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 3b8m_1_B DATA FIRST_RESID 64 DATA SEQUENCE KWTSAAVVTP PEPVQWQELE KTFTKLRVLD LDIKIDRTEA FNLFIKKFQS DATA SEQUENCE VSLLEEYLRS SPYVMDQXXX XXXDELDLHR AIVALSEKMK AVDDNASKKK DATA SEQUENCE DEPSLYTSWT LSFTAPTSEE AQTVLSGYID YISALVVKES IENVRNKLEI DATA SEQUENCE KTQFEKEKLA QDRIKMKNQL DANIQRLNYS LDIANAAGIK KPVYXXXXXX DATA SEQUENCE KDDPDFSISL GADGIERKLE IEKAVTDVAE LNGELRNRQY LVEQLTKANI DATA SEQUENCE NDVNFTPFKY QLSPSLP 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 64 K HA 0.000 nan 4.320 nan 0.000 0.191 64 K C 0.000 176.252 176.600 -0.580 0.000 0.988 64 K CA 0.000 55.996 56.287 -0.484 0.000 0.838 64 K CB 0.000 32.276 32.500 -0.373 0.000 1.064 65 W N 2.364 123.633 121.300 -0.052 0.000 2.532 65 W HA 0.476 5.136 4.660 0.000 0.000 0.321 65 W C -0.611 175.874 176.519 -0.056 0.000 1.037 65 W CA -0.671 56.651 57.345 -0.038 0.000 1.220 65 W CB 1.983 31.431 29.460 -0.019 0.000 1.361 65 W HN -0.023 nan 8.180 nan 0.000 0.468 66 T N 2.356 117.047 114.554 0.227 0.000 2.772 66 T HA 0.245 4.595 4.350 0.000 0.000 0.288 66 T C -0.126 174.657 174.700 0.138 0.000 0.994 66 T CA -0.447 61.727 62.100 0.123 0.000 0.951 66 T CB 1.245 70.165 68.868 0.086 0.000 0.933 66 T HN 0.301 nan 8.240 nan 0.000 0.447 67 S N 2.315 118.100 115.700 0.141 0.000 2.565 67 S HA 0.732 5.202 4.470 0.000 0.000 0.274 67 S C -0.183 174.502 174.600 0.141 0.000 1.309 67 S CA -0.580 57.701 58.200 0.134 0.000 1.043 67 S CB 0.297 63.593 63.200 0.160 0.000 0.939 67 S HN 0.912 nan 8.310 nan 0.000 0.504 68 A N 2.484 125.366 122.820 0.103 0.000 2.475 68 A HA 0.896 5.216 4.320 0.000 0.000 0.301 68 A C -0.718 176.908 177.584 0.069 0.000 1.059 68 A CA -0.447 51.650 52.037 0.100 0.000 0.710 68 A CB 1.549 20.599 19.000 0.084 0.000 1.288 68 A HN 1.274 nan 8.150 nan 0.000 0.408 69 A N 0.616 123.487 122.820 0.085 0.000 2.454 69 A HA 0.775 5.096 4.320 0.000 0.000 0.302 69 A C -1.262 176.387 177.584 0.108 0.000 1.079 69 A CA -0.523 51.556 52.037 0.070 0.000 0.731 69 A CB 1.589 20.651 19.000 0.102 0.000 1.299 69 A HN 1.379 nan 8.150 nan 0.000 0.413 70 V N 1.864 121.860 119.914 0.138 0.000 2.448 70 V HA 0.609 4.729 4.120 0.000 0.000 0.295 70 V C -0.081 176.139 176.094 0.210 0.000 1.025 70 V CA -0.435 61.965 62.300 0.166 0.000 0.859 70 V CB 1.240 33.153 31.823 0.150 0.000 0.988 70 V HN 1.152 nan 8.190 nan 0.000 0.431 71 V N 1.885 121.913 119.914 0.190 0.000 2.960 71 V HA 0.979 5.099 4.120 0.000 0.000 0.315 71 V C -0.423 175.877 176.094 0.343 0.000 1.087 71 V CA -0.344 62.045 62.300 0.148 0.000 0.982 71 V CB 2.094 33.767 31.823 -0.249 0.000 1.039 71 V HN 0.837 nan 8.190 nan 0.000 0.437 72 T N 2.760 117.477 114.554 0.271 0.000 2.889 72 T HA 0.632 4.982 4.350 0.000 0.000 0.315 72 T C -3.122 171.415 174.700 -0.273 0.000 1.291 72 T CA -1.344 60.712 62.100 -0.074 0.000 1.028 72 T CB 2.315 71.152 68.868 -0.052 0.000 1.235 72 T HN 0.747 nan 8.240 nan 0.000 0.491 73 P HA 0.192 nan 4.420 nan 0.000 0.266 73 P C -2.523 174.664 177.300 -0.189 0.000 1.193 73 P CA -0.795 62.026 63.100 -0.465 0.000 0.770 73 P CB -0.184 31.224 31.700 -0.485 0.000 0.836 74 P HA 0.102 nan 4.420 nan 0.000 0.274 74 P C -0.399 176.779 177.300 -0.204 0.000 1.237 74 P CA 0.034 63.058 63.100 -0.127 0.000 0.793 74 P CB 0.682 32.354 31.700 -0.047 0.000 0.977 75 E N 2.172 122.301 120.200 -0.119 0.000 2.313 75 E HA 0.146 4.496 4.350 0.000 0.000 0.272 75 E C -1.607 174.939 176.600 -0.089 0.000 1.038 75 E CA -1.893 54.440 56.400 -0.112 0.000 0.863 75 E CB -0.295 29.368 29.700 -0.062 0.000 1.060 75 E HN 0.279 nan 8.360 nan 0.000 0.402 76 P HA -0.228 nan 4.420 nan 0.000 0.218 76 P C 1.498 178.834 177.300 0.060 0.000 1.154 76 P CA 1.592 64.670 63.100 -0.036 0.000 0.872 76 P CB -0.041 31.635 31.700 -0.040 0.000 0.790 77 V N -2.610 117.324 119.914 0.034 0.000 2.720 77 V HA -0.227 3.893 4.120 0.000 0.000 0.256 77 V C 1.899 178.042 176.094 0.081 0.000 1.082 77 V CA 1.578 63.905 62.300 0.045 0.000 1.101 77 V CB -1.822 30.011 31.823 0.017 0.000 0.693 77 V HN 0.147 nan 8.190 nan 0.000 0.479 78 Q N -1.439 118.442 119.800 0.136 0.000 2.472 78 Q HA 0.023 4.364 4.340 0.000 0.000 0.208 78 Q C 1.681 177.850 176.000 0.282 0.000 0.958 78 Q CA 0.947 56.864 55.803 0.191 0.000 0.932 78 Q CB -0.036 28.839 28.738 0.227 0.000 1.007 78 Q HN 0.852 nan 8.270 nan 0.000 0.508 79 W N 0.179 121.423 121.300 -0.093 0.000 3.127 79 W HA 0.072 4.733 4.660 0.001 0.000 0.344 79 W C 1.391 177.800 176.519 -0.183 0.000 1.151 79 W CA -0.049 57.204 57.345 -0.153 0.000 1.765 79 W CB 0.801 30.183 29.460 -0.129 0.000 1.085 79 W HN 0.250 nan 8.180 nan 0.000 0.596 80 Q N 1.066 120.865 119.800 -0.001 0.000 2.084 80 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 80 Q C 1.880 177.779 176.000 -0.167 0.000 0.978 80 Q CA 1.786 57.551 55.803 -0.063 0.000 0.844 80 Q CB -0.319 28.401 28.738 -0.030 0.000 0.898 80 Q HN 0.181 nan 8.270 nan 0.000 0.426 81 E N -0.655 119.425 120.200 -0.200 0.000 2.077 81 E HA -0.177 4.174 4.350 0.000 0.000 0.193 81 E C 1.705 178.061 176.600 -0.406 0.000 0.989 81 E CA 1.018 57.272 56.400 -0.242 0.000 0.800 81 E CB -0.020 29.564 29.700 -0.193 0.000 0.746 81 E HN 0.273 nan 8.360 nan 0.000 0.452 82 L N 0.976 121.818 121.223 -0.636 0.000 2.093 82 L HA -0.160 4.180 4.340 0.000 0.000 0.208 82 L C 2.223 178.336 176.870 -1.261 0.000 1.085 82 L CA 1.562 55.756 54.840 -1.077 0.000 0.755 82 L CB -0.621 40.553 42.059 -1.474 0.000 0.904 82 L HN 0.027 nan 8.230 nan 0.000 0.435 83 E N -0.484 119.298 120.200 -0.696 0.000 2.106 83 E HA -0.173 4.177 4.350 0.000 0.000 0.192 83 E C 2.181 178.635 176.600 -0.243 0.000 0.984 83 E CA 1.091 57.270 56.400 -0.368 0.000 0.806 83 E CB 0.063 29.705 29.700 -0.096 0.000 0.750 83 E HN 0.297 nan 8.360 nan 0.000 0.458 84 K N -0.694 119.562 120.400 -0.240 0.000 2.026 84 K HA -0.125 4.196 4.320 0.000 0.000 0.208 84 K C 2.332 178.859 176.600 -0.120 0.000 1.048 84 K CA 1.780 57.983 56.287 -0.139 0.000 0.929 84 K CB -0.382 32.045 32.500 -0.122 0.000 0.713 84 K HN 0.320 nan 8.250 nan 0.000 0.439 85 T N -0.848 113.585 114.554 -0.201 0.000 2.951 85 T HA -0.070 4.281 4.350 0.000 0.000 0.268 85 T C 1.727 176.469 174.700 0.071 0.000 1.073 85 T CA 0.589 62.633 62.100 -0.093 0.000 1.134 85 T CB -0.224 68.578 68.868 -0.110 0.000 0.884 85 T HN -0.055 nan 8.240 nan 0.000 0.479 86 F N 2.261 122.169 119.950 -0.070 0.000 2.269 86 F HA 0.100 4.628 4.527 0.000 0.000 0.301 86 F C 2.735 178.515 175.800 -0.033 0.000 1.082 86 F CA 0.384 58.354 58.000 -0.050 0.000 1.360 86 F CB -1.649 37.325 39.000 -0.043 0.000 1.041 86 F HN 0.236 nan 8.300 nan 0.000 0.512 87 T N 0.333 114.972 114.554 0.142 0.000 2.896 87 T HA -0.124 4.226 4.350 0.000 0.000 0.263 87 T C 2.032 176.763 174.700 0.051 0.000 1.050 87 T CA 1.213 63.360 62.100 0.078 0.000 1.140 87 T CB -0.109 68.782 68.868 0.038 0.000 0.877 87 T HN 0.380 nan 8.240 nan 0.000 0.457 88 K N 1.340 121.764 120.400 0.040 0.000 2.211 88 K HA 0.054 4.374 4.320 0.000 0.000 0.203 88 K C 1.953 178.568 176.600 0.026 0.000 1.050 88 K CA 1.076 57.378 56.287 0.024 0.000 0.945 88 K CB -0.388 32.118 32.500 0.009 0.000 0.732 88 K HN 0.310 nan 8.250 nan 0.000 0.451 89 L N 0.464 121.715 121.223 0.047 0.000 2.209 89 L HA 0.101 4.441 4.340 0.000 0.000 0.207 89 L C 2.856 179.736 176.870 0.016 0.000 1.094 89 L CA 0.458 55.315 54.840 0.028 0.000 0.790 89 L CB -0.362 41.720 42.059 0.038 0.000 0.932 89 L HN 0.181 nan 8.230 nan 0.000 0.447 90 R N 0.323 120.841 120.500 0.031 0.000 2.096 90 R HA -0.123 4.218 4.340 0.000 0.000 0.235 90 R C 2.189 178.497 176.300 0.014 0.000 1.127 90 R CA 1.167 57.279 56.100 0.019 0.000 0.968 90 R CB -0.085 30.235 30.300 0.035 0.000 0.861 90 R HN 0.149 nan 8.270 nan 0.000 0.440 91 V N 0.783 120.707 119.914 0.017 0.000 2.594 91 V HA -0.181 3.939 4.120 0.000 0.000 0.253 91 V C 1.388 177.485 176.094 0.005 0.000 1.069 91 V CA 1.068 63.377 62.300 0.015 0.000 1.082 91 V CB -0.183 31.650 31.823 0.017 0.000 0.680 91 V HN 0.243 nan 8.190 nan 0.000 0.469 92 L N 0.172 121.391 121.223 -0.006 0.000 2.688 92 L HA 0.264 4.604 4.340 0.000 0.000 0.234 92 L C 0.858 177.720 176.870 -0.012 0.000 1.192 92 L CA 0.773 55.599 54.840 -0.023 0.000 0.984 92 L CB -1.157 40.881 42.059 -0.036 0.000 1.232 92 L HN 0.427 nan 8.230 nan 0.000 0.465 93 D N -1.157 119.242 120.400 -0.002 0.000 3.090 93 D HA -0.221 4.419 4.640 0.000 0.000 0.215 93 D C -0.157 176.137 176.300 -0.010 0.000 1.140 93 D CA 0.636 54.636 54.000 0.000 0.000 0.937 93 D CB -0.816 39.990 40.800 0.011 0.000 1.108 93 D HN 0.083 nan 8.370 nan 0.000 0.420 94 L N 1.292 122.505 121.223 -0.016 0.000 2.295 94 L HA 0.460 4.800 4.340 0.000 0.000 0.281 94 L C -0.845 175.997 176.870 -0.048 0.000 1.018 94 L CA -0.540 54.280 54.840 -0.033 0.000 0.841 94 L CB 1.347 43.388 42.059 -0.030 0.000 1.218 94 L HN -0.066 nan 8.230 nan 0.000 0.424 95 D N 6.271 126.632 120.400 -0.064 0.000 2.280 95 D HA 0.427 5.067 4.640 0.000 0.000 0.243 95 D C -0.561 175.651 176.300 -0.147 0.000 1.129 95 D CA 0.267 54.216 54.000 -0.085 0.000 0.848 95 D CB 1.530 42.291 40.800 -0.065 0.000 1.107 95 D HN 0.477 nan 8.370 nan 0.000 0.471 96 I N 2.192 122.617 120.570 -0.242 0.000 2.722 96 I HA 0.277 4.448 4.170 0.000 0.000 0.295 96 I C -0.545 175.129 176.117 -0.739 0.000 1.161 96 I CA -0.637 60.412 61.300 -0.418 0.000 1.032 96 I CB 2.751 40.496 38.000 -0.426 0.000 1.244 96 I HN -0.006 nan 8.210 nan 0.000 0.421 97 K N 6.467 126.477 120.400 -0.649 0.000 2.498 97 K HA 0.611 4.931 4.320 0.000 0.000 0.254 97 K C -1.766 174.660 176.600 -0.289 0.000 0.933 97 K CA -0.605 55.377 56.287 -0.509 0.000 0.806 97 K CB 2.390 34.792 32.500 -0.162 0.000 1.301 97 K HN 0.500 nan 8.250 nan 0.000 0.432 98 I N 3.017 123.642 120.570 0.091 0.000 2.371 98 I HA 0.096 4.267 4.170 0.000 0.000 0.282 98 I C -0.473 175.870 176.117 0.377 0.000 1.031 98 I CA -0.787 60.676 61.300 0.272 0.000 1.180 98 I CB 1.363 39.565 38.000 0.336 0.000 1.336 98 I HN 0.591 nan 8.210 nan 0.000 0.467 99 D N 5.138 125.640 120.400 0.169 0.000 2.450 99 D HA 0.036 4.676 4.640 0.000 0.000 0.247 99 D C 1.384 177.685 176.300 0.002 0.000 1.162 99 D CA 0.360 54.396 54.000 0.060 0.000 0.879 99 D CB 0.961 41.778 40.800 0.027 0.000 1.163 99 D HN 0.360 nan 8.370 nan 0.000 0.472 100 R N 1.795 122.133 120.500 -0.271 0.000 2.105 100 R HA -0.121 4.220 4.340 0.000 0.000 0.239 100 R C 1.671 177.866 176.300 -0.175 0.000 1.135 100 R CA 1.754 57.533 56.100 -0.535 0.000 0.967 100 R CB -0.076 29.733 30.300 -0.819 0.000 0.861 100 R HN 0.519 nan 8.270 nan 0.000 0.442 101 T N 0.083 114.588 114.554 -0.082 0.000 2.942 101 T HA -0.062 4.289 4.350 0.000 0.000 0.265 101 T C 1.422 176.208 174.700 0.143 0.000 1.062 101 T CA 0.911 63.028 62.100 0.029 0.000 1.139 101 T CB 0.011 68.879 68.868 -0.000 0.000 0.883 101 T HN 0.342 nan 8.240 nan 0.000 0.468 102 E N 1.050 121.315 120.200 0.107 0.000 2.106 102 E HA 0.018 4.368 4.350 0.000 0.000 0.192 102 E C 2.512 179.215 176.600 0.171 0.000 0.984 102 E CA 0.798 57.273 56.400 0.125 0.000 0.806 102 E CB -0.150 29.606 29.700 0.094 0.000 0.750 102 E HN 0.464 nan 8.360 nan 0.000 0.458 103 A N 0.778 123.737 122.820 0.232 0.000 1.933 103 A HA -0.186 4.134 4.320 0.000 0.000 0.218 103 A C 1.943 179.703 177.584 0.294 0.000 1.175 103 A CA 0.993 53.220 52.037 0.318 0.000 0.628 103 A CB -0.665 18.652 19.000 0.528 0.000 0.814 103 A HN 0.362 nan 8.150 nan 0.000 0.444 104 F N 1.356 121.378 119.950 0.121 0.000 2.102 104 F HA -0.173 4.354 4.527 0.000 0.000 0.298 104 F C 1.898 177.741 175.800 0.072 0.000 1.105 104 F CA 2.115 60.170 58.000 0.092 0.000 1.239 104 F CB -0.471 38.541 39.000 0.019 0.000 0.991 104 F HN 0.311 nan 8.300 nan 0.000 0.474 105 N N 0.119 118.906 118.700 0.145 0.000 2.453 105 N HA -0.147 4.593 4.740 0.000 0.000 0.183 105 N C 1.597 177.065 175.510 -0.069 0.000 1.041 105 N CA 0.771 53.815 53.050 -0.010 0.000 0.900 105 N CB -0.093 38.452 38.487 0.097 0.000 0.961 105 N HN 0.276 nan 8.380 nan 0.000 0.443 106 L N -0.171 121.059 121.223 0.010 0.000 2.307 106 L HA 0.118 4.458 4.340 0.000 0.000 0.211 106 L C 1.631 178.475 176.870 -0.042 0.000 1.099 106 L CA 0.935 55.778 54.840 0.004 0.000 0.816 106 L CB -0.429 41.673 42.059 0.072 0.000 0.952 106 L HN 0.032 nan 8.230 nan 0.000 0.455 107 F N 0.101 119.937 119.950 -0.190 0.000 2.060 107 F HA -0.177 4.350 4.527 0.000 0.000 0.295 107 F C 2.184 177.800 175.800 -0.306 0.000 1.120 107 F CA 1.746 59.613 58.000 -0.222 0.000 1.205 107 F CB -0.243 38.609 39.000 -0.245 0.000 0.986 107 F HN -0.029 nan 8.300 nan 0.000 0.470 108 I N 1.018 121.279 120.570 -0.516 0.000 2.194 108 I HA -0.320 3.850 4.170 0.000 0.000 0.246 108 I C 2.474 178.335 176.117 -0.427 0.000 1.093 108 I CA 1.596 62.474 61.300 -0.704 0.000 1.355 108 I CB -1.449 35.888 38.000 -1.106 0.000 1.046 108 I HN 0.291 nan 8.210 nan 0.000 0.413 109 K N 1.552 121.774 120.400 -0.295 0.000 2.009 109 K HA -0.212 4.108 4.320 0.000 0.000 0.210 109 K C 2.099 178.624 176.600 -0.125 0.000 1.049 109 K CA 1.646 57.841 56.287 -0.154 0.000 0.929 109 K CB -0.023 32.424 32.500 -0.089 0.000 0.714 109 K HN 0.286 nan 8.250 nan 0.000 0.440 110 K N -0.387 119.912 120.400 -0.168 0.000 2.147 110 K HA -0.161 4.159 4.320 0.000 0.000 0.205 110 K C 2.064 178.561 176.600 -0.172 0.000 1.049 110 K CA 1.277 57.470 56.287 -0.157 0.000 0.936 110 K CB -0.240 32.147 32.500 -0.188 0.000 0.722 110 K HN 0.137 nan 8.250 nan 0.000 0.446 111 F N 2.550 122.214 119.950 -0.477 0.000 2.075 111 F HA -0.229 4.298 4.527 0.000 0.000 0.297 111 F C 2.233 177.992 175.800 -0.068 0.000 1.113 111 F CA 1.588 59.348 58.000 -0.399 0.000 1.218 111 F CB -0.056 38.580 39.000 -0.606 0.000 0.984 111 F HN 0.006 nan 8.300 nan 0.000 0.472 112 Q N -0.342 119.560 119.800 0.169 0.000 2.508 112 Q HA -0.124 4.217 4.340 0.000 0.000 0.214 112 Q C 0.809 176.851 176.000 0.071 0.000 0.979 112 Q CA 0.702 56.600 55.803 0.158 0.000 0.911 112 Q CB -0.398 28.416 28.738 0.126 0.000 0.969 112 Q HN 0.240 nan 8.270 nan 0.000 0.504 113 S N 0.217 115.937 115.700 0.033 0.000 2.430 113 S HA 0.098 4.568 4.470 0.000 0.000 0.282 113 S C 1.229 175.841 174.600 0.020 0.000 1.186 113 S CA -0.569 57.647 58.200 0.026 0.000 1.060 113 S CB 0.993 64.205 63.200 0.020 0.000 0.966 113 S HN 0.059 nan 8.310 nan 0.000 0.501 114 V N 5.492 125.412 119.914 0.009 0.000 2.392 114 V HA -0.137 3.983 4.120 0.000 0.000 0.249 114 V C 2.576 178.661 176.094 -0.015 0.000 1.059 114 V CA 2.390 64.679 62.300 -0.019 0.000 1.051 114 V CB -0.962 30.856 31.823 -0.009 0.000 0.658 114 V HN 0.897 nan 8.190 nan 0.000 0.455 115 S N -0.344 115.365 115.700 0.015 0.000 2.383 115 S HA -0.026 4.445 4.470 0.000 0.000 0.227 115 S C 1.877 176.510 174.600 0.056 0.000 1.026 115 S CA 1.161 59.378 58.200 0.029 0.000 0.981 115 S CB -0.243 62.979 63.200 0.036 0.000 0.818 115 S HN 0.458 nan 8.310 nan 0.000 0.472 116 L N 0.771 122.046 121.223 0.086 0.000 2.056 116 L HA -0.103 4.237 4.340 0.000 0.000 0.207 116 L C 2.395 179.391 176.870 0.209 0.000 1.078 116 L CA 0.799 55.751 54.840 0.187 0.000 0.749 116 L CB -0.528 41.648 42.059 0.195 0.000 0.901 116 L HN 0.306 nan 8.230 nan 0.000 0.433 117 L N 0.231 121.498 121.223 0.074 0.000 1.989 117 L HA -0.248 4.092 4.340 0.000 0.000 0.211 117 L C 2.360 179.125 176.870 -0.175 0.000 1.071 117 L CA 1.873 56.580 54.840 -0.222 0.000 0.749 117 L CB -0.631 41.175 42.059 -0.422 0.000 0.890 117 L HN 0.223 nan 8.230 nan 0.000 0.431 118 E N -0.617 119.519 120.200 -0.107 0.000 2.085 118 E HA -0.289 4.061 4.350 0.000 0.000 0.194 118 E C 2.134 178.689 176.600 -0.074 0.000 0.994 118 E CA 1.540 57.882 56.400 -0.096 0.000 0.801 118 E CB -0.134 29.532 29.700 -0.057 0.000 0.743 118 E HN 0.619 nan 8.360 nan 0.000 0.453 119 E N -0.249 119.946 120.200 -0.009 0.000 2.110 119 E HA -0.214 4.136 4.350 0.000 0.000 0.193 119 E C 1.807 178.369 176.600 -0.063 0.000 0.988 119 E CA 0.957 57.370 56.400 0.020 0.000 0.804 119 E CB -0.084 29.694 29.700 0.131 0.000 0.745 119 E HN 0.284 nan 8.360 nan 0.000 0.458 120 Y N 0.980 121.104 120.300 -0.294 0.000 2.133 120 Y HA -0.193 4.357 4.550 0.000 0.000 0.287 120 Y C 1.778 177.471 175.900 -0.346 0.000 1.134 120 Y CA 1.549 59.299 58.100 -0.583 0.000 1.133 120 Y CB -0.465 37.517 38.460 -0.797 0.000 0.987 120 Y HN -0.035 nan 8.280 nan 0.000 0.502 121 L N 0.150 121.027 121.223 -0.577 0.000 2.013 121 L HA -0.283 4.057 4.340 0.000 0.000 0.212 121 L C 2.705 179.355 176.870 -0.366 0.000 1.073 121 L CA 1.868 56.385 54.840 -0.539 0.000 0.753 121 L CB -0.654 41.221 42.059 -0.307 0.000 0.890 121 L HN 0.159 nan 8.230 nan 0.000 0.432 122 R N -0.166 120.192 120.500 -0.237 0.000 2.152 122 R HA -0.119 4.221 4.340 0.000 0.000 0.232 122 R C 2.217 178.430 176.300 -0.145 0.000 1.117 122 R CA 1.564 57.577 56.100 -0.145 0.000 0.981 122 R CB -0.246 30.006 30.300 -0.079 0.000 0.870 122 R HN 0.465 nan 8.270 nan 0.000 0.451 123 S N -0.956 114.627 115.700 -0.195 0.000 2.597 123 S HA 0.089 4.559 4.470 0.000 0.000 0.224 123 S C 0.398 174.894 174.600 -0.174 0.000 0.955 123 S CA -0.517 57.603 58.200 -0.133 0.000 0.933 123 S CB 0.590 63.749 63.200 -0.067 0.000 0.788 123 S HN -0.036 nan 8.310 nan 0.000 0.488 124 S N 2.477 118.013 115.700 -0.272 0.000 2.420 124 S HA 0.497 4.968 4.470 0.000 0.000 0.313 124 S C -1.815 172.724 174.600 -0.101 0.000 1.079 124 S CA -1.727 56.323 58.200 -0.249 0.000 1.104 124 S CB 1.052 63.968 63.200 -0.474 0.000 0.969 124 S HN 0.092 nan 8.310 nan 0.000 0.471 125 P HA -0.177 nan 4.420 nan 0.000 0.215 125 P C 1.002 178.308 177.300 0.010 0.000 1.163 125 P CA 1.171 64.269 63.100 -0.003 0.000 0.894 125 P CB -0.111 31.607 31.700 0.031 0.000 0.791 126 Y N 0.136 120.405 120.300 -0.051 0.000 2.102 126 Y HA -0.252 4.298 4.550 0.000 0.000 0.280 126 Y C 2.117 177.990 175.900 -0.045 0.000 1.178 126 Y CA 1.570 59.652 58.100 -0.031 0.000 1.146 126 Y CB -0.888 37.567 38.460 -0.008 0.000 0.968 126 Y HN -0.268 nan 8.280 nan 0.000 0.504 127 V N 0.139 120.078 119.914 0.042 0.000 2.591 127 V HA -0.259 3.861 4.120 0.000 0.000 0.249 127 V C 1.990 178.029 176.094 -0.091 0.000 1.053 127 V CA 1.529 63.814 62.300 -0.025 0.000 1.068 127 V CB -0.420 31.359 31.823 -0.073 0.000 0.689 127 V HN 0.422 nan 8.190 nan 0.000 0.462 128 M N -0.096 119.448 119.600 -0.094 0.000 2.722 128 M HA -0.007 4.473 4.480 0.000 0.000 0.238 128 M C 1.052 177.300 176.300 -0.088 0.000 1.098 128 M CA 0.803 56.054 55.300 -0.082 0.000 1.062 128 M CB -0.952 31.607 32.600 -0.069 0.000 1.573 128 M HN 0.369 nan 8.290 nan 0.000 0.531 129 D N 0.610 120.932 120.400 -0.129 0.000 2.320 129 D HA 0.018 4.658 4.640 0.000 0.000 0.228 129 D C 1.693 177.921 176.300 -0.120 0.000 0.978 129 D CA 0.789 54.708 54.000 -0.137 0.000 0.905 129 D CB -0.253 40.424 40.800 -0.205 0.000 1.051 129 D HN 0.394 nan 8.370 nan 0.000 0.471 138 E N -0.413 119.786 120.200 -0.001 0.000 3.700 138 E HA 0.691 5.041 4.350 0.000 0.000 0.357 138 E C 1.311 177.916 176.600 0.007 0.000 0.577 138 E CA -0.287 56.114 56.400 0.001 0.000 1.888 138 E CB 0.588 30.288 29.700 0.001 0.000 2.230 138 E HN 0.208 nan 8.360 nan 0.000 0.479 139 L N 1.393 122.623 121.223 0.011 0.000 2.910 139 L HA 0.245 4.585 4.340 0.000 0.000 0.252 139 L C 0.641 177.538 176.870 0.046 0.000 1.195 139 L CA -0.043 54.812 54.840 0.024 0.000 1.003 139 L CB 0.328 42.389 42.059 0.003 0.000 1.328 139 L HN 0.269 nan 8.230 nan 0.000 0.540 140 D N 0.599 121.018 120.400 0.032 0.000 2.219 140 D HA -0.130 4.511 4.640 0.000 0.000 0.205 140 D C 2.171 178.493 176.300 0.037 0.000 0.970 140 D CA 0.776 54.795 54.000 0.033 0.000 0.851 140 D CB 0.411 41.219 40.800 0.014 0.000 0.943 140 D HN 0.321 nan 8.370 nan 0.000 0.488 141 L N 0.523 121.766 121.223 0.033 0.000 1.991 141 L HA -0.342 3.998 4.340 0.000 0.000 0.221 141 L C 2.451 179.342 176.870 0.036 0.000 1.079 141 L CA 1.887 56.741 54.840 0.024 0.000 0.778 141 L CB -0.437 41.636 42.059 0.024 0.000 0.893 141 L HN 0.181 nan 8.230 nan 0.000 0.437 142 H N -0.058 119.000 119.070 -0.020 0.000 2.321 142 H HA -0.245 4.311 4.556 0.000 0.000 0.295 142 H C 2.362 177.680 175.328 -0.015 0.000 1.102 142 H CA 2.468 58.505 56.048 -0.019 0.000 1.266 142 H CB -0.028 29.726 29.762 -0.015 0.000 1.363 142 H HN 0.226 nan 8.280 nan 0.000 0.492 143 R N -0.284 120.220 120.500 0.007 0.000 2.091 143 R HA -0.134 4.206 4.340 0.000 0.000 0.238 143 R C 2.615 178.870 176.300 -0.076 0.000 1.136 143 R CA 1.073 57.148 56.100 -0.042 0.000 0.959 143 R CB -0.413 29.895 30.300 0.014 0.000 0.856 143 R HN 0.439 nan 8.270 nan 0.000 0.437 144 A N 1.561 124.350 122.820 -0.051 0.000 1.877 144 A HA -0.148 4.172 4.320 0.000 0.000 0.216 144 A C 2.099 179.644 177.584 -0.065 0.000 1.186 144 A CA 1.157 53.167 52.037 -0.044 0.000 0.620 144 A CB -0.379 18.605 19.000 -0.027 0.000 0.822 144 A HN 0.074 nan 8.150 nan 0.000 0.443 145 I N 0.097 120.606 120.570 -0.102 0.000 2.118 145 I HA -0.219 3.951 4.170 0.000 0.000 0.241 145 I C 2.552 178.578 176.117 -0.151 0.000 1.070 145 I CA 1.348 62.570 61.300 -0.130 0.000 1.327 145 I CB -1.579 36.325 38.000 -0.159 0.000 1.034 145 I HN 0.138 nan 8.210 nan 0.000 0.405 146 V N 1.369 121.143 119.914 -0.234 0.000 2.380 146 V HA -0.312 3.809 4.120 0.000 0.000 0.251 146 V C 2.778 178.818 176.094 -0.091 0.000 1.063 146 V CA 1.960 64.145 62.300 -0.192 0.000 1.055 146 V CB -1.145 30.536 31.823 -0.237 0.000 0.657 146 V HN 0.512 nan 8.190 nan 0.000 0.455 147 A N -0.605 122.173 122.820 -0.069 0.000 1.872 147 A HA -0.093 4.227 4.320 0.000 0.000 0.214 147 A C 2.197 179.784 177.584 0.005 0.000 1.187 147 A CA 1.549 53.569 52.037 -0.029 0.000 0.614 147 A CB -0.475 18.510 19.000 -0.025 0.000 0.826 147 A HN 0.472 nan 8.150 nan 0.000 0.442 148 L N 0.553 121.790 121.223 0.024 0.000 2.012 148 L HA -0.222 4.119 4.340 0.000 0.000 0.210 148 L C 3.076 180.030 176.870 0.140 0.000 1.073 148 L CA 1.744 56.659 54.840 0.125 0.000 0.748 148 L CB -0.500 41.635 42.059 0.127 0.000 0.891 148 L HN 0.630 nan 8.230 nan 0.000 0.431 149 S N -0.547 115.157 115.700 0.007 0.000 2.402 149 S HA -0.267 4.203 4.470 0.000 0.000 0.233 149 S C 1.691 176.303 174.600 0.020 0.000 1.030 149 S CA 1.554 59.729 58.200 -0.041 0.000 1.003 149 S CB -0.474 62.668 63.200 -0.096 0.000 0.813 149 S HN 0.495 nan 8.310 nan 0.000 0.477 150 E N 0.733 120.953 120.200 0.034 0.000 2.418 150 E HA 0.030 4.380 4.350 0.000 0.000 0.197 150 E C 1.714 178.359 176.600 0.076 0.000 1.026 150 E CA 0.603 57.027 56.400 0.041 0.000 0.862 150 E CB 0.011 29.721 29.700 0.017 0.000 0.799 150 E HN 0.603 nan 8.360 nan 0.000 0.518 151 K N -0.379 120.101 120.400 0.132 0.000 2.367 151 K HA 0.128 4.448 4.320 0.000 0.000 0.194 151 K C 0.221 177.018 176.600 0.328 0.000 1.027 151 K CA -0.058 56.307 56.287 0.131 0.000 1.075 151 K CB 0.483 32.949 32.500 -0.055 0.000 0.845 151 K HN -0.005 nan 8.250 nan 0.000 0.529 152 M N 2.082 121.909 119.600 0.379 0.000 2.188 152 M HA 0.121 4.601 4.480 0.000 0.000 0.354 152 M C -0.331 176.143 176.300 0.290 0.000 1.342 152 M CA 0.591 56.091 55.300 0.334 0.000 1.117 152 M CB 0.720 33.329 32.600 0.015 0.000 1.670 152 M HN -0.146 nan 8.290 nan 0.000 0.466 153 K N 2.322 122.941 120.400 0.365 0.000 2.375 153 K HA 0.841 5.161 4.320 0.000 0.000 0.249 153 K C -1.230 175.601 176.600 0.385 0.000 0.942 153 K CA -0.693 55.779 56.287 0.308 0.000 0.806 153 K CB 2.458 35.082 32.500 0.207 0.000 1.227 153 K HN 0.668 nan 8.250 nan 0.000 0.430 154 A N 1.495 124.520 122.820 0.341 0.000 2.402 154 A HA 0.625 4.945 4.320 0.000 0.000 0.291 154 A C -1.312 176.482 177.584 0.351 0.000 1.051 154 A CA -0.659 51.569 52.037 0.318 0.000 0.716 154 A CB 1.286 20.451 19.000 0.275 0.000 1.223 154 A HN 0.306 nan 8.150 nan 0.000 0.425 155 V N 2.369 122.403 119.914 0.201 0.000 2.638 155 V HA 0.339 4.459 4.120 0.000 0.000 0.306 155 V C -0.868 174.834 176.094 -0.652 0.000 1.052 155 V CA -0.629 61.578 62.300 -0.154 0.000 0.885 155 V CB 2.066 33.845 31.823 -0.074 0.000 0.999 155 V HN 0.990 nan 8.190 nan 0.000 0.424 156 D N 2.935 122.543 120.400 -1.319 0.000 2.383 156 D HA 0.084 4.724 4.640 0.000 0.000 0.252 156 D C 0.713 176.648 176.300 -0.609 0.000 1.166 156 D CA 0.094 53.206 54.000 -1.479 0.000 0.879 156 D CB 1.420 41.456 40.800 -1.274 0.000 1.164 156 D HN 0.507 nan 8.370 nan 0.000 0.462 157 D N 2.755 122.904 120.400 -0.419 0.000 2.348 157 D HA -0.069 4.571 4.640 0.000 0.000 0.216 157 D C 0.598 176.788 176.300 -0.184 0.000 0.970 157 D CA 0.514 54.387 54.000 -0.211 0.000 0.889 157 D CB 0.281 41.015 40.800 -0.110 0.000 0.912 157 D HN 0.449 nan 8.370 nan 0.000 0.524 158 N N -0.035 118.539 118.700 -0.211 0.000 2.205 158 N HA 0.108 4.848 4.740 0.000 0.000 0.201 158 N C 1.420 176.851 175.510 -0.131 0.000 1.128 158 N CA 0.062 53.022 53.050 -0.149 0.000 0.867 158 N CB 0.812 39.227 38.487 -0.122 0.000 0.996 158 N HN 0.039 nan 8.380 nan 0.000 0.503 159 A N 0.509 123.227 122.820 -0.171 0.000 1.874 159 A HA 0.030 4.351 4.320 0.000 0.000 0.214 159 A C 1.702 179.227 177.584 -0.098 0.000 1.189 159 A CA 0.799 52.759 52.037 -0.129 0.000 0.615 159 A CB -0.331 18.570 19.000 -0.165 0.000 0.830 159 A HN 0.154 nan 8.150 nan 0.000 0.443 160 S N 0.476 116.111 115.700 -0.109 0.000 3.811 160 S HA 0.487 4.957 4.470 0.000 0.000 0.205 160 S C -0.021 174.539 174.600 -0.067 0.000 1.445 160 S CA 0.830 58.983 58.200 -0.078 0.000 1.097 160 S CB -1.177 61.977 63.200 -0.077 0.000 1.350 160 S HN 0.861 nan 8.310 nan 0.000 0.471 161 K N 1.220 121.583 120.400 -0.061 0.000 2.639 161 K HA 0.387 4.707 4.320 0.000 0.000 0.279 161 K C -1.046 175.526 176.600 -0.047 0.000 0.976 161 K CA -0.932 55.323 56.287 -0.054 0.000 0.861 161 K CB 0.181 32.643 32.500 -0.064 0.000 1.436 161 K HN 0.348 nan 8.250 nan 0.000 0.400 162 K N 2.449 122.826 120.400 -0.038 0.000 2.307 162 K HA 0.244 4.564 4.320 0.000 0.000 0.285 162 K C 1.697 178.279 176.600 -0.031 0.000 1.073 162 K CA 0.665 56.933 56.287 -0.031 0.000 0.996 162 K CB 0.455 32.940 32.500 -0.025 0.000 0.994 162 K HN 0.797 nan 8.250 nan 0.000 0.452 163 K N 2.292 122.675 120.400 -0.029 0.000 2.444 163 K HA -0.232 4.088 4.320 0.000 0.000 0.200 163 K C 1.259 177.846 176.600 -0.022 0.000 1.045 163 K CA 2.271 58.542 56.287 -0.027 0.000 0.934 163 K CB -0.564 31.924 32.500 -0.019 0.000 0.756 163 K HN 0.637 nan 8.250 nan 0.000 0.477 164 D N -0.533 119.854 120.400 -0.021 0.000 2.349 164 D HA 0.003 4.644 4.640 0.000 0.000 0.215 164 D C 0.107 176.394 176.300 -0.021 0.000 1.016 164 D CA 0.225 54.214 54.000 -0.017 0.000 0.870 164 D CB 0.372 41.164 40.800 -0.014 0.000 0.917 164 D HN 0.580 nan 8.370 nan 0.000 0.524 165 E N 1.338 121.521 120.200 -0.027 0.000 2.400 165 E HA 0.210 4.560 4.350 0.000 0.000 0.232 165 E C -2.253 174.321 176.600 -0.044 0.000 0.988 165 E CA -1.607 54.774 56.400 -0.032 0.000 0.823 165 E CB 1.207 30.888 29.700 -0.032 0.000 1.246 165 E HN 0.241 nan 8.360 nan 0.000 0.441 166 P HA -0.012 nan 4.420 nan 0.000 0.270 166 P C -0.164 177.089 177.300 -0.079 0.000 1.223 166 P CA -0.140 62.928 63.100 -0.054 0.000 0.785 166 P CB 0.824 32.500 31.700 -0.039 0.000 0.923 167 S N 0.632 116.263 115.700 -0.115 0.000 2.652 167 S HA 0.165 4.636 4.470 0.000 0.000 0.270 167 S C 1.107 175.600 174.600 -0.179 0.000 1.243 167 S CA -0.604 57.486 58.200 -0.183 0.000 0.999 167 S CB 0.149 63.178 63.200 -0.284 0.000 0.973 167 S HN 0.325 nan 8.310 nan 0.000 0.544 168 L N 2.200 123.295 121.223 -0.214 0.000 2.042 168 L HA 0.094 4.434 4.340 0.000 0.000 0.210 168 L C 0.273 177.140 176.870 -0.006 0.000 1.076 168 L CA 1.828 56.621 54.840 -0.079 0.000 0.749 168 L CB -0.752 41.319 42.059 0.020 0.000 0.893 168 L HN 0.837 nan 8.230 nan 0.000 0.432 169 Y N -4.948 115.334 120.300 -0.031 0.000 2.638 169 Y HA 0.605 5.155 4.550 0.000 0.000 0.339 169 Y C -0.137 175.738 175.900 -0.042 0.000 1.084 169 Y CA -1.654 56.417 58.100 -0.048 0.000 1.068 169 Y CB 0.169 38.595 38.460 -0.056 0.000 1.294 169 Y HN -0.386 nan 8.280 nan 0.000 0.480 170 T N 2.610 117.247 114.554 0.138 0.000 2.817 170 T HA 0.562 4.913 4.350 0.000 0.000 0.293 170 T C -0.512 174.304 174.700 0.194 0.000 0.964 170 T CA -0.281 61.869 62.100 0.084 0.000 1.085 170 T CB 0.400 69.275 68.868 0.011 0.000 0.921 170 T HN 0.842 nan 8.240 nan 0.000 0.502 171 S N 2.256 118.097 115.700 0.236 0.000 2.541 171 S HA 0.728 5.198 4.470 0.000 0.000 0.271 171 S C -2.033 172.799 174.600 0.387 0.000 1.133 171 S CA -1.061 57.348 58.200 0.348 0.000 0.876 171 S CB 1.165 64.562 63.200 0.329 0.000 1.105 171 S HN 0.639 nan 8.310 nan 0.000 0.470 172 W N 0.874 122.301 121.300 0.213 0.000 2.844 172 W HA 0.622 5.283 4.660 0.001 0.000 0.340 172 W C -0.470 176.089 176.519 0.067 0.000 1.093 172 W CA -0.388 57.038 57.345 0.134 0.000 1.212 172 W CB 2.305 31.845 29.460 0.132 0.000 1.422 172 W HN 0.672 nan 8.180 nan 0.000 0.515 173 T N 4.409 119.079 114.554 0.194 0.000 2.749 173 T HA 0.603 4.954 4.350 0.000 0.000 0.287 173 T C -0.367 174.409 174.700 0.126 0.000 0.970 173 T CA -0.492 61.685 62.100 0.129 0.000 0.980 173 T CB 0.110 69.019 68.868 0.069 0.000 0.924 173 T HN 0.064 nan 8.240 nan 0.000 0.456 174 L N 3.313 124.586 121.223 0.083 0.000 2.325 174 L HA 0.785 5.126 4.340 0.000 0.000 0.278 174 L C 0.230 177.201 176.870 0.169 0.000 1.023 174 L CA -0.778 54.092 54.840 0.050 0.000 0.811 174 L CB 1.656 43.623 42.059 -0.153 0.000 1.249 174 L HN 0.697 nan 8.230 nan 0.000 0.431 175 S N 1.364 117.222 115.700 0.263 0.000 2.537 175 S HA 0.759 5.229 4.470 0.000 0.000 0.270 175 S C -1.234 173.600 174.600 0.390 0.000 1.142 175 S CA -0.743 57.619 58.200 0.269 0.000 0.870 175 S CB 2.349 65.659 63.200 0.183 0.000 1.112 175 S HN 0.422 nan 8.310 nan 0.000 0.466 176 F N 1.069 121.112 119.950 0.155 0.000 2.581 176 F HA 0.690 5.217 4.527 0.000 0.000 0.311 176 F C -1.024 174.842 175.800 0.110 0.000 1.113 176 F CA -0.142 57.934 58.000 0.127 0.000 0.935 176 F CB 2.205 41.282 39.000 0.129 0.000 1.232 176 F HN 0.737 nan 8.300 nan 0.000 0.445 177 T N 4.945 119.137 114.554 -0.604 0.000 2.807 177 T HA 0.912 5.262 4.350 0.000 0.000 0.279 177 T C -0.612 173.686 174.700 -0.671 0.000 0.993 177 T CA -0.406 61.437 62.100 -0.429 0.000 0.970 177 T CB 1.358 70.094 68.868 -0.221 0.000 0.950 177 T HN 0.866 nan 8.240 nan 0.000 0.441 178 A N 4.098 126.720 122.820 -0.330 0.000 2.567 178 A HA 0.869 5.189 4.320 0.000 0.000 0.289 178 A C -2.375 175.206 177.584 -0.005 0.000 1.177 178 A CA -1.532 50.384 52.037 -0.201 0.000 0.694 178 A CB 0.558 19.484 19.000 -0.123 0.000 1.292 178 A HN 0.500 nan 8.150 nan 0.000 0.425 179 P HA 0.019 nan 4.420 nan 0.000 0.212 179 P C 0.558 178.023 177.300 0.276 0.000 1.180 179 P CA 1.489 64.641 63.100 0.086 0.000 0.902 179 P CB -0.296 31.441 31.700 0.063 0.000 0.778 180 T N -0.500 114.206 114.554 0.254 0.000 2.900 180 T HA 0.118 4.468 4.350 0.000 0.000 0.307 180 T C 1.441 176.308 174.700 0.277 0.000 1.065 180 T CA 0.301 62.561 62.100 0.268 0.000 1.105 180 T CB 0.581 69.556 68.868 0.179 0.000 0.979 180 T HN 0.137 nan 8.240 nan 0.000 0.544 181 S N 0.164 115.882 115.700 0.030 0.000 2.425 181 S HA -0.070 4.401 4.470 0.000 0.000 0.225 181 S C 1.705 176.294 174.600 -0.018 0.000 1.024 181 S CA 0.496 58.632 58.200 -0.107 0.000 0.951 181 S CB -0.343 62.493 63.200 -0.608 0.000 0.796 181 S HN 0.768 nan 8.310 nan 0.000 0.498 182 E N 1.264 121.460 120.200 -0.007 0.000 2.152 182 E HA -0.176 4.174 4.350 0.000 0.000 0.192 182 E C 2.059 178.705 176.600 0.077 0.000 0.983 182 E CA 0.993 57.407 56.400 0.024 0.000 0.818 182 E CB -0.189 29.528 29.700 0.029 0.000 0.758 182 E HN 0.818 nan 8.360 nan 0.000 0.467 183 E N 0.237 120.535 120.200 0.165 0.000 2.051 183 E HA -0.203 4.147 4.350 0.000 0.000 0.192 183 E C 1.967 178.703 176.600 0.226 0.000 0.991 183 E CA 1.051 57.599 56.400 0.247 0.000 0.799 183 E CB -0.138 29.769 29.700 0.344 0.000 0.748 183 E HN 0.277 nan 8.360 nan 0.000 0.449 184 A N 1.124 124.071 122.820 0.213 0.000 1.892 184 A HA -0.289 4.031 4.320 0.000 0.000 0.218 184 A C 2.187 179.931 177.584 0.267 0.000 1.188 184 A CA 1.933 54.127 52.037 0.262 0.000 0.631 184 A CB -0.753 18.344 19.000 0.161 0.000 0.822 184 A HN 0.440 nan 8.150 nan 0.000 0.447 185 Q N -1.287 118.594 119.800 0.135 0.000 2.123 185 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 185 Q C 2.084 178.113 176.000 0.049 0.000 0.966 185 Q CA 1.789 57.644 55.803 0.086 0.000 0.845 185 Q CB -0.166 28.590 28.738 0.029 0.000 0.907 185 Q HN 0.648 nan 8.270 nan 0.000 0.439 186 T N 0.123 114.659 114.554 -0.030 0.000 2.746 186 T HA -0.100 4.250 4.350 0.000 0.000 0.267 186 T C 1.829 176.474 174.700 -0.091 0.000 1.039 186 T CA 1.320 63.329 62.100 -0.151 0.000 1.142 186 T CB -0.116 68.466 68.868 -0.476 0.000 0.866 186 T HN 0.081 nan 8.240 nan 0.000 0.444 187 V N 1.207 121.105 119.914 -0.027 0.000 2.379 187 V HA -0.051 4.069 4.120 0.000 0.000 0.245 187 V C 2.354 178.453 176.094 0.008 0.000 1.044 187 V CA 1.119 63.424 62.300 0.008 0.000 1.036 187 V CB -0.549 31.280 31.823 0.009 0.000 0.664 187 V HN 0.316 nan 8.190 nan 0.000 0.453 188 L N -0.136 121.141 121.223 0.090 0.000 2.017 188 L HA -0.144 4.197 4.340 0.000 0.000 0.208 188 L C 2.561 179.532 176.870 0.169 0.000 1.073 188 L CA 2.189 57.127 54.840 0.163 0.000 0.745 188 L CB -0.568 41.649 42.059 0.264 0.000 0.894 188 L HN 0.246 nan 8.230 nan 0.000 0.432 189 S N -0.350 115.429 115.700 0.131 0.000 2.370 189 S HA -0.141 4.329 4.470 0.000 0.000 0.226 189 S C 1.861 176.531 174.600 0.117 0.000 1.033 189 S CA 1.182 59.464 58.200 0.138 0.000 1.011 189 S CB -0.914 62.343 63.200 0.094 0.000 0.852 189 S HN 0.726 nan 8.310 nan 0.000 0.457 190 G N -0.211 108.645 108.800 0.093 0.000 2.418 190 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 190 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 190 G C 1.292 176.086 174.900 -0.176 0.000 1.158 190 G CA 0.830 45.997 45.100 0.112 0.000 0.771 190 G HN 0.518 nan 8.290 nan 0.000 0.545 191 Y N 1.350 121.305 120.300 -0.576 0.000 2.114 191 Y HA -0.029 4.522 4.550 0.000 0.000 0.284 191 Y C 2.628 178.355 175.900 -0.289 0.000 1.143 191 Y CA 0.898 58.414 58.100 -0.973 0.000 1.135 191 Y CB -0.449 37.568 38.460 -0.739 0.000 0.980 191 Y HN 0.179 nan 8.280 nan 0.000 0.499 192 I N 0.168 120.715 120.570 -0.038 0.000 2.091 192 I HA -0.391 3.779 4.170 0.000 0.000 0.239 192 I C 2.007 178.223 176.117 0.165 0.000 1.061 192 I CA 1.958 63.351 61.300 0.154 0.000 1.317 192 I CB -0.565 37.636 38.000 0.335 0.000 1.031 192 I HN 0.154 nan 8.210 nan 0.000 0.401 193 D N -0.210 120.279 120.400 0.147 0.000 2.190 193 D HA -0.262 4.378 4.640 0.000 0.000 0.200 193 D C 1.821 178.160 176.300 0.065 0.000 0.992 193 D CA 1.426 55.496 54.000 0.117 0.000 0.854 193 D CB -0.380 40.487 40.800 0.112 0.000 0.936 193 D HN 0.509 nan 8.370 nan 0.000 0.462 194 Y N 0.695 120.909 120.300 -0.144 0.000 2.243 194 Y HA -0.094 4.456 4.550 0.000 0.000 0.293 194 Y C 2.007 177.792 175.900 -0.191 0.000 1.124 194 Y CA 0.925 58.929 58.100 -0.161 0.000 1.159 194 Y CB -0.023 38.292 38.460 -0.242 0.000 1.008 194 Y HN -0.174 nan 8.280 nan 0.000 0.527 195 I N 0.072 120.498 120.570 -0.240 0.000 2.286 195 I HA -0.265 3.905 4.170 0.000 0.000 0.248 195 I C 2.400 178.453 176.117 -0.108 0.000 1.115 195 I CA 1.392 62.497 61.300 -0.325 0.000 1.392 195 I CB -1.526 36.158 38.000 -0.526 0.000 1.065 195 I HN 0.260 nan 8.210 nan 0.000 0.418 196 S N 1.247 116.993 115.700 0.077 0.000 2.353 196 S HA -0.189 4.281 4.470 0.000 0.000 0.222 196 S C 2.268 176.775 174.600 -0.155 0.000 1.035 196 S CA 1.593 59.813 58.200 0.033 0.000 1.025 196 S CB -0.433 62.763 63.200 -0.006 0.000 0.902 196 S HN 0.560 nan 8.310 nan 0.000 0.440 197 A N 0.987 123.703 122.820 -0.174 0.000 1.986 197 A HA -0.093 4.228 4.320 0.000 0.000 0.220 197 A C 2.047 179.498 177.584 -0.222 0.000 1.171 197 A CA 1.257 53.174 52.037 -0.200 0.000 0.640 197 A CB -0.627 18.275 19.000 -0.163 0.000 0.811 197 A HN 0.359 nan 8.150 nan 0.000 0.451 198 L N -0.600 120.457 121.223 -0.276 0.000 2.005 198 L HA -0.122 4.219 4.340 0.000 0.000 0.207 198 L C 2.664 179.450 176.870 -0.140 0.000 1.072 198 L CA 1.629 56.327 54.840 -0.237 0.000 0.744 198 L CB -0.913 40.957 42.059 -0.315 0.000 0.895 198 L HN 0.212 nan 8.230 nan 0.000 0.433 199 V N -1.210 118.638 119.914 -0.109 0.000 2.287 199 V HA -0.307 3.813 4.120 0.000 0.000 0.248 199 V C 2.505 178.570 176.094 -0.048 0.000 1.053 199 V CA 1.617 63.897 62.300 -0.033 0.000 1.027 199 V CB -0.597 31.253 31.823 0.046 0.000 0.646 199 V HN 0.253 nan 8.190 nan 0.000 0.447 200 V N -0.433 119.338 119.914 -0.240 0.000 2.332 200 V HA -0.331 3.790 4.120 0.000 0.000 0.248 200 V C 2.492 178.562 176.094 -0.039 0.000 1.055 200 V CA 2.348 64.472 62.300 -0.293 0.000 1.038 200 V CB -0.668 30.851 31.823 -0.506 0.000 0.651 200 V HN 0.525 nan 8.190 nan 0.000 0.450 201 K N -0.333 120.022 120.400 -0.074 0.000 2.002 201 K HA -0.219 4.101 4.320 0.000 0.000 0.209 201 K C 2.232 178.833 176.600 0.002 0.000 1.048 201 K CA 1.975 58.239 56.287 -0.038 0.000 0.930 201 K CB -0.158 32.302 32.500 -0.067 0.000 0.714 201 K HN 0.562 nan 8.250 nan 0.000 0.438 202 E N -0.085 120.117 120.200 0.003 0.000 2.077 202 E HA -0.133 4.217 4.350 0.000 0.000 0.193 202 E C 2.103 178.740 176.600 0.061 0.000 0.989 202 E CA 1.168 57.583 56.400 0.024 0.000 0.800 202 E CB 0.011 29.722 29.700 0.017 0.000 0.746 202 E HN 0.195 nan 8.360 nan 0.000 0.452 203 S N 0.812 116.581 115.700 0.114 0.000 2.370 203 S HA -0.142 4.328 4.470 0.000 0.000 0.226 203 S C 1.995 176.672 174.600 0.128 0.000 1.033 203 S CA 0.879 59.179 58.200 0.167 0.000 1.011 203 S CB -0.121 63.288 63.200 0.348 0.000 0.852 203 S HN 0.213 nan 8.310 nan 0.000 0.457 204 I N 0.860 121.504 120.570 0.124 0.000 2.500 204 I HA -0.084 4.086 4.170 0.000 0.000 0.252 204 I C 2.582 178.729 176.117 0.050 0.000 1.142 204 I CA 0.859 62.209 61.300 0.084 0.000 1.451 204 I CB -0.201 37.845 38.000 0.076 0.000 1.093 204 I HN 0.312 nan 8.210 nan 0.000 0.430 205 E N 1.012 121.235 120.200 0.039 0.000 2.110 205 E HA -0.234 4.116 4.350 0.000 0.000 0.193 205 E C 1.923 178.536 176.600 0.021 0.000 0.988 205 E CA 0.950 57.364 56.400 0.023 0.000 0.804 205 E CB 0.047 29.756 29.700 0.015 0.000 0.745 205 E HN 0.450 nan 8.360 nan 0.000 0.458 206 N N -0.012 118.704 118.700 0.027 0.000 2.043 206 N HA -0.167 4.573 4.740 0.000 0.000 0.193 206 N C 1.959 177.472 175.510 0.005 0.000 1.037 206 N CA 1.381 54.441 53.050 0.016 0.000 0.851 206 N CB -0.045 38.455 38.487 0.021 0.000 1.027 206 N HN 0.047 nan 8.380 nan 0.000 0.422 207 V N 1.726 121.650 119.914 0.017 0.000 2.287 207 V HA -0.232 3.888 4.120 0.000 0.000 0.248 207 V C 2.403 178.502 176.094 0.008 0.000 1.053 207 V CA 1.593 63.898 62.300 0.010 0.000 1.027 207 V CB -0.426 31.435 31.823 0.064 0.000 0.646 207 V HN 0.297 nan 8.190 nan 0.000 0.447 208 R N -0.029 120.481 120.500 0.016 0.000 2.091 208 R HA -0.167 4.173 4.340 0.000 0.000 0.238 208 R C 2.253 178.555 176.300 0.004 0.000 1.136 208 R CA 1.776 57.882 56.100 0.010 0.000 0.959 208 R CB -0.450 29.856 30.300 0.011 0.000 0.856 208 R HN 0.522 nan 8.270 nan 0.000 0.437 209 N N 0.828 119.529 118.700 0.003 0.000 2.104 209 N HA -0.161 4.579 4.740 0.000 0.000 0.190 209 N C 1.444 176.950 175.510 -0.006 0.000 1.024 209 N CA 1.397 54.447 53.050 -0.000 0.000 0.853 209 N CB -0.118 38.369 38.487 -0.000 0.000 1.008 209 N HN 0.203 nan 8.380 nan 0.000 0.424 210 K N 0.187 120.578 120.400 -0.016 0.000 2.147 210 K HA -0.076 4.245 4.320 0.000 0.000 0.205 210 K C 1.838 178.426 176.600 -0.020 0.000 1.049 210 K CA 0.557 56.827 56.287 -0.028 0.000 0.936 210 K CB -0.172 32.298 32.500 -0.050 0.000 0.722 210 K HN 0.060 nan 8.250 nan 0.000 0.446 211 L N 1.522 122.738 121.223 -0.011 0.000 2.109 211 L HA -0.116 4.224 4.340 0.000 0.000 0.207 211 L C 2.140 179.013 176.870 0.005 0.000 1.086 211 L CA 1.722 56.560 54.840 -0.004 0.000 0.760 211 L CB -0.321 41.738 42.059 -0.001 0.000 0.910 211 L HN 0.168 nan 8.230 nan 0.000 0.437 212 E N -0.446 119.757 120.200 0.006 0.000 2.077 212 E HA -0.223 4.128 4.350 0.000 0.000 0.193 212 E C 2.100 178.715 176.600 0.024 0.000 0.989 212 E CA 1.356 57.764 56.400 0.012 0.000 0.800 212 E CB 0.006 29.712 29.700 0.010 0.000 0.746 212 E HN 0.477 nan 8.360 nan 0.000 0.452 213 I N 1.473 122.055 120.570 0.021 0.000 2.142 213 I HA -0.231 3.939 4.170 0.000 0.000 0.240 213 I C 2.509 178.667 176.117 0.068 0.000 1.078 213 I CA 1.340 62.662 61.300 0.036 0.000 1.343 213 I CB -1.233 36.772 38.000 0.007 0.000 1.046 213 I HN 0.113 nan 8.210 nan 0.000 0.405 214 K N 1.161 121.585 120.400 0.041 0.000 2.063 214 K HA -0.165 4.155 4.320 0.000 0.000 0.208 214 K C 2.005 178.664 176.600 0.099 0.000 1.048 214 K CA 2.126 58.453 56.287 0.067 0.000 0.928 214 K CB -0.543 31.970 32.500 0.021 0.000 0.713 214 K HN 0.264 nan 8.250 nan 0.000 0.442 215 T N 0.662 115.249 114.554 0.055 0.000 2.746 215 T HA -0.172 4.179 4.350 0.000 0.000 0.267 215 T C 1.730 176.459 174.700 0.049 0.000 1.039 215 T CA 1.475 63.599 62.100 0.039 0.000 1.142 215 T CB -0.220 68.657 68.868 0.015 0.000 0.866 215 T HN 0.403 nan 8.240 nan 0.000 0.444 216 Q N -0.327 119.512 119.800 0.065 0.000 2.020 216 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 216 Q C 2.127 178.174 176.000 0.078 0.000 0.982 216 Q CA 1.372 57.211 55.803 0.059 0.000 0.838 216 Q CB -0.272 28.505 28.738 0.066 0.000 0.899 216 Q HN 0.510 nan 8.270 nan 0.000 0.423 217 F N 1.814 121.757 119.950 -0.012 0.000 2.025 217 F HA -0.256 4.271 4.527 0.000 0.000 0.297 217 F C 2.226 178.020 175.800 -0.010 0.000 1.132 217 F CA 1.908 59.901 58.000 -0.011 0.000 1.191 217 F CB -0.219 38.774 39.000 -0.012 0.000 0.963 217 F HN 0.109 nan 8.300 nan 0.000 0.481 218 E N 0.563 120.802 120.200 0.064 0.000 2.118 218 E HA -0.263 4.087 4.350 0.000 0.000 0.195 218 E C 2.219 178.743 176.600 -0.128 0.000 0.992 218 E CA 1.372 57.743 56.400 -0.047 0.000 0.804 218 E CB -0.561 29.176 29.700 0.061 0.000 0.741 218 E HN 0.506 nan 8.360 nan 0.000 0.458 219 K N 1.099 121.453 120.400 -0.078 0.000 2.057 219 K HA -0.163 4.157 4.320 0.000 0.000 0.207 219 K C 1.867 178.400 176.600 -0.110 0.000 1.049 219 K CA 1.364 57.608 56.287 -0.072 0.000 0.931 219 K CB 0.039 32.516 32.500 -0.038 0.000 0.714 219 K HN 0.051 nan 8.250 nan 0.000 0.440 220 E N 0.183 120.293 120.200 -0.151 0.000 2.152 220 E HA -0.164 4.186 4.350 0.000 0.000 0.192 220 E C 1.936 178.395 176.600 -0.235 0.000 0.983 220 E CA 0.858 57.159 56.400 -0.164 0.000 0.818 220 E CB 0.141 29.756 29.700 -0.141 0.000 0.758 220 E HN 0.153 nan 8.360 nan 0.000 0.467 221 K N 0.873 121.035 120.400 -0.396 0.000 2.148 221 K HA -0.125 4.195 4.320 0.000 0.000 0.204 221 K C 1.947 178.423 176.600 -0.207 0.000 1.050 221 K CA 0.444 56.493 56.287 -0.396 0.000 0.942 221 K CB -0.063 32.047 32.500 -0.650 0.000 0.724 221 K HN 0.016 nan 8.250 nan 0.000 0.446 222 L N 0.053 121.177 121.223 -0.164 0.000 2.109 222 L HA 0.107 4.447 4.340 0.000 0.000 0.207 222 L C 1.956 178.783 176.870 -0.071 0.000 1.086 222 L CA 1.916 56.701 54.840 -0.092 0.000 0.760 222 L CB -0.726 41.294 42.059 -0.065 0.000 0.910 222 L HN 0.160 nan 8.230 nan 0.000 0.437 223 A N -0.988 121.786 122.820 -0.077 0.000 1.969 223 A HA -0.223 4.098 4.320 0.000 0.000 0.218 223 A C 2.311 179.863 177.584 -0.053 0.000 1.169 223 A CA 1.525 53.529 52.037 -0.055 0.000 0.635 223 A CB -0.606 18.363 19.000 -0.051 0.000 0.810 223 A HN 0.663 nan 8.150 nan 0.000 0.445 224 Q N -0.410 119.347 119.800 -0.072 0.000 2.079 224 Q HA -0.207 4.133 4.340 0.000 0.000 0.200 224 Q C 1.121 177.092 176.000 -0.049 0.000 0.974 224 Q CA 1.689 57.456 55.803 -0.061 0.000 0.840 224 Q CB -0.153 28.537 28.738 -0.079 0.000 0.898 224 Q HN 0.534 nan 8.270 nan 0.000 0.430 225 D N 0.116 120.483 120.400 -0.055 0.000 2.178 225 D HA -0.112 4.528 4.640 0.000 0.000 0.202 225 D C 1.901 178.186 176.300 -0.026 0.000 0.974 225 D CA 0.872 54.849 54.000 -0.038 0.000 0.841 225 D CB -0.015 40.762 40.800 -0.038 0.000 0.953 225 D HN 0.265 nan 8.370 nan 0.000 0.478 226 R N -0.007 120.477 120.500 -0.027 0.000 2.092 226 R HA 0.014 4.354 4.340 0.000 0.000 0.231 226 R C 2.424 178.714 176.300 -0.017 0.000 1.119 226 R CA 0.589 56.678 56.100 -0.019 0.000 0.970 226 R CB -0.112 30.177 30.300 -0.019 0.000 0.864 226 R HN 0.233 nan 8.270 nan 0.000 0.440 227 I N 0.837 121.395 120.570 -0.020 0.000 2.286 227 I HA -0.238 3.932 4.170 0.000 0.000 0.245 227 I C 2.052 178.161 176.117 -0.014 0.000 1.104 227 I CA 1.300 62.591 61.300 -0.016 0.000 1.397 227 I CB -0.089 37.901 38.000 -0.018 0.000 1.072 227 I HN 0.068 nan 8.210 nan 0.000 0.417 228 K N 0.009 120.400 120.400 -0.015 0.000 2.152 228 K HA -0.222 4.099 4.320 0.000 0.000 0.206 228 K C 2.083 178.678 176.600 -0.009 0.000 1.048 228 K CA 1.596 57.876 56.287 -0.012 0.000 0.933 228 K CB -0.140 32.352 32.500 -0.012 0.000 0.721 228 K HN 0.176 nan 8.250 nan 0.000 0.447 229 M N 0.906 120.500 119.600 -0.010 0.000 2.200 229 M HA -0.100 4.380 4.480 0.000 0.000 0.265 229 M C 1.934 178.230 176.300 -0.007 0.000 1.066 229 M CA 1.484 56.780 55.300 -0.008 0.000 1.127 229 M CB 0.171 32.766 32.600 -0.008 0.000 1.379 229 M HN -0.195 nan 8.290 nan 0.000 0.420 230 K N 0.324 120.719 120.400 -0.008 0.000 2.097 230 K HA -0.109 4.211 4.320 0.000 0.000 0.205 230 K C 1.541 178.137 176.600 -0.007 0.000 1.050 230 K CA 1.236 57.518 56.287 -0.008 0.000 0.938 230 K CB -0.443 32.052 32.500 -0.008 0.000 0.718 230 K HN 0.401 nan 8.250 nan 0.000 0.442 231 N N 1.100 119.796 118.700 -0.006 0.000 2.069 231 N HA -0.165 4.575 4.740 0.000 0.000 0.191 231 N C 1.787 177.295 175.510 -0.003 0.000 1.031 231 N CA 0.990 54.038 53.050 -0.004 0.000 0.852 231 N CB -0.273 38.212 38.487 -0.004 0.000 1.018 231 N HN 0.210 nan 8.380 nan 0.000 0.423 232 Q N 0.454 120.252 119.800 -0.004 0.000 2.030 232 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 232 Q C 2.144 178.142 176.000 -0.004 0.000 0.986 232 Q CA 0.770 56.571 55.803 -0.003 0.000 0.843 232 Q CB -0.753 27.983 28.738 -0.003 0.000 0.904 232 Q HN 0.291 nan 8.270 nan 0.000 0.420 233 L N 1.741 122.961 121.223 -0.005 0.000 2.043 233 L HA -0.222 4.118 4.340 0.000 0.000 0.212 233 L C 1.542 178.406 176.870 -0.009 0.000 1.075 233 L CA 2.059 56.895 54.840 -0.006 0.000 0.752 233 L CB -0.780 41.275 42.059 -0.007 0.000 0.891 233 L HN 0.113 nan 8.230 nan 0.000 0.432 234 D N -0.269 120.125 120.400 -0.009 0.000 2.097 234 D HA -0.143 4.497 4.640 0.000 0.000 0.195 234 D C 2.228 178.520 176.300 -0.013 0.000 0.989 234 D CA 1.597 55.589 54.000 -0.013 0.000 0.827 234 D CB -0.358 40.436 40.800 -0.011 0.000 0.966 234 D HN 0.486 nan 8.370 nan 0.000 0.456 235 A N 1.304 124.122 122.820 -0.004 0.000 1.908 235 A HA -0.230 4.090 4.320 0.000 0.000 0.218 235 A C 1.950 179.536 177.584 0.004 0.000 1.181 235 A CA 1.636 53.676 52.037 0.005 0.000 0.627 235 A CB -0.545 18.461 19.000 0.011 0.000 0.818 235 A HN 0.137 nan 8.150 nan 0.000 0.445 236 N N -0.114 118.586 118.700 0.000 0.000 2.309 236 N HA -0.040 4.701 4.740 0.000 0.000 0.182 236 N C 1.535 177.042 175.510 -0.004 0.000 1.018 236 N CA 1.200 54.252 53.050 0.004 0.000 0.876 236 N CB -0.423 38.066 38.487 0.002 0.000 0.972 236 N HN 0.593 nan 8.380 nan 0.000 0.434 237 I N 0.899 121.457 120.570 -0.021 0.000 2.315 237 I HA -0.212 3.958 4.170 0.000 0.000 0.248 237 I C 2.178 178.245 176.117 -0.084 0.000 1.117 237 I CA 0.845 62.121 61.300 -0.040 0.000 1.404 237 I CB -0.036 37.940 38.000 -0.039 0.000 1.071 237 I HN 0.041 nan 8.210 nan 0.000 0.419 238 Q N 0.342 120.080 119.800 -0.103 0.000 2.079 238 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 238 Q C 2.251 178.093 176.000 -0.262 0.000 0.974 238 Q CA 1.367 57.029 55.803 -0.234 0.000 0.840 238 Q CB -0.463 28.174 28.738 -0.168 0.000 0.898 238 Q HN 0.438 nan 8.270 nan 0.000 0.430 239 R N 0.167 120.663 120.500 -0.007 0.000 2.091 239 R HA -0.150 4.191 4.340 0.000 0.000 0.238 239 R C 2.201 178.620 176.300 0.198 0.000 1.136 239 R CA 1.018 57.244 56.100 0.210 0.000 0.959 239 R CB -0.200 30.192 30.300 0.152 0.000 0.856 239 R HN 0.160 nan 8.270 nan 0.000 0.437 240 L N 1.157 122.415 121.223 0.059 0.000 2.109 240 L HA -0.085 4.255 4.340 0.000 0.000 0.207 240 L C 1.806 178.686 176.870 0.016 0.000 1.086 240 L CA 1.599 56.473 54.840 0.057 0.000 0.760 240 L CB -0.703 41.368 42.059 0.020 0.000 0.910 240 L HN 0.176 nan 8.230 nan 0.000 0.437 241 N N -0.793 117.856 118.700 -0.084 0.000 2.069 241 N HA -0.267 4.473 4.740 0.000 0.000 0.191 241 N C 1.872 177.344 175.510 -0.063 0.000 1.031 241 N CA 1.826 54.796 53.050 -0.132 0.000 0.852 241 N CB -0.220 38.098 38.487 -0.282 0.000 1.018 241 N HN 0.366 nan 8.380 nan 0.000 0.423 242 Y N 1.420 121.694 120.300 -0.042 0.000 2.181 242 Y HA -0.034 4.516 4.550 0.000 0.000 0.288 242 Y C 2.817 178.608 175.900 -0.181 0.000 1.146 242 Y CA 0.485 58.462 58.100 -0.205 0.000 1.164 242 Y CB -0.976 37.219 38.460 -0.441 0.000 0.982 242 Y HN 0.002 nan 8.280 nan 0.000 0.515 243 S N 0.237 116.037 115.700 0.166 0.000 2.368 243 S HA -0.225 4.246 4.470 0.000 0.000 0.226 243 S C 2.109 176.746 174.600 0.062 0.000 1.044 243 S CA 1.528 59.816 58.200 0.147 0.000 1.062 243 S CB -0.876 62.425 63.200 0.169 0.000 0.931 243 S HN 0.344 nan 8.310 nan 0.000 0.440 244 L N 2.445 123.694 121.223 0.044 0.000 1.978 244 L HA -0.207 4.133 4.340 0.000 0.000 0.218 244 L C 1.676 178.552 176.870 0.010 0.000 1.075 244 L CA 2.085 56.938 54.840 0.021 0.000 0.767 244 L CB -1.184 40.881 42.059 0.010 0.000 0.890 244 L HN 0.164 nan 8.230 nan 0.000 0.434 245 D N -0.489 119.918 120.400 0.010 0.000 2.104 245 D HA -0.197 4.443 4.640 0.000 0.000 0.194 245 D C 2.310 178.594 176.300 -0.028 0.000 0.994 245 D CA 2.015 56.013 54.000 -0.005 0.000 0.830 245 D CB -0.229 40.575 40.800 0.007 0.000 0.959 245 D HN 0.473 nan 8.370 nan 0.000 0.452 246 I N 0.946 121.487 120.570 -0.047 0.000 2.315 246 I HA -0.215 3.956 4.170 0.000 0.000 0.248 246 I C 2.448 178.557 176.117 -0.014 0.000 1.117 246 I CA 0.881 62.151 61.300 -0.049 0.000 1.404 246 I CB -0.213 37.749 38.000 -0.065 0.000 1.071 246 I HN -0.079 nan 8.210 nan 0.000 0.419 247 A N 1.099 123.920 122.820 0.002 0.000 1.877 247 A HA -0.217 4.103 4.320 0.000 0.000 0.216 247 A C 2.128 179.709 177.584 -0.005 0.000 1.186 247 A CA 1.852 53.891 52.037 0.004 0.000 0.620 247 A CB -0.694 18.313 19.000 0.011 0.000 0.822 247 A HN 0.403 nan 8.150 nan 0.000 0.443 248 N N 0.436 119.132 118.700 -0.006 0.000 2.104 248 N HA -0.158 4.582 4.740 0.000 0.000 0.190 248 N C 1.898 177.401 175.510 -0.012 0.000 1.024 248 N CA 1.645 54.690 53.050 -0.008 0.000 0.853 248 N CB -0.531 37.952 38.487 -0.007 0.000 1.008 248 N HN 0.478 nan 8.380 nan 0.000 0.424 249 A N 0.646 123.456 122.820 -0.017 0.000 1.972 249 A HA 0.076 4.396 4.320 0.000 0.000 0.219 249 A C 2.141 179.715 177.584 -0.017 0.000 1.169 249 A CA 1.688 53.713 52.037 -0.020 0.000 0.635 249 A CB -0.411 18.572 19.000 -0.029 0.000 0.810 249 A HN 0.328 nan 8.150 nan 0.000 0.446 250 A N -2.013 120.799 122.820 -0.015 0.000 2.218 250 A HA 0.422 4.742 4.320 0.000 0.000 0.209 250 A C 1.779 179.354 177.584 -0.015 0.000 1.168 250 A CA 1.156 53.185 52.037 -0.013 0.000 0.804 250 A CB -0.769 18.225 19.000 -0.010 0.000 0.834 250 A HN 1.835 nan 8.150 nan 0.000 0.482 251 G N -0.591 108.201 108.800 -0.014 0.000 2.143 251 G HA2 -0.218 3.742 3.960 0.000 0.000 0.249 251 G HA3 -0.218 3.742 3.960 0.000 0.000 0.249 251 G C 0.129 175.016 174.900 -0.021 0.000 0.981 251 G CA 0.243 45.334 45.100 -0.015 0.000 0.665 251 G HN 0.509 nan 8.290 nan 0.000 0.528 252 I N 0.816 121.373 120.570 -0.022 0.000 2.260 252 I HA 0.189 4.359 4.170 0.000 0.000 0.297 252 I C 1.451 177.554 176.117 -0.023 0.000 1.143 252 I CA -0.059 61.222 61.300 -0.032 0.000 1.271 252 I CB 0.639 38.619 38.000 -0.032 0.000 1.461 252 I HN 0.096 nan 8.210 nan 0.000 0.530 253 K N 4.046 124.432 120.400 -0.023 0.000 2.168 253 K HA 0.147 4.467 4.320 0.000 0.000 0.201 253 K C 0.520 177.116 176.600 -0.007 0.000 1.049 253 K CA 0.557 56.839 56.287 -0.010 0.000 0.974 253 K CB 0.358 32.856 32.500 -0.003 0.000 0.792 253 K HN 0.408 nan 8.250 nan 0.000 0.463 254 K N 1.567 121.956 120.400 -0.019 0.000 2.098 254 K HA 0.254 4.574 4.320 0.000 0.000 0.258 254 K C -2.628 173.935 176.600 -0.062 0.000 0.973 254 K CA -2.292 53.991 56.287 -0.007 0.000 0.898 254 K CB 0.970 33.485 32.500 0.025 0.000 1.057 254 K HN -0.163 nan 8.250 nan 0.000 0.447 255 P HA -0.057 nan 4.420 nan 0.000 0.266 255 P C -0.564 176.577 177.300 -0.265 0.000 1.193 255 P CA -0.175 62.893 63.100 -0.053 0.000 0.770 255 P CB 0.315 32.057 31.700 0.070 0.000 0.836 256 V N 4.374 124.163 119.914 -0.209 0.000 2.287 256 V HA 0.039 4.159 4.120 0.000 0.000 0.246 256 V C 0.568 176.542 176.094 -0.200 0.000 1.165 256 V CA -0.205 61.923 62.300 -0.286 0.000 1.088 256 V CB -2.247 29.493 31.823 -0.138 0.000 1.242 256 V HN 0.397 nan 8.190 nan 0.000 0.497 265 D N 2.234 122.639 120.400 0.007 0.000 2.414 265 D HA 0.090 4.730 4.640 0.000 0.000 0.242 265 D C -0.963 175.346 176.300 0.015 0.000 1.129 265 D CA 0.420 54.428 54.000 0.013 0.000 0.885 265 D CB 1.085 41.892 40.800 0.011 0.000 1.198 265 D HN 0.278 nan 8.370 nan 0.000 0.437 266 D N 2.230 122.647 120.400 0.029 0.000 2.390 266 D HA 0.099 4.739 4.640 0.000 0.000 0.249 266 D C -1.434 174.866 176.300 -0.000 0.000 1.144 266 D CA -1.173 52.847 54.000 0.034 0.000 0.880 266 D CB 1.130 41.984 40.800 0.090 0.000 1.182 266 D HN 0.187 nan 8.370 nan 0.000 0.451 267 P HA -0.012 nan 4.420 nan 0.000 0.236 267 P C -0.109 177.109 177.300 -0.138 0.000 1.177 267 P CA 0.681 63.744 63.100 -0.060 0.000 0.773 267 P CB 0.538 32.209 31.700 -0.049 0.000 0.878 268 D N -0.830 119.438 120.400 -0.220 0.000 2.525 268 D HA 0.096 4.736 4.640 0.000 0.000 0.248 268 D C 0.091 175.896 176.300 -0.825 0.000 1.000 268 D CA 0.720 54.381 54.000 -0.566 0.000 0.923 268 D CB 0.123 40.497 40.800 -0.710 0.000 1.101 268 D HN 0.223 nan 8.370 nan 0.000 0.493 269 F N 1.277 121.246 119.950 0.032 0.000 2.691 269 F HA 0.239 4.766 4.527 0.000 0.000 0.371 269 F C 0.308 176.125 175.800 0.028 0.000 1.159 269 F CA -0.851 57.176 58.000 0.044 0.000 1.174 269 F CB 1.548 40.585 39.000 0.063 0.000 1.419 269 F HN -0.338 nan 8.300 nan 0.000 0.514 270 S N 3.293 119.065 115.700 0.119 0.000 2.544 270 S HA 0.174 4.645 4.470 0.000 0.000 0.290 270 S C 0.931 175.586 174.600 0.092 0.000 1.276 270 S CA -0.119 58.128 58.200 0.078 0.000 1.075 270 S CB 0.059 63.285 63.200 0.044 0.000 0.849 270 S HN 0.650 nan 8.310 nan 0.000 0.494 271 I N 2.527 123.138 120.570 0.069 0.000 4.147 271 I HA 0.255 4.425 4.170 0.000 0.000 0.329 271 I C 1.371 177.503 176.117 0.025 0.000 1.424 271 I CA -0.078 61.254 61.300 0.053 0.000 1.127 271 I CB 0.090 38.120 38.000 0.050 0.000 1.128 271 I HN 0.585 nan 8.210 nan 0.000 0.417 272 S N 1.568 117.280 115.700 0.020 0.000 2.428 272 S HA -0.101 4.369 4.470 0.000 0.000 0.230 272 S C 1.876 176.475 174.600 -0.001 0.000 1.014 272 S CA 0.738 58.938 58.200 0.002 0.000 0.957 272 S CB -0.410 62.792 63.200 0.004 0.000 0.784 272 S HN 0.522 nan 8.310 nan 0.000 0.499 273 L N 2.320 123.551 121.223 0.014 0.000 2.265 273 L HA 0.257 4.597 4.340 0.000 0.000 0.215 273 L C 1.027 177.904 176.870 0.011 0.000 1.117 273 L CA 1.310 56.160 54.840 0.018 0.000 0.782 273 L CB -1.275 40.798 42.059 0.024 0.000 0.914 273 L HN 0.697 nan 8.230 nan 0.000 0.441 274 G N -2.725 106.077 108.800 0.004 0.000 2.712 274 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 274 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 274 G C 0.586 175.490 174.900 0.007 0.000 1.321 274 G CA -0.202 44.896 45.100 -0.003 0.000 0.813 274 G HN 0.694 nan 8.290 nan 0.000 0.599 275 A N 0.222 123.044 122.820 0.003 0.000 1.908 275 A HA -0.024 4.296 4.320 0.000 0.000 0.218 275 A C 2.115 179.704 177.584 0.009 0.000 1.181 275 A CA 2.630 54.671 52.037 0.007 0.000 0.627 275 A CB -0.479 18.523 19.000 0.003 0.000 0.818 275 A HN 0.822 nan 8.150 nan 0.000 0.445 276 D N -0.245 120.161 120.400 0.010 0.000 2.092 276 D HA -0.112 4.528 4.640 0.000 0.000 0.193 276 D C 2.096 178.405 176.300 0.015 0.000 0.994 276 D CA 1.707 55.715 54.000 0.013 0.000 0.828 276 D CB -0.924 39.887 40.800 0.018 0.000 0.963 276 D HN 0.430 nan 8.370 nan 0.000 0.450 277 G N 0.497 109.308 108.800 0.018 0.000 2.422 277 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 277 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 277 G C 1.834 176.744 174.900 0.016 0.000 1.146 277 G CA 0.333 45.445 45.100 0.019 0.000 0.769 277 G HN 0.258 nan 8.290 nan 0.000 0.547 278 I N 0.391 120.971 120.570 0.017 0.000 2.226 278 I HA -0.137 4.033 4.170 0.000 0.000 0.245 278 I C 2.627 178.750 176.117 0.011 0.000 1.100 278 I CA 1.414 62.725 61.300 0.017 0.000 1.374 278 I CB -0.178 37.836 38.000 0.022 0.000 1.057 278 I HN 0.287 nan 8.210 nan 0.000 0.413 279 E N 0.962 121.167 120.200 0.008 0.000 2.070 279 E HA -0.325 4.025 4.350 0.000 0.000 0.197 279 E C 2.290 178.892 176.600 0.003 0.000 1.004 279 E CA 1.514 57.916 56.400 0.004 0.000 0.805 279 E CB 0.034 29.737 29.700 0.004 0.000 0.744 279 E HN 0.166 nan 8.360 nan 0.000 0.451 280 R N 1.168 121.671 120.500 0.006 0.000 2.090 280 R HA -0.058 4.282 4.340 0.000 0.000 0.228 280 R C 2.171 178.473 176.300 0.004 0.000 1.110 280 R CA 1.786 57.889 56.100 0.005 0.000 0.973 280 R CB -0.278 30.027 30.300 0.007 0.000 0.869 280 R HN 0.047 nan 8.270 nan 0.000 0.440 281 K N -0.237 120.167 120.400 0.007 0.000 2.103 281 K HA -0.156 4.164 4.320 0.000 0.000 0.207 281 K C 1.825 178.426 176.600 0.002 0.000 1.048 281 K CA 1.512 57.803 56.287 0.006 0.000 0.930 281 K CB -0.220 32.286 32.500 0.010 0.000 0.716 281 K HN 0.181 nan 8.250 nan 0.000 0.444 282 L N 1.837 123.060 121.223 -0.000 0.000 2.056 282 L HA -0.142 4.198 4.340 0.000 0.000 0.207 282 L C 1.786 178.651 176.870 -0.009 0.000 1.078 282 L CA 1.759 56.595 54.840 -0.007 0.000 0.749 282 L CB -0.285 41.767 42.059 -0.011 0.000 0.901 282 L HN 0.209 nan 8.230 nan 0.000 0.433 283 E N -0.484 119.713 120.200 -0.006 0.000 2.085 283 E HA -0.259 4.091 4.350 0.000 0.000 0.194 283 E C 2.204 178.800 176.600 -0.006 0.000 0.994 283 E CA 1.820 58.216 56.400 -0.006 0.000 0.801 283 E CB -0.243 29.455 29.700 -0.004 0.000 0.743 283 E HN 0.545 nan 8.360 nan 0.000 0.453 284 I N 1.215 121.783 120.570 -0.003 0.000 2.133 284 I HA -0.253 3.917 4.170 0.000 0.000 0.238 284 I C 2.348 178.462 176.117 -0.004 0.000 1.074 284 I CA 1.192 62.490 61.300 -0.003 0.000 1.342 284 I CB -0.265 37.735 38.000 -0.001 0.000 1.053 284 I HN 0.064 nan 8.210 nan 0.000 0.404 285 E N 0.970 121.167 120.200 -0.005 0.000 2.097 285 E HA -0.290 4.060 4.350 0.000 0.000 0.196 285 E C 2.113 178.708 176.600 -0.010 0.000 1.000 285 E CA 1.333 57.729 56.400 -0.007 0.000 0.804 285 E CB -0.213 29.483 29.700 -0.007 0.000 0.740 285 E HN 0.449 nan 8.360 nan 0.000 0.454 286 K N 0.077 120.470 120.400 -0.012 0.000 2.283 286 K HA -0.056 4.264 4.320 0.000 0.000 0.202 286 K C 1.728 178.322 176.600 -0.011 0.000 1.048 286 K CA 0.894 57.173 56.287 -0.014 0.000 0.948 286 K CB 0.097 32.587 32.500 -0.017 0.000 0.742 286 K HN 0.036 nan 8.250 nan 0.000 0.458 287 A N 0.628 123.443 122.820 -0.008 0.000 2.308 287 A HA 0.106 4.426 4.320 0.000 0.000 0.217 287 A C 0.451 178.032 177.584 -0.006 0.000 1.216 287 A CA -0.212 51.821 52.037 -0.007 0.000 0.864 287 A CB 0.440 19.437 19.000 -0.006 0.000 0.902 287 A HN -0.014 nan 8.150 nan 0.000 0.499 288 V N 1.034 120.944 119.914 -0.006 0.000 2.485 288 V HA 0.041 4.161 4.120 0.000 0.000 0.287 288 V C 1.503 177.594 176.094 -0.006 0.000 1.022 288 V CA 1.014 63.311 62.300 -0.006 0.000 1.067 288 V CB 0.801 32.620 31.823 -0.005 0.000 0.967 288 V HN 0.540 nan 8.190 nan 0.000 0.479 289 T N 2.688 117.239 114.554 -0.005 0.000 2.953 289 T HA 0.019 4.369 4.350 0.000 0.000 0.247 289 T C 0.504 175.201 174.700 -0.005 0.000 1.029 289 T CA 0.613 62.710 62.100 -0.005 0.000 1.144 289 T CB 0.062 68.927 68.868 -0.004 0.000 0.870 289 T HN 0.729 nan 8.240 nan 0.000 0.446 290 D N 1.376 121.774 120.400 -0.004 0.000 2.425 290 D HA 0.240 4.880 4.640 0.000 0.000 0.240 290 D C 1.299 177.597 176.300 -0.004 0.000 1.080 290 D CA -0.510 53.488 54.000 -0.004 0.000 0.836 290 D CB 1.801 42.599 40.800 -0.003 0.000 1.125 290 D HN 0.078 nan 8.370 nan 0.000 0.525 291 V N 2.483 122.395 119.914 -0.004 0.000 2.867 291 V HA -0.010 4.110 4.120 0.000 0.000 0.260 291 V C 1.711 177.804 176.094 -0.003 0.000 1.099 291 V CA 1.642 63.940 62.300 -0.004 0.000 1.122 291 V CB -0.919 30.901 31.823 -0.006 0.000 0.708 291 V HN 0.497 nan 8.190 nan 0.000 0.490 292 A N -0.072 122.747 122.820 -0.002 0.000 2.169 292 A HA 0.006 4.326 4.320 0.000 0.000 0.212 292 A C 2.213 179.797 177.584 -0.001 0.000 1.153 292 A CA 0.929 52.966 52.037 0.000 0.000 0.756 292 A CB -0.396 18.606 19.000 0.003 0.000 0.813 292 A HN 0.640 nan 8.150 nan 0.000 0.471 293 E N 0.237 120.436 120.200 -0.002 0.000 2.070 293 E HA -0.180 4.170 4.350 0.000 0.000 0.197 293 E C 1.244 177.843 176.600 -0.003 0.000 1.004 293 E CA 1.262 57.661 56.400 -0.003 0.000 0.805 293 E CB -0.136 29.562 29.700 -0.003 0.000 0.744 293 E HN 0.623 nan 8.360 nan 0.000 0.451 294 L N 0.485 121.706 121.223 -0.002 0.000 2.607 294 L HA 0.160 4.500 4.340 0.000 0.000 0.228 294 L C 0.885 177.755 176.870 -0.001 0.000 1.123 294 L CA -0.132 54.707 54.840 -0.002 0.000 0.890 294 L CB 0.155 42.213 42.059 -0.002 0.000 1.103 294 L HN 0.043 nan 8.230 nan 0.000 0.468 295 N N 0.020 118.720 118.700 -0.001 0.000 2.623 295 N HA 0.116 4.856 4.740 0.000 0.000 0.256 295 N C 0.951 176.462 175.510 0.003 0.000 1.045 295 N CA 0.029 53.080 53.050 0.001 0.000 0.863 295 N CB 1.802 40.290 38.487 0.001 0.000 1.182 295 N HN 0.079 nan 8.380 nan 0.000 0.523 296 G N 1.948 110.749 108.800 0.002 0.000 2.469 296 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 296 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 296 G C 1.059 175.965 174.900 0.010 0.000 1.136 296 G CA 0.712 45.813 45.100 0.002 0.000 0.759 296 G HN 0.671 nan 8.290 nan 0.000 0.562 297 E N -0.375 119.833 120.200 0.012 0.000 2.204 297 E HA -0.017 4.333 4.350 0.000 0.000 0.195 297 E C 2.469 179.083 176.600 0.022 0.000 0.990 297 E CA 0.364 56.776 56.400 0.020 0.000 0.821 297 E CB -0.107 29.603 29.700 0.016 0.000 0.750 297 E HN 0.502 nan 8.360 nan 0.000 0.477 298 L N -0.355 120.877 121.223 0.016 0.000 2.131 298 L HA -0.044 4.296 4.340 0.000 0.000 0.206 298 L C 2.499 179.384 176.870 0.026 0.000 1.087 298 L CA 0.631 55.480 54.840 0.015 0.000 0.767 298 L CB -0.248 41.815 42.059 0.006 0.000 0.917 298 L HN 0.013 nan 8.230 nan 0.000 0.441 299 R N 0.193 120.707 120.500 0.023 0.000 2.091 299 R HA -0.153 4.187 4.340 0.000 0.000 0.238 299 R C 2.047 178.387 176.300 0.067 0.000 1.136 299 R CA 1.516 57.634 56.100 0.031 0.000 0.959 299 R CB -0.364 29.941 30.300 0.008 0.000 0.856 299 R HN 0.399 nan 8.270 nan 0.000 0.437 300 N N 0.395 119.136 118.700 0.069 0.000 2.216 300 N HA -0.077 4.663 4.740 0.000 0.000 0.183 300 N C 1.663 177.260 175.510 0.146 0.000 1.017 300 N CA 1.030 54.155 53.050 0.126 0.000 0.861 300 N CB -0.098 38.443 38.487 0.090 0.000 0.986 300 N HN 0.216 nan 8.380 nan 0.000 0.428 301 R N 0.519 121.067 120.500 0.080 0.000 2.075 301 R HA -0.097 4.243 4.340 0.000 0.000 0.232 301 R C 2.062 178.390 176.300 0.047 0.000 1.126 301 R CA 0.965 57.096 56.100 0.052 0.000 0.963 301 R CB -0.180 30.134 30.300 0.024 0.000 0.858 301 R HN 0.149 nan 8.270 nan 0.000 0.435 302 Q N 0.391 120.226 119.800 0.058 0.000 2.112 302 Q HA -0.240 4.101 4.340 0.000 0.000 0.206 302 Q C 1.752 177.806 176.000 0.091 0.000 0.987 302 Q CA 1.794 57.630 55.803 0.056 0.000 0.858 302 Q CB -0.519 28.251 28.738 0.054 0.000 0.905 302 Q HN 0.444 nan 8.270 nan 0.000 0.420 303 Y N 0.013 120.313 120.300 -0.001 0.000 2.181 303 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 303 Y C 1.867 177.770 175.900 0.005 0.000 1.146 303 Y CA 1.634 59.736 58.100 0.002 0.000 1.164 303 Y CB -0.607 37.854 38.460 0.002 0.000 0.982 303 Y HN 0.282 nan 8.280 nan 0.000 0.515 304 L N -0.321 120.823 121.223 -0.131 0.000 2.012 304 L HA -0.161 4.179 4.340 0.000 0.000 0.210 304 L C 2.250 179.025 176.870 -0.159 0.000 1.073 304 L CA 1.878 56.598 54.840 -0.201 0.000 0.748 304 L CB -1.134 40.893 42.059 -0.052 0.000 0.891 304 L HN 0.151 nan 8.230 nan 0.000 0.431 305 V N -0.199 119.668 119.914 -0.079 0.000 2.343 305 V HA -0.288 3.832 4.120 0.000 0.000 0.247 305 V C 2.550 178.605 176.094 -0.066 0.000 1.051 305 V CA 2.040 64.308 62.300 -0.054 0.000 1.036 305 V CB -0.597 31.210 31.823 -0.027 0.000 0.654 305 V HN 0.519 nan 8.190 nan 0.000 0.451 306 E N -0.549 119.609 120.200 -0.070 0.000 2.085 306 E HA -0.250 4.100 4.350 0.000 0.000 0.194 306 E C 2.387 178.924 176.600 -0.106 0.000 0.994 306 E CA 1.272 57.636 56.400 -0.059 0.000 0.801 306 E CB -0.106 29.588 29.700 -0.009 0.000 0.743 306 E HN 0.543 nan 8.360 nan 0.000 0.453 307 Q N -0.156 119.514 119.800 -0.216 0.000 2.172 307 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 307 Q C 2.178 178.103 176.000 -0.125 0.000 0.964 307 Q CA 0.675 56.347 55.803 -0.218 0.000 0.855 307 Q CB -0.106 28.399 28.738 -0.389 0.000 0.918 307 Q HN 0.236 nan 8.270 nan 0.000 0.444 308 L N 0.497 121.657 121.223 -0.104 0.000 2.093 308 L HA -0.100 4.240 4.340 0.000 0.000 0.208 308 L C 2.193 179.040 176.870 -0.038 0.000 1.085 308 L CA 1.730 56.536 54.840 -0.057 0.000 0.755 308 L CB -1.261 40.775 42.059 -0.037 0.000 0.904 308 L HN 0.171 nan 8.230 nan 0.000 0.435 309 T N -1.003 113.527 114.554 -0.040 0.000 2.777 309 T HA -0.178 4.172 4.350 0.000 0.000 0.266 309 T C 1.911 176.597 174.700 -0.023 0.000 1.040 309 T CA 1.198 63.283 62.100 -0.025 0.000 1.141 309 T CB -0.037 68.818 68.868 -0.021 0.000 0.868 309 T HN 0.266 nan 8.240 nan 0.000 0.444 310 K N 1.132 121.513 120.400 -0.031 0.000 2.217 310 K HA 0.252 4.572 4.320 0.000 0.000 0.202 310 K C 1.112 177.700 176.600 -0.020 0.000 1.051 310 K CA 0.098 56.371 56.287 -0.023 0.000 0.952 310 K CB -0.042 32.444 32.500 -0.023 0.000 0.736 310 K HN 0.287 nan 8.250 nan 0.000 0.453 311 A N 3.021 125.826 122.820 -0.026 0.000 2.483 311 A HA 0.082 4.402 4.320 0.000 0.000 0.238 311 A C -0.011 177.566 177.584 -0.011 0.000 1.070 311 A CA -0.130 51.896 52.037 -0.019 0.000 0.770 311 A CB 0.043 19.030 19.000 -0.021 0.000 1.008 311 A HN 0.468 nan 8.150 nan 0.000 0.497 312 N N 0.000 118.696 118.700 -0.008 0.000 2.494 312 N HA 0.519 5.259 4.740 0.000 0.000 0.270 312 N C -1.852 173.656 175.510 -0.003 0.000 1.285 312 N CA -0.668 52.379 53.050 -0.004 0.000 0.812 312 N CB 1.402 39.886 38.487 -0.005 0.000 1.557 312 N HN 0.277 nan 8.380 nan 0.000 0.487 313 I N 1.623 122.193 120.570 0.001 0.000 2.330 313 I HA 0.182 4.352 4.170 0.000 0.000 0.289 313 I C 0.034 176.146 176.117 -0.009 0.000 1.001 313 I CA -0.590 60.710 61.300 -0.000 0.000 1.193 313 I CB 0.630 38.640 38.000 0.017 0.000 1.345 313 I HN 0.348 nan 8.210 nan 0.000 0.461 314 N N 4.949 123.636 118.700 -0.021 0.000 2.283 314 N HA -0.082 4.659 4.740 0.000 0.000 0.236 314 N C -0.212 175.285 175.510 -0.023 0.000 1.252 314 N CA 0.316 53.350 53.050 -0.026 0.000 0.856 314 N CB 0.482 38.945 38.487 -0.040 0.000 1.099 314 N HN 0.478 nan 8.380 nan 0.000 0.444 315 D N 1.071 121.459 120.400 -0.020 0.000 2.367 315 D HA 0.060 4.700 4.640 0.000 0.000 0.255 315 D C -0.240 176.044 176.300 -0.026 0.000 1.300 315 D CA 0.181 54.171 54.000 -0.018 0.000 0.959 315 D CB 0.444 41.234 40.800 -0.018 0.000 1.064 315 D HN 0.060 nan 8.370 nan 0.000 0.509 316 V N 3.406 123.305 119.914 -0.024 0.000 2.481 316 V HA 0.149 4.269 4.120 0.000 0.000 0.286 316 V C 0.517 176.617 176.094 0.009 0.000 1.042 316 V CA -0.762 61.514 62.300 -0.039 0.000 0.928 316 V CB 1.685 33.448 31.823 -0.100 0.000 0.986 316 V HN 0.336 nan 8.190 nan 0.000 0.462 317 N N 3.492 122.182 118.700 -0.017 0.000 2.421 317 N HA 0.721 5.462 4.740 0.000 0.000 0.285 317 N C -0.873 174.641 175.510 0.007 0.000 1.027 317 N CA -0.405 52.625 53.050 -0.034 0.000 0.918 317 N CB 1.062 39.509 38.487 -0.067 0.000 1.152 317 N HN 0.575 nan 8.380 nan 0.000 0.485 318 F N -0.775 119.047 119.950 -0.212 0.000 2.754 318 F HA 0.713 5.240 4.527 0.000 0.000 0.320 318 F C -1.217 174.451 175.800 -0.220 0.000 1.156 318 F CA -0.853 56.994 58.000 -0.255 0.000 0.950 318 F CB 1.280 40.011 39.000 -0.449 0.000 1.388 318 F HN 0.118 nan 8.300 nan 0.000 0.485 319 T N 1.918 116.386 114.554 -0.143 0.000 2.890 319 T HA 0.343 4.694 4.350 0.000 0.000 0.295 319 T C -2.470 172.133 174.700 -0.162 0.000 0.993 319 T CA -1.135 60.728 62.100 -0.395 0.000 0.979 319 T CB 1.841 70.379 68.868 -0.550 0.000 0.967 319 T HN 0.494 nan 8.240 nan 0.000 0.441 320 P HA 0.141 nan 4.420 nan 0.000 0.252 320 P C -0.357 176.977 177.300 0.055 0.000 1.265 320 P CA 0.174 63.366 63.100 0.153 0.000 0.775 320 P CB -0.482 31.311 31.700 0.155 0.000 1.128 321 F N -2.532 117.338 119.950 -0.134 0.000 2.779 321 F HA 0.803 5.330 4.527 0.000 0.000 0.316 321 F C -1.149 174.552 175.800 -0.166 0.000 1.164 321 F CA -2.119 55.810 58.000 -0.119 0.000 0.924 321 F CB 0.792 39.574 39.000 -0.362 0.000 1.348 321 F HN -0.465 nan 8.300 nan 0.000 0.467 322 K N 0.735 121.265 120.400 0.215 0.000 2.376 322 K HA 0.436 4.756 4.320 0.000 0.000 0.257 322 K C -2.055 174.711 176.600 0.278 0.000 0.939 322 K CA -0.552 55.810 56.287 0.125 0.000 0.809 322 K CB 0.742 33.253 32.500 0.018 0.000 1.121 322 K HN 0.710 nan 8.250 nan 0.000 0.425 323 Y N 3.908 124.397 120.300 0.315 0.000 2.569 323 Y HA -0.039 4.511 4.550 0.000 0.000 0.332 323 Y C 1.462 177.412 175.900 0.083 0.000 1.120 323 Y CA -0.092 58.121 58.100 0.187 0.000 1.416 323 Y CB 1.095 39.657 38.460 0.172 0.000 1.210 323 Y HN 0.607 nan 8.280 nan 0.000 0.528 324 Q N 2.182 122.128 119.800 0.243 0.000 2.165 324 Q HA 0.012 4.353 4.340 0.000 0.000 0.197 324 Q C -0.417 175.649 176.000 0.112 0.000 0.952 324 Q CA 0.673 56.552 55.803 0.127 0.000 0.848 324 Q CB 0.379 29.177 28.738 0.099 0.000 0.931 324 Q HN 0.494 nan 8.270 nan 0.000 0.470 325 L N 1.195 122.491 121.223 0.122 0.000 2.376 325 L HA 0.298 4.638 4.340 0.000 0.000 0.275 325 L C -0.481 176.327 176.870 -0.104 0.000 0.987 325 L CA -0.539 54.315 54.840 0.024 0.000 0.828 325 L CB 1.749 43.827 42.059 0.032 0.000 1.249 325 L HN -0.018 nan 8.230 nan 0.000 0.409 326 S N 4.346 119.843 115.700 -0.338 0.000 2.617 326 S HA 0.665 5.135 4.470 0.000 0.000 0.269 326 S C -2.588 171.754 174.600 -0.431 0.000 1.292 326 S CA -1.273 56.386 58.200 -0.901 0.000 1.010 326 S CB 0.447 63.115 63.200 -0.887 0.000 0.944 326 S HN 0.576 nan 8.310 nan 0.000 0.536 327 P HA 0.062 nan 4.420 nan 0.000 0.256 327 P C -0.041 177.216 177.300 -0.072 0.000 1.173 327 P CA 0.247 63.282 63.100 -0.108 0.000 0.768 327 P CB 0.072 31.756 31.700 -0.026 0.000 0.758 328 S N 3.644 119.327 115.700 -0.028 0.000 2.603 328 S HA 0.303 4.773 4.470 0.000 0.000 0.268 328 S C -0.112 174.480 174.600 -0.012 0.000 1.317 328 S CA -0.792 57.395 58.200 -0.022 0.000 1.012 328 S CB 0.469 63.669 63.200 -0.000 0.000 0.926 328 S HN 0.340 nan 8.310 nan 0.000 0.539 329 L N 3.349 124.553 121.223 -0.033 0.000 2.264 329 L HA 0.499 4.840 4.340 0.000 0.000 0.287 329 L C -1.999 174.825 176.870 -0.077 0.000 1.039 329 L CA -1.534 53.273 54.840 -0.055 0.000 0.829 329 L CB 0.399 42.417 42.059 -0.068 0.000 1.211 329 L HN 0.648 nan 8.230 nan 0.000 0.427 330 P HA 0.000 nan 4.420 nan 0.000 0.216 330 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 330 P CB 0.000 31.734 31.700 0.056 0.000 0.726