718 297 D CB -1.362 39.582 40.800 0.240 0.000 1.084 297 D HN 0.418 nan 8.370 nan 0.000 0.432 298 E N -0.152 120.153 120.200 0.174 0.000 2.266 298 E HA 0.405 4.755 4.350 0.000 0.000 0.277 298 E C 0.308 176.966 176.600 0.097 0.000 1.018 298 E CA -0.978 55.529 56.400 0.180 0.000 0.840 298 E CB 1.293 31.172 29.700 0.299 0.000 1.082 298 E HN 0.073 nan 8.360 nan 0.000 0.395 299 L N 4.350 125.613 121.223 0.068 0.000 2.369 299 L HA 0.028 4.368 4.340 0.000 0.000 0.279 299 L C 0.162 177.061 176.870 0.049 0.000 1.108 299 L CA 0.435 55.283 54.840 0.013 0.000 0.852 299 L CB 0.706 42.739 42.059 -0.043 0.000 1.169 299 L HN 0.534 nan 8.230 nan 0.000 0.452 300 V N 4.871 124.802 119.914 0.029 0.000 2.341 300 V HA 0.459 4.579 4.120 0.000 0.000 0.240 300 V C 0.921 177.070 176.094 0.091 0.000 1.035 300 V CA 1.040 63.356 62.300 0.026 0.000 1.033 300 V CB -0.654 31.152 31.823 -0.028 0.000 0.678 300 V HN 0.942 nan 8.190 nan 0.000 0.464 301 A N -0.898 121.981 122.820 0.098 0.000 2.586 301 A HA 0.707 5.027 4.320 0.000 0.000 0.290 301 A C -2.107 175.551 177.584 0.124 0.000 1.086 301 A CA -0.391 51.723 52.037 0.128 0.000 0.665 301 A CB 1.264 20.265 19.000 0.003 0.000 1.279 301 A HN 0.064 nan 8.150 nan 0.000 0.423 302 L N 0.495 121.802 121.223 0.141 0.000 2.331 302 L HA 0.891 5.231 4.340 0.000 0.000 0.275 302 L C 0.753 177.634 176.870 0.018 0.000 1.022 302 L CA 0.577 55.473 54.840 0.093 0.000 0.812 302 L CB 1.571 43.734 42.059 0.173 0.000 1.257 302 L HN 1.290 nan 8.230 nan 0.000 0.435 303 G N 1.476 110.273 108.800 -0.005 0.000 2.663 303 G HA2 0.490 4.450 3.960 0.000 0.000 0.299 303 G HA3 0.490 4.450 3.960 0.000 0.000 0.299 303 G C -1.706 173.182 174.900 -0.020 0.000 1.372 303 G CA -0.600 44.488 45.100 -0.020 0.000 0.781 303 G HN 0.355 nan 8.290 nan 0.000 0.491 304 K N 0.089 120.476 120.400 -0.021 0.000 2.376 304 K HA 0.646 4.966 4.320 0.000 0.000 0.257 304 K C 0.084 176.674 176.600 -0.017 0.000 0.939 304 K CA -0.576 55.701 56.287 -0.017 0.000 0.809 304 K CB 1.735 34.227 32.500 -0.014 0.000 1.121 304 K HN 0.746 nan 8.250 nan 0.000 0.425 305 A N 4.534 127.346 122.820 -0.014 0.000 2.520 305 A HA 0.111 4.431 4.320 0.000 0.000 0.245 305 A C 0.688 178.268 177.584 -0.007 0.000 1.072 305 A CA 0.070 52.101 52.037 -0.010 0.000 0.761 305 A CB 0.187 19.184 19.000 -0.004 0.000 1.004 305 A HN 0.783 nan 8.150 nan 0.000 0.499 306 M N 1.440 121.036 119.600 -0.008 0.000 2.367 306 M HA 0.281 4.761 4.480 0.000 0.000 0.256 306 M C 0.212 176.511 176.300 -0.002 0.000 1.091 306 M CA 1.017 56.313 55.300 -0.007 0.000 1.049 306 M CB -0.767 31.827 32.600 -0.010 0.000 1.406 306 M HN 0.727 nan 8.290 nan 0.000 0.498 307 M N -0.268 119.333 119.600 0.001 0.000 2.691 307 M HA 0.363 4.843 4.480 0.000 0.000 0.293 307 M C 0.280 176.586 176.300 0.010 0.000 1.259 307 M CA -0.704 54.599 55.300 0.005 0.000 0.827 307 M CB 2.311 34.914 32.600 0.006 0.000 1.753 307 M HN 0.048 nan 8.290 nan 0.000 0.465 308 T N -1.991 112.571 114.554 0.013 0.000 2.874 308 T HA 0.299 4.649 4.350 0.000 0.000 0.281 308 T C 0.855 175.570 174.700 0.025 0.000 0.994 308 T CA -0.573 61.538 62.100 0.018 0.000 1.015 308 T CB 1.214 70.092 68.868 0.017 0.000 1.028 308 T HN 0.585 nan 8.240 nan 0.000 0.523 309 S N 0.819 116.539 115.700 0.034 0.000 2.368 309 S HA -0.183 4.287 4.470 0.000 0.000 0.226 309 S C 2.246 176.869 174.600 0.038 0.000 1.044 309 S CA 1.376 59.603 58.200 0.046 0.000 1.062 309 S CB -0.468 62.769 63.200 0.061 0.000 0.931 309 S HN 0.724 nan 8.310 nan 0.000 0.440 310 Q N 0.689 120.508 119.800 0.031 0.000 2.170 310 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 310 Q C 2.081 178.094 176.000 0.021 0.000 0.976 310 Q CA 1.112 56.931 55.803 0.025 0.000 0.858 310 Q CB -0.335 28.415 28.738 0.021 0.000 0.907 310 Q HN 0.676 nan 8.270 nan 0.000 0.433 311 E N 0.008 120.220 120.200 0.019 0.000 2.047 311 E HA -0.103 4.247 4.350 0.000 0.000 0.191 311 E C 2.108 178.718 176.600 0.016 0.000 0.987 311 E CA 0.843 57.252 56.400 0.015 0.000 0.799 311 E CB -0.112 29.595 29.700 0.012 0.000 0.752 311 E HN 0.328 nan 8.360 nan 0.000 0.449 312 M N 0.301 119.913 119.600 0.020 0.000 2.149 312 M HA -0.184 4.296 4.480 0.000 0.000 0.261 312 M C 2.360 178.675 176.300 0.025 0.000 1.064 312 M CA 1.078 56.391 55.300 0.022 0.000 1.102 312 M CB -0.218 32.399 32.600 0.028 0.000 1.369 312 M HN 0.114 nan 8.290 nan 0.000 0.408 313 L N 0.771 122.010 121.223 0.027 0.000 2.072 313 L HA -0.166 4.174 4.340 0.000 0.000 0.205 313 L C 2.581 179.462 176.870 0.019 0.000 1.079 313 L CA 1.773 56.628 54.840 0.025 0.000 0.752 313 L CB -0.486 41.590 42.059 0.027 0.000 0.906 313 L HN 0.381 nan 8.230 nan 0.000 0.436 314 E N -0.776 119.434 120.200 0.017 0.000 2.230 314 E HA -0.081 4.269 4.350 0.000 0.000 0.192 314 E C 0.501 177.108 176.600 0.012 0.000 0.987 314 E CA 0.301 56.709 56.400 0.013 0.000 0.841 314 E CB 0.037 29.744 29.700 0.012 0.000 0.783 314 E HN 0.366 nan 8.360 nan 0.000 0.481 315 K N 0.494 120.901 120.400 0.012 0.000 2.109 315 K HA 0.169 4.489 4.320 0.000 0.000 0.243 315 K C 0.828 177.434 176.600 0.011 0.000 1.006 315 K CA 0.462 56.756 56.287 0.010 0.000 0.917 315 K CB 1.476 33.981 32.500 0.009 0.000 1.081 315 K HN 0.088 nan 8.250 nan 0.000 0.468 316 T N -2.436 112.124 114.554 0.009 0.000 2.975 316 T HA 0.234 4.584 4.350 0.000 0.000 0.261 316 T C 0.270 174.975 174.700 0.009 0.000 0.984 316 T CA -0.097 62.009 62.100 0.010 0.000 0.911 316 T CB 0.412 69.286 68.868 0.010 0.000 1.127 316 T HN 0.347 nan 8.240 nan 0.000 0.514 317 K N -0.143 120.260 120.400 0.006 0.000 2.533 317 K HA 0.625 4.945 4.320 0.000 0.000 0.272 317 K C -0.740 175.860 176.600 0.000 0.000 0.985 317 K CA -0.487 55.802 56.287 0.003 0.000 0.876 317 K CB 2.250 34.751 32.500 0.002 0.000 1.452 317 K HN 0.412 nan 8.250 nan 0.000 0.439 318 G N 0.931 109.728 108.800 -0.004 0.000 2.515 318 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 318 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 318 G C -1.267 173.627 174.900 -0.010 0.000 1.274 318 G CA -1.112 43.984 45.100 -0.007 0.000 0.874 318 G HN 0.303 nan 8.290 nan 0.000 0.631 319 I N 1.832 122.394 120.570 -0.014 0.000 2.436 319 I HA 0.384 4.554 4.170 0.000 0.000 0.289 319 I C 1.634 177.743 176.117 -0.013 0.000 1.083 319 I CA 0.737 62.026 61.300 -0.018 0.000 1.372 319 I CB 0.409 38.395 38.000 -0.023 0.000 1.408 319 I HN 0.923 nan 8.210 nan 0.000 0.516 320 A N 7.044 129.856 122.820 -0.012 0.000 1.887 320 A HA 0.203 4.523 4.320 0.000 0.000 0.212 320 A C 0.775 178.351 177.584 -0.013 0.000 1.198 320 A CA 0.689 52.721 52.037 -0.008 0.000 0.628 320 A CB 0.309 19.308 19.000 -0.003 0.000 0.847 320 A HN 0.447 nan 8.150 nan 0.000 0.449 321 V N 0.980 120.882 119.914 -0.020 0.000 2.686 321 V HA 0.289 4.409 4.120 0.000 0.000 0.306 321 V C -1.593 174.483 176.094 -0.031 0.000 1.065 321 V CA -0.984 61.300 62.300 -0.025 0.000 0.894 321 V CB 1.816 33.620 31.823 -0.031 0.000 1.004 321 V HN 0.381 nan 8.190 nan 0.000 0.424 322 D N 3.495 123.878 120.400 -0.029 0.000 2.336 322 D HA 0.214 4.854 4.640 0.000 0.000 0.249 322 D C -0.222 176.055 176.300 -0.038 0.000 1.213 322 D CA 0.137 54.117 54.000 -0.034 0.000 0.870 322 D CB 1.547 42.330 40.800 -0.028 0.000 1.076 322 D HN 0.258 nan 8.370 nan 0.000 0.483 323 V N 5.319 125.205 119.914 -0.047 0.000 2.439 323 V HA 0.091 4.211 4.120 0.000 0.000 0.271 323 V C 1.296 177.354 176.094 -0.059 0.000 1.040 323 V CA 0.284 62.553 62.300 -0.052 0.000 1.002 323 V CB 1.024 32.810 31.823 -0.060 0.000 1.000 323 V HN 0.592 nan 8.190 nan 0.000 0.477 324 E N 2.919 123.084 120.200 -0.058 0.000 2.421 324 E HA 0.209 4.559 4.350 0.000 0.000 0.209 324 E C -0.058 176.481 176.600 -0.103 0.000 0.871 324 E CA 0.067 56.428 56.400 -0.066 0.000 1.064 324 E CB 0.699 30.373 29.700 -0.044 0.000 1.075 324 E HN 0.408 nan 8.360 nan 0.000 0.513 325 K N 1.415 121.738 120.400 -0.127 0.000 2.541 325 K HA 0.391 4.711 4.320 0.000 0.000 0.250 325 K C -1.191 175.191 176.600 -0.364 0.000 0.950 325 K CA -0.497 55.628 56.287 -0.270 0.000 0.805 325 K CB 2.643 34.995 32.500 -0.246 0.000 1.166 325 K HN -0.163 nan 8.250 nan 0.000 0.430 326 V N 4.590 124.236 119.914 -0.446 0.000 2.417 326 V HA 0.391 4.511 4.120 0.000 0.000 0.291 326 V C 0.352 176.155 176.094 -0.486 0.000 1.024 326 V CA -0.396 61.705 62.300 -0.331 0.000 0.861 326 V CB 0.960 32.665 31.823 -0.197 0.000 0.985 326 V HN 0.676 nan 8.190 nan 0.000 0.436 327 F N 1.767 121.687 119.950 -0.051 0.000 2.500 327 F HA 0.338 4.865 4.527 -0.000 0.000 0.285 327 F C 1.176 176.926 175.800 -0.083 0.000 1.088 327 F CA -0.001 57.989 58.000 -0.016 0.000 1.432 327 F CB 0.415 39.429 39.000 0.024 0.000 1.131 327 F HN 0.334 nan 8.300 nan 0.000 0.582 328 M N 3.048 122.625 119.600 -0.039 0.000 2.188 328 M HA 0.262 4.742 4.480 0.000 0.000 0.354 328 M C -2.455 173.604 176.300 -0.402 0.000 1.342 328 M CA -1.766 53.309 55.300 -0.375 0.000 1.117 328 M CB 0.752 33.208 32.600 -0.240 0.000 1.670 328 M HN -0.260 nan 8.290 nan 0.000 0.466 329 P HA 0.076 nan 4.420 nan 0.000 0.268 329 P C -0.413 176.753 177.300 -0.222 0.000 1.208 329 P CA 0.098 62.960 63.100 -0.395 0.000 0.777 329 P CB 0.438 31.867 31.700 -0.451 0.000 0.875 330 R N 1.500 121.933 120.500 -0.111 0.000 2.237 330 R HA -0.092 4.249 4.340 0.000 0.000 0.219 330 R C 0.911 177.309 176.300 0.163 0.000 1.080 330 R CA 1.342 57.417 56.100 -0.040 0.000 0.995 330 R CB -0.322 29.810 30.300 -0.280 0.000 0.875 330 R HN 0.619 nan 8.270 nan 0.000 0.462 331 D N -1.395 119.116 120.400 0.186 0.000 2.340 331 D HA -0.081 4.559 4.640 0.000 0.000 0.217 331 D C 0.962 177.505 176.300 0.405 0.000 1.081 331 D CA -0.080 54.075 54.000 0.259 0.000 0.842 331 D CB -0.160 40.778 40.800 0.229 0.000 0.934 331 D HN 0.080 nan 8.370 nan 0.000 0.511 332 W N 0.525 121.933 121.300 0.181 0.000 2.418 332 W HA 0.137 4.797 4.660 0.001 0.000 0.292 332 W C 0.138 176.657 176.519 -0.000 0.000 1.213 332 W CA 0.141 57.599 57.345 0.189 0.000 1.283 332 W CB -0.511 29.138 29.460 0.316 0.000 1.119 332 W HN -0.102 nan 8.180 nan 0.000 0.542 333 Y N -0.119 120.284 120.300 0.172 0.000 2.509 333 Y HA 0.402 4.953 4.550 0.001 0.000 0.341 333 Y C -1.827 173.914 175.900 -0.265 0.000 1.038 333 Y CA -3.255 54.762 58.100 -0.138 0.000 1.089 333 Y CB 0.592 39.022 38.460 -0.049 0.000 1.241 333 Y HN -0.396 nan 8.280 nan 0.000 0.468 334 P HA 0.201 nan 4.420 nan 0.000 0.277 334 P C -1.338 175.764 177.300 -0.330 0.000 1.240 334 P CA -0.787 62.066 63.100 -0.413 0.000 0.798 334 P CB 0.626 31.965 31.700 -0.601 0.000 0.979 335 K N 2.146 122.303 120.400 -0.405 0.000 2.110 335 K HA 0.094 4.414 4.320 0.000 0.000 0.260 335 K C 0.607 176.776 176.600 -0.719 0.000 1.126 335 K CA -0.272 55.545 56.287 -0.782 0.000 1.005 335 K CB -0.324 31.416 32.500 -1.266 0.000 1.336 335 K HN 0.261 nan 8.250 nan 0.000 0.369 336 L N 1.467 122.480 121.223 -0.350 0.000 2.395 336 L HA 0.014 4.354 4.340 0.000 0.000 0.218 336 L C 0.640 177.460 176.870 -0.084 0.000 1.130 336 L CA 0.553 55.287 54.840 -0.176 0.000 0.826 336 L CB -0.944 41.090 42.059 -0.041 0.000 0.941 336 L HN 0.601 nan 8.230 nan 0.000 0.451 337 W N 0.000 121.263 121.300 -0.061 0.000 2.388 337 W HA 0.000 4.661 4.660 0.001 0.000 0.303 337 W CA 0.000 57.317 57.345 -0.047 0.000 1.226 337 W CB 0.000 29.425 29.460 -0.059 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535