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_A DATA FIRST_RESID 50 DATA SEQUENCE DTEIIIGICR KNIPGWKEIN ESYIEVKQIF SGLTNQLFVV SIVNEXXXXX DATA SEQUENCE LKHPRILFRI YGKHVXKFYD SKVELDVFRY LSNINIAPNI IADFPEGRIE DATA SEQUENCE EFIDGEPLTT KQLQLTHICV EVAKNMGSLH IINSKRADFP SRFDKEPILF DATA SEQUENCE KRIYLWREEA KIQVSKNNXX IDKELYSKIL EEIDQLEELI MGGEKFSMER DATA SEQUENCE ALELKLYSPA FSLVFAHNDL QENNLLQTQN NIRMIDYEYS AINFAGADIA DATA SEQUENCE NYFCEYIYDY CSEKQPYFKF KYEDYPCEEL RKLFISVYLS QTLQEQVMPS DATA SEQUENCE QQIVHIMTKA VEVFTLISHI TWGLWSIAXX XXXXXXXVEF 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 0.000 176.189 176.300 -0.186 0.000 2.045 50 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 50 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 51 T N 1.975 116.436 114.554 -0.155 0.000 2.607 51 T HA -0.212 4.141 4.350 0.005 0.000 0.267 51 T C 1.730 176.321 174.700 -0.182 0.000 1.049 51 T CA 1.870 63.858 62.100 -0.187 0.000 1.162 51 T CB -0.159 68.645 68.868 -0.106 0.000 0.863 51 T HN 0.654 nan 8.240 nan 0.000 0.424 52 E N 1.435 121.562 120.200 -0.122 0.000 2.114 52 E HA -0.170 4.182 4.350 0.005 0.000 0.199 52 E C 2.247 178.776 176.600 -0.119 0.000 1.008 52 E CA 1.314 57.654 56.400 -0.099 0.000 0.810 52 E CB -0.800 28.859 29.700 -0.069 0.000 0.739 52 E HN 0.526 nan 8.360 nan 0.000 0.456 53 I N 1.051 121.536 120.570 -0.143 0.000 2.315 53 I HA -0.208 3.965 4.170 0.005 0.000 0.248 53 I C 2.695 178.683 176.117 -0.216 0.000 1.117 53 I CA 0.923 62.136 61.300 -0.144 0.000 1.404 53 I CB -0.288 37.638 38.000 -0.123 0.000 1.071 53 I HN 0.012 nan 8.210 nan 0.000 0.419 54 I N 0.752 121.097 120.570 -0.376 0.000 2.315 54 I HA -0.275 3.898 4.170 0.005 0.000 0.248 54 I C 2.428 178.325 176.117 -0.367 0.000 1.117 54 I CA 1.561 62.464 61.300 -0.663 0.000 1.404 54 I CB -0.222 37.169 38.000 -1.015 0.000 1.071 54 I HN 0.164 nan 8.210 nan 0.000 0.419 55 I N 0.643 121.090 120.570 -0.206 0.000 2.439 55 I HA -0.145 4.028 4.170 0.005 0.000 0.251 55 I C 2.652 178.772 176.117 0.005 0.000 1.139 55 I CA 1.286 62.557 61.300 -0.047 0.000 1.438 55 I CB -0.806 37.176 38.000 -0.029 0.000 1.085 55 I HN 0.245 nan 8.210 nan 0.000 0.427 56 G N 1.537 110.314 108.800 -0.038 0.000 2.421 56 G HA2 -0.185 3.777 3.960 0.005 0.000 0.216 56 G HA3 -0.185 3.777 3.960 0.005 0.000 0.216 56 G C 1.681 176.578 174.900 -0.005 0.000 1.171 56 G CA 0.516 45.607 45.100 -0.015 0.000 0.775 56 G HN 0.297 nan 8.290 nan 0.000 0.543 57 I N 0.313 120.870 120.570 -0.023 0.000 2.361 57 I HA -0.192 3.981 4.170 0.005 0.000 0.251 57 I C 2.732 178.880 176.117 0.052 0.000 1.133 57 I CA 0.495 61.794 61.300 -0.001 0.000 1.413 57 I CB -0.276 37.758 38.000 0.056 0.000 1.073 57 I HN 0.206 nan 8.210 nan 0.000 0.424 58 C N 0.545 119.894 119.300 0.081 0.000 2.476 58 C HA -0.070 4.393 4.460 0.005 0.000 0.278 58 C C 2.903 177.952 174.990 0.099 0.000 1.274 58 C CA 0.534 59.583 59.018 0.051 0.000 1.713 58 C CB -1.041 26.760 27.740 0.102 0.000 2.039 58 C HN 0.424 nan 8.230 nan 0.000 0.484 59 R N 1.015 121.647 120.500 0.220 0.000 2.096 59 R HA -0.144 4.199 4.340 0.005 0.000 0.235 59 R C 2.217 178.610 176.300 0.155 0.000 1.127 59 R CA 1.267 57.529 56.100 0.270 0.000 0.968 59 R CB -0.281 30.136 30.300 0.195 0.000 0.861 59 R HN 0.543 nan 8.270 nan 0.000 0.440 60 K N 0.055 120.502 120.400 0.079 0.000 2.228 60 K HA -0.015 4.308 4.320 0.005 0.000 0.202 60 K C 1.111 177.724 176.600 0.022 0.000 1.051 60 K CA 0.980 57.292 56.287 0.041 0.000 0.960 60 K CB 0.304 32.809 32.500 0.009 0.000 0.743 60 K HN 0.153 nan 8.250 nan 0.000 0.458 61 N N -0.102 118.599 118.700 0.001 0.000 2.317 61 N HA 0.116 4.859 4.740 0.005 0.000 0.199 61 N C -0.107 175.365 175.510 -0.063 0.000 1.145 61 N CA 0.070 53.105 53.050 -0.025 0.000 0.882 61 N CB 0.926 39.394 38.487 -0.031 0.000 1.113 61 N HN 0.063 nan 8.380 nan 0.000 0.486 62 I N 3.602 124.094 120.570 -0.131 0.000 2.337 62 I HA 0.208 4.381 4.170 0.005 0.000 0.291 62 I C -2.277 173.813 176.117 -0.046 0.000 1.046 62 I CA -1.748 59.391 61.300 -0.268 0.000 1.324 62 I CB 0.865 38.339 38.000 -0.876 0.000 1.409 62 I HN -0.337 nan 8.210 nan 0.000 0.494 63 P HA -0.046 nan 4.420 nan 0.000 0.260 63 P C 0.937 178.389 177.300 0.253 0.000 1.172 63 P CA 0.946 64.127 63.100 0.135 0.000 0.760 63 P CB 0.489 32.273 31.700 0.140 0.000 0.773 64 G N 1.872 110.814 108.800 0.237 0.000 2.225 64 G HA2 -0.262 3.700 3.960 0.005 0.000 0.254 64 G HA3 -0.262 3.700 3.960 0.005 0.000 0.254 64 G C 0.623 175.719 174.900 0.326 0.000 0.988 64 G CA -0.179 45.075 45.100 0.257 0.000 0.625 64 G HN 0.423 nan 8.290 nan 0.000 0.527 65 W N 1.067 122.399 121.300 0.052 0.000 3.003 65 W HA 0.395 5.058 4.660 0.004 0.000 0.257 65 W C 2.152 178.693 176.519 0.037 0.000 1.308 65 W CA 0.614 57.988 57.345 0.048 0.000 1.529 65 W CB -0.046 29.449 29.460 0.059 0.000 1.115 65 W HN 0.102 nan 8.180 nan 0.000 0.659 66 K N 0.718 121.258 120.400 0.234 0.000 2.059 66 K HA -0.195 4.128 4.320 0.005 0.000 0.212 66 K C 1.235 177.893 176.600 0.097 0.000 1.050 66 K CA 1.504 57.876 56.287 0.140 0.000 0.927 66 K CB -0.170 32.390 32.500 0.100 0.000 0.714 66 K HN 0.127 nan 8.250 nan 0.000 0.447 67 E N 0.099 120.343 120.200 0.073 0.000 2.474 67 E HA 0.136 4.488 4.350 0.005 0.000 0.195 67 E C 0.293 176.910 176.600 0.028 0.000 1.039 67 E CA -0.138 56.288 56.400 0.043 0.000 0.881 67 E CB 0.266 29.983 29.700 0.029 0.000 0.970 67 E HN 0.302 nan 8.360 nan 0.000 0.486 68 I N 2.389 122.968 120.570 0.015 0.000 2.533 68 I HA -0.036 4.137 4.170 0.005 0.000 0.284 68 I C 1.106 177.255 176.117 0.054 0.000 1.109 68 I CA -0.048 61.240 61.300 -0.020 0.000 1.412 68 I CB 0.155 38.058 38.000 -0.161 0.000 1.396 68 I HN -0.097 nan 8.210 nan 0.000 0.543 69 N N 5.080 123.871 118.700 0.152 0.000 2.454 69 N HA -0.062 4.680 4.740 0.005 0.000 0.254 69 N C 0.745 176.292 175.510 0.061 0.000 1.228 69 N CA -0.167 52.962 53.050 0.131 0.000 0.900 69 N CB 0.930 39.521 38.487 0.173 0.000 1.089 69 N HN 0.519 nan 8.380 nan 0.000 0.449 70 E N 0.774 120.967 120.200 -0.012 0.000 2.209 70 E HA -0.185 4.168 4.350 0.005 0.000 0.196 70 E C 1.716 178.257 176.600 -0.099 0.000 0.993 70 E CA 1.391 57.768 56.400 -0.038 0.000 0.819 70 E CB -0.061 29.615 29.700 -0.040 0.000 0.745 70 E HN 0.702 nan 8.360 nan 0.000 0.477 71 S N -0.485 115.087 115.700 -0.212 0.000 2.555 71 S HA -0.111 4.361 4.470 0.005 0.000 0.230 71 S C 1.089 175.447 174.600 -0.403 0.000 0.978 71 S CA 0.413 58.414 58.200 -0.332 0.000 0.934 71 S CB -0.240 62.691 63.200 -0.449 0.000 0.766 71 S HN 0.276 nan 8.310 nan 0.000 0.533 72 Y N 1.101 121.349 120.300 -0.086 0.000 2.458 72 Y HA 0.520 5.073 4.550 0.005 0.000 0.256 72 Y C 0.477 176.292 175.900 -0.142 0.000 1.159 72 Y CA -1.051 56.981 58.100 -0.113 0.000 1.261 72 Y CB 0.019 38.395 38.460 -0.139 0.000 1.119 72 Y HN 0.270 nan 8.280 nan 0.000 0.524 73 I N 1.448 122.006 120.570 -0.019 0.000 2.377 73 I HA 0.280 4.453 4.170 0.005 0.000 0.293 73 I C -0.399 175.709 176.117 -0.015 0.000 0.987 73 I CA -0.931 60.345 61.300 -0.040 0.000 1.185 73 I CB 1.677 39.666 38.000 -0.019 0.000 1.341 73 I HN 0.084 nan 8.210 nan 0.000 0.455 74 E N 6.076 126.278 120.200 0.003 0.000 2.176 74 E HA 0.581 4.934 4.350 0.005 0.000 0.267 74 E C -1.678 174.939 176.600 0.027 0.000 0.893 74 E CA -0.796 55.608 56.400 0.007 0.000 0.761 74 E CB 2.143 31.846 29.700 0.006 0.000 1.133 74 E HN 0.299 nan 8.360 nan 0.000 0.409 75 V N 4.530 124.454 119.914 0.017 0.000 2.347 75 V HA 0.308 4.430 4.120 0.005 0.000 0.280 75 V C -0.356 175.795 176.094 0.095 0.000 1.021 75 V CA -0.631 61.690 62.300 0.035 0.000 0.847 75 V CB 0.752 32.533 31.823 -0.070 0.000 0.990 75 V HN 0.769 nan 8.190 nan 0.000 0.444 76 K N 4.465 124.942 120.400 0.128 0.000 2.502 76 K HA 0.571 4.894 4.320 0.005 0.000 0.254 76 K C -0.608 176.047 176.600 0.092 0.000 0.947 76 K CA -0.705 55.654 56.287 0.120 0.000 0.834 76 K CB 2.193 34.733 32.500 0.067 0.000 1.112 76 K HN 0.574 nan 8.250 nan 0.000 0.427 77 Q N 4.518 124.334 119.800 0.026 0.000 2.332 77 Q HA 0.224 4.567 4.340 0.005 0.000 0.263 77 Q C -0.263 175.374 176.000 -0.606 0.000 0.979 77 Q CA -0.562 54.943 55.803 -0.497 0.000 0.885 77 Q CB 0.667 28.975 28.738 -0.716 0.000 1.218 77 Q HN 0.789 nan 8.270 nan 0.000 0.405 78 I N -0.065 120.093 120.570 -0.687 0.000 2.525 78 I HA 0.375 4.548 4.170 0.005 0.000 0.301 78 I C -0.836 174.855 176.117 -0.709 0.000 0.992 78 I CA -0.824 60.199 61.300 -0.462 0.000 1.162 78 I CB 1.173 39.082 38.000 -0.151 0.000 1.332 78 I HN 0.641 nan 8.210 nan 0.000 0.458 79 F N 1.879 121.787 119.950 -0.069 0.000 2.724 79 F HA 0.199 4.729 4.527 0.004 0.000 0.310 79 F C 2.210 177.981 175.800 -0.049 0.000 1.107 79 F CA -0.154 57.804 58.000 -0.070 0.000 1.218 79 F CB 0.457 39.422 39.000 -0.059 0.000 1.042 79 F HN 0.678 nan 8.300 nan 0.000 0.540 80 S N 0.254 115.998 115.700 0.075 0.000 2.442 80 S HA 0.015 4.487 4.470 0.005 0.000 0.236 80 S C 1.580 176.184 174.600 0.007 0.000 1.007 80 S CA 0.877 59.103 58.200 0.043 0.000 0.965 80 S CB -0.602 62.618 63.200 0.033 0.000 0.773 80 S HN 0.350 nan 8.310 nan 0.000 0.504 81 G N 0.356 109.148 108.800 -0.013 0.000 2.631 81 G HA2 0.416 4.379 3.960 0.005 0.000 0.271 81 G HA3 0.416 4.379 3.960 0.005 0.000 0.271 81 G C 0.232 175.121 174.900 -0.018 0.000 1.302 81 G CA -0.166 44.918 45.100 -0.027 0.000 1.002 81 G HN 0.397 nan 8.290 nan 0.000 0.519 82 L N -2.636 118.569 121.223 -0.030 0.000 3.076 82 L HA 0.318 4.661 4.340 0.005 0.000 0.271 82 L C 2.010 178.813 176.870 -0.111 0.000 1.152 82 L CA 1.023 55.837 54.840 -0.043 0.000 0.996 82 L CB 0.735 42.790 42.059 -0.006 0.000 1.453 82 L HN 0.630 nan 8.230 nan 0.000 0.571 83 T N -1.525 112.960 114.554 -0.115 0.000 3.250 83 T HA 0.307 4.660 4.350 0.005 0.000 0.265 83 T C 0.491 175.145 174.700 -0.077 0.000 0.973 83 T CA -0.232 61.769 62.100 -0.166 0.000 1.040 83 T CB 0.452 69.162 68.868 -0.263 0.000 1.167 83 T HN 0.010 nan 8.240 nan 0.000 0.471 84 N N 2.025 120.701 118.700 -0.040 0.000 2.476 84 N HA 0.369 5.112 4.740 0.005 0.000 0.276 84 N C -0.628 174.851 175.510 -0.052 0.000 1.204 84 N CA -0.348 52.698 53.050 -0.007 0.000 0.974 84 N CB 0.773 39.279 38.487 0.032 0.000 1.204 84 N HN 0.306 nan 8.380 nan 0.000 0.543 85 Q N 0.959 120.740 119.800 -0.031 0.000 2.360 85 Q HA 0.425 4.767 4.340 0.005 0.000 0.254 85 Q C -0.594 175.293 176.000 -0.188 0.000 0.975 85 Q CA -0.143 55.584 55.803 -0.127 0.000 0.912 85 Q CB 0.973 29.750 28.738 0.065 0.000 1.212 85 Q HN 0.281 nan 8.270 nan 0.000 0.452 86 L N 3.332 124.294 121.223 -0.435 0.000 2.317 86 L HA 0.612 4.955 4.340 0.005 0.000 0.281 86 L C -0.717 175.802 176.870 -0.585 0.000 1.024 86 L CA -0.679 53.987 54.840 -0.290 0.000 0.810 86 L CB 0.774 42.732 42.059 -0.168 0.000 1.240 86 L HN 0.512 nan 8.230 nan 0.000 0.427 87 F N 1.043 121.020 119.950 0.044 0.000 2.556 87 F HA 0.458 4.987 4.527 0.005 0.000 0.314 87 F C -0.190 175.649 175.800 0.065 0.000 1.106 87 F CA -0.955 57.058 58.000 0.022 0.000 0.911 87 F CB 2.149 41.160 39.000 0.017 0.000 1.190 87 F HN -0.049 nan 8.300 nan 0.000 0.448 88 V N 4.070 124.082 119.914 0.164 0.000 2.304 88 V HA 0.317 4.439 4.120 0.005 0.000 0.269 88 V C -0.378 175.739 176.094 0.038 0.000 1.036 88 V CA -0.710 61.608 62.300 0.029 0.000 0.840 88 V CB 0.895 32.630 31.823 -0.146 0.000 1.036 88 V HN 0.514 nan 8.190 nan 0.000 0.466 89 V N 4.555 124.531 119.914 0.102 0.000 2.364 89 V HA 0.476 4.599 4.120 0.005 0.000 0.272 89 V C 0.355 176.584 176.094 0.224 0.000 1.036 89 V CA 0.098 62.498 62.300 0.167 0.000 0.880 89 V CB 1.313 33.280 31.823 0.240 0.000 0.991 89 V HN 0.882 nan 8.190 nan 0.000 0.460 90 S N 5.256 121.037 115.700 0.135 0.000 2.542 90 S HA 0.639 5.112 4.470 0.005 0.000 0.293 90 S C -0.540 174.054 174.600 -0.009 0.000 1.089 90 S CA -0.613 57.637 58.200 0.084 0.000 0.961 90 S CB 1.837 65.031 63.200 -0.011 0.000 1.062 90 S HN 0.460 nan 8.310 nan 0.000 0.483 91 I N 3.756 124.267 120.570 -0.097 0.000 2.281 91 I HA 0.101 4.274 4.170 0.005 0.000 0.293 91 I C 1.369 177.440 176.117 -0.077 0.000 1.085 91 I CA -0.300 60.881 61.300 -0.197 0.000 1.257 91 I CB 0.356 38.138 38.000 -0.364 0.000 1.430 91 I HN 0.614 nan 8.210 nan 0.000 0.489 92 V N 2.859 122.763 119.914 -0.018 0.000 3.444 92 V HA 0.006 4.129 4.120 0.005 0.000 0.271 92 V C 0.876 176.987 176.094 0.028 0.000 1.188 92 V CA 0.261 62.570 62.300 0.015 0.000 1.168 92 V CB -1.249 30.593 31.823 0.031 0.000 0.810 92 V HN 0.797 nan 8.190 nan 0.000 0.500 93 N N 1.009 119.710 118.700 0.001 0.000 2.426 93 N HA 0.207 4.950 4.740 0.005 0.000 0.275 93 N C 0.170 175.619 175.510 -0.101 0.000 1.019 93 N CA -0.566 52.446 53.050 -0.063 0.000 0.941 93 N CB 1.018 39.349 38.487 -0.260 0.000 1.123 93 N HN 0.539 nan 8.380 nan 0.000 0.486 101 K N 0.794 121.189 120.400 -0.008 0.000 2.097 101 K HA 0.009 4.332 4.320 0.005 0.000 0.205 101 K C 0.148 176.582 176.600 -0.277 0.000 1.050 101 K CA 1.349 57.516 56.287 -0.201 0.000 0.938 101 K CB 0.118 32.401 32.500 -0.363 0.000 0.718 101 K HN 0.647 nan 8.250 nan 0.000 0.442 102 H N 0.140 119.342 119.070 0.220 0.000 2.340 102 H HA 0.172 4.731 4.556 0.004 0.000 0.233 102 H C -2.064 173.541 175.328 0.461 0.000 1.435 102 H CA -1.920 54.284 56.048 0.260 0.000 1.389 102 H CB 1.395 31.238 29.762 0.135 0.000 1.491 102 H HN 0.202 nan 8.280 nan 0.000 0.518 103 P HA -0.077 nan 4.420 nan 0.000 0.229 103 P C -0.035 177.482 177.300 0.362 0.000 1.160 103 P CA 0.634 63.922 63.100 0.313 0.000 0.777 103 P CB 0.798 32.590 31.700 0.153 0.000 0.814 104 R N -0.007 120.716 120.500 0.371 0.000 2.564 104 R HA 0.540 4.883 4.340 0.005 0.000 0.284 104 R C -0.466 176.011 176.300 0.296 0.000 1.031 104 R CA -0.802 55.452 56.100 0.256 0.000 0.904 104 R CB 1.789 32.109 30.300 0.033 0.000 1.199 104 R HN -0.039 nan 8.270 nan 0.000 0.443 105 I N -0.785 119.913 120.570 0.215 0.000 3.145 105 I HA 0.610 4.783 4.170 0.005 0.000 0.313 105 I C -1.457 174.804 176.117 0.239 0.000 1.122 105 I CA -1.250 60.161 61.300 0.185 0.000 0.987 105 I CB 1.456 39.437 38.000 -0.031 0.000 1.236 105 I HN 0.418 nan 8.210 nan 0.000 0.453 106 L N 2.952 124.329 121.223 0.257 0.000 2.298 106 L HA 0.552 4.894 4.340 0.005 0.000 0.284 106 L C -1.498 175.488 176.870 0.192 0.000 1.013 106 L CA -0.190 54.816 54.840 0.277 0.000 0.824 106 L CB 0.853 43.080 42.059 0.280 0.000 1.221 106 L HN 0.622 nan 8.230 nan 0.000 0.418 107 F N 5.536 125.560 119.950 0.124 0.000 2.390 107 F HA 0.473 5.002 4.527 0.005 0.000 0.361 107 F C 0.255 176.132 175.800 0.127 0.000 1.124 107 F CA -0.207 57.859 58.000 0.110 0.000 1.149 107 F CB 0.340 39.416 39.000 0.127 0.000 1.160 107 F HN 0.504 nan 8.300 nan 0.000 0.501 108 R N 7.761 128.136 120.500 -0.208 0.000 2.343 108 R HA 0.526 4.869 4.340 0.005 0.000 0.320 108 R C -1.404 174.670 176.300 -0.377 0.000 0.956 108 R CA -0.504 55.479 56.100 -0.196 0.000 0.836 108 R CB 0.759 30.898 30.300 -0.269 0.000 1.151 108 R HN 0.707 nan 8.270 nan 0.000 0.450 109 I N 5.511 126.023 120.570 -0.097 0.000 2.330 109 I HA 0.210 4.383 4.170 0.005 0.000 0.289 109 I C -0.580 175.485 176.117 -0.087 0.000 1.001 109 I CA -1.060 60.175 61.300 -0.108 0.000 1.193 109 I CB 0.983 39.099 38.000 0.194 0.000 1.345 109 I HN 0.521 nan 8.210 nan 0.000 0.461 110 Y N 4.786 125.074 120.300 -0.020 0.000 2.544 110 Y HA 0.275 4.827 4.550 0.004 0.000 0.330 110 Y C 1.118 177.026 175.900 0.012 0.000 1.136 110 Y CA -0.264 57.824 58.100 -0.020 0.000 1.417 110 Y CB 0.076 38.518 38.460 -0.031 0.000 1.229 110 Y HN 0.588 nan 8.280 nan 0.000 0.532 111 G N 2.724 111.621 108.800 0.162 0.000 2.613 111 G HA2 0.516 4.479 3.960 0.005 0.000 0.303 111 G HA3 0.516 4.479 3.960 0.005 0.000 0.303 111 G C -1.023 173.909 174.900 0.054 0.000 1.312 111 G CA -1.311 43.836 45.100 0.079 0.000 1.036 111 G HN 0.585 nan 8.290 nan 0.000 0.513 112 K N -0.254 120.152 120.400 0.010 0.000 2.276 112 K HA 0.317 4.639 4.320 0.005 0.000 0.285 112 K C -0.675 175.874 176.600 -0.085 0.000 1.062 112 K CA -0.561 55.720 56.287 -0.009 0.000 0.918 112 K CB 1.233 33.729 32.500 -0.006 0.000 1.055 112 K HN 0.594 nan 8.250 nan 0.000 0.477 113 H N 1.811 120.738 119.070 -0.238 0.000 2.562 113 H HA 0.136 4.695 4.556 0.004 0.000 0.352 113 H C 0.152 175.279 175.328 -0.334 0.000 1.125 113 H CA -0.426 55.356 56.048 -0.444 0.000 1.379 113 H CB 1.296 30.368 29.762 -1.149 0.000 1.464 113 H HN 0.516 nan 8.280 nan 0.000 0.563 117 F N 1.662 121.715 119.950 0.171 0.000 2.639 117 F HA 0.324 4.854 4.527 0.005 0.000 0.300 117 F C 0.278 176.176 175.800 0.163 0.000 1.109 117 F CA -0.603 57.490 58.000 0.155 0.000 1.335 117 F CB -0.071 39.029 39.000 0.166 0.000 1.014 117 F HN 0.030 nan 8.300 nan 0.000 0.537 118 Y N 2.096 122.485 120.300 0.149 0.000 2.526 118 Y HA 0.212 4.764 4.550 0.004 0.000 0.330 118 Y C -0.017 175.894 175.900 0.017 0.000 1.156 118 Y CA -0.269 57.863 58.100 0.053 0.000 1.419 118 Y CB 0.355 38.772 38.460 -0.072 0.000 1.250 118 Y HN -0.031 nan 8.280 nan 0.000 0.540 119 D N 3.859 123.813 120.400 -0.744 0.000 2.454 119 D HA 0.120 4.763 4.640 0.005 0.000 0.247 119 D C 0.494 176.303 176.300 -0.819 0.000 1.129 119 D CA 0.027 53.702 54.000 -0.542 0.000 0.877 119 D CB 1.241 41.887 40.800 -0.257 0.000 1.082 119 D HN 0.707 nan 8.370 nan 0.000 0.537 120 S N 3.297 118.658 115.700 -0.564 0.000 2.406 120 S HA -0.134 4.338 4.470 0.005 0.000 0.228 120 S C 1.720 176.189 174.600 -0.219 0.000 1.020 120 S CA 0.541 58.561 58.200 -0.300 0.000 0.965 120 S CB 0.122 63.353 63.200 0.052 0.000 0.798 120 S HN 0.464 nan 8.310 nan 0.000 0.488 121 K N 0.870 121.171 120.400 -0.164 0.000 2.057 121 K HA 0.021 4.344 4.320 0.005 0.000 0.206 121 K C 2.087 178.641 176.600 -0.077 0.000 1.050 121 K CA 1.274 57.501 56.287 -0.102 0.000 0.935 121 K CB -0.379 32.084 32.500 -0.062 0.000 0.715 121 K HN 0.273 nan 8.250 nan 0.000 0.439 122 V N 1.525 121.380 119.914 -0.099 0.000 2.453 122 V HA -0.178 3.944 4.120 0.005 0.000 0.247 122 V C 2.139 178.202 176.094 -0.052 0.000 1.048 122 V CA 2.058 64.333 62.300 -0.042 0.000 1.049 122 V CB -0.163 31.625 31.823 -0.059 0.000 0.672 122 V HN 0.454 nan 8.190 nan 0.000 0.457 123 E N -0.417 119.707 120.200 -0.127 0.000 2.047 123 E HA -0.249 4.104 4.350 0.005 0.000 0.191 123 E C 2.203 178.799 176.600 -0.006 0.000 0.987 123 E CA 1.799 58.147 56.400 -0.087 0.000 0.799 123 E CB -0.222 29.393 29.700 -0.140 0.000 0.752 123 E HN 0.540 nan 8.360 nan 0.000 0.449 124 L N 1.781 122.971 121.223 -0.055 0.000 2.042 124 L HA -0.196 4.146 4.340 0.005 0.000 0.210 124 L C 2.020 178.949 176.870 0.098 0.000 1.076 124 L CA 2.427 57.260 54.840 -0.012 0.000 0.749 124 L CB -0.640 41.347 42.059 -0.120 0.000 0.893 124 L HN 0.176 nan 8.230 nan 0.000 0.432 125 D N -1.122 119.329 120.400 0.084 0.000 2.104 125 D HA -0.187 4.456 4.640 0.005 0.000 0.194 125 D C 2.082 178.533 176.300 0.251 0.000 0.994 125 D CA 1.672 55.770 54.000 0.163 0.000 0.830 125 D CB -0.045 40.867 40.800 0.187 0.000 0.959 125 D HN 0.233 nan 8.370 nan 0.000 0.452 126 V N 0.013 120.008 119.914 0.135 0.000 2.453 126 V HA -0.135 3.988 4.120 0.005 0.000 0.247 126 V C 2.159 178.300 176.094 0.078 0.000 1.048 126 V CA 1.417 63.693 62.300 -0.040 0.000 1.049 126 V CB -0.661 31.048 31.823 -0.191 0.000 0.672 126 V HN 0.221 nan 8.190 nan 0.000 0.457 127 F N 1.168 121.114 119.950 -0.006 0.000 2.134 127 F HA -0.141 4.388 4.527 0.005 0.000 0.299 127 F C 2.599 178.380 175.800 -0.032 0.000 1.097 127 F CA 1.666 59.649 58.000 -0.029 0.000 1.264 127 F CB -0.203 38.802 39.000 0.008 0.000 1.001 127 F HN -0.060 nan 8.300 nan 0.000 0.479 128 R N -1.161 119.433 120.500 0.157 0.000 2.081 128 R HA -0.237 4.105 4.340 0.005 0.000 0.235 128 R C 2.179 178.457 176.300 -0.037 0.000 1.131 128 R CA 1.890 58.027 56.100 0.062 0.000 0.960 128 R CB -1.069 29.307 30.300 0.126 0.000 0.856 128 R HN 0.440 nan 8.270 nan 0.000 0.436 129 Y N 1.750 122.001 120.300 -0.081 0.000 2.114 129 Y HA -0.199 4.353 4.550 0.004 0.000 0.284 129 Y C 2.000 177.771 175.900 -0.215 0.000 1.143 129 Y CA 1.489 59.525 58.100 -0.106 0.000 1.135 129 Y CB -0.454 37.998 38.460 -0.014 0.000 0.980 129 Y HN -0.064 nan 8.280 nan 0.000 0.499 130 L N -0.899 120.080 121.223 -0.407 0.000 2.042 130 L HA -0.267 4.075 4.340 0.005 0.000 0.210 130 L C 2.797 179.305 176.870 -0.603 0.000 1.076 130 L CA 1.751 56.233 54.840 -0.597 0.000 0.749 130 L CB -0.959 40.694 42.059 -0.676 0.000 0.893 130 L HN 0.241 nan 8.230 nan 0.000 0.432 131 S N -0.032 115.293 115.700 -0.626 0.000 2.368 131 S HA -0.186 4.287 4.470 0.005 0.000 0.225 131 S C 1.678 176.088 174.600 -0.316 0.000 1.030 131 S CA 1.805 59.707 58.200 -0.496 0.000 0.999 131 S CB -0.276 62.636 63.200 -0.478 0.000 0.844 131 S HN 0.472 nan 8.310 nan 0.000 0.459 132 N N 0.707 119.226 118.700 -0.302 0.000 2.188 132 N HA 0.023 4.766 4.740 0.005 0.000 0.184 132 N C 1.496 176.847 175.510 -0.265 0.000 1.018 132 N CA 1.415 54.329 53.050 -0.228 0.000 0.858 132 N CB -0.194 38.194 38.487 -0.165 0.000 0.989 132 N HN 0.638 nan 8.380 nan 0.000 0.426 133 I N -2.493 117.829 120.570 -0.413 0.000 3.810 133 I HA 0.256 4.429 4.170 0.005 0.000 0.322 133 I C -0.597 175.370 176.117 -0.250 0.000 1.288 133 I CA 0.166 61.257 61.300 -0.348 0.000 1.143 133 I CB -0.352 37.357 38.000 -0.486 0.000 1.012 133 I HN 0.078 nan 8.210 nan 0.000 0.423 134 N N 0.240 118.799 118.700 -0.234 0.000 2.829 134 N HA -0.193 4.549 4.740 0.005 0.000 0.250 134 N C 0.739 176.163 175.510 -0.144 0.000 1.090 134 N CA 0.736 53.691 53.050 -0.159 0.000 0.781 134 N CB -1.337 37.089 38.487 -0.102 0.000 1.124 134 N HN 0.528 nan 8.380 nan 0.000 0.559 135 I N -0.323 120.125 120.570 -0.204 0.000 2.556 135 I HA 0.111 4.284 4.170 0.005 0.000 0.251 135 I C 1.493 177.531 176.117 -0.130 0.000 1.105 135 I CA 0.614 61.829 61.300 -0.142 0.000 1.436 135 I CB -0.074 37.834 38.000 -0.153 0.000 1.139 135 I HN 0.281 nan 8.210 nan 0.000 0.438 136 A N 1.216 123.828 122.820 -0.346 0.000 2.272 136 A HA 0.433 4.755 4.320 0.005 0.000 0.275 136 A C -2.317 175.169 177.584 -0.163 0.000 1.096 136 A CA -1.224 50.621 52.037 -0.320 0.000 0.822 136 A CB -0.627 17.832 19.000 -0.901 0.000 1.088 136 A HN -0.038 nan 8.150 nan 0.000 0.495 137 P HA -0.031 nan 4.420 nan 0.000 0.265 137 P C -0.203 177.098 177.300 0.002 0.000 1.187 137 P CA 0.070 63.211 63.100 0.069 0.000 0.766 137 P CB 0.208 32.030 31.700 0.203 0.000 0.820 138 N N 2.459 121.167 118.700 0.013 0.000 2.492 138 N HA 0.060 4.802 4.740 0.005 0.000 0.260 138 N C -0.471 175.045 175.510 0.010 0.000 1.215 138 N CA -0.232 52.813 53.050 -0.008 0.000 0.923 138 N CB 0.286 38.791 38.487 0.029 0.000 1.092 138 N HN 0.280 nan 8.380 nan 0.000 0.448 139 I N 4.602 125.171 120.570 -0.002 0.000 2.304 139 I HA 0.111 4.284 4.170 0.005 0.000 0.291 139 I C 1.160 177.249 176.117 -0.046 0.000 1.018 139 I CA -0.348 60.958 61.300 0.009 0.000 1.260 139 I CB 1.207 39.237 38.000 0.050 0.000 1.390 139 I HN 0.588 nan 8.210 nan 0.000 0.475 140 I N 5.062 125.570 120.570 -0.104 0.000 2.867 140 I HA 0.190 4.363 4.170 0.005 0.000 0.265 140 I C 0.937 177.008 176.117 -0.076 0.000 1.162 140 I CA 0.441 61.651 61.300 -0.150 0.000 1.471 140 I CB 0.191 38.002 38.000 -0.316 0.000 1.123 140 I HN 0.615 nan 8.210 nan 0.000 0.440 141 A N 0.547 123.340 122.820 -0.045 0.000 2.488 141 A HA 0.509 4.832 4.320 0.005 0.000 0.295 141 A C -1.721 175.894 177.584 0.052 0.000 1.045 141 A CA -0.460 51.601 52.037 0.039 0.000 0.703 141 A CB 1.441 20.490 19.000 0.082 0.000 1.271 141 A HN 0.041 nan 8.150 nan 0.000 0.400 142 D N 2.276 122.736 120.400 0.099 0.000 2.505 142 D HA 0.652 5.295 4.640 0.005 0.000 0.250 142 D C -0.960 175.420 176.300 0.132 0.000 1.164 142 D CA -0.047 53.961 54.000 0.013 0.000 0.870 142 D CB 0.600 41.419 40.800 0.031 0.000 1.160 142 D HN 0.377 nan 8.370 nan 0.000 0.549 143 F N 1.258 121.196 119.950 -0.021 0.000 2.631 143 F HA 0.632 5.162 4.527 0.005 0.000 0.328 143 F C -1.879 173.963 175.800 0.070 0.000 1.067 143 F CA -2.298 55.705 58.000 0.006 0.000 0.969 143 F CB 0.504 39.488 39.000 -0.026 0.000 1.332 143 F HN -0.050 nan 8.300 nan 0.000 0.490 144 P HA -0.149 nan 4.420 nan 0.000 0.216 144 P C 0.766 178.216 177.300 0.250 0.000 1.150 144 P CA 1.732 64.954 63.100 0.202 0.000 0.837 144 P CB 0.042 31.846 31.700 0.174 0.000 0.786 145 E N -0.811 119.539 120.200 0.250 0.000 2.474 145 E HA 0.309 4.661 4.350 0.005 0.000 0.195 145 E C 0.943 177.389 176.600 -0.258 0.000 1.039 145 E CA 0.332 56.842 56.400 0.183 0.000 0.881 145 E CB 0.160 30.007 29.700 0.246 0.000 0.970 145 E HN 0.162 nan 8.360 nan 0.000 0.486 146 G N 0.238 108.482 108.800 -0.928 0.000 2.315 146 G HA2 0.394 4.357 3.960 0.005 0.000 0.294 146 G HA3 0.394 4.357 3.960 0.005 0.000 0.294 146 G C -1.453 172.276 174.900 -1.952 0.000 1.300 146 G CA -1.059 43.016 45.100 -1.707 0.000 0.843 146 G HN 0.022 nan 8.290 nan 0.000 0.527 147 R N -1.230 118.453 120.500 -1.361 0.000 2.867 147 R HA 0.677 5.020 4.340 0.005 0.000 0.268 147 R C -0.970 174.945 176.300 -0.642 0.000 1.014 147 R CA -0.989 54.599 56.100 -0.853 0.000 0.946 147 R CB 2.351 32.398 30.300 -0.421 0.000 1.208 147 R HN 0.377 nan 8.270 nan 0.000 0.477 148 I N 1.810 122.180 120.570 -0.332 0.000 2.354 148 I HA 0.240 4.412 4.170 0.005 0.000 0.286 148 I C -0.146 175.891 176.117 -0.134 0.000 1.007 148 I CA -0.297 60.868 61.300 -0.225 0.000 1.167 148 I CB 1.482 39.398 38.000 -0.140 0.000 1.320 148 I HN 0.379 nan 8.210 nan 0.000 0.458 149 E N 5.306 125.465 120.200 -0.068 0.000 2.242 149 E HA 0.190 4.542 4.350 0.005 0.000 0.275 149 E C -0.340 176.278 176.600 0.030 0.000 1.002 149 E CA -0.766 55.642 56.400 0.014 0.000 0.841 149 E CB 1.745 31.497 29.700 0.086 0.000 1.109 149 E HN 0.511 nan 8.360 nan 0.000 0.394 150 E N 2.973 123.192 120.200 0.032 0.000 2.417 150 E HA -0.075 4.278 4.350 0.005 0.000 0.261 150 E C -1.131 175.579 176.600 0.183 0.000 1.000 150 E CA -0.149 56.310 56.400 0.098 0.000 0.919 150 E CB 0.371 30.142 29.700 0.118 0.000 0.955 150 E HN 0.338 nan 8.360 nan 0.000 0.455 151 F N 6.901 126.915 119.950 0.108 0.000 2.438 151 F HA 0.190 4.720 4.527 0.005 0.000 0.360 151 F C -0.113 175.755 175.800 0.112 0.000 1.118 151 F CA -0.950 57.117 58.000 0.112 0.000 1.164 151 F CB 0.363 39.438 39.000 0.124 0.000 1.131 151 F HN 0.394 nan 8.300 nan 0.000 0.527 152 I N 6.666 126.994 120.570 -0.403 0.000 2.372 152 I HA 0.008 4.181 4.170 0.005 0.000 0.298 152 I C -0.085 175.741 176.117 -0.484 0.000 1.137 152 I CA -0.286 60.836 61.300 -0.296 0.000 1.314 152 I CB -0.847 37.039 38.000 -0.190 0.000 1.444 152 I HN 0.462 nan 8.210 nan 0.000 0.541 153 D N 5.300 125.620 120.400 -0.133 0.000 2.352 153 D HA 0.503 5.146 4.640 0.005 0.000 0.245 153 D C 0.254 176.578 176.300 0.040 0.000 1.224 153 D CA -0.269 53.772 54.000 0.068 0.000 0.879 153 D CB 1.498 42.522 40.800 0.373 0.000 1.057 153 D HN 0.613 nan 8.370 nan 0.000 0.491 154 G N 1.211 110.015 108.800 0.006 0.000 2.547 154 G HA2 0.297 4.259 3.960 0.005 0.000 0.291 154 G HA3 0.297 4.259 3.960 0.005 0.000 0.291 154 G C -1.251 173.663 174.900 0.023 0.000 1.471 154 G CA -0.855 44.258 45.100 0.022 0.000 0.798 154 G HN 0.214 nan 8.290 nan 0.000 0.504 155 E N 1.152 121.372 120.200 0.034 0.000 2.266 155 E HA 0.375 4.728 4.350 0.005 0.000 0.277 155 E C -2.065 174.546 176.600 0.018 0.000 1.018 155 E CA -1.440 54.982 56.400 0.035 0.000 0.840 155 E CB 2.020 31.745 29.700 0.042 0.000 1.082 155 E HN 0.248 nan 8.360 nan 0.000 0.395 156 P HA 0.047 nan 4.420 nan 0.000 0.269 156 P C 0.152 177.457 177.300 0.008 0.000 1.209 156 P CA 0.046 63.151 63.100 0.010 0.000 0.776 156 P CB 0.684 32.395 31.700 0.019 0.000 0.876 157 L N 1.560 122.781 121.223 -0.003 0.000 2.473 157 L HA 0.185 4.528 4.340 0.005 0.000 0.268 157 L C 1.567 178.425 176.870 -0.019 0.000 1.215 157 L CA 0.096 54.928 54.840 -0.014 0.000 0.823 157 L CB -0.118 41.925 42.059 -0.025 0.000 1.099 157 L HN 0.483 nan 8.230 nan 0.000 0.483 158 T N -3.183 111.350 114.554 -0.034 0.000 2.944 158 T HA 0.198 4.550 4.350 0.005 0.000 0.284 158 T C 0.989 175.632 174.700 -0.093 0.000 1.010 158 T CA -0.626 61.449 62.100 -0.041 0.000 1.025 158 T CB 1.510 70.361 68.868 -0.029 0.000 1.079 158 T HN 0.596 nan 8.240 nan 0.000 0.516 159 T N 0.788 115.280 114.554 -0.103 0.000 2.759 159 T HA -0.094 4.259 4.350 0.005 0.000 0.269 159 T C 1.801 176.380 174.700 -0.201 0.000 1.042 159 T CA 1.407 63.404 62.100 -0.172 0.000 1.140 159 T CB -0.269 68.514 68.868 -0.142 0.000 0.864 159 T HN 0.624 nan 8.240 nan 0.000 0.455 160 K N 0.784 121.110 120.400 -0.124 0.000 2.097 160 K HA -0.025 4.298 4.320 0.005 0.000 0.205 160 K C 2.606 179.139 176.600 -0.112 0.000 1.050 160 K CA 0.925 57.151 56.287 -0.102 0.000 0.938 160 K CB -0.100 32.367 32.500 -0.054 0.000 0.718 160 K HN 0.406 nan 8.250 nan 0.000 0.442 161 Q N 0.604 120.340 119.800 -0.108 0.000 2.297 161 Q HA -0.108 4.235 4.340 0.005 0.000 0.208 161 Q C 1.911 177.826 176.000 -0.142 0.000 0.981 161 Q CA 0.857 56.603 55.803 -0.095 0.000 0.876 161 Q CB -0.084 28.611 28.738 -0.070 0.000 0.921 161 Q HN 0.360 nan 8.270 nan 0.000 0.446 162 L N 0.513 121.578 121.223 -0.263 0.000 2.265 162 L HA -0.200 4.143 4.340 0.005 0.000 0.215 162 L C 2.165 178.947 176.870 -0.146 0.000 1.117 162 L CA 0.759 55.358 54.840 -0.403 0.000 0.782 162 L CB -0.503 40.840 42.059 -1.192 0.000 0.914 162 L HN 0.290 nan 8.230 nan 0.000 0.441 163 Q N 0.288 120.049 119.800 -0.065 0.000 2.297 163 Q HA 0.040 4.383 4.340 0.005 0.000 0.204 163 Q C 0.905 176.945 176.000 0.066 0.000 0.962 163 Q CA 0.544 56.406 55.803 0.099 0.000 0.879 163 Q CB -0.080 28.683 28.738 0.041 0.000 0.947 163 Q HN 0.490 nan 8.270 nan 0.000 0.462 164 L N 2.016 123.242 121.223 0.004 0.000 2.433 164 L HA 0.014 4.357 4.340 0.005 0.000 0.275 164 L C 1.487 178.342 176.870 -0.025 0.000 1.128 164 L CA -0.249 54.586 54.840 -0.008 0.000 0.875 164 L CB 0.388 42.397 42.059 -0.084 0.000 1.171 164 L HN 0.069 nan 8.230 nan 0.000 0.463 165 T N 1.016 115.614 114.554 0.073 0.000 2.635 165 T HA -0.244 4.109 4.350 0.005 0.000 0.267 165 T C 1.877 176.624 174.700 0.079 0.000 1.040 165 T CA 2.052 64.209 62.100 0.095 0.000 1.156 165 T CB -0.398 68.535 68.868 0.108 0.000 0.863 165 T HN 0.758 nan 8.240 nan 0.000 0.430 166 H N 1.116 120.220 119.070 0.057 0.000 2.387 166 H HA 0.032 4.590 4.556 0.003 0.000 0.299 166 H C 2.218 177.577 175.328 0.052 0.000 1.099 166 H CA 1.270 57.344 56.048 0.044 0.000 1.315 166 H CB -0.828 28.951 29.762 0.028 0.000 1.380 166 H HN 0.380 nan 8.280 nan 0.000 0.513 167 I N 0.637 120.858 120.570 -0.580 0.000 2.353 167 I HA -0.221 3.952 4.170 0.005 0.000 0.248 167 I C 3.060 179.156 176.117 -0.035 0.000 1.119 167 I CA 0.904 62.022 61.300 -0.303 0.000 1.417 167 I CB -0.309 37.492 38.000 -0.331 0.000 1.078 167 I HN 0.366 nan 8.210 nan 0.000 0.421 168 C N 0.904 120.240 119.300 0.060 0.000 2.425 168 C HA -0.108 4.355 4.460 0.005 0.000 0.277 168 C C 2.873 177.998 174.990 0.224 0.000 1.280 168 C CA 1.366 60.554 59.018 0.284 0.000 1.744 168 C CB -0.828 27.123 27.740 0.352 0.000 1.989 168 C HN 0.500 nan 8.230 nan 0.000 0.491 169 V N -1.070 118.897 119.914 0.087 0.000 2.951 169 V HA -0.001 4.121 4.120 0.005 0.000 0.255 169 V C 2.226 178.273 176.094 -0.079 0.000 1.088 169 V CA 2.161 64.448 62.300 -0.021 0.000 1.109 169 V CB -0.968 30.857 31.823 0.002 0.000 0.724 169 V HN 0.700 nan 8.190 nan 0.000 0.471 170 E N 0.712 120.890 120.200 -0.037 0.000 2.107 170 E HA -0.147 4.206 4.350 0.005 0.000 0.191 170 E C 2.168 178.713 176.600 -0.092 0.000 0.982 170 E CA 1.435 57.803 56.400 -0.052 0.000 0.809 170 E CB 0.193 29.882 29.700 -0.018 0.000 0.756 170 E HN 0.537 nan 8.360 nan 0.000 0.459 171 V N 0.402 120.261 119.914 -0.092 0.000 2.427 171 V HA -0.136 3.986 4.120 0.005 0.000 0.248 171 V C 2.158 178.117 176.094 -0.225 0.000 1.051 171 V CA 1.997 64.204 62.300 -0.155 0.000 1.048 171 V CB -0.324 31.362 31.823 -0.228 0.000 0.666 171 V HN 0.366 nan 8.190 nan 0.000 0.456 172 A N 0.357 122.944 122.820 -0.389 0.000 1.902 172 A HA -0.224 4.099 4.320 0.005 0.000 0.217 172 A C 2.393 179.750 177.584 -0.379 0.000 1.181 172 A CA 2.178 53.688 52.037 -0.879 0.000 0.623 172 A CB -0.729 17.246 19.000 -1.709 0.000 0.818 172 A HN 0.658 nan 8.150 nan 0.000 0.443 173 K N 0.092 120.331 120.400 -0.268 0.000 2.025 173 K HA -0.181 4.142 4.320 0.005 0.000 0.207 173 K C 1.694 178.212 176.600 -0.138 0.000 1.049 173 K CA 1.820 58.000 56.287 -0.178 0.000 0.933 173 K CB -0.468 31.956 32.500 -0.127 0.000 0.714 173 K HN 0.641 nan 8.250 nan 0.000 0.438 174 N N 0.658 119.288 118.700 -0.116 0.000 2.104 174 N HA -0.177 4.566 4.740 0.005 0.000 0.190 174 N C 1.996 177.466 175.510 -0.066 0.000 1.024 174 N CA 1.515 54.521 53.050 -0.073 0.000 0.853 174 N CB -0.118 38.331 38.487 -0.062 0.000 1.008 174 N HN 0.246 nan 8.380 nan 0.000 0.424 175 M N 0.769 120.300 119.600 -0.114 0.000 2.117 175 M HA -0.067 4.416 4.480 0.005 0.000 0.262 175 M C 2.051 178.232 176.300 -0.198 0.000 1.065 175 M CA 1.660 56.865 55.300 -0.159 0.000 1.114 175 M CB -0.172 32.306 32.600 -0.204 0.000 1.361 175 M HN 0.180 nan 8.290 nan 0.000 0.408 176 G N -0.718 107.998 108.800 -0.139 0.000 2.418 176 G HA2 -0.186 3.776 3.960 0.005 0.000 0.217 176 G HA3 -0.186 3.776 3.960 0.005 0.000 0.217 176 G C 1.399 176.227 174.900 -0.120 0.000 1.158 176 G CA 1.072 46.010 45.100 -0.269 0.000 0.771 176 G HN 0.550 nan 8.290 nan 0.000 0.545 177 S N 0.290 115.944 115.700 -0.077 0.000 2.382 177 S HA -0.020 4.453 4.470 0.005 0.000 0.228 177 S C 2.085 176.712 174.600 0.045 0.000 1.027 177 S CA 0.688 58.872 58.200 -0.027 0.000 0.991 177 S CB -0.210 62.973 63.200 -0.028 0.000 0.823 177 S HN 0.249 nan 8.310 nan 0.000 0.469 178 L N 1.563 122.849 121.223 0.104 0.000 2.072 178 L HA -0.060 4.283 4.340 0.005 0.000 0.205 178 L C 1.996 179.070 176.870 0.341 0.000 1.079 178 L CA 1.901 56.877 54.840 0.226 0.000 0.752 178 L CB -1.109 41.139 42.059 0.315 0.000 0.906 178 L HN 0.451 nan 8.230 nan 0.000 0.436 179 H N -0.158 119.009 119.070 0.162 0.000 2.387 179 H HA -0.137 4.421 4.556 0.004 0.000 0.299 179 H C 1.995 177.372 175.328 0.082 0.000 1.090 179 H CA 1.482 57.629 56.048 0.165 0.000 1.332 179 H CB 0.293 30.179 29.762 0.206 0.000 1.386 179 H HN 0.485 nan 8.280 nan 0.000 0.516 180 I N -0.017 120.638 120.570 0.142 0.000 3.564 180 I HA -0.051 4.121 4.170 0.005 0.000 0.294 180 I C 2.087 178.190 176.117 -0.023 0.000 1.289 180 I CA 0.538 61.855 61.300 0.029 0.000 1.325 180 I CB -0.771 37.222 38.000 -0.011 0.000 1.039 180 I HN 0.225 nan 8.210 nan 0.000 0.474 181 I N 0.931 121.502 120.570 0.002 0.000 2.567 181 I HA -0.200 3.973 4.170 0.005 0.000 0.257 181 I C 1.965 177.917 176.117 -0.274 0.000 1.184 181 I CA 2.004 63.293 61.300 -0.019 0.000 1.451 181 I CB -1.099 36.959 38.000 0.096 0.000 1.089 181 I HN 0.507 nan 8.210 nan 0.000 0.441 182 N N 1.393 119.752 118.700 -0.568 0.000 2.446 182 N HA -0.112 4.631 4.740 0.005 0.000 0.179 182 N C 1.629 176.808 175.510 -0.551 0.000 1.054 182 N CA 0.854 53.161 53.050 -1.237 0.000 0.905 182 N CB -0.018 37.878 38.487 -0.984 0.000 0.973 182 N HN 0.509 nan 8.380 nan 0.000 0.448 183 S N -0.476 115.068 115.700 -0.260 0.000 2.539 183 S HA 0.217 4.690 4.470 0.005 0.000 0.226 183 S C 1.271 175.831 174.600 -0.067 0.000 1.054 183 S CA -0.449 57.676 58.200 -0.124 0.000 0.910 183 S CB 0.092 63.248 63.200 -0.073 0.000 0.818 183 S HN 0.158 nan 8.310 nan 0.000 0.490 184 K N 0.851 121.217 120.400 -0.058 0.000 2.399 184 K HA 0.340 4.662 4.320 0.005 0.000 0.204 184 K C -0.307 176.296 176.600 0.005 0.000 1.023 184 K CA -0.120 56.155 56.287 -0.021 0.000 1.127 184 K CB 0.573 33.060 32.500 -0.021 0.000 0.856 184 K HN 0.180 nan 8.250 nan 0.000 0.514 185 R N 0.099 120.615 120.500 0.026 0.000 2.451 185 R HA 0.306 4.649 4.340 0.005 0.000 0.307 185 R C 0.384 176.754 176.300 0.117 0.000 0.965 185 R CA -0.238 55.916 56.100 0.089 0.000 0.865 185 R CB 1.605 32.005 30.300 0.166 0.000 1.174 185 R HN 0.040 nan 8.270 nan 0.000 0.455 186 A N 2.385 125.255 122.820 0.083 0.000 1.972 186 A HA -0.195 4.128 4.320 0.005 0.000 0.219 186 A C 1.249 178.886 177.584 0.088 0.000 1.169 186 A CA 1.826 53.905 52.037 0.070 0.000 0.635 186 A CB -0.203 18.822 19.000 0.042 0.000 0.810 186 A HN 0.796 nan 8.150 nan 0.000 0.446 187 D N -1.785 118.690 120.400 0.125 0.000 2.328 187 D HA 0.034 4.676 4.640 0.005 0.000 0.226 187 D C 0.269 176.634 176.300 0.110 0.000 1.066 187 D CA -0.558 53.516 54.000 0.123 0.000 0.861 187 D CB -0.757 40.139 40.800 0.160 0.000 0.912 187 D HN 0.286 nan 8.370 nan 0.000 0.521 188 F N 2.328 122.263 119.950 -0.025 0.000 2.541 188 F HA 0.251 4.781 4.527 0.006 0.000 0.378 188 F C -2.000 173.597 175.800 -0.338 0.000 1.068 188 F CA -2.337 55.539 58.000 -0.208 0.000 1.199 188 F CB 0.381 39.343 39.000 -0.065 0.000 1.091 188 F HN -0.217 nan 8.300 nan 0.000 0.555 189 P HA -0.030 nan 4.420 nan 0.000 0.262 189 P C 0.345 177.181 177.300 -0.773 0.000 1.199 189 P CA 0.317 62.780 63.100 -1.062 0.000 0.763 189 P CB 1.148 31.771 31.700 -1.795 0.000 0.790 190 S N 4.061 119.515 115.700 -0.409 0.000 2.447 190 S HA -0.149 4.323 4.470 0.005 0.000 0.233 190 S C 1.545 176.014 174.600 -0.217 0.000 1.006 190 S CA 0.853 58.937 58.200 -0.194 0.000 0.957 190 S CB -0.357 62.770 63.200 -0.121 0.000 0.773 190 S HN 0.489 nan 8.310 nan 0.000 0.507 191 R N -0.762 119.496 120.500 -0.404 0.000 2.307 191 R HA 0.126 4.469 4.340 0.005 0.000 0.199 191 R C -0.451 175.735 176.300 -0.190 0.000 1.000 191 R CA 0.075 55.992 56.100 -0.305 0.000 1.023 191 R CB -0.439 29.648 30.300 -0.355 0.000 0.908 191 R HN 0.288 nan 8.270 nan 0.000 0.473 192 F N 2.738 122.599 119.950 -0.149 0.000 2.427 192 F HA 0.130 4.660 4.527 0.004 0.000 0.352 192 F C 0.675 176.497 175.800 0.036 0.000 1.100 192 F CA -1.810 56.148 58.000 -0.070 0.000 1.191 192 F CB 0.268 39.191 39.000 -0.127 0.000 1.128 192 F HN -0.044 nan 8.300 nan 0.000 0.533 193 D N 2.876 123.417 120.400 0.233 0.000 2.648 193 D HA -0.106 4.537 4.640 0.005 0.000 0.229 193 D C 0.698 177.097 176.300 0.164 0.000 1.119 193 D CA 0.651 54.734 54.000 0.137 0.000 0.850 193 D CB 0.706 41.546 40.800 0.066 0.000 1.169 193 D HN 0.584 nan 8.370 nan 0.000 0.489 194 K N 2.166 122.643 120.400 0.129 0.000 2.393 194 K HA 0.067 4.390 4.320 0.005 0.000 0.193 194 K C 0.226 176.869 176.600 0.072 0.000 1.026 194 K CA 0.100 56.462 56.287 0.125 0.000 1.064 194 K CB 0.397 32.965 32.500 0.112 0.000 0.833 194 K HN 0.533 nan 8.250 nan 0.000 0.521 195 E N 2.130 122.363 120.200 0.054 0.000 2.277 195 E HA 0.163 4.516 4.350 0.005 0.000 0.274 195 E C -2.454 174.090 176.600 -0.092 0.000 1.022 195 E CA -2.343 54.078 56.400 0.033 0.000 0.853 195 E CB 0.772 30.520 29.700 0.080 0.000 1.086 195 E HN -0.048 nan 8.360 nan 0.000 0.397 196 P HA -0.018 nan 4.420 nan 0.000 0.270 196 P C 0.082 177.187 177.300 -0.326 0.000 1.223 196 P CA 0.364 63.246 63.100 -0.362 0.000 0.785 196 P CB 0.940 32.254 31.700 -0.643 0.000 0.923 197 I N 1.470 121.843 120.570 -0.329 0.000 4.070 197 I HA -0.053 4.120 4.170 0.005 0.000 0.328 197 I C 2.052 177.930 176.117 -0.398 0.000 1.298 197 I CA -0.057 61.052 61.300 -0.318 0.000 1.173 197 I CB -0.009 37.815 38.000 -0.293 0.000 1.051 197 I HN 0.216 nan 8.210 nan 0.000 0.409 198 L N -0.836 120.111 121.223 -0.460 0.000 2.021 198 L HA -0.210 4.133 4.340 0.005 0.000 0.215 198 L C 2.027 178.503 176.870 -0.656 0.000 1.074 198 L CA 1.994 56.490 54.840 -0.574 0.000 0.760 198 L CB -1.359 40.333 42.059 -0.611 0.000 0.889 198 L HN 0.035 nan 8.230 nan 0.000 0.433 199 F N 0.786 120.503 119.950 -0.389 0.000 2.118 199 F HA 0.011 4.541 4.527 0.004 0.000 0.293 199 F C 2.648 178.090 175.800 -0.597 0.000 1.102 199 F CA 1.222 58.884 58.000 -0.564 0.000 1.247 199 F CB -0.681 38.077 39.000 -0.404 0.000 1.017 199 F HN -0.081 nan 8.300 nan 0.000 0.475 200 K N 0.274 120.583 120.400 -0.153 0.000 2.059 200 K HA -0.279 4.044 4.320 0.005 0.000 0.212 200 K C 2.201 178.648 176.600 -0.255 0.000 1.050 200 K CA 2.023 58.246 56.287 -0.106 0.000 0.927 200 K CB -0.391 32.031 32.500 -0.130 0.000 0.714 200 K HN 0.168 nan 8.250 nan 0.000 0.447 201 R N 1.257 121.494 120.500 -0.438 0.000 2.066 201 R HA -0.077 4.266 4.340 0.005 0.000 0.232 201 R C 2.290 178.192 176.300 -0.663 0.000 1.131 201 R CA 1.261 56.929 56.100 -0.719 0.000 0.955 201 R CB -0.223 29.522 30.300 -0.925 0.000 0.851 201 R HN 0.135 nan 8.270 nan 0.000 0.432 202 I N 0.003 120.258 120.570 -0.525 0.000 2.208 202 I HA -0.342 3.831 4.170 0.005 0.000 0.245 202 I C 1.808 177.839 176.117 -0.143 0.000 1.097 202 I CA 1.630 62.731 61.300 -0.332 0.000 1.363 202 I CB -0.370 37.395 38.000 -0.391 0.000 1.051 202 I HN 0.319 nan 8.210 nan 0.000 0.413 203 Y N -0.318 119.947 120.300 -0.057 0.000 2.163 203 Y HA -0.249 4.304 4.550 0.005 0.000 0.288 203 Y C 2.471 178.344 175.900 -0.045 0.000 1.136 203 Y CA 0.405 58.484 58.100 -0.036 0.000 1.147 203 Y CB -0.267 38.157 38.460 -0.059 0.000 0.987 203 Y HN 0.085 nan 8.280 nan 0.000 0.509 204 L N -0.749 120.483 121.223 0.015 0.000 2.042 204 L HA -0.229 4.113 4.340 0.005 0.000 0.210 204 L C 1.744 178.803 176.870 0.316 0.000 1.076 204 L CA 1.727 56.523 54.840 -0.073 0.000 0.749 204 L CB -0.614 41.348 42.059 -0.161 0.000 0.893 204 L HN 0.269 nan 8.230 nan 0.000 0.432 205 W N -0.367 121.007 121.300 0.124 0.000 2.518 205 W HA 0.045 4.708 4.660 0.005 0.000 0.273 205 W C 2.759 179.395 176.519 0.196 0.000 1.247 205 W CA 0.723 58.184 57.345 0.192 0.000 1.288 205 W CB -0.783 28.776 29.460 0.164 0.000 1.107 205 W HN 0.221 nan 8.180 nan 0.000 0.586 206 R N 0.932 121.659 120.500 0.378 0.000 2.091 206 R HA -0.168 4.174 4.340 0.005 0.000 0.238 206 R C 1.739 178.208 176.300 0.282 0.000 1.136 206 R CA 1.735 58.011 56.100 0.292 0.000 0.959 206 R CB -0.110 30.325 30.300 0.224 0.000 0.856 206 R HN -0.055 nan 8.270 nan 0.000 0.437 207 E N 0.583 120.959 120.200 0.293 0.000 2.152 207 E HA -0.141 4.212 4.350 0.005 0.000 0.192 207 E C 1.750 178.559 176.600 0.349 0.000 0.983 207 E CA 0.963 57.545 56.400 0.304 0.000 0.818 207 E CB 0.001 29.886 29.700 0.309 0.000 0.758 207 E HN 0.533 nan 8.360 nan 0.000 0.467 208 E N 0.633 121.082 120.200 0.414 0.000 2.152 208 E HA -0.072 4.280 4.350 0.005 0.000 0.192 208 E C 1.946 178.639 176.600 0.156 0.000 0.983 208 E CA 0.743 57.301 56.400 0.263 0.000 0.818 208 E CB 0.039 29.892 29.700 0.254 0.000 0.758 208 E HN 0.161 nan 8.360 nan 0.000 0.467 209 A N 1.592 124.537 122.820 0.208 0.000 1.854 209 A HA -0.195 4.127 4.320 0.005 0.000 0.214 209 A C 1.958 179.642 177.584 0.168 0.000 1.192 209 A CA 1.374 53.523 52.037 0.187 0.000 0.611 209 A CB -0.259 18.927 19.000 0.310 0.000 0.832 209 A HN -0.028 nan 8.150 nan 0.000 0.442 210 K N 0.072 120.607 120.400 0.225 0.000 2.049 210 K HA -0.208 4.115 4.320 0.005 0.000 0.219 210 K C 1.721 178.384 176.600 0.105 0.000 1.056 210 K CA 2.025 58.426 56.287 0.190 0.000 0.946 210 K CB -0.593 32.014 32.500 0.178 0.000 0.723 210 K HN 0.454 nan 8.250 nan 0.000 0.453 211 I N 1.129 121.755 120.570 0.093 0.000 2.087 211 I HA -0.340 3.833 4.170 0.005 0.000 0.240 211 I C 2.248 178.371 176.117 0.010 0.000 1.054 211 I CA 1.702 63.029 61.300 0.045 0.000 1.311 211 I CB -1.339 36.678 38.000 0.028 0.000 1.024 211 I HN 0.334 nan 8.210 nan 0.000 0.402 212 Q N 0.431 120.229 119.800 -0.003 0.000 2.096 212 Q HA -0.126 4.217 4.340 0.005 0.000 0.204 212 Q C 2.538 178.510 176.000 -0.048 0.000 0.982 212 Q CA 1.265 57.044 55.803 -0.039 0.000 0.850 212 Q CB -0.828 27.873 28.738 -0.061 0.000 0.901 212 Q HN 0.439 nan 8.270 nan 0.000 0.422 213 V N 1.603 121.484 119.914 -0.056 0.000 2.287 213 V HA -0.281 3.842 4.120 0.005 0.000 0.248 213 V C 2.553 178.615 176.094 -0.054 0.000 1.053 213 V CA 2.110 64.347 62.300 -0.105 0.000 1.027 213 V CB -1.179 30.526 31.823 -0.196 0.000 0.646 213 V HN 0.465 nan 8.190 nan 0.000 0.447 214 S N 0.212 115.902 115.700 -0.015 0.000 2.399 214 S HA -0.295 4.178 4.470 0.005 0.000 0.231 214 S C 1.973 176.567 174.600 -0.011 0.000 1.022 214 S CA 1.772 59.971 58.200 -0.002 0.000 0.983 214 S CB -0.583 62.627 63.200 0.017 0.000 0.803 214 S HN 0.645 nan 8.310 nan 0.000 0.480 215 K N 1.617 122.006 120.400 -0.020 0.000 2.360 215 K HA -0.142 4.180 4.320 0.005 0.000 0.201 215 K C 0.317 176.902 176.600 -0.025 0.000 1.046 215 K CA 0.738 57.011 56.287 -0.024 0.000 0.940 215 K CB -0.466 32.014 32.500 -0.034 0.000 0.748 215 K HN 0.380 nan 8.250 nan 0.000 0.465 216 N N 1.724 120.406 118.700 -0.030 0.000 2.650 216 N HA -0.192 4.550 4.740 0.005 0.000 0.272 216 N C -1.724 173.772 175.510 -0.023 0.000 1.058 216 N CA 1.137 54.170 53.050 -0.028 0.000 0.765 216 N CB -1.252 37.225 38.487 -0.017 0.000 0.902 216 N HN 0.649 nan 8.380 nan 0.000 0.551 221 D N 2.495 122.944 120.400 0.082 0.000 2.428 221 D HA 0.347 4.990 4.640 0.005 0.000 0.221 221 D C 0.421 176.789 176.300 0.114 0.000 1.123 221 D CA -0.227 53.828 54.000 0.091 0.000 0.869 221 D CB 1.301 42.166 40.800 0.108 0.000 1.032 221 D HN 0.686 nan 8.370 nan 0.000 0.506 222 K N 2.376 122.828 120.400 0.086 0.000 2.288 222 K HA -0.125 4.198 4.320 0.005 0.000 0.201 222 K C 1.367 178.040 176.600 0.121 0.000 1.048 222 K CA 0.666 57.026 56.287 0.122 0.000 0.956 222 K CB 0.467 33.014 32.500 0.078 0.000 0.746 222 K HN 0.248 nan 8.250 nan 0.000 0.461 223 E N 1.106 121.352 120.200 0.077 0.000 2.072 223 E HA -0.112 4.241 4.350 0.005 0.000 0.190 223 E C 1.715 178.333 176.600 0.029 0.000 0.982 223 E CA 0.549 56.976 56.400 0.046 0.000 0.803 223 E CB -0.009 29.712 29.700 0.035 0.000 0.755 223 E HN 0.101 nan 8.360 nan 0.000 0.453 224 L N -0.257 120.995 121.223 0.048 0.000 2.023 224 L HA -0.089 4.253 4.340 0.005 0.000 0.205 224 L C 2.115 178.930 176.870 -0.091 0.000 1.073 224 L CA 1.847 56.694 54.840 0.011 0.000 0.745 224 L CB -1.123 40.988 42.059 0.086 0.000 0.900 224 L HN 0.281 nan 8.230 nan 0.000 0.435 225 Y N -0.390 119.813 120.300 -0.161 0.000 2.139 225 Y HA -0.340 4.213 4.550 0.005 0.000 0.282 225 Y C 2.877 178.641 175.900 -0.228 0.000 1.179 225 Y CA 2.145 60.087 58.100 -0.265 0.000 1.161 225 Y CB -0.726 37.689 38.460 -0.075 0.000 0.970 225 Y HN 0.353 nan 8.280 nan 0.000 0.511 226 S N -0.653 114.956 115.700 -0.152 0.000 2.368 226 S HA -0.193 4.280 4.470 0.005 0.000 0.224 226 S C 2.082 176.550 174.600 -0.220 0.000 1.029 226 S CA 1.515 59.593 58.200 -0.203 0.000 0.988 226 S CB -0.414 62.762 63.200 -0.041 0.000 0.838 226 S HN 0.492 nan 8.310 nan 0.000 0.462 227 K N 1.047 121.346 120.400 -0.167 0.000 2.097 227 K HA 0.040 4.363 4.320 0.005 0.000 0.206 227 K C 1.765 178.235 176.600 -0.217 0.000 1.049 227 K CA 1.269 57.473 56.287 -0.138 0.000 0.933 227 K CB -0.325 32.129 32.500 -0.076 0.000 0.717 227 K HN 0.295 nan 8.250 nan 0.000 0.442 228 I N 1.021 121.370 120.570 -0.369 0.000 2.315 228 I HA -0.221 3.952 4.170 0.005 0.000 0.248 228 I C 2.031 177.899 176.117 -0.416 0.000 1.117 228 I CA 1.246 62.242 61.300 -0.507 0.000 1.404 228 I CB -0.931 36.530 38.000 -0.898 0.000 1.071 228 I HN 0.216 nan 8.210 nan 0.000 0.419 229 L N 0.300 121.262 121.223 -0.435 0.000 2.083 229 L HA -0.191 4.152 4.340 0.005 0.000 0.209 229 L C 2.462 179.224 176.870 -0.179 0.000 1.083 229 L CA 1.252 55.901 54.840 -0.319 0.000 0.752 229 L CB -0.496 41.333 42.059 -0.384 0.000 0.899 229 L HN 0.285 nan 8.230 nan 0.000 0.433 230 E N -0.342 119.762 120.200 -0.161 0.000 2.106 230 E HA -0.179 4.174 4.350 0.005 0.000 0.192 230 E C 2.047 178.614 176.600 -0.055 0.000 0.984 230 E CA 0.726 57.074 56.400 -0.087 0.000 0.806 230 E CB 0.004 29.662 29.700 -0.069 0.000 0.750 230 E HN 0.425 nan 8.360 nan 0.000 0.458 231 E N 0.841 120.994 120.200 -0.079 0.000 2.150 231 E HA -0.137 4.216 4.350 0.005 0.000 0.193 231 E C 2.190 178.789 176.600 -0.003 0.000 0.985 231 E CA 0.600 56.987 56.400 -0.021 0.000 0.814 231 E CB -0.102 29.559 29.700 -0.065 0.000 0.752 231 E HN 0.380 nan 8.360 nan 0.000 0.466 232 I N 1.807 122.349 120.570 -0.047 0.000 2.208 232 I HA -0.276 3.897 4.170 0.005 0.000 0.245 232 I C 1.745 177.925 176.117 0.106 0.000 1.097 232 I CA 1.215 62.535 61.300 0.034 0.000 1.363 232 I CB -0.395 37.631 38.000 0.043 0.000 1.051 232 I HN -0.037 nan 8.210 nan 0.000 0.413 233 D N 0.588 121.025 120.400 0.061 0.000 2.265 233 D HA -0.202 4.441 4.640 0.005 0.000 0.208 233 D C 2.013 178.345 176.300 0.054 0.000 0.977 233 D CA 1.209 55.240 54.000 0.052 0.000 0.871 233 D CB -0.176 40.629 40.800 0.008 0.000 0.925 233 D HN 0.546 nan 8.370 nan 0.000 0.485 234 Q N -0.537 119.301 119.800 0.064 0.000 2.356 234 Q HA 0.063 4.405 4.340 0.005 0.000 0.205 234 Q C 1.799 177.856 176.000 0.096 0.000 0.901 234 Q CA -0.296 55.547 55.803 0.066 0.000 0.938 234 Q CB 0.372 29.151 28.738 0.069 0.000 1.081 234 Q HN 0.099 nan 8.270 nan 0.000 0.517 235 L N 1.611 122.914 121.223 0.133 0.000 2.042 235 L HA -0.203 4.140 4.340 0.005 0.000 0.210 235 L C 1.865 178.866 176.870 0.219 0.000 1.076 235 L CA 1.916 56.875 54.840 0.198 0.000 0.749 235 L CB -0.277 41.922 42.059 0.232 0.000 0.893 235 L HN 0.183 nan 8.230 nan 0.000 0.432 236 E N -0.815 119.429 120.200 0.073 0.000 2.051 236 E HA -0.259 4.094 4.350 0.005 0.000 0.192 236 E C 1.991 178.592 176.600 0.001 0.000 0.991 236 E CA 1.478 57.784 56.400 -0.156 0.000 0.799 236 E CB -0.063 29.411 29.700 -0.376 0.000 0.748 236 E HN 0.507 nan 8.360 nan 0.000 0.449 237 E N 1.036 121.242 120.200 0.010 0.000 2.110 237 E HA -0.168 4.185 4.350 0.005 0.000 0.193 237 E C 2.041 178.661 176.600 0.034 0.000 0.988 237 E CA 0.550 56.959 56.400 0.014 0.000 0.804 237 E CB -0.170 29.535 29.700 0.008 0.000 0.745 237 E HN 0.195 nan 8.360 nan 0.000 0.458 238 L N -0.123 121.136 121.223 0.060 0.000 2.083 238 L HA -0.159 4.184 4.340 0.005 0.000 0.209 238 L C 1.661 178.551 176.870 0.032 0.000 1.083 238 L CA 1.134 56.006 54.840 0.054 0.000 0.752 238 L CB 0.042 42.149 42.059 0.080 0.000 0.899 238 L HN 0.122 nan 8.230 nan 0.000 0.433 239 I N -0.414 120.198 120.570 0.069 0.000 2.716 239 I HA -0.107 4.066 4.170 0.005 0.000 0.259 239 I C 1.723 177.863 176.117 0.038 0.000 1.172 239 I CA 0.990 62.300 61.300 0.016 0.000 1.478 239 I CB -0.106 37.965 38.000 0.118 0.000 1.104 239 I HN 0.268 nan 8.210 nan 0.000 0.439 240 M N -0.258 119.375 119.600 0.055 0.000 2.431 240 M HA 0.391 4.874 4.480 0.005 0.000 0.237 240 M C 1.014 177.279 176.300 -0.058 0.000 1.130 240 M CA 0.142 55.427 55.300 -0.024 0.000 1.002 240 M CB -1.020 31.610 32.600 0.050 0.000 1.524 240 M HN 0.260 nan 8.290 nan 0.000 0.482 241 G N 1.408 110.189 108.800 -0.032 0.000 2.351 241 G HA2 -0.055 3.908 3.960 0.005 0.000 0.297 241 G HA3 -0.055 3.908 3.960 0.005 0.000 0.297 241 G C 0.912 175.823 174.900 0.017 0.000 1.054 241 G CA 0.465 45.574 45.100 0.014 0.000 1.123 241 G HN 0.898 nan 8.290 nan 0.000 0.512 242 G N -1.264 107.532 108.800 -0.005 0.000 2.194 242 G HA2 -0.185 3.778 3.960 0.005 0.000 0.236 242 G HA3 -0.185 3.778 3.960 0.005 0.000 0.236 242 G C 0.141 175.015 174.900 -0.044 0.000 0.987 242 G CA 0.904 45.989 45.100 -0.025 0.000 0.635 242 G HN 1.086 nan 8.290 nan 0.000 0.520 243 E N 0.255 120.427 120.200 -0.047 0.000 2.263 243 E HA 0.541 4.894 4.350 0.005 0.000 0.264 243 E C -0.062 176.514 176.600 -0.039 0.000 0.923 243 E CA -0.963 55.403 56.400 -0.055 0.000 0.802 243 E CB 1.522 31.174 29.700 -0.079 0.000 1.228 243 E HN 0.263 nan 8.360 nan 0.000 0.417 244 K N 0.752 121.125 120.400 -0.045 0.000 2.120 244 K HA 0.191 4.514 4.320 0.005 0.000 0.245 244 K C -0.063 176.529 176.600 -0.014 0.000 1.024 244 K CA -0.460 55.802 56.287 -0.041 0.000 0.906 244 K CB 0.470 32.946 32.500 -0.040 0.000 1.051 244 K HN 0.356 nan 8.250 nan 0.000 0.491 245 F N 1.468 121.323 119.950 -0.159 0.000 2.518 245 F HA 0.070 4.600 4.527 0.004 0.000 0.359 245 F C 0.050 175.846 175.800 -0.007 0.000 1.118 245 F CA 0.468 58.428 58.000 -0.067 0.000 1.287 245 F CB 0.557 39.477 39.000 -0.133 0.000 1.132 245 F HN 0.548 nan 8.300 nan 0.000 0.587 246 S N 5.362 120.409 115.700 -1.088 0.000 2.565 246 S HA 0.336 4.808 4.470 0.005 0.000 0.269 246 S C 0.060 174.068 174.600 -0.987 0.000 1.153 246 S CA -0.944 56.713 58.200 -0.905 0.000 0.835 246 S CB 1.451 64.439 63.200 -0.355 0.000 1.122 246 S HN 0.794 nan 8.310 nan 0.000 0.462 247 M N 1.948 121.223 119.600 -0.542 0.000 2.175 247 M HA 0.013 4.495 4.480 0.005 0.000 0.264 247 M C 2.013 178.236 176.300 -0.129 0.000 1.063 247 M CA 2.198 57.354 55.300 -0.241 0.000 1.119 247 M CB -1.020 31.543 32.600 -0.062 0.000 1.377 247 M HN 0.936 nan 8.290 nan 0.000 0.415 248 E N -1.676 118.445 120.200 -0.132 0.000 2.152 248 E HA -0.199 4.154 4.350 0.005 0.000 0.192 248 E C 2.087 178.650 176.600 -0.062 0.000 0.983 248 E CA 0.630 56.989 56.400 -0.068 0.000 0.818 248 E CB -0.481 29.182 29.700 -0.063 0.000 0.758 248 E HN 0.214 nan 8.360 nan 0.000 0.467 249 R N 1.114 121.541 120.500 -0.122 0.000 2.115 249 R HA 0.033 4.376 4.340 0.005 0.000 0.230 249 R C 2.041 178.327 176.300 -0.023 0.000 1.111 249 R CA 1.462 57.505 56.100 -0.095 0.000 0.976 249 R CB -0.705 29.507 30.300 -0.147 0.000 0.870 249 R HN 0.357 nan 8.270 nan 0.000 0.445 250 A N 0.446 123.279 122.820 0.021 0.000 1.897 250 A HA -0.018 4.305 4.320 0.005 0.000 0.215 250 A C 2.380 180.101 177.584 0.227 0.000 1.181 250 A CA 0.741 52.933 52.037 0.258 0.000 0.620 250 A CB -0.436 18.806 19.000 0.405 0.000 0.821 250 A HN 0.281 nan 8.150 nan 0.000 0.443 251 L N -0.582 120.720 121.223 0.132 0.000 2.083 251 L HA -0.202 4.141 4.340 0.005 0.000 0.209 251 L C 2.650 179.589 176.870 0.115 0.000 1.083 251 L CA 1.785 56.696 54.840 0.118 0.000 0.752 251 L CB -0.456 41.643 42.059 0.067 0.000 0.899 251 L HN 0.601 nan 8.230 nan 0.000 0.433 252 E N 0.318 120.577 120.200 0.097 0.000 2.047 252 E HA -0.229 4.124 4.350 0.005 0.000 0.191 252 E C 2.265 179.011 176.600 0.244 0.000 0.987 252 E CA 0.938 57.422 56.400 0.139 0.000 0.799 252 E CB 0.119 29.881 29.700 0.103 0.000 0.752 252 E HN 0.224 nan 8.360 nan 0.000 0.449 253 L N 1.772 123.070 121.223 0.126 0.000 2.083 253 L HA -0.175 4.168 4.340 0.005 0.000 0.209 253 L C 2.418 179.431 176.870 0.239 0.000 1.083 253 L CA 1.724 56.556 54.840 -0.014 0.000 0.752 253 L CB -0.838 40.837 42.059 -0.639 0.000 0.899 253 L HN 0.117 nan 8.230 nan 0.000 0.433 254 K N -0.731 119.839 120.400 0.283 0.000 2.103 254 K HA -0.206 4.117 4.320 0.005 0.000 0.207 254 K C 1.964 178.697 176.600 0.222 0.000 1.048 254 K CA 1.156 57.631 56.287 0.313 0.000 0.930 254 K CB -0.089 32.568 32.500 0.263 0.000 0.716 254 K HN 0.127 nan 8.250 nan 0.000 0.444 255 L N 0.548 121.854 121.223 0.140 0.000 2.349 255 L HA -0.151 4.191 4.340 0.005 0.000 0.220 255 L C 1.489 178.290 176.870 -0.116 0.000 1.130 255 L CA 1.562 56.385 54.840 -0.027 0.000 0.791 255 L CB -0.594 41.375 42.059 -0.150 0.000 0.918 255 L HN 0.258 nan 8.230 nan 0.000 0.444 256 Y N -2.688 117.676 120.300 0.108 0.000 2.503 256 Y HA 0.275 4.827 4.550 0.002 0.000 0.277 256 Y C 1.217 177.199 175.900 0.136 0.000 1.102 256 Y CA 0.260 58.412 58.100 0.086 0.000 1.261 256 Y CB 0.564 39.015 38.460 -0.014 0.000 1.096 256 Y HN 0.077 nan 8.280 nan 0.000 0.546 257 S N -1.287 114.622 115.700 0.347 0.000 2.579 257 S HA 0.251 4.724 4.470 0.005 0.000 0.290 257 S C -2.750 172.007 174.600 0.262 0.000 1.123 257 S CA -1.070 57.299 58.200 0.283 0.000 0.894 257 S CB 1.156 64.523 63.200 0.280 0.000 1.095 257 S HN -0.229 nan 8.310 nan 0.000 0.450 258 P HA 0.126 nan 4.420 nan 0.000 0.239 258 P C 1.142 178.517 177.300 0.124 0.000 1.184 258 P CA 0.839 64.050 63.100 0.186 0.000 0.760 258 P CB -0.026 31.791 31.700 0.194 0.000 0.884 259 A N -1.022 121.804 122.820 0.010 0.000 1.972 259 A HA -0.141 4.182 4.320 0.005 0.000 0.219 259 A C 1.313 178.653 177.584 -0.406 0.000 1.169 259 A CA 1.318 53.196 52.037 -0.266 0.000 0.635 259 A CB -1.457 17.312 19.000 -0.385 0.000 0.810 259 A HN 0.168 nan 8.150 nan 0.000 0.446 260 F N 0.004 120.012 119.950 0.096 0.000 2.639 260 F HA 0.282 4.812 4.527 0.004 0.000 0.300 260 F C 1.227 177.268 175.800 0.403 0.000 1.109 260 F CA -0.138 57.936 58.000 0.123 0.000 1.335 260 F CB -0.087 38.924 39.000 0.018 0.000 1.014 260 F HN 0.033 nan 8.300 nan 0.000 0.537 261 S N 1.193 117.112 115.700 0.367 0.000 2.549 261 S HA 0.253 4.726 4.470 0.005 0.000 0.283 261 S C -0.203 174.543 174.600 0.243 0.000 1.320 261 S CA -0.546 57.824 58.200 0.284 0.000 1.058 261 S CB 0.248 63.568 63.200 0.200 0.000 0.882 261 S HN 0.068 nan 8.310 nan 0.000 0.498 262 L N 6.731 128.047 121.223 0.156 0.000 2.295 262 L HA 0.417 4.760 4.340 0.005 0.000 0.288 262 L C 0.083 176.935 176.870 -0.030 0.000 1.079 262 L CA 0.167 55.016 54.840 0.016 0.000 0.830 262 L CB 0.325 42.386 42.059 0.003 0.000 1.200 262 L HN 0.572 nan 8.230 nan 0.000 0.438 263 V N 0.840 120.690 119.914 -0.107 0.000 3.155 263 V HA 0.569 4.692 4.120 0.005 0.000 0.313 263 V C -0.539 175.484 176.094 -0.119 0.000 1.162 263 V CA -1.134 61.088 62.300 -0.130 0.000 1.048 263 V CB 1.934 33.594 31.823 -0.271 0.000 1.092 263 V HN 0.403 nan 8.190 nan 0.000 0.447 264 F N 2.317 122.180 119.950 -0.145 0.000 2.405 264 F HA 0.763 5.293 4.527 0.004 0.000 0.358 264 F C 0.634 176.433 175.800 -0.002 0.000 1.151 264 F CA -0.044 57.940 58.000 -0.027 0.000 1.161 264 F CB -0.121 38.944 39.000 0.109 0.000 1.245 264 F HN 0.941 nan 8.300 nan 0.000 0.545 265 A N 4.980 127.600 122.820 -0.333 0.000 2.293 265 A HA 0.211 4.534 4.320 0.005 0.000 0.302 265 A C 1.126 178.706 177.584 -0.006 0.000 1.119 265 A CA -0.402 51.571 52.037 -0.108 0.000 0.823 265 A CB 0.266 19.159 19.000 -0.178 0.000 1.097 265 A HN 0.898 nan 8.150 nan 0.000 0.491 266 H N 1.243 120.401 119.070 0.147 0.000 2.333 266 H HA -0.105 4.454 4.556 0.005 0.000 0.302 266 H C 0.228 175.621 175.328 0.109 0.000 1.075 266 H CA 2.084 58.226 56.048 0.158 0.000 1.348 266 H CB 0.201 30.048 29.762 0.141 0.000 1.393 266 H HN 0.842 nan 8.280 nan 0.000 0.509 267 N N 0.313 119.164 118.700 0.251 0.000 2.984 267 N HA -0.196 4.546 4.740 0.005 0.000 0.227 267 N C -0.574 175.139 175.510 0.338 0.000 0.903 267 N CA 1.453 54.610 53.050 0.179 0.000 0.995 267 N CB -1.381 37.133 38.487 0.045 0.000 1.065 267 N HN 0.567 nan 8.380 nan 0.000 0.585 268 D N -0.285 120.405 120.400 0.484 0.000 3.285 268 D HA 0.133 4.775 4.640 0.005 0.000 0.314 268 D C -0.776 175.690 176.300 0.276 0.000 1.601 268 D CA -0.390 53.817 54.000 0.346 0.000 0.772 268 D CB -0.264 40.724 40.800 0.313 0.000 1.312 268 D HN 0.078 nan 8.370 nan 0.000 0.550 269 L N 2.052 123.374 121.223 0.165 0.000 2.416 269 L HA 0.279 4.622 4.340 0.005 0.000 0.243 269 L C 0.292 177.175 176.870 0.021 0.000 1.373 269 L CA 0.340 55.066 54.840 -0.190 0.000 1.227 269 L CB -0.419 41.467 42.059 -0.289 0.000 1.428 269 L HN 0.245 nan 8.230 nan 0.000 0.425 270 Q N 1.135 120.938 119.800 0.005 0.000 2.199 270 Q HA 0.114 4.457 4.340 0.005 0.000 0.232 270 Q C 0.853 176.871 176.000 0.030 0.000 0.969 270 Q CA -0.266 55.562 55.803 0.042 0.000 0.925 270 Q CB 0.971 29.732 28.738 0.037 0.000 1.198 270 Q HN 0.639 nan 8.270 nan 0.000 0.494 271 E N 2.116 122.331 120.200 0.026 0.000 2.130 271 E HA -0.272 4.081 4.350 0.005 0.000 0.196 271 E C 0.728 177.332 176.600 0.008 0.000 0.998 271 E CA 1.580 57.981 56.400 0.002 0.000 0.806 271 E CB -0.374 29.298 29.700 -0.047 0.000 0.738 271 E HN 0.609 nan 8.360 nan 0.000 0.459 272 N N 1.037 119.754 118.700 0.029 0.000 2.459 272 N HA -0.042 4.701 4.740 0.005 0.000 0.181 272 N C 0.657 176.162 175.510 -0.007 0.000 1.046 272 N CA 0.560 53.622 53.050 0.020 0.000 0.904 272 N CB -0.105 38.403 38.487 0.035 0.000 0.964 272 N HN 0.214 nan 8.380 nan 0.000 0.444 273 N N 0.345 119.031 118.700 -0.023 0.000 2.270 273 N HA 0.161 4.904 4.740 0.005 0.000 0.198 273 N C -0.489 174.976 175.510 -0.076 0.000 1.117 273 N CA 0.104 53.126 53.050 -0.046 0.000 0.845 273 N CB 0.659 39.119 38.487 -0.044 0.000 0.980 273 N HN 0.178 nan 8.380 nan 0.000 0.486 274 L N 1.474 122.666 121.223 -0.052 0.000 2.318 274 L HA 0.445 4.788 4.340 0.005 0.000 0.277 274 L C -0.573 176.281 176.870 -0.028 0.000 1.008 274 L CA -0.348 54.464 54.840 -0.048 0.000 0.846 274 L CB 1.442 43.479 42.059 -0.036 0.000 1.220 274 L HN -0.229 nan 8.230 nan 0.000 0.423 275 L N 3.127 124.333 121.223 -0.029 0.000 2.295 275 L HA 0.416 4.759 4.340 0.005 0.000 0.285 275 L C 0.002 176.865 176.870 -0.013 0.000 1.035 275 L CA -0.615 54.211 54.840 -0.024 0.000 0.806 275 L CB 1.646 43.676 42.059 -0.049 0.000 1.214 275 L HN 0.525 nan 8.230 nan 0.000 0.426 276 Q N 3.017 122.817 119.800 -0.000 0.000 2.377 276 Q HA 0.222 4.564 4.340 0.005 0.000 0.249 276 Q C 0.113 176.124 176.000 0.018 0.000 1.005 276 Q CA -0.377 55.434 55.803 0.012 0.000 0.912 276 Q CB 0.980 29.732 28.738 0.023 0.000 1.223 276 Q HN 0.723 nan 8.270 nan 0.000 0.459 277 T N 0.274 114.838 114.554 0.017 0.000 2.833 277 T HA 0.112 4.465 4.350 0.005 0.000 0.292 277 T C 0.966 175.685 174.700 0.032 0.000 1.031 277 T CA -0.011 62.104 62.100 0.025 0.000 0.937 277 T CB 0.644 69.524 68.868 0.021 0.000 1.256 277 T HN 0.600 nan 8.240 nan 0.000 0.551 278 Q N 0.544 120.365 119.800 0.034 0.000 2.084 278 Q HA -0.071 4.272 4.340 0.005 0.000 0.202 278 Q C 1.441 177.458 176.000 0.028 0.000 0.978 278 Q CA 2.327 58.150 55.803 0.033 0.000 0.844 278 Q CB -0.528 28.230 28.738 0.033 0.000 0.898 278 Q HN 0.833 nan 8.270 nan 0.000 0.426 279 N N -0.790 117.925 118.700 0.025 0.000 2.171 279 N HA 0.197 4.940 4.740 0.005 0.000 0.212 279 N C -1.146 174.376 175.510 0.020 0.000 1.184 279 N CA 0.247 53.309 53.050 0.021 0.000 0.888 279 N CB 0.546 39.043 38.487 0.017 0.000 1.038 279 N HN 0.444 nan 8.380 nan 0.000 0.517 280 N N -0.896 117.817 118.700 0.021 0.000 3.348 280 N HA 0.265 5.008 4.740 0.005 0.000 0.233 280 N C -1.921 173.597 175.510 0.014 0.000 1.440 280 N CA -0.824 52.236 53.050 0.017 0.000 0.887 280 N CB 1.153 39.646 38.487 0.009 0.000 1.410 280 N HN -0.211 nan 8.380 nan 0.000 0.502 281 I N 0.539 121.113 120.570 0.006 0.000 2.336 281 I HA 0.408 4.580 4.170 0.005 0.000 0.292 281 I C 0.118 176.231 176.117 -0.006 0.000 0.991 281 I CA -0.709 60.589 61.300 -0.003 0.000 1.227 281 I CB 1.074 39.067 38.000 -0.012 0.000 1.366 281 I HN 0.337 nan 8.210 nan 0.000 0.466 282 R N 6.252 126.750 120.500 -0.005 0.000 2.604 282 R HA 0.652 4.994 4.340 0.005 0.000 0.287 282 R C -0.819 175.482 176.300 0.001 0.000 0.970 282 R CA -0.925 55.181 56.100 0.010 0.000 0.946 282 R CB 2.024 32.334 30.300 0.018 0.000 1.127 282 R HN 0.535 nan 8.270 nan 0.000 0.473 283 M N 3.766 123.388 119.600 0.036 0.000 2.233 283 M HA 0.450 4.933 4.480 0.005 0.000 0.355 283 M C 0.185 176.500 176.300 0.025 0.000 1.191 283 M CA -0.332 54.959 55.300 -0.016 0.000 1.101 283 M CB 1.115 33.719 32.600 0.007 0.000 1.592 283 M HN 0.553 nan 8.290 nan 0.000 0.461 284 I N -2.092 118.420 120.570 -0.097 0.000 3.322 284 I HA 0.698 4.871 4.170 0.005 0.000 0.313 284 I C -0.925 175.087 176.117 -0.176 0.000 1.129 284 I CA -1.015 60.252 61.300 -0.056 0.000 0.963 284 I CB 1.988 40.016 38.000 0.045 0.000 1.273 284 I HN 0.639 nan 8.210 nan 0.000 0.473 285 D N 1.073 121.460 120.400 -0.021 0.000 3.729 285 D HA -0.231 4.412 4.640 0.005 0.000 0.242 285 D C -1.127 175.071 176.300 -0.169 0.000 1.091 285 D CA 0.885 54.889 54.000 0.007 0.000 1.096 285 D CB -0.998 39.829 40.800 0.045 0.000 0.901 285 D HN 0.651 nan 8.370 nan 0.000 0.416 286 Y N 0.472 120.828 120.300 0.094 0.000 2.708 286 Y HA 0.174 4.727 4.550 0.004 0.000 0.287 286 Y C 1.876 177.748 175.900 -0.046 0.000 1.145 286 Y CA 0.303 58.375 58.100 -0.047 0.000 1.249 286 Y CB 0.223 38.758 38.460 0.126 0.000 1.152 286 Y HN 0.411 nan 8.280 nan 0.000 0.532 287 E N -0.830 119.363 120.200 -0.010 0.000 2.478 287 E HA -0.173 4.180 4.350 0.005 0.000 0.198 287 E C 0.150 176.559 176.600 -0.318 0.000 1.046 287 E CA 1.283 57.584 56.400 -0.165 0.000 0.870 287 E CB -0.147 29.403 29.700 -0.250 0.000 0.818 287 E HN 0.541 nan 8.360 nan 0.000 0.527 288 Y N 0.548 120.875 120.300 0.044 0.000 2.481 288 Y HA 0.340 4.892 4.550 0.005 0.000 0.247 288 Y C 0.438 176.273 175.900 -0.108 0.000 1.151 288 Y CA -0.508 57.605 58.100 0.022 0.000 1.238 288 Y CB 0.705 39.234 38.460 0.114 0.000 1.179 288 Y HN -0.108 nan 8.280 nan 0.000 0.524 289 S N 1.494 117.175 115.700 -0.031 0.000 2.562 289 S HA 0.593 5.066 4.470 0.005 0.000 0.281 289 S C 0.211 174.551 174.600 -0.434 0.000 1.333 289 S CA 0.194 58.278 58.200 -0.193 0.000 1.052 289 S CB 0.600 63.826 63.200 0.043 0.000 0.884 289 S HN 0.393 nan 8.310 nan 0.000 0.506 290 A N 2.282 124.602 122.820 -0.834 0.000 2.549 290 A HA 0.409 4.732 4.320 0.005 0.000 0.297 290 A C -0.848 176.317 177.584 -0.698 0.000 0.983 290 A CA -0.942 50.623 52.037 -0.787 0.000 0.654 290 A CB 0.281 19.068 19.000 -0.355 0.000 1.319 290 A HN 0.531 nan 8.150 nan 0.000 0.428 291 I N 1.801 122.134 120.570 -0.395 0.000 2.993 291 I HA 0.100 4.273 4.170 0.005 0.000 0.301 291 I C 0.574 176.522 176.117 -0.281 0.000 1.229 291 I CA 1.305 62.477 61.300 -0.215 0.000 1.435 291 I CB -0.079 37.903 38.000 -0.031 0.000 1.328 291 I HN 0.783 nan 8.210 nan 0.000 0.584 292 N N 3.398 121.925 118.700 -0.288 0.000 3.348 292 N HA 0.275 5.018 4.740 0.005 0.000 0.233 292 N C -1.215 174.117 175.510 -0.298 0.000 1.440 292 N CA -0.584 52.271 53.050 -0.325 0.000 0.887 292 N CB 0.596 38.913 38.487 -0.283 0.000 1.410 292 N HN 0.083 nan 8.380 nan 0.000 0.502 293 F N 2.030 121.885 119.950 -0.159 0.000 2.578 293 F HA 0.253 4.783 4.527 0.005 0.000 0.381 293 F C 1.917 177.477 175.800 -0.401 0.000 1.069 293 F CA 0.341 58.213 58.000 -0.212 0.000 1.231 293 F CB 0.136 39.024 39.000 -0.187 0.000 1.086 293 F HN 0.682 nan 8.300 nan 0.000 0.564 294 A N 3.812 126.562 122.820 -0.116 0.000 1.927 294 A HA -0.196 4.127 4.320 0.005 0.000 0.220 294 A C 2.468 179.867 177.584 -0.308 0.000 1.185 294 A CA 2.092 54.034 52.037 -0.159 0.000 0.639 294 A CB -1.425 17.616 19.000 0.068 0.000 0.820 294 A HN 0.915 nan 8.150 nan 0.000 0.451 295 G N -0.784 107.636 108.800 -0.633 0.000 2.422 295 G HA2 -0.010 3.953 3.960 0.005 0.000 0.218 295 G HA3 -0.010 3.953 3.960 0.005 0.000 0.218 295 G C 1.737 176.161 174.900 -0.794 0.000 1.146 295 G CA 1.487 46.058 45.100 -0.882 0.000 0.769 295 G HN 0.864 nan 8.290 nan 0.000 0.547 296 A N 0.870 123.152 122.820 -0.897 0.000 1.883 296 A HA -0.108 4.215 4.320 0.005 0.000 0.217 296 A C 2.130 179.626 177.584 -0.147 0.000 1.186 296 A CA 2.244 54.113 52.037 -0.280 0.000 0.624 296 A CB -0.588 18.347 19.000 -0.108 0.000 0.822 296 A HN 0.326 nan 8.150 nan 0.000 0.444 297 D N -0.150 120.163 120.400 -0.144 0.000 2.097 297 D HA -0.106 4.537 4.640 0.005 0.000 0.195 297 D C 1.813 178.055 176.300 -0.097 0.000 0.989 297 D CA 1.245 55.232 54.000 -0.023 0.000 0.827 297 D CB -0.243 40.639 40.800 0.135 0.000 0.966 297 D HN 0.485 nan 8.370 nan 0.000 0.456 298 I N 0.436 120.862 120.570 -0.240 0.000 2.179 298 I HA -0.250 3.923 4.170 0.005 0.000 0.242 298 I C 2.404 178.107 176.117 -0.690 0.000 1.088 298 I CA 1.140 62.119 61.300 -0.534 0.000 1.357 298 I CB -0.275 37.369 38.000 -0.593 0.000 1.051 298 I HN -0.012 nan 8.210 nan 0.000 0.409 299 A N 0.532 123.144 122.820 -0.346 0.000 2.015 299 A HA -0.235 4.087 4.320 0.005 0.000 0.219 299 A C 1.989 179.575 177.584 0.002 0.000 1.163 299 A CA 2.113 54.094 52.037 -0.093 0.000 0.646 299 A CB -0.831 18.232 19.000 0.106 0.000 0.806 299 A HN 0.504 nan 8.150 nan 0.000 0.448 300 N N -1.459 117.238 118.700 -0.005 0.000 2.135 300 N HA -0.199 4.544 4.740 0.005 0.000 0.186 300 N C 1.621 177.189 175.510 0.097 0.000 1.027 300 N CA 1.711 54.819 53.050 0.098 0.000 0.849 300 N CB -0.438 38.146 38.487 0.161 0.000 1.002 300 N HN 0.486 nan 8.380 nan 0.000 0.425 301 Y N 0.230 120.461 120.300 -0.115 0.000 2.114 301 Y HA -0.226 4.326 4.550 0.003 0.000 0.282 301 Y C 1.616 177.568 175.900 0.087 0.000 1.165 301 Y CA 1.702 59.745 58.100 -0.094 0.000 1.148 301 Y CB -0.682 37.618 38.460 -0.265 0.000 0.972 301 Y HN 0.040 nan 8.280 nan 0.000 0.504 302 F N -0.379 119.420 119.950 -0.252 0.000 2.126 302 F HA -0.268 4.261 4.527 0.003 0.000 0.299 302 F C 2.804 178.452 175.800 -0.252 0.000 1.096 302 F CA 1.090 58.776 58.000 -0.523 0.000 1.255 302 F CB -1.620 37.045 39.000 -0.559 0.000 0.997 302 F HN 0.182 nan 8.300 nan 0.000 0.479 303 C N -0.090 119.350 119.300 0.233 0.000 2.425 303 C HA -0.137 4.325 4.460 0.005 0.000 0.277 303 C C 2.535 177.688 174.990 0.271 0.000 1.280 303 C CA 0.646 59.846 59.018 0.303 0.000 1.744 303 C CB -0.880 27.000 27.740 0.233 0.000 1.989 303 C HN 0.373 nan 8.230 nan 0.000 0.491 304 E N -0.149 120.172 120.200 0.202 0.000 2.401 304 E HA -0.147 4.206 4.350 0.005 0.000 0.199 304 E C 1.498 178.094 176.600 -0.006 0.000 1.023 304 E CA 0.911 57.406 56.400 0.159 0.000 0.859 304 E CB -0.382 29.346 29.700 0.047 0.000 0.780 304 E HN 0.794 nan 8.360 nan 0.000 0.523 305 Y N 0.225 120.387 120.300 -0.229 0.000 2.315 305 Y HA -0.150 4.403 4.550 0.006 0.000 0.288 305 Y C 2.206 177.965 175.900 -0.235 0.000 1.154 305 Y CA 0.673 58.613 58.100 -0.266 0.000 1.229 305 Y CB -0.100 38.147 38.460 -0.355 0.000 0.980 305 Y HN 0.038 nan 8.280 nan 0.000 0.540 306 I N -1.965 118.507 120.570 -0.163 0.000 2.584 306 I HA -0.174 3.999 4.170 0.005 0.000 0.255 306 I C -0.404 175.469 176.117 -0.407 0.000 1.145 306 I CA 0.462 61.515 61.300 -0.410 0.000 1.462 306 I CB -0.020 37.482 38.000 -0.829 0.000 1.102 306 I HN -0.034 nan 8.210 nan 0.000 0.433 307 Y N 0.629 120.951 120.300 0.037 0.000 2.331 307 Y HA 0.429 4.982 4.550 0.005 0.000 0.338 307 Y C -0.329 175.324 175.900 -0.413 0.000 0.992 307 Y CA -1.459 56.604 58.100 -0.061 0.000 1.121 307 Y CB 0.684 39.126 38.460 -0.031 0.000 1.184 307 Y HN -0.144 nan 8.280 nan 0.000 0.469 308 D N 2.165 122.488 120.400 -0.129 0.000 2.381 308 D HA 0.181 4.824 4.640 0.005 0.000 0.235 308 D C -0.740 175.502 176.300 -0.098 0.000 1.068 308 D CA -0.648 53.240 54.000 -0.185 0.000 0.832 308 D CB 0.727 41.512 40.800 -0.026 0.000 1.101 308 D HN 0.471 nan 8.370 nan 0.000 0.515 309 Y N 1.142 121.557 120.300 0.192 0.000 2.493 309 Y HA 0.183 4.735 4.550 0.005 0.000 0.275 309 Y C 1.099 177.106 175.900 0.178 0.000 1.183 309 Y CA -0.544 57.683 58.100 0.212 0.000 1.258 309 Y CB 0.048 38.545 38.460 0.063 0.000 1.108 309 Y HN 0.328 nan 8.280 nan 0.000 0.521 310 C N 0.977 120.407 119.300 0.216 0.000 2.560 310 C HA 0.561 5.024 4.460 0.005 0.000 0.506 310 C C 0.658 175.736 174.990 0.146 0.000 1.116 310 C CA -0.496 58.619 59.018 0.161 0.000 1.425 310 C CB -1.747 26.054 27.740 0.101 0.000 1.543 310 C HN 0.329 nan 8.230 nan 0.000 0.586 311 S N 0.458 116.276 115.700 0.195 0.000 2.547 311 S HA 0.380 4.853 4.470 0.005 0.000 0.281 311 S C 0.014 174.749 174.600 0.226 0.000 1.118 311 S CA -0.346 57.947 58.200 0.156 0.000 0.947 311 S CB 1.114 64.383 63.200 0.116 0.000 1.053 311 S HN 0.666 nan 8.310 nan 0.000 0.482 312 E N 2.019 122.323 120.200 0.173 0.000 2.499 312 E HA 0.145 4.498 4.350 0.005 0.000 0.199 312 E C -0.478 176.254 176.600 0.219 0.000 1.016 312 E CA -0.039 56.512 56.400 0.251 0.000 0.933 312 E CB 0.414 30.205 29.700 0.151 0.000 1.050 312 E HN 0.587 nan 8.360 nan 0.000 0.462 313 K N -0.063 120.334 120.400 -0.006 0.000 2.385 313 K HA 0.353 4.676 4.320 0.005 0.000 0.248 313 K C -0.326 175.845 176.600 -0.715 0.000 0.955 313 K CA -0.901 55.227 56.287 -0.265 0.000 0.816 313 K CB 1.521 33.926 32.500 -0.159 0.000 1.250 313 K HN -0.233 nan 8.250 nan 0.000 0.434 314 Q N 1.579 120.845 119.800 -0.891 0.000 2.310 314 Q HA -0.027 4.316 4.340 0.005 0.000 0.315 314 Q C -1.542 174.131 176.000 -0.544 0.000 1.081 314 Q CA -0.721 54.564 55.803 -0.864 0.000 0.981 314 Q CB 0.153 28.609 28.738 -0.470 0.000 1.184 314 Q HN 0.489 nan 8.270 nan 0.000 0.389 315 P HA 0.023 nan 4.420 nan 0.000 0.249 315 P C -1.048 176.007 177.300 -0.409 0.000 1.583 315 P CA -0.106 62.683 63.100 -0.519 0.000 0.988 315 P CB 0.093 31.532 31.700 -0.434 0.000 1.530 316 Y N -1.770 118.420 120.300 -0.183 0.000 4.134 316 Y HA -0.205 4.348 4.550 0.004 0.000 0.234 316 Y C 0.051 176.071 175.900 0.200 0.000 1.200 316 Y CA 0.669 58.762 58.100 -0.012 0.000 1.958 316 Y CB -3.097 35.370 38.460 0.012 0.000 1.605 316 Y HN 0.240 nan 8.280 nan 0.000 0.690 317 F N -2.123 117.901 119.950 0.124 0.000 2.704 317 F HA 0.715 5.245 4.527 0.004 0.000 0.312 317 F C -1.294 174.627 175.800 0.202 0.000 1.108 317 F CA -2.082 56.057 58.000 0.231 0.000 1.005 317 F CB 1.082 40.319 39.000 0.396 0.000 1.277 317 F HN -0.178 nan 8.300 nan 0.000 0.445 318 K N 2.943 123.537 120.400 0.325 0.000 2.208 318 K HA 0.809 5.132 4.320 0.005 0.000 0.247 318 K C -1.601 175.261 176.600 0.435 0.000 0.953 318 K CA -0.875 55.520 56.287 0.179 0.000 0.837 318 K CB 2.502 35.020 32.500 0.031 0.000 1.131 318 K HN 0.674 nan 8.250 nan 0.000 0.431 319 F N -1.289 118.805 119.950 0.240 0.000 2.581 319 F HA 0.549 5.078 4.527 0.004 0.000 0.311 319 F C -1.295 174.579 175.800 0.124 0.000 1.113 319 F CA -0.985 57.165 58.000 0.251 0.000 0.935 319 F CB 1.690 41.014 39.000 0.540 0.000 1.232 319 F HN 0.232 nan 8.300 nan 0.000 0.445 320 K N 4.199 124.686 120.400 0.144 0.000 2.616 320 K HA 0.163 4.486 4.320 0.005 0.000 0.241 320 K C -0.435 176.220 176.600 0.092 0.000 0.961 320 K CA -0.768 55.565 56.287 0.078 0.000 0.942 320 K CB 1.388 33.879 32.500 -0.015 0.000 1.153 320 K HN 0.855 nan 8.250 nan 0.000 0.452 321 Y N 3.277 123.614 120.300 0.061 0.000 2.256 321 Y HA -0.248 4.305 4.550 0.005 0.000 0.288 321 Y C 1.872 177.743 175.900 -0.049 0.000 1.155 321 Y CA 1.960 60.001 58.100 -0.098 0.000 1.203 321 Y CB 0.505 38.927 38.460 -0.063 0.000 0.980 321 Y HN 0.579 nan 8.280 nan 0.000 0.530 322 E N -1.079 119.175 120.200 0.090 0.000 2.418 322 E HA -0.160 4.192 4.350 0.005 0.000 0.197 322 E C 0.909 177.488 176.600 -0.035 0.000 1.026 322 E CA 1.073 57.489 56.400 0.028 0.000 0.862 322 E CB -0.377 29.356 29.700 0.056 0.000 0.799 322 E HN 0.511 nan 8.360 nan 0.000 0.518 323 D N 0.302 120.673 120.400 -0.048 0.000 2.363 323 D HA -0.054 4.588 4.640 0.005 0.000 0.220 323 D C 0.036 176.293 176.300 -0.072 0.000 0.994 323 D CA 0.065 54.038 54.000 -0.046 0.000 0.890 323 D CB -0.514 40.265 40.800 -0.035 0.000 0.906 323 D HN 0.176 nan 8.370 nan 0.000 0.530 324 Y N 2.706 122.840 120.300 -0.277 0.000 2.895 324 Y HA -0.009 4.543 4.550 0.003 0.000 0.334 324 Y C -1.865 173.793 175.900 -0.403 0.000 1.261 324 Y CA -1.714 56.166 58.100 -0.367 0.000 1.560 324 Y CB 0.233 38.408 38.460 -0.475 0.000 1.253 324 Y HN -0.033 nan 8.280 nan 0.000 0.582 325 P HA -0.034 nan 4.420 nan 0.000 0.264 325 P C -0.210 176.700 177.300 -0.648 0.000 1.183 325 P CA -0.138 62.360 63.100 -1.003 0.000 0.763 325 P CB -0.013 30.694 31.700 -1.656 0.000 0.807 326 C N 1.858 120.931 119.300 -0.379 0.000 2.705 326 C HA 0.151 4.613 4.460 0.005 0.000 0.382 326 C C 2.136 176.971 174.990 -0.258 0.000 1.322 326 C CA -0.466 58.412 59.018 -0.234 0.000 2.290 326 C CB -0.573 27.082 27.740 -0.142 0.000 2.650 326 C HN 0.767 nan 8.230 nan 0.000 0.695 327 E N 0.248 120.349 120.200 -0.165 0.000 2.085 327 E HA -0.266 4.087 4.350 0.005 0.000 0.194 327 E C 2.088 178.616 176.600 -0.121 0.000 0.994 327 E CA 2.026 58.340 56.400 -0.143 0.000 0.801 327 E CB -0.197 29.453 29.700 -0.083 0.000 0.743 327 E HN 0.921 nan 8.360 nan 0.000 0.453 328 E N -0.012 120.135 120.200 -0.089 0.000 2.077 328 E HA -0.211 4.141 4.350 0.005 0.000 0.193 328 E C 2.231 178.799 176.600 -0.053 0.000 0.989 328 E CA 0.915 57.285 56.400 -0.050 0.000 0.800 328 E CB -0.051 29.629 29.700 -0.033 0.000 0.746 328 E HN 0.227 nan 8.360 nan 0.000 0.452 329 L N 1.146 122.307 121.223 -0.104 0.000 2.017 329 L HA -0.136 4.207 4.340 0.005 0.000 0.208 329 L C 2.328 179.140 176.870 -0.097 0.000 1.073 329 L CA 1.668 56.453 54.840 -0.091 0.000 0.745 329 L CB -0.270 41.693 42.059 -0.160 0.000 0.894 329 L HN -0.017 nan 8.230 nan 0.000 0.432 330 R N -0.523 119.796 120.500 -0.302 0.000 2.091 330 R HA -0.176 4.167 4.340 0.005 0.000 0.238 330 R C 2.270 178.608 176.300 0.063 0.000 1.136 330 R CA 1.833 57.721 56.100 -0.353 0.000 0.959 330 R CB -0.264 29.651 30.300 -0.642 0.000 0.856 330 R HN 0.380 nan 8.270 nan 0.000 0.437 331 K N 0.380 120.797 120.400 0.029 0.000 2.057 331 K HA -0.089 4.234 4.320 0.005 0.000 0.206 331 K C 2.129 178.808 176.600 0.131 0.000 1.050 331 K CA 1.067 57.410 56.287 0.093 0.000 0.935 331 K CB -0.170 32.362 32.500 0.054 0.000 0.715 331 K HN 0.127 nan 8.250 nan 0.000 0.439 332 L N 0.276 121.564 121.223 0.109 0.000 2.043 332 L HA -0.235 4.108 4.340 0.005 0.000 0.212 332 L C 2.405 179.373 176.870 0.164 0.000 1.075 332 L CA 1.378 56.286 54.840 0.113 0.000 0.752 332 L CB -0.481 41.634 42.059 0.094 0.000 0.891 332 L HN 0.121 nan 8.230 nan 0.000 0.432 333 F N 1.095 121.108 119.950 0.105 0.000 2.069 333 F HA -0.286 4.242 4.527 0.002 0.000 0.298 333 F C 2.401 178.294 175.800 0.155 0.000 1.113 333 F CA 2.214 60.311 58.000 0.161 0.000 1.214 333 F CB -0.152 39.035 39.000 0.312 0.000 0.978 333 F HN 0.065 nan 8.300 nan 0.000 0.474 334 I N -1.761 119.054 120.570 0.409 0.000 2.676 334 I HA -0.120 4.052 4.170 0.005 0.000 0.259 334 I C 2.000 178.236 176.117 0.198 0.000 1.194 334 I CA 1.436 62.922 61.300 0.310 0.000 1.473 334 I CB -0.523 37.652 38.000 0.293 0.000 1.096 334 I HN 0.039 nan 8.210 nan 0.000 0.443 335 S N 1.312 117.092 115.700 0.132 0.000 2.355 335 S HA -0.089 4.384 4.470 0.005 0.000 0.222 335 S C 2.015 176.632 174.600 0.029 0.000 1.031 335 S CA 1.597 59.845 58.200 0.080 0.000 0.993 335 S CB -0.365 62.874 63.200 0.066 0.000 0.859 335 S HN 0.412 nan 8.310 nan 0.000 0.453 336 V N 0.836 120.741 119.914 -0.015 0.000 2.358 336 V HA -0.172 3.950 4.120 0.005 0.000 0.246 336 V C 1.935 177.960 176.094 -0.115 0.000 1.047 336 V CA 1.792 64.044 62.300 -0.079 0.000 1.035 336 V CB -0.781 30.967 31.823 -0.126 0.000 0.658 336 V HN 0.545 nan 8.190 nan 0.000 0.452 337 Y N 0.740 120.876 120.300 -0.274 0.000 2.070 337 Y HA -0.269 4.282 4.550 0.001 0.000 0.280 337 Y C 2.265 178.096 175.900 -0.115 0.000 1.148 337 Y CA 1.908 59.852 58.100 -0.261 0.000 1.125 337 Y CB -0.403 37.899 38.460 -0.263 0.000 0.975 337 Y HN 0.122 nan 8.280 nan 0.000 0.492 338 L N -0.679 120.544 121.223 0.000 0.000 2.042 338 L HA -0.275 4.068 4.340 0.005 0.000 0.210 338 L C 2.509 179.310 176.870 -0.115 0.000 1.076 338 L CA 1.650 56.459 54.840 -0.053 0.000 0.749 338 L CB -0.791 41.323 42.059 0.092 0.000 0.893 338 L HN 0.206 nan 8.230 nan 0.000 0.432 339 S N -0.657 114.993 115.700 -0.083 0.000 2.383 339 S HA -0.270 4.203 4.470 0.005 0.000 0.229 339 S C 1.837 176.367 174.600 -0.117 0.000 1.030 339 S CA 1.550 59.704 58.200 -0.077 0.000 1.002 339 S CB -0.201 62.967 63.200 -0.054 0.000 0.829 339 S HN 0.400 nan 8.310 nan 0.000 0.467 340 Q N 1.581 121.272 119.800 -0.182 0.000 2.049 340 Q HA -0.099 4.244 4.340 0.005 0.000 0.198 340 Q C 2.254 178.125 176.000 -0.216 0.000 0.971 340 Q CA 2.379 58.063 55.803 -0.198 0.000 0.833 340 Q CB -0.904 27.687 28.738 -0.244 0.000 0.896 340 Q HN 0.636 nan 8.270 nan 0.000 0.434 341 T N -1.768 112.590 114.554 -0.327 0.000 2.857 341 T HA -0.016 4.337 4.350 0.005 0.000 0.266 341 T C 1.754 176.371 174.700 -0.139 0.000 1.048 341 T CA 1.204 63.144 62.100 -0.266 0.000 1.139 341 T CB -0.243 68.387 68.868 -0.397 0.000 0.874 341 T HN 0.276 nan 8.240 nan 0.000 0.455 342 L N -0.381 120.772 121.223 -0.117 0.000 2.416 342 L HA 0.214 4.557 4.340 0.005 0.000 0.216 342 L C 0.860 177.700 176.870 -0.049 0.000 1.098 342 L CA 0.073 54.879 54.840 -0.058 0.000 0.840 342 L CB -0.285 41.756 42.059 -0.031 0.000 0.981 342 L HN 0.198 nan 8.230 nan 0.000 0.462 343 Q N 1.230 120.992 119.800 -0.063 0.000 2.481 343 Q HA -0.177 4.166 4.340 0.005 0.000 0.283 343 Q C -0.273 175.707 176.000 -0.032 0.000 1.292 343 Q CA 1.151 56.925 55.803 -0.049 0.000 0.819 343 Q CB -1.613 27.101 28.738 -0.041 0.000 1.202 343 Q HN 0.813 nan 8.270 nan 0.000 0.446 344 E N -2.071 118.111 120.200 -0.030 0.000 2.458 344 E HA 0.485 4.837 4.350 0.005 0.000 0.278 344 E C -0.623 175.969 176.600 -0.013 0.000 1.004 344 E CA -1.008 55.382 56.400 -0.016 0.000 0.823 344 E CB 0.945 30.641 29.700 -0.007 0.000 1.396 344 E HN 0.088 nan 8.360 nan 0.000 0.463 345 Q N 1.524 121.321 119.800 -0.005 0.000 2.381 345 Q HA 0.263 4.606 4.340 0.005 0.000 0.243 345 Q C -1.179 174.827 176.000 0.009 0.000 1.154 345 Q CA -0.296 55.507 55.803 -0.000 0.000 0.899 345 Q CB 0.615 29.354 28.738 0.002 0.000 1.396 345 Q HN 0.348 nan 8.270 nan 0.000 0.485 346 V N 5.481 125.401 119.914 0.010 0.000 2.459 346 V HA 0.552 4.675 4.120 0.005 0.000 0.295 346 V C -0.013 176.099 176.094 0.031 0.000 1.029 346 V CA -0.528 61.788 62.300 0.026 0.000 0.874 346 V CB 1.627 33.471 31.823 0.035 0.000 0.985 346 V HN 0.822 nan 8.190 nan 0.000 0.438 347 M N 4.249 123.873 119.600 0.039 0.000 2.593 347 M HA 0.430 4.913 4.480 0.005 0.000 0.290 347 M C -2.131 174.201 176.300 0.053 0.000 1.244 347 M CA -1.682 53.642 55.300 0.040 0.000 0.857 347 M CB 2.627 35.245 32.600 0.030 0.000 1.738 347 M HN 0.209 nan 8.290 nan 0.000 0.461 348 P HA -0.117 nan 4.420 nan 0.000 0.217 348 P C 1.006 178.343 177.300 0.061 0.000 1.148 348 P CA 1.485 64.623 63.100 0.062 0.000 0.828 348 P CB 0.123 31.853 31.700 0.050 0.000 0.783 349 S N -0.984 114.743 115.700 0.045 0.000 2.370 349 S HA -0.172 4.300 4.470 0.005 0.000 0.226 349 S C 0.981 175.607 174.600 0.044 0.000 1.033 349 S CA 1.004 59.225 58.200 0.036 0.000 1.011 349 S CB -0.794 62.420 63.200 0.024 0.000 0.852 349 S HN 0.378 nan 8.310 nan 0.000 0.457 350 Q N 0.747 120.580 119.800 0.055 0.000 2.421 350 Q HA 0.091 4.433 4.340 0.005 0.000 0.255 350 Q C 1.222 177.277 176.000 0.092 0.000 1.013 350 Q CA -0.166 55.674 55.803 0.062 0.000 0.895 350 Q CB 0.317 29.091 28.738 0.061 0.000 1.271 350 Q HN 0.160 nan 8.270 nan 0.000 0.460 351 Q N 2.218 122.072 119.800 0.090 0.000 2.124 351 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 351 Q C 1.480 177.585 176.000 0.175 0.000 0.977 351 Q CA 1.545 57.426 55.803 0.130 0.000 0.850 351 Q CB -0.147 28.654 28.738 0.105 0.000 0.901 351 Q HN 0.845 nan 8.270 nan 0.000 0.429 352 I N -0.666 119.987 120.570 0.139 0.000 2.315 352 I HA -0.272 3.901 4.170 0.005 0.000 0.251 352 I C 1.377 177.588 176.117 0.156 0.000 1.125 352 I CA 1.039 62.425 61.300 0.144 0.000 1.392 352 I CB 0.089 38.158 38.000 0.115 0.000 1.065 352 I HN 0.141 nan 8.210 nan 0.000 0.424 353 V N 0.480 120.484 119.914 0.149 0.000 2.346 353 V HA -0.271 3.852 4.120 0.005 0.000 0.244 353 V C 2.466 178.648 176.094 0.146 0.000 1.037 353 V CA 2.021 64.407 62.300 0.144 0.000 1.029 353 V CB -1.102 30.797 31.823 0.127 0.000 0.663 353 V HN 0.551 nan 8.190 nan 0.000 0.454 354 H N 0.163 119.276 119.070 0.072 0.000 2.390 354 H HA -0.181 4.383 4.556 0.012 0.000 0.298 354 H C 2.188 177.552 175.328 0.060 0.000 1.106 354 H CA 2.316 58.391 56.048 0.045 0.000 1.297 354 H CB 0.114 29.894 29.762 0.030 0.000 1.375 354 H HN 0.386 nan 8.280 nan 0.000 0.509 355 I N 0.091 120.724 120.570 0.106 0.000 2.339 355 I HA -0.227 3.946 4.170 0.005 0.000 0.245 355 I C 2.989 179.227 176.117 0.202 0.000 1.096 355 I CA 0.787 62.198 61.300 0.185 0.000 1.408 355 I CB -0.200 38.007 38.000 0.346 0.000 1.092 355 I HN 0.255 nan 8.210 nan 0.000 0.423 356 M N 0.202 119.899 119.600 0.161 0.000 2.117 356 M HA -0.234 4.249 4.480 0.005 0.000 0.262 356 M C 2.408 178.768 176.300 0.100 0.000 1.065 356 M CA 2.071 57.450 55.300 0.133 0.000 1.114 356 M CB -0.209 32.468 32.600 0.128 0.000 1.361 356 M HN 0.191 nan 8.290 nan 0.000 0.408 357 T N 0.335 114.931 114.554 0.070 0.000 2.788 357 T HA -0.161 4.191 4.350 0.005 0.000 0.268 357 T C 1.613 176.322 174.700 0.016 0.000 1.044 357 T CA 1.901 64.035 62.100 0.056 0.000 1.139 357 T CB -0.113 68.767 68.868 0.021 0.000 0.867 357 T HN 0.514 nan 8.240 nan 0.000 0.454 358 K N 0.639 120.994 120.400 -0.076 0.000 2.057 358 K HA 0.109 4.432 4.320 0.005 0.000 0.206 358 K C 2.676 179.350 176.600 0.122 0.000 1.050 358 K CA 1.129 57.340 56.287 -0.126 0.000 0.935 358 K CB -0.331 31.850 32.500 -0.533 0.000 0.715 358 K HN 0.357 nan 8.250 nan 0.000 0.439 359 A N 1.255 124.238 122.820 0.272 0.000 1.902 359 A HA -0.131 4.192 4.320 0.005 0.000 0.217 359 A C 2.382 180.083 177.584 0.196 0.000 1.181 359 A CA 1.467 53.660 52.037 0.261 0.000 0.623 359 A CB -0.777 18.304 19.000 0.134 0.000 0.818 359 A HN 0.075 nan 8.150 nan 0.000 0.443 360 V N 0.448 120.458 119.914 0.161 0.000 2.469 360 V HA -0.234 3.888 4.120 0.005 0.000 0.251 360 V C 2.464 178.708 176.094 0.250 0.000 1.064 360 V CA 2.048 64.463 62.300 0.193 0.000 1.066 360 V CB -0.759 31.139 31.823 0.124 0.000 0.667 360 V HN 0.515 nan 8.190 nan 0.000 0.461 361 E N -0.011 120.300 120.200 0.184 0.000 2.153 361 E HA -0.152 4.200 4.350 0.005 0.000 0.194 361 E C 2.297 178.959 176.600 0.103 0.000 0.988 361 E CA 1.109 57.593 56.400 0.140 0.000 0.811 361 E CB -0.264 29.470 29.700 0.056 0.000 0.746 361 E HN 0.506 nan 8.360 nan 0.000 0.466 362 V N 0.509 120.474 119.914 0.085 0.000 2.427 362 V HA -0.204 3.919 4.120 0.005 0.000 0.248 362 V C 1.896 177.956 176.094 -0.056 0.000 1.051 362 V CA 1.305 63.595 62.300 -0.016 0.000 1.048 362 V CB -0.574 31.196 31.823 -0.088 0.000 0.666 362 V HN 0.153 nan 8.190 nan 0.000 0.456 363 F N 1.213 121.168 119.950 0.008 0.000 2.546 363 F HA -0.140 4.389 4.527 0.003 0.000 0.298 363 F C 2.573 178.381 175.800 0.014 0.000 1.120 363 F CA 1.408 59.404 58.000 -0.008 0.000 1.456 363 F CB -1.037 37.925 39.000 -0.063 0.000 1.088 363 F HN 0.319 nan 8.300 nan 0.000 0.572 364 T N -2.040 112.621 114.554 0.177 0.000 2.833 364 T HA -0.182 4.171 4.350 0.005 0.000 0.269 364 T C 1.939 176.699 174.700 0.100 0.000 1.054 364 T CA 1.105 63.267 62.100 0.103 0.000 1.135 364 T CB -0.686 68.231 68.868 0.081 0.000 0.869 364 T HN 0.345 nan 8.240 nan 0.000 0.466 365 L N 0.115 121.441 121.223 0.171 0.000 2.141 365 L HA 0.040 4.382 4.340 0.005 0.000 0.209 365 L C 2.676 179.745 176.870 0.333 0.000 1.094 365 L CA 0.608 55.638 54.840 0.316 0.000 0.763 365 L CB -0.668 41.507 42.059 0.193 0.000 0.908 365 L HN 0.203 nan 8.230 nan 0.000 0.437 366 I N -0.382 120.291 120.570 0.171 0.000 2.286 366 I HA -0.256 3.917 4.170 0.005 0.000 0.248 366 I C 2.783 178.933 176.117 0.055 0.000 1.115 366 I CA 1.358 62.705 61.300 0.078 0.000 1.392 366 I CB -1.074 36.941 38.000 0.026 0.000 1.065 366 I HN 0.236 nan 8.210 nan 0.000 0.418 367 S N -0.046 115.701 115.700 0.079 0.000 2.355 367 S HA -0.176 4.297 4.470 0.005 0.000 0.222 367 S C 2.081 176.798 174.600 0.195 0.000 1.031 367 S CA 1.051 59.312 58.200 0.102 0.000 0.993 367 S CB -0.270 62.967 63.200 0.061 0.000 0.859 367 S HN 0.419 nan 8.310 nan 0.000 0.453 368 H N 0.765 120.020 119.070 0.308 0.000 2.387 368 H HA 0.052 4.610 4.556 0.004 0.000 0.299 368 H C 2.180 177.665 175.328 0.261 0.000 1.090 368 H CA 1.506 57.737 56.048 0.306 0.000 1.332 368 H CB -0.370 29.628 29.762 0.392 0.000 1.386 368 H HN 0.421 nan 8.280 nan 0.000 0.516 369 I N 0.212 121.002 120.570 0.366 0.000 2.333 369 I HA -0.175 3.998 4.170 0.005 0.000 0.246 369 I C 2.218 178.468 176.117 0.222 0.000 1.106 369 I CA 0.847 62.318 61.300 0.285 0.000 1.411 369 I CB -0.203 37.872 38.000 0.125 0.000 1.082 369 I HN 0.159 nan 8.210 nan 0.000 0.420 370 T N -0.037 114.551 114.554 0.057 0.000 2.665 370 T HA -0.243 4.110 4.350 0.005 0.000 0.268 370 T C 1.387 176.132 174.700 0.075 0.000 1.035 370 T CA 1.884 63.923 62.100 -0.100 0.000 1.151 370 T CB -0.397 68.161 68.868 -0.517 0.000 0.862 370 T HN 0.431 nan 8.240 nan 0.000 0.438 371 W N 0.673 122.117 121.300 0.240 0.000 2.576 371 W HA 0.271 4.933 4.660 0.003 0.000 0.270 371 W C 2.662 179.338 176.519 0.261 0.000 1.255 371 W CA 0.006 57.512 57.345 0.269 0.000 1.314 371 W CB -0.513 29.005 29.460 0.097 0.000 1.101 371 W HN 0.285 nan 8.180 nan 0.000 0.595 372 G N 1.058 109.969 108.800 0.185 0.000 2.421 372 G HA2 -0.241 3.721 3.960 0.005 0.000 0.216 372 G HA3 -0.241 3.721 3.960 0.005 0.000 0.216 372 G C 1.415 176.339 174.900 0.039 0.000 1.171 372 G CA 1.039 45.926 45.100 -0.355 0.000 0.775 372 G HN 0.152 nan 8.290 nan 0.000 0.543 373 L N -1.329 120.132 121.223 0.396 0.000 2.027 373 L HA -0.011 4.332 4.340 0.005 0.000 0.206 373 L C 2.631 179.715 176.870 0.356 0.000 1.074 373 L CA 1.373 56.499 54.840 0.476 0.000 0.745 373 L CB -0.613 41.737 42.059 0.484 0.000 0.898 373 L HN 0.447 nan 8.230 nan 0.000 0.433 374 W N 0.839 122.252 121.300 0.189 0.000 2.305 374 W HA -0.303 4.361 4.660 0.006 0.000 0.308 374 W C 2.843 179.366 176.519 0.007 0.000 1.226 374 W CA 2.029 59.300 57.345 -0.124 0.000 1.253 374 W CB -0.241 29.145 29.460 -0.123 0.000 1.146 374 W HN -0.005 nan 8.180 nan 0.000 0.507 375 S N 0.167 116.036 115.700 0.281 0.000 2.368 375 S HA -0.206 4.267 4.470 0.005 0.000 0.225 375 S C 1.857 176.439 174.600 -0.031 0.000 1.030 375 S CA 1.786 60.075 58.200 0.147 0.000 0.999 375 S CB -0.500 63.002 63.200 0.505 0.000 0.844 375 S HN 0.341 nan 8.310 nan 0.000 0.459 376 I N 1.421 122.018 120.570 0.047 0.000 2.179 376 I HA -0.093 4.079 4.170 0.005 0.000 0.242 376 I C 1.603 177.651 176.117 -0.115 0.000 1.088 376 I CA 0.555 61.866 61.300 0.018 0.000 1.357 376 I CB -0.654 37.431 38.000 0.141 0.000 1.051 376 I HN 0.284 nan 8.210 nan 0.000 0.409 388 E N 1.272 121.384 120.200 -0.146 0.000 2.081 388 E HA 0.511 4.864 4.350 0.005 0.000 0.270 388 E C -1.050 175.315 176.600 -0.392 0.000 1.180 388 E CA 0.289 56.421 56.400 -0.447 0.000 0.926 388 E CB 0.170 29.443 29.700 -0.712 0.000 1.035 388 E HN 0.315 nan 8.360 nan 0.000 0.418 389 F N 2.463 122.213 119.950 -0.333 0.000 2.690 389 F HA 0.161 4.690 4.527 0.004 0.000 0.311 389 F C -1.533 174.243 175.800 -0.040 0.000 1.111 389 F CA -1.006 56.880 58.000 -0.190 0.000 1.003 389 F CB 1.583 40.255 39.000 -0.547 0.000 1.283 389 F HN 0.130 nan 8.300 nan 0.000 0.442 390 D N 5.213 125.301 120.400 -0.519 0.000 2.518 390 D HA 0.174 4.817 4.640 0.005 0.000 0.230 390 D C 0.802 177.015 176.300 -0.146 0.000 1.138 390 D CA -0.085 53.817 54.000 -0.163 0.000 0.964 390 D CB -0.079 40.685 40.800 -0.060 0.000 1.011 390 D HN 0.430 nan 8.370 nan 0.000 0.517 391 F N 0.636 120.704 119.950 0.196 0.000 2.202 391 F HA -0.168 4.361 4.527 0.004 0.000 0.301 391 F C 2.464 178.387 175.800 0.206 0.000 1.082 391 F CA 0.960 59.147 58.000 0.311 0.000 1.313 391 F CB -0.288 38.810 39.000 0.164 0.000 1.024 391 F HN 0.244 nan 8.300 nan 0.000 0.495 392 T N -1.026 113.705 114.554 0.296 0.000 2.770 392 T HA -0.184 4.169 4.350 0.005 0.000 0.263 392 T C 1.793 176.595 174.700 0.170 0.000 1.039 392 T CA 1.494 63.708 62.100 0.191 0.000 1.142 392 T CB -0.234 68.713 68.868 0.132 0.000 0.868 392 T HN 0.092 nan 8.240 nan 0.000 0.435 393 E N 0.474 120.783 120.200 0.182 0.000 2.106 393 E HA -0.112 4.240 4.350 0.005 0.000 0.192 393 E C 1.805 178.581 176.600 0.293 0.000 0.984 393 E CA 0.977 57.498 56.400 0.202 0.000 0.806 393 E CB -0.488 29.319 29.700 0.177 0.000 0.750 393 E HN 0.591 nan 8.360 nan 0.000 0.458 394 Y N 0.346 120.763 120.300 0.195 0.000 2.165 394 Y HA -0.192 4.361 4.550 0.004 0.000 0.286 394 Y C 2.020 177.853 175.900 -0.113 0.000 1.155 394 Y CA 1.841 59.888 58.100 -0.089 0.000 1.164 394 Y CB -0.723 37.606 38.460 -0.219 0.000 0.978 394 Y HN 0.112 nan 8.280 nan 0.000 0.513 395 A N 0.393 123.168 122.820 -0.075 0.000 1.858 395 A HA -0.263 4.060 4.320 0.005 0.000 0.216 395 A C 2.074 179.374 177.584 -0.474 0.000 1.190 395 A CA 2.032 53.846 52.037 -0.371 0.000 0.617 395 A CB -1.168 17.754 19.000 -0.129 0.000 0.827 395 A HN 0.703 nan 8.150 nan 0.000 0.443 396 N N -0.815 117.835 118.700 -0.085 0.000 2.132 396 N HA -0.154 4.589 4.740 0.005 0.000 0.191 396 N C 1.636 177.079 175.510 -0.111 0.000 1.015 396 N CA 1.779 54.855 53.050 0.043 0.000 0.864 396 N CB -0.265 38.265 38.487 0.072 0.000 1.006 396 N HN 0.522 nan 8.380 nan 0.000 0.430 397 T N 0.846 115.245 114.554 -0.259 0.000 2.701 397 T HA -0.010 4.343 4.350 0.005 0.000 0.263 397 T C 1.798 176.188 174.700 -0.517 0.000 1.040 397 T CA 0.779 62.593 62.100 -0.476 0.000 1.147 397 T CB 0.001 68.618 68.868 -0.417 0.000 0.865 397 T HN 0.160 nan 8.240 nan 0.000 0.426 398 R N 0.755 120.969 120.500 -0.477 0.000 2.120 398 R HA 0.043 4.385 4.340 0.005 0.000 0.234 398 R C 2.105 178.397 176.300 -0.013 0.000 1.123 398 R CA 0.963 56.930 56.100 -0.222 0.000 0.975 398 R CB -1.115 28.971 30.300 -0.356 0.000 0.866 398 R HN 0.395 nan 8.270 nan 0.000 0.446 399 F N 0.964 120.893 119.950 -0.035 0.000 2.146 399 F HA -0.061 4.468 4.527 0.004 0.000 0.298 399 F C 2.468 178.270 175.800 0.004 0.000 1.096 399 F CA 1.040 59.050 58.000 0.017 0.000 1.275 399 F CB -1.301 37.706 39.000 0.013 0.000 1.008 399 F HN -0.023 nan 8.300 nan 0.000 0.480 400 T N -1.569 113.021 114.554 0.061 0.000 2.788 400 T HA -0.206 4.147 4.350 0.005 0.000 0.268 400 T C 1.658 176.314 174.700 -0.074 0.000 1.044 400 T CA 1.795 63.859 62.100 -0.061 0.000 1.139 400 T CB -0.557 68.178 68.868 -0.221 0.000 0.867 400 T HN 0.427 nan 8.240 nan 0.000 0.454 401 H N -1.160 117.858 119.070 -0.087 0.000 2.436 401 H HA 0.046 4.605 4.556 0.006 0.000 0.294 401 H C 2.059 177.234 175.328 -0.254 0.000 1.048 401 H CA 0.970 56.884 56.048 -0.224 0.000 1.353 401 H CB -0.084 29.487 29.762 -0.318 0.000 1.414 401 H HN 0.392 nan 8.280 nan 0.000 0.536 402 Y N 1.766 122.000 120.300 -0.110 0.000 2.081 402 Y HA -0.307 4.246 4.550 0.006 0.000 0.280 402 Y C 2.019 177.958 175.900 0.065 0.000 1.163 402 Y CA 1.573 59.718 58.100 0.074 0.000 1.135 402 Y CB -0.473 38.108 38.460 0.201 0.000 0.970 402 Y HN 0.057 nan 8.280 nan 0.000 0.498 403 L N 0.152 121.499 121.223 0.207 0.000 1.994 403 L HA -0.276 4.066 4.340 0.005 0.000 0.208 403 L C 2.759 179.591 176.870 -0.062 0.000 1.071 403 L CA 1.974 56.856 54.840 0.071 0.000 0.745 403 L CB -0.921 41.217 42.059 0.131 0.000 0.892 403 L HN 0.340 nan 8.230 nan 0.000 0.431 404 Q N 0.481 120.242 119.800 -0.065 0.000 2.045 404 Q HA -0.307 4.035 4.340 0.005 0.000 0.206 404 Q C 2.236 178.184 176.000 -0.087 0.000 0.991 404 Q CA 2.198 57.919 55.803 -0.136 0.000 0.851 404 Q CB 0.037 28.587 28.738 -0.313 0.000 0.911 404 Q HN 0.146 nan 8.270 nan 0.000 0.418 405 K N 0.928 121.314 120.400 -0.022 0.000 2.026 405 K HA -0.174 4.149 4.320 0.005 0.000 0.208 405 K C 1.919 178.466 176.600 -0.088 0.000 1.048 405 K CA 1.886 58.189 56.287 0.027 0.000 0.929 405 K CB -0.221 32.328 32.500 0.081 0.000 0.713 405 K HN 0.118 nan 8.250 nan 0.000 0.439 406 K N 0.320 120.588 120.400 -0.220 0.000 2.103 406 K HA -0.175 4.148 4.320 0.005 0.000 0.207 406 K C 2.055 178.581 176.600 -0.124 0.000 1.048 406 K CA 1.350 57.490 56.287 -0.246 0.000 0.930 406 K CB -0.080 32.141 32.500 -0.464 0.000 0.716 406 K HN -0.048 nan 8.250 nan 0.000 0.444 407 K N 1.249 121.590 120.400 -0.099 0.000 2.057 407 K HA -0.169 4.154 4.320 0.005 0.000 0.207 407 K C 1.715 178.289 176.600 -0.042 0.000 1.049 407 K CA 1.748 58.001 56.287 -0.057 0.000 0.931 407 K CB 0.007 32.476 32.500 -0.051 0.000 0.714 407 K HN 0.328 nan 8.250 nan 0.000 0.440 408 E N 0.484 120.660 120.200 -0.040 0.000 2.072 408 E HA -0.115 4.237 4.350 0.005 0.000 0.191 408 E C 2.232 178.811 176.600 -0.035 0.000 0.985 408 E CA 0.789 57.174 56.400 -0.025 0.000 0.801 408 E CB -0.069 29.631 29.700 0.000 0.000 0.750 408 E HN 0.197 nan 8.360 nan 0.000 0.452 409 L N 0.811 122.007 121.223 -0.045 0.000 1.990 409 L HA -0.257 4.086 4.340 0.005 0.000 0.213 409 L C 2.532 179.387 176.870 -0.025 0.000 1.072 409 L CA 1.214 56.030 54.840 -0.040 0.000 0.755 409 L CB -0.486 41.549 42.059 -0.040 0.000 0.889 409 L HN 0.192 nan 8.230 nan 0.000 0.432 410 I N -0.114 120.444 120.570 -0.020 0.000 2.163 410 I HA -0.332 3.841 4.170 0.005 0.000 0.243 410 I C 2.009 178.121 176.117 -0.007 0.000 1.085 410 I CA 1.395 62.692 61.300 -0.005 0.000 1.347 410 I CB -0.379 37.617 38.000 -0.006 0.000 1.044 410 I HN 0.298 nan 8.210 nan 0.000 0.408 411 D N 0.197 120.587 120.400 -0.016 0.000 2.310 411 D HA -0.163 4.480 4.640 0.005 0.000 0.212 411 D C 1.996 178.282 176.300 -0.023 0.000 0.965 411 D CA 0.999 54.990 54.000 -0.016 0.000 0.879 411 D CB -0.105 40.685 40.800 -0.016 0.000 0.921 411 D HN 0.508 nan 8.370 nan 0.000 0.510 412 Q N -0.997 118.783 119.800 -0.034 0.000 2.384 412 Q HA 0.238 4.581 4.340 0.005 0.000 0.207 412 Q C 1.206 177.163 176.000 -0.071 0.000 0.904 412 Q CA 0.465 56.236 55.803 -0.054 0.000 0.933 412 Q CB 0.972 29.667 28.738 -0.070 0.000 1.077 412 Q HN 0.250 nan 8.270 nan 0.000 0.522 413 G N 0.874 109.648 108.800 -0.043 0.000 2.176 413 G HA2 -0.289 3.674 3.960 0.005 0.000 0.253 413 G HA3 -0.289 3.674 3.960 0.005 0.000 0.253 413 G C 0.756 175.624 174.900 -0.054 0.000 0.979 413 G CA 0.374 45.455 45.100 -0.031 0.000 0.641 413 G HN 0.362 nan 8.290 nan 0.000 0.530 414 I N -0.113 120.411 120.570 -0.078 0.000 2.252 414 I HA 0.083 4.256 4.170 0.005 0.000 0.245 414 I C 1.481 177.728 176.117 0.216 0.000 1.102 414 I CA 1.033 62.309 61.300 -0.041 0.000 1.385 414 I CB -0.125 37.843 38.000 -0.053 0.000 1.064 414 I HN 0.135 nan 8.210 nan 0.000 0.414 415 L N 2.168 123.464 121.223 0.123 0.000 2.322 415 L HA 0.384 4.727 4.340 0.005 0.000 0.279 415 L C -2.242 174.697 176.870 0.116 0.000 1.036 415 L CA -1.879 53.036 54.840 0.126 0.000 0.807 415 L CB 1.378 43.471 42.059 0.057 0.000 1.226 415 L HN -0.144 nan 8.230 nan 0.000 0.433 416 P HA 0.183 nan 4.420 nan 0.000 0.279 416 P C 0.702 178.079 177.300 0.129 0.000 1.252 416 P CA -0.584 62.577 63.100 0.102 0.000 0.811 416 P CB 1.381 33.119 31.700 0.063 0.000 1.035 417 L N 1.054 122.294 121.223 0.028 0.000 2.127 417 L HA -0.214 4.129 4.340 0.005 0.000 0.211 417 L C 2.032 178.624 176.870 -0.463 0.000 1.089 417 L CA 1.827 56.517 54.840 -0.250 0.000 0.757 417 L CB -0.891 40.999 42.059 -0.283 0.000 0.899 417 L HN 0.505 nan 8.230 nan 0.000 0.434 418 N N -0.948 117.689 118.700 -0.106 0.000 2.550 418 N HA -0.142 4.600 4.740 0.005 0.000 0.186 418 N C 1.532 177.081 175.510 0.065 0.000 1.110 418 N CA 1.138 54.240 53.050 0.087 0.000 0.912 418 N CB -0.515 38.061 38.487 0.147 0.000 0.968 418 N HN 0.301 nan 8.380 nan 0.000 0.448 419 S N -1.635 114.103 115.700 0.063 0.000 2.562 419 S HA 0.073 4.546 4.470 0.005 0.000 0.221 419 S C 1.117 175.860 174.600 0.238 0.000 0.975 419 S CA 0.182 58.472 58.200 0.150 0.000 0.918 419 S CB -0.815 62.492 63.200 0.178 0.000 0.772 419 S HN 0.701 nan 8.310 nan 0.000 0.531 420 W N -0.747 120.555 121.300 0.003 0.000 5.194 420 W HA 0.293 4.956 4.660 0.005 0.000 0.169 420 W C 0.904 177.379 176.519 -0.073 0.000 1.110 420 W CA 0.083 57.424 57.345 -0.008 0.000 1.861 420 W CB -0.725 28.733 29.460 -0.004 0.000 0.573 420 W HN 0.193 nan 8.180 nan 0.000 1.069 421 L N 2.214 122.556 121.223 -1.469 0.000 2.103 421 L HA -0.170 4.173 4.340 0.005 0.000 0.215 421 L C 1.797 178.109 176.870 -0.930 0.000 1.080 421 L CA 2.386 56.228 54.840 -1.664 0.000 0.764 421 L CB -1.093 39.746 42.059 -2.033 0.000 0.890 421 L HN 0.007 nan 8.230 nan 0.000 0.435 422 F N -0.657 119.046 119.950 -0.411 0.000 2.732 422 F HA 0.292 4.824 4.527 0.007 0.000 0.303 422 F C 1.451 177.243 175.800 -0.014 0.000 1.110 422 F CA 0.264 58.096 58.000 -0.280 0.000 1.355 422 F CB -1.670 37.123 39.000 -0.345 0.000 1.081 422 F HN 0.214 nan 8.300 nan 0.000 0.565 423 N N 0.000 118.785 118.700 0.141 0.000 1.763 423 N HA 0.000 4.743 4.740 0.005 0.000 0.220 423 N CA 0.000 53.152 53.050 0.170 0.000 0.885 423 N CB 0.000 38.587 38.487 0.166 0.000 1.341 423 N HN 0.000 nan 8.380 nan 0.000 0.667