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 3mes_1_B DATA FIRST_RESID 50 DATA SEQUENCE DTEIIIGICR KNIPGWKEIN ESYIEVKQIF SGLTNQLFVV SIVNEXXXXX DATA SEQUENCE LKHPRILFRI YGKHVXXFYD SKVELDVFRY LSNINIAPNI IADFPEGRIE DATA SEQUENCE EFIDGEPLTT KQLQLTHICV EVAKNMGSLH IINSKRADFP SRFDKEPILF DATA SEQUENCE KRIYLWREEA KIQVSKNNXQ IDKELYSKIL EEIDQLEELI MGGEKFSMER DATA SEQUENCE ALELKLYSPA FSLVFAHNDL QENNLLQTQN NIRMIDYEYS AINFAGADIA DATA SEQUENCE NYFCEYIYDY CSEKQPYFKF KYEDYPCEEL RKLFISVYLS QTLQEQVMPS DATA SEQUENCE QQIVHIMTKA VEVFTLISHI TWGLWSIAXX XXXXXXSVEF DFTEYANTRF DATA SEQUENCE THYLQKKKEL IDQGILPLNS WLFN 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 50 D HA 0.000 nan 4.640 nan 0.000 0.175 50 D C 0.000 176.160 176.300 -0.234 0.000 2.045 50 D CA 0.000 53.919 54.000 -0.134 0.000 0.868 50 D CB 0.000 40.744 40.800 -0.094 0.000 0.688 51 T N 1.426 115.865 114.554 -0.193 0.000 2.812 51 T HA -0.096 4.251 4.350 -0.005 0.000 0.264 51 T C 1.362 175.946 174.700 -0.194 0.000 1.042 51 T CA 1.365 63.330 62.100 -0.224 0.000 1.140 51 T CB -0.028 68.757 68.868 -0.138 0.000 0.870 51 T HN 0.394 nan 8.240 nan 0.000 0.445 52 E N 0.716 120.836 120.200 -0.133 0.000 2.153 52 E HA 0.017 4.364 4.350 -0.005 0.000 0.194 52 E C 1.901 178.434 176.600 -0.112 0.000 0.988 52 E CA 0.755 57.094 56.400 -0.101 0.000 0.811 52 E CB -0.308 29.350 29.700 -0.071 0.000 0.746 52 E HN 0.505 nan 8.360 nan 0.000 0.466 53 I N -0.181 120.304 120.570 -0.141 0.000 2.439 53 I HA -0.176 3.991 4.170 -0.005 0.000 0.251 53 I C 1.864 177.863 176.117 -0.195 0.000 1.139 53 I CA 0.630 61.847 61.300 -0.138 0.000 1.438 53 I CB -0.066 37.860 38.000 -0.123 0.000 1.085 53 I HN 0.142 nan 8.210 nan 0.000 0.427 54 I N 0.522 120.887 120.570 -0.342 0.000 2.353 54 I HA -0.238 3.929 4.170 -0.005 0.000 0.248 54 I C 2.348 178.292 176.117 -0.288 0.000 1.119 54 I CA 1.314 62.267 61.300 -0.578 0.000 1.417 54 I CB -0.114 37.295 38.000 -0.985 0.000 1.078 54 I HN 0.122 nan 8.210 nan 0.000 0.421 55 I N 0.690 121.158 120.570 -0.171 0.000 2.315 55 I HA -0.157 4.010 4.170 -0.005 0.000 0.248 55 I C 2.665 178.800 176.117 0.030 0.000 1.117 55 I CA 1.428 62.715 61.300 -0.022 0.000 1.404 55 I CB -0.885 37.101 38.000 -0.024 0.000 1.071 55 I HN 0.247 nan 8.210 nan 0.000 0.419 56 G N 1.419 110.209 108.800 -0.015 0.000 2.418 56 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.217 56 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.217 56 G C 1.708 176.620 174.900 0.019 0.000 1.158 56 G CA 0.508 45.610 45.100 0.004 0.000 0.771 56 G HN 0.294 nan 8.290 nan 0.000 0.545 57 I N 0.265 120.840 120.570 0.007 0.000 2.361 57 I HA -0.186 3.981 4.170 -0.005 0.000 0.251 57 I C 2.716 178.889 176.117 0.093 0.000 1.133 57 I CA 0.486 61.809 61.300 0.038 0.000 1.413 57 I CB -0.190 37.868 38.000 0.096 0.000 1.073 57 I HN 0.211 nan 8.210 nan 0.000 0.424 58 C N 0.795 120.168 119.300 0.123 0.000 2.476 58 C HA -0.069 4.388 4.460 -0.005 0.000 0.278 58 C C 2.813 177.872 174.990 0.115 0.000 1.274 58 C CA 0.455 59.524 59.018 0.085 0.000 1.713 58 C CB -1.029 26.803 27.740 0.153 0.000 2.039 58 C HN 0.441 nan 8.230 nan 0.000 0.484 59 R N 1.420 122.063 120.500 0.237 0.000 2.152 59 R HA -0.127 4.210 4.340 -0.005 0.000 0.232 59 R C 2.003 178.398 176.300 0.158 0.000 1.117 59 R CA 0.973 57.240 56.100 0.279 0.000 0.981 59 R CB -0.465 29.964 30.300 0.215 0.000 0.870 59 R HN 0.588 nan 8.270 nan 0.000 0.451 60 K N 0.591 121.044 120.400 0.089 0.000 2.243 60 K HA 0.015 4.332 4.320 -0.005 0.000 0.201 60 K C 1.198 177.817 176.600 0.031 0.000 1.051 60 K CA 0.800 57.118 56.287 0.051 0.000 0.970 60 K CB 0.304 32.819 32.500 0.024 0.000 0.755 60 K HN 0.132 nan 8.250 nan 0.000 0.465 61 N N -0.014 118.691 118.700 0.010 0.000 2.317 61 N HA 0.124 4.861 4.740 -0.005 0.000 0.199 61 N C -0.139 175.326 175.510 -0.075 0.000 1.145 61 N CA 0.072 53.111 53.050 -0.018 0.000 0.882 61 N CB 0.992 39.476 38.487 -0.004 0.000 1.113 61 N HN 0.074 nan 8.380 nan 0.000 0.486 62 I N 3.622 124.101 120.570 -0.153 0.000 2.301 62 I HA 0.231 4.399 4.170 -0.005 0.000 0.292 62 I C -2.332 173.735 176.117 -0.085 0.000 1.046 62 I CA -1.789 59.321 61.300 -0.316 0.000 1.282 62 I CB 0.922 38.335 38.000 -0.978 0.000 1.409 62 I HN -0.355 nan 8.210 nan 0.000 0.484 63 P HA -0.029 nan 4.420 nan 0.000 0.260 63 P C 0.958 178.405 177.300 0.246 0.000 1.172 63 P CA 0.918 64.091 63.100 0.121 0.000 0.760 63 P CB 0.530 32.303 31.700 0.122 0.000 0.773 64 G N 1.871 110.816 108.800 0.241 0.000 2.234 64 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.235 64 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.235 64 G C 0.639 175.739 174.900 0.333 0.000 0.997 64 G CA -0.221 45.039 45.100 0.266 0.000 0.623 64 G HN 0.414 nan 8.290 nan 0.000 0.514 65 W N 0.912 122.245 121.300 0.055 0.000 2.863 65 W HA 0.426 5.083 4.660 -0.005 0.000 0.258 65 W C 2.157 178.701 176.519 0.042 0.000 1.298 65 W CA 0.719 58.095 57.345 0.052 0.000 1.451 65 W CB -0.179 29.318 29.460 0.062 0.000 1.107 65 W HN 0.311 nan 8.180 nan 0.000 0.641 66 K N 1.098 121.647 120.400 0.247 0.000 2.052 66 K HA -0.228 4.089 4.320 -0.005 0.000 0.215 66 K C 1.551 178.215 176.600 0.107 0.000 1.053 66 K CA 1.877 58.254 56.287 0.150 0.000 0.934 66 K CB -0.183 32.381 32.500 0.107 0.000 0.717 66 K HN -0.119 nan 8.250 nan 0.000 0.450 67 E N -0.063 120.187 120.200 0.083 0.000 2.479 67 E HA 0.099 4.447 4.350 -0.005 0.000 0.193 67 E C -0.017 176.605 176.600 0.036 0.000 1.049 67 E CA 0.020 56.450 56.400 0.050 0.000 0.870 67 E CB 0.091 29.812 29.700 0.034 0.000 0.944 67 E HN 0.377 nan 8.360 nan 0.000 0.492 68 I N 2.415 123.002 120.570 0.029 0.000 2.533 68 I HA -0.035 4.132 4.170 -0.005 0.000 0.284 68 I C 1.060 177.212 176.117 0.058 0.000 1.109 68 I CA -0.071 61.227 61.300 -0.005 0.000 1.412 68 I CB 0.224 38.147 38.000 -0.130 0.000 1.396 68 I HN -0.110 nan 8.210 nan 0.000 0.543 69 N N 5.152 123.939 118.700 0.145 0.000 2.492 69 N HA -0.040 4.697 4.740 -0.005 0.000 0.262 69 N C 0.693 176.243 175.510 0.067 0.000 1.202 69 N CA -0.314 52.814 53.050 0.131 0.000 0.926 69 N CB 1.020 39.615 38.487 0.181 0.000 1.078 69 N HN 0.507 nan 8.380 nan 0.000 0.454 70 E N 1.070 121.267 120.200 -0.005 0.000 2.209 70 E HA -0.196 4.151 4.350 -0.005 0.000 0.196 70 E C 1.763 178.302 176.600 -0.103 0.000 0.993 70 E CA 1.280 57.658 56.400 -0.036 0.000 0.819 70 E CB -0.149 29.529 29.700 -0.037 0.000 0.745 70 E HN 0.718 nan 8.360 nan 0.000 0.477 71 S N -0.328 115.246 115.700 -0.211 0.000 2.469 71 S HA -0.163 4.305 4.470 -0.005 0.000 0.238 71 S C 1.160 175.498 174.600 -0.436 0.000 0.998 71 S CA 0.595 58.578 58.200 -0.361 0.000 0.957 71 S CB -0.342 62.552 63.200 -0.511 0.000 0.764 71 S HN 0.339 nan 8.310 nan 0.000 0.514 72 Y N 1.043 121.292 120.300 -0.085 0.000 2.485 72 Y HA 0.537 5.084 4.550 -0.005 0.000 0.260 72 Y C 0.395 176.208 175.900 -0.146 0.000 1.173 72 Y CA -0.949 57.085 58.100 -0.110 0.000 1.252 72 Y CB -0.026 38.357 38.460 -0.128 0.000 1.123 72 Y HN 0.250 nan 8.280 nan 0.000 0.524 73 I N 1.484 122.034 120.570 -0.034 0.000 2.404 73 I HA 0.287 4.454 4.170 -0.005 0.000 0.293 73 I C -0.517 175.579 176.117 -0.035 0.000 0.992 73 I CA -0.978 60.285 61.300 -0.062 0.000 1.149 73 I CB 1.848 39.818 38.000 -0.050 0.000 1.315 73 I HN 0.103 nan 8.210 nan 0.000 0.446 74 E N 6.115 126.305 120.200 -0.018 0.000 2.199 74 E HA 0.558 4.906 4.350 -0.005 0.000 0.265 74 E C -1.678 174.929 176.600 0.012 0.000 0.882 74 E CA -0.775 55.620 56.400 -0.009 0.000 0.759 74 E CB 2.102 31.797 29.700 -0.008 0.000 1.148 74 E HN 0.273 nan 8.360 nan 0.000 0.412 75 V N 3.785 123.698 119.914 -0.001 0.000 2.370 75 V HA 0.356 4.473 4.120 -0.005 0.000 0.279 75 V C -0.429 175.705 176.094 0.067 0.000 1.029 75 V CA -0.531 61.774 62.300 0.007 0.000 0.870 75 V CB 0.816 32.574 31.823 -0.109 0.000 0.984 75 V HN 0.762 nan 8.190 nan 0.000 0.451 76 K N 4.703 125.174 120.400 0.118 0.000 2.579 76 K HA 0.448 4.765 4.320 -0.005 0.000 0.250 76 K C -0.592 176.083 176.600 0.126 0.000 0.952 76 K CA -0.486 55.873 56.287 0.120 0.000 0.857 76 K CB 1.524 34.062 32.500 0.064 0.000 1.123 76 K HN 0.627 nan 8.250 nan 0.000 0.433 77 Q N 5.123 124.987 119.800 0.107 0.000 2.313 77 Q HA 0.279 4.617 4.340 -0.005 0.000 0.266 77 Q C -0.307 175.359 176.000 -0.557 0.000 0.989 77 Q CA -0.544 55.047 55.803 -0.354 0.000 0.890 77 Q CB 0.523 28.947 28.738 -0.523 0.000 1.200 77 Q HN 0.818 nan 8.270 nan 0.000 0.396 78 I N 0.364 120.549 120.570 -0.642 0.000 2.525 78 I HA 0.388 4.556 4.170 -0.005 0.000 0.301 78 I C -0.916 174.793 176.117 -0.680 0.000 0.992 78 I CA -0.866 60.174 61.300 -0.434 0.000 1.162 78 I CB 1.123 39.036 38.000 -0.145 0.000 1.332 78 I HN 0.624 nan 8.210 nan 0.000 0.458 79 F N 2.638 122.547 119.950 -0.070 0.000 2.805 79 F HA 0.265 4.789 4.527 -0.005 0.000 0.317 79 F C 1.858 177.625 175.800 -0.054 0.000 1.146 79 F CA -0.252 57.703 58.000 -0.074 0.000 1.265 79 F CB 0.604 39.567 39.000 -0.061 0.000 0.992 79 F HN 0.643 nan 8.300 nan 0.000 0.511 80 S N -0.103 115.630 115.700 0.055 0.000 2.562 80 S HA 0.174 4.641 4.470 -0.005 0.000 0.221 80 S C 1.386 175.983 174.600 -0.005 0.000 0.975 80 S CA 0.448 58.666 58.200 0.030 0.000 0.918 80 S CB -0.405 62.808 63.200 0.021 0.000 0.772 80 S HN 0.405 nan 8.310 nan 0.000 0.531 81 G N 0.397 109.184 108.800 -0.021 0.000 2.563 81 G HA2 0.468 4.425 3.960 -0.005 0.000 0.283 81 G HA3 0.468 4.425 3.960 -0.005 0.000 0.283 81 G C 0.142 175.028 174.900 -0.024 0.000 1.309 81 G CA -0.400 44.678 45.100 -0.035 0.000 1.022 81 G HN 0.342 nan 8.290 nan 0.000 0.501 82 L N -2.139 119.059 121.223 -0.041 0.000 2.948 82 L HA 0.314 4.652 4.340 -0.005 0.000 0.259 82 L C 2.033 178.828 176.870 -0.125 0.000 1.136 82 L CA 1.089 55.895 54.840 -0.057 0.000 0.959 82 L CB 0.690 42.731 42.059 -0.029 0.000 1.370 82 L HN 0.631 nan 8.230 nan 0.000 0.552 83 T N -1.726 112.751 114.554 -0.128 0.000 3.250 83 T HA 0.298 4.645 4.350 -0.005 0.000 0.265 83 T C 0.507 175.164 174.700 -0.072 0.000 0.973 83 T CA -0.260 61.738 62.100 -0.171 0.000 1.040 83 T CB 0.448 69.152 68.868 -0.273 0.000 1.167 83 T HN -0.004 nan 8.240 nan 0.000 0.471 84 N N 2.176 120.852 118.700 -0.039 0.000 2.482 84 N HA 0.356 5.093 4.740 -0.005 0.000 0.279 84 N C -0.636 174.839 175.510 -0.060 0.000 1.182 84 N CA -0.330 52.717 53.050 -0.005 0.000 0.969 84 N CB 0.871 39.378 38.487 0.034 0.000 1.201 84 N HN 0.327 nan 8.380 nan 0.000 0.523 85 Q N 1.049 120.821 119.800 -0.046 0.000 2.337 85 Q HA 0.395 4.732 4.340 -0.005 0.000 0.255 85 Q C -0.532 175.298 176.000 -0.283 0.000 0.997 85 Q CA -0.052 55.645 55.803 -0.176 0.000 0.925 85 Q CB 0.901 29.647 28.738 0.014 0.000 1.212 85 Q HN 0.284 nan 8.270 nan 0.000 0.436 86 L N 3.388 124.289 121.223 -0.537 0.000 2.325 86 L HA 0.614 4.951 4.340 -0.005 0.000 0.278 86 L C -0.753 175.690 176.870 -0.712 0.000 1.023 86 L CA -0.705 53.904 54.840 -0.385 0.000 0.811 86 L CB 0.802 42.733 42.059 -0.212 0.000 1.249 86 L HN 0.516 nan 8.230 nan 0.000 0.431 87 F N 0.998 120.969 119.950 0.034 0.000 2.569 87 F HA 0.459 4.983 4.527 -0.004 0.000 0.312 87 F C -0.218 175.625 175.800 0.071 0.000 1.109 87 F CA -0.957 57.050 58.000 0.011 0.000 0.919 87 F CB 2.059 41.056 39.000 -0.005 0.000 1.211 87 F HN -0.049 nan 8.300 nan 0.000 0.446 88 V N 3.921 123.941 119.914 0.177 0.000 2.364 88 V HA 0.371 4.489 4.120 -0.005 0.000 0.272 88 V C -0.373 175.759 176.094 0.062 0.000 1.036 88 V CA -0.715 61.621 62.300 0.061 0.000 0.880 88 V CB 1.097 32.849 31.823 -0.118 0.000 0.991 88 V HN 0.521 nan 8.190 nan 0.000 0.460 89 V N 4.749 124.733 119.914 0.117 0.000 2.328 89 V HA 0.457 4.575 4.120 -0.005 0.000 0.278 89 V C 0.274 176.503 176.094 0.226 0.000 1.021 89 V CA -0.027 62.382 62.300 0.182 0.000 0.838 89 V CB 1.234 33.224 31.823 0.278 0.000 0.999 89 V HN 0.908 nan 8.190 nan 0.000 0.447 90 S N 5.262 121.024 115.700 0.103 0.000 2.607 90 S HA 0.677 5.145 4.470 -0.005 0.000 0.303 90 S C -0.473 174.100 174.600 -0.045 0.000 1.086 90 S CA -0.645 57.583 58.200 0.047 0.000 0.995 90 S CB 1.863 65.040 63.200 -0.039 0.000 1.084 90 S HN 0.447 nan 8.310 nan 0.000 0.507 91 I N 3.287 123.786 120.570 -0.118 0.000 2.304 91 I HA 0.152 4.319 4.170 -0.005 0.000 0.291 91 I C 1.166 177.232 176.117 -0.085 0.000 1.018 91 I CA -0.350 60.829 61.300 -0.201 0.000 1.260 91 I CB 0.960 38.759 38.000 -0.335 0.000 1.390 91 I HN 0.608 nan 8.210 nan 0.000 0.475 92 V N 2.640 122.533 119.914 -0.034 0.000 3.608 92 V HA 0.152 4.270 4.120 -0.005 0.000 0.269 92 V C 0.811 176.916 176.094 0.018 0.000 1.245 92 V CA 0.033 62.334 62.300 0.003 0.000 1.138 92 V CB -0.871 30.964 31.823 0.020 0.000 0.841 92 V HN 0.807 nan 8.190 nan 0.000 0.451 93 N N 1.335 120.034 118.700 -0.002 0.000 2.422 93 N HA 0.210 4.947 4.740 -0.005 0.000 0.266 93 N C 0.059 175.507 175.510 -0.103 0.000 1.007 93 N CA -0.501 52.514 53.050 -0.059 0.000 0.941 93 N CB 1.066 39.416 38.487 -0.228 0.000 1.115 93 N HN 0.540 nan 8.380 nan 0.000 0.492 101 K N 0.747 121.154 120.400 0.010 0.000 2.217 101 K HA 0.023 4.340 4.320 -0.005 0.000 0.202 101 K C -0.028 176.372 176.600 -0.334 0.000 1.051 101 K CA 1.234 57.405 56.287 -0.194 0.000 0.952 101 K CB 0.138 32.453 32.500 -0.307 0.000 0.736 101 K HN 0.637 nan 8.250 nan 0.000 0.453 102 H N -0.219 118.983 119.070 0.220 0.000 2.569 102 H HA 0.158 4.712 4.556 -0.005 0.000 0.247 102 H C -2.067 173.540 175.328 0.464 0.000 1.346 102 H CA -1.812 54.397 56.048 0.268 0.000 1.502 102 H CB 1.563 31.421 29.762 0.159 0.000 1.512 102 H HN 0.119 nan 8.280 nan 0.000 0.502 103 P HA -0.079 nan 4.420 nan 0.000 0.220 103 P C 0.039 177.547 177.300 0.348 0.000 1.152 103 P CA 0.712 63.986 63.100 0.290 0.000 0.812 103 P CB 0.874 32.657 31.700 0.139 0.000 0.792 104 R N 0.023 120.726 120.500 0.339 0.000 2.686 104 R HA 0.609 4.946 4.340 -0.005 0.000 0.286 104 R C -0.247 176.243 176.300 0.316 0.000 0.969 104 R CA -0.856 55.386 56.100 0.236 0.000 0.898 104 R CB 1.761 32.035 30.300 -0.043 0.000 1.183 104 R HN 0.005 nan 8.270 nan 0.000 0.456 105 I N -1.306 119.412 120.570 0.247 0.000 3.174 105 I HA 0.486 4.653 4.170 -0.005 0.000 0.313 105 I C -1.499 174.778 176.117 0.267 0.000 1.155 105 I CA -1.094 60.340 61.300 0.223 0.000 0.977 105 I CB 1.687 39.694 38.000 0.011 0.000 1.248 105 I HN 0.344 nan 8.210 nan 0.000 0.453 106 L N 3.515 124.902 121.223 0.274 0.000 2.294 106 L HA 0.508 4.845 4.340 -0.005 0.000 0.283 106 L C -1.696 175.292 176.870 0.196 0.000 1.015 106 L CA -0.312 54.701 54.840 0.288 0.000 0.831 106 L CB 0.906 43.130 42.059 0.276 0.000 1.217 106 L HN 0.808 nan 8.230 nan 0.000 0.420 107 F N 6.114 126.144 119.950 0.133 0.000 2.371 107 F HA 0.413 4.937 4.527 -0.005 0.000 0.363 107 F C 0.393 176.268 175.800 0.126 0.000 1.122 107 F CA -0.415 57.658 58.000 0.121 0.000 1.129 107 F CB 0.519 39.615 39.000 0.160 0.000 1.173 107 F HN 0.532 nan 8.300 nan 0.000 0.489 108 R N 7.854 128.259 120.500 -0.158 0.000 2.343 108 R HA 0.537 4.875 4.340 -0.005 0.000 0.320 108 R C -1.442 174.673 176.300 -0.308 0.000 0.956 108 R CA -0.487 55.519 56.100 -0.156 0.000 0.836 108 R CB 0.760 30.915 30.300 -0.241 0.000 1.151 108 R HN 0.720 nan 8.270 nan 0.000 0.450 109 I N 5.376 125.915 120.570 -0.053 0.000 2.362 109 I HA 0.216 4.383 4.170 -0.005 0.000 0.289 109 I C -0.646 175.429 176.117 -0.071 0.000 0.994 109 I CA -1.115 60.143 61.300 -0.070 0.000 1.158 109 I CB 1.120 39.260 38.000 0.233 0.000 1.315 109 I HN 0.531 nan 8.210 nan 0.000 0.451 110 Y N 4.791 125.117 120.300 0.043 0.000 2.605 110 Y HA 0.289 4.836 4.550 -0.005 0.000 0.336 110 Y C 1.131 177.061 175.900 0.049 0.000 1.111 110 Y CA -0.343 57.774 58.100 0.028 0.000 1.422 110 Y CB -0.043 38.431 38.460 0.022 0.000 1.193 110 Y HN 0.584 nan 8.280 nan 0.000 0.526 111 G N 2.997 111.905 108.800 0.181 0.000 2.522 111 G HA2 0.447 4.404 3.960 -0.005 0.000 0.304 111 G HA3 0.447 4.404 3.960 -0.005 0.000 0.304 111 G C -0.860 174.092 174.900 0.088 0.000 1.210 111 G CA -1.276 43.885 45.100 0.102 0.000 0.960 111 G HN 0.615 nan 8.290 nan 0.000 0.497 112 K N -0.290 120.138 120.400 0.047 0.000 2.339 112 K HA 0.229 4.547 4.320 -0.005 0.000 0.286 112 K C -0.594 175.990 176.600 -0.027 0.000 1.050 112 K CA -0.469 55.841 56.287 0.038 0.000 0.956 112 K CB 0.989 33.505 32.500 0.028 0.000 0.990 112 K HN 0.607 nan 8.250 nan 0.000 0.475 113 H N 1.824 120.811 119.070 -0.139 0.000 2.511 113 H HA 0.147 4.700 4.556 -0.005 0.000 0.346 113 H C 0.132 175.290 175.328 -0.283 0.000 1.128 113 H CA -0.547 55.290 56.048 -0.352 0.000 1.342 113 H CB 1.377 30.574 29.762 -0.942 0.000 1.470 113 H HN 0.532 nan 8.280 nan 0.000 0.546 118 Y N 2.406 122.793 120.300 0.145 0.000 2.327 118 Y HA 0.571 5.118 4.550 -0.005 0.000 0.336 118 Y C -0.383 175.516 175.900 -0.002 0.000 1.035 118 Y CA -0.379 57.750 58.100 0.050 0.000 1.165 118 Y CB 0.774 39.184 38.460 -0.083 0.000 1.181 118 Y HN 0.158 nan 8.280 nan 0.000 0.494 119 D N 3.982 123.937 120.400 -0.742 0.000 2.453 119 D HA 0.109 4.746 4.640 -0.005 0.000 0.238 119 D C 0.505 176.294 176.300 -0.852 0.000 1.088 119 D CA -0.026 53.626 54.000 -0.580 0.000 0.854 119 D CB 1.420 42.062 40.800 -0.263 0.000 1.076 119 D HN 0.734 nan 8.370 nan 0.000 0.533 120 S N 3.412 118.702 115.700 -0.683 0.000 2.453 120 S HA -0.137 4.330 4.470 -0.005 0.000 0.231 120 S C 1.702 176.145 174.600 -0.261 0.000 1.005 120 S CA 0.506 58.455 58.200 -0.418 0.000 0.949 120 S CB 0.116 63.278 63.200 -0.064 0.000 0.774 120 S HN 0.505 nan 8.310 nan 0.000 0.510 121 K N 0.990 121.270 120.400 -0.200 0.000 2.057 121 K HA -0.011 4.307 4.320 -0.005 0.000 0.206 121 K C 2.098 178.643 176.600 -0.091 0.000 1.050 121 K CA 1.392 57.607 56.287 -0.120 0.000 0.935 121 K CB -0.441 32.011 32.500 -0.079 0.000 0.715 121 K HN 0.271 nan 8.250 nan 0.000 0.439 122 V N 1.728 121.575 119.914 -0.112 0.000 2.358 122 V HA -0.199 3.918 4.120 -0.005 0.000 0.246 122 V C 2.227 178.285 176.094 -0.061 0.000 1.047 122 V CA 2.211 64.479 62.300 -0.052 0.000 1.035 122 V CB -0.242 31.541 31.823 -0.068 0.000 0.658 122 V HN 0.488 nan 8.190 nan 0.000 0.452 123 E N -0.521 119.599 120.200 -0.133 0.000 2.085 123 E HA -0.270 4.078 4.350 -0.005 0.000 0.194 123 E C 2.156 178.750 176.600 -0.009 0.000 0.994 123 E CA 1.906 58.254 56.400 -0.086 0.000 0.801 123 E CB -0.194 29.431 29.700 -0.126 0.000 0.743 123 E HN 0.544 nan 8.360 nan 0.000 0.453 124 L N 1.533 122.726 121.223 -0.051 0.000 2.093 124 L HA -0.130 4.208 4.340 -0.005 0.000 0.208 124 L C 1.945 178.875 176.870 0.101 0.000 1.085 124 L CA 2.181 57.020 54.840 -0.001 0.000 0.755 124 L CB -0.567 41.427 42.059 -0.108 0.000 0.904 124 L HN 0.124 nan 8.230 nan 0.000 0.435 125 D N -1.055 119.396 120.400 0.084 0.000 2.117 125 D HA -0.174 4.463 4.640 -0.005 0.000 0.197 125 D C 2.106 178.557 176.300 0.252 0.000 0.987 125 D CA 1.579 55.677 54.000 0.163 0.000 0.829 125 D CB 0.010 40.928 40.800 0.197 0.000 0.961 125 D HN 0.212 nan 8.370 nan 0.000 0.460 126 V N 0.111 120.100 119.914 0.125 0.000 2.358 126 V HA -0.159 3.958 4.120 -0.005 0.000 0.246 126 V C 2.228 178.378 176.094 0.094 0.000 1.047 126 V CA 1.528 63.805 62.300 -0.038 0.000 1.035 126 V CB -0.707 31.013 31.823 -0.171 0.000 0.658 126 V HN 0.208 nan 8.190 nan 0.000 0.452 127 F N 1.203 121.153 119.950 0.001 0.000 2.126 127 F HA -0.178 4.345 4.527 -0.005 0.000 0.299 127 F C 2.596 178.384 175.800 -0.020 0.000 1.096 127 F CA 1.746 59.736 58.000 -0.016 0.000 1.255 127 F CB -0.259 38.753 39.000 0.020 0.000 0.997 127 F HN -0.046 nan 8.300 nan 0.000 0.479 128 R N -1.335 119.225 120.500 0.100 0.000 2.096 128 R HA -0.233 4.104 4.340 -0.005 0.000 0.235 128 R C 2.153 178.419 176.300 -0.056 0.000 1.127 128 R CA 1.787 57.891 56.100 0.007 0.000 0.968 128 R CB -0.940 29.415 30.300 0.092 0.000 0.861 128 R HN 0.440 nan 8.270 nan 0.000 0.440 129 Y N 1.603 121.842 120.300 -0.103 0.000 2.109 129 Y HA -0.166 4.381 4.550 -0.005 0.000 0.285 129 Y C 1.980 177.748 175.900 -0.219 0.000 1.131 129 Y CA 1.417 59.447 58.100 -0.117 0.000 1.121 129 Y CB -0.497 37.950 38.460 -0.020 0.000 0.987 129 Y HN -0.087 nan 8.280 nan 0.000 0.495 130 L N -0.725 120.252 121.223 -0.411 0.000 2.081 130 L HA -0.268 4.069 4.340 -0.005 0.000 0.212 130 L C 2.791 179.304 176.870 -0.595 0.000 1.080 130 L CA 1.732 56.216 54.840 -0.594 0.000 0.754 130 L CB -0.930 40.748 42.059 -0.635 0.000 0.893 130 L HN 0.259 nan 8.230 nan 0.000 0.433 131 S N 0.062 115.385 115.700 -0.628 0.000 2.368 131 S HA -0.179 4.288 4.470 -0.005 0.000 0.225 131 S C 1.670 176.070 174.600 -0.333 0.000 1.030 131 S CA 1.833 59.719 58.200 -0.523 0.000 0.999 131 S CB -0.258 62.608 63.200 -0.557 0.000 0.844 131 S HN 0.492 nan 8.310 nan 0.000 0.459 132 N N 0.790 119.302 118.700 -0.314 0.000 2.270 132 N HA 0.066 4.803 4.740 -0.005 0.000 0.181 132 N C 1.467 176.820 175.510 -0.263 0.000 1.016 132 N CA 1.356 54.267 53.050 -0.231 0.000 0.870 132 N CB -0.176 38.217 38.487 -0.158 0.000 0.979 132 N HN 0.644 nan 8.380 nan 0.000 0.431 133 I N -2.469 117.857 120.570 -0.407 0.000 3.806 133 I HA 0.266 4.433 4.170 -0.005 0.000 0.321 133 I C -0.637 175.330 176.117 -0.250 0.000 1.315 133 I CA 0.144 61.239 61.300 -0.341 0.000 1.148 133 I CB -0.420 37.299 38.000 -0.470 0.000 1.028 133 I HN 0.087 nan 8.210 nan 0.000 0.415 134 N N 0.300 118.860 118.700 -0.234 0.000 2.829 134 N HA -0.199 4.538 4.740 -0.005 0.000 0.250 134 N C 0.811 176.235 175.510 -0.144 0.000 1.090 134 N CA 0.722 53.676 53.050 -0.159 0.000 0.781 134 N CB -1.321 37.104 38.487 -0.104 0.000 1.124 134 N HN 0.524 nan 8.380 nan 0.000 0.559 135 I N 0.075 120.521 120.570 -0.206 0.000 2.364 135 I HA 0.068 4.235 4.170 -0.005 0.000 0.241 135 I C 1.553 177.593 176.117 -0.129 0.000 1.082 135 I CA 0.683 61.894 61.300 -0.148 0.000 1.401 135 I CB -0.156 37.737 38.000 -0.179 0.000 1.126 135 I HN 0.286 nan 8.210 nan 0.000 0.429 136 A N 1.302 123.919 122.820 -0.339 0.000 2.313 136 A HA 0.351 4.668 4.320 -0.005 0.000 0.261 136 A C -2.293 175.210 177.584 -0.135 0.000 1.090 136 A CA -1.089 50.785 52.037 -0.271 0.000 0.807 136 A CB -0.716 17.822 19.000 -0.771 0.000 1.055 136 A HN 0.001 nan 8.150 nan 0.000 0.492 137 P HA -0.025 nan 4.420 nan 0.000 0.264 137 P C -0.170 177.124 177.300 -0.010 0.000 1.183 137 P CA 0.035 63.179 63.100 0.074 0.000 0.763 137 P CB 0.201 32.020 31.700 0.197 0.000 0.807 138 N N 2.606 121.306 118.700 0.000 0.000 2.458 138 N HA 0.028 4.765 4.740 -0.005 0.000 0.258 138 N C -0.415 175.084 175.510 -0.018 0.000 1.219 138 N CA -0.222 52.812 53.050 -0.027 0.000 0.902 138 N CB 0.243 38.744 38.487 0.022 0.000 1.076 138 N HN 0.297 nan 8.380 nan 0.000 0.455 139 I N 4.819 125.365 120.570 -0.040 0.000 2.325 139 I HA 0.067 4.234 4.170 -0.005 0.000 0.291 139 I C 1.186 177.259 176.117 -0.072 0.000 1.019 139 I CA -0.277 61.008 61.300 -0.025 0.000 1.302 139 I CB 1.099 39.101 38.000 0.003 0.000 1.401 139 I HN 0.610 nan 8.210 nan 0.000 0.485 140 I N 5.242 125.737 120.570 -0.125 0.000 2.731 140 I HA 0.187 4.354 4.170 -0.005 0.000 0.260 140 I C 0.931 176.985 176.117 -0.105 0.000 1.138 140 I CA 0.435 61.634 61.300 -0.168 0.000 1.461 140 I CB 0.208 38.014 38.000 -0.322 0.000 1.128 140 I HN 0.602 nan 8.210 nan 0.000 0.438 141 A N 0.359 123.123 122.820 -0.092 0.000 2.488 141 A HA 0.557 4.874 4.320 -0.005 0.000 0.298 141 A C -1.697 175.849 177.584 -0.064 0.000 1.044 141 A CA -0.398 51.629 52.037 -0.017 0.000 0.693 141 A CB 1.504 20.538 19.000 0.056 0.000 1.272 141 A HN 0.051 nan 8.150 nan 0.000 0.402 142 D N 1.977 122.378 120.400 0.001 0.000 2.542 142 D HA 0.638 5.275 4.640 -0.005 0.000 0.252 142 D C -1.083 175.238 176.300 0.035 0.000 1.222 142 D CA -0.058 53.888 54.000 -0.089 0.000 0.895 142 D CB 0.638 41.428 40.800 -0.017 0.000 1.207 142 D HN 0.363 nan 8.370 nan 0.000 0.558 143 F N 1.380 121.327 119.950 -0.004 0.000 2.640 143 F HA 0.645 5.169 4.527 -0.004 0.000 0.324 143 F C -1.892 173.961 175.800 0.089 0.000 1.077 143 F CA -2.302 55.712 58.000 0.022 0.000 0.965 143 F CB 0.358 39.354 39.000 -0.008 0.000 1.351 143 F HN -0.044 nan 8.300 nan 0.000 0.487 144 P HA -0.173 nan 4.420 nan 0.000 0.215 144 P C 0.892 178.393 177.300 0.335 0.000 1.157 144 P CA 2.015 65.267 63.100 0.253 0.000 0.874 144 P CB 0.019 31.840 31.700 0.201 0.000 0.790 145 E N -0.641 119.785 120.200 0.376 0.000 2.489 145 E HA 0.249 4.596 4.350 -0.005 0.000 0.193 145 E C 1.035 177.622 176.600 -0.021 0.000 1.057 145 E CA 0.533 57.117 56.400 0.307 0.000 0.866 145 E CB -0.068 29.806 29.700 0.290 0.000 0.916 145 E HN 0.216 nan 8.360 nan 0.000 0.500 146 G N 0.964 109.440 108.800 -0.541 0.000 2.356 146 G HA2 0.428 4.386 3.960 -0.005 0.000 0.281 146 G HA3 0.428 4.386 3.960 -0.005 0.000 0.281 146 G C -1.513 172.397 174.900 -1.651 0.000 1.246 146 G CA -0.458 43.806 45.100 -1.393 0.000 0.889 146 G HN 0.271 nan 8.290 nan 0.000 0.486 147 R N -1.472 118.191 120.500 -1.396 0.000 2.709 147 R HA 0.613 4.950 4.340 -0.005 0.000 0.270 147 R C -1.796 174.070 176.300 -0.723 0.000 1.038 147 R CA -1.029 54.464 56.100 -1.011 0.000 0.872 147 R CB 0.777 30.785 30.300 -0.487 0.000 1.259 147 R HN 0.517 nan 8.270 nan 0.000 0.473 148 I N 1.806 122.106 120.570 -0.450 0.000 2.330 148 I HA 0.314 4.481 4.170 -0.005 0.000 0.289 148 I C -0.171 175.844 176.117 -0.170 0.000 1.001 148 I CA -0.588 60.531 61.300 -0.303 0.000 1.193 148 I CB 1.725 39.595 38.000 -0.216 0.000 1.345 148 I HN 0.544 nan 8.210 nan 0.000 0.461 149 E N 4.901 125.049 120.200 -0.087 0.000 2.222 149 E HA 0.256 4.603 4.350 -0.005 0.000 0.267 149 E C -0.612 176.001 176.600 0.022 0.000 0.963 149 E CA -0.908 55.495 56.400 0.005 0.000 0.837 149 E CB 1.935 31.692 29.700 0.095 0.000 1.183 149 E HN 0.514 nan 8.360 nan 0.000 0.403 150 E N 2.078 122.301 120.200 0.038 0.000 2.415 150 E HA -0.055 4.292 4.350 -0.005 0.000 0.263 150 E C -1.155 175.561 176.600 0.194 0.000 0.995 150 E CA -0.168 56.304 56.400 0.120 0.000 0.915 150 E CB 0.397 30.183 29.700 0.144 0.000 0.951 150 E HN 0.339 nan 8.360 nan 0.000 0.449 151 F N 6.890 126.914 119.950 0.123 0.000 2.438 151 F HA 0.196 4.720 4.527 -0.004 0.000 0.360 151 F C -0.214 175.658 175.800 0.118 0.000 1.118 151 F CA -0.936 57.136 58.000 0.121 0.000 1.164 151 F CB 0.354 39.435 39.000 0.134 0.000 1.131 151 F HN 0.372 nan 8.300 nan 0.000 0.527 152 I N 6.788 127.106 120.570 -0.420 0.000 2.389 152 I HA 0.024 4.191 4.170 -0.005 0.000 0.295 152 I C -0.062 175.728 176.117 -0.546 0.000 1.117 152 I CA -0.269 60.840 61.300 -0.319 0.000 1.317 152 I CB -0.600 37.283 38.000 -0.196 0.000 1.431 152 I HN 0.480 nan 8.210 nan 0.000 0.521 153 D N 5.642 125.938 120.400 -0.173 0.000 2.380 153 D HA 0.545 5.183 4.640 -0.005 0.000 0.230 153 D C 0.145 176.469 176.300 0.040 0.000 1.154 153 D CA -0.300 53.730 54.000 0.049 0.000 0.859 153 D CB 1.792 42.828 40.800 0.393 0.000 1.045 153 D HN 0.617 nan 8.370 nan 0.000 0.495 154 G N 1.291 110.097 108.800 0.010 0.000 2.506 154 G HA2 0.287 4.244 3.960 -0.005 0.000 0.292 154 G HA3 0.287 4.244 3.960 -0.005 0.000 0.292 154 G C -1.367 173.549 174.900 0.026 0.000 1.425 154 G CA -0.810 44.305 45.100 0.025 0.000 0.788 154 G HN 0.216 nan 8.290 nan 0.000 0.490 155 E N 1.324 121.543 120.200 0.032 0.000 2.197 155 E HA 0.391 4.739 4.350 -0.005 0.000 0.281 155 E C -2.199 174.411 176.600 0.018 0.000 0.995 155 E CA -1.618 54.801 56.400 0.033 0.000 0.808 155 E CB 2.133 31.857 29.700 0.039 0.000 1.093 155 E HN 0.249 nan 8.360 nan 0.000 0.394 156 P HA 0.076 nan 4.420 nan 0.000 0.271 156 P C 0.226 177.531 177.300 0.008 0.000 1.216 156 P CA -0.087 63.017 63.100 0.008 0.000 0.771 156 P CB 0.653 32.361 31.700 0.013 0.000 0.864 157 L N 2.340 123.562 121.223 -0.001 0.000 2.516 157 L HA 0.047 4.384 4.340 -0.005 0.000 0.288 157 L C 1.619 178.477 176.870 -0.019 0.000 1.246 157 L CA 0.524 55.357 54.840 -0.012 0.000 0.844 157 L CB -0.352 41.695 42.059 -0.020 0.000 1.106 157 L HN 0.491 nan 8.230 nan 0.000 0.509 158 T N -2.547 111.988 114.554 -0.033 0.000 2.927 158 T HA 0.195 4.542 4.350 -0.005 0.000 0.281 158 T C 1.049 175.693 174.700 -0.094 0.000 0.998 158 T CA -0.581 61.494 62.100 -0.042 0.000 1.019 158 T CB 1.455 70.305 68.868 -0.029 0.000 1.061 158 T HN 0.612 nan 8.240 nan 0.000 0.518 159 T N 0.783 115.274 114.554 -0.104 0.000 2.759 159 T HA -0.091 4.256 4.350 -0.005 0.000 0.269 159 T C 1.776 176.354 174.700 -0.203 0.000 1.042 159 T CA 1.392 63.388 62.100 -0.174 0.000 1.140 159 T CB -0.254 68.526 68.868 -0.146 0.000 0.864 159 T HN 0.631 nan 8.240 nan 0.000 0.455 160 K N 0.878 121.202 120.400 -0.125 0.000 2.103 160 K HA 0.005 4.323 4.320 -0.005 0.000 0.204 160 K C 2.590 179.124 176.600 -0.110 0.000 1.052 160 K CA 0.849 57.075 56.287 -0.101 0.000 0.945 160 K CB -0.107 32.361 32.500 -0.054 0.000 0.722 160 K HN 0.378 nan 8.250 nan 0.000 0.443 161 Q N 0.740 120.478 119.800 -0.103 0.000 2.297 161 Q HA -0.106 4.232 4.340 -0.005 0.000 0.208 161 Q C 1.940 177.855 176.000 -0.141 0.000 0.981 161 Q CA 0.855 56.603 55.803 -0.091 0.000 0.876 161 Q CB -0.126 28.574 28.738 -0.064 0.000 0.921 161 Q HN 0.352 nan 8.270 nan 0.000 0.446 162 L N 0.461 121.530 121.223 -0.256 0.000 2.187 162 L HA -0.217 4.121 4.340 -0.005 0.000 0.213 162 L C 2.230 179.010 176.870 -0.150 0.000 1.100 162 L CA 0.889 55.483 54.840 -0.410 0.000 0.765 162 L CB -0.518 40.830 42.059 -1.185 0.000 0.904 162 L HN 0.308 nan 8.230 nan 0.000 0.437 163 Q N 0.235 119.999 119.800 -0.060 0.000 2.297 163 Q HA 0.028 4.365 4.340 -0.005 0.000 0.204 163 Q C 0.825 176.867 176.000 0.069 0.000 0.962 163 Q CA 0.575 56.449 55.803 0.119 0.000 0.879 163 Q CB -0.105 28.666 28.738 0.054 0.000 0.947 163 Q HN 0.488 nan 8.270 nan 0.000 0.462 164 L N 1.519 122.742 121.223 -0.000 0.000 2.410 164 L HA 0.041 4.378 4.340 -0.005 0.000 0.273 164 L C 1.497 178.338 176.870 -0.048 0.000 1.144 164 L CA -0.254 54.572 54.840 -0.024 0.000 0.863 164 L CB 0.590 42.591 42.059 -0.096 0.000 1.140 164 L HN 0.012 nan 8.230 nan 0.000 0.463 165 T N 0.361 114.946 114.554 0.053 0.000 2.746 165 T HA -0.187 4.161 4.350 -0.005 0.000 0.267 165 T C 1.820 176.560 174.700 0.067 0.000 1.039 165 T CA 1.761 63.909 62.100 0.080 0.000 1.142 165 T CB -0.345 68.583 68.868 0.099 0.000 0.866 165 T HN 0.737 nan 8.240 nan 0.000 0.444 166 H N 0.925 120.029 119.070 0.057 0.000 2.423 166 H HA 0.106 4.657 4.556 -0.007 0.000 0.297 166 H C 2.163 177.522 175.328 0.053 0.000 1.075 166 H CA 0.985 57.059 56.048 0.044 0.000 1.342 166 H CB -0.708 29.072 29.762 0.029 0.000 1.395 166 H HN 0.358 nan 8.280 nan 0.000 0.530 167 I N 0.652 120.869 120.570 -0.588 0.000 2.286 167 I HA -0.220 3.947 4.170 -0.005 0.000 0.245 167 I C 3.044 179.142 176.117 -0.033 0.000 1.104 167 I CA 0.816 61.938 61.300 -0.298 0.000 1.397 167 I CB -0.311 37.486 38.000 -0.337 0.000 1.072 167 I HN 0.345 nan 8.210 nan 0.000 0.417 168 C N 1.058 120.393 119.300 0.059 0.000 2.413 168 C HA -0.145 4.312 4.460 -0.005 0.000 0.277 168 C C 2.960 178.080 174.990 0.216 0.000 1.228 168 C CA 1.565 60.755 59.018 0.286 0.000 1.731 168 C CB -0.835 27.113 27.740 0.347 0.000 2.042 168 C HN 0.498 nan 8.230 nan 0.000 0.468 169 V N -0.380 119.590 119.914 0.094 0.000 2.809 169 V HA -0.103 4.015 4.120 -0.005 0.000 0.256 169 V C 2.258 178.304 176.094 -0.081 0.000 1.080 169 V CA 2.437 64.727 62.300 -0.017 0.000 1.102 169 V CB -1.129 30.698 31.823 0.007 0.000 0.705 169 V HN 0.763 nan 8.190 nan 0.000 0.475 170 E N 0.720 120.899 120.200 -0.035 0.000 2.107 170 E HA -0.161 4.187 4.350 -0.005 0.000 0.191 170 E C 2.177 178.723 176.600 -0.090 0.000 0.982 170 E CA 1.501 57.872 56.400 -0.049 0.000 0.809 170 E CB 0.054 29.748 29.700 -0.010 0.000 0.756 170 E HN 0.499 nan 8.360 nan 0.000 0.459 171 V N 0.668 120.530 119.914 -0.087 0.000 2.343 171 V HA -0.180 3.937 4.120 -0.005 0.000 0.247 171 V C 2.237 178.190 176.094 -0.236 0.000 1.051 171 V CA 2.177 64.390 62.300 -0.145 0.000 1.036 171 V CB -0.512 31.194 31.823 -0.196 0.000 0.654 171 V HN 0.406 nan 8.190 nan 0.000 0.451 172 A N -0.198 122.366 122.820 -0.427 0.000 1.978 172 A HA -0.244 4.073 4.320 -0.005 0.000 0.220 172 A C 2.401 179.720 177.584 -0.442 0.000 1.170 172 A CA 2.181 53.636 52.037 -0.970 0.000 0.636 172 A CB -0.692 17.135 19.000 -1.955 0.000 0.810 172 A HN 0.643 nan 8.150 nan 0.000 0.448 173 K N -0.075 120.147 120.400 -0.296 0.000 2.062 173 K HA -0.138 4.180 4.320 -0.005 0.000 0.205 173 K C 1.688 178.196 176.600 -0.153 0.000 1.051 173 K CA 1.625 57.793 56.287 -0.198 0.000 0.941 173 K CB -0.326 32.093 32.500 -0.136 0.000 0.719 173 K HN 0.682 nan 8.250 nan 0.000 0.440 174 N N 0.643 119.268 118.700 -0.124 0.000 2.106 174 N HA -0.145 4.592 4.740 -0.005 0.000 0.188 174 N C 1.973 177.449 175.510 -0.057 0.000 1.029 174 N CA 1.263 54.271 53.050 -0.071 0.000 0.848 174 N CB -0.094 38.364 38.487 -0.049 0.000 1.007 174 N HN 0.165 nan 8.380 nan 0.000 0.423 175 M N 1.023 120.564 119.600 -0.098 0.000 2.108 175 M HA -0.114 4.363 4.480 -0.005 0.000 0.261 175 M C 2.039 178.228 176.300 -0.184 0.000 1.066 175 M CA 1.771 57.002 55.300 -0.114 0.000 1.107 175 M CB -0.283 32.226 32.600 -0.152 0.000 1.356 175 M HN 0.231 nan 8.290 nan 0.000 0.406 176 G N -0.932 107.752 108.800 -0.194 0.000 2.418 176 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.217 176 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.217 176 G C 1.427 176.227 174.900 -0.167 0.000 1.158 176 G CA 1.074 45.959 45.100 -0.360 0.000 0.771 176 G HN 0.523 nan 8.290 nan 0.000 0.545 177 S N -0.115 115.524 115.700 -0.102 0.000 2.399 177 S HA 0.022 4.489 4.470 -0.005 0.000 0.231 177 S C 2.021 176.638 174.600 0.028 0.000 1.022 177 S CA 0.560 58.733 58.200 -0.044 0.000 0.983 177 S CB -0.137 63.039 63.200 -0.040 0.000 0.803 177 S HN 0.295 nan 8.310 nan 0.000 0.480 178 L N 0.663 121.945 121.223 0.098 0.000 2.209 178 L HA 0.009 4.346 4.340 -0.005 0.000 0.207 178 L C 1.868 178.930 176.870 0.321 0.000 1.094 178 L CA 1.621 56.588 54.840 0.213 0.000 0.790 178 L CB -0.727 41.519 42.059 0.312 0.000 0.932 178 L HN 0.452 nan 8.230 nan 0.000 0.447 179 H N -0.043 119.103 119.070 0.126 0.000 2.423 179 H HA -0.115 4.438 4.556 -0.004 0.000 0.297 179 H C 2.036 177.396 175.328 0.053 0.000 1.075 179 H CA 1.508 57.637 56.048 0.134 0.000 1.342 179 H CB 0.404 30.270 29.762 0.174 0.000 1.395 179 H HN 0.476 nan 8.280 nan 0.000 0.530 180 I N -0.071 120.565 120.570 0.111 0.000 3.428 180 I HA -0.069 4.099 4.170 -0.005 0.000 0.286 180 I C 2.196 178.284 176.117 -0.049 0.000 1.287 180 I CA 0.517 61.822 61.300 0.009 0.000 1.396 180 I CB -0.803 37.181 38.000 -0.027 0.000 1.062 180 I HN 0.208 nan 8.210 nan 0.000 0.471 181 I N 1.547 122.095 120.570 -0.037 0.000 2.335 181 I HA -0.266 3.901 4.170 -0.005 0.000 0.251 181 I C 1.952 177.859 176.117 -0.351 0.000 1.129 181 I CA 2.288 63.542 61.300 -0.077 0.000 1.402 181 I CB -1.205 36.815 38.000 0.033 0.000 1.069 181 I HN 0.511 nan 8.210 nan 0.000 0.424 182 N N 1.199 119.522 118.700 -0.628 0.000 2.521 182 N HA -0.090 4.647 4.740 -0.005 0.000 0.188 182 N C 1.395 176.599 175.510 -0.510 0.000 1.146 182 N CA 0.742 53.055 53.050 -1.228 0.000 0.893 182 N CB 0.059 37.958 38.487 -0.980 0.000 0.975 182 N HN 0.554 nan 8.380 nan 0.000 0.451 183 S N -1.083 114.465 115.700 -0.254 0.000 2.651 183 S HA 0.228 4.696 4.470 -0.005 0.000 0.259 183 S C 0.845 175.407 174.600 -0.063 0.000 1.073 183 S CA -0.602 57.530 58.200 -0.114 0.000 1.090 183 S CB 0.131 63.292 63.200 -0.065 0.000 1.042 183 S HN 0.169 nan 8.310 nan 0.000 0.581 184 K N 1.105 121.467 120.400 -0.063 0.000 2.537 184 K HA 0.375 4.692 4.320 -0.005 0.000 0.206 184 K C -0.548 176.051 176.600 -0.002 0.000 1.041 184 K CA -0.161 56.111 56.287 -0.026 0.000 1.090 184 K CB 0.724 33.208 32.500 -0.027 0.000 0.833 184 K HN 0.165 nan 8.250 nan 0.000 0.493 185 R N -0.046 120.465 120.500 0.018 0.000 2.514 185 R HA 0.314 4.651 4.340 -0.005 0.000 0.296 185 R C 0.240 176.608 176.300 0.112 0.000 1.012 185 R CA -0.267 55.882 56.100 0.082 0.000 0.897 185 R CB 1.669 32.063 30.300 0.158 0.000 1.184 185 R HN 0.068 nan 8.270 nan 0.000 0.440 186 A N 2.096 124.965 122.820 0.082 0.000 2.015 186 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 186 A C 1.179 178.813 177.584 0.083 0.000 1.163 186 A CA 1.684 53.763 52.037 0.069 0.000 0.646 186 A CB -0.187 18.837 19.000 0.040 0.000 0.806 186 A HN 0.787 nan 8.150 nan 0.000 0.448 187 D N -1.819 118.653 120.400 0.120 0.000 2.328 187 D HA 0.043 4.680 4.640 -0.005 0.000 0.226 187 D C 0.228 176.588 176.300 0.100 0.000 1.066 187 D CA -0.569 53.499 54.000 0.114 0.000 0.861 187 D CB -0.708 40.185 40.800 0.155 0.000 0.912 187 D HN 0.252 nan 8.370 nan 0.000 0.521 188 F N 2.348 122.277 119.950 -0.035 0.000 2.541 188 F HA 0.257 4.782 4.527 -0.004 0.000 0.378 188 F C -1.980 173.603 175.800 -0.363 0.000 1.068 188 F CA -2.526 55.345 58.000 -0.213 0.000 1.199 188 F CB 0.321 39.287 39.000 -0.057 0.000 1.091 188 F HN -0.219 nan 8.300 nan 0.000 0.555 189 P HA -0.062 nan 4.420 nan 0.000 0.260 189 P C 0.341 177.108 177.300 -0.889 0.000 1.185 189 P CA 0.442 62.845 63.100 -1.162 0.000 0.763 189 P CB 0.973 31.500 31.700 -1.955 0.000 0.776 190 S N 4.000 119.411 115.700 -0.481 0.000 2.453 190 S HA -0.115 4.352 4.470 -0.005 0.000 0.231 190 S C 1.594 176.049 174.600 -0.241 0.000 1.005 190 S CA 0.610 58.668 58.200 -0.236 0.000 0.949 190 S CB -0.301 62.815 63.200 -0.139 0.000 0.774 190 S HN 0.468 nan 8.310 nan 0.000 0.510 191 R N -0.583 119.674 120.500 -0.405 0.000 2.280 191 R HA 0.073 4.410 4.340 -0.005 0.000 0.207 191 R C -0.345 175.858 176.300 -0.162 0.000 1.043 191 R CA 0.188 56.115 56.100 -0.288 0.000 1.006 191 R CB -0.550 29.553 30.300 -0.329 0.000 0.885 191 R HN 0.296 nan 8.270 nan 0.000 0.467 192 F N 2.957 122.800 119.950 -0.179 0.000 2.495 192 F HA 0.086 4.611 4.527 -0.004 0.000 0.365 192 F C 0.718 176.521 175.800 0.004 0.000 1.090 192 F CA -1.610 56.330 58.000 -0.100 0.000 1.235 192 F CB 0.130 39.034 39.000 -0.161 0.000 1.119 192 F HN -0.031 nan 8.300 nan 0.000 0.562 193 D N 2.878 123.407 120.400 0.216 0.000 2.531 193 D HA -0.070 4.567 4.640 -0.005 0.000 0.239 193 D C 0.609 176.998 176.300 0.148 0.000 1.144 193 D CA 0.499 54.572 54.000 0.123 0.000 0.869 193 D CB 0.670 41.502 40.800 0.052 0.000 1.160 193 D HN 0.558 nan 8.370 nan 0.000 0.484 194 K N 2.262 122.738 120.400 0.126 0.000 2.444 194 K HA 0.069 4.386 4.320 -0.005 0.000 0.193 194 K C 0.187 176.833 176.600 0.077 0.000 1.024 194 K CA 0.137 56.501 56.287 0.129 0.000 1.077 194 K CB 0.369 32.942 32.500 0.121 0.000 0.833 194 K HN 0.527 nan 8.250 nan 0.000 0.517 195 E N 2.032 122.263 120.200 0.052 0.000 2.242 195 E HA 0.171 4.518 4.350 -0.005 0.000 0.275 195 E C -2.462 174.078 176.600 -0.100 0.000 1.002 195 E CA -2.457 53.963 56.400 0.033 0.000 0.841 195 E CB 0.987 30.730 29.700 0.072 0.000 1.109 195 E HN -0.055 nan 8.360 nan 0.000 0.394 196 P HA -0.037 nan 4.420 nan 0.000 0.268 196 P C 0.095 177.174 177.300 -0.368 0.000 1.208 196 P CA 0.429 63.295 63.100 -0.389 0.000 0.777 196 P CB 0.918 32.210 31.700 -0.681 0.000 0.875 197 I N 1.863 122.212 120.570 -0.368 0.000 3.941 197 I HA -0.059 4.108 4.170 -0.005 0.000 0.321 197 I C 2.032 177.888 176.117 -0.434 0.000 1.284 197 I CA -0.027 61.061 61.300 -0.353 0.000 1.226 197 I CB -0.023 37.785 38.000 -0.320 0.000 1.045 197 I HN 0.216 nan 8.210 nan 0.000 0.420 198 L N -1.101 119.821 121.223 -0.502 0.000 2.043 198 L HA -0.178 4.160 4.340 -0.005 0.000 0.212 198 L C 1.970 178.446 176.870 -0.658 0.000 1.075 198 L CA 1.878 56.368 54.840 -0.584 0.000 0.752 198 L CB -1.231 40.477 42.059 -0.586 0.000 0.891 198 L HN 0.031 nan 8.230 nan 0.000 0.432 199 F N 0.781 120.481 119.950 -0.416 0.000 2.118 199 F HA 0.038 4.562 4.527 -0.005 0.000 0.293 199 F C 2.615 177.962 175.800 -0.754 0.000 1.102 199 F CA 1.059 58.681 58.000 -0.630 0.000 1.247 199 F CB -0.714 38.002 39.000 -0.473 0.000 1.017 199 F HN -0.092 nan 8.300 nan 0.000 0.475 200 K N 0.368 120.613 120.400 -0.258 0.000 2.034 200 K HA -0.273 4.044 4.320 -0.005 0.000 0.214 200 K C 2.208 178.624 176.600 -0.308 0.000 1.051 200 K CA 2.040 58.219 56.287 -0.179 0.000 0.931 200 K CB -0.431 31.968 32.500 -0.168 0.000 0.715 200 K HN 0.134 nan 8.250 nan 0.000 0.446 201 R N 1.270 121.492 120.500 -0.464 0.000 2.091 201 R HA -0.123 4.214 4.340 -0.005 0.000 0.238 201 R C 2.261 178.154 176.300 -0.678 0.000 1.136 201 R CA 1.383 57.049 56.100 -0.724 0.000 0.959 201 R CB -0.245 29.501 30.300 -0.922 0.000 0.856 201 R HN 0.175 nan 8.270 nan 0.000 0.437 202 I N -0.128 120.130 120.570 -0.520 0.000 2.179 202 I HA -0.326 3.841 4.170 -0.005 0.000 0.242 202 I C 1.834 177.884 176.117 -0.112 0.000 1.088 202 I CA 1.594 62.709 61.300 -0.308 0.000 1.357 202 I CB -0.398 37.391 38.000 -0.351 0.000 1.051 202 I HN 0.299 nan 8.210 nan 0.000 0.409 203 Y N -0.169 120.094 120.300 -0.061 0.000 2.181 203 Y HA -0.277 4.271 4.550 -0.004 0.000 0.288 203 Y C 2.502 178.368 175.900 -0.056 0.000 1.146 203 Y CA 0.441 58.513 58.100 -0.048 0.000 1.164 203 Y CB -0.290 38.124 38.460 -0.077 0.000 0.982 203 Y HN 0.104 nan 8.280 nan 0.000 0.515 204 L N -0.810 120.415 121.223 0.004 0.000 2.012 204 L HA -0.238 4.099 4.340 -0.005 0.000 0.210 204 L C 1.826 178.897 176.870 0.335 0.000 1.073 204 L CA 1.713 56.516 54.840 -0.060 0.000 0.748 204 L CB -0.592 41.386 42.059 -0.136 0.000 0.891 204 L HN 0.284 nan 8.230 nan 0.000 0.431 205 W N -0.481 120.905 121.300 0.143 0.000 2.584 205 W HA 0.036 4.693 4.660 -0.005 0.000 0.264 205 W C 2.735 179.372 176.519 0.196 0.000 1.264 205 W CA 0.677 58.141 57.345 0.199 0.000 1.306 205 W CB -0.771 28.792 29.460 0.172 0.000 1.110 205 W HN 0.225 nan 8.180 nan 0.000 0.606 206 R N 0.938 121.661 120.500 0.370 0.000 2.073 206 R HA -0.167 4.171 4.340 -0.005 0.000 0.234 206 R C 1.833 178.297 176.300 0.273 0.000 1.134 206 R CA 1.755 58.021 56.100 0.277 0.000 0.952 206 R CB -0.152 30.273 30.300 0.209 0.000 0.850 206 R HN -0.074 nan 8.270 nan 0.000 0.433 207 E N 0.783 121.154 120.200 0.286 0.000 2.106 207 E HA -0.174 4.173 4.350 -0.005 0.000 0.192 207 E C 1.865 178.670 176.600 0.341 0.000 0.984 207 E CA 1.187 57.768 56.400 0.302 0.000 0.806 207 E CB -0.105 29.786 29.700 0.318 0.000 0.750 207 E HN 0.526 nan 8.360 nan 0.000 0.458 208 E N 0.679 121.128 120.200 0.414 0.000 2.110 208 E HA -0.146 4.201 4.350 -0.005 0.000 0.193 208 E C 2.008 178.702 176.600 0.157 0.000 0.988 208 E CA 0.943 57.495 56.400 0.254 0.000 0.804 208 E CB -0.064 29.781 29.700 0.242 0.000 0.745 208 E HN 0.187 nan 8.360 nan 0.000 0.458 209 A N 1.583 124.528 122.820 0.209 0.000 1.858 209 A HA -0.240 4.078 4.320 -0.005 0.000 0.216 209 A C 1.993 179.683 177.584 0.177 0.000 1.190 209 A CA 1.657 53.813 52.037 0.198 0.000 0.617 209 A CB -0.336 18.861 19.000 0.328 0.000 0.827 209 A HN -0.009 nan 8.150 nan 0.000 0.443 210 K N 0.050 120.585 120.400 0.225 0.000 2.052 210 K HA -0.181 4.136 4.320 -0.005 0.000 0.215 210 K C 1.655 178.313 176.600 0.098 0.000 1.053 210 K CA 2.019 58.415 56.287 0.183 0.000 0.934 210 K CB -0.679 31.927 32.500 0.177 0.000 0.717 210 K HN 0.591 nan 8.250 nan 0.000 0.450 211 I N 0.708 121.332 120.570 0.091 0.000 2.118 211 I HA -0.388 3.779 4.170 -0.005 0.000 0.241 211 I C 2.419 178.542 176.117 0.010 0.000 1.070 211 I CA 1.359 62.685 61.300 0.044 0.000 1.327 211 I CB -0.350 37.669 38.000 0.031 0.000 1.034 211 I HN 0.276 nan 8.210 nan 0.000 0.405 212 Q N 0.239 120.040 119.800 0.001 0.000 2.084 212 Q HA -0.137 4.200 4.340 -0.005 0.000 0.202 212 Q C 2.510 178.485 176.000 -0.042 0.000 0.978 212 Q CA 1.389 57.173 55.803 -0.033 0.000 0.844 212 Q CB -0.661 28.047 28.738 -0.050 0.000 0.898 212 Q HN 0.429 nan 8.270 nan 0.000 0.426 213 V N 1.693 121.577 119.914 -0.049 0.000 2.255 213 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 213 V C 2.524 178.581 176.094 -0.061 0.000 1.051 213 V CA 2.139 64.376 62.300 -0.104 0.000 1.018 213 V CB -1.125 30.579 31.823 -0.198 0.000 0.641 213 V HN 0.474 nan 8.190 nan 0.000 0.445 214 S N 0.037 115.723 115.700 -0.024 0.000 2.419 214 S HA -0.307 4.160 4.470 -0.005 0.000 0.235 214 S C 1.936 176.527 174.600 -0.016 0.000 1.019 214 S CA 1.880 60.074 58.200 -0.010 0.000 0.982 214 S CB -0.564 62.643 63.200 0.011 0.000 0.789 214 S HN 0.654 nan 8.310 nan 0.000 0.490 215 K N 1.511 121.897 120.400 -0.023 0.000 2.362 215 K HA -0.071 4.246 4.320 -0.005 0.000 0.200 215 K C 0.406 176.990 176.600 -0.027 0.000 1.046 215 K CA 0.577 56.849 56.287 -0.025 0.000 0.952 215 K CB -0.326 32.154 32.500 -0.033 0.000 0.753 215 K HN 0.324 nan 8.250 nan 0.000 0.466 216 N N 1.804 120.484 118.700 -0.034 0.000 2.689 216 N HA -0.201 4.536 4.740 -0.005 0.000 0.263 216 N C -1.668 173.827 175.510 -0.025 0.000 0.987 216 N CA 1.151 54.181 53.050 -0.033 0.000 0.782 216 N CB -1.280 37.193 38.487 -0.024 0.000 0.903 216 N HN 0.630 nan 8.380 nan 0.000 0.547 220 I N 1.430 121.995 120.570 -0.009 0.000 2.846 220 I HA 0.419 4.586 4.170 -0.005 0.000 0.307 220 I C -0.608 175.527 176.117 0.031 0.000 1.053 220 I CA -0.603 60.703 61.300 0.010 0.000 1.050 220 I CB 2.222 40.199 38.000 -0.040 0.000 1.239 220 I HN 0.493 nan 8.210 nan 0.000 0.439 221 D N 5.325 125.774 120.400 0.081 0.000 2.398 221 D HA 0.085 4.723 4.640 -0.005 0.000 0.250 221 D C 0.967 177.341 176.300 0.123 0.000 1.287 221 D CA 0.225 54.281 54.000 0.094 0.000 0.992 221 D CB 0.476 41.343 40.800 0.111 0.000 1.071 221 D HN 0.436 nan 8.370 nan 0.000 0.514 222 K N 2.228 122.677 120.400 0.083 0.000 2.211 222 K HA -0.196 4.121 4.320 -0.005 0.000 0.204 222 K C 1.419 178.103 176.600 0.140 0.000 1.047 222 K CA 0.895 57.247 56.287 0.109 0.000 0.935 222 K CB 0.269 32.805 32.500 0.060 0.000 0.728 222 K HN 0.286 nan 8.250 nan 0.000 0.452 223 E N 1.073 121.332 120.200 0.098 0.000 2.046 223 E HA -0.124 4.224 4.350 -0.005 0.000 0.190 223 E C 1.758 178.399 176.600 0.069 0.000 0.982 223 E CA 0.572 57.016 56.400 0.073 0.000 0.800 223 E CB -0.072 29.660 29.700 0.053 0.000 0.756 223 E HN 0.093 nan 8.360 nan 0.000 0.449 224 L N -0.126 121.153 121.223 0.093 0.000 1.988 224 L HA -0.135 4.202 4.340 -0.005 0.000 0.207 224 L C 2.174 179.050 176.870 0.009 0.000 1.071 224 L CA 2.015 56.902 54.840 0.079 0.000 0.744 224 L CB -1.142 41.008 42.059 0.152 0.000 0.893 224 L HN 0.328 nan 8.230 nan 0.000 0.433 225 Y N -0.597 119.680 120.300 -0.039 0.000 2.139 225 Y HA -0.338 4.209 4.550 -0.005 0.000 0.282 225 Y C 2.842 178.639 175.900 -0.171 0.000 1.179 225 Y CA 2.183 60.197 58.100 -0.143 0.000 1.161 225 Y CB -0.575 37.902 38.460 0.029 0.000 0.970 225 Y HN 0.332 nan 8.280 nan 0.000 0.511 226 S N -0.539 115.156 115.700 -0.009 0.000 2.383 226 S HA -0.192 4.275 4.470 -0.005 0.000 0.227 226 S C 2.025 176.527 174.600 -0.162 0.000 1.026 226 S CA 1.538 59.691 58.200 -0.079 0.000 0.981 226 S CB -0.385 62.843 63.200 0.047 0.000 0.818 226 S HN 0.456 nan 8.310 nan 0.000 0.472 227 K N 1.164 121.488 120.400 -0.128 0.000 2.148 227 K HA 0.102 4.419 4.320 -0.005 0.000 0.204 227 K C 1.706 178.190 176.600 -0.193 0.000 1.050 227 K CA 1.012 57.233 56.287 -0.110 0.000 0.942 227 K CB -0.319 32.154 32.500 -0.045 0.000 0.724 227 K HN 0.292 nan 8.250 nan 0.000 0.446 228 I N 0.841 121.193 120.570 -0.363 0.000 2.315 228 I HA -0.207 3.960 4.170 -0.005 0.000 0.248 228 I C 1.940 177.795 176.117 -0.437 0.000 1.117 228 I CA 1.157 62.142 61.300 -0.525 0.000 1.404 228 I CB -0.834 36.573 38.000 -0.989 0.000 1.071 228 I HN 0.196 nan 8.210 nan 0.000 0.419 229 L N 0.276 121.230 121.223 -0.447 0.000 2.131 229 L HA -0.190 4.147 4.340 -0.005 0.000 0.210 229 L C 2.422 179.187 176.870 -0.175 0.000 1.092 229 L CA 1.228 55.875 54.840 -0.322 0.000 0.759 229 L CB -0.406 41.446 42.059 -0.346 0.000 0.903 229 L HN 0.308 nan 8.230 nan 0.000 0.435 230 E N -0.468 119.643 120.200 -0.148 0.000 2.076 230 E HA -0.150 4.197 4.350 -0.005 0.000 0.190 230 E C 2.036 178.605 176.600 -0.051 0.000 0.979 230 E CA 0.521 56.874 56.400 -0.078 0.000 0.807 230 E CB 0.066 29.733 29.700 -0.054 0.000 0.761 230 E HN 0.403 nan 8.360 nan 0.000 0.454 231 E N 0.971 121.130 120.200 -0.068 0.000 2.110 231 E HA -0.166 4.182 4.350 -0.005 0.000 0.193 231 E C 2.173 178.768 176.600 -0.009 0.000 0.988 231 E CA 0.718 57.112 56.400 -0.010 0.000 0.804 231 E CB -0.154 29.535 29.700 -0.018 0.000 0.745 231 E HN 0.369 nan 8.360 nan 0.000 0.458 232 I N 1.743 122.276 120.570 -0.061 0.000 2.335 232 I HA -0.263 3.904 4.170 -0.005 0.000 0.251 232 I C 1.739 177.904 176.117 0.081 0.000 1.129 232 I CA 1.074 62.381 61.300 0.013 0.000 1.402 232 I CB -0.318 37.690 38.000 0.013 0.000 1.069 232 I HN -0.036 nan 8.210 nan 0.000 0.424 233 D N 0.594 121.014 120.400 0.033 0.000 2.218 233 D HA -0.186 4.452 4.640 -0.005 0.000 0.204 233 D C 1.968 178.288 176.300 0.032 0.000 0.976 233 D CA 1.219 55.233 54.000 0.023 0.000 0.853 233 D CB -0.125 40.669 40.800 -0.009 0.000 0.939 233 D HN 0.528 nan 8.370 nan 0.000 0.481 234 Q N -0.396 119.432 119.800 0.045 0.000 2.319 234 Q HA 0.078 4.415 4.340 -0.005 0.000 0.202 234 Q C 1.741 177.788 176.000 0.077 0.000 0.896 234 Q CA -0.301 55.532 55.803 0.050 0.000 0.942 234 Q CB 0.426 29.197 28.738 0.055 0.000 1.083 234 Q HN 0.075 nan 8.270 nan 0.000 0.510 235 L N 1.603 122.892 121.223 0.109 0.000 2.079 235 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 235 L C 1.813 178.796 176.870 0.188 0.000 1.081 235 L CA 1.916 56.858 54.840 0.170 0.000 0.752 235 L CB -0.226 41.951 42.059 0.198 0.000 0.896 235 L HN 0.194 nan 8.230 nan 0.000 0.433 236 E N -0.880 119.343 120.200 0.038 0.000 2.028 236 E HA -0.233 4.115 4.350 -0.005 0.000 0.191 236 E C 1.965 178.566 176.600 0.001 0.000 0.988 236 E CA 1.261 57.566 56.400 -0.158 0.000 0.799 236 E CB -0.065 29.390 29.700 -0.408 0.000 0.755 236 E HN 0.459 nan 8.360 nan 0.000 0.447 237 E N 1.192 121.393 120.200 0.002 0.000 2.130 237 E HA -0.195 4.152 4.350 -0.005 0.000 0.196 237 E C 2.009 178.629 176.600 0.032 0.000 0.998 237 E CA 0.653 57.060 56.400 0.012 0.000 0.806 237 E CB -0.232 29.472 29.700 0.007 0.000 0.738 237 E HN 0.210 nan 8.360 nan 0.000 0.459 238 L N -0.224 121.034 121.223 0.058 0.000 2.027 238 L HA -0.166 4.172 4.340 -0.005 0.000 0.206 238 L C 1.768 178.660 176.870 0.037 0.000 1.074 238 L CA 1.192 56.065 54.840 0.056 0.000 0.745 238 L CB -0.021 42.090 42.059 0.085 0.000 0.898 238 L HN 0.117 nan 8.230 nan 0.000 0.433 239 I N -0.549 120.070 120.570 0.082 0.000 2.500 239 I HA -0.174 3.993 4.170 -0.005 0.000 0.252 239 I C 1.885 178.038 176.117 0.061 0.000 1.142 239 I CA 1.236 62.554 61.300 0.031 0.000 1.451 239 I CB -0.194 37.897 38.000 0.151 0.000 1.093 239 I HN 0.282 nan 8.210 nan 0.000 0.430 240 M N -0.024 119.624 119.600 0.081 0.000 2.431 240 M HA 0.362 4.839 4.480 -0.005 0.000 0.237 240 M C 0.944 177.207 176.300 -0.060 0.000 1.130 240 M CA -0.289 55.010 55.300 -0.002 0.000 1.002 240 M CB -0.382 32.262 32.600 0.074 0.000 1.524 240 M HN 0.189 nan 8.290 nan 0.000 0.482 241 G N 0.328 109.098 108.800 -0.050 0.000 2.370 241 G HA2 -0.014 3.944 3.960 -0.005 0.000 0.295 241 G HA3 -0.014 3.944 3.960 -0.005 0.000 0.295 241 G C 0.909 175.816 174.900 0.010 0.000 1.045 241 G CA 0.205 45.286 45.100 -0.031 0.000 1.199 241 G HN 1.048 nan 8.290 nan 0.000 0.513 242 G N -0.984 107.815 108.800 -0.001 0.000 2.199 242 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.254 242 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.254 242 G C 0.214 175.100 174.900 -0.024 0.000 0.982 242 G CA 1.249 46.344 45.100 -0.008 0.000 0.632 242 G HN 1.535 nan 8.290 nan 0.000 0.529 243 E N 0.413 120.597 120.200 -0.027 0.000 2.256 243 E HA 0.614 4.961 4.350 -0.005 0.000 0.267 243 E C 0.353 176.937 176.600 -0.026 0.000 0.892 243 E CA -0.999 55.378 56.400 -0.039 0.000 0.775 243 E CB 0.987 30.650 29.700 -0.061 0.000 1.207 243 E HN 0.217 nan 8.360 nan 0.000 0.420 244 K N 1.873 122.254 120.400 -0.032 0.000 2.138 244 K HA 0.121 4.438 4.320 -0.005 0.000 0.251 244 K C -0.076 176.531 176.600 0.011 0.000 1.015 244 K CA -0.377 55.894 56.287 -0.026 0.000 0.917 244 K CB 0.452 32.936 32.500 -0.027 0.000 1.021 244 K HN 0.426 nan 8.250 nan 0.000 0.485 245 F N 1.603 121.478 119.950 -0.124 0.000 2.495 245 F HA 0.052 4.576 4.527 -0.005 0.000 0.365 245 F C 0.039 175.856 175.800 0.028 0.000 1.090 245 F CA 0.271 58.262 58.000 -0.015 0.000 1.235 245 F CB 0.535 39.511 39.000 -0.039 0.000 1.119 245 F HN 0.508 nan 8.300 nan 0.000 0.562 246 S N 5.332 120.509 115.700 -0.871 0.000 2.618 246 S HA 0.356 4.824 4.470 -0.005 0.000 0.277 246 S C 0.149 174.180 174.600 -0.949 0.000 1.138 246 S CA -0.993 56.769 58.200 -0.730 0.000 0.844 246 S CB 1.636 64.671 63.200 -0.275 0.000 1.127 246 S HN 0.799 nan 8.310 nan 0.000 0.474 247 M N 1.241 120.547 119.600 -0.490 0.000 2.374 247 M HA 0.126 4.603 4.480 -0.005 0.000 0.264 247 M C 1.727 177.942 176.300 -0.141 0.000 1.067 247 M CA 1.458 56.620 55.300 -0.231 0.000 1.103 247 M CB -1.002 31.576 32.600 -0.037 0.000 1.402 247 M HN 0.954 nan 8.290 nan 0.000 0.444 248 E N -0.788 119.320 120.200 -0.153 0.000 2.016 248 E HA -0.206 4.141 4.350 -0.005 0.000 0.190 248 E C 2.095 178.645 176.600 -0.084 0.000 0.985 248 E CA 0.768 57.115 56.400 -0.089 0.000 0.802 248 E CB -0.087 29.562 29.700 -0.084 0.000 0.762 248 E HN 0.136 nan 8.360 nan 0.000 0.448 249 R N 0.743 121.160 120.500 -0.138 0.000 2.139 249 R HA -0.112 4.225 4.340 -0.005 0.000 0.243 249 R C 1.859 178.136 176.300 -0.040 0.000 1.145 249 R CA 1.589 57.626 56.100 -0.105 0.000 0.976 249 R CB -0.974 29.243 30.300 -0.138 0.000 0.866 249 R HN 0.280 nan 8.270 nan 0.000 0.449 250 A N 0.294 123.098 122.820 -0.026 0.000 1.873 250 A HA -0.070 4.248 4.320 -0.005 0.000 0.215 250 A C 2.446 180.157 177.584 0.213 0.000 1.186 250 A CA 1.220 53.386 52.037 0.216 0.000 0.616 250 A CB -0.497 18.662 19.000 0.263 0.000 0.823 250 A HN 0.321 nan 8.150 nan 0.000 0.442 251 L N -0.881 120.412 121.223 0.116 0.000 2.141 251 L HA -0.148 4.189 4.340 -0.005 0.000 0.209 251 L C 2.632 179.567 176.870 0.108 0.000 1.094 251 L CA 1.567 56.475 54.840 0.114 0.000 0.763 251 L CB -0.434 41.664 42.059 0.066 0.000 0.908 251 L HN 0.591 nan 8.230 nan 0.000 0.437 252 E N 0.436 120.688 120.200 0.085 0.000 2.072 252 E HA -0.232 4.115 4.350 -0.005 0.000 0.191 252 E C 2.226 178.963 176.600 0.228 0.000 0.985 252 E CA 1.017 57.490 56.400 0.122 0.000 0.801 252 E CB 0.128 29.878 29.700 0.085 0.000 0.750 252 E HN 0.241 nan 8.360 nan 0.000 0.452 253 L N 1.595 122.894 121.223 0.128 0.000 2.083 253 L HA -0.150 4.188 4.340 -0.005 0.000 0.209 253 L C 2.392 179.396 176.870 0.222 0.000 1.083 253 L CA 1.620 56.470 54.840 0.017 0.000 0.752 253 L CB -0.692 41.064 42.059 -0.506 0.000 0.899 253 L HN 0.092 nan 8.230 nan 0.000 0.433 254 K N -0.629 119.931 120.400 0.267 0.000 2.147 254 K HA -0.195 4.122 4.320 -0.005 0.000 0.205 254 K C 1.987 178.712 176.600 0.208 0.000 1.049 254 K CA 1.080 57.543 56.287 0.293 0.000 0.936 254 K CB -0.067 32.584 32.500 0.251 0.000 0.722 254 K HN 0.124 nan 8.250 nan 0.000 0.446 255 L N 0.554 121.856 121.223 0.132 0.000 2.265 255 L HA -0.149 4.188 4.340 -0.005 0.000 0.215 255 L C 1.511 178.316 176.870 -0.109 0.000 1.117 255 L CA 1.584 56.407 54.840 -0.029 0.000 0.782 255 L CB -0.550 41.416 42.059 -0.154 0.000 0.914 255 L HN 0.247 nan 8.230 nan 0.000 0.441 256 Y N -2.669 117.695 120.300 0.108 0.000 2.503 256 Y HA 0.261 4.807 4.550 -0.006 0.000 0.277 256 Y C 1.159 177.146 175.900 0.144 0.000 1.102 256 Y CA 0.299 58.456 58.100 0.095 0.000 1.261 256 Y CB 0.544 39.014 38.460 0.017 0.000 1.096 256 Y HN 0.080 nan 8.280 nan 0.000 0.546 257 S N -1.164 114.745 115.700 0.349 0.000 2.583 257 S HA 0.246 4.713 4.470 -0.005 0.000 0.294 257 S C -2.773 172.004 174.600 0.295 0.000 1.121 257 S CA -1.064 57.324 58.200 0.313 0.000 0.910 257 S CB 1.116 64.523 63.200 0.346 0.000 1.102 257 S HN -0.225 nan 8.310 nan 0.000 0.451 258 P HA 0.102 nan 4.420 nan 0.000 0.236 258 P C 1.142 178.534 177.300 0.153 0.000 1.172 258 P CA 0.862 64.088 63.100 0.209 0.000 0.759 258 P CB -0.029 31.801 31.700 0.216 0.000 0.843 259 A N -1.102 121.755 122.820 0.062 0.000 1.972 259 A HA -0.123 4.194 4.320 -0.005 0.000 0.219 259 A C 1.318 178.688 177.584 -0.357 0.000 1.169 259 A CA 1.242 53.155 52.037 -0.205 0.000 0.635 259 A CB -1.395 17.421 19.000 -0.307 0.000 0.810 259 A HN 0.172 nan 8.150 nan 0.000 0.446 260 F N 0.059 120.071 119.950 0.103 0.000 2.639 260 F HA 0.289 4.813 4.527 -0.004 0.000 0.300 260 F C 1.213 177.240 175.800 0.378 0.000 1.109 260 F CA -0.090 57.965 58.000 0.091 0.000 1.335 260 F CB -0.039 38.942 39.000 -0.032 0.000 1.014 260 F HN 0.030 nan 8.300 nan 0.000 0.537 261 S N 1.187 117.109 115.700 0.371 0.000 2.576 261 S HA 0.368 4.835 4.470 -0.005 0.000 0.276 261 S C -0.093 174.670 174.600 0.271 0.000 1.339 261 S CA -0.473 57.907 58.200 0.299 0.000 1.039 261 S CB 0.380 63.712 63.200 0.220 0.000 0.902 261 S HN 0.199 nan 8.310 nan 0.000 0.516 262 L N 5.510 126.838 121.223 0.175 0.000 2.261 262 L HA 0.521 4.859 4.340 -0.005 0.000 0.289 262 L C -0.042 176.822 176.870 -0.010 0.000 1.059 262 L CA -0.625 54.242 54.840 0.045 0.000 0.816 262 L CB 0.891 42.969 42.059 0.032 0.000 1.191 262 L HN 0.550 nan 8.230 nan 0.000 0.431 263 V N 0.590 120.447 119.914 -0.095 0.000 3.102 263 V HA 0.515 4.633 4.120 -0.005 0.000 0.312 263 V C -0.894 175.110 176.094 -0.150 0.000 1.135 263 V CA -0.986 61.234 62.300 -0.134 0.000 1.022 263 V CB 2.236 33.904 31.823 -0.259 0.000 1.056 263 V HN 0.462 nan 8.190 nan 0.000 0.436 264 F N 2.773 122.617 119.950 -0.176 0.000 2.405 264 F HA 0.760 5.284 4.527 -0.005 0.000 0.358 264 F C 0.673 176.433 175.800 -0.067 0.000 1.151 264 F CA 0.180 58.142 58.000 -0.064 0.000 1.161 264 F CB -0.016 39.029 39.000 0.075 0.000 1.245 264 F HN 0.980 nan 8.300 nan 0.000 0.545 265 A N 5.158 127.743 122.820 -0.391 0.000 2.293 265 A HA 0.212 4.529 4.320 -0.005 0.000 0.302 265 A C 1.079 178.664 177.584 0.001 0.000 1.119 265 A CA -0.415 51.528 52.037 -0.157 0.000 0.823 265 A CB 0.293 19.166 19.000 -0.212 0.000 1.097 265 A HN 0.906 nan 8.150 nan 0.000 0.491 266 H N 1.117 120.289 119.070 0.170 0.000 2.333 266 H HA -0.091 4.463 4.556 -0.004 0.000 0.302 266 H C 0.200 175.617 175.328 0.148 0.000 1.075 266 H CA 1.986 58.161 56.048 0.212 0.000 1.348 266 H CB 0.188 30.073 29.762 0.205 0.000 1.393 266 H HN 0.832 nan 8.280 nan 0.000 0.509 267 N N 0.380 119.253 118.700 0.289 0.000 2.984 267 N HA -0.193 4.545 4.740 -0.005 0.000 0.227 267 N C -0.582 175.157 175.510 0.382 0.000 0.903 267 N CA 1.425 54.600 53.050 0.208 0.000 0.995 267 N CB -1.361 37.164 38.487 0.064 0.000 1.065 267 N HN 0.569 nan 8.380 nan 0.000 0.585 268 D N -0.273 120.456 120.400 0.548 0.000 3.091 268 D HA 0.127 4.764 4.640 -0.005 0.000 0.306 268 D C -0.802 175.685 176.300 0.311 0.000 1.660 268 D CA -0.380 53.864 54.000 0.408 0.000 0.795 268 D CB -0.209 40.808 40.800 0.362 0.000 1.331 268 D HN 0.078 nan 8.370 nan 0.000 0.490 269 L N 2.156 123.494 121.223 0.192 0.000 2.376 269 L HA 0.274 4.611 4.340 -0.005 0.000 0.250 269 L C 0.282 177.179 176.870 0.045 0.000 1.335 269 L CA 0.466 55.202 54.840 -0.175 0.000 1.214 269 L CB -0.339 41.571 42.059 -0.248 0.000 1.395 269 L HN 0.228 nan 8.230 nan 0.000 0.424 270 Q N 1.591 121.398 119.800 0.013 0.000 2.180 270 Q HA 0.135 4.472 4.340 -0.005 0.000 0.241 270 Q C 0.824 176.844 176.000 0.033 0.000 0.970 270 Q CA -0.371 55.458 55.803 0.044 0.000 0.919 270 Q CB 1.058 29.811 28.738 0.024 0.000 1.222 270 Q HN 0.650 nan 8.270 nan 0.000 0.482 271 E N 1.953 122.172 120.200 0.032 0.000 2.118 271 E HA -0.245 4.103 4.350 -0.005 0.000 0.195 271 E C 0.696 177.302 176.600 0.010 0.000 0.992 271 E CA 1.440 57.845 56.400 0.007 0.000 0.804 271 E CB -0.363 29.312 29.700 -0.040 0.000 0.741 271 E HN 0.594 nan 8.360 nan 0.000 0.458 272 N N 1.095 119.812 118.700 0.028 0.000 2.550 272 N HA -0.039 4.698 4.740 -0.005 0.000 0.186 272 N C 0.511 176.014 175.510 -0.012 0.000 1.110 272 N CA 0.483 53.542 53.050 0.015 0.000 0.912 272 N CB -0.084 38.419 38.487 0.027 0.000 0.968 272 N HN 0.206 nan 8.380 nan 0.000 0.448 273 N N 0.278 118.963 118.700 -0.025 0.000 2.235 273 N HA 0.183 4.920 4.740 -0.005 0.000 0.209 273 N C -0.561 174.906 175.510 -0.072 0.000 1.122 273 N CA 0.085 53.108 53.050 -0.046 0.000 0.845 273 N CB 0.773 39.237 38.487 -0.038 0.000 1.004 273 N HN 0.164 nan 8.380 nan 0.000 0.499 274 L N 1.450 122.645 121.223 -0.046 0.000 2.345 274 L HA 0.446 4.783 4.340 -0.005 0.000 0.274 274 L C -0.563 176.294 176.870 -0.022 0.000 0.999 274 L CA -0.377 54.439 54.840 -0.040 0.000 0.849 274 L CB 1.597 43.640 42.059 -0.027 0.000 1.220 274 L HN -0.223 nan 8.230 nan 0.000 0.422 275 L N 3.139 124.348 121.223 -0.023 0.000 2.276 275 L HA 0.356 4.693 4.340 -0.005 0.000 0.286 275 L C 0.164 177.030 176.870 -0.006 0.000 1.061 275 L CA -0.525 54.303 54.840 -0.020 0.000 0.807 275 L CB 1.368 43.401 42.059 -0.044 0.000 1.177 275 L HN 0.542 nan 8.230 nan 0.000 0.429 276 Q N 3.319 123.122 119.800 0.005 0.000 2.423 276 Q HA 0.179 4.516 4.340 -0.005 0.000 0.235 276 Q C 0.184 176.197 176.000 0.022 0.000 1.100 276 Q CA -0.398 55.415 55.803 0.017 0.000 0.908 276 Q CB 0.720 29.474 28.738 0.027 0.000 1.312 276 Q HN 0.721 nan 8.270 nan 0.000 0.497 277 T N 0.088 114.654 114.554 0.019 0.000 2.793 277 T HA 0.087 4.435 4.350 -0.005 0.000 0.299 277 T C 0.983 175.702 174.700 0.032 0.000 1.038 277 T CA 0.023 62.139 62.100 0.026 0.000 0.948 277 T CB 0.607 69.488 68.868 0.022 0.000 1.231 277 T HN 0.575 nan 8.240 nan 0.000 0.538 278 Q N 0.711 120.531 119.800 0.034 0.000 2.030 278 Q HA -0.087 4.250 4.340 -0.005 0.000 0.204 278 Q C 1.635 177.651 176.000 0.027 0.000 0.986 278 Q CA 2.415 58.237 55.803 0.032 0.000 0.843 278 Q CB -0.655 28.102 28.738 0.032 0.000 0.904 278 Q HN 0.837 nan 8.270 nan 0.000 0.420 279 N N -0.500 118.215 118.700 0.024 0.000 2.205 279 N HA 0.185 4.922 4.740 -0.005 0.000 0.201 279 N C -1.079 174.443 175.510 0.020 0.000 1.128 279 N CA 0.289 53.351 53.050 0.020 0.000 0.867 279 N CB 0.430 38.926 38.487 0.015 0.000 0.996 279 N HN 0.478 nan 8.380 nan 0.000 0.503 280 N N -1.098 117.615 118.700 0.021 0.000 3.227 280 N HA 0.285 5.022 4.740 -0.005 0.000 0.241 280 N C -1.842 173.678 175.510 0.017 0.000 1.480 280 N CA -0.836 52.225 53.050 0.019 0.000 0.886 280 N CB 1.165 39.659 38.487 0.011 0.000 1.406 280 N HN -0.221 nan 8.380 nan 0.000 0.514 281 I N 0.171 120.748 120.570 0.012 0.000 2.385 281 I HA 0.449 4.617 4.170 -0.005 0.000 0.294 281 I C 0.073 176.192 176.117 0.003 0.000 0.988 281 I CA -0.706 60.596 61.300 0.005 0.000 1.265 281 I CB 1.228 39.226 38.000 -0.003 0.000 1.388 281 I HN 0.341 nan 8.210 nan 0.000 0.480 282 R N 5.908 126.410 120.500 0.004 0.000 2.740 282 R HA 0.649 4.986 4.340 -0.005 0.000 0.282 282 R C -1.057 175.252 176.300 0.016 0.000 0.969 282 R CA -0.992 55.121 56.100 0.022 0.000 0.918 282 R CB 2.394 32.712 30.300 0.029 0.000 1.175 282 R HN 0.537 nan 8.270 nan 0.000 0.464 283 M N 3.840 123.473 119.600 0.055 0.000 2.277 283 M HA 0.463 4.940 4.480 -0.005 0.000 0.350 283 M C 0.192 176.502 176.300 0.016 0.000 1.180 283 M CA -0.288 55.012 55.300 0.001 0.000 1.103 283 M CB 1.022 33.647 32.600 0.042 0.000 1.577 283 M HN 0.544 nan 8.290 nan 0.000 0.459 284 I N -2.235 118.264 120.570 -0.118 0.000 3.322 284 I HA 0.682 4.850 4.170 -0.005 0.000 0.313 284 I C -0.894 175.091 176.117 -0.219 0.000 1.129 284 I CA -1.048 60.184 61.300 -0.113 0.000 0.963 284 I CB 1.934 39.943 38.000 0.016 0.000 1.273 284 I HN 0.635 nan 8.210 nan 0.000 0.473 285 D N 1.062 121.408 120.400 -0.091 0.000 3.437 285 D HA -0.232 4.406 4.640 -0.005 0.000 0.243 285 D C -1.068 175.108 176.300 -0.206 0.000 1.104 285 D CA 0.871 54.846 54.000 -0.042 0.000 1.009 285 D CB -0.986 39.829 40.800 0.025 0.000 0.937 285 D HN 0.647 nan 8.370 nan 0.000 0.417 286 Y N 0.456 120.799 120.300 0.071 0.000 2.625 286 Y HA 0.173 4.720 4.550 -0.005 0.000 0.285 286 Y C 1.947 177.825 175.900 -0.037 0.000 1.168 286 Y CA 0.330 58.401 58.100 -0.048 0.000 1.250 286 Y CB 0.177 38.731 38.460 0.158 0.000 1.130 286 Y HN 0.419 nan 8.280 nan 0.000 0.526 287 E N -0.340 119.858 120.200 -0.003 0.000 2.338 287 E HA -0.203 4.144 4.350 -0.005 0.000 0.197 287 E C 0.160 176.600 176.600 -0.267 0.000 1.007 287 E CA 1.405 57.712 56.400 -0.154 0.000 0.849 287 E CB -0.170 29.365 29.700 -0.276 0.000 0.774 287 E HN 0.572 nan 8.360 nan 0.000 0.506 288 Y N 0.697 121.046 120.300 0.081 0.000 2.584 288 Y HA 0.353 4.900 4.550 -0.004 0.000 0.254 288 Y C 0.219 176.074 175.900 -0.075 0.000 1.177 288 Y CA -0.501 57.637 58.100 0.063 0.000 1.216 288 Y CB 0.760 39.317 38.460 0.162 0.000 1.172 288 Y HN -0.120 nan 8.280 nan 0.000 0.529 289 S N 1.542 117.244 115.700 0.002 0.000 2.528 289 S HA 0.711 5.178 4.470 -0.005 0.000 0.277 289 S C 0.173 174.513 174.600 -0.433 0.000 1.297 289 S CA -0.148 57.952 58.200 -0.167 0.000 1.052 289 S CB 0.772 64.025 63.200 0.088 0.000 0.917 289 S HN 0.394 nan 8.310 nan 0.000 0.492 290 A N 2.592 124.921 122.820 -0.819 0.000 2.549 290 A HA 0.492 4.810 4.320 -0.005 0.000 0.291 290 A C -0.949 176.195 177.584 -0.734 0.000 1.034 290 A CA -0.880 50.689 52.037 -0.778 0.000 0.655 290 A CB 0.458 19.243 19.000 -0.357 0.000 1.299 290 A HN 0.558 nan 8.150 nan 0.000 0.427 291 I N 1.881 122.206 120.570 -0.408 0.000 2.880 291 I HA 0.146 4.313 4.170 -0.005 0.000 0.296 291 I C 0.447 176.384 176.117 -0.300 0.000 1.220 291 I CA 1.193 62.352 61.300 -0.235 0.000 1.435 291 I CB -0.028 37.953 38.000 -0.032 0.000 1.339 291 I HN 0.765 nan 8.210 nan 0.000 0.583 292 N N 3.912 122.426 118.700 -0.309 0.000 3.348 292 N HA 0.274 5.011 4.740 -0.005 0.000 0.233 292 N C -1.184 174.138 175.510 -0.314 0.000 1.440 292 N CA -0.588 52.249 53.050 -0.355 0.000 0.887 292 N CB 0.650 38.947 38.487 -0.316 0.000 1.410 292 N HN 0.081 nan 8.380 nan 0.000 0.502 293 F N 2.030 121.861 119.950 -0.198 0.000 2.578 293 F HA 0.243 4.768 4.527 -0.004 0.000 0.381 293 F C 1.938 177.478 175.800 -0.432 0.000 1.069 293 F CA 0.414 58.255 58.000 -0.266 0.000 1.231 293 F CB 0.058 38.868 39.000 -0.317 0.000 1.086 293 F HN 0.688 nan 8.300 nan 0.000 0.564 294 A N 3.803 126.563 122.820 -0.100 0.000 1.927 294 A HA -0.192 4.125 4.320 -0.005 0.000 0.220 294 A C 2.461 179.879 177.584 -0.278 0.000 1.185 294 A CA 2.073 54.058 52.037 -0.088 0.000 0.639 294 A CB -1.424 17.656 19.000 0.134 0.000 0.820 294 A HN 0.915 nan 8.150 nan 0.000 0.451 295 G N -0.883 107.549 108.800 -0.613 0.000 2.432 295 G HA2 0.018 3.976 3.960 -0.005 0.000 0.219 295 G HA3 0.018 3.976 3.960 -0.005 0.000 0.219 295 G C 1.695 176.093 174.900 -0.835 0.000 1.135 295 G CA 1.419 46.024 45.100 -0.824 0.000 0.767 295 G HN 0.842 nan 8.290 nan 0.000 0.550 296 A N 0.940 123.146 122.820 -1.023 0.000 1.877 296 A HA -0.097 4.220 4.320 -0.005 0.000 0.216 296 A C 2.129 179.610 177.584 -0.172 0.000 1.186 296 A CA 2.197 54.000 52.037 -0.390 0.000 0.620 296 A CB -0.571 18.294 19.000 -0.224 0.000 0.822 296 A HN 0.309 nan 8.150 nan 0.000 0.443 297 D N -0.251 120.059 120.400 -0.150 0.000 2.117 297 D HA -0.087 4.550 4.640 -0.005 0.000 0.197 297 D C 1.805 178.062 176.300 -0.071 0.000 0.987 297 D CA 1.179 55.175 54.000 -0.006 0.000 0.829 297 D CB -0.207 40.694 40.800 0.168 0.000 0.961 297 D HN 0.494 nan 8.370 nan 0.000 0.460 298 I N 0.348 120.782 120.570 -0.227 0.000 2.202 298 I HA -0.202 3.966 4.170 -0.005 0.000 0.242 298 I C 2.458 178.177 176.117 -0.663 0.000 1.091 298 I CA 0.986 61.972 61.300 -0.522 0.000 1.368 298 I CB -0.288 37.330 38.000 -0.637 0.000 1.058 298 I HN -0.036 nan 8.210 nan 0.000 0.410 299 A N 0.889 123.502 122.820 -0.346 0.000 1.978 299 A HA -0.281 4.036 4.320 -0.005 0.000 0.220 299 A C 2.032 179.630 177.584 0.022 0.000 1.170 299 A CA 2.410 54.397 52.037 -0.083 0.000 0.636 299 A CB -0.973 18.093 19.000 0.110 0.000 0.810 299 A HN 0.518 nan 8.150 nan 0.000 0.448 300 N N -1.612 117.103 118.700 0.024 0.000 2.120 300 N HA -0.218 4.519 4.740 -0.005 0.000 0.188 300 N C 1.625 177.216 175.510 0.135 0.000 1.024 300 N CA 1.858 54.987 53.050 0.132 0.000 0.852 300 N CB -0.432 38.173 38.487 0.196 0.000 1.003 300 N HN 0.544 nan 8.380 nan 0.000 0.424 301 Y N -0.005 120.253 120.300 -0.072 0.000 2.145 301 Y HA -0.161 4.384 4.550 -0.007 0.000 0.286 301 Y C 1.562 177.534 175.900 0.119 0.000 1.145 301 Y CA 1.552 59.623 58.100 -0.049 0.000 1.148 301 Y CB -0.593 37.748 38.460 -0.198 0.000 0.981 301 Y HN 0.021 nan 8.280 nan 0.000 0.507 302 F N -0.352 119.456 119.950 -0.236 0.000 2.161 302 F HA -0.254 4.276 4.527 0.006 0.000 0.300 302 F C 2.741 178.386 175.800 -0.258 0.000 1.089 302 F CA 0.923 58.618 58.000 -0.509 0.000 1.282 302 F CB -1.567 37.105 39.000 -0.546 0.000 1.010 302 F HN 0.194 nan 8.300 nan 0.000 0.485 303 C N -0.240 119.200 119.300 0.235 0.000 2.435 303 C HA -0.105 4.352 4.460 -0.005 0.000 0.279 303 C C 2.525 177.678 174.990 0.273 0.000 1.321 303 C CA 0.536 59.743 59.018 0.315 0.000 1.752 303 C CB -0.810 27.087 27.740 0.262 0.000 1.959 303 C HN 0.347 nan 8.230 nan 0.000 0.500 304 E N -0.152 120.166 120.200 0.197 0.000 2.409 304 E HA -0.131 4.216 4.350 -0.005 0.000 0.198 304 E C 1.458 178.046 176.600 -0.021 0.000 1.024 304 E CA 0.824 57.317 56.400 0.155 0.000 0.861 304 E CB -0.356 29.376 29.700 0.053 0.000 0.788 304 E HN 0.784 nan 8.360 nan 0.000 0.521 305 Y N 0.177 120.339 120.300 -0.231 0.000 2.384 305 Y HA -0.150 4.400 4.550 -0.001 0.000 0.289 305 Y C 2.149 177.908 175.900 -0.236 0.000 1.152 305 Y CA 0.737 58.678 58.100 -0.265 0.000 1.258 305 Y CB -0.073 38.175 38.460 -0.353 0.000 0.979 305 Y HN 0.045 nan 8.280 nan 0.000 0.549 306 I N -2.098 118.369 120.570 -0.171 0.000 2.852 306 I HA -0.134 4.033 4.170 -0.005 0.000 0.264 306 I C -0.541 175.299 176.117 -0.461 0.000 1.179 306 I CA 0.251 61.306 61.300 -0.410 0.000 1.480 306 I CB 0.095 37.649 38.000 -0.743 0.000 1.111 306 I HN -0.051 nan 8.210 nan 0.000 0.441 307 Y N 0.671 120.992 120.300 0.035 0.000 2.334 307 Y HA 0.425 4.974 4.550 -0.002 0.000 0.336 307 Y C -0.433 175.173 175.900 -0.490 0.000 0.960 307 Y CA -1.556 56.479 58.100 -0.108 0.000 1.164 307 Y CB 0.656 39.076 38.460 -0.067 0.000 1.155 307 Y HN -0.158 nan 8.280 nan 0.000 0.478 308 D N 2.236 122.531 120.400 -0.175 0.000 2.392 308 D HA 0.206 4.843 4.640 -0.005 0.000 0.228 308 D C -0.777 175.453 176.300 -0.117 0.000 1.074 308 D CA -0.578 53.303 54.000 -0.198 0.000 0.838 308 D CB 0.552 41.333 40.800 -0.032 0.000 1.067 308 D HN 0.419 nan 8.370 nan 0.000 0.511 309 Y N 1.331 121.744 120.300 0.187 0.000 2.583 309 Y HA 0.198 4.746 4.550 -0.003 0.000 0.294 309 Y C 0.942 176.936 175.900 0.157 0.000 1.170 309 Y CA -0.587 57.633 58.100 0.199 0.000 1.265 309 Y CB 0.014 38.503 38.460 0.049 0.000 1.119 309 Y HN 0.336 nan 8.280 nan 0.000 0.522 310 C N 0.634 120.055 119.300 0.203 0.000 2.541 310 C HA 0.506 4.963 4.460 -0.005 0.000 0.405 310 C C 0.733 175.807 174.990 0.140 0.000 1.345 310 C CA -0.554 58.554 59.018 0.150 0.000 1.677 310 C CB -1.594 26.202 27.740 0.092 0.000 2.361 310 C HN 0.369 nan 8.230 nan 0.000 0.583 311 S N 0.077 115.893 115.700 0.194 0.000 2.513 311 S HA 0.403 4.870 4.470 -0.005 0.000 0.299 311 S C 0.384 175.131 174.600 0.245 0.000 1.087 311 S CA -0.371 57.929 58.200 0.166 0.000 1.012 311 S CB 1.083 64.359 63.200 0.128 0.000 1.044 311 S HN 0.638 nan 8.310 nan 0.000 0.485 312 E N 1.723 122.044 120.200 0.202 0.000 2.498 312 E HA 0.120 4.467 4.350 -0.005 0.000 0.203 312 E C -0.326 176.504 176.600 0.383 0.000 1.013 312 E CA 0.003 56.565 56.400 0.269 0.000 0.927 312 E CB 0.455 30.240 29.700 0.141 0.000 1.012 312 E HN 0.621 nan 8.360 nan 0.000 0.482 313 K N 0.995 121.480 120.400 0.142 0.000 2.203 313 K HA 0.312 4.630 4.320 -0.005 0.000 0.251 313 K C -0.327 175.781 176.600 -0.821 0.000 0.944 313 K CA -1.123 55.066 56.287 -0.163 0.000 0.829 313 K CB 1.320 33.746 32.500 -0.123 0.000 1.125 313 K HN -0.266 nan 8.250 nan 0.000 0.430 314 Q N 2.633 121.657 119.800 -1.294 0.000 2.333 314 Q HA 0.018 4.355 4.340 -0.005 0.000 0.299 314 Q C -1.632 173.967 176.000 -0.669 0.000 1.067 314 Q CA -0.446 54.573 55.803 -1.307 0.000 0.943 314 Q CB 0.343 28.666 28.738 -0.692 0.000 1.233 314 Q HN 0.532 nan 8.270 nan 0.000 0.401 315 P HA -0.029 nan 4.420 nan 0.000 0.249 315 P C -1.058 175.983 177.300 -0.430 0.000 1.241 315 P CA 0.113 62.874 63.100 -0.565 0.000 0.781 315 P CB -0.046 31.330 31.700 -0.541 0.000 1.088 316 Y N -2.133 118.056 120.300 -0.185 0.000 4.234 316 Y HA -0.173 4.374 4.550 -0.005 0.000 0.239 316 Y C 0.064 176.096 175.900 0.220 0.000 1.197 316 Y CA 0.308 58.412 58.100 0.007 0.000 2.027 316 Y CB -3.088 35.404 38.460 0.052 0.000 1.619 316 Y HN 0.175 nan 8.280 nan 0.000 0.704 317 F N -2.000 118.047 119.950 0.162 0.000 2.690 317 F HA 0.750 5.274 4.527 -0.006 0.000 0.311 317 F C -1.243 174.684 175.800 0.212 0.000 1.111 317 F CA -2.063 56.089 58.000 0.252 0.000 1.003 317 F CB 1.227 40.477 39.000 0.418 0.000 1.283 317 F HN -0.179 nan 8.300 nan 0.000 0.442 318 K N 2.933 123.533 120.400 0.333 0.000 2.203 318 K HA 0.766 5.083 4.320 -0.005 0.000 0.251 318 K C -1.567 175.292 176.600 0.431 0.000 0.944 318 K CA -0.841 55.560 56.287 0.191 0.000 0.829 318 K CB 2.517 35.028 32.500 0.019 0.000 1.125 318 K HN 0.665 nan 8.250 nan 0.000 0.430 319 F N -1.109 119.007 119.950 0.276 0.000 2.565 319 F HA 0.618 5.141 4.527 -0.006 0.000 0.313 319 F C -1.027 174.854 175.800 0.136 0.000 1.091 319 F CA -1.043 57.118 58.000 0.269 0.000 0.915 319 F CB 1.682 41.013 39.000 0.552 0.000 1.208 319 F HN 0.205 nan 8.300 nan 0.000 0.453 320 K N 3.622 124.103 120.400 0.135 0.000 2.690 320 K HA 0.137 4.454 4.320 -0.005 0.000 0.243 320 K C -0.534 176.115 176.600 0.082 0.000 0.982 320 K CA -0.663 55.663 56.287 0.065 0.000 0.955 320 K CB 1.320 33.805 32.500 -0.024 0.000 1.185 320 K HN 0.854 nan 8.250 nan 0.000 0.467 321 Y N 2.344 122.662 120.300 0.030 0.000 2.207 321 Y HA -0.262 4.285 4.550 -0.005 0.000 0.287 321 Y C 1.219 177.086 175.900 -0.055 0.000 1.156 321 Y CA 1.985 60.015 58.100 -0.118 0.000 1.182 321 Y CB 0.440 38.823 38.460 -0.128 0.000 0.979 321 Y HN 0.605 nan 8.280 nan 0.000 0.521 322 E N -0.157 120.118 120.200 0.126 0.000 2.338 322 E HA -0.151 4.196 4.350 -0.005 0.000 0.197 322 E C 1.353 177.943 176.600 -0.017 0.000 1.007 322 E CA 1.207 57.643 56.400 0.060 0.000 0.849 322 E CB -0.224 29.515 29.700 0.064 0.000 0.774 322 E HN 0.479 nan 8.360 nan 0.000 0.506 323 D N -0.651 119.728 120.400 -0.036 0.000 2.347 323 D HA -0.087 4.551 4.640 -0.005 0.000 0.215 323 D C -0.168 176.092 176.300 -0.068 0.000 0.976 323 D CA 0.161 54.138 54.000 -0.038 0.000 0.884 323 D CB -0.251 40.532 40.800 -0.030 0.000 0.915 323 D HN 0.204 nan 8.370 nan 0.000 0.526 324 Y N 2.924 123.063 120.300 -0.268 0.000 2.895 324 Y HA -0.006 4.539 4.550 -0.008 0.000 0.334 324 Y C -1.891 173.766 175.900 -0.404 0.000 1.261 324 Y CA -1.713 56.171 58.100 -0.361 0.000 1.560 324 Y CB 0.236 38.415 38.460 -0.468 0.000 1.253 324 Y HN -0.038 nan 8.280 nan 0.000 0.582 325 P HA -0.023 nan 4.420 nan 0.000 0.265 325 P C -0.122 176.802 177.300 -0.627 0.000 1.193 325 P CA -0.199 62.330 63.100 -0.952 0.000 0.765 325 P CB 0.047 30.802 31.700 -1.577 0.000 0.823 326 C N 1.929 121.008 119.300 -0.368 0.000 2.758 326 C HA 0.112 4.569 4.460 -0.005 0.000 0.371 326 C C 2.111 176.944 174.990 -0.262 0.000 1.342 326 C CA -0.431 58.449 59.018 -0.231 0.000 2.257 326 C CB -0.709 26.945 27.740 -0.145 0.000 2.621 326 C HN 0.750 nan 8.230 nan 0.000 0.730 327 E N 0.014 120.112 120.200 -0.170 0.000 2.153 327 E HA -0.224 4.123 4.350 -0.005 0.000 0.194 327 E C 2.101 178.622 176.600 -0.132 0.000 0.988 327 E CA 1.758 58.066 56.400 -0.154 0.000 0.811 327 E CB -0.139 29.501 29.700 -0.100 0.000 0.746 327 E HN 0.908 nan 8.360 nan 0.000 0.466 328 E N 0.130 120.268 120.200 -0.103 0.000 2.047 328 E HA -0.199 4.148 4.350 -0.005 0.000 0.191 328 E C 2.256 178.815 176.600 -0.067 0.000 0.987 328 E CA 0.798 57.162 56.400 -0.061 0.000 0.799 328 E CB -0.077 29.599 29.700 -0.040 0.000 0.752 328 E HN 0.207 nan 8.360 nan 0.000 0.449 329 L N 1.451 122.604 121.223 -0.116 0.000 2.013 329 L HA -0.208 4.130 4.340 -0.005 0.000 0.212 329 L C 2.347 179.145 176.870 -0.120 0.000 1.073 329 L CA 1.837 56.610 54.840 -0.111 0.000 0.753 329 L CB -0.366 41.579 42.059 -0.190 0.000 0.890 329 L HN 0.026 nan 8.230 nan 0.000 0.432 330 R N -0.460 119.850 120.500 -0.317 0.000 2.096 330 R HA -0.184 4.154 4.340 -0.005 0.000 0.240 330 R C 2.276 178.606 176.300 0.050 0.000 1.139 330 R CA 1.988 57.871 56.100 -0.360 0.000 0.952 330 R CB -0.361 29.580 30.300 -0.598 0.000 0.854 330 R HN 0.385 nan 8.270 nan 0.000 0.436 331 K N 0.421 120.831 120.400 0.017 0.000 2.097 331 K HA -0.110 4.208 4.320 -0.005 0.000 0.206 331 K C 2.104 178.778 176.600 0.124 0.000 1.049 331 K CA 1.086 57.422 56.287 0.083 0.000 0.933 331 K CB -0.132 32.394 32.500 0.044 0.000 0.717 331 K HN 0.187 nan 8.250 nan 0.000 0.442 332 L N -0.053 121.236 121.223 0.109 0.000 2.046 332 L HA -0.173 4.165 4.340 -0.005 0.000 0.208 332 L C 2.390 179.362 176.870 0.170 0.000 1.077 332 L CA 1.154 56.062 54.840 0.114 0.000 0.747 332 L CB -0.486 41.627 42.059 0.091 0.000 0.896 332 L HN 0.095 nan 8.230 nan 0.000 0.432 333 F N 0.961 120.974 119.950 0.104 0.000 2.069 333 F HA -0.271 4.250 4.527 -0.010 0.000 0.298 333 F C 2.326 178.218 175.800 0.154 0.000 1.113 333 F CA 1.759 59.855 58.000 0.161 0.000 1.214 333 F CB -0.086 39.103 39.000 0.315 0.000 0.978 333 F HN -0.121 nan 8.300 nan 0.000 0.474 334 I N -0.638 120.207 120.570 0.458 0.000 2.394 334 I HA -0.264 3.904 4.170 -0.005 0.000 0.251 334 I C 2.313 178.556 176.117 0.210 0.000 1.136 334 I CA 1.104 62.607 61.300 0.337 0.000 1.425 334 I CB -0.523 37.651 38.000 0.289 0.000 1.079 334 I HN 0.108 nan 8.210 nan 0.000 0.425 335 S N 0.335 116.123 115.700 0.146 0.000 2.368 335 S HA -0.115 4.352 4.470 -0.005 0.000 0.224 335 S C 2.092 176.719 174.600 0.044 0.000 1.029 335 S CA 1.107 59.363 58.200 0.093 0.000 0.988 335 S CB -0.196 63.049 63.200 0.074 0.000 0.838 335 S HN 0.223 nan 8.310 nan 0.000 0.462 336 V N 0.747 120.660 119.914 -0.001 0.000 2.358 336 V HA -0.156 3.961 4.120 -0.005 0.000 0.246 336 V C 1.922 177.952 176.094 -0.107 0.000 1.047 336 V CA 1.679 63.936 62.300 -0.072 0.000 1.035 336 V CB -0.805 30.943 31.823 -0.126 0.000 0.658 336 V HN 0.543 nan 8.190 nan 0.000 0.452 337 Y N 0.840 120.982 120.300 -0.263 0.000 2.053 337 Y HA -0.271 4.276 4.550 -0.006 0.000 0.277 337 Y C 2.236 178.068 175.900 -0.112 0.000 1.159 337 Y CA 1.944 59.892 58.100 -0.253 0.000 1.125 337 Y CB -0.327 37.989 38.460 -0.240 0.000 0.969 337 Y HN 0.132 nan 8.280 nan 0.000 0.492 338 L N -0.750 120.506 121.223 0.055 0.000 2.083 338 L HA -0.230 4.107 4.340 -0.005 0.000 0.209 338 L C 2.514 179.337 176.870 -0.078 0.000 1.083 338 L CA 1.435 56.272 54.840 -0.004 0.000 0.752 338 L CB -0.704 41.432 42.059 0.128 0.000 0.899 338 L HN 0.174 nan 8.230 nan 0.000 0.433 339 S N -0.538 115.127 115.700 -0.057 0.000 2.400 339 S HA -0.276 4.192 4.470 -0.005 0.000 0.232 339 S C 1.855 176.393 174.600 -0.103 0.000 1.025 339 S CA 1.612 59.776 58.200 -0.060 0.000 0.993 339 S CB -0.187 62.987 63.200 -0.044 0.000 0.808 339 S HN 0.408 nan 8.310 nan 0.000 0.478 340 Q N 1.429 121.127 119.800 -0.170 0.000 2.062 340 Q HA -0.079 4.258 4.340 -0.005 0.000 0.196 340 Q C 2.270 178.140 176.000 -0.217 0.000 0.967 340 Q CA 2.257 57.942 55.803 -0.196 0.000 0.832 340 Q CB -0.868 27.722 28.738 -0.246 0.000 0.899 340 Q HN 0.619 nan 8.270 nan 0.000 0.442 341 T N -1.582 112.775 114.554 -0.328 0.000 2.857 341 T HA -0.041 4.307 4.350 -0.005 0.000 0.266 341 T C 1.697 176.317 174.700 -0.133 0.000 1.048 341 T CA 1.290 63.228 62.100 -0.270 0.000 1.139 341 T CB -0.249 68.383 68.868 -0.393 0.000 0.874 341 T HN 0.284 nan 8.240 nan 0.000 0.455 342 L N -0.286 120.874 121.223 -0.105 0.000 2.477 342 L HA 0.227 4.564 4.340 -0.005 0.000 0.220 342 L C 0.838 177.683 176.870 -0.042 0.000 1.106 342 L CA -0.019 54.793 54.840 -0.047 0.000 0.851 342 L CB -0.271 41.778 42.059 -0.017 0.000 0.994 342 L HN 0.179 nan 8.230 nan 0.000 0.462 343 Q N 1.174 120.940 119.800 -0.058 0.000 2.487 343 Q HA -0.198 4.140 4.340 -0.005 0.000 0.279 343 Q C -0.130 175.853 176.000 -0.028 0.000 1.228 343 Q CA 1.231 57.007 55.803 -0.045 0.000 0.873 343 Q CB -1.756 26.959 28.738 -0.038 0.000 1.260 343 Q HN 0.820 nan 8.270 nan 0.000 0.471 344 E N -2.000 118.186 120.200 -0.024 0.000 2.408 344 E HA 0.464 4.811 4.350 -0.005 0.000 0.275 344 E C -0.574 176.022 176.600 -0.006 0.000 0.935 344 E CA -0.957 55.436 56.400 -0.010 0.000 0.775 344 E CB 1.138 30.837 29.700 -0.001 0.000 1.277 344 E HN 0.100 nan 8.360 nan 0.000 0.455 345 Q N 1.893 121.693 119.800 -0.001 0.000 2.320 345 Q HA 0.142 4.479 4.340 -0.005 0.000 0.262 345 Q C -1.091 174.917 176.000 0.014 0.000 1.225 345 Q CA -0.036 55.769 55.803 0.004 0.000 0.916 345 Q CB 0.355 29.096 28.738 0.006 0.000 1.417 345 Q HN 0.370 nan 8.270 nan 0.000 0.462 346 V N 6.071 125.995 119.914 0.016 0.000 2.459 346 V HA 0.509 4.626 4.120 -0.005 0.000 0.295 346 V C 0.029 176.145 176.094 0.037 0.000 1.029 346 V CA -0.456 61.864 62.300 0.033 0.000 0.874 346 V CB 1.610 33.459 31.823 0.044 0.000 0.985 346 V HN 0.815 nan 8.190 nan 0.000 0.438 347 M N 4.793 124.420 119.600 0.045 0.000 2.619 347 M HA 0.435 4.912 4.480 -0.005 0.000 0.297 347 M C -2.100 174.236 176.300 0.059 0.000 1.229 347 M CA -1.731 53.596 55.300 0.046 0.000 0.860 347 M CB 2.589 35.210 32.600 0.034 0.000 1.741 347 M HN 0.209 nan 8.290 nan 0.000 0.462 348 P HA -0.137 nan 4.420 nan 0.000 0.219 348 P C 1.009 178.352 177.300 0.072 0.000 1.146 348 P CA 1.376 64.518 63.100 0.070 0.000 0.808 348 P CB -0.009 31.726 31.700 0.057 0.000 0.779 349 S N -2.636 113.097 115.700 0.056 0.000 2.562 349 S HA 0.001 4.468 4.470 -0.005 0.000 0.221 349 S C 0.906 175.535 174.600 0.049 0.000 0.975 349 S CA -0.007 58.221 58.200 0.047 0.000 0.918 349 S CB -0.783 62.435 63.200 0.031 0.000 0.772 349 S HN 0.197 nan 8.310 nan 0.000 0.531 350 Q N 0.848 120.685 119.800 0.063 0.000 2.299 350 Q HA 0.291 4.628 4.340 -0.005 0.000 0.246 350 Q C 0.835 176.891 176.000 0.094 0.000 0.935 350 Q CA -0.403 55.439 55.803 0.066 0.000 0.887 350 Q CB 0.756 29.533 28.738 0.065 0.000 1.223 350 Q HN 0.268 nan 8.270 nan 0.000 0.439 351 Q N 2.018 121.869 119.800 0.085 0.000 2.224 351 Q HA -0.122 4.215 4.340 -0.005 0.000 0.203 351 Q C 1.373 177.476 176.000 0.171 0.000 0.970 351 Q CA 1.271 57.144 55.803 0.117 0.000 0.865 351 Q CB -0.017 28.768 28.738 0.077 0.000 0.922 351 Q HN 0.837 nan 8.270 nan 0.000 0.445 352 I N -0.930 119.725 120.570 0.143 0.000 2.454 352 I HA -0.218 3.950 4.170 -0.005 0.000 0.254 352 I C 1.262 177.481 176.117 0.170 0.000 1.156 352 I CA 0.736 62.129 61.300 0.155 0.000 1.433 352 I CB 0.161 38.237 38.000 0.126 0.000 1.082 352 I HN 0.111 nan 8.210 nan 0.000 0.432 353 V N 0.527 120.537 119.914 0.161 0.000 2.346 353 V HA -0.257 3.860 4.120 -0.005 0.000 0.244 353 V C 2.459 178.650 176.094 0.162 0.000 1.037 353 V CA 1.951 64.345 62.300 0.156 0.000 1.029 353 V CB -1.030 30.874 31.823 0.135 0.000 0.663 353 V HN 0.535 nan 8.190 nan 0.000 0.454 354 H N 0.302 119.420 119.070 0.081 0.000 2.319 354 H HA -0.190 4.358 4.556 -0.013 0.000 0.297 354 H C 2.278 177.652 175.328 0.077 0.000 1.097 354 H CA 2.505 58.587 56.048 0.056 0.000 1.285 354 H CB -0.002 29.786 29.762 0.043 0.000 1.368 354 H HN 0.357 nan 8.280 nan 0.000 0.495 355 I N 0.320 121.039 120.570 0.248 0.000 2.202 355 I HA -0.291 3.876 4.170 -0.005 0.000 0.242 355 I C 3.052 179.326 176.117 0.263 0.000 1.091 355 I CA 1.295 62.779 61.300 0.306 0.000 1.368 355 I CB -0.273 37.955 38.000 0.381 0.000 1.058 355 I HN 0.297 nan 8.210 nan 0.000 0.410 356 M N 0.302 120.025 119.600 0.204 0.000 2.175 356 M HA -0.188 4.290 4.480 -0.005 0.000 0.264 356 M C 2.214 178.588 176.300 0.124 0.000 1.063 356 M CA 1.791 57.192 55.300 0.169 0.000 1.119 356 M CB -0.173 32.517 32.600 0.150 0.000 1.377 356 M HN 0.148 nan 8.290 nan 0.000 0.415 357 T N 1.757 116.361 114.554 0.083 0.000 2.720 357 T HA -0.183 4.164 4.350 -0.005 0.000 0.268 357 T C 1.655 176.366 174.700 0.018 0.000 1.037 357 T CA 1.933 64.065 62.100 0.053 0.000 1.144 357 T CB -0.339 68.525 68.868 -0.008 0.000 0.864 357 T HN 0.588 nan 8.240 nan 0.000 0.444 358 K N 1.468 121.827 120.400 -0.069 0.000 2.167 358 K HA 0.237 4.554 4.320 -0.005 0.000 0.203 358 K C 2.523 179.192 176.600 0.116 0.000 1.052 358 K CA 1.063 57.273 56.287 -0.128 0.000 0.956 358 K CB -0.304 31.889 32.500 -0.511 0.000 0.735 358 K HN 0.275 nan 8.250 nan 0.000 0.451 359 A N 1.888 124.882 122.820 0.290 0.000 1.898 359 A HA -0.039 4.278 4.320 -0.005 0.000 0.216 359 A C 2.370 180.070 177.584 0.195 0.000 1.181 359 A CA 1.279 53.517 52.037 0.335 0.000 0.620 359 A CB -0.673 18.501 19.000 0.290 0.000 0.819 359 A HN 0.124 nan 8.150 nan 0.000 0.442 360 V N 0.495 120.506 119.914 0.161 0.000 2.594 360 V HA -0.207 3.910 4.120 -0.005 0.000 0.253 360 V C 2.452 178.686 176.094 0.234 0.000 1.069 360 V CA 1.951 64.362 62.300 0.184 0.000 1.082 360 V CB -0.706 31.182 31.823 0.108 0.000 0.680 360 V HN 0.503 nan 8.190 nan 0.000 0.469 361 E N 0.014 120.320 120.200 0.177 0.000 2.118 361 E HA -0.171 4.176 4.350 -0.005 0.000 0.195 361 E C 2.321 178.981 176.600 0.100 0.000 0.992 361 E CA 1.147 57.627 56.400 0.134 0.000 0.804 361 E CB -0.396 29.337 29.700 0.054 0.000 0.741 361 E HN 0.487 nan 8.360 nan 0.000 0.458 362 V N 0.629 120.591 119.914 0.080 0.000 2.332 362 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 362 V C 1.950 178.002 176.094 -0.069 0.000 1.055 362 V CA 1.557 63.842 62.300 -0.026 0.000 1.038 362 V CB -0.596 31.157 31.823 -0.116 0.000 0.651 362 V HN 0.163 nan 8.190 nan 0.000 0.450 363 F N 1.054 121.011 119.950 0.012 0.000 2.641 363 F HA -0.118 4.405 4.527 -0.007 0.000 0.298 363 F C 2.508 178.322 175.800 0.023 0.000 1.146 363 F CA 1.311 59.310 58.000 -0.002 0.000 1.464 363 F CB -1.075 37.886 39.000 -0.065 0.000 1.101 363 F HN 0.322 nan 8.300 nan 0.000 0.585 364 T N -2.266 112.394 114.554 0.176 0.000 2.867 364 T HA -0.162 4.185 4.350 -0.005 0.000 0.268 364 T C 1.939 176.705 174.700 0.110 0.000 1.057 364 T CA 1.049 63.214 62.100 0.109 0.000 1.136 364 T CB -0.632 68.275 68.868 0.064 0.000 0.874 364 T HN 0.344 nan 8.240 nan 0.000 0.466 365 L N 0.158 121.496 121.223 0.193 0.000 2.156 365 L HA 0.047 4.385 4.340 -0.005 0.000 0.208 365 L C 2.710 179.787 176.870 0.345 0.000 1.095 365 L CA 0.590 55.655 54.840 0.375 0.000 0.770 365 L CB -0.653 41.606 42.059 0.333 0.000 0.914 365 L HN 0.184 nan 8.230 nan 0.000 0.439 366 I N -0.271 120.414 120.570 0.192 0.000 2.264 366 I HA -0.290 3.877 4.170 -0.005 0.000 0.248 366 I C 2.798 178.954 176.117 0.064 0.000 1.111 366 I CA 1.506 62.865 61.300 0.100 0.000 1.382 366 I CB -1.079 36.965 38.000 0.072 0.000 1.060 366 I HN 0.262 nan 8.210 nan 0.000 0.418 367 S N -0.091 115.660 115.700 0.085 0.000 2.355 367 S HA -0.183 4.284 4.470 -0.005 0.000 0.222 367 S C 2.089 176.807 174.600 0.197 0.000 1.031 367 S CA 1.068 59.327 58.200 0.098 0.000 0.993 367 S CB -0.280 62.979 63.200 0.097 0.000 0.859 367 S HN 0.421 nan 8.310 nan 0.000 0.453 368 H N 0.762 120.021 119.070 0.315 0.000 2.387 368 H HA 0.053 4.605 4.556 -0.006 0.000 0.299 368 H C 2.182 177.679 175.328 0.282 0.000 1.090 368 H CA 1.516 57.756 56.048 0.320 0.000 1.332 368 H CB -0.420 29.589 29.762 0.410 0.000 1.386 368 H HN 0.424 nan 8.280 nan 0.000 0.516 369 I N 0.182 120.964 120.570 0.353 0.000 2.333 369 I HA -0.187 3.980 4.170 -0.005 0.000 0.246 369 I C 2.240 178.506 176.117 0.249 0.000 1.106 369 I CA 0.918 62.375 61.300 0.261 0.000 1.411 369 I CB -0.145 37.870 38.000 0.025 0.000 1.082 369 I HN 0.172 nan 8.210 nan 0.000 0.420 370 T N -0.098 114.511 114.554 0.092 0.000 2.622 370 T HA -0.244 4.103 4.350 -0.005 0.000 0.266 370 T C 1.386 176.167 174.700 0.135 0.000 1.047 370 T CA 1.825 63.913 62.100 -0.019 0.000 1.159 370 T CB -0.526 68.092 68.868 -0.417 0.000 0.863 370 T HN 0.419 nan 8.240 nan 0.000 0.422 371 W N 1.061 122.507 121.300 0.243 0.000 2.519 371 W HA 0.177 4.833 4.660 -0.006 0.000 0.266 371 W C 2.578 179.258 176.519 0.268 0.000 1.253 371 W CA 0.067 57.547 57.345 0.225 0.000 1.274 371 W CB -0.543 28.952 29.460 0.058 0.000 1.114 371 W HN 0.344 nan 8.180 nan 0.000 0.596 372 G N 0.938 109.900 108.800 0.271 0.000 2.434 372 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.214 372 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.214 372 G C 1.406 176.406 174.900 0.166 0.000 1.202 372 G CA 1.048 46.048 45.100 -0.166 0.000 0.788 372 G HN 0.150 nan 8.290 nan 0.000 0.539 373 L N -1.110 120.396 121.223 0.471 0.000 2.042 373 L HA -0.077 4.260 4.340 -0.005 0.000 0.210 373 L C 2.633 179.706 176.870 0.338 0.000 1.076 373 L CA 1.463 56.589 54.840 0.477 0.000 0.749 373 L CB -0.493 41.843 42.059 0.461 0.000 0.893 373 L HN 0.488 nan 8.230 nan 0.000 0.432 374 W N 0.600 121.981 121.300 0.135 0.000 2.338 374 W HA -0.262 4.396 4.660 -0.003 0.000 0.304 374 W C 2.859 179.353 176.519 -0.041 0.000 1.212 374 W CA 1.831 59.062 57.345 -0.190 0.000 1.264 374 W CB -0.229 29.076 29.460 -0.258 0.000 1.142 374 W HN -0.036 nan 8.180 nan 0.000 0.512 375 S N 0.163 116.061 115.700 0.331 0.000 2.399 375 S HA -0.185 4.282 4.470 -0.005 0.000 0.231 375 S C 1.738 176.325 174.600 -0.022 0.000 1.022 375 S CA 1.726 60.047 58.200 0.202 0.000 0.983 375 S CB -0.443 63.094 63.200 0.561 0.000 0.803 375 S HN 0.361 nan 8.310 nan 0.000 0.480 376 I N 0.992 121.574 120.570 0.020 0.000 2.400 376 I HA 0.086 4.254 4.170 -0.005 0.000 0.248 376 I C 1.571 177.617 176.117 -0.118 0.000 1.109 376 I CA 0.246 61.550 61.300 0.007 0.000 1.425 376 I CB -0.634 37.458 38.000 0.153 0.000 1.094 376 I HN 0.246 nan 8.210 nan 0.000 0.425 387 V N 2.215 122.141 119.914 0.019 0.000 2.924 387 V HA 0.419 4.536 4.120 -0.005 0.000 0.300 387 V C -1.106 174.984 176.094 -0.008 0.000 1.227 387 V CA -0.616 61.687 62.300 0.004 0.000 0.954 387 V CB 2.172 34.016 31.823 0.035 0.000 1.055 387 V HN 0.850 nan 8.190 nan 0.000 0.429 388 E N 4.463 124.576 120.200 -0.145 0.000 2.081 388 E HA 0.299 4.646 4.350 -0.005 0.000 0.270 388 E C -1.128 175.347 176.600 -0.208 0.000 1.180 388 E CA 0.356 56.518 56.400 -0.396 0.000 0.926 388 E CB 0.590 29.789 29.700 -0.835 0.000 1.035 388 E HN 0.426 nan 8.360 nan 0.000 0.418 389 F N 2.032 121.853 119.950 -0.216 0.000 2.639 389 F HA 0.076 4.599 4.527 -0.005 0.000 0.320 389 F C -1.072 174.614 175.800 -0.190 0.000 1.128 389 F CA -0.989 56.875 58.000 -0.227 0.000 1.037 389 F CB 1.566 40.161 39.000 -0.674 0.000 1.288 389 F HN 0.053 nan 8.300 nan 0.000 0.463 390 D N 5.721 125.795 120.400 -0.544 0.000 2.517 390 D HA 0.138 4.775 4.640 -0.005 0.000 0.220 390 D C 0.942 177.064 176.300 -0.298 0.000 1.158 390 D CA 0.107 53.959 54.000 -0.246 0.000 0.992 390 D CB 0.002 40.740 40.800 -0.103 0.000 1.058 390 D HN 0.435 nan 8.370 nan 0.000 0.516 391 F N 0.665 120.653 119.950 0.063 0.000 2.216 391 F HA -0.160 4.364 4.527 -0.004 0.000 0.300 391 F C 2.524 178.407 175.800 0.138 0.000 1.085 391 F CA 0.923 59.049 58.000 0.210 0.000 1.326 391 F CB -0.370 38.724 39.000 0.156 0.000 1.027 391 F HN 0.245 nan 8.300 nan 0.000 0.497 392 T N -1.044 113.657 114.554 0.244 0.000 2.770 392 T HA -0.183 4.164 4.350 -0.005 0.000 0.263 392 T C 1.791 176.558 174.700 0.112 0.000 1.039 392 T CA 1.488 63.676 62.100 0.146 0.000 1.142 392 T CB -0.234 68.695 68.868 0.102 0.000 0.868 392 T HN 0.092 nan 8.240 nan 0.000 0.435 393 E N 0.462 120.736 120.200 0.123 0.000 2.150 393 E HA -0.109 4.238 4.350 -0.005 0.000 0.193 393 E C 1.764 178.499 176.600 0.224 0.000 0.985 393 E CA 0.937 57.424 56.400 0.145 0.000 0.814 393 E CB -0.427 29.350 29.700 0.128 0.000 0.752 393 E HN 0.619 nan 8.360 nan 0.000 0.466 394 Y N 0.118 120.465 120.300 0.079 0.000 2.242 394 Y HA -0.054 4.493 4.550 -0.005 0.000 0.291 394 Y C 2.001 177.782 175.900 -0.199 0.000 1.137 394 Y CA 1.614 59.586 58.100 -0.212 0.000 1.181 394 Y CB -0.611 37.612 38.460 -0.394 0.000 0.989 394 Y HN 0.105 nan 8.280 nan 0.000 0.527 395 A N 0.388 123.105 122.820 -0.172 0.000 1.873 395 A HA -0.232 4.085 4.320 -0.005 0.000 0.215 395 A C 2.061 179.271 177.584 -0.623 0.000 1.186 395 A CA 1.910 53.659 52.037 -0.480 0.000 0.616 395 A CB -1.074 17.769 19.000 -0.261 0.000 0.823 395 A HN 0.691 nan 8.150 nan 0.000 0.442 396 N N -0.760 117.804 118.700 -0.227 0.000 2.137 396 N HA -0.149 4.589 4.740 -0.005 0.000 0.190 396 N C 1.635 177.029 175.510 -0.193 0.000 1.017 396 N CA 1.800 54.804 53.050 -0.076 0.000 0.859 396 N CB -0.225 38.265 38.487 0.005 0.000 1.002 396 N HN 0.514 nan 8.380 nan 0.000 0.428 397 T N 0.939 115.288 114.554 -0.341 0.000 2.701 397 T HA -0.016 4.332 4.350 -0.005 0.000 0.263 397 T C 1.810 176.155 174.700 -0.592 0.000 1.040 397 T CA 0.753 62.516 62.100 -0.561 0.000 1.147 397 T CB -0.019 68.511 68.868 -0.563 0.000 0.865 397 T HN 0.156 nan 8.240 nan 0.000 0.426 398 R N 0.842 121.006 120.500 -0.560 0.000 2.091 398 R HA 0.003 4.340 4.340 -0.005 0.000 0.238 398 R C 2.163 178.456 176.300 -0.012 0.000 1.136 398 R CA 1.129 57.063 56.100 -0.277 0.000 0.959 398 R CB -1.238 28.847 30.300 -0.358 0.000 0.856 398 R HN 0.386 nan 8.270 nan 0.000 0.437 399 F N 1.180 121.096 119.950 -0.056 0.000 2.075 399 F HA -0.117 4.406 4.527 -0.005 0.000 0.297 399 F C 2.602 178.416 175.800 0.024 0.000 1.113 399 F CA 1.085 59.096 58.000 0.019 0.000 1.218 399 F CB -1.523 37.484 39.000 0.012 0.000 0.984 399 F HN 0.009 nan 8.300 nan 0.000 0.472 400 T N -1.112 113.503 114.554 0.102 0.000 2.624 400 T HA -0.284 4.063 4.350 -0.005 0.000 0.268 400 T C 1.729 176.441 174.700 0.020 0.000 1.041 400 T CA 2.200 64.296 62.100 -0.007 0.000 1.159 400 T CB -0.791 67.970 68.868 -0.178 0.000 0.863 400 T HN 0.442 nan 8.240 nan 0.000 0.434 401 H N -1.267 117.760 119.070 -0.072 0.000 2.457 401 H HA -0.035 4.519 4.556 -0.002 0.000 0.294 401 H C 2.098 177.305 175.328 -0.202 0.000 1.064 401 H CA 1.135 57.076 56.048 -0.178 0.000 1.330 401 H CB -0.109 29.452 29.762 -0.335 0.000 1.395 401 H HN 0.436 nan 8.280 nan 0.000 0.541 402 Y N 1.083 121.348 120.300 -0.058 0.000 2.114 402 Y HA -0.260 4.288 4.550 -0.003 0.000 0.284 402 Y C 2.019 177.973 175.900 0.090 0.000 1.143 402 Y CA 0.990 59.155 58.100 0.109 0.000 1.135 402 Y CB -0.369 38.215 38.460 0.206 0.000 0.980 402 Y HN 0.032 nan 8.280 nan 0.000 0.499 403 L N 1.026 122.331 121.223 0.137 0.000 1.989 403 L HA -0.280 4.057 4.340 -0.005 0.000 0.211 403 L C 2.695 179.516 176.870 -0.083 0.000 1.071 403 L CA 2.249 57.096 54.840 0.012 0.000 0.749 403 L CB -1.664 40.453 42.059 0.097 0.000 0.890 403 L HN 0.454 nan 8.230 nan 0.000 0.431 404 Q N -0.642 119.128 119.800 -0.049 0.000 2.030 404 Q HA -0.289 4.048 4.340 -0.005 0.000 0.204 404 Q C 2.264 178.226 176.000 -0.062 0.000 0.986 404 Q CA 2.014 57.758 55.803 -0.099 0.000 0.843 404 Q CB 0.001 28.609 28.738 -0.215 0.000 0.904 404 Q HN 0.191 nan 8.270 nan 0.000 0.420 405 K N 0.990 121.396 120.400 0.010 0.000 2.063 405 K HA -0.187 4.131 4.320 -0.005 0.000 0.208 405 K C 1.910 178.459 176.600 -0.086 0.000 1.048 405 K CA 1.818 58.123 56.287 0.030 0.000 0.928 405 K CB -0.178 32.372 32.500 0.082 0.000 0.713 405 K HN 0.133 nan 8.250 nan 0.000 0.442 406 K N 0.436 120.709 120.400 -0.211 0.000 2.097 406 K HA -0.148 4.169 4.320 -0.005 0.000 0.206 406 K C 1.786 178.314 176.600 -0.121 0.000 1.049 406 K CA 1.530 57.678 56.287 -0.231 0.000 0.933 406 K CB -0.009 32.243 32.500 -0.414 0.000 0.717 406 K HN 0.051 nan 8.250 nan 0.000 0.442 407 K N 0.406 120.747 120.400 -0.099 0.000 2.097 407 K HA -0.141 4.176 4.320 -0.005 0.000 0.206 407 K C 1.967 178.538 176.600 -0.048 0.000 1.049 407 K CA 1.572 57.822 56.287 -0.062 0.000 0.933 407 K CB 0.038 32.505 32.500 -0.056 0.000 0.717 407 K HN 0.325 nan 8.250 nan 0.000 0.442 408 E N 0.866 121.039 120.200 -0.044 0.000 2.046 408 E HA -0.131 4.216 4.350 -0.005 0.000 0.190 408 E C 2.133 178.708 176.600 -0.042 0.000 0.982 408 E CA 0.786 57.168 56.400 -0.031 0.000 0.800 408 E CB -0.107 29.591 29.700 -0.002 0.000 0.756 408 E HN 0.223 nan 8.360 nan 0.000 0.449 409 L N 0.884 122.077 121.223 -0.049 0.000 2.079 409 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 409 L C 2.500 179.352 176.870 -0.030 0.000 1.081 409 L CA 1.021 55.834 54.840 -0.044 0.000 0.752 409 L CB -0.531 41.506 42.059 -0.036 0.000 0.896 409 L HN 0.166 nan 8.230 nan 0.000 0.433 410 I N -0.011 120.543 120.570 -0.027 0.000 2.133 410 I HA -0.306 3.861 4.170 -0.005 0.000 0.238 410 I C 2.500 178.606 176.117 -0.017 0.000 1.074 410 I CA 1.677 62.968 61.300 -0.013 0.000 1.342 410 I CB -0.517 37.474 38.000 -0.015 0.000 1.053 410 I HN 0.393 nan 8.210 nan 0.000 0.404 411 D N 0.818 121.203 120.400 -0.025 0.000 2.265 411 D HA -0.242 4.395 4.640 -0.005 0.000 0.208 411 D C 1.837 178.117 176.300 -0.033 0.000 0.977 411 D CA 1.386 55.371 54.000 -0.025 0.000 0.871 411 D CB 0.036 40.821 40.800 -0.025 0.000 0.925 411 D HN 0.491 nan 8.370 nan 0.000 0.485 412 Q N -0.895 118.877 119.800 -0.046 0.000 2.425 412 Q HA 0.182 4.519 4.340 -0.005 0.000 0.204 412 Q C 1.312 177.256 176.000 -0.094 0.000 0.933 412 Q CA 0.529 56.289 55.803 -0.070 0.000 0.939 412 Q CB 0.580 29.267 28.738 -0.085 0.000 1.044 412 Q HN 0.447 nan 8.270 nan 0.000 0.513 413 G N 0.864 109.626 108.800 -0.063 0.000 2.159 413 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.256 413 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.256 413 G C 0.707 175.552 174.900 -0.091 0.000 0.977 413 G CA 0.392 45.459 45.100 -0.054 0.000 0.652 413 G HN 0.387 nan 8.290 nan 0.000 0.531 414 I N -0.278 120.230 120.570 -0.102 0.000 2.353 414 I HA 0.135 4.303 4.170 -0.005 0.000 0.248 414 I C 1.434 177.692 176.117 0.235 0.000 1.119 414 I CA 0.923 62.187 61.300 -0.060 0.000 1.417 414 I CB -0.087 37.874 38.000 -0.065 0.000 1.078 414 I HN 0.124 nan 8.210 nan 0.000 0.421 415 L N 2.310 123.608 121.223 0.125 0.000 2.322 415 L HA 0.389 4.727 4.340 -0.005 0.000 0.279 415 L C -2.270 174.664 176.870 0.108 0.000 1.036 415 L CA -1.858 53.056 54.840 0.123 0.000 0.807 415 L CB 1.324 43.416 42.059 0.055 0.000 1.226 415 L HN -0.143 nan 8.230 nan 0.000 0.433 416 P HA 0.130 nan 4.420 nan 0.000 0.279 416 P C 0.583 177.934 177.300 0.086 0.000 1.252 416 P CA -0.669 62.480 63.100 0.082 0.000 0.811 416 P CB 1.396 33.124 31.700 0.047 0.000 1.035 417 L N 1.861 123.071 121.223 -0.021 0.000 2.013 417 L HA -0.215 4.122 4.340 -0.005 0.000 0.212 417 L C 1.959 178.529 176.870 -0.500 0.000 1.073 417 L CA 2.458 57.115 54.840 -0.306 0.000 0.753 417 L CB -1.995 39.866 42.059 -0.331 0.000 0.890 417 L HN 0.560 nan 8.230 nan 0.000 0.432 418 N N -0.602 117.987 118.700 -0.184 0.000 2.635 418 N HA -0.147 4.590 4.740 -0.005 0.000 0.191 418 N C 1.432 176.946 175.510 0.006 0.000 1.155 418 N CA 1.047 54.098 53.050 0.001 0.000 0.927 418 N CB -0.687 37.885 38.487 0.141 0.000 0.976 418 N HN 0.401 nan 8.380 nan 0.000 0.448 419 S N -1.905 113.790 115.700 -0.008 0.000 2.575 419 S HA 0.116 4.583 4.470 -0.005 0.000 0.215 419 S C 1.032 175.744 174.600 0.187 0.000 0.966 419 S CA -0.113 58.148 58.200 0.102 0.000 0.911 419 S CB -0.800 62.486 63.200 0.142 0.000 0.780 419 S HN 0.702 nan 8.310 nan 0.000 0.514 420 W N -0.680 120.585 121.300 -0.057 0.000 4.423 420 W HA 0.301 4.965 4.660 0.005 0.000 0.172 420 W C 0.831 177.274 176.519 -0.127 0.000 1.081 420 W CA 0.044 57.357 57.345 -0.053 0.000 1.641 420 W CB -0.623 28.818 29.460 -0.031 0.000 0.580 420 W HN 0.204 nan 8.180 nan 0.000 0.989 421 L N 2.156 122.530 121.223 -1.415 0.000 2.089 421 L HA -0.113 4.224 4.340 -0.005 0.000 0.213 421 L C 1.793 178.111 176.870 -0.921 0.000 1.079 421 L CA 2.360 56.244 54.840 -1.594 0.000 0.758 421 L CB -1.055 39.794 42.059 -2.016 0.000 0.891 421 L HN -0.029 nan 8.230 nan 0.000 0.433 422 F N -0.686 119.017 119.950 -0.412 0.000 2.693 422 F HA 0.308 4.834 4.527 -0.002 0.000 0.303 422 F C 1.435 177.218 175.800 -0.028 0.000 1.097 422 F CA 0.193 58.023 58.000 -0.284 0.000 1.330 422 F CB -1.782 37.013 39.000 -0.341 0.000 1.067 422 F HN 0.196 nan 8.300 nan 0.000 0.565 423 N N 0.000 118.773 118.700 0.121 0.000 1.763 423 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 423 N CA 0.000 53.141 53.050 0.152 0.000 0.885 423 N CB 0.000 38.574 38.487 0.145 0.000 1.341 423 N HN 0.000 nan 8.380 nan 0.000 0.667