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 1b5t_1_B DATA FIRST_RESID 22 DATA SEQUENCE QINVSFEFFP PRTSEMEQTL WNSIDRLSSL KPKFVSVTYG ANSGERDRTH DATA SEQUENCE SIIKGIKDRT GLEAAPHLTC IDATPDELRT IARDYWNNGI RHIVALRGDL DATA SEQUENCE PPGSGKPEMY ASDLVTLLKE VADFDISVAA YPEVHPEAKS AQADLLNLKR DATA SEQUENCE KVDAGANRAI TQFFFDVESY LRFRDRCVSA GIDVEIIPGI LPVSNFKQAK DATA SEQUENCE KFADMTNVRI PAWMAQMFDG LDDDAETRKL VGANIAMDMV KILSREGVKD DATA SEQUENCE FHFYTLNRAE MSYAICHTLG VRPA 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.031 176.000 0.052 0.000 1.003 22 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 22 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 23 I N 3.378 123.988 120.570 0.067 0.000 2.416 23 I HA 0.308 4.480 4.170 0.002 0.000 0.288 23 I C 0.041 176.216 176.117 0.096 0.000 1.051 23 I CA -0.090 61.279 61.300 0.115 0.000 1.375 23 I CB 0.551 38.633 38.000 0.136 0.000 1.407 23 I HN 0.505 nan 8.210 nan 0.000 0.516 24 N N 5.227 123.990 118.700 0.106 0.000 2.361 24 N HA 0.606 5.347 4.740 0.002 0.000 0.302 24 N C -0.775 174.770 175.510 0.058 0.000 1.074 24 N CA -0.338 52.749 53.050 0.061 0.000 0.850 24 N CB 3.035 41.550 38.487 0.045 0.000 1.228 24 N HN 0.218 nan 8.380 nan 0.000 0.491 25 V N 0.351 120.237 119.914 -0.046 0.000 3.001 25 V HA 0.675 4.796 4.120 0.002 0.000 0.314 25 V C -0.346 175.460 176.094 -0.481 0.000 1.099 25 V CA -0.644 61.548 62.300 -0.180 0.000 0.989 25 V CB 2.128 33.826 31.823 -0.208 0.000 1.040 25 V HN 0.892 nan 8.190 nan 0.000 0.434 26 S N 1.336 116.609 115.700 -0.713 0.000 2.556 26 S HA 0.855 5.326 4.470 0.002 0.000 0.271 26 S C -1.518 172.509 174.600 -0.955 0.000 1.135 26 S CA -0.639 57.012 58.200 -0.915 0.000 0.858 26 S CB 1.803 64.198 63.200 -1.342 0.000 1.114 26 S HN 0.322 nan 8.310 nan 0.000 0.468 27 F N 0.709 120.474 119.950 -0.308 0.000 2.540 27 F HA 0.623 5.151 4.527 0.002 0.000 0.317 27 F C 0.239 175.673 175.800 -0.610 0.000 1.104 27 F CA -0.719 56.994 58.000 -0.479 0.000 0.913 27 F CB 1.975 40.701 39.000 -0.457 0.000 1.170 27 F HN 0.825 nan 8.300 nan 0.000 0.450 28 E N 2.902 122.788 120.200 -0.524 0.000 2.151 28 E HA 0.576 4.927 4.350 0.002 0.000 0.275 28 E C -1.670 174.639 176.600 -0.484 0.000 0.936 28 E CA -0.361 55.868 56.400 -0.285 0.000 0.777 28 E CB 0.966 30.702 29.700 0.061 0.000 1.108 28 E HN 0.423 nan 8.360 nan 0.000 0.401 29 F N 3.153 123.133 119.950 0.050 0.000 2.594 29 F HA 0.542 5.071 4.527 0.003 0.000 0.335 29 F C -0.281 175.518 175.800 -0.002 0.000 1.058 29 F CA -0.983 56.987 58.000 -0.050 0.000 0.981 29 F CB 1.053 39.941 39.000 -0.188 0.000 1.289 29 F HN 0.394 nan 8.300 nan 0.000 0.490 30 F N -0.801 119.229 119.950 0.134 0.000 2.563 30 F HA 0.825 5.353 4.527 0.003 0.000 0.316 30 F C -3.291 172.524 175.800 0.024 0.000 1.076 30 F CA -3.693 54.334 58.000 0.045 0.000 0.921 30 F CB 0.882 39.898 39.000 0.027 0.000 1.209 30 F HN 0.069 nan 8.300 nan 0.000 0.462 31 P HA 0.174 nan 4.420 nan 0.000 0.266 31 P C -2.523 174.889 177.300 0.187 0.000 1.215 31 P CA -0.673 62.498 63.100 0.119 0.000 0.763 31 P CB 0.256 32.043 31.700 0.145 0.000 0.806 32 P HA 0.112 nan 4.420 nan 0.000 0.271 32 P C 0.298 177.672 177.300 0.124 0.000 1.216 32 P CA -0.090 63.044 63.100 0.058 0.000 0.771 32 P CB 1.135 32.795 31.700 -0.065 0.000 0.864 33 R N 0.918 121.514 120.500 0.160 0.000 2.254 33 R HA 0.120 4.462 4.340 0.002 0.000 0.195 33 R C 1.205 177.556 176.300 0.084 0.000 0.957 33 R CA 0.717 56.885 56.100 0.112 0.000 1.024 33 R CB -0.518 29.845 30.300 0.105 0.000 0.952 33 R HN 0.619 nan 8.270 nan 0.000 0.484 34 T N -4.838 109.766 114.554 0.084 0.000 2.888 34 T HA 0.557 4.908 4.350 0.002 0.000 0.288 34 T C 1.353 176.089 174.700 0.061 0.000 1.063 34 T CA -0.092 62.047 62.100 0.065 0.000 1.010 34 T CB 1.518 70.421 68.868 0.060 0.000 1.214 34 T HN 0.002 nan 8.240 nan 0.000 0.533 35 S N 0.428 116.159 115.700 0.051 0.000 2.368 35 S HA -0.096 4.376 4.470 0.002 0.000 0.224 35 S C 1.835 176.465 174.600 0.049 0.000 1.029 35 S CA 1.466 59.696 58.200 0.050 0.000 0.988 35 S CB -0.766 62.456 63.200 0.038 0.000 0.838 35 S HN 0.841 nan 8.310 nan 0.000 0.462 36 E N 1.012 121.237 120.200 0.042 0.000 2.072 36 E HA -0.130 4.222 4.350 0.002 0.000 0.191 36 E C 1.970 178.591 176.600 0.036 0.000 0.985 36 E CA 0.996 57.418 56.400 0.037 0.000 0.801 36 E CB -0.628 29.093 29.700 0.034 0.000 0.750 36 E HN 0.696 nan 8.360 nan 0.000 0.452 37 M N 0.758 120.384 119.600 0.043 0.000 2.229 37 M HA -0.124 4.358 4.480 0.002 0.000 0.264 37 M C 2.343 178.628 176.300 -0.026 0.000 1.063 37 M CA 1.651 56.967 55.300 0.027 0.000 1.114 37 M CB -0.189 32.457 32.600 0.077 0.000 1.387 37 M HN 0.047 nan 8.290 nan 0.000 0.420 38 E N 0.718 120.932 120.200 0.023 0.000 2.051 38 E HA -0.263 4.088 4.350 0.002 0.000 0.192 38 E C 1.932 178.603 176.600 0.119 0.000 0.991 38 E CA 1.633 58.073 56.400 0.066 0.000 0.799 38 E CB -0.072 29.713 29.700 0.141 0.000 0.748 38 E HN 0.284 nan 8.360 nan 0.000 0.449 39 Q N -0.027 119.834 119.800 0.102 0.000 2.050 39 Q HA -0.116 4.226 4.340 0.002 0.000 0.202 39 Q C 2.161 178.188 176.000 0.044 0.000 0.980 39 Q CA 2.631 58.496 55.803 0.104 0.000 0.840 39 Q CB -0.843 27.930 28.738 0.058 0.000 0.898 39 Q HN 0.400 nan 8.270 nan 0.000 0.424 40 T N 1.249 115.798 114.554 -0.010 0.000 2.665 40 T HA -0.207 4.144 4.350 0.002 0.000 0.268 40 T C 1.660 176.288 174.700 -0.120 0.000 1.035 40 T CA 1.428 63.500 62.100 -0.047 0.000 1.151 40 T CB -0.556 68.288 68.868 -0.040 0.000 0.862 40 T HN 0.300 nan 8.240 nan 0.000 0.438 41 L N -0.143 120.943 121.223 -0.228 0.000 1.989 41 L HA -0.049 4.292 4.340 0.002 0.000 0.211 41 L C 2.114 178.664 176.870 -0.534 0.000 1.071 41 L CA 1.740 56.305 54.840 -0.459 0.000 0.749 41 L CB -0.880 40.775 42.059 -0.674 0.000 0.890 41 L HN 0.395 nan 8.230 nan 0.000 0.431 42 W N -0.171 121.011 121.300 -0.195 0.000 2.425 42 W HA -0.136 4.525 4.660 0.003 0.000 0.277 42 W C 2.412 178.836 176.519 -0.158 0.000 1.231 42 W CA 0.779 58.013 57.345 -0.184 0.000 1.248 42 W CB -0.496 28.884 29.460 -0.133 0.000 1.117 42 W HN 0.252 nan 8.180 nan 0.000 0.568 43 N N -0.142 118.579 118.700 0.034 0.000 2.142 43 N HA -0.128 4.614 4.740 0.002 0.000 0.186 43 N C 1.711 177.178 175.510 -0.072 0.000 1.023 43 N CA 1.746 54.789 53.050 -0.012 0.000 0.852 43 N CB -0.924 37.548 38.487 -0.024 0.000 0.998 43 N HN -0.024 nan 8.380 nan 0.000 0.424 44 S N 1.120 116.750 115.700 -0.116 0.000 2.382 44 S HA 0.036 4.508 4.470 0.002 0.000 0.228 44 S C 2.094 176.604 174.600 -0.150 0.000 1.027 44 S CA 0.534 58.664 58.200 -0.116 0.000 0.991 44 S CB -0.142 63.023 63.200 -0.059 0.000 0.823 44 S HN 0.267 nan 8.310 nan 0.000 0.469 45 I N 1.800 122.198 120.570 -0.286 0.000 2.226 45 I HA -0.206 3.966 4.170 0.002 0.000 0.245 45 I C 1.985 178.054 176.117 -0.081 0.000 1.100 45 I CA 1.180 62.296 61.300 -0.307 0.000 1.374 45 I CB -0.406 37.321 38.000 -0.455 0.000 1.057 45 I HN 0.200 nan 8.210 nan 0.000 0.413 46 D N 0.383 120.765 120.400 -0.029 0.000 2.117 46 D HA -0.193 4.448 4.640 0.002 0.000 0.198 46 D C 2.177 178.463 176.300 -0.024 0.000 0.982 46 D CA 1.113 55.114 54.000 0.001 0.000 0.828 46 D CB -0.231 40.574 40.800 0.009 0.000 0.967 46 D HN 0.158 nan 8.370 nan 0.000 0.464 47 R N 0.766 121.223 120.500 -0.072 0.000 2.070 47 R HA -0.024 4.318 4.340 0.002 0.000 0.232 47 R C 2.410 178.691 176.300 -0.031 0.000 1.138 47 R CA 0.991 57.019 56.100 -0.121 0.000 0.936 47 R CB -0.640 29.532 30.300 -0.214 0.000 0.839 47 R HN 0.135 nan 8.270 nan 0.000 0.429 48 L N 0.749 121.930 121.223 -0.070 0.000 2.201 48 L HA -0.092 4.250 4.340 0.002 0.000 0.212 48 L C 2.369 179.270 176.870 0.052 0.000 1.105 48 L CA 1.262 56.024 54.840 -0.130 0.000 0.775 48 L CB -0.521 41.200 42.059 -0.564 0.000 0.913 48 L HN 0.383 nan 8.230 nan 0.000 0.440 49 S N -0.491 115.257 115.700 0.079 0.000 2.399 49 S HA -0.189 4.282 4.470 0.002 0.000 0.231 49 S C 2.151 176.832 174.600 0.135 0.000 1.022 49 S CA 1.176 59.454 58.200 0.130 0.000 0.983 49 S CB -0.646 62.611 63.200 0.095 0.000 0.803 49 S HN 0.557 nan 8.310 nan 0.000 0.480 50 S N 2.392 118.167 115.700 0.125 0.000 2.442 50 S HA 0.072 4.543 4.470 0.002 0.000 0.236 50 S C 1.672 176.353 174.600 0.135 0.000 1.007 50 S CA 0.898 59.173 58.200 0.126 0.000 0.965 50 S CB -0.926 62.355 63.200 0.135 0.000 0.773 50 S HN 0.569 nan 8.310 nan 0.000 0.504 51 L N 0.574 121.892 121.223 0.159 0.000 2.552 51 L HA 0.185 4.527 4.340 0.002 0.000 0.227 51 L C 1.506 178.451 176.870 0.126 0.000 1.146 51 L CA 0.499 55.415 54.840 0.125 0.000 0.858 51 L CB -1.425 40.722 42.059 0.146 0.000 0.969 51 L HN 0.537 nan 8.230 nan 0.000 0.451 52 K N 0.112 120.596 120.400 0.141 0.000 3.653 52 K HA -0.166 4.155 4.320 0.002 0.000 0.275 52 K C -2.128 174.539 176.600 0.112 0.000 0.962 52 K CA 0.776 57.136 56.287 0.121 0.000 0.773 52 K CB -3.044 29.508 32.500 0.086 0.000 1.463 52 K HN 0.395 nan 8.250 nan 0.000 0.450 53 P HA 0.137 nan 4.420 nan 0.000 0.271 53 P C 0.624 177.951 177.300 0.046 0.000 1.218 53 P CA -0.191 62.928 63.100 0.032 0.000 0.780 53 P CB 1.235 32.947 31.700 0.019 0.000 0.901 54 K N 1.423 121.826 120.400 0.005 0.000 2.103 54 K HA -0.115 4.207 4.320 0.002 0.000 0.207 54 K C 0.524 177.296 176.600 0.286 0.000 1.048 54 K CA 1.355 57.719 56.287 0.130 0.000 0.930 54 K CB -0.156 32.437 32.500 0.156 0.000 0.716 54 K HN 0.630 nan 8.250 nan 0.000 0.444 55 F N -3.809 116.202 119.950 0.101 0.000 2.773 55 F HA 0.527 5.055 4.527 0.002 0.000 0.314 55 F C -1.586 174.311 175.800 0.162 0.000 1.160 55 F CA -1.427 56.661 58.000 0.146 0.000 0.920 55 F CB 1.097 40.217 39.000 0.199 0.000 1.323 55 F HN -0.390 nan 8.300 nan 0.000 0.457 56 V N 1.758 121.919 119.914 0.413 0.000 2.789 56 V HA 0.803 4.925 4.120 0.002 0.000 0.311 56 V C -0.839 175.528 176.094 0.456 0.000 1.073 56 V CA -0.121 62.398 62.300 0.366 0.000 0.921 56 V CB 2.232 34.323 31.823 0.447 0.000 1.009 56 V HN 1.175 nan 8.190 nan 0.000 0.426 57 S N 3.179 119.129 115.700 0.416 0.000 2.599 57 S HA 0.894 5.366 4.470 0.002 0.000 0.287 57 S C -1.258 173.480 174.600 0.230 0.000 1.105 57 S CA -0.725 57.703 58.200 0.380 0.000 0.899 57 S CB 2.090 65.649 63.200 0.598 0.000 1.100 57 S HN 0.494 nan 8.310 nan 0.000 0.482 58 V N 1.712 121.667 119.914 0.068 0.000 2.531 58 V HA 0.470 4.591 4.120 0.002 0.000 0.301 58 V C 0.503 176.400 176.094 -0.328 0.000 1.034 58 V CA -0.656 61.620 62.300 -0.039 0.000 0.865 58 V CB 1.697 33.561 31.823 0.067 0.000 0.995 58 V HN 1.057 nan 8.190 nan 0.000 0.424 59 T N 3.555 117.926 114.554 -0.304 0.000 2.937 59 T HA 0.152 4.503 4.350 0.002 0.000 0.316 59 T C -0.881 173.900 174.700 0.135 0.000 1.079 59 T CA 0.780 62.764 62.100 -0.192 0.000 1.131 59 T CB -0.086 68.798 68.868 0.028 0.000 1.000 59 T HN 0.596 nan 8.240 nan 0.000 0.549 60 Y N 2.353 122.708 120.300 0.092 0.000 2.488 60 Y HA 0.530 5.081 4.550 0.002 0.000 0.330 60 Y C 0.357 176.324 175.900 0.111 0.000 1.013 60 Y CA -0.780 57.396 58.100 0.127 0.000 1.304 60 Y CB 0.308 38.870 38.460 0.169 0.000 1.098 60 Y HN 0.758 nan 8.280 nan 0.000 0.498 61 G N 1.688 110.411 108.800 -0.128 0.000 2.494 61 G HA2 0.402 4.363 3.960 0.002 0.000 0.270 61 G HA3 0.402 4.363 3.960 0.002 0.000 0.270 61 G C 0.584 175.346 174.900 -0.230 0.000 1.423 61 G CA -0.133 44.896 45.100 -0.117 0.000 1.055 61 G HN 0.779 nan 8.290 nan 0.000 0.536 62 A N -0.878 121.868 122.820 -0.124 0.000 2.044 62 A HA 0.202 4.523 4.320 0.002 0.000 0.213 62 A C 1.173 178.691 177.584 -0.108 0.000 1.169 62 A CA 0.915 52.889 52.037 -0.104 0.000 0.724 62 A CB -0.576 18.399 19.000 -0.042 0.000 0.840 62 A HN 0.780 nan 8.150 nan 0.000 0.463 63 N N -1.906 116.736 118.700 -0.097 0.000 2.492 63 N HA 0.537 5.279 4.740 0.002 0.000 0.289 63 N C 0.767 176.227 175.510 -0.084 0.000 1.133 63 N CA 0.274 53.283 53.050 -0.068 0.000 0.961 63 N CB 0.901 39.366 38.487 -0.036 0.000 1.186 63 N HN 0.025 nan 8.380 nan 0.000 0.493 64 S N 0.585 116.256 115.700 -0.049 0.000 2.419 64 S HA -0.087 4.384 4.470 0.002 0.000 0.235 64 S C 1.838 176.433 174.600 -0.008 0.000 1.019 64 S CA 1.438 59.620 58.200 -0.030 0.000 0.982 64 S CB -1.378 61.821 63.200 -0.002 0.000 0.789 64 S HN 0.807 nan 8.310 nan 0.000 0.490 65 G N 0.316 109.117 108.800 0.000 0.000 2.446 65 G HA2 0.073 4.034 3.960 0.002 0.000 0.217 65 G HA3 0.073 4.034 3.960 0.002 0.000 0.217 65 G C 1.348 176.271 174.900 0.038 0.000 1.168 65 G CA 1.552 46.669 45.100 0.028 0.000 0.771 65 G HN 0.785 nan 8.290 nan 0.000 0.551 66 E N 0.100 120.302 120.200 0.003 0.000 2.437 66 E HA 0.329 4.680 4.350 0.002 0.000 0.189 66 E C 2.086 178.643 176.600 -0.072 0.000 1.054 66 E CA 0.228 56.634 56.400 0.010 0.000 0.874 66 E CB -0.137 29.565 29.700 0.004 0.000 1.011 66 E HN 0.551 nan 8.360 nan 0.000 0.474 67 R N -1.390 119.050 120.500 -0.101 0.000 2.125 67 R HA 0.120 4.461 4.340 0.002 0.000 0.195 67 R C 2.574 178.961 176.300 0.145 0.000 1.138 67 R CA 1.067 57.066 56.100 -0.169 0.000 1.123 67 R CB 0.079 30.195 30.300 -0.306 0.000 1.049 67 R HN 0.409 nan 8.270 nan 0.000 0.503 68 D N 0.903 121.367 120.400 0.106 0.000 2.117 68 D HA -0.136 4.506 4.640 0.002 0.000 0.198 68 D C 2.142 178.559 176.300 0.194 0.000 0.982 68 D CA 1.667 55.754 54.000 0.146 0.000 0.828 68 D CB -0.552 40.304 40.800 0.093 0.000 0.967 68 D HN 0.339 nan 8.370 nan 0.000 0.464 69 R N 0.179 120.773 120.500 0.156 0.000 2.105 69 R HA -0.081 4.260 4.340 0.002 0.000 0.239 69 R C 2.668 179.085 176.300 0.195 0.000 1.135 69 R CA 2.220 58.415 56.100 0.159 0.000 0.967 69 R CB -1.954 28.419 30.300 0.121 0.000 0.861 69 R HN 0.520 nan 8.270 nan 0.000 0.442 70 T N -0.270 114.426 114.554 0.238 0.000 2.653 70 T HA -0.250 4.101 4.350 0.002 0.000 0.268 70 T C 1.889 176.771 174.700 0.303 0.000 1.035 70 T CA 1.795 64.061 62.100 0.276 0.000 1.154 70 T CB -0.556 68.569 68.868 0.429 0.000 0.862 70 T HN 0.821 nan 8.240 nan 0.000 0.441 71 H N 1.097 120.331 119.070 0.274 0.000 2.321 71 H HA -0.031 4.526 4.556 0.002 0.000 0.300 71 H C 2.416 177.876 175.328 0.219 0.000 1.087 71 H CA 1.848 58.067 56.048 0.285 0.000 1.319 71 H CB -0.383 29.499 29.762 0.200 0.000 1.379 71 H HN 0.235 nan 8.280 nan 0.000 0.501 72 S N -0.122 115.691 115.700 0.189 0.000 2.353 72 S HA -0.149 4.322 4.470 0.002 0.000 0.222 72 S C 2.180 176.860 174.600 0.133 0.000 1.035 72 S CA 1.461 59.739 58.200 0.130 0.000 1.025 72 S CB -0.312 62.986 63.200 0.163 0.000 0.902 72 S HN 0.275 nan 8.310 nan 0.000 0.440 73 I N 1.803 122.464 120.570 0.151 0.000 2.208 73 I HA -0.142 4.030 4.170 0.002 0.000 0.245 73 I C 2.012 178.195 176.117 0.110 0.000 1.097 73 I CA 0.848 62.231 61.300 0.138 0.000 1.363 73 I CB -0.592 37.408 38.000 -0.000 0.000 1.051 73 I HN 0.235 nan 8.210 nan 0.000 0.413 74 I N 0.825 121.440 120.570 0.075 0.000 2.226 74 I HA -0.314 3.857 4.170 0.002 0.000 0.245 74 I C 2.792 178.937 176.117 0.047 0.000 1.100 74 I CA 1.919 63.251 61.300 0.054 0.000 1.374 74 I CB -1.630 36.392 38.000 0.037 0.000 1.057 74 I HN 0.289 nan 8.210 nan 0.000 0.413 75 K N 1.012 121.413 120.400 0.002 0.000 2.025 75 K HA -0.060 4.262 4.320 0.002 0.000 0.207 75 K C 2.303 178.944 176.600 0.069 0.000 1.049 75 K CA 1.395 57.684 56.287 0.004 0.000 0.933 75 K CB -1.700 30.771 32.500 -0.048 0.000 0.714 75 K HN 0.472 nan 8.250 nan 0.000 0.438 76 G N 1.222 110.104 108.800 0.137 0.000 2.514 76 G HA2 -0.231 3.731 3.960 0.002 0.000 0.217 76 G HA3 -0.231 3.731 3.960 0.002 0.000 0.217 76 G C 1.810 176.860 174.900 0.251 0.000 1.198 76 G CA 1.284 46.505 45.100 0.201 0.000 0.780 76 G HN 0.515 nan 8.290 nan 0.000 0.565 77 I N 1.712 122.470 120.570 0.313 0.000 2.113 77 I HA -0.235 3.936 4.170 0.002 0.000 0.242 77 I C 3.439 179.640 176.117 0.141 0.000 1.064 77 I CA 2.215 63.644 61.300 0.215 0.000 1.320 77 I CB -0.495 37.565 38.000 0.101 0.000 1.028 77 I HN 0.351 nan 8.210 nan 0.000 0.406 78 K N 0.289 120.754 120.400 0.107 0.000 2.032 78 K HA -0.246 4.075 4.320 0.002 0.000 0.209 78 K C 1.696 178.333 176.600 0.061 0.000 1.048 78 K CA 2.227 58.562 56.287 0.079 0.000 0.927 78 K CB -1.097 31.441 32.500 0.062 0.000 0.712 78 K HN 0.386 nan 8.250 nan 0.000 0.441 79 D N -0.450 119.980 120.400 0.050 0.000 2.084 79 D HA -0.100 4.541 4.640 0.002 0.000 0.196 79 D C 2.084 178.394 176.300 0.017 0.000 0.985 79 D CA 1.246 55.259 54.000 0.022 0.000 0.826 79 D CB -0.254 40.546 40.800 -0.000 0.000 0.978 79 D HN 0.470 nan 8.370 nan 0.000 0.456 80 R N 0.010 120.522 120.500 0.020 0.000 2.148 80 R HA -0.093 4.249 4.340 0.002 0.000 0.227 80 R C 1.585 177.911 176.300 0.043 0.000 1.103 80 R CA 1.766 57.872 56.100 0.011 0.000 0.983 80 R CB 0.153 30.450 30.300 -0.005 0.000 0.874 80 R HN 0.343 nan 8.270 nan 0.000 0.451 81 T N -6.330 108.265 114.554 0.069 0.000 2.966 81 T HA 0.220 4.571 4.350 0.002 0.000 0.254 81 T C 1.058 175.799 174.700 0.069 0.000 0.961 81 T CA 0.379 62.522 62.100 0.072 0.000 0.915 81 T CB 0.927 69.851 68.868 0.094 0.000 1.186 81 T HN 0.234 nan 8.240 nan 0.000 0.505 82 G N 1.890 110.730 108.800 0.068 0.000 2.176 82 G HA2 -0.185 3.776 3.960 0.002 0.000 0.252 82 G HA3 -0.185 3.776 3.960 0.002 0.000 0.252 82 G C -0.171 174.777 174.900 0.080 0.000 1.024 82 G CA 0.375 45.512 45.100 0.063 0.000 0.755 82 G HN 0.678 nan 8.290 nan 0.000 0.507 83 L N -0.301 120.984 121.223 0.102 0.000 2.344 83 L HA 0.517 4.859 4.340 0.002 0.000 0.272 83 L C 0.911 177.866 176.870 0.142 0.000 1.035 83 L CA -0.955 53.963 54.840 0.130 0.000 0.807 83 L CB 1.443 43.597 42.059 0.158 0.000 1.237 83 L HN 0.324 nan 8.230 nan 0.000 0.442 84 E N 1.766 122.067 120.200 0.169 0.000 2.351 84 E HA 0.324 4.675 4.350 0.002 0.000 0.266 84 E C -0.860 175.873 176.600 0.222 0.000 1.031 84 E CA -0.444 56.064 56.400 0.180 0.000 0.911 84 E CB 0.934 30.761 29.700 0.211 0.000 0.986 84 E HN 0.602 nan 8.360 nan 0.000 0.446 85 A N 3.853 126.767 122.820 0.156 0.000 2.288 85 A HA 0.659 4.980 4.320 0.002 0.000 0.320 85 A C -0.653 176.963 177.584 0.053 0.000 1.217 85 A CA -0.315 51.810 52.037 0.147 0.000 0.840 85 A CB 1.470 20.536 19.000 0.109 0.000 1.179 85 A HN 0.665 nan 8.150 nan 0.000 0.504 86 A N 4.984 127.821 122.820 0.029 0.000 2.267 86 A HA 0.770 5.091 4.320 0.002 0.000 0.315 86 A C -2.741 174.788 177.584 -0.092 0.000 1.297 86 A CA -1.700 50.210 52.037 -0.211 0.000 0.865 86 A CB 0.579 19.155 19.000 -0.706 0.000 1.165 86 A HN 0.593 nan 8.150 nan 0.000 0.513 87 P HA 0.205 nan 4.420 nan 0.000 0.278 87 P C -0.740 176.571 177.300 0.019 0.000 1.238 87 P CA -0.011 63.029 63.100 -0.100 0.000 0.794 87 P CB 0.697 32.162 31.700 -0.392 0.000 0.955 88 H N 0.981 120.025 119.070 -0.044 0.000 2.487 88 H HA 0.438 4.995 4.556 0.002 0.000 0.333 88 H C -0.454 174.794 175.328 -0.132 0.000 1.114 88 H CA -0.693 55.343 56.048 -0.021 0.000 1.310 88 H CB 1.395 31.230 29.762 0.123 0.000 1.462 88 H HN 0.261 nan 8.280 nan 0.000 0.516 89 L N 2.144 123.315 121.223 -0.087 0.000 2.436 89 L HA 0.311 4.652 4.340 0.002 0.000 0.268 89 L C -0.727 176.089 176.870 -0.090 0.000 0.974 89 L CA -0.225 54.427 54.840 -0.314 0.000 0.826 89 L CB 2.309 44.211 42.059 -0.261 0.000 1.291 89 L HN 0.538 nan 8.230 nan 0.000 0.406 90 T N 3.219 117.779 114.554 0.010 0.000 2.829 90 T HA 0.299 4.651 4.350 0.002 0.000 0.280 90 T C 0.788 175.575 174.700 0.144 0.000 0.999 90 T CA -0.300 61.914 62.100 0.190 0.000 0.983 90 T CB 0.991 70.101 68.868 0.403 0.000 0.968 90 T HN 0.829 nan 8.240 nan 0.000 0.446 91 C N 2.517 121.866 119.300 0.080 0.000 2.696 91 C HA 0.285 4.746 4.460 0.002 0.000 0.264 91 C C 2.447 177.464 174.990 0.045 0.000 1.288 91 C CA -0.586 58.462 59.018 0.049 0.000 1.717 91 C CB -1.525 26.220 27.740 0.009 0.000 1.893 91 C HN 0.792 nan 8.230 nan 0.000 0.577 92 I N 2.894 123.501 120.570 0.061 0.000 2.345 92 I HA -0.258 3.914 4.170 0.002 0.000 0.228 92 I C 1.265 177.396 176.117 0.024 0.000 0.960 92 I CA 2.351 63.673 61.300 0.035 0.000 1.262 92 I CB -0.997 37.033 38.000 0.051 0.000 0.969 92 I HN 0.404 nan 8.210 nan 0.000 0.385 93 D N 0.703 121.129 120.400 0.044 0.000 3.018 93 D HA 0.547 5.188 4.640 0.002 0.000 0.331 93 D C -0.641 175.685 176.300 0.043 0.000 1.334 93 D CA 0.009 54.026 54.000 0.029 0.000 0.900 93 D CB 0.047 40.859 40.800 0.019 0.000 1.059 93 D HN 0.331 nan 8.370 nan 0.000 0.498 94 A N 0.510 123.355 122.820 0.041 0.000 2.449 94 A HA 0.667 4.988 4.320 0.002 0.000 0.302 94 A C 0.159 177.756 177.584 0.020 0.000 1.048 94 A CA -0.757 51.305 52.037 0.043 0.000 0.708 94 A CB 1.114 20.155 19.000 0.067 0.000 1.274 94 A HN 0.250 nan 8.150 nan 0.000 0.410 95 T N 0.077 114.640 114.554 0.015 0.000 2.913 95 T HA 0.486 4.838 4.350 0.002 0.000 0.287 95 T C -2.008 172.695 174.700 0.005 0.000 1.008 95 T CA -1.478 60.626 62.100 0.006 0.000 1.067 95 T CB 1.007 69.877 68.868 0.005 0.000 0.996 95 T HN 0.230 nan 8.240 nan 0.000 0.513 96 P HA -0.088 nan 4.420 nan 0.000 0.217 96 P C 0.651 177.952 177.300 0.002 0.000 1.148 96 P CA 1.167 64.268 63.100 0.001 0.000 0.828 96 P CB -0.041 31.659 31.700 -0.001 0.000 0.783 97 D N -0.644 119.757 120.400 0.002 0.000 2.097 97 D HA -0.162 4.480 4.640 0.002 0.000 0.195 97 D C 1.889 178.190 176.300 0.002 0.000 0.989 97 D CA 1.061 55.062 54.000 0.002 0.000 0.827 97 D CB -0.481 40.320 40.800 0.002 0.000 0.966 97 D HN 0.293 nan 8.370 nan 0.000 0.456 98 E N 0.207 120.410 120.200 0.004 0.000 2.077 98 E HA -0.145 4.207 4.350 0.002 0.000 0.193 98 E C 2.195 178.794 176.600 -0.001 0.000 0.989 98 E CA 0.547 56.948 56.400 0.003 0.000 0.800 98 E CB -0.085 29.623 29.700 0.014 0.000 0.746 98 E HN 0.307 nan 8.360 nan 0.000 0.452 99 L N 0.438 121.663 121.223 0.003 0.000 2.046 99 L HA -0.189 4.152 4.340 0.002 0.000 0.208 99 L C 2.562 179.433 176.870 0.001 0.000 1.077 99 L CA 1.241 56.078 54.840 -0.005 0.000 0.747 99 L CB -0.324 41.731 42.059 -0.006 0.000 0.896 99 L HN 0.055 nan 8.230 nan 0.000 0.432 100 R N -0.796 119.710 120.500 0.009 0.000 2.075 100 R HA -0.109 4.233 4.340 0.002 0.000 0.232 100 R C 2.303 178.621 176.300 0.030 0.000 1.126 100 R CA 1.751 57.867 56.100 0.026 0.000 0.963 100 R CB -0.645 29.666 30.300 0.018 0.000 0.858 100 R HN 0.312 nan 8.270 nan 0.000 0.435 101 T N 1.530 116.088 114.554 0.007 0.000 2.684 101 T HA -0.132 4.220 4.350 0.002 0.000 0.267 101 T C 1.910 176.591 174.700 -0.032 0.000 1.036 101 T CA 1.375 63.470 62.100 -0.007 0.000 1.148 101 T CB -0.183 68.672 68.868 -0.022 0.000 0.863 101 T HN 0.146 nan 8.240 nan 0.000 0.436 102 I N 1.282 121.816 120.570 -0.060 0.000 2.179 102 I HA -0.190 3.981 4.170 0.002 0.000 0.242 102 I C 2.931 179.008 176.117 -0.065 0.000 1.088 102 I CA 1.196 62.406 61.300 -0.151 0.000 1.357 102 I CB -0.509 37.417 38.000 -0.125 0.000 1.051 102 I HN 0.196 nan 8.210 nan 0.000 0.409 103 A N 0.644 123.514 122.820 0.083 0.000 1.933 103 A HA -0.251 4.071 4.320 0.002 0.000 0.218 103 A C 2.347 180.195 177.584 0.439 0.000 1.175 103 A CA 1.912 54.108 52.037 0.265 0.000 0.628 103 A CB -0.543 18.567 19.000 0.184 0.000 0.814 103 A HN 0.294 nan 8.150 nan 0.000 0.444 104 R N 0.153 120.800 120.500 0.245 0.000 2.075 104 R HA -0.141 4.200 4.340 0.002 0.000 0.232 104 R C 1.856 178.309 176.300 0.254 0.000 1.126 104 R CA 1.894 58.134 56.100 0.233 0.000 0.963 104 R CB -0.601 29.769 30.300 0.117 0.000 0.858 104 R HN 0.541 nan 8.270 nan 0.000 0.435 105 D N -1.091 119.387 120.400 0.130 0.000 2.104 105 D HA -0.209 4.433 4.640 0.002 0.000 0.194 105 D C 1.428 177.853 176.300 0.207 0.000 0.994 105 D CA 1.417 55.465 54.000 0.080 0.000 0.830 105 D CB -0.162 40.574 40.800 -0.106 0.000 0.959 105 D HN 0.247 nan 8.370 nan 0.000 0.452 106 Y N 0.009 120.489 120.300 0.299 0.000 2.089 106 Y HA -0.149 4.403 4.550 0.002 0.000 0.282 106 Y C 2.402 178.515 175.900 0.355 0.000 1.139 106 Y CA 1.284 59.583 58.100 0.332 0.000 1.123 106 Y CB -1.270 37.392 38.460 0.337 0.000 0.980 106 Y HN 0.246 nan 8.280 nan 0.000 0.493 107 W N 1.520 123.096 121.300 0.460 0.000 2.317 107 W HA -0.311 4.351 4.660 0.002 0.000 0.318 107 W C 1.680 178.261 176.519 0.103 0.000 1.227 107 W CA 2.227 59.680 57.345 0.180 0.000 1.269 107 W CB -0.662 28.763 29.460 -0.058 0.000 1.155 107 W HN 0.146 nan 8.180 nan 0.000 0.484 108 N N 0.558 119.429 118.700 0.286 0.000 2.272 108 N HA -0.172 4.570 4.740 0.002 0.000 0.185 108 N C 0.919 176.456 175.510 0.045 0.000 1.014 108 N CA 1.314 54.445 53.050 0.135 0.000 0.870 108 N CB -0.904 37.687 38.487 0.174 0.000 0.975 108 N HN 0.317 nan 8.380 nan 0.000 0.433 109 N N -0.003 118.758 118.700 0.102 0.000 2.322 109 N HA 0.096 4.838 4.740 0.002 0.000 0.216 109 N C 0.701 176.235 175.510 0.039 0.000 1.144 109 N CA 0.440 53.541 53.050 0.086 0.000 0.830 109 N CB 0.705 39.285 38.487 0.154 0.000 1.034 109 N HN 0.270 nan 8.380 nan 0.000 0.484 110 G N 0.775 109.536 108.800 -0.065 0.000 2.176 110 G HA2 -0.230 3.731 3.960 0.002 0.000 0.253 110 G HA3 -0.230 3.731 3.960 0.002 0.000 0.253 110 G C 0.106 174.963 174.900 -0.071 0.000 0.979 110 G CA -0.395 44.633 45.100 -0.121 0.000 0.641 110 G HN 0.273 nan 8.290 nan 0.000 0.530 111 I N 1.660 122.265 120.570 0.058 0.000 2.347 111 I HA 0.288 4.459 4.170 0.002 0.000 0.294 111 I C 1.118 177.374 176.117 0.233 0.000 1.090 111 I CA -0.030 61.353 61.300 0.138 0.000 1.314 111 I CB 0.860 38.980 38.000 0.199 0.000 1.423 111 I HN 0.057 nan 8.210 nan 0.000 0.503 112 R N 4.255 124.850 120.500 0.160 0.000 2.432 112 R HA 0.186 4.527 4.340 0.002 0.000 0.260 112 R C 0.240 176.822 176.300 0.470 0.000 0.935 112 R CA -0.015 56.243 56.100 0.263 0.000 1.080 112 R CB -0.083 30.209 30.300 -0.013 0.000 1.155 112 R HN 0.626 nan 8.270 nan 0.000 0.531 113 H N -0.204 118.987 119.070 0.201 0.000 2.782 113 H HA 0.515 5.072 4.556 0.002 0.000 0.347 113 H C -1.086 174.190 175.328 -0.087 0.000 1.038 113 H CA -0.542 55.528 56.048 0.037 0.000 1.255 113 H CB 1.310 31.000 29.762 -0.120 0.000 1.623 113 H HN -0.113 nan 8.280 nan 0.000 0.525 114 I N 5.017 125.604 120.570 0.027 0.000 2.730 114 I HA 0.208 4.380 4.170 0.002 0.000 0.298 114 I C -0.567 175.428 176.117 -0.203 0.000 1.089 114 I CA -1.233 59.918 61.300 -0.248 0.000 1.041 114 I CB 2.495 40.264 38.000 -0.385 0.000 1.235 114 I HN 0.317 nan 8.210 nan 0.000 0.423 115 V N 4.620 124.368 119.914 -0.277 0.000 2.318 115 V HA 0.442 4.563 4.120 0.002 0.000 0.271 115 V C 0.462 176.424 176.094 -0.220 0.000 1.030 115 V CA -0.554 61.573 62.300 -0.290 0.000 0.844 115 V CB 0.981 32.465 31.823 -0.565 0.000 1.015 115 V HN 0.787 nan 8.190 nan 0.000 0.460 116 A N 7.227 129.957 122.820 -0.150 0.000 2.302 116 A HA 0.827 5.149 4.320 0.002 0.000 0.295 116 A C -0.554 176.994 177.584 -0.060 0.000 1.235 116 A CA -0.180 51.795 52.037 -0.103 0.000 0.876 116 A CB 0.107 19.055 19.000 -0.087 0.000 1.133 116 A HN 0.788 nan 8.150 nan 0.000 0.533 117 L N 1.715 122.925 121.223 -0.022 0.000 2.333 117 L HA 0.564 4.905 4.340 0.002 0.000 0.263 117 L C 1.536 178.439 176.870 0.055 0.000 1.014 117 L CA -0.960 53.897 54.840 0.029 0.000 0.820 117 L CB 1.338 43.433 42.059 0.059 0.000 1.352 117 L HN 0.774 nan 8.230 nan 0.000 0.421 118 R N 1.267 121.808 120.500 0.070 0.000 2.057 118 R HA 0.195 4.536 4.340 0.002 0.000 0.229 118 R C 0.251 176.596 176.300 0.074 0.000 1.136 118 R CA 1.158 57.295 56.100 0.062 0.000 0.952 118 R CB 0.094 30.436 30.300 0.069 0.000 0.848 118 R HN 0.963 nan 8.270 nan 0.000 0.430 119 G N 1.181 110.041 108.800 0.100 0.000 2.674 119 G HA2 -0.145 3.816 3.960 0.002 0.000 0.686 119 G HA3 -0.145 3.816 3.960 0.002 0.000 0.686 119 G C -1.448 173.508 174.900 0.093 0.000 1.195 119 G CA -0.430 44.736 45.100 0.111 0.000 0.776 119 G HN 0.242 nan 8.290 nan 0.000 0.654 120 D N 2.213 122.666 120.400 0.087 0.000 2.348 120 D HA 0.262 4.903 4.640 0.002 0.000 0.259 120 D C 1.464 177.790 176.300 0.044 0.000 1.296 120 D CA -0.064 53.977 54.000 0.069 0.000 0.931 120 D CB 0.640 41.471 40.800 0.050 0.000 1.067 120 D HN 0.598 nan 8.370 nan 0.000 0.503 121 L N 2.514 123.762 121.223 0.042 0.000 2.455 121 L HA 0.338 4.680 4.340 0.002 0.000 0.272 121 L C -2.264 174.615 176.870 0.015 0.000 1.174 121 L CA -1.418 53.435 54.840 0.021 0.000 0.869 121 L CB -0.928 41.140 42.059 0.015 0.000 1.130 121 L HN 0.062 nan 8.230 nan 0.000 0.474 122 P HA 0.208 nan 4.420 nan 0.000 0.271 122 P C -2.484 174.817 177.300 0.002 0.000 1.226 122 P CA -1.097 62.005 63.100 0.003 0.000 0.765 122 P CB -0.015 31.685 31.700 -0.001 0.000 0.835 123 P HA 0.038 nan 4.420 nan 0.000 0.257 123 P C 0.584 177.883 177.300 -0.001 0.000 1.269 123 P CA 0.684 63.784 63.100 -0.000 0.000 1.122 123 P CB -0.198 31.500 31.700 -0.002 0.000 1.285 124 G N 1.703 110.502 108.800 -0.001 0.000 4.302 124 G HA2 0.250 4.212 3.960 0.002 0.000 0.137 124 G HA3 0.250 4.212 3.960 0.002 0.000 0.137 124 G C 0.124 175.023 174.900 -0.002 0.000 1.147 124 G CA 0.412 45.511 45.100 -0.002 0.000 1.041 124 G HN 0.643 nan 8.290 nan 0.000 0.344 125 S N 0.335 116.034 115.700 -0.003 0.000 2.499 125 S HA 0.632 5.103 4.470 0.002 0.000 0.279 125 S C 0.264 174.861 174.600 -0.005 0.000 1.219 125 S CA 0.113 58.311 58.200 -0.005 0.000 1.062 125 S CB 1.059 64.254 63.200 -0.007 0.000 0.978 125 S HN 1.465 nan 8.310 nan 0.000 0.489 126 G N 1.363 110.161 108.800 -0.004 0.000 3.749 126 G HA2 0.588 4.550 3.960 0.002 0.000 0.339 126 G HA3 0.588 4.550 3.960 0.002 0.000 0.339 126 G C -0.204 174.692 174.900 -0.005 0.000 1.513 126 G CA -0.201 44.898 45.100 -0.001 0.000 1.035 126 G HN 0.961 nan 8.290 nan 0.000 0.480 127 K N 2.143 122.530 120.400 -0.021 0.000 2.316 127 K HA 0.693 5.015 4.320 0.002 0.000 0.267 127 K C -2.374 174.186 176.600 -0.066 0.000 1.025 127 K CA -1.633 54.635 56.287 -0.033 0.000 0.896 127 K CB 0.903 33.380 32.500 -0.037 0.000 1.124 127 K HN 0.265 nan 8.250 nan 0.000 0.451 128 P HA 0.200 nan 4.420 nan 0.000 0.231 128 P C 0.682 177.897 177.300 -0.141 0.000 1.756 128 P CA 0.467 63.542 63.100 -0.042 0.000 0.990 128 P CB 0.575 32.339 31.700 0.105 0.000 1.973 129 E N 1.130 121.172 120.200 -0.263 0.000 2.156 129 E HA 0.161 4.513 4.350 0.002 0.000 0.225 129 E C 0.650 177.042 176.600 -0.348 0.000 0.906 129 E CA 0.159 56.429 56.400 -0.217 0.000 0.988 129 E CB -0.515 29.103 29.700 -0.136 0.000 1.151 129 E HN 0.320 nan 8.360 nan 0.000 0.504 130 M N 0.163 119.565 119.600 -0.330 0.000 2.250 130 M HA 0.541 5.023 4.480 0.002 0.000 0.344 130 M C -1.399 174.611 176.300 -0.483 0.000 1.150 130 M CA -0.259 54.886 55.300 -0.260 0.000 1.147 130 M CB 0.627 33.153 32.600 -0.123 0.000 1.498 130 M HN 0.502 nan 8.290 nan 0.000 0.461 131 Y N 0.579 120.872 120.300 -0.011 0.000 2.662 131 Y HA 0.533 5.085 4.550 0.002 0.000 0.335 131 Y C 0.819 176.709 175.900 -0.017 0.000 1.066 131 Y CA -0.325 57.764 58.100 -0.020 0.000 1.116 131 Y CB 1.239 39.681 38.460 -0.029 0.000 1.308 131 Y HN 0.775 nan 8.280 nan 0.000 0.502 132 A N -0.009 122.912 122.820 0.168 0.000 1.940 132 A HA -0.198 4.124 4.320 0.002 0.000 0.219 132 A C 2.115 179.733 177.584 0.057 0.000 1.176 132 A CA 2.440 54.525 52.037 0.079 0.000 0.631 132 A CB -1.313 17.724 19.000 0.062 0.000 0.814 132 A HN 0.770 nan 8.150 nan 0.000 0.446 133 S N 0.302 116.043 115.700 0.069 0.000 2.400 133 S HA -0.194 4.277 4.470 0.002 0.000 0.232 133 S C 1.311 175.934 174.600 0.038 0.000 1.025 133 S CA 1.424 59.648 58.200 0.039 0.000 0.993 133 S CB -0.500 62.717 63.200 0.027 0.000 0.808 133 S HN 0.576 nan 8.310 nan 0.000 0.478 134 D N 1.310 121.746 120.400 0.059 0.000 2.149 134 D HA 0.026 4.667 4.640 0.002 0.000 0.201 134 D C 1.864 178.175 176.300 0.018 0.000 0.972 134 D CA 0.639 54.664 54.000 0.040 0.000 0.835 134 D CB -0.385 40.444 40.800 0.048 0.000 0.966 134 D HN 0.357 nan 8.370 nan 0.000 0.476 135 L N 0.888 122.120 121.223 0.014 0.000 2.027 135 L HA -0.113 4.228 4.340 0.002 0.000 0.206 135 L C 2.254 179.114 176.870 -0.017 0.000 1.074 135 L CA 1.219 56.054 54.840 -0.007 0.000 0.745 135 L CB -0.537 41.514 42.059 -0.012 0.000 0.898 135 L HN -0.168 nan 8.230 nan 0.000 0.433 136 V N -0.462 119.446 119.914 -0.010 0.000 2.252 136 V HA -0.361 3.760 4.120 0.002 0.000 0.249 136 V C 2.486 178.580 176.094 -0.001 0.000 1.056 136 V CA 2.400 64.693 62.300 -0.012 0.000 1.022 136 V CB -1.338 30.482 31.823 -0.006 0.000 0.641 136 V HN 0.551 nan 8.190 nan 0.000 0.445 137 T N 0.366 114.923 114.554 0.004 0.000 2.684 137 T HA -0.247 4.104 4.350 0.002 0.000 0.267 137 T C 1.911 176.614 174.700 0.006 0.000 1.036 137 T CA 2.086 64.189 62.100 0.005 0.000 1.148 137 T CB -0.413 68.458 68.868 0.007 0.000 0.863 137 T HN 0.419 nan 8.240 nan 0.000 0.436 138 L N 0.412 121.637 121.223 0.004 0.000 2.042 138 L HA -0.075 4.267 4.340 0.002 0.000 0.210 138 L C 2.266 179.145 176.870 0.016 0.000 1.076 138 L CA 1.451 56.294 54.840 0.005 0.000 0.749 138 L CB -0.310 41.749 42.059 -0.001 0.000 0.893 138 L HN 0.269 nan 8.230 nan 0.000 0.432 139 L N -0.438 120.791 121.223 0.010 0.000 2.056 139 L HA -0.185 4.157 4.340 0.002 0.000 0.207 139 L C 2.619 179.583 176.870 0.157 0.000 1.078 139 L CA 0.883 55.748 54.840 0.041 0.000 0.749 139 L CB -0.581 41.421 42.059 -0.095 0.000 0.901 139 L HN 0.177 nan 8.230 nan 0.000 0.433 140 K N 0.342 120.794 120.400 0.086 0.000 2.283 140 K HA -0.137 4.185 4.320 0.002 0.000 0.202 140 K C 1.861 178.458 176.600 -0.006 0.000 1.048 140 K CA 1.040 57.360 56.287 0.055 0.000 0.948 140 K CB -0.054 32.462 32.500 0.026 0.000 0.742 140 K HN 0.438 nan 8.250 nan 0.000 0.458 141 E N 0.019 120.217 120.200 -0.002 0.000 2.152 141 E HA -0.093 4.258 4.350 0.002 0.000 0.192 141 E C 1.904 178.468 176.600 -0.059 0.000 0.983 141 E CA 0.664 57.046 56.400 -0.029 0.000 0.818 141 E CB 0.198 29.890 29.700 -0.015 0.000 0.758 141 E HN -0.039 nan 8.360 nan 0.000 0.467 142 V N 0.661 120.556 119.914 -0.032 0.000 2.302 142 V HA 0.007 4.128 4.120 0.002 0.000 0.243 142 V C 0.809 176.703 176.094 -0.333 0.000 1.036 142 V CA 1.264 63.516 62.300 -0.081 0.000 1.020 142 V CB -0.020 31.850 31.823 0.079 0.000 0.657 142 V HN 0.278 nan 8.190 nan 0.000 0.453 143 A N -0.849 121.708 122.820 -0.439 0.000 2.586 143 A HA 0.518 4.839 4.320 0.002 0.000 0.290 143 A C -1.398 175.748 177.584 -0.729 0.000 1.086 143 A CA -0.359 51.047 52.037 -1.052 0.000 0.665 143 A CB 0.935 18.446 19.000 -2.481 0.000 1.279 143 A HN 0.107 nan 8.150 nan 0.000 0.423 144 D N 0.868 120.835 120.400 -0.723 0.000 2.671 144 D HA 0.415 5.057 4.640 0.002 0.000 0.228 144 D C -0.514 175.780 176.300 -0.009 0.000 1.102 144 D CA 0.407 54.275 54.000 -0.221 0.000 1.044 144 D CB -0.961 39.792 40.800 -0.078 0.000 1.113 144 D HN 0.250 nan 8.370 nan 0.000 0.480 145 F N 0.629 120.600 119.950 0.035 0.000 2.440 145 F HA 0.195 4.723 4.527 0.002 0.000 0.323 145 F C 1.357 177.206 175.800 0.081 0.000 1.192 145 F CA -0.069 58.038 58.000 0.179 0.000 1.252 145 F CB 0.598 39.671 39.000 0.122 0.000 1.214 145 F HN 0.050 nan 8.300 nan 0.000 0.578 146 D N 2.298 122.886 120.400 0.313 0.000 2.329 146 D HA 0.293 4.935 4.640 0.002 0.000 0.232 146 D C -0.462 175.871 176.300 0.055 0.000 1.088 146 D CA -0.011 54.003 54.000 0.024 0.000 0.835 146 D CB 1.089 41.752 40.800 -0.229 0.000 1.078 146 D HN 0.067 nan 8.370 nan 0.000 0.495 147 I N 1.603 122.178 120.570 0.009 0.000 2.404 147 I HA 0.239 4.411 4.170 0.002 0.000 0.293 147 I C 0.387 176.489 176.117 -0.025 0.000 0.992 147 I CA -0.557 60.753 61.300 0.016 0.000 1.149 147 I CB 1.460 39.459 38.000 -0.003 0.000 1.315 147 I HN 0.025 nan 8.210 nan 0.000 0.446 148 S N 5.303 121.008 115.700 0.008 0.000 2.472 148 S HA 0.753 5.225 4.470 0.002 0.000 0.303 148 S C -0.089 174.470 174.600 -0.068 0.000 1.099 148 S CA -0.637 57.548 58.200 -0.025 0.000 1.077 148 S CB 2.314 65.527 63.200 0.023 0.000 1.031 148 S HN 0.476 nan 8.310 nan 0.000 0.487 149 V N -0.016 119.861 119.914 -0.063 0.000 2.960 149 V HA 0.995 5.116 4.120 0.002 0.000 0.315 149 V C 0.016 176.063 176.094 -0.079 0.000 1.087 149 V CA -1.470 60.793 62.300 -0.061 0.000 0.982 149 V CB 1.212 33.017 31.823 -0.029 0.000 1.039 149 V HN 0.922 nan 8.190 nan 0.000 0.437 150 A N 1.561 124.329 122.820 -0.087 0.000 2.401 150 A HA 0.858 5.180 4.320 0.002 0.000 0.259 150 A C 0.333 177.751 177.584 -0.277 0.000 1.103 150 A CA 0.221 52.134 52.037 -0.206 0.000 0.789 150 A CB 0.213 19.101 19.000 -0.186 0.000 1.035 150 A HN 2.256 nan 8.150 nan 0.000 0.491 151 A N 1.652 124.206 122.820 -0.443 0.000 2.386 151 A HA 0.731 5.052 4.320 0.002 0.000 0.311 151 A C -1.477 175.655 177.584 -0.754 0.000 1.068 151 A CA -0.444 51.408 52.037 -0.308 0.000 0.743 151 A CB 0.879 19.898 19.000 0.033 0.000 1.258 151 A HN 0.797 nan 8.150 nan 0.000 0.429 152 Y N 1.970 122.067 120.300 -0.338 0.000 2.426 152 Y HA 0.382 4.933 4.550 0.002 0.000 0.325 152 Y C -2.090 173.272 175.900 -0.897 0.000 0.989 152 Y CA -1.971 55.864 58.100 -0.441 0.000 1.284 152 Y CB 1.775 40.128 38.460 -0.178 0.000 1.104 152 Y HN 0.528 nan 8.280 nan 0.000 0.481 153 P HA -0.122 nan 4.420 nan 0.000 0.220 153 P C 0.324 177.427 177.300 -0.328 0.000 1.148 153 P CA 1.489 64.025 63.100 -0.939 0.000 0.803 153 P CB 0.416 31.762 31.700 -0.590 0.000 0.782 154 E N -1.027 119.057 120.200 -0.193 0.000 2.499 154 E HA 0.238 4.589 4.350 0.002 0.000 0.199 154 E C -0.676 175.896 176.600 -0.047 0.000 1.016 154 E CA -0.296 56.060 56.400 -0.074 0.000 0.933 154 E CB 0.385 30.058 29.700 -0.045 0.000 1.050 154 E HN -0.199 nan 8.360 nan 0.000 0.462 155 V N 1.723 121.617 119.914 -0.033 0.000 3.501 155 V HA -0.250 3.872 4.120 0.002 0.000 0.501 155 V C -0.034 176.003 176.094 -0.094 0.000 0.682 155 V CA 0.381 62.677 62.300 -0.006 0.000 2.051 155 V CB -0.594 31.227 31.823 -0.004 0.000 2.483 155 V HN 0.598 nan 8.190 nan 0.000 0.508 156 H N 8.106 126.984 119.070 -0.321 0.000 2.848 156 H HA 0.151 4.708 4.556 0.002 0.000 0.317 156 H C -1.146 174.002 175.328 -0.301 0.000 1.046 156 H CA -0.957 54.725 56.048 -0.610 0.000 1.470 156 H CB 1.877 31.124 29.762 -0.858 0.000 1.483 156 H HN 0.530 nan 8.280 nan 0.000 0.548 157 P HA -0.158 nan 4.420 nan 0.000 0.222 157 P C 0.263 177.453 177.300 -0.184 0.000 1.142 157 P CA 1.290 64.189 63.100 -0.335 0.000 0.788 157 P CB 0.287 31.772 31.700 -0.358 0.000 0.767 158 E N -0.977 119.176 120.200 -0.078 0.000 2.498 158 E HA 0.288 4.639 4.350 0.002 0.000 0.203 158 E C 0.617 177.273 176.600 0.093 0.000 1.013 158 E CA -0.465 55.982 56.400 0.078 0.000 0.927 158 E CB 0.356 30.168 29.700 0.187 0.000 1.012 158 E HN 0.179 nan 8.360 nan 0.000 0.482 159 A N 1.629 124.498 122.820 0.082 0.000 2.407 159 A HA 0.049 4.370 4.320 0.002 0.000 0.248 159 A C 1.227 178.808 177.584 -0.004 0.000 1.082 159 A CA -0.084 51.964 52.037 0.018 0.000 0.785 159 A CB 0.647 19.651 19.000 0.007 0.000 1.020 159 A HN 0.115 nan 8.150 nan 0.000 0.489 160 K N 0.721 121.109 120.400 -0.020 0.000 2.032 160 K HA -0.119 4.203 4.320 0.002 0.000 0.209 160 K C 0.640 177.232 176.600 -0.013 0.000 1.048 160 K CA 1.847 58.123 56.287 -0.019 0.000 0.927 160 K CB -0.140 32.342 32.500 -0.030 0.000 0.712 160 K HN 0.968 nan 8.250 nan 0.000 0.441 161 S N -3.434 112.259 115.700 -0.012 0.000 2.636 161 S HA 0.532 5.003 4.470 0.002 0.000 0.268 161 S C 0.442 175.045 174.600 0.005 0.000 1.159 161 S CA -0.508 57.689 58.200 -0.005 0.000 0.815 161 S CB 1.118 64.315 63.200 -0.006 0.000 1.130 161 S HN 0.102 nan 8.310 nan 0.000 0.471 162 A N 0.548 123.377 122.820 0.014 0.000 1.933 162 A HA -0.036 4.286 4.320 0.002 0.000 0.218 162 A C 2.082 179.688 177.584 0.037 0.000 1.175 162 A CA 1.572 53.631 52.037 0.035 0.000 0.628 162 A CB -1.043 17.980 19.000 0.038 0.000 0.814 162 A HN 0.783 nan 8.150 nan 0.000 0.444 163 Q N -0.751 119.057 119.800 0.014 0.000 2.119 163 Q HA -0.089 4.253 4.340 0.002 0.000 0.201 163 Q C 2.453 178.450 176.000 -0.005 0.000 0.972 163 Q CA 1.276 57.080 55.803 0.002 0.000 0.847 163 Q CB -0.341 28.392 28.738 -0.009 0.000 0.903 163 Q HN 0.682 nan 8.270 nan 0.000 0.433 164 A N 1.289 124.103 122.820 -0.011 0.000 1.898 164 A HA -0.216 4.105 4.320 0.002 0.000 0.216 164 A C 1.717 179.287 177.584 -0.023 0.000 1.181 164 A CA 1.797 53.817 52.037 -0.028 0.000 0.620 164 A CB -0.484 18.492 19.000 -0.040 0.000 0.819 164 A HN 0.278 nan 8.150 nan 0.000 0.442 165 D N -0.724 119.679 120.400 0.005 0.000 2.144 165 D HA -0.117 4.524 4.640 0.002 0.000 0.200 165 D C 1.742 178.090 176.300 0.079 0.000 0.978 165 D CA 1.007 55.029 54.000 0.037 0.000 0.833 165 D CB -0.156 40.687 40.800 0.071 0.000 0.961 165 D HN 0.246 nan 8.370 nan 0.000 0.470 166 L N 0.074 121.343 121.223 0.077 0.000 2.093 166 L HA 0.014 4.355 4.340 0.002 0.000 0.208 166 L C 2.087 178.958 176.870 0.002 0.000 1.085 166 L CA 1.272 56.147 54.840 0.057 0.000 0.755 166 L CB -0.361 41.705 42.059 0.011 0.000 0.904 166 L HN 0.133 nan 8.230 nan 0.000 0.435 167 L N -0.540 120.675 121.223 -0.013 0.000 2.141 167 L HA -0.185 4.156 4.340 0.002 0.000 0.209 167 L C 2.236 179.087 176.870 -0.032 0.000 1.094 167 L CA 1.295 56.117 54.840 -0.031 0.000 0.763 167 L CB -0.561 41.475 42.059 -0.037 0.000 0.908 167 L HN 0.437 nan 8.230 nan 0.000 0.437 168 N N 0.438 119.120 118.700 -0.030 0.000 2.188 168 N HA -0.214 4.527 4.740 0.002 0.000 0.184 168 N C 1.753 177.259 175.510 -0.008 0.000 1.018 168 N CA 0.998 54.023 53.050 -0.042 0.000 0.858 168 N CB -0.082 38.366 38.487 -0.066 0.000 0.989 168 N HN 0.129 nan 8.380 nan 0.000 0.426 169 L N 1.202 122.441 121.223 0.026 0.000 2.046 169 L HA -0.036 4.306 4.340 0.002 0.000 0.208 169 L C 2.144 179.012 176.870 -0.003 0.000 1.077 169 L CA 1.808 56.671 54.840 0.037 0.000 0.747 169 L CB -0.889 41.222 42.059 0.087 0.000 0.896 169 L HN 0.194 nan 8.230 nan 0.000 0.432 170 K N -0.745 119.642 120.400 -0.022 0.000 2.097 170 K HA -0.224 4.097 4.320 0.002 0.000 0.206 170 K C 2.414 178.997 176.600 -0.029 0.000 1.049 170 K CA 1.296 57.562 56.287 -0.036 0.000 0.933 170 K CB -0.150 32.322 32.500 -0.046 0.000 0.717 170 K HN 0.286 nan 8.250 nan 0.000 0.442 171 R N 0.885 121.369 120.500 -0.026 0.000 2.073 171 R HA -0.120 4.222 4.340 0.002 0.000 0.234 171 R C 1.928 178.218 176.300 -0.017 0.000 1.134 171 R CA 1.824 57.910 56.100 -0.025 0.000 0.952 171 R CB 0.039 30.320 30.300 -0.032 0.000 0.850 171 R HN 0.123 nan 8.270 nan 0.000 0.433 172 K N -0.359 120.034 120.400 -0.012 0.000 2.148 172 K HA -0.065 4.257 4.320 0.002 0.000 0.204 172 K C 1.963 178.556 176.600 -0.012 0.000 1.050 172 K CA 1.164 57.447 56.287 -0.006 0.000 0.942 172 K CB 0.096 32.596 32.500 0.001 0.000 0.724 172 K HN 0.067 nan 8.250 nan 0.000 0.446 173 V N 1.911 121.815 119.914 -0.017 0.000 2.379 173 V HA -0.199 3.923 4.120 0.002 0.000 0.245 173 V C 1.453 177.534 176.094 -0.021 0.000 1.044 173 V CA 1.783 64.070 62.300 -0.023 0.000 1.036 173 V CB -0.313 31.491 31.823 -0.031 0.000 0.664 173 V HN 0.243 nan 8.190 nan 0.000 0.453 174 D N 0.468 120.855 120.400 -0.021 0.000 2.219 174 D HA -0.051 4.590 4.640 0.002 0.000 0.205 174 D C 2.071 178.362 176.300 -0.015 0.000 0.970 174 D CA 1.355 55.343 54.000 -0.020 0.000 0.851 174 D CB -0.130 40.658 40.800 -0.021 0.000 0.943 174 D HN 0.448 nan 8.370 nan 0.000 0.488 175 A N -0.464 122.349 122.820 -0.011 0.000 2.119 175 A HA 0.352 4.674 4.320 0.002 0.000 0.216 175 A C 1.754 179.335 177.584 -0.004 0.000 1.152 175 A CA 1.417 53.451 52.037 -0.006 0.000 0.708 175 A CB 0.102 19.101 19.000 -0.002 0.000 0.805 175 A HN 0.286 nan 8.150 nan 0.000 0.460 176 G N -2.819 105.977 108.800 -0.007 0.000 2.321 176 G HA2 0.278 4.239 3.960 0.002 0.000 0.174 176 G HA3 0.278 4.239 3.960 0.002 0.000 0.174 176 G C 0.233 175.130 174.900 -0.005 0.000 1.008 176 G CA -0.030 45.068 45.100 -0.003 0.000 0.739 176 G HN 1.266 nan 8.290 nan 0.000 0.502 177 A N 0.247 123.059 122.820 -0.014 0.000 2.454 177 A HA 0.622 4.943 4.320 0.002 0.000 0.260 177 A C 1.050 178.613 177.584 -0.034 0.000 1.106 177 A CA 0.844 52.866 52.037 -0.023 0.000 0.780 177 A CB 0.127 19.112 19.000 -0.024 0.000 1.044 177 A HN 0.352 nan 8.150 nan 0.000 0.498 178 N N 0.637 119.306 118.700 -0.052 0.000 2.333 178 N HA 0.036 4.777 4.740 0.002 0.000 0.178 178 N C 0.546 176.015 175.510 -0.068 0.000 1.018 178 N CA 1.227 54.236 53.050 -0.068 0.000 0.882 178 N CB 0.083 38.502 38.487 -0.114 0.000 0.984 178 N HN 0.833 nan 8.380 nan 0.000 0.434 179 R N -1.008 119.451 120.500 -0.068 0.000 2.734 179 R HA 0.781 5.122 4.340 0.002 0.000 0.271 179 R C -1.895 174.384 176.300 -0.034 0.000 1.021 179 R CA -1.117 54.955 56.100 -0.047 0.000 0.893 179 R CB 1.325 31.599 30.300 -0.043 0.000 1.244 179 R HN -0.129 nan 8.270 nan 0.000 0.464 180 A N 2.073 124.884 122.820 -0.015 0.000 2.331 180 A HA 0.685 5.007 4.320 0.002 0.000 0.320 180 A C -0.596 176.985 177.584 -0.006 0.000 1.138 180 A CA -0.958 51.074 52.037 -0.009 0.000 0.790 180 A CB 0.896 19.912 19.000 0.025 0.000 1.206 180 A HN 0.629 nan 8.150 nan 0.000 0.470 181 I N 2.603 123.145 120.570 -0.047 0.000 2.362 181 I HA 0.318 4.489 4.170 0.002 0.000 0.289 181 I C 0.802 176.889 176.117 -0.050 0.000 0.994 181 I CA -0.477 60.787 61.300 -0.061 0.000 1.158 181 I CB 2.166 40.056 38.000 -0.183 0.000 1.315 181 I HN 0.797 nan 8.210 nan 0.000 0.451 182 T N 2.033 116.601 114.554 0.024 0.000 2.882 182 T HA 0.275 4.627 4.350 0.002 0.000 0.287 182 T C -0.099 174.628 174.700 0.045 0.000 1.014 182 T CA -0.595 61.491 62.100 -0.023 0.000 1.049 182 T CB 1.666 70.590 68.868 0.093 0.000 1.001 182 T HN 0.508 nan 8.240 nan 0.000 0.525 183 Q N 1.008 120.727 119.800 -0.135 0.000 2.454 183 Q HA 0.364 4.706 4.340 0.002 0.000 0.247 183 Q C -0.266 175.782 176.000 0.080 0.000 1.028 183 Q CA -0.586 55.159 55.803 -0.096 0.000 0.910 183 Q CB -0.013 28.587 28.738 -0.231 0.000 1.276 183 Q HN 0.663 nan 8.270 nan 0.000 0.489 184 F N 1.402 121.416 119.950 0.107 0.000 2.490 184 F HA 0.519 5.048 4.527 0.002 0.000 0.336 184 F C -0.390 175.334 175.800 -0.126 0.000 1.178 184 F CA -1.015 56.967 58.000 -0.030 0.000 1.301 184 F CB 0.109 39.013 39.000 -0.159 0.000 1.175 184 F HN 0.370 nan 8.300 nan 0.000 0.593 185 F N -0.970 118.892 119.950 -0.146 0.000 2.631 185 F HA 0.655 5.183 4.527 0.002 0.000 0.308 185 F C -1.178 174.403 175.800 -0.366 0.000 1.097 185 F CA -1.663 56.182 58.000 -0.258 0.000 0.952 185 F CB 0.804 39.769 39.000 -0.058 0.000 1.307 185 F HN 0.355 nan 8.300 nan 0.000 0.450 186 F N -0.492 119.662 119.950 0.339 0.000 2.724 186 F HA 0.248 4.777 4.527 0.002 0.000 0.306 186 F C 0.371 176.390 175.800 0.365 0.000 1.100 186 F CA -0.256 57.886 58.000 0.237 0.000 1.255 186 F CB 0.279 39.349 39.000 0.116 0.000 1.072 186 F HN 0.473 nan 8.300 nan 0.000 0.589 187 D N 0.492 121.223 120.400 0.552 0.000 2.454 187 D HA 0.236 4.878 4.640 0.002 0.000 0.225 187 D C 1.150 177.747 176.300 0.494 0.000 1.081 187 D CA 0.040 54.329 54.000 0.482 0.000 0.864 187 D CB 1.277 42.283 40.800 0.345 0.000 1.040 187 D HN -0.073 nan 8.370 nan 0.000 0.517 188 V N 3.844 124.060 119.914 0.503 0.000 2.453 188 V HA -0.252 3.869 4.120 0.002 0.000 0.252 188 V C 2.107 178.359 176.094 0.264 0.000 1.068 188 V CA 1.736 64.313 62.300 0.461 0.000 1.070 188 V CB -0.537 31.507 31.823 0.368 0.000 0.664 188 V HN 0.608 nan 8.190 nan 0.000 0.461 189 E N 0.118 120.445 120.200 0.212 0.000 2.204 189 E HA -0.152 4.199 4.350 0.002 0.000 0.194 189 E C 2.409 179.050 176.600 0.067 0.000 0.989 189 E CA 1.302 57.781 56.400 0.131 0.000 0.824 189 E CB -0.163 29.611 29.700 0.123 0.000 0.756 189 E HN 0.603 nan 8.360 nan 0.000 0.477 190 S N 0.440 116.172 115.700 0.054 0.000 2.370 190 S HA -0.204 4.268 4.470 0.002 0.000 0.226 190 S C 1.706 176.214 174.600 -0.154 0.000 1.033 190 S CA 1.198 59.379 58.200 -0.031 0.000 1.011 190 S CB -0.364 62.822 63.200 -0.023 0.000 0.852 190 S HN 0.402 nan 8.310 nan 0.000 0.457 191 Y N 2.273 122.297 120.300 -0.460 0.000 2.145 191 Y HA -0.066 4.486 4.550 0.002 0.000 0.286 191 Y C 1.893 177.700 175.900 -0.156 0.000 1.145 191 Y CA 1.292 59.067 58.100 -0.542 0.000 1.148 191 Y CB -0.471 37.404 38.460 -0.975 0.000 0.981 191 Y HN 0.124 nan 8.280 nan 0.000 0.507 192 L N -0.076 121.103 121.223 -0.074 0.000 2.083 192 L HA -0.233 4.109 4.340 0.002 0.000 0.209 192 L C 2.573 179.369 176.870 -0.124 0.000 1.083 192 L CA 1.642 56.441 54.840 -0.069 0.000 0.752 192 L CB -0.533 41.573 42.059 0.078 0.000 0.899 192 L HN 0.196 nan 8.230 nan 0.000 0.433 193 R N -0.794 119.663 120.500 -0.071 0.000 2.062 193 R HA -0.153 4.188 4.340 0.002 0.000 0.229 193 R C 2.309 178.559 176.300 -0.083 0.000 1.128 193 R CA 1.452 57.520 56.100 -0.052 0.000 0.960 193 R CB -0.615 29.683 30.300 -0.004 0.000 0.855 193 R HN 0.141 nan 8.270 nan 0.000 0.432 194 F N 2.246 122.052 119.950 -0.239 0.000 2.120 194 F HA -0.231 4.297 4.527 0.002 0.000 0.300 194 F C 2.566 178.186 175.800 -0.300 0.000 1.095 194 F CA 1.660 59.509 58.000 -0.253 0.000 1.249 194 F CB -0.153 38.676 39.000 -0.284 0.000 0.995 194 F HN -0.163 nan 8.300 nan 0.000 0.480 195 R N 0.183 120.419 120.500 -0.439 0.000 2.096 195 R HA -0.166 4.175 4.340 0.002 0.000 0.235 195 R C 1.870 177.965 176.300 -0.341 0.000 1.127 195 R CA 1.953 57.767 56.100 -0.477 0.000 0.968 195 R CB -0.521 29.460 30.300 -0.532 0.000 0.861 195 R HN 0.251 nan 8.270 nan 0.000 0.440 196 D N 0.108 120.354 120.400 -0.257 0.000 2.144 196 D HA -0.123 4.518 4.640 0.002 0.000 0.200 196 D C 1.988 178.169 176.300 -0.199 0.000 0.978 196 D CA 1.016 54.908 54.000 -0.179 0.000 0.833 196 D CB -0.069 40.660 40.800 -0.119 0.000 0.961 196 D HN 0.280 nan 8.370 nan 0.000 0.470 197 R N 0.120 120.468 120.500 -0.252 0.000 2.075 197 R HA -0.051 4.290 4.340 0.002 0.000 0.232 197 R C 2.536 178.652 176.300 -0.306 0.000 1.126 197 R CA 0.816 56.766 56.100 -0.250 0.000 0.963 197 R CB -0.686 29.469 30.300 -0.242 0.000 0.858 197 R HN 0.245 nan 8.270 nan 0.000 0.435 198 C N 0.314 119.338 119.300 -0.460 0.000 2.413 198 C HA -0.069 4.393 4.460 0.002 0.000 0.276 198 C C 2.813 177.659 174.990 -0.240 0.000 1.248 198 C CA 0.484 59.260 59.018 -0.403 0.000 1.742 198 C CB -0.750 26.695 27.740 -0.491 0.000 2.017 198 C HN 0.259 nan 8.230 nan 0.000 0.481 199 V N 0.858 120.646 119.914 -0.211 0.000 2.358 199 V HA -0.190 3.932 4.120 0.002 0.000 0.246 199 V C 2.449 178.474 176.094 -0.116 0.000 1.047 199 V CA 2.397 64.612 62.300 -0.141 0.000 1.035 199 V CB -0.865 30.886 31.823 -0.120 0.000 0.658 199 V HN 0.557 nan 8.190 nan 0.000 0.452 200 S N 0.486 116.114 115.700 -0.121 0.000 2.399 200 S HA -0.104 4.368 4.470 0.002 0.000 0.231 200 S C 2.003 176.549 174.600 -0.089 0.000 1.022 200 S CA 1.281 59.425 58.200 -0.094 0.000 0.983 200 S CB -0.389 62.757 63.200 -0.089 0.000 0.803 200 S HN 0.647 nan 8.310 nan 0.000 0.480 201 A N 0.295 123.048 122.820 -0.111 0.000 2.235 201 A HA 0.470 4.791 4.320 0.002 0.000 0.208 201 A C 1.667 179.200 177.584 -0.085 0.000 1.172 201 A CA 0.835 52.813 52.037 -0.098 0.000 0.786 201 A CB -0.765 18.164 19.000 -0.117 0.000 0.804 201 A HN 0.880 nan 8.150 nan 0.000 0.479 202 G N -0.876 107.872 108.800 -0.086 0.000 2.141 202 G HA2 -0.215 3.747 3.960 0.002 0.000 0.242 202 G HA3 -0.215 3.747 3.960 0.002 0.000 0.242 202 G C 0.113 174.969 174.900 -0.073 0.000 0.982 202 G CA 0.141 45.199 45.100 -0.071 0.000 0.662 202 G HN 0.491 nan 8.290 nan 0.000 0.527 203 I N 1.891 122.405 120.570 -0.094 0.000 2.311 203 I HA 0.162 4.334 4.170 0.002 0.000 0.297 203 I C -0.106 175.961 176.117 -0.084 0.000 1.131 203 I CA -0.190 61.055 61.300 -0.091 0.000 1.289 203 I CB 0.523 38.450 38.000 -0.121 0.000 1.446 203 I HN -0.043 nan 8.210 nan 0.000 0.524 204 D N 7.031 127.393 120.400 -0.063 0.000 3.134 204 D HA 0.161 4.803 4.640 0.002 0.000 0.248 204 D C -0.010 176.262 176.300 -0.047 0.000 1.273 204 D CA 0.264 54.231 54.000 -0.054 0.000 0.904 204 D CB 0.381 41.154 40.800 -0.044 0.000 1.089 204 D HN 0.297 nan 8.370 nan 0.000 0.478 205 V N -3.987 115.896 119.914 -0.050 0.000 3.102 205 V HA 0.777 4.898 4.120 0.002 0.000 0.312 205 V C 0.157 176.229 176.094 -0.036 0.000 1.135 205 V CA -1.295 60.981 62.300 -0.041 0.000 1.022 205 V CB 1.161 32.961 31.823 -0.039 0.000 1.056 205 V HN 0.073 nan 8.190 nan 0.000 0.436 206 E N 2.326 122.511 120.200 -0.026 0.000 2.366 206 E HA 0.421 4.772 4.350 0.002 0.000 0.266 206 E C -0.211 176.391 176.600 0.003 0.000 1.015 206 E CA -0.408 55.983 56.400 -0.014 0.000 0.906 206 E CB 0.441 30.134 29.700 -0.012 0.000 0.979 206 E HN 0.655 nan 8.360 nan 0.000 0.443 207 I N 4.257 124.843 120.570 0.028 0.000 2.268 207 I HA 0.193 4.365 4.170 0.002 0.000 0.290 207 I C 0.268 176.476 176.117 0.153 0.000 1.125 207 I CA -0.778 60.575 61.300 0.088 0.000 1.236 207 I CB -0.437 37.604 38.000 0.068 0.000 1.469 207 I HN 0.561 nan 8.210 nan 0.000 0.512 208 I N 8.249 128.858 120.570 0.066 0.000 2.517 208 I HA 0.097 4.268 4.170 0.002 0.000 0.285 208 I C -1.794 174.338 176.117 0.025 0.000 1.106 208 I CA -1.361 59.933 61.300 -0.010 0.000 1.402 208 I CB 0.423 38.410 38.000 -0.022 0.000 1.399 208 I HN 0.196 nan 8.210 nan 0.000 0.535 209 P HA 0.118 nan 4.420 nan 0.000 0.280 209 P C -0.116 177.167 177.300 -0.029 0.000 1.244 209 P CA -0.191 62.918 63.100 0.015 0.000 0.784 209 P CB 1.063 32.585 31.700 -0.298 0.000 0.913 210 G N 4.196 113.048 108.800 0.085 0.000 2.325 210 G HA2 0.481 4.442 3.960 0.002 0.000 0.298 210 G HA3 0.481 4.442 3.960 0.002 0.000 0.298 210 G C -0.432 174.380 174.900 -0.146 0.000 1.134 210 G CA -0.407 44.635 45.100 -0.097 0.000 0.876 210 G HN 0.378 nan 8.290 nan 0.000 0.452 211 I N 2.733 123.073 120.570 -0.383 0.000 2.378 211 I HA 0.281 4.453 4.170 0.002 0.000 0.291 211 I C -0.617 175.498 176.117 -0.004 0.000 0.992 211 I CA -1.075 60.056 61.300 -0.282 0.000 1.154 211 I CB 1.602 39.315 38.000 -0.479 0.000 1.315 211 I HN 0.275 nan 8.210 nan 0.000 0.448 212 L N 9.517 130.779 121.223 0.065 0.000 2.313 212 L HA 0.583 4.924 4.340 0.002 0.000 0.273 212 L C -2.481 174.459 176.870 0.116 0.000 1.028 212 L CA -1.492 53.402 54.840 0.089 0.000 0.871 212 L CB 1.068 42.971 42.059 -0.259 0.000 1.242 212 L HN 0.255 nan 8.230 nan 0.000 0.434 213 P HA 0.104 nan 4.420 nan 0.000 0.271 213 P C -0.943 176.447 177.300 0.150 0.000 1.233 213 P CA -0.010 63.196 63.100 0.178 0.000 0.764 213 P CB 0.806 32.612 31.700 0.178 0.000 0.825 214 V N 3.642 123.660 119.914 0.174 0.000 2.348 214 V HA 0.082 4.203 4.120 0.002 0.000 0.270 214 V C 1.375 177.580 176.094 0.184 0.000 1.037 214 V CA 0.433 62.796 62.300 0.104 0.000 0.872 214 V CB 0.629 32.433 31.823 -0.031 0.000 1.002 214 V HN 0.665 nan 8.190 nan 0.000 0.464 215 S N 2.972 118.748 115.700 0.126 0.000 2.468 215 S HA 0.116 4.587 4.470 0.002 0.000 0.226 215 S C 0.803 175.494 174.600 0.153 0.000 1.051 215 S CA -0.057 58.243 58.200 0.167 0.000 0.943 215 S CB 0.125 63.390 63.200 0.108 0.000 0.810 215 S HN 0.610 nan 8.310 nan 0.000 0.509 216 N N 0.088 118.804 118.700 0.028 0.000 2.443 216 N HA 0.309 5.050 4.740 0.002 0.000 0.269 216 N C -0.449 174.955 175.510 -0.177 0.000 0.985 216 N CA -0.557 52.479 53.050 -0.024 0.000 0.921 216 N CB 1.237 39.692 38.487 -0.052 0.000 1.195 216 N HN 0.166 nan 8.380 nan 0.000 0.492 217 F N 4.656 124.378 119.950 -0.381 0.000 2.206 217 F HA -0.004 4.524 4.527 0.002 0.000 0.298 217 F C 2.344 177.929 175.800 -0.358 0.000 1.090 217 F CA 2.019 59.667 58.000 -0.587 0.000 1.323 217 F CB -0.031 38.557 39.000 -0.688 0.000 1.028 217 F HN 0.610 nan 8.300 nan 0.000 0.492 218 K N 0.277 120.555 120.400 -0.203 0.000 2.063 218 K HA -0.208 4.114 4.320 0.002 0.000 0.208 218 K C 1.889 178.264 176.600 -0.374 0.000 1.048 218 K CA 2.048 58.188 56.287 -0.245 0.000 0.928 218 K CB -1.174 31.261 32.500 -0.107 0.000 0.713 218 K HN 0.624 nan 8.250 nan 0.000 0.442 219 Q N -0.923 118.645 119.800 -0.386 0.000 2.187 219 Q HA 0.146 4.487 4.340 0.002 0.000 0.199 219 Q C 2.565 178.130 176.000 -0.724 0.000 0.957 219 Q CA 0.898 56.376 55.803 -0.542 0.000 0.857 219 Q CB -0.041 28.420 28.738 -0.460 0.000 0.929 219 Q HN 0.632 nan 8.270 nan 0.000 0.453 220 A N 1.628 124.104 122.820 -0.575 0.000 1.930 220 A HA -0.180 4.142 4.320 0.002 0.000 0.217 220 A C 2.327 179.659 177.584 -0.420 0.000 1.175 220 A CA 1.897 53.660 52.037 -0.456 0.000 0.627 220 A CB -0.769 17.921 19.000 -0.515 0.000 0.815 220 A HN 0.328 nan 8.150 nan 0.000 0.443 221 K N -0.561 119.451 120.400 -0.647 0.000 2.057 221 K HA -0.100 4.222 4.320 0.002 0.000 0.207 221 K C 2.376 178.831 176.600 -0.241 0.000 1.049 221 K CA 2.505 58.499 56.287 -0.488 0.000 0.931 221 K CB -1.526 30.624 32.500 -0.583 0.000 0.714 221 K HN 0.740 nan 8.250 nan 0.000 0.440 222 K N 0.280 120.505 120.400 -0.292 0.000 2.026 222 K HA 0.004 4.325 4.320 0.002 0.000 0.208 222 K C 2.109 178.703 176.600 -0.009 0.000 1.048 222 K CA 1.642 57.813 56.287 -0.195 0.000 0.929 222 K CB -0.922 31.393 32.500 -0.308 0.000 0.713 222 K HN 0.407 nan 8.250 nan 0.000 0.439 223 F N 1.021 120.950 119.950 -0.035 0.000 2.075 223 F HA 0.032 4.560 4.527 0.002 0.000 0.297 223 F C 3.017 178.933 175.800 0.193 0.000 1.113 223 F CA 0.616 58.661 58.000 0.076 0.000 1.218 223 F CB -1.099 37.945 39.000 0.074 0.000 0.984 223 F HN 0.285 nan 8.300 nan 0.000 0.472 224 A N -0.411 122.684 122.820 0.458 0.000 1.902 224 A HA -0.222 4.099 4.320 0.002 0.000 0.217 224 A C 2.211 179.881 177.584 0.145 0.000 1.181 224 A CA 1.887 54.145 52.037 0.370 0.000 0.623 224 A CB -1.025 18.233 19.000 0.429 0.000 0.818 224 A HN 0.371 nan 8.150 nan 0.000 0.443 225 D N 0.432 120.882 120.400 0.084 0.000 2.106 225 D HA -0.207 4.434 4.640 0.002 0.000 0.191 225 D C 2.080 178.389 176.300 0.016 0.000 0.997 225 D CA 2.170 56.185 54.000 0.024 0.000 0.834 225 D CB -0.212 40.582 40.800 -0.010 0.000 0.956 225 D HN 0.641 nan 8.370 nan 0.000 0.448 226 M N -1.434 118.189 119.600 0.037 0.000 2.619 226 M HA 0.060 4.542 4.480 0.002 0.000 0.251 226 M C 1.173 177.455 176.300 -0.031 0.000 1.106 226 M CA 0.976 56.282 55.300 0.009 0.000 1.086 226 M CB 0.158 32.780 32.600 0.036 0.000 1.465 226 M HN -0.260 nan 8.290 nan 0.000 0.506 227 T N 0.829 115.367 114.554 -0.026 0.000 3.054 227 T HA 0.158 4.509 4.350 0.002 0.000 0.255 227 T C 0.637 175.247 174.700 -0.149 0.000 1.035 227 T CA -0.062 61.969 62.100 -0.116 0.000 0.941 227 T CB -0.199 68.566 68.868 -0.170 0.000 1.026 227 T HN 0.632 nan 8.240 nan 0.000 0.533 228 N N 0.913 119.557 118.700 -0.093 0.000 2.800 228 N HA -0.149 4.592 4.740 0.002 0.000 0.250 228 N C -0.535 174.941 175.510 -0.057 0.000 1.078 228 N CA 0.087 53.088 53.050 -0.082 0.000 0.804 228 N CB -1.015 37.393 38.487 -0.132 0.000 1.135 228 N HN 0.215 nan 8.380 nan 0.000 0.565 229 V N 1.729 121.615 119.914 -0.046 0.000 2.406 229 V HA 0.213 4.334 4.120 0.002 0.000 0.272 229 V C 1.011 177.183 176.094 0.129 0.000 1.043 229 V CA -0.244 62.051 62.300 -0.008 0.000 0.915 229 V CB 1.319 33.065 31.823 -0.128 0.000 0.988 229 V HN 0.137 nan 8.190 nan 0.000 0.466 230 R N 4.895 125.480 120.500 0.141 0.000 2.340 230 R HA 0.444 4.786 4.340 0.002 0.000 0.300 230 R C -0.738 175.719 176.300 0.263 0.000 1.069 230 R CA -0.399 55.797 56.100 0.161 0.000 0.984 230 R CB 0.518 30.890 30.300 0.121 0.000 1.003 230 R HN 0.652 nan 8.270 nan 0.000 0.459 231 I N 7.493 128.166 120.570 0.172 0.000 2.307 231 I HA 0.252 4.423 4.170 0.002 0.000 0.289 231 I C -1.855 174.242 176.117 -0.033 0.000 1.021 231 I CA -2.319 59.024 61.300 0.071 0.000 1.224 231 I CB 1.625 39.592 38.000 -0.055 0.000 1.376 231 I HN 0.457 nan 8.210 nan 0.000 0.470 232 P HA 0.040 nan 4.420 nan 0.000 0.267 232 P C 0.522 177.624 177.300 -0.330 0.000 1.200 232 P CA -0.057 62.891 63.100 -0.253 0.000 0.772 232 P CB 0.929 32.292 31.700 -0.562 0.000 0.855 233 A N 3.743 126.495 122.820 -0.114 0.000 1.933 233 A HA -0.155 4.167 4.320 0.002 0.000 0.218 233 A C 1.868 179.432 177.584 -0.033 0.000 1.175 233 A CA 1.413 53.431 52.037 -0.032 0.000 0.628 233 A CB -1.465 17.574 19.000 0.065 0.000 0.814 233 A HN 0.861 nan 8.150 nan 0.000 0.444 234 W N -1.139 120.191 121.300 0.051 0.000 2.374 234 W HA -0.122 4.539 4.660 0.002 0.000 0.288 234 W C 1.855 178.388 176.519 0.023 0.000 1.218 234 W CA 1.210 58.574 57.345 0.032 0.000 1.245 234 W CB -0.909 28.576 29.460 0.043 0.000 1.126 234 W HN 0.361 nan 8.180 nan 0.000 0.545 235 M N 1.735 120.936 119.600 -0.664 0.000 2.200 235 M HA 0.002 4.484 4.480 0.002 0.000 0.265 235 M C 2.514 178.656 176.300 -0.264 0.000 1.066 235 M CA 2.192 57.176 55.300 -0.528 0.000 1.127 235 M CB -0.323 31.757 32.600 -0.866 0.000 1.379 235 M HN -0.006 nan 8.290 nan 0.000 0.420 236 A N -0.095 122.547 122.820 -0.297 0.000 2.015 236 A HA -0.184 4.138 4.320 0.002 0.000 0.219 236 A C 1.878 179.255 177.584 -0.344 0.000 1.163 236 A CA 1.420 53.190 52.037 -0.446 0.000 0.646 236 A CB -0.578 18.378 19.000 -0.073 0.000 0.806 236 A HN 0.676 nan 8.150 nan 0.000 0.448 237 Q N -1.273 118.439 119.800 -0.147 0.000 2.083 237 Q HA -0.071 4.270 4.340 0.002 0.000 0.198 237 Q C 2.057 177.999 176.000 -0.096 0.000 0.969 237 Q CA 1.192 56.950 55.803 -0.074 0.000 0.838 237 Q CB -0.214 28.537 28.738 0.021 0.000 0.900 237 Q HN 0.511 nan 8.270 nan 0.000 0.436 238 M N -0.559 118.990 119.600 -0.085 0.000 2.149 238 M HA -0.129 4.352 4.480 0.002 0.000 0.261 238 M C 1.336 177.421 176.300 -0.357 0.000 1.064 238 M CA 1.538 56.734 55.300 -0.173 0.000 1.102 238 M CB -0.509 32.002 32.600 -0.148 0.000 1.369 238 M HN 0.174 nan 8.290 nan 0.000 0.408 239 F N -0.201 119.524 119.950 -0.375 0.000 2.765 239 F HA 0.075 4.604 4.527 0.002 0.000 0.302 239 F C 0.741 176.359 175.800 -0.305 0.000 1.111 239 F CA -0.823 56.950 58.000 -0.379 0.000 1.359 239 F CB -0.370 38.252 39.000 -0.631 0.000 1.097 239 F HN 0.124 nan 8.300 nan 0.000 0.577 240 D N -0.113 120.201 120.400 -0.144 0.000 2.450 240 D HA 0.329 4.971 4.640 0.002 0.000 0.247 240 D C 1.288 177.557 176.300 -0.052 0.000 1.162 240 D CA 1.396 55.342 54.000 -0.090 0.000 0.879 240 D CB 0.551 41.302 40.800 -0.082 0.000 1.163 240 D HN 0.370 nan 8.370 nan 0.000 0.472 241 G N 2.922 111.708 108.800 -0.023 0.000 2.179 241 G HA2 -0.261 3.701 3.960 0.002 0.000 0.260 241 G HA3 -0.261 3.701 3.960 0.002 0.000 0.260 241 G C 0.831 175.726 174.900 -0.009 0.000 0.977 241 G CA 0.410 45.501 45.100 -0.015 0.000 0.641 241 G HN 0.530 nan 8.290 nan 0.000 0.533 242 L N 0.442 121.666 121.223 0.002 0.000 2.700 242 L HA 0.243 4.585 4.340 0.002 0.000 0.234 242 L C 1.821 178.720 176.870 0.049 0.000 1.156 242 L CA 0.420 55.269 54.840 0.015 0.000 0.946 242 L CB 0.053 42.111 42.059 -0.002 0.000 1.216 242 L HN 0.086 nan 8.230 nan 0.000 0.493 243 D N 0.851 121.281 120.400 0.049 0.000 2.191 243 D HA -0.239 4.402 4.640 0.002 0.000 0.195 243 D C 0.920 177.244 176.300 0.039 0.000 1.003 243 D CA 1.574 55.606 54.000 0.052 0.000 0.867 243 D CB 0.059 40.881 40.800 0.037 0.000 0.926 243 D HN 0.362 nan 8.370 nan 0.000 0.450 244 D N -0.566 119.850 120.400 0.027 0.000 2.440 244 D HA 0.009 4.651 4.640 0.002 0.000 0.216 244 D C -0.226 176.084 176.300 0.018 0.000 1.150 244 D CA 0.031 54.042 54.000 0.019 0.000 0.832 244 D CB 0.523 41.330 40.800 0.012 0.000 0.992 244 D HN 0.085 nan 8.370 nan 0.000 0.502 245 D N 0.933 121.346 120.400 0.022 0.000 2.460 245 D HA 0.317 4.958 4.640 0.002 0.000 0.268 245 D C 1.135 177.451 176.300 0.026 0.000 1.153 245 D CA -0.502 53.507 54.000 0.015 0.000 0.929 245 D CB 0.906 41.708 40.800 0.002 0.000 1.015 245 D HN -0.066 nan 8.370 nan 0.000 0.502 246 A N 2.685 125.523 122.820 0.029 0.000 1.933 246 A HA -0.195 4.127 4.320 0.002 0.000 0.218 246 A C 1.946 179.550 177.584 0.034 0.000 1.175 246 A CA 1.452 53.514 52.037 0.041 0.000 0.628 246 A CB -0.207 18.813 19.000 0.033 0.000 0.814 246 A HN 0.470 nan 8.150 nan 0.000 0.444 247 E N -0.262 119.948 120.200 0.017 0.000 2.077 247 E HA -0.120 4.231 4.350 0.002 0.000 0.193 247 E C 1.987 178.586 176.600 -0.001 0.000 0.989 247 E CA 2.036 58.441 56.400 0.008 0.000 0.800 247 E CB -0.466 29.235 29.700 0.001 0.000 0.746 247 E HN 0.538 nan 8.360 nan 0.000 0.452 248 T N 0.269 114.816 114.554 -0.012 0.000 2.904 248 T HA -0.023 4.328 4.350 0.002 0.000 0.267 248 T C 1.747 176.408 174.700 -0.066 0.000 1.059 248 T CA 1.001 63.076 62.100 -0.041 0.000 1.137 248 T CB -0.149 68.687 68.868 -0.052 0.000 0.879 248 T HN 0.165 nan 8.240 nan 0.000 0.467 249 R N 1.090 121.579 120.500 -0.018 0.000 2.096 249 R HA -0.014 4.328 4.340 0.002 0.000 0.235 249 R C 2.539 178.880 176.300 0.070 0.000 1.127 249 R CA 1.095 57.211 56.100 0.027 0.000 0.968 249 R CB -0.193 30.229 30.300 0.204 0.000 0.861 249 R HN 0.327 nan 8.270 nan 0.000 0.440 250 K N 1.206 121.644 120.400 0.064 0.000 2.026 250 K HA -0.113 4.209 4.320 0.002 0.000 0.208 250 K C 2.102 178.725 176.600 0.038 0.000 1.048 250 K CA 1.126 57.454 56.287 0.068 0.000 0.929 250 K CB -0.017 32.511 32.500 0.047 0.000 0.713 250 K HN 0.102 nan 8.250 nan 0.000 0.439 251 L N 0.446 121.668 121.223 -0.001 0.000 2.027 251 L HA -0.177 4.164 4.340 0.002 0.000 0.206 251 L C 2.422 179.271 176.870 -0.035 0.000 1.074 251 L CA 0.872 55.703 54.840 -0.014 0.000 0.745 251 L CB -0.468 41.575 42.059 -0.026 0.000 0.898 251 L HN 0.026 nan 8.230 nan 0.000 0.433 252 V N 0.353 120.202 119.914 -0.108 0.000 2.261 252 V HA -0.216 3.905 4.120 0.002 0.000 0.246 252 V C 2.659 178.694 176.094 -0.099 0.000 1.047 252 V CA 2.103 64.289 62.300 -0.190 0.000 1.015 252 V CB -1.367 30.177 31.823 -0.463 0.000 0.642 252 V HN 0.571 nan 8.190 nan 0.000 0.446 253 G N -0.492 108.299 108.800 -0.015 0.000 2.442 253 G HA2 -0.220 3.742 3.960 0.002 0.000 0.219 253 G HA3 -0.220 3.742 3.960 0.002 0.000 0.219 253 G C 1.749 176.756 174.900 0.178 0.000 1.141 253 G CA 1.110 46.359 45.100 0.249 0.000 0.763 253 G HN 0.622 nan 8.290 nan 0.000 0.554 254 A N 0.877 123.765 122.820 0.112 0.000 1.930 254 A HA -0.098 4.223 4.320 0.002 0.000 0.217 254 A C 2.162 179.798 177.584 0.087 0.000 1.175 254 A CA 1.801 53.895 52.037 0.095 0.000 0.627 254 A CB -0.637 18.402 19.000 0.064 0.000 0.815 254 A HN 0.501 nan 8.150 nan 0.000 0.443 255 N N 0.061 118.801 118.700 0.066 0.000 2.084 255 N HA -0.155 4.587 4.740 0.002 0.000 0.190 255 N C 1.823 177.394 175.510 0.101 0.000 1.030 255 N CA 1.734 54.820 53.050 0.060 0.000 0.849 255 N CB -0.215 38.290 38.487 0.029 0.000 1.012 255 N HN 0.520 nan 8.380 nan 0.000 0.423 256 I N 1.326 121.986 120.570 0.149 0.000 2.163 256 I HA -0.258 3.914 4.170 0.002 0.000 0.243 256 I C 2.641 178.889 176.117 0.218 0.000 1.085 256 I CA 1.274 62.716 61.300 0.237 0.000 1.347 256 I CB -0.429 37.766 38.000 0.325 0.000 1.044 256 I HN 0.207 nan 8.210 nan 0.000 0.408 257 A N 0.615 123.549 122.820 0.191 0.000 1.877 257 A HA -0.230 4.092 4.320 0.002 0.000 0.216 257 A C 2.351 180.001 177.584 0.110 0.000 1.186 257 A CA 1.732 53.865 52.037 0.160 0.000 0.620 257 A CB -0.641 18.460 19.000 0.168 0.000 0.822 257 A HN 0.347 nan 8.150 nan 0.000 0.443 258 M N -0.654 119.001 119.600 0.091 0.000 2.149 258 M HA -0.176 4.306 4.480 0.002 0.000 0.261 258 M C 1.473 177.801 176.300 0.046 0.000 1.064 258 M CA 1.736 57.066 55.300 0.050 0.000 1.102 258 M CB -0.509 32.117 32.600 0.042 0.000 1.369 258 M HN 0.308 nan 8.290 nan 0.000 0.408 259 D N 0.037 120.481 120.400 0.072 0.000 2.123 259 D HA -0.119 4.523 4.640 0.002 0.000 0.200 259 D C 1.850 178.205 176.300 0.092 0.000 0.976 259 D CA 1.083 55.125 54.000 0.070 0.000 0.831 259 D CB -0.191 40.651 40.800 0.069 0.000 0.974 259 D HN 0.295 nan 8.370 nan 0.000 0.469 260 M N 0.106 119.783 119.600 0.129 0.000 2.080 260 M HA -0.166 4.315 4.480 0.002 0.000 0.260 260 M C 1.971 178.348 176.300 0.128 0.000 1.068 260 M CA 1.195 56.589 55.300 0.157 0.000 1.109 260 M CB -0.037 32.663 32.600 0.168 0.000 1.342 260 M HN -0.120 nan 8.290 nan 0.000 0.405 261 V N 1.178 121.128 119.914 0.060 0.000 2.407 261 V HA -0.288 3.834 4.120 0.002 0.000 0.248 261 V C 2.921 179.023 176.094 0.013 0.000 1.055 261 V CA 2.471 64.755 62.300 -0.028 0.000 1.049 261 V CB -0.988 30.701 31.823 -0.224 0.000 0.662 261 V HN 0.677 nan 8.190 nan 0.000 0.455 262 K N -0.128 120.285 120.400 0.022 0.000 2.026 262 K HA -0.145 4.177 4.320 0.002 0.000 0.208 262 K C 1.875 178.523 176.600 0.081 0.000 1.048 262 K CA 1.946 58.255 56.287 0.036 0.000 0.929 262 K CB -0.834 31.682 32.500 0.026 0.000 0.713 262 K HN 0.568 nan 8.250 nan 0.000 0.439 263 I N 0.674 121.302 120.570 0.097 0.000 2.127 263 I HA -0.271 3.901 4.170 0.002 0.000 0.241 263 I C 2.605 178.808 176.117 0.142 0.000 1.075 263 I CA 1.381 62.748 61.300 0.112 0.000 1.334 263 I CB -0.348 37.727 38.000 0.125 0.000 1.040 263 I HN 0.205 nan 8.210 nan 0.000 0.405 264 L N 0.117 121.451 121.223 0.185 0.000 2.043 264 L HA -0.246 4.095 4.340 0.002 0.000 0.212 264 L C 2.691 179.685 176.870 0.207 0.000 1.075 264 L CA 1.441 56.402 54.840 0.201 0.000 0.752 264 L CB -0.640 41.573 42.059 0.258 0.000 0.891 264 L HN 0.228 nan 8.230 nan 0.000 0.432 265 S N -0.681 115.178 115.700 0.264 0.000 2.368 265 S HA -0.199 4.272 4.470 0.002 0.000 0.224 265 S C 2.024 176.701 174.600 0.129 0.000 1.029 265 S CA 1.160 59.498 58.200 0.229 0.000 0.988 265 S CB -0.329 62.989 63.200 0.196 0.000 0.838 265 S HN 0.362 nan 8.310 nan 0.000 0.462 266 R N 1.326 121.890 120.500 0.106 0.000 2.152 266 R HA -0.050 4.291 4.340 0.002 0.000 0.232 266 R C 1.031 177.376 176.300 0.075 0.000 1.117 266 R CA 1.094 57.240 56.100 0.076 0.000 0.981 266 R CB -0.023 30.317 30.300 0.066 0.000 0.870 266 R HN 0.202 nan 8.270 nan 0.000 0.451 267 E N -0.747 119.509 120.200 0.094 0.000 2.476 267 E HA 0.065 4.417 4.350 0.002 0.000 0.191 267 E C 0.773 177.422 176.600 0.081 0.000 1.064 267 E CA 0.695 57.149 56.400 0.090 0.000 0.866 267 E CB 0.908 30.680 29.700 0.120 0.000 0.952 267 E HN 0.631 nan 8.360 nan 0.000 0.492 268 G N 0.448 109.291 108.800 0.071 0.000 2.176 268 G HA2 -0.268 3.694 3.960 0.002 0.000 0.232 268 G HA3 -0.268 3.694 3.960 0.002 0.000 0.232 268 G C 0.437 175.355 174.900 0.029 0.000 0.986 268 G CA 0.175 45.306 45.100 0.050 0.000 0.643 268 G HN 0.167 nan 8.290 nan 0.000 0.522 269 V N 1.741 121.664 119.914 0.015 0.000 2.521 269 V HA 0.370 4.492 4.120 0.002 0.000 0.286 269 V C 1.106 177.117 176.094 -0.138 0.000 1.034 269 V CA 0.413 62.630 62.300 -0.137 0.000 1.045 269 V CB 1.468 33.081 31.823 -0.351 0.000 0.974 269 V HN 0.224 nan 8.190 nan 0.000 0.480 270 K N 2.393 122.697 120.400 -0.160 0.000 2.402 270 K HA 0.315 4.636 4.320 0.002 0.000 0.204 270 K C -0.343 176.207 176.600 -0.083 0.000 1.056 270 K CA 0.003 56.265 56.287 -0.043 0.000 1.069 270 K CB 0.782 33.280 32.500 -0.002 0.000 0.888 270 K HN 0.670 nan 8.250 nan 0.000 0.546 271 D N 0.098 120.300 120.400 -0.331 0.000 2.896 271 D HA 0.352 4.994 4.640 0.002 0.000 0.241 271 D C -0.915 175.044 176.300 -0.568 0.000 1.188 271 D CA -0.382 53.473 54.000 -0.242 0.000 0.879 271 D CB 1.603 42.325 40.800 -0.129 0.000 1.553 271 D HN -0.207 nan 8.370 nan 0.000 0.515 272 F N 0.634 120.496 119.950 -0.147 0.000 2.576 272 F HA 0.275 4.804 4.527 0.002 0.000 0.313 272 F C 0.145 175.726 175.800 -0.364 0.000 1.078 272 F CA -0.784 57.029 58.000 -0.312 0.000 0.921 272 F CB 2.348 41.102 39.000 -0.409 0.000 1.232 272 F HN 0.249 nan 8.300 nan 0.000 0.459 273 H N 3.289 122.092 119.070 -0.444 0.000 2.800 273 H HA 0.393 4.951 4.556 0.002 0.000 0.322 273 H C -1.717 173.220 175.328 -0.652 0.000 0.979 273 H CA -0.642 55.123 56.048 -0.473 0.000 1.277 273 H CB 0.888 30.435 29.762 -0.358 0.000 1.484 273 H HN 0.464 nan 8.280 nan 0.000 0.512 274 F N 4.226 123.751 119.950 -0.707 0.000 2.408 274 F HA 0.178 4.706 4.527 0.003 0.000 0.344 274 F C -0.326 175.140 175.800 -0.558 0.000 1.112 274 F CA -0.661 57.051 58.000 -0.480 0.000 1.096 274 F CB 0.656 39.597 39.000 -0.099 0.000 1.129 274 F HN 0.487 nan 8.300 nan 0.000 0.486 275 Y N 1.610 121.892 120.300 -0.029 0.000 2.691 275 Y HA 0.135 4.687 4.550 0.002 0.000 0.338 275 Y C 1.721 177.622 175.900 0.001 0.000 1.148 275 Y CA -0.945 57.127 58.100 -0.047 0.000 1.430 275 Y CB -0.034 38.413 38.460 -0.021 0.000 1.303 275 Y HN 0.705 nan 8.280 nan 0.000 0.499 276 T N -1.895 112.695 114.554 0.059 0.000 2.915 276 T HA -0.143 4.209 4.350 0.002 0.000 0.269 276 T C 1.191 175.955 174.700 0.107 0.000 1.071 276 T CA 0.688 62.806 62.100 0.030 0.000 1.132 276 T CB -0.311 68.469 68.868 -0.147 0.000 0.878 276 T HN 0.686 nan 8.240 nan 0.000 0.479 277 L N 0.402 121.733 121.223 0.181 0.000 4.001 277 L HA -0.287 4.054 4.340 0.002 0.000 0.413 277 L C 0.391 177.458 176.870 0.329 0.000 1.185 277 L CA 0.502 55.548 54.840 0.343 0.000 0.963 277 L CB -2.510 39.708 42.059 0.266 0.000 1.976 277 L HN 0.453 nan 8.230 nan 0.000 0.939 278 N N -1.543 117.247 118.700 0.150 0.000 2.909 278 N HA -0.147 4.595 4.740 0.002 0.000 0.242 278 N C 0.026 175.563 175.510 0.046 0.000 0.975 278 N CA 1.358 54.433 53.050 0.042 0.000 0.921 278 N CB -0.411 37.885 38.487 -0.319 0.000 1.112 278 N HN 0.409 nan 8.380 nan 0.000 0.581 279 R N 0.164 120.705 120.500 0.068 0.000 2.338 279 R HA 0.687 5.028 4.340 0.002 0.000 0.317 279 R C 1.067 177.367 176.300 0.000 0.000 0.968 279 R CA 0.171 56.291 56.100 0.033 0.000 0.849 279 R CB 1.129 31.461 30.300 0.053 0.000 1.128 279 R HN 0.132 nan 8.270 nan 0.000 0.448 280 A N 2.117 124.915 122.820 -0.037 0.000 1.956 280 A HA -0.068 4.253 4.320 0.002 0.000 0.212 280 A C 1.831 179.375 177.584 -0.067 0.000 1.188 280 A CA 0.632 52.616 52.037 -0.089 0.000 0.675 280 A CB -0.098 18.828 19.000 -0.123 0.000 0.845 280 A HN 0.663 nan 8.150 nan 0.000 0.455 281 E N 0.654 120.824 120.200 -0.050 0.000 2.055 281 E HA -0.270 4.081 4.350 0.002 0.000 0.209 281 E C 1.941 178.555 176.600 0.022 0.000 1.036 281 E CA 2.431 58.817 56.400 -0.023 0.000 0.849 281 E CB -0.476 29.210 29.700 -0.022 0.000 0.767 281 E HN 0.597 nan 8.360 nan 0.000 0.461 282 M N -0.388 119.225 119.600 0.022 0.000 2.065 282 M HA -0.185 4.296 4.480 0.002 0.000 0.259 282 M C 2.487 178.784 176.300 -0.004 0.000 1.069 282 M CA 1.951 57.272 55.300 0.036 0.000 1.110 282 M CB -0.392 32.248 32.600 0.068 0.000 1.328 282 M HN 0.029 nan 8.290 nan 0.000 0.405 283 S N -0.556 115.108 115.700 -0.061 0.000 2.383 283 S HA -0.190 4.282 4.470 0.002 0.000 0.229 283 S C 1.708 176.128 174.600 -0.300 0.000 1.030 283 S CA 1.258 59.302 58.200 -0.261 0.000 1.002 283 S CB -0.516 62.522 63.200 -0.270 0.000 0.829 283 S HN 0.435 nan 8.310 nan 0.000 0.467 284 Y N 2.163 122.303 120.300 -0.266 0.000 2.145 284 Y HA -0.149 4.403 4.550 0.002 0.000 0.286 284 Y C 2.433 178.269 175.900 -0.106 0.000 1.145 284 Y CA 1.159 59.142 58.100 -0.196 0.000 1.148 284 Y CB -0.677 37.681 38.460 -0.170 0.000 0.981 284 Y HN 0.226 nan 8.280 nan 0.000 0.507 285 A N 0.294 123.158 122.820 0.074 0.000 1.877 285 A HA -0.180 4.142 4.320 0.002 0.000 0.216 285 A C 2.233 179.810 177.584 -0.012 0.000 1.186 285 A CA 2.017 54.084 52.037 0.051 0.000 0.620 285 A CB -1.149 17.890 19.000 0.065 0.000 0.822 285 A HN 0.569 nan 8.150 nan 0.000 0.443 286 I N -0.790 119.745 120.570 -0.058 0.000 2.226 286 I HA -0.313 3.858 4.170 0.002 0.000 0.245 286 I C 2.497 178.537 176.117 -0.129 0.000 1.100 286 I CA 1.024 62.290 61.300 -0.057 0.000 1.374 286 I CB -0.480 37.531 38.000 0.018 0.000 1.057 286 I HN 0.375 nan 8.210 nan 0.000 0.413 287 C N -0.176 118.974 119.300 -0.251 0.000 2.429 287 C HA -0.207 4.254 4.460 0.002 0.000 0.277 287 C C 2.834 177.711 174.990 -0.189 0.000 1.262 287 C CA 1.235 60.110 59.018 -0.238 0.000 1.733 287 C CB -1.250 26.326 27.740 -0.274 0.000 2.010 287 C HN 0.547 nan 8.230 nan 0.000 0.483 288 H N 1.323 120.221 119.070 -0.287 0.000 2.319 288 H HA -0.151 4.407 4.556 0.002 0.000 0.299 288 H C 2.356 177.608 175.328 -0.126 0.000 1.092 288 H CA 2.604 58.518 56.048 -0.224 0.000 1.302 288 H CB -0.287 29.348 29.762 -0.211 0.000 1.373 288 H HN 0.549 nan 8.280 nan 0.000 0.497 289 T N -1.741 112.757 114.554 -0.093 0.000 3.007 289 T HA -0.102 4.250 4.350 0.002 0.000 0.270 289 T C 1.866 176.484 174.700 -0.137 0.000 1.107 289 T CA 0.977 63.014 62.100 -0.104 0.000 1.118 289 T CB -0.344 68.509 68.868 -0.024 0.000 0.889 289 T HN 0.181 nan 8.240 nan 0.000 0.506 290 L N 1.060 122.190 121.223 -0.155 0.000 2.418 290 L HA 0.428 4.769 4.340 0.002 0.000 0.218 290 L C 2.050 178.842 176.870 -0.130 0.000 1.125 290 L CA 1.153 55.903 54.840 -0.150 0.000 0.835 290 L CB -0.727 41.219 42.059 -0.189 0.000 0.953 290 L HN 0.659 nan 8.230 nan 0.000 0.454 291 G N -1.362 107.325 108.800 -0.188 0.000 2.195 291 G HA2 -0.222 3.739 3.960 0.002 0.000 0.224 291 G HA3 -0.222 3.739 3.960 0.002 0.000 0.224 291 G C 0.368 175.180 174.900 -0.147 0.000 0.990 291 G CA 0.144 45.137 45.100 -0.177 0.000 0.639 291 G HN 0.273 nan 8.290 nan 0.000 0.514 292 V N 1.650 121.486 119.914 -0.130 0.000 2.356 292 V HA 0.799 4.921 4.120 0.002 0.000 0.258 292 V C 0.506 176.534 176.094 -0.111 0.000 1.065 292 V CA 1.121 63.370 62.300 -0.086 0.000 0.935 292 V CB -0.072 31.723 31.823 -0.047 0.000 1.061 292 V HN 1.227 nan 8.190 nan 0.000 0.484 293 R N 6.821 127.281 120.500 -0.066 0.000 2.867 293 R HA 0.881 5.222 4.340 0.002 0.000 0.268 293 R C -2.830 173.484 176.300 0.024 0.000 1.014 293 R CA -1.139 54.949 56.100 -0.020 0.000 0.946 293 R CB 0.436 30.765 30.300 0.048 0.000 1.208 293 R HN 0.673 nan 8.270 nan 0.000 0.477 294 P HA 0.391 nan 4.420 nan 0.000 0.272 294 P C -0.239 177.098 177.300 0.062 0.000 1.254 294 P CA 0.158 63.306 63.100 0.080 0.000 0.795 294 P CB 0.660 32.430 31.700 0.117 0.000 1.022 295 A N 0.000 122.854 122.820 0.057 0.000 2.254 295 A HA 0.000 4.321 4.320 0.002 0.000 0.244 295 A CA 0.000 52.064 52.037 0.045 0.000 0.836 295 A CB 0.000 19.001 19.000 0.002 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486