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 1ki3_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSSXAPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.231 176.300 -0.114 0.000 1.140 46 M CA 0.000 55.218 55.300 -0.136 0.000 0.988 46 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 47 P HA 0.566 nan 4.420 nan 0.000 0.272 47 P C -0.136 177.233 177.300 0.115 0.000 1.240 47 P CA 0.424 63.543 63.100 0.032 0.000 0.791 47 P CB 0.508 32.220 31.700 0.020 0.000 0.978 48 T N -1.240 113.394 114.554 0.133 0.000 2.927 48 T HA 0.631 4.981 4.350 0.000 0.000 0.281 48 T C -0.293 174.456 174.700 0.082 0.000 0.998 48 T CA -0.750 61.440 62.100 0.150 0.000 1.019 48 T CB 1.075 70.021 68.868 0.130 0.000 1.061 48 T HN 0.345 nan 8.240 nan 0.000 0.518 49 L N 0.704 121.970 121.223 0.071 0.000 2.393 49 L HA 0.729 5.070 4.340 0.000 0.000 0.260 49 L C -1.714 175.184 176.870 0.048 0.000 1.002 49 L CA -1.164 53.710 54.840 0.057 0.000 0.818 49 L CB 2.139 44.245 42.059 0.077 0.000 1.369 49 L HN 0.759 nan 8.230 nan 0.000 0.412 50 L N 4.484 125.731 121.223 0.039 0.000 2.406 50 L HA 0.574 4.915 4.340 0.000 0.000 0.270 50 L C -1.141 175.761 176.870 0.052 0.000 0.982 50 L CA -0.361 54.498 54.840 0.031 0.000 0.843 50 L CB 1.394 43.452 42.059 -0.002 0.000 1.225 50 L HN 0.780 nan 8.230 nan 0.000 0.412 51 R N 3.712 124.269 120.500 0.095 0.000 2.393 51 R HA 0.747 5.088 4.340 0.000 0.000 0.310 51 R C -1.063 175.279 176.300 0.071 0.000 0.968 51 R CA -0.631 55.543 56.100 0.124 0.000 0.867 51 R CB 2.415 32.826 30.300 0.186 0.000 1.124 51 R HN 0.399 nan 8.270 nan 0.000 0.450 52 V N 3.632 123.551 119.914 0.009 0.000 2.588 52 V HA 0.340 4.460 4.120 0.000 0.000 0.304 52 V C -1.250 174.825 176.094 -0.032 0.000 1.042 52 V CA -0.968 61.358 62.300 0.045 0.000 0.877 52 V CB 1.683 33.525 31.823 0.031 0.000 0.996 52 V HN 0.634 nan 8.190 nan 0.000 0.425 53 Y N 4.127 124.564 120.300 0.228 0.000 2.478 53 Y HA 0.508 5.058 4.550 0.000 0.000 0.329 53 Y C 0.190 176.212 175.900 0.204 0.000 0.967 53 Y CA -1.096 57.143 58.100 0.232 0.000 1.255 53 Y CB 1.106 39.671 38.460 0.176 0.000 1.103 53 Y HN 0.392 nan 8.280 nan 0.000 0.497 54 I N 3.923 124.661 120.570 0.281 0.000 2.389 54 I HA 0.047 4.217 4.170 0.000 0.000 0.295 54 I C 0.510 176.775 176.117 0.247 0.000 1.117 54 I CA 0.138 61.586 61.300 0.245 0.000 1.317 54 I CB -0.528 37.611 38.000 0.233 0.000 1.431 54 I HN 0.692 nan 8.210 nan 0.000 0.521 55 D N 3.527 124.058 120.400 0.218 0.000 2.607 55 D HA 0.745 5.385 4.640 0.000 0.000 0.253 55 D C 0.237 176.532 176.300 -0.007 0.000 1.171 55 D CA 0.211 54.304 54.000 0.155 0.000 1.084 55 D CB 2.721 43.648 40.800 0.212 0.000 1.203 55 D HN 0.597 nan 8.370 nan 0.000 0.629 56 G N 0.021 108.598 108.800 -0.371 0.000 2.462 56 G HA2 -0.063 3.897 3.960 0.000 0.000 0.685 56 G HA3 -0.063 3.897 3.960 0.000 0.000 0.685 56 G C -3.022 171.326 174.900 -0.920 0.000 1.295 56 G CA -1.014 43.613 45.100 -0.788 0.000 0.941 56 G HN 0.297 nan 8.290 nan 0.000 0.554 57 P HA 0.281 nan 4.420 nan 0.000 0.275 57 P C 0.071 177.456 177.300 0.141 0.000 1.228 57 P CA -0.305 62.735 63.100 -0.101 0.000 0.786 57 P CB 0.357 32.075 31.700 0.030 0.000 0.927 58 H N 0.575 119.777 119.070 0.219 0.000 2.671 58 H HA 0.288 4.844 4.556 0.000 0.000 0.372 58 H C 1.074 176.558 175.328 0.260 0.000 1.227 58 H CA -0.097 56.078 56.048 0.211 0.000 1.426 58 H CB -0.566 29.346 29.762 0.251 0.000 1.480 58 H HN 0.780 nan 8.280 nan 0.000 0.611 59 G N 0.898 109.781 108.800 0.138 0.000 2.160 59 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 59 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 59 G C 0.594 175.592 174.900 0.163 0.000 1.022 59 G CA 0.511 45.633 45.100 0.037 0.000 0.741 59 G HN 0.601 nan 8.290 nan 0.000 0.508 60 M N -1.380 118.207 119.600 -0.021 0.000 2.638 60 M HA 0.350 4.830 4.480 0.000 0.000 0.256 60 M C 1.865 177.865 176.300 -0.500 0.000 1.282 60 M CA 1.379 56.499 55.300 -0.301 0.000 1.155 60 M CB 0.903 33.116 32.600 -0.644 0.000 1.345 60 M HN 1.138 nan 8.290 nan 0.000 0.523 61 G N 0.914 109.458 108.800 -0.427 0.000 2.198 61 G HA2 -0.157 3.803 3.960 0.000 0.000 0.156 61 G HA3 -0.157 3.803 3.960 0.000 0.000 0.156 61 G C 0.699 175.513 174.900 -0.144 0.000 1.012 61 G CA 0.105 45.045 45.100 -0.266 0.000 0.692 61 G HN 0.315 nan 8.290 nan 0.000 0.492 62 K N 0.625 120.901 120.400 -0.206 0.000 1.987 62 K HA -0.149 4.171 4.320 0.000 0.000 0.216 62 K C 2.888 179.575 176.600 0.145 0.000 1.051 62 K CA 2.491 58.864 56.287 0.143 0.000 0.942 62 K CB -0.761 31.833 32.500 0.157 0.000 0.722 62 K HN 0.553 nan 8.250 nan 0.000 0.444 63 T N -0.439 114.190 114.554 0.125 0.000 2.624 63 T HA -0.256 4.094 4.350 0.000 0.000 0.268 63 T C 2.171 176.911 174.700 0.067 0.000 1.041 63 T CA 2.299 64.485 62.100 0.143 0.000 1.159 63 T CB -1.162 67.798 68.868 0.154 0.000 0.863 63 T HN 0.148 nan 8.240 nan 0.000 0.434 64 T N 2.041 116.628 114.554 0.054 0.000 2.684 64 T HA -0.118 4.232 4.350 0.000 0.000 0.267 64 T C 2.437 177.152 174.700 0.024 0.000 1.036 64 T CA 2.408 64.528 62.100 0.033 0.000 1.148 64 T CB -0.978 67.912 68.868 0.036 0.000 0.863 64 T HN 0.873 nan 8.240 nan 0.000 0.436 65 T N -0.681 113.918 114.554 0.074 0.000 2.904 65 T HA -0.074 4.276 4.350 0.000 0.000 0.267 65 T C 2.135 176.828 174.700 -0.011 0.000 1.059 65 T CA 1.814 63.955 62.100 0.067 0.000 1.137 65 T CB -0.750 68.220 68.868 0.170 0.000 0.879 65 T HN 0.337 nan 8.240 nan 0.000 0.467 66 T N 1.288 115.821 114.554 -0.035 0.000 2.777 66 T HA -0.113 4.237 4.350 0.000 0.000 0.266 66 T C 2.131 176.590 174.700 -0.401 0.000 1.040 66 T CA 1.640 63.639 62.100 -0.169 0.000 1.141 66 T CB -0.465 68.351 68.868 -0.087 0.000 0.868 66 T HN 0.614 nan 8.240 nan 0.000 0.444 67 Q N 0.305 119.846 119.800 -0.433 0.000 2.124 67 Q HA 0.014 4.355 4.340 0.000 0.000 0.202 67 Q C 2.448 178.315 176.000 -0.222 0.000 0.977 67 Q CA 1.284 56.836 55.803 -0.418 0.000 0.850 67 Q CB -0.340 28.262 28.738 -0.227 0.000 0.901 67 Q HN 0.450 nan 8.270 nan 0.000 0.429 68 L N 0.429 121.566 121.223 -0.142 0.000 2.043 68 L HA -0.248 4.092 4.340 0.000 0.000 0.212 68 L C 2.223 179.040 176.870 -0.088 0.000 1.075 68 L CA 1.124 55.912 54.840 -0.087 0.000 0.752 68 L CB -0.252 41.775 42.059 -0.053 0.000 0.891 68 L HN 0.324 nan 8.230 nan 0.000 0.432 69 L N -1.230 119.930 121.223 -0.106 0.000 2.046 69 L HA -0.212 4.128 4.340 0.000 0.000 0.208 69 L C 2.319 179.136 176.870 -0.089 0.000 1.077 69 L CA 0.971 55.758 54.840 -0.088 0.000 0.747 69 L CB -0.460 41.544 42.059 -0.092 0.000 0.896 69 L HN 0.132 nan 8.230 nan 0.000 0.432 70 V N -0.746 119.093 119.914 -0.126 0.000 2.809 70 V HA -0.008 4.112 4.120 0.000 0.000 0.256 70 V C 1.139 177.190 176.094 -0.071 0.000 1.080 70 V CA 1.137 63.376 62.300 -0.100 0.000 1.102 70 V CB -0.689 31.052 31.823 -0.136 0.000 0.705 70 V HN 0.417 nan 8.190 nan 0.000 0.475 71 A N -0.096 122.680 122.820 -0.074 0.000 3.258 71 A HA 0.799 5.119 4.320 0.000 0.000 0.318 71 A C -0.505 177.055 177.584 -0.040 0.000 0.990 71 A CA 0.558 52.566 52.037 -0.049 0.000 0.885 71 A CB 0.424 19.398 19.000 -0.044 0.000 1.090 71 A HN 0.940 nan 8.150 nan 0.000 0.479 78 I N 2.382 122.934 120.570 -0.031 0.000 2.355 78 I HA 0.428 4.598 4.170 0.000 0.000 0.288 78 I C -0.332 175.764 176.117 -0.035 0.000 0.999 78 I CA -0.806 60.472 61.300 -0.036 0.000 1.163 78 I CB 2.140 40.118 38.000 -0.037 0.000 1.316 78 I HN -0.094 nan 8.210 nan 0.000 0.454 79 V N 6.664 126.546 119.914 -0.053 0.000 3.193 79 V HA 0.413 4.533 4.120 0.000 0.000 0.320 79 V C -1.189 174.892 176.094 -0.022 0.000 1.112 79 V CA -0.788 61.480 62.300 -0.053 0.000 1.026 79 V CB 2.294 34.053 31.823 -0.107 0.000 1.128 79 V HN 0.531 nan 8.190 nan 0.000 0.452 80 Y N 0.704 120.891 120.300 -0.188 0.000 2.332 80 Y HA 0.620 5.170 4.550 0.000 0.000 0.325 80 Y C -0.837 174.916 175.900 -0.244 0.000 1.054 80 Y CA -1.151 56.827 58.100 -0.203 0.000 1.119 80 Y CB 1.778 40.171 38.460 -0.112 0.000 1.168 80 Y HN 0.293 nan 8.280 nan 0.000 0.439 81 V N 9.251 128.700 119.914 -0.776 0.000 2.288 81 V HA 0.362 4.482 4.120 0.000 0.000 0.266 81 V C -1.956 173.551 176.094 -0.978 0.000 1.048 81 V CA -1.628 60.160 62.300 -0.853 0.000 0.842 81 V CB 0.115 31.357 31.823 -0.968 0.000 1.064 81 V HN 0.653 nan 8.190 nan 0.000 0.472 82 P HA 0.071 nan 4.420 nan 0.000 0.285 82 P C -0.159 177.038 177.300 -0.172 0.000 1.282 82 P CA -0.239 62.487 63.100 -0.624 0.000 0.778 82 P CB 0.938 32.468 31.700 -0.283 0.000 1.222 83 E N 0.211 120.390 120.200 -0.034 0.000 2.259 83 E HA 0.146 4.496 4.350 0.000 0.000 0.281 83 E C -1.864 174.580 176.600 -0.261 0.000 1.037 83 E CA -1.591 54.769 56.400 -0.067 0.000 0.854 83 E CB -0.118 29.585 29.700 0.004 0.000 1.051 83 E HN 0.264 nan 8.360 nan 0.000 0.409 84 P HA -0.008 nan 4.420 nan 0.000 0.238 84 P C 0.600 177.313 177.300 -0.979 0.000 1.714 84 P CA 0.156 62.841 63.100 -0.691 0.000 0.908 84 P CB -0.190 31.051 31.700 -0.766 0.000 1.893 85 M N 0.288 119.517 119.600 -0.617 0.000 2.144 85 M HA -0.157 4.323 4.480 0.000 0.000 0.260 85 M C 1.571 177.779 176.300 -0.154 0.000 1.067 85 M CA 2.123 57.239 55.300 -0.307 0.000 1.095 85 M CB -1.266 31.302 32.600 -0.054 0.000 1.365 85 M HN -0.066 nan 8.290 nan 0.000 0.406 86 T N -0.971 113.483 114.554 -0.166 0.000 2.962 86 T HA -0.157 4.193 4.350 0.000 0.000 0.270 86 T C 1.372 176.003 174.700 -0.115 0.000 1.088 86 T CA 1.334 63.369 62.100 -0.107 0.000 1.127 86 T CB -0.462 68.342 68.868 -0.108 0.000 0.883 86 T HN 0.522 nan 8.240 nan 0.000 0.493 87 Y N 0.109 120.243 120.300 -0.277 0.000 2.243 87 Y HA -0.035 4.515 4.550 0.000 0.000 0.293 87 Y C 1.849 177.751 175.900 0.004 0.000 1.124 87 Y CA 0.879 58.852 58.100 -0.211 0.000 1.159 87 Y CB -0.110 38.138 38.460 -0.354 0.000 1.008 87 Y HN 0.200 nan 8.280 nan 0.000 0.527 88 W N 0.516 121.856 121.300 0.066 0.000 2.436 88 W HA -0.047 4.613 4.660 0.000 0.000 0.284 88 W C 2.206 178.700 176.519 -0.042 0.000 1.225 88 W CA 0.752 58.111 57.345 0.024 0.000 1.271 88 W CB -0.772 28.714 29.460 0.043 0.000 1.114 88 W HN 0.079 nan 8.180 nan 0.000 0.559 89 R N -0.621 119.981 120.500 0.169 0.000 2.066 89 R HA 0.030 4.370 4.340 0.000 0.000 0.224 89 R C 1.818 178.114 176.300 -0.007 0.000 1.122 89 R CA 1.232 57.376 56.100 0.073 0.000 0.974 89 R CB -0.604 29.731 30.300 0.057 0.000 0.871 89 R HN 0.120 nan 8.270 nan 0.000 0.435 90 V N 0.481 120.357 119.914 -0.063 0.000 3.240 90 V HA -0.003 4.118 4.120 0.000 0.000 0.218 90 V C 2.284 178.264 176.094 -0.190 0.000 1.190 90 V CA 0.236 62.474 62.300 -0.103 0.000 1.280 90 V CB -0.641 31.131 31.823 -0.086 0.000 1.244 90 V HN 0.036 nan 8.190 nan 0.000 0.512 91 L N 1.223 122.279 121.223 -0.277 0.000 1.997 91 L HA -0.138 4.202 4.340 0.000 0.000 0.216 91 L C 2.514 179.026 176.870 -0.597 0.000 1.074 91 L CA 2.342 56.944 54.840 -0.395 0.000 0.763 91 L CB -1.300 40.544 42.059 -0.359 0.000 0.890 91 L HN 0.546 nan 8.230 nan 0.000 0.434 92 G N -1.250 106.887 108.800 -1.105 0.000 2.396 92 G HA2 0.350 4.311 3.960 0.000 0.000 0.214 92 G HA3 0.350 4.311 3.960 0.000 0.000 0.214 92 G C 0.468 175.202 174.900 -0.277 0.000 1.166 92 G CA 0.744 45.344 45.100 -0.834 0.000 0.793 92 G HN 0.559 nan 8.290 nan 0.000 0.533 93 A N -1.362 121.329 122.820 -0.214 0.000 2.483 93 A HA 0.679 4.999 4.320 0.000 0.000 0.306 93 A C -0.886 176.658 177.584 -0.067 0.000 1.137 93 A CA 0.010 51.994 52.037 -0.088 0.000 0.626 93 A CB 0.330 19.313 19.000 -0.028 0.000 1.352 93 A HN 0.452 nan 8.150 nan 0.000 0.508 94 S N 0.626 116.308 115.700 -0.030 0.000 2.438 94 S HA 0.469 4.939 4.470 0.000 0.000 0.293 94 S C -0.140 174.466 174.600 0.009 0.000 1.141 94 S CA -0.017 58.173 58.200 -0.015 0.000 1.080 94 S CB 0.021 63.213 63.200 -0.014 0.000 0.978 94 S HN 0.624 nan 8.310 nan 0.000 0.479 95 E N 2.635 122.850 120.200 0.025 0.000 2.325 95 E HA -0.202 4.148 4.350 0.000 0.000 0.232 95 E C 1.154 177.785 176.600 0.051 0.000 1.276 95 E CA 1.078 57.507 56.400 0.048 0.000 0.717 95 E CB -2.377 27.342 29.700 0.032 0.000 1.192 95 E HN 0.860 nan 8.360 nan 0.000 0.380 96 T N 0.054 114.639 114.554 0.052 0.000 2.635 96 T HA -0.269 4.081 4.350 0.000 0.000 0.265 96 T C 1.962 176.659 174.700 -0.004 0.000 1.058 96 T CA 1.952 64.061 62.100 0.014 0.000 1.162 96 T CB -0.224 68.643 68.868 -0.002 0.000 0.859 96 T HN 0.385 nan 8.240 nan 0.000 0.449 97 I N 1.469 122.046 120.570 0.012 0.000 2.118 97 I HA -0.254 3.916 4.170 0.000 0.000 0.241 97 I C 3.014 179.222 176.117 0.151 0.000 1.070 97 I CA 1.447 62.779 61.300 0.054 0.000 1.327 97 I CB -0.680 37.367 38.000 0.077 0.000 1.034 97 I HN 0.269 nan 8.210 nan 0.000 0.405 98 A N 0.512 123.394 122.820 0.103 0.000 2.032 98 A HA -0.279 4.041 4.320 0.000 0.000 0.221 98 A C 1.989 179.626 177.584 0.088 0.000 1.165 98 A CA 2.391 54.484 52.037 0.093 0.000 0.645 98 A CB -0.832 18.194 19.000 0.043 0.000 0.807 98 A HN 0.495 nan 8.150 nan 0.000 0.453 99 N N -0.188 118.546 118.700 0.056 0.000 2.173 99 N HA -0.005 4.735 4.740 0.000 0.000 0.184 99 N C 1.500 177.022 175.510 0.020 0.000 1.025 99 N CA 1.397 54.465 53.050 0.031 0.000 0.852 99 N CB -0.296 38.198 38.487 0.011 0.000 0.998 99 N HN 0.487 nan 8.380 nan 0.000 0.427 100 I N -0.455 120.109 120.570 -0.010 0.000 2.163 100 I HA -0.316 3.854 4.170 0.000 0.000 0.243 100 I C 1.439 177.481 176.117 -0.125 0.000 1.085 100 I CA 1.199 62.436 61.300 -0.106 0.000 1.347 100 I CB -0.304 37.570 38.000 -0.210 0.000 1.044 100 I HN 0.221 nan 8.210 nan 0.000 0.408 101 Y N 0.723 121.021 120.300 -0.003 0.000 2.200 101 Y HA -0.208 4.343 4.550 0.000 0.000 0.290 101 Y C 2.845 178.776 175.900 0.052 0.000 1.137 101 Y CA 1.678 59.795 58.100 0.028 0.000 1.163 101 Y CB -0.878 37.596 38.460 0.025 0.000 0.988 101 Y HN 0.105 nan 8.280 nan 0.000 0.518 102 T N -0.838 113.812 114.554 0.160 0.000 2.622 102 T HA -0.211 4.140 4.350 0.000 0.000 0.266 102 T C 1.924 176.694 174.700 0.116 0.000 1.047 102 T CA 2.199 64.356 62.100 0.094 0.000 1.159 102 T CB -0.759 68.132 68.868 0.038 0.000 0.863 102 T HN 0.346 nan 8.240 nan 0.000 0.422 103 T N 1.854 116.449 114.554 0.068 0.000 2.624 103 T HA -0.237 4.113 4.350 0.000 0.000 0.268 103 T C 2.094 176.829 174.700 0.059 0.000 1.041 103 T CA 1.851 63.981 62.100 0.050 0.000 1.159 103 T CB -0.501 68.377 68.868 0.017 0.000 0.863 103 T HN 0.305 nan 8.240 nan 0.000 0.434 104 Q N 0.334 120.158 119.800 0.039 0.000 2.096 104 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 104 Q C 1.898 177.945 176.000 0.078 0.000 0.982 104 Q CA 2.204 58.022 55.803 0.026 0.000 0.850 104 Q CB -0.550 28.176 28.738 -0.021 0.000 0.901 104 Q HN 0.818 nan 8.270 nan 0.000 0.422 105 H N -0.436 118.655 119.070 0.036 0.000 2.253 105 H HA -0.018 4.538 4.556 0.000 0.000 0.296 105 H C 2.005 177.348 175.328 0.025 0.000 1.067 105 H CA 2.167 58.240 56.048 0.042 0.000 1.245 105 H CB 0.030 29.827 29.762 0.058 0.000 1.364 105 H HN 0.162 nan 8.280 nan 0.000 0.494 106 R N 0.098 120.748 120.500 0.250 0.000 2.153 106 R HA -0.195 4.145 4.340 0.000 0.000 0.252 106 R C 2.568 178.900 176.300 0.054 0.000 1.158 106 R CA 1.623 57.810 56.100 0.145 0.000 0.975 106 R CB -0.583 29.780 30.300 0.105 0.000 0.871 106 R HN 0.430 nan 8.270 nan 0.000 0.450 107 L N 0.967 122.211 121.223 0.035 0.000 1.961 107 L HA -0.236 4.104 4.340 0.000 0.000 0.210 107 L C 1.644 178.500 176.870 -0.022 0.000 1.072 107 L CA 1.792 56.636 54.840 0.007 0.000 0.749 107 L CB -0.519 41.542 42.059 0.004 0.000 0.889 107 L HN 0.237 nan 8.230 nan 0.000 0.432 108 D N -0.287 120.083 120.400 -0.049 0.000 2.133 108 D HA -0.228 4.413 4.640 0.000 0.000 0.192 108 D C 1.536 177.772 176.300 -0.106 0.000 1.001 108 D CA 1.177 55.123 54.000 -0.090 0.000 0.844 108 D CB -0.295 40.424 40.800 -0.135 0.000 0.944 108 D HN 0.380 nan 8.370 nan 0.000 0.447 109 Q N 0.475 120.191 119.800 -0.139 0.000 2.404 109 Q HA 0.209 4.549 4.340 0.000 0.000 0.272 109 Q C 0.847 176.834 176.000 -0.022 0.000 0.939 109 Q CA -0.010 55.737 55.803 -0.093 0.000 0.945 109 Q CB -0.325 28.357 28.738 -0.093 0.000 1.195 109 Q HN 0.307 nan 8.270 nan 0.000 0.415 110 G N 1.323 110.110 108.800 -0.022 0.000 2.485 110 G HA2 -0.328 3.632 3.960 0.000 0.000 0.315 110 G HA3 -0.328 3.632 3.960 0.000 0.000 0.315 110 G C 0.710 175.616 174.900 0.009 0.000 0.914 110 G CA 0.969 46.066 45.100 -0.005 0.000 0.889 110 G HN 0.503 nan 8.290 nan 0.000 0.512 111 E N -1.750 118.462 120.200 0.021 0.000 2.452 111 E HA 0.365 4.715 4.350 0.000 0.000 0.197 111 E C 0.694 177.310 176.600 0.027 0.000 1.022 111 E CA -0.148 56.270 56.400 0.029 0.000 0.890 111 E CB 0.591 30.320 29.700 0.048 0.000 0.918 111 E HN 0.529 nan 8.360 nan 0.000 0.496 112 I N -0.447 120.138 120.570 0.025 0.000 3.264 112 I HA 0.159 4.329 4.170 0.000 0.000 0.315 112 I C -1.092 175.035 176.117 0.017 0.000 1.154 112 I CA -1.002 60.312 61.300 0.022 0.000 0.962 112 I CB 2.161 40.178 38.000 0.028 0.000 1.265 112 I HN -0.178 nan 8.210 nan 0.000 0.463 113 S N 2.340 118.050 115.700 0.016 0.000 2.593 113 S HA 0.692 5.162 4.470 0.000 0.000 0.297 113 S C 0.852 175.461 174.600 0.016 0.000 1.112 113 S CA -0.121 58.088 58.200 0.014 0.000 1.043 113 S CB 1.522 64.731 63.200 0.014 0.000 1.054 113 S HN 0.877 nan 8.310 nan 0.000 0.516 114 A N 2.545 125.373 122.820 0.015 0.000 1.958 114 A HA 0.002 4.322 4.320 0.000 0.000 0.221 114 A C 2.056 179.655 177.584 0.025 0.000 1.178 114 A CA 2.178 54.227 52.037 0.018 0.000 0.642 114 A CB -1.760 17.252 19.000 0.019 0.000 0.816 114 A HN 1.153 nan 8.150 nan 0.000 0.453 115 G N -0.254 108.559 108.800 0.023 0.000 2.484 115 G HA2 -0.263 3.697 3.960 0.000 0.000 0.215 115 G HA3 -0.263 3.697 3.960 0.000 0.000 0.215 115 G C 1.161 176.076 174.900 0.026 0.000 1.219 115 G CA 1.128 46.243 45.100 0.025 0.000 0.791 115 G HN 0.451 nan 8.290 nan 0.000 0.550 116 D N 0.991 121.405 120.400 0.022 0.000 2.158 116 D HA -0.095 4.545 4.640 0.000 0.000 0.197 116 D C 2.757 179.071 176.300 0.024 0.000 0.995 116 D CA 1.299 55.313 54.000 0.022 0.000 0.846 116 D CB -0.429 40.383 40.800 0.020 0.000 0.941 116 D HN 0.308 nan 8.370 nan 0.000 0.456 117 A N 1.167 124.001 122.820 0.023 0.000 1.841 117 A HA -0.019 4.301 4.320 0.000 0.000 0.214 117 A C 2.385 179.985 177.584 0.026 0.000 1.195 117 A CA 2.417 54.467 52.037 0.021 0.000 0.611 117 A CB -1.042 17.969 19.000 0.017 0.000 0.835 117 A HN 0.222 nan 8.150 nan 0.000 0.443 118 A N -0.682 122.158 122.820 0.033 0.000 1.915 118 A HA -0.169 4.151 4.320 0.000 0.000 0.220 118 A C 2.309 179.923 177.584 0.050 0.000 1.198 118 A CA 2.253 54.318 52.037 0.047 0.000 0.647 118 A CB -1.280 17.750 19.000 0.050 0.000 0.825 118 A HN 0.532 nan 8.150 nan 0.000 0.456 119 V N -0.561 119.378 119.914 0.042 0.000 2.287 119 V HA -0.238 3.882 4.120 0.000 0.000 0.248 119 V C 2.592 178.712 176.094 0.043 0.000 1.053 119 V CA 2.227 64.552 62.300 0.042 0.000 1.027 119 V CB -0.394 31.448 31.823 0.033 0.000 0.646 119 V HN 0.414 nan 8.190 nan 0.000 0.447 120 V N -1.210 118.724 119.914 0.033 0.000 2.488 120 V HA -0.225 3.896 4.120 0.000 0.000 0.246 120 V C 2.269 178.377 176.094 0.024 0.000 1.046 120 V CA 1.919 64.235 62.300 0.027 0.000 1.053 120 V CB -0.602 31.233 31.823 0.019 0.000 0.679 120 V HN 0.516 nan 8.190 nan 0.000 0.458 121 M N 0.657 120.271 119.600 0.022 0.000 2.159 121 M HA -0.139 4.341 4.480 0.000 0.000 0.263 121 M C 2.060 178.380 176.300 0.034 0.000 1.063 121 M CA 2.012 57.317 55.300 0.009 0.000 1.110 121 M CB -0.950 31.655 32.600 0.008 0.000 1.374 121 M HN 0.410 nan 8.290 nan 0.000 0.411 122 T N -0.125 114.476 114.554 0.079 0.000 2.668 122 T HA -0.121 4.229 4.350 0.000 0.000 0.262 122 T C 1.895 176.694 174.700 0.166 0.000 1.045 122 T CA 2.026 64.219 62.100 0.156 0.000 1.152 122 T CB -0.734 68.233 68.868 0.165 0.000 0.864 122 T HN 0.628 nan 8.240 nan 0.000 0.419 123 S N 2.809 118.578 115.700 0.114 0.000 2.372 123 S HA -0.194 4.277 4.470 0.000 0.000 0.227 123 S C 2.469 177.118 174.600 0.081 0.000 1.044 123 S CA 1.251 59.513 58.200 0.103 0.000 1.050 123 S CB -1.082 62.158 63.200 0.066 0.000 0.901 123 S HN 0.564 nan 8.310 nan 0.000 0.447 124 A N 2.208 125.048 122.820 0.033 0.000 1.892 124 A HA -0.196 4.124 4.320 0.000 0.000 0.218 124 A C 2.416 179.972 177.584 -0.046 0.000 1.188 124 A CA 1.818 53.847 52.037 -0.014 0.000 0.631 124 A CB -0.827 18.141 19.000 -0.053 0.000 0.822 124 A HN 0.546 nan 8.150 nan 0.000 0.447 125 Q N -0.305 119.454 119.800 -0.069 0.000 2.096 125 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 125 Q C 2.160 178.113 176.000 -0.078 0.000 0.982 125 Q CA 1.244 56.947 55.803 -0.168 0.000 0.850 125 Q CB -0.650 27.878 28.738 -0.351 0.000 0.901 125 Q HN 0.673 nan 8.270 nan 0.000 0.422 126 I N 1.052 121.679 120.570 0.096 0.000 2.194 126 I HA -0.254 3.916 4.170 0.000 0.000 0.246 126 I C 2.036 178.244 176.117 0.152 0.000 1.093 126 I CA 1.716 63.150 61.300 0.223 0.000 1.355 126 I CB -1.452 36.689 38.000 0.235 0.000 1.046 126 I HN 0.221 nan 8.210 nan 0.000 0.413 127 T N 0.552 115.180 114.554 0.124 0.000 2.857 127 T HA -0.068 4.283 4.350 0.000 0.000 0.266 127 T C 1.935 176.757 174.700 0.202 0.000 1.048 127 T CA 0.902 63.118 62.100 0.194 0.000 1.139 127 T CB -0.054 68.909 68.868 0.158 0.000 0.874 127 T HN 0.144 nan 8.240 nan 0.000 0.455 128 M N 1.182 120.781 119.600 -0.002 0.000 2.229 128 M HA 0.112 4.592 4.480 0.000 0.000 0.264 128 M C 2.624 178.974 176.300 0.082 0.000 1.063 128 M CA 1.190 56.398 55.300 -0.155 0.000 1.114 128 M CB -1.350 30.984 32.600 -0.443 0.000 1.387 128 M HN 0.399 nan 8.290 nan 0.000 0.420 129 G N -0.764 108.091 108.800 0.092 0.000 2.777 129 G HA2 -0.062 3.898 3.960 0.000 0.000 0.211 129 G HA3 -0.062 3.898 3.960 0.000 0.000 0.211 129 G C 1.534 176.482 174.900 0.080 0.000 1.149 129 G CA -0.039 45.188 45.100 0.212 0.000 0.785 129 G HN 0.173 nan 8.290 nan 0.000 0.536 130 M N 1.529 121.136 119.600 0.011 0.000 2.226 130 M HA -0.106 4.374 4.480 0.000 0.000 0.257 130 M C -0.379 175.808 176.300 -0.189 0.000 1.070 130 M CA 1.872 57.123 55.300 -0.081 0.000 1.087 130 M CB -1.476 31.047 32.600 -0.129 0.000 1.278 130 M HN 0.031 nan 8.290 nan 0.000 0.426 131 P HA -0.174 nan 4.420 nan 0.000 0.216 131 P C 1.103 178.442 177.300 0.066 0.000 1.150 131 P CA 1.476 64.419 63.100 -0.261 0.000 0.843 131 P CB -0.372 31.100 31.700 -0.380 0.000 0.787 132 Y N -0.452 119.934 120.300 0.144 0.000 2.163 132 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 132 Y C 2.548 178.473 175.900 0.040 0.000 1.136 132 Y CA 0.650 58.812 58.100 0.104 0.000 1.147 132 Y CB -1.748 36.763 38.460 0.085 0.000 0.987 132 Y HN -0.095 nan 8.280 nan 0.000 0.509 133 A N 0.270 123.204 122.820 0.190 0.000 1.832 133 A HA -0.148 4.172 4.320 0.000 0.000 0.214 133 A C 2.408 180.041 177.584 0.080 0.000 1.200 133 A CA 2.407 54.508 52.037 0.106 0.000 0.610 133 A CB -1.335 17.723 19.000 0.097 0.000 0.842 133 A HN 0.207 nan 8.150 nan 0.000 0.444 134 V N -0.070 119.882 119.914 0.063 0.000 2.317 134 V HA -0.311 3.809 4.120 0.000 0.000 0.251 134 V C 2.570 178.721 176.094 0.095 0.000 1.065 134 V CA 2.673 65.007 62.300 0.056 0.000 1.049 134 V CB -1.976 29.860 31.823 0.022 0.000 0.651 134 V HN 0.582 nan 8.190 nan 0.000 0.450 135 T N -0.287 114.356 114.554 0.147 0.000 2.595 135 T HA -0.260 4.091 4.350 0.000 0.000 0.264 135 T C 1.897 176.682 174.700 0.142 0.000 1.058 135 T CA 1.888 64.105 62.100 0.194 0.000 1.166 135 T CB -0.574 68.452 68.868 0.263 0.000 0.863 135 T HN 0.646 nan 8.240 nan 0.000 0.415 136 D N 1.045 121.501 120.400 0.093 0.000 2.158 136 D HA -0.135 4.506 4.640 0.000 0.000 0.197 136 D C 2.126 178.447 176.300 0.036 0.000 0.995 136 D CA 1.383 55.398 54.000 0.026 0.000 0.846 136 D CB -0.086 40.678 40.800 -0.059 0.000 0.941 136 D HN 0.407 nan 8.370 nan 0.000 0.456 137 A N -0.058 122.789 122.820 0.044 0.000 2.016 137 A HA 0.012 4.332 4.320 0.000 0.000 0.217 137 A C 2.414 180.017 177.584 0.032 0.000 1.162 137 A CA 0.586 52.641 52.037 0.031 0.000 0.662 137 A CB -0.046 18.972 19.000 0.030 0.000 0.812 137 A HN 0.220 nan 8.150 nan 0.000 0.450 138 V N -0.783 119.167 119.914 0.060 0.000 3.052 138 V HA -0.057 4.063 4.120 0.000 0.000 0.254 138 V C 2.248 178.391 176.094 0.080 0.000 1.100 138 V CA 1.262 63.601 62.300 0.065 0.000 1.112 138 V CB -0.106 31.775 31.823 0.096 0.000 0.738 138 V HN 0.512 nan 8.190 nan 0.000 0.469 139 L N 0.773 122.066 121.223 0.118 0.000 2.084 139 L HA 0.179 4.519 4.340 0.000 0.000 0.202 139 L C 2.552 179.474 176.870 0.088 0.000 1.074 139 L CA 2.037 56.983 54.840 0.177 0.000 0.757 139 L CB -0.992 41.190 42.059 0.205 0.000 0.918 139 L HN 0.212 nan 8.230 nan 0.000 0.444 140 A N 0.959 123.808 122.820 0.048 0.000 1.886 140 A HA -0.326 3.994 4.320 0.000 0.000 0.240 140 A C 0.004 177.582 177.584 -0.010 0.000 1.875 140 A CA 3.032 55.081 52.037 0.020 0.000 0.760 140 A CB -2.802 16.200 19.000 0.004 0.000 0.849 140 A HN 0.534 nan 8.150 nan 0.000 0.505 141 P HA -0.157 nan 4.420 nan 0.000 0.222 141 P C 0.667 177.903 177.300 -0.106 0.000 1.147 141 P CA 1.833 64.853 63.100 -0.135 0.000 0.790 141 P CB -0.495 31.073 31.700 -0.220 0.000 0.780 142 H N -1.001 118.104 119.070 0.059 0.000 2.551 142 H HA 0.103 4.659 4.556 0.000 0.000 0.266 142 H C 0.769 176.141 175.328 0.073 0.000 0.977 142 H CA -0.482 55.604 56.048 0.063 0.000 1.163 142 H CB -0.014 29.788 29.762 0.067 0.000 1.381 142 H HN 0.064 nan 8.280 nan 0.000 0.581 143 I N 2.020 122.688 120.570 0.163 0.000 2.337 143 I HA 0.143 4.313 4.170 0.000 0.000 0.291 143 I C 1.226 177.407 176.117 0.107 0.000 1.046 143 I CA 0.155 61.534 61.300 0.133 0.000 1.324 143 I CB 0.555 38.623 38.000 0.113 0.000 1.409 143 I HN 0.144 nan 8.210 nan 0.000 0.494 144 G N 4.441 113.310 108.800 0.115 0.000 2.583 144 G HA2 0.612 4.572 3.960 0.000 0.000 0.280 144 G HA3 0.612 4.572 3.960 0.000 0.000 0.280 144 G C 0.122 175.063 174.900 0.069 0.000 1.376 144 G CA -0.567 44.598 45.100 0.109 0.000 1.043 144 G HN 0.706 nan 8.290 nan 0.000 0.538 145 G N -1.128 107.703 108.800 0.051 0.000 2.537 145 G HA2 0.440 4.400 3.960 0.000 0.000 0.273 145 G HA3 0.440 4.400 3.960 0.000 0.000 0.273 145 G C -0.115 174.736 174.900 -0.082 0.000 1.189 145 G CA -0.465 44.639 45.100 0.007 0.000 0.881 145 G HN 0.552 nan 8.290 nan 0.000 0.535 146 E N 0.060 120.228 120.200 -0.053 0.000 2.585 146 E HA 0.205 4.555 4.350 0.000 0.000 0.252 146 E C 0.325 176.820 176.600 -0.175 0.000 0.981 146 E CA 0.167 56.518 56.400 -0.082 0.000 0.943 146 E CB 0.636 30.328 29.700 -0.013 0.000 0.923 146 E HN 0.450 nan 8.360 nan 0.000 0.486 147 A N 4.349 127.004 122.820 -0.275 0.000 3.015 147 A HA 0.446 4.767 4.320 0.000 0.000 0.293 147 A C 1.140 178.652 177.584 -0.121 0.000 1.572 147 A CA 0.272 52.099 52.037 -0.350 0.000 1.274 147 A CB -0.553 18.136 19.000 -0.518 0.000 1.156 147 A HN 0.853 nan 8.150 nan 0.000 0.562 148 G N 1.491 110.252 108.800 -0.065 0.000 2.677 148 G HA2 -0.300 3.660 3.960 0.000 0.000 0.321 148 G HA3 -0.300 3.660 3.960 0.000 0.000 0.321 148 G C 0.874 175.758 174.900 -0.026 0.000 1.181 148 G CA 0.721 45.808 45.100 -0.021 0.000 0.965 148 G HN 1.109 nan 8.290 nan 0.000 0.548 149 S N -0.221 115.466 115.700 -0.023 0.000 2.713 149 S HA 0.918 5.388 4.470 0.000 0.000 0.296 149 S C 0.502 175.077 174.600 -0.042 0.000 1.114 149 S CA 1.050 59.234 58.200 -0.027 0.000 0.997 149 S CB 1.270 64.465 63.200 -0.008 0.000 1.249 149 S HN 2.272 nan 8.310 nan 0.000 0.534 153 P HA 0.829 nan 4.420 nan 0.000 0.291 153 P C -2.893 174.417 177.300 0.016 0.000 1.304 153 P CA -1.737 61.372 63.100 0.015 0.000 0.929 153 P CB 0.168 31.869 31.700 0.002 0.000 1.317 154 P HA 0.373 nan 4.420 nan 0.000 0.286 154 P C -2.281 175.026 177.300 0.011 0.000 1.269 154 P CA -1.339 61.764 63.100 0.005 0.000 0.787 154 P CB -0.864 30.836 31.700 -0.000 0.000 0.920 155 P HA -0.042 nan 4.420 nan 0.000 0.266 155 P C 0.212 177.521 177.300 0.014 0.000 1.195 155 P CA -0.001 63.110 63.100 0.018 0.000 0.768 155 P CB 0.888 32.594 31.700 0.010 0.000 0.838 156 A N 3.020 125.852 122.820 0.021 0.000 2.121 156 A HA 0.029 4.350 4.320 0.000 0.000 0.218 156 A C 0.885 178.470 177.584 0.001 0.000 1.154 156 A CA 1.117 53.160 52.037 0.010 0.000 0.679 156 A CB -0.554 18.454 19.000 0.013 0.000 0.795 156 A HN 0.572 nan 8.150 nan 0.000 0.458 157 L N -2.325 118.899 121.223 0.002 0.000 2.549 157 L HA 0.487 4.828 4.340 0.000 0.000 0.259 157 L C -1.283 175.582 176.870 -0.008 0.000 0.934 157 L CA 0.049 54.883 54.840 -0.009 0.000 0.865 157 L CB 1.981 44.032 42.059 -0.013 0.000 1.352 157 L HN -0.109 nan 8.230 nan 0.000 0.410 158 T N 5.605 120.146 114.554 -0.022 0.000 2.770 158 T HA 0.562 4.912 4.350 0.000 0.000 0.283 158 T C -0.569 174.099 174.700 -0.054 0.000 0.988 158 T CA -0.247 61.837 62.100 -0.026 0.000 0.957 158 T CB 0.728 69.577 68.868 -0.032 0.000 0.930 158 T HN 0.461 nan 8.240 nan 0.000 0.443 159 L N 4.688 125.878 121.223 -0.056 0.000 2.272 159 L HA 0.560 4.900 4.340 0.000 0.000 0.289 159 L C -0.452 176.299 176.870 -0.197 0.000 1.032 159 L CA -0.755 53.973 54.840 -0.186 0.000 0.810 159 L CB 1.146 43.076 42.059 -0.214 0.000 1.205 159 L HN 0.549 nan 8.230 nan 0.000 0.422 160 I N 3.902 124.331 120.570 -0.234 0.000 2.339 160 I HA 0.289 4.459 4.170 0.000 0.000 0.290 160 I C -0.678 175.288 176.117 -0.252 0.000 0.994 160 I CA -0.325 60.924 61.300 -0.085 0.000 1.191 160 I CB 1.198 39.251 38.000 0.089 0.000 1.343 160 I HN 0.348 nan 8.210 nan 0.000 0.458 161 F N 3.994 123.829 119.950 -0.193 0.000 2.458 161 F HA 0.251 4.778 4.527 0.000 0.000 0.330 161 F C 0.787 176.563 175.800 -0.040 0.000 1.082 161 F CA -0.641 57.226 58.000 -0.221 0.000 0.995 161 F CB 1.125 39.911 39.000 -0.357 0.000 1.170 161 F HN 0.368 nan 8.300 nan 0.000 0.478 162 D N 4.665 125.139 120.400 0.124 0.000 2.524 162 D HA 0.307 4.947 4.640 0.000 0.000 0.222 162 D C -0.291 176.174 176.300 0.274 0.000 1.142 162 D CA 0.207 54.325 54.000 0.197 0.000 0.973 162 D CB -0.102 40.750 40.800 0.087 0.000 1.025 162 D HN 0.620 nan 8.370 nan 0.000 0.519 163 R N 0.716 121.376 120.500 0.268 0.000 5.568 163 R HA -0.138 4.202 4.340 0.000 0.000 0.210 163 R C -0.750 175.595 176.300 0.074 0.000 0.784 163 R CA -0.329 55.865 56.100 0.156 0.000 1.163 163 R CB -0.589 29.757 30.300 0.077 0.000 1.455 163 R HN 0.541 nan 8.270 nan 0.000 0.593 164 H N 1.809 120.785 119.070 -0.158 0.000 2.670 164 H HA 0.295 4.851 4.556 0.000 0.000 0.361 164 H C -1.998 173.094 175.328 -0.392 0.000 1.169 164 H CA -2.184 53.712 56.048 -0.254 0.000 1.198 164 H CB 2.244 31.838 29.762 -0.280 0.000 1.700 164 H HN 0.186 nan 8.280 nan 0.000 0.542 165 P HA -0.175 nan 4.420 nan 0.000 0.217 165 P C 1.686 179.018 177.300 0.054 0.000 1.148 165 P CA 2.014 65.023 63.100 -0.153 0.000 0.834 165 P CB -0.097 31.460 31.700 -0.238 0.000 0.783 166 I N -4.118 116.608 120.570 0.260 0.000 2.493 166 I HA -0.131 4.039 4.170 0.000 0.000 0.254 166 I C 2.004 178.172 176.117 0.085 0.000 1.160 166 I CA 1.505 62.890 61.300 0.142 0.000 1.445 166 I CB -1.071 36.962 38.000 0.055 0.000 1.086 166 I HN -0.186 nan 8.210 nan 0.000 0.433 167 A N 1.485 124.369 122.820 0.107 0.000 1.940 167 A HA 0.010 4.330 4.320 0.000 0.000 0.219 167 A C 2.448 180.189 177.584 0.261 0.000 1.176 167 A CA 2.037 54.221 52.037 0.245 0.000 0.631 167 A CB -0.741 18.430 19.000 0.285 0.000 0.814 167 A HN 0.634 nan 8.150 nan 0.000 0.446 168 A N -1.667 121.242 122.820 0.148 0.000 2.115 168 A HA 0.464 4.784 4.320 0.000 0.000 0.211 168 A C 1.801 179.365 177.584 -0.034 0.000 1.169 168 A CA 0.425 52.527 52.037 0.108 0.000 0.787 168 A CB -0.088 19.081 19.000 0.281 0.000 0.858 168 A HN 0.382 nan 8.150 nan 0.000 0.474 169 L N -1.111 120.135 121.223 0.038 0.000 2.554 169 L HA 0.206 4.546 4.340 0.000 0.000 0.225 169 L C 1.689 178.599 176.870 0.067 0.000 1.104 169 L CA 0.271 55.147 54.840 0.060 0.000 0.866 169 L CB 0.633 42.779 42.059 0.146 0.000 1.047 169 L HN 0.491 nan 8.230 nan 0.000 0.468 170 L N -2.893 118.345 121.223 0.025 0.000 2.865 170 L HA 0.133 4.473 4.340 0.000 0.000 0.167 170 L C 2.033 178.877 176.870 -0.043 0.000 1.135 170 L CA 0.927 55.773 54.840 0.009 0.000 0.895 170 L CB -0.510 41.534 42.059 -0.024 0.000 1.643 170 L HN -0.055 nan 8.230 nan 0.000 0.518 171 C N 0.373 119.595 119.300 -0.130 0.000 2.437 171 C HA -0.198 4.262 4.460 0.000 0.000 0.284 171 C C 2.499 177.349 174.990 -0.233 0.000 1.208 171 C CA 1.637 60.464 59.018 -0.319 0.000 1.764 171 C CB -1.416 25.923 27.740 -0.668 0.000 2.039 171 C HN 0.654 nan 8.230 nan 0.000 0.444 172 Y N 1.379 121.627 120.300 -0.088 0.000 2.128 172 Y HA -0.119 4.431 4.550 0.000 0.000 0.284 172 Y C 0.066 175.921 175.900 -0.076 0.000 1.154 172 Y CA 2.183 60.247 58.100 -0.060 0.000 1.149 172 Y CB -2.121 36.298 38.460 -0.068 0.000 0.976 172 Y HN 0.336 nan 8.280 nan 0.000 0.505 173 P HA -0.236 nan 4.420 nan 0.000 0.216 173 P C 1.391 178.738 177.300 0.078 0.000 1.150 173 P CA 2.407 65.512 63.100 0.008 0.000 0.843 173 P CB -0.145 31.513 31.700 -0.070 0.000 0.787 174 A N -0.326 122.529 122.820 0.058 0.000 1.933 174 A HA -0.113 4.207 4.320 0.000 0.000 0.218 174 A C 2.255 179.853 177.584 0.023 0.000 1.175 174 A CA 2.028 54.117 52.037 0.087 0.000 0.628 174 A CB -1.562 17.442 19.000 0.006 0.000 0.814 174 A HN 0.191 nan 8.150 nan 0.000 0.444 175 A N -0.100 122.683 122.820 -0.062 0.000 1.835 175 A HA -0.170 4.150 4.320 0.000 0.000 0.215 175 A C 2.187 179.738 177.584 -0.056 0.000 1.199 175 A CA 1.551 53.533 52.037 -0.092 0.000 0.615 175 A CB -0.563 18.357 19.000 -0.134 0.000 0.838 175 A HN 0.385 nan 8.150 nan 0.000 0.444 176 R N -1.303 119.193 120.500 -0.006 0.000 2.139 176 R HA -0.195 4.145 4.340 0.000 0.000 0.243 176 R C 2.004 178.312 176.300 0.014 0.000 1.145 176 R CA 1.750 57.846 56.100 -0.006 0.000 0.976 176 R CB -1.255 29.047 30.300 0.003 0.000 0.866 176 R HN 0.797 nan 8.270 nan 0.000 0.449 177 Y N 1.448 121.725 120.300 -0.039 0.000 2.070 177 Y HA -0.205 4.345 4.550 0.000 0.000 0.280 177 Y C 1.851 177.713 175.900 -0.063 0.000 1.148 177 Y CA 1.139 59.214 58.100 -0.041 0.000 1.125 177 Y CB -0.759 37.674 38.460 -0.045 0.000 0.975 177 Y HN -0.107 nan 8.280 nan 0.000 0.492 178 L N 0.382 121.227 121.223 -0.630 0.000 2.551 178 L HA -0.195 4.145 4.340 0.000 0.000 0.230 178 L C 1.706 178.375 176.870 -0.334 0.000 1.163 178 L CA 1.370 55.830 54.840 -0.634 0.000 0.826 178 L CB -0.937 40.886 42.059 -0.393 0.000 0.943 178 L HN 0.434 nan 8.230 nan 0.000 0.452 179 M N -2.041 117.434 119.600 -0.208 0.000 2.371 179 M HA 0.301 4.781 4.480 0.000 0.000 0.246 179 M C 1.610 177.858 176.300 -0.087 0.000 1.103 179 M CA 0.736 55.963 55.300 -0.120 0.000 1.010 179 M CB -0.483 32.072 32.600 -0.076 0.000 1.457 179 M HN 0.299 nan 8.290 nan 0.000 0.486 180 G N 0.881 109.630 108.800 -0.085 0.000 2.179 180 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 180 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 180 G C 0.795 175.701 174.900 0.009 0.000 0.977 180 G CA 0.794 45.878 45.100 -0.027 0.000 0.641 180 G HN 0.554 nan 8.290 nan 0.000 0.533 181 S N -1.267 114.439 115.700 0.010 0.000 2.572 181 S HA 0.716 5.186 4.470 0.000 0.000 0.228 181 S C 0.369 174.999 174.600 0.049 0.000 0.963 181 S CA 0.626 58.838 58.200 0.020 0.000 0.939 181 S CB 0.430 63.628 63.200 -0.004 0.000 0.804 181 S HN 0.810 nan 8.310 nan 0.000 0.480 182 M N 1.815 121.470 119.600 0.093 0.000 2.296 182 M HA 0.231 4.711 4.480 0.000 0.000 0.268 182 M C -1.501 174.905 176.300 0.175 0.000 1.048 182 M CA 0.019 55.394 55.300 0.125 0.000 0.966 182 M CB 1.987 34.660 32.600 0.122 0.000 1.912 182 M HN 0.021 nan 8.290 nan 0.000 0.484 183 T N 5.896 120.515 114.554 0.107 0.000 2.946 183 T HA 0.094 4.444 4.350 0.000 0.000 0.311 183 T C -1.732 172.927 174.700 -0.067 0.000 1.063 183 T CA -0.585 61.539 62.100 0.040 0.000 1.139 183 T CB 0.309 69.194 68.868 0.027 0.000 0.994 183 T HN 0.486 nan 8.240 nan 0.000 0.547 184 P HA -0.099 nan 4.420 nan 0.000 0.217 184 P C 1.204 178.395 177.300 -0.182 0.000 1.151 184 P CA 1.008 63.845 63.100 -0.438 0.000 0.828 184 P CB 0.270 31.584 31.700 -0.643 0.000 0.788 185 Q N 0.644 120.340 119.800 -0.173 0.000 2.096 185 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 185 Q C 2.500 178.514 176.000 0.023 0.000 0.982 185 Q CA 2.335 58.094 55.803 -0.074 0.000 0.850 185 Q CB -1.589 27.148 28.738 -0.001 0.000 0.901 185 Q HN 0.236 nan 8.270 nan 0.000 0.422 186 A N 0.003 122.842 122.820 0.032 0.000 1.877 186 A HA -0.165 4.155 4.320 0.000 0.000 0.216 186 A C 2.327 180.021 177.584 0.184 0.000 1.186 186 A CA 1.668 53.756 52.037 0.085 0.000 0.620 186 A CB -0.893 18.188 19.000 0.135 0.000 0.822 186 A HN 0.233 nan 8.150 nan 0.000 0.443 187 V N 0.189 120.214 119.914 0.184 0.000 2.392 187 V HA -0.261 3.859 4.120 0.000 0.000 0.249 187 V C 2.435 178.641 176.094 0.186 0.000 1.059 187 V CA 1.910 64.364 62.300 0.256 0.000 1.051 187 V CB -0.802 31.158 31.823 0.228 0.000 0.658 187 V HN 0.562 nan 8.190 nan 0.000 0.455 188 L N -0.169 121.092 121.223 0.064 0.000 2.313 188 L HA -0.005 4.335 4.340 0.000 0.000 0.214 188 L C 2.679 179.559 176.870 0.017 0.000 1.119 188 L CA 0.913 55.742 54.840 -0.018 0.000 0.809 188 L CB -0.731 41.310 42.059 -0.029 0.000 0.933 188 L HN 0.349 nan 8.230 nan 0.000 0.449 189 A N 0.503 123.320 122.820 -0.006 0.000 1.877 189 A HA -0.203 4.117 4.320 0.000 0.000 0.216 189 A C 1.961 179.441 177.584 -0.175 0.000 1.186 189 A CA 1.586 53.541 52.037 -0.137 0.000 0.620 189 A CB -0.706 18.123 19.000 -0.284 0.000 0.822 189 A HN 0.307 nan 8.150 nan 0.000 0.443 190 F N -0.371 119.592 119.950 0.023 0.000 2.206 190 F HA -0.072 4.455 4.527 0.000 0.000 0.298 190 F C 2.367 178.173 175.800 0.010 0.000 1.090 190 F CA 1.089 59.105 58.000 0.027 0.000 1.323 190 F CB -0.603 38.423 39.000 0.042 0.000 1.028 190 F HN 0.009 nan 8.300 nan 0.000 0.492 191 V N 0.051 120.058 119.914 0.154 0.000 2.392 191 V HA -0.323 3.797 4.120 0.000 0.000 0.249 191 V C 2.514 178.625 176.094 0.028 0.000 1.059 191 V CA 1.832 64.160 62.300 0.046 0.000 1.051 191 V CB -1.255 30.523 31.823 -0.076 0.000 0.658 191 V HN 0.372 nan 8.190 nan 0.000 0.455 192 A N -0.447 122.386 122.820 0.022 0.000 1.897 192 A HA -0.026 4.294 4.320 0.000 0.000 0.215 192 A C 2.084 179.682 177.584 0.022 0.000 1.181 192 A CA 1.154 53.200 52.037 0.016 0.000 0.620 192 A CB -0.427 18.576 19.000 0.005 0.000 0.821 192 A HN 0.496 nan 8.150 nan 0.000 0.443 193 L N 0.276 121.518 121.223 0.032 0.000 2.549 193 L HA 0.011 4.351 4.340 0.000 0.000 0.229 193 L C 0.199 177.111 176.870 0.070 0.000 1.158 193 L CA -0.064 54.804 54.840 0.046 0.000 0.842 193 L CB -0.655 41.439 42.059 0.058 0.000 0.952 193 L HN 0.320 nan 8.230 nan 0.000 0.452 194 I N 2.730 123.345 120.570 0.075 0.000 2.742 194 I HA -0.027 4.144 4.170 0.000 0.000 0.287 194 I C -1.559 174.586 176.117 0.046 0.000 1.186 194 I CA -1.183 60.159 61.300 0.070 0.000 1.417 194 I CB 0.133 38.169 38.000 0.060 0.000 1.377 194 I HN -0.084 nan 8.210 nan 0.000 0.556 195 P HA 0.220 nan 4.420 nan 0.000 0.274 195 P C -2.562 174.750 177.300 0.020 0.000 1.231 195 P CA -1.601 61.512 63.100 0.021 0.000 0.790 195 P CB -0.053 31.651 31.700 0.006 0.000 0.951 196 P HA 0.006 nan 4.420 nan 0.000 0.262 196 P C -0.181 177.130 177.300 0.020 0.000 1.182 196 P CA 0.775 63.884 63.100 0.016 0.000 0.761 196 P CB -0.235 31.473 31.700 0.012 0.000 0.795 197 T N 4.601 119.169 114.554 0.023 0.000 2.769 197 T HA 0.171 4.521 4.350 0.000 0.000 0.293 197 T C 0.710 175.432 174.700 0.036 0.000 0.931 197 T CA -0.298 61.819 62.100 0.029 0.000 1.139 197 T CB -0.273 68.601 68.868 0.009 0.000 0.881 197 T HN 0.164 nan 8.240 nan 0.000 0.532 198 L N 4.808 126.058 121.223 0.044 0.000 2.472 198 L HA 0.303 4.644 4.340 0.000 0.000 0.260 198 L C -1.816 175.105 176.870 0.086 0.000 1.209 198 L CA -2.073 52.803 54.840 0.060 0.000 0.817 198 L CB -0.126 41.973 42.059 0.065 0.000 1.106 198 L HN 0.373 nan 8.230 nan 0.000 0.479 199 P HA 0.156 nan 4.420 nan 0.000 0.274 199 P C 0.199 177.579 177.300 0.134 0.000 1.246 199 P CA -0.017 63.150 63.100 0.111 0.000 0.795 199 P CB 0.666 32.412 31.700 0.077 0.000 1.006 200 G N -0.194 108.696 108.800 0.150 0.000 2.221 200 G HA2 -0.200 3.760 3.960 0.000 0.000 0.265 200 G HA3 -0.200 3.760 3.960 0.000 0.000 0.265 200 G C -0.067 174.959 174.900 0.210 0.000 1.041 200 G CA 0.011 45.180 45.100 0.115 0.000 0.807 200 G HN 0.580 nan 8.290 nan 0.000 0.502 201 T N 1.773 116.509 114.554 0.302 0.000 2.747 201 T HA 0.428 4.778 4.350 0.000 0.000 0.301 201 T C 0.127 175.091 174.700 0.440 0.000 0.952 201 T CA -0.420 61.872 62.100 0.321 0.000 0.983 201 T CB 0.430 69.392 68.868 0.156 0.000 0.930 201 T HN 0.385 nan 8.240 nan 0.000 0.494 202 N N 4.233 123.203 118.700 0.449 0.000 2.407 202 N HA 0.428 5.168 4.740 0.000 0.000 0.277 202 N C -0.885 174.927 175.510 0.503 0.000 0.995 202 N CA -0.473 52.903 53.050 0.543 0.000 0.903 202 N CB 2.149 40.869 38.487 0.388 0.000 1.218 202 N HN 0.478 nan 8.380 nan 0.000 0.487 203 I N 1.946 122.781 120.570 0.443 0.000 2.406 203 I HA 0.297 4.467 4.170 0.000 0.000 0.290 203 I C -0.313 176.028 176.117 0.374 0.000 0.999 203 I CA -0.973 60.525 61.300 0.329 0.000 1.124 203 I CB 2.212 40.288 38.000 0.127 0.000 1.289 203 I HN 0.024 nan 8.210 nan 0.000 0.441 204 V N 7.632 127.729 119.914 0.305 0.000 2.347 204 V HA 0.420 4.541 4.120 0.000 0.000 0.280 204 V C 0.083 176.290 176.094 0.188 0.000 1.021 204 V CA -0.380 62.069 62.300 0.248 0.000 0.847 204 V CB 1.612 33.533 31.823 0.163 0.000 0.990 204 V HN 0.476 nan 8.190 nan 0.000 0.444 205 L N 3.927 125.243 121.223 0.154 0.000 2.334 205 L HA 0.845 5.185 4.340 0.000 0.000 0.272 205 L C 0.687 177.622 176.870 0.108 0.000 1.020 205 L CA -0.446 54.462 54.840 0.112 0.000 0.812 205 L CB 1.890 44.016 42.059 0.112 0.000 1.264 205 L HN 0.703 nan 8.230 nan 0.000 0.439 206 G N 0.521 109.411 108.800 0.149 0.000 2.416 206 G HA2 0.689 4.649 3.960 0.000 0.000 0.329 206 G HA3 0.689 4.649 3.960 0.000 0.000 0.329 206 G C -1.221 173.763 174.900 0.139 0.000 1.173 206 G CA -0.456 44.793 45.100 0.248 0.000 0.929 206 G HN 0.708 nan 8.290 nan 0.000 0.475 207 A N 0.921 123.804 122.820 0.105 0.000 2.304 207 A HA 0.829 5.149 4.320 0.000 0.000 0.323 207 A C -1.012 176.614 177.584 0.071 0.000 1.195 207 A CA -0.566 51.500 52.037 0.048 0.000 0.826 207 A CB 1.442 20.456 19.000 0.024 0.000 1.184 207 A HN 1.305 nan 8.150 nan 0.000 0.496 208 L N 3.541 124.771 121.223 0.012 0.000 2.751 208 L HA 0.503 4.843 4.340 0.000 0.000 0.261 208 L C -2.827 174.040 176.870 -0.004 0.000 0.927 208 L CA -0.848 53.998 54.840 0.012 0.000 0.968 208 L CB 2.123 44.162 42.059 -0.034 0.000 1.432 208 L HN 0.472 nan 8.230 nan 0.000 0.439 209 P HA 0.154 nan 4.420 nan 0.000 0.267 209 P C 0.306 177.642 177.300 0.061 0.000 1.200 209 P CA -0.066 63.054 63.100 0.034 0.000 0.772 209 P CB 0.808 32.526 31.700 0.031 0.000 0.855 210 E N 2.752 122.990 120.200 0.062 0.000 2.082 210 E HA -0.335 4.015 4.350 0.000 0.000 0.215 210 E C 1.386 178.031 176.600 0.075 0.000 1.048 210 E CA 2.489 58.938 56.400 0.083 0.000 0.869 210 E CB -0.610 29.118 29.700 0.047 0.000 0.773 210 E HN 0.617 nan 8.360 nan 0.000 0.466 211 D N -0.220 120.207 120.400 0.044 0.000 2.127 211 D HA -0.285 4.355 4.640 0.000 0.000 0.190 211 D C 1.980 178.304 176.300 0.039 0.000 1.000 211 D CA 1.458 55.476 54.000 0.030 0.000 0.839 211 D CB -0.586 40.227 40.800 0.021 0.000 0.955 211 D HN 0.207 nan 8.370 nan 0.000 0.446 212 R N -0.160 120.372 120.500 0.053 0.000 2.096 212 R HA -0.123 4.218 4.340 0.000 0.000 0.235 212 R C 2.606 178.962 176.300 0.094 0.000 1.127 212 R CA 1.142 57.277 56.100 0.059 0.000 0.968 212 R CB -0.769 29.564 30.300 0.055 0.000 0.861 212 R HN 0.595 nan 8.270 nan 0.000 0.440 213 H N 0.477 119.534 119.070 -0.022 0.000 2.321 213 H HA -0.056 4.500 4.556 0.000 0.000 0.300 213 H C 2.204 177.500 175.328 -0.053 0.000 1.087 213 H CA 1.385 57.405 56.048 -0.047 0.000 1.319 213 H CB 0.086 29.817 29.762 -0.051 0.000 1.379 213 H HN 0.074 nan 8.280 nan 0.000 0.501 214 I N 0.809 121.355 120.570 -0.040 0.000 2.151 214 I HA -0.309 3.861 4.170 0.000 0.000 0.243 214 I C 2.076 178.152 176.117 -0.069 0.000 1.080 214 I CA 1.617 62.855 61.300 -0.103 0.000 1.339 214 I CB -0.286 37.685 38.000 -0.047 0.000 1.039 214 I HN 0.314 nan 8.210 nan 0.000 0.409 215 D N 0.462 120.849 120.400 -0.020 0.000 2.097 215 D HA -0.138 4.503 4.640 0.000 0.000 0.195 215 D C 2.425 178.719 176.300 -0.011 0.000 0.989 215 D CA 1.269 55.263 54.000 -0.010 0.000 0.827 215 D CB -0.055 40.750 40.800 0.008 0.000 0.966 215 D HN 0.205 nan 8.370 nan 0.000 0.456 216 R N 0.014 120.518 120.500 0.007 0.000 2.073 216 R HA 0.030 4.370 4.340 0.000 0.000 0.229 216 R C 2.446 178.731 176.300 -0.024 0.000 1.120 216 R CA 0.323 56.429 56.100 0.010 0.000 0.967 216 R CB -0.537 29.788 30.300 0.042 0.000 0.862 216 R HN 0.225 nan 8.270 nan 0.000 0.436 217 L N 0.748 121.918 121.223 -0.088 0.000 2.189 217 L HA -0.165 4.175 4.340 0.000 0.000 0.214 217 L C 1.893 178.704 176.870 -0.098 0.000 1.097 217 L CA 1.490 56.230 54.840 -0.166 0.000 0.764 217 L CB -0.243 41.588 42.059 -0.380 0.000 0.900 217 L HN 0.211 nan 8.230 nan 0.000 0.436 218 A N -0.173 122.602 122.820 -0.074 0.000 2.275 218 A HA -0.058 4.263 4.320 0.000 0.000 0.212 218 A C 2.118 179.685 177.584 -0.028 0.000 1.201 218 A CA 0.470 52.477 52.037 -0.050 0.000 0.843 218 A CB -0.281 18.692 19.000 -0.045 0.000 0.873 218 A HN 0.552 nan 8.150 nan 0.000 0.492 219 K N 0.813 121.202 120.400 -0.019 0.000 2.074 219 K HA -0.189 4.131 4.320 0.000 0.000 0.209 219 K C 0.544 177.141 176.600 -0.005 0.000 1.048 219 K CA 1.570 57.853 56.287 -0.006 0.000 0.926 219 K CB -0.278 32.223 32.500 0.002 0.000 0.713 219 K HN 0.628 nan 8.250 nan 0.000 0.444 220 R N -1.135 119.361 120.500 -0.006 0.000 4.584 220 R HA 0.147 4.487 4.340 0.000 0.000 0.251 220 R C -1.899 174.404 176.300 0.005 0.000 0.957 220 R CA -0.711 55.387 56.100 -0.003 0.000 1.195 220 R CB 0.344 30.648 30.300 0.006 0.000 1.233 220 R HN 0.063 nan 8.270 nan 0.000 0.630 221 Q N 2.617 122.415 119.800 -0.003 0.000 2.280 221 Q HA 0.294 4.634 4.340 0.000 0.000 0.259 221 Q C -0.923 175.078 176.000 0.000 0.000 0.964 221 Q CA -0.877 54.936 55.803 0.017 0.000 0.844 221 Q CB 2.081 30.829 28.738 0.016 0.000 1.334 221 Q HN 0.644 nan 8.270 nan 0.000 0.423 222 R N 0.703 121.230 120.500 0.046 0.000 3.100 222 R HA -0.156 4.184 4.340 0.000 0.000 0.202 222 R C -2.397 173.916 176.300 0.021 0.000 0.896 222 R CA 0.315 56.450 56.100 0.058 0.000 0.814 222 R CB -1.520 28.839 30.300 0.099 0.000 1.021 222 R HN 0.487 nan 8.270 nan 0.000 0.313 223 P HA 0.097 nan 4.420 nan 0.000 0.265 223 P C 0.852 178.163 177.300 0.017 0.000 1.222 223 P CA 1.118 64.235 63.100 0.029 0.000 0.767 223 P CB 0.502 32.232 31.700 0.048 0.000 0.801 224 G N 2.596 111.385 108.800 -0.018 0.000 2.254 224 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 224 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 224 G C 0.239 175.068 174.900 -0.118 0.000 1.003 224 G CA -0.353 44.732 45.100 -0.026 0.000 0.622 224 G HN 0.527 nan 8.290 nan 0.000 0.507 225 E N 0.531 120.579 120.200 -0.254 0.000 2.447 225 E HA 0.426 4.776 4.350 0.000 0.000 0.259 225 E C 0.415 176.731 176.600 -0.474 0.000 1.196 225 E CA 0.312 56.294 56.400 -0.696 0.000 0.995 225 E CB 0.313 29.656 29.700 -0.595 0.000 0.974 225 E HN 0.443 nan 8.360 nan 0.000 0.465 226 R N 0.713 120.872 120.500 -0.568 0.000 2.548 226 R HA 0.285 4.625 4.340 0.000 0.000 0.280 226 R C -0.825 175.407 176.300 -0.112 0.000 1.061 226 R CA -0.782 55.217 56.100 -0.170 0.000 0.915 226 R CB 1.193 31.510 30.300 0.027 0.000 1.210 226 R HN 0.396 nan 8.270 nan 0.000 0.442 227 L N 2.921 124.114 121.223 -0.051 0.000 2.562 227 L HA -0.008 4.332 4.340 0.000 0.000 0.271 227 L C -0.070 176.829 176.870 0.050 0.000 1.167 227 L CA 0.779 55.609 54.840 -0.017 0.000 0.917 227 L CB 0.147 42.190 42.059 -0.027 0.000 1.187 227 L HN 0.526 nan 8.230 nan 0.000 0.482 228 D N 4.877 125.338 120.400 0.101 0.000 2.438 228 D HA 0.136 4.776 4.640 0.000 0.000 0.257 228 D C 0.930 177.269 176.300 0.064 0.000 1.148 228 D CA -0.368 53.706 54.000 0.124 0.000 0.902 228 D CB 1.129 42.074 40.800 0.242 0.000 1.062 228 D HN 0.436 nan 8.370 nan 0.000 0.518 229 L N 2.108 123.342 121.223 0.019 0.000 2.191 229 L HA -0.148 4.192 4.340 0.000 0.000 0.212 229 L C 2.315 179.182 176.870 -0.005 0.000 1.103 229 L CA 1.193 56.026 54.840 -0.011 0.000 0.769 229 L CB -0.165 41.883 42.059 -0.019 0.000 0.908 229 L HN 0.382 nan 8.230 nan 0.000 0.438 230 A N -0.501 122.322 122.820 0.005 0.000 1.897 230 A HA -0.237 4.083 4.320 0.000 0.000 0.215 230 A C 2.155 179.742 177.584 0.006 0.000 1.181 230 A CA 1.447 53.481 52.037 -0.005 0.000 0.620 230 A CB -0.385 18.607 19.000 -0.015 0.000 0.821 230 A HN 0.338 nan 8.150 nan 0.000 0.443 231 M N -0.500 119.124 119.600 0.040 0.000 2.460 231 M HA 0.062 4.543 4.480 0.000 0.000 0.263 231 M C 1.563 177.916 176.300 0.088 0.000 1.071 231 M CA 0.954 56.298 55.300 0.074 0.000 1.096 231 M CB -0.363 32.322 32.600 0.142 0.000 1.408 231 M HN 0.365 nan 8.290 nan 0.000 0.463 232 L N -0.796 120.448 121.223 0.035 0.000 2.162 232 L HA 0.101 4.441 4.340 0.000 0.000 0.205 232 L C 2.052 178.937 176.870 0.026 0.000 1.086 232 L CA 1.542 56.375 54.840 -0.011 0.000 0.778 232 L CB -1.013 40.976 42.059 -0.117 0.000 0.928 232 L HN 0.366 nan 8.230 nan 0.000 0.446 233 A N -0.319 122.506 122.820 0.009 0.000 1.968 233 A HA -0.020 4.300 4.320 0.000 0.000 0.217 233 A C 2.392 179.971 177.584 -0.009 0.000 1.169 233 A CA 1.358 53.397 52.037 0.003 0.000 0.638 233 A CB -0.438 18.554 19.000 -0.013 0.000 0.812 233 A HN 0.480 nan 8.150 nan 0.000 0.446 234 A N -0.152 122.656 122.820 -0.019 0.000 1.840 234 A HA -0.016 4.304 4.320 0.000 0.000 0.214 234 A C 2.033 179.595 177.584 -0.037 0.000 1.198 234 A CA 1.567 53.574 52.037 -0.050 0.000 0.608 234 A CB -0.628 18.334 19.000 -0.062 0.000 0.839 234 A HN 0.471 nan 8.150 nan 0.000 0.443 235 I N 0.050 120.622 120.570 0.004 0.000 2.361 235 I HA -0.200 3.970 4.170 0.000 0.000 0.251 235 I C 2.451 178.637 176.117 0.115 0.000 1.133 235 I CA 1.327 62.643 61.300 0.026 0.000 1.413 235 I CB -0.281 37.771 38.000 0.086 0.000 1.073 235 I HN 0.255 nan 8.210 nan 0.000 0.424 236 R N -0.540 120.021 120.500 0.101 0.000 2.090 236 R HA -0.096 4.244 4.340 0.000 0.000 0.228 236 R C 2.443 178.782 176.300 0.065 0.000 1.110 236 R CA 1.033 57.196 56.100 0.105 0.000 0.973 236 R CB -0.467 29.891 30.300 0.097 0.000 0.869 236 R HN 0.331 nan 8.270 nan 0.000 0.440 237 R N 1.106 121.616 120.500 0.017 0.000 2.073 237 R HA -0.118 4.222 4.340 0.000 0.000 0.234 237 R C 2.032 178.307 176.300 -0.042 0.000 1.134 237 R CA 1.470 57.559 56.100 -0.019 0.000 0.952 237 R CB -0.216 30.054 30.300 -0.050 0.000 0.850 237 R HN 0.044 nan 8.270 nan 0.000 0.433 238 V N 0.456 120.327 119.914 -0.072 0.000 2.220 238 V HA -0.289 3.831 4.120 0.000 0.000 0.246 238 V C 2.106 178.098 176.094 -0.171 0.000 1.049 238 V CA 2.012 64.216 62.300 -0.159 0.000 1.003 238 V CB -0.840 30.828 31.823 -0.259 0.000 0.634 238 V HN 0.329 nan 8.190 nan 0.000 0.444 239 Y N 1.383 121.633 120.300 -0.083 0.000 2.165 239 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 239 Y C 2.562 178.434 175.900 -0.046 0.000 1.155 239 Y CA 1.692 59.756 58.100 -0.059 0.000 1.164 239 Y CB -1.185 37.251 38.460 -0.039 0.000 0.978 239 Y HN 0.279 nan 8.280 nan 0.000 0.513 240 G N -0.032 108.830 108.800 0.104 0.000 2.476 240 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 240 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 240 G C 1.695 176.597 174.900 0.004 0.000 1.164 240 G CA 1.241 46.369 45.100 0.048 0.000 0.768 240 G HN 0.349 nan 8.290 nan 0.000 0.560 241 L N -0.353 120.848 121.223 -0.036 0.000 2.017 241 L HA -0.041 4.299 4.340 0.000 0.000 0.208 241 L C 2.734 179.552 176.870 -0.087 0.000 1.073 241 L CA 0.854 55.650 54.840 -0.074 0.000 0.745 241 L CB -0.542 41.447 42.059 -0.116 0.000 0.894 241 L HN 0.270 nan 8.230 nan 0.000 0.432 242 L N 0.400 121.561 121.223 -0.104 0.000 2.127 242 L HA -0.177 4.163 4.340 0.000 0.000 0.211 242 L C 2.566 179.405 176.870 -0.052 0.000 1.089 242 L CA 1.924 56.696 54.840 -0.112 0.000 0.757 242 L CB -0.668 41.303 42.059 -0.148 0.000 0.899 242 L HN 0.154 nan 8.230 nan 0.000 0.434 243 A N -0.280 122.535 122.820 -0.009 0.000 1.902 243 A HA -0.212 4.108 4.320 0.000 0.000 0.217 243 A C 2.053 179.638 177.584 0.003 0.000 1.181 243 A CA 1.873 53.914 52.037 0.008 0.000 0.623 243 A CB -0.754 18.264 19.000 0.029 0.000 0.818 243 A HN 0.604 nan 8.150 nan 0.000 0.443 244 N N -0.118 118.583 118.700 0.001 0.000 2.188 244 N HA -0.088 4.652 4.740 0.000 0.000 0.184 244 N C 1.706 177.246 175.510 0.051 0.000 1.018 244 N CA 1.842 54.907 53.050 0.025 0.000 0.858 244 N CB -1.014 37.479 38.487 0.010 0.000 0.989 244 N HN 0.501 nan 8.380 nan 0.000 0.426 245 T N 0.951 115.499 114.554 -0.010 0.000 2.684 245 T HA -0.078 4.272 4.350 0.000 0.000 0.267 245 T C 2.152 176.911 174.700 0.099 0.000 1.036 245 T CA 1.062 63.163 62.100 0.002 0.000 1.148 245 T CB -0.489 68.276 68.868 -0.172 0.000 0.863 245 T HN -0.018 nan 8.240 nan 0.000 0.436 246 V N 1.721 121.652 119.914 0.027 0.000 2.343 246 V HA -0.196 3.924 4.120 0.000 0.000 0.247 246 V C 2.626 178.748 176.094 0.046 0.000 1.051 246 V CA 1.651 63.960 62.300 0.015 0.000 1.036 246 V CB -0.601 31.194 31.823 -0.047 0.000 0.654 246 V HN 0.443 nan 8.190 nan 0.000 0.451 247 R N -1.269 119.267 120.500 0.060 0.000 2.092 247 R HA -0.154 4.186 4.340 0.000 0.000 0.231 247 R C 2.308 178.683 176.300 0.125 0.000 1.119 247 R CA 1.709 57.847 56.100 0.064 0.000 0.970 247 R CB -0.582 29.751 30.300 0.055 0.000 0.864 247 R HN 0.597 nan 8.270 nan 0.000 0.440 248 Y N 2.191 122.522 120.300 0.052 0.000 2.049 248 Y HA -0.216 4.335 4.550 0.000 0.000 0.277 248 Y C 2.051 178.011 175.900 0.100 0.000 1.143 248 Y CA 1.604 59.760 58.100 0.093 0.000 1.115 248 Y CB -0.472 38.079 38.460 0.152 0.000 0.975 248 Y HN -0.101 nan 8.280 nan 0.000 0.487 249 L N -0.011 121.364 121.223 0.254 0.000 2.187 249 L HA -0.279 4.061 4.340 0.000 0.000 0.213 249 L C 2.247 179.118 176.870 0.002 0.000 1.100 249 L CA 1.681 56.590 54.840 0.113 0.000 0.765 249 L CB -0.608 41.569 42.059 0.197 0.000 0.904 249 L HN 0.411 nan 8.230 nan 0.000 0.437 250 Q N -1.661 118.139 119.800 0.001 0.000 2.354 250 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 250 Q C 1.986 177.965 176.000 -0.036 0.000 0.933 250 Q CA 0.552 56.341 55.803 -0.024 0.000 0.901 250 Q CB 0.195 28.916 28.738 -0.028 0.000 1.007 250 Q HN 0.488 nan 8.270 nan 0.000 0.495 251 C N 0.177 119.449 119.300 -0.047 0.000 2.613 251 C HA 0.270 4.730 4.460 0.000 0.000 0.273 251 C C 1.493 176.427 174.990 -0.094 0.000 1.304 251 C CA 0.566 59.552 59.018 -0.053 0.000 1.702 251 C CB -0.980 26.743 27.740 -0.029 0.000 1.792 251 C HN 0.796 nan 8.230 nan 0.000 0.588 252 G N 0.279 109.004 108.800 -0.124 0.000 2.141 252 G HA2 -0.099 3.861 3.960 0.000 0.000 0.231 252 G HA3 -0.099 3.861 3.960 0.000 0.000 0.231 252 G C 0.333 175.095 174.900 -0.230 0.000 0.984 252 G CA -0.077 44.941 45.100 -0.136 0.000 0.660 252 G HN 0.785 nan 8.290 nan 0.000 0.525 253 G N -0.013 108.508 108.800 -0.465 0.000 2.398 253 G HA2 0.485 4.445 3.960 0.000 0.000 0.246 253 G HA3 0.485 4.445 3.960 0.000 0.000 0.246 253 G C 0.153 174.793 174.900 -0.434 0.000 1.289 253 G CA 0.956 45.587 45.100 -0.782 0.000 0.869 253 G HN 1.034 nan 8.290 nan 0.000 0.543 254 S N 2.594 118.195 115.700 -0.165 0.000 2.474 254 S HA 0.297 4.767 4.470 0.000 0.000 0.321 254 S C 1.093 175.747 174.600 0.091 0.000 1.080 254 S CA -0.954 57.227 58.200 -0.032 0.000 1.106 254 S CB 0.285 63.427 63.200 -0.095 0.000 0.984 254 S HN 0.720 nan 8.310 nan 0.000 0.464 255 W N 6.465 127.734 121.300 -0.053 0.000 2.374 255 W HA -0.139 4.521 4.660 0.000 0.000 0.288 255 W C 0.966 177.463 176.519 -0.037 0.000 1.218 255 W CA 0.590 57.825 57.345 -0.184 0.000 1.245 255 W CB -0.396 28.529 29.460 -0.892 0.000 1.126 255 W HN 0.649 nan 8.180 nan 0.000 0.545 256 R N 1.403 121.342 120.500 -0.936 0.000 2.075 256 R HA -0.171 4.169 4.340 0.000 0.000 0.232 256 R C 2.385 178.505 176.300 -0.300 0.000 1.126 256 R CA 2.309 57.847 56.100 -0.937 0.000 0.963 256 R CB -0.514 29.224 30.300 -0.936 0.000 0.858 256 R HN 0.429 nan 8.270 nan 0.000 0.435 257 E N 0.096 120.185 120.200 -0.185 0.000 2.347 257 E HA -0.133 4.217 4.350 0.000 0.000 0.196 257 E C 0.465 177.090 176.600 0.041 0.000 1.008 257 E CA 1.344 57.708 56.400 -0.060 0.000 0.852 257 E CB 0.198 29.865 29.700 -0.055 0.000 0.783 257 E HN 0.228 nan 8.360 nan 0.000 0.505 258 D N -0.263 120.208 120.400 0.120 0.000 2.423 258 D HA -0.038 4.602 4.640 0.000 0.000 0.212 258 D C 0.892 177.309 176.300 0.196 0.000 1.060 258 D CA 0.006 54.108 54.000 0.170 0.000 0.872 258 D CB -0.574 40.374 40.800 0.246 0.000 1.012 258 D HN 0.283 nan 8.370 nan 0.000 0.503 259 W N 2.187 123.533 121.300 0.077 0.000 2.296 259 W HA -0.205 4.455 4.660 0.000 0.000 0.282 259 W C 1.372 177.941 176.519 0.083 0.000 1.207 259 W CA 1.752 59.177 57.345 0.134 0.000 1.183 259 W CB -0.143 29.437 29.460 0.200 0.000 1.135 259 W HN 0.056 nan 8.180 nan 0.000 0.557 260 G N -0.469 108.392 108.800 0.102 0.000 2.985 260 G HA2 -0.118 3.842 3.960 0.000 0.000 0.209 260 G HA3 -0.118 3.842 3.960 0.000 0.000 0.209 260 G C 1.280 176.159 174.900 -0.035 0.000 1.165 260 G CA -0.008 45.099 45.100 0.011 0.000 0.776 260 G HN 0.386 nan 8.290 nan 0.000 0.541 261 Q N -0.234 119.548 119.800 -0.030 0.000 2.331 261 Q HA 0.184 4.524 4.340 0.000 0.000 0.203 261 Q C 2.107 178.099 176.000 -0.014 0.000 0.944 261 Q CA 0.225 56.045 55.803 0.028 0.000 0.892 261 Q CB -0.048 28.767 28.738 0.129 0.000 0.983 261 Q HN 0.449 nan 8.270 nan 0.000 0.482 262 L N 0.092 121.215 121.223 -0.166 0.000 2.456 262 L HA -0.060 4.280 4.340 0.000 0.000 0.224 262 L C 1.133 177.911 176.870 -0.153 0.000 1.148 262 L CA 0.602 55.318 54.840 -0.207 0.000 0.825 262 L CB 0.051 41.844 42.059 -0.443 0.000 0.937 262 L HN 0.048 nan 8.230 nan 0.000 0.450 263 S N -0.956 114.669 115.700 -0.124 0.000 2.730 263 S HA 0.511 4.981 4.470 0.000 0.000 0.244 263 S C 0.442 175.022 174.600 -0.034 0.000 1.022 263 S CA 0.091 58.245 58.200 -0.076 0.000 1.014 263 S CB 1.274 64.429 63.200 -0.076 0.000 0.963 263 S HN 0.476 nan 8.310 nan 0.000 0.540 281 R N 0.834 121.373 120.500 0.066 0.000 2.733 281 R HA 0.828 5.168 4.340 0.000 0.000 0.272 281 R C -2.986 173.410 176.300 0.159 0.000 1.029 281 R CA -1.275 54.890 56.100 0.108 0.000 0.888 281 R CB 0.578 30.934 30.300 0.093 0.000 1.251 281 R HN 0.320 nan 8.270 nan 0.000 0.464 282 P HA 0.187 nan 4.420 nan 0.000 0.281 282 P C -1.101 176.347 177.300 0.247 0.000 1.249 282 P CA -0.557 62.659 63.100 0.193 0.000 0.810 282 P CB 0.548 32.335 31.700 0.145 0.000 1.008 283 H N 2.111 121.238 119.070 0.095 0.000 2.897 283 H HA 0.035 4.592 4.556 0.000 0.000 0.347 283 H C 1.123 176.459 175.328 0.014 0.000 1.068 283 H CA 0.066 56.159 56.048 0.076 0.000 1.426 283 H CB 0.778 30.560 29.762 0.034 0.000 1.410 283 H HN 0.445 nan 8.280 nan 0.000 0.597 284 I N 3.856 124.103 120.570 -0.538 0.000 2.657 284 I HA -0.156 4.014 4.170 0.000 0.000 0.261 284 I C 1.932 177.784 176.117 -0.442 0.000 1.212 284 I CA 1.428 62.426 61.300 -0.504 0.000 1.453 284 I CB -0.281 37.539 38.000 -0.301 0.000 1.092 284 I HN 0.780 nan 8.210 nan 0.000 0.452 285 G N -0.368 108.065 108.800 -0.612 0.000 2.848 285 G HA2 -0.093 3.867 3.960 0.000 0.000 0.208 285 G HA3 -0.093 3.867 3.960 0.000 0.000 0.208 285 G C 0.473 175.323 174.900 -0.083 0.000 1.152 285 G CA 0.202 45.172 45.100 -0.216 0.000 0.789 285 G HN 0.392 nan 8.290 nan 0.000 0.531 286 D N 0.947 121.294 120.400 -0.089 0.000 2.892 286 D HA 0.172 4.812 4.640 0.000 0.000 0.291 286 D C 0.645 176.889 176.300 -0.093 0.000 1.341 286 D CA 0.109 54.083 54.000 -0.044 0.000 0.844 286 D CB 0.524 41.343 40.800 0.030 0.000 1.093 286 D HN 0.356 nan 8.370 nan 0.000 0.480 287 T N -3.656 110.811 114.554 -0.145 0.000 2.812 287 T HA 0.413 4.763 4.350 0.000 0.000 0.294 287 T C 0.873 175.444 174.700 -0.215 0.000 1.159 287 T CA -0.730 61.252 62.100 -0.196 0.000 1.008 287 T CB 1.050 69.762 68.868 -0.260 0.000 1.289 287 T HN -0.100 nan 8.240 nan 0.000 0.514 288 L N 0.123 121.137 121.223 -0.348 0.000 2.610 288 L HA 0.172 4.512 4.340 0.000 0.000 0.232 288 L C 1.485 178.263 176.870 -0.153 0.000 1.149 288 L CA 0.496 55.168 54.840 -0.279 0.000 0.872 288 L CB -0.666 41.227 42.059 -0.276 0.000 0.992 288 L HN 0.578 nan 8.230 nan 0.000 0.447 289 F N -1.052 118.929 119.950 0.052 0.000 2.234 289 F HA -0.133 4.394 4.527 0.000 0.000 0.296 289 F C 2.757 178.632 175.800 0.126 0.000 1.089 289 F CA 1.180 59.282 58.000 0.171 0.000 1.343 289 F CB -1.156 37.899 39.000 0.092 0.000 1.040 289 F HN -0.059 nan 8.300 nan 0.000 0.498 290 T N 0.457 115.066 114.554 0.091 0.000 2.869 290 T HA -0.156 4.194 4.350 0.000 0.000 0.270 290 T C 1.968 176.596 174.700 -0.120 0.000 1.082 290 T CA 1.148 63.199 62.100 -0.081 0.000 1.123 290 T CB -0.399 68.394 68.868 -0.125 0.000 0.856 290 T HN 0.191 nan 8.240 nan 0.000 0.499 291 L N -0.701 120.389 121.223 -0.221 0.000 2.156 291 L HA 0.121 4.462 4.340 0.000 0.000 0.208 291 L C 1.150 177.729 176.870 -0.484 0.000 1.095 291 L CA 0.802 55.397 54.840 -0.410 0.000 0.770 291 L CB -0.309 41.298 42.059 -0.753 0.000 0.914 291 L HN 0.270 nan 8.230 nan 0.000 0.439 292 F N -0.541 119.461 119.950 0.086 0.000 2.757 292 F HA 0.153 4.680 4.527 0.000 0.000 0.292 292 F C 1.613 177.557 175.800 0.241 0.000 1.204 292 F CA 0.065 58.113 58.000 0.080 0.000 1.417 292 F CB -0.551 38.464 39.000 0.025 0.000 1.001 292 F HN -0.138 nan 8.300 nan 0.000 0.508 293 R N 0.885 121.504 120.500 0.198 0.000 2.568 293 R HA 0.394 4.734 4.340 0.000 0.000 0.288 293 R C 0.335 176.696 176.300 0.101 0.000 1.077 293 R CA -0.293 55.908 56.100 0.168 0.000 1.102 293 R CB -0.045 30.218 30.300 -0.061 0.000 1.278 293 R HN 0.208 nan 8.270 nan 0.000 0.560 294 A N 1.966 124.829 122.820 0.071 0.000 2.444 294 A HA 0.192 4.512 4.320 0.000 0.000 0.273 294 A C -1.424 176.172 177.584 0.019 0.000 1.136 294 A CA -1.225 50.823 52.037 0.019 0.000 0.799 294 A CB 0.292 19.226 19.000 -0.110 0.000 1.081 294 A HN 0.140 nan 8.150 nan 0.000 0.509 295 P HA -0.255 nan 4.420 nan 0.000 0.218 295 P C 0.744 178.067 177.300 0.037 0.000 1.150 295 P CA 1.726 64.852 63.100 0.044 0.000 0.841 295 P CB 0.241 31.964 31.700 0.039 0.000 0.784 296 E N -0.319 119.880 120.200 -0.002 0.000 2.204 296 E HA -0.111 4.239 4.350 0.000 0.000 0.195 296 E C 2.101 178.670 176.600 -0.051 0.000 0.990 296 E CA 0.858 57.247 56.400 -0.019 0.000 0.821 296 E CB -0.698 28.961 29.700 -0.068 0.000 0.750 296 E HN 0.321 nan 8.360 nan 0.000 0.477 297 L N 0.207 121.343 121.223 -0.146 0.000 2.341 297 L HA 0.079 4.419 4.340 0.000 0.000 0.214 297 L C 0.551 177.538 176.870 0.194 0.000 1.115 297 L CA 0.008 54.694 54.840 -0.256 0.000 0.820 297 L CB -0.221 41.641 42.059 -0.328 0.000 0.944 297 L HN 0.044 nan 8.230 nan 0.000 0.452 298 L N 0.232 121.532 121.223 0.128 0.000 2.350 298 L HA 0.476 4.817 4.340 0.000 0.000 0.275 298 L C 0.582 177.450 176.870 -0.004 0.000 1.099 298 L CA -0.580 54.303 54.840 0.072 0.000 0.808 298 L CB 0.822 42.932 42.059 0.086 0.000 1.149 298 L HN -0.054 nan 8.230 nan 0.000 0.442 299 A N 3.477 126.137 122.820 -0.267 0.000 2.332 299 A HA 0.383 4.703 4.320 0.000 0.000 0.258 299 A C -1.587 175.941 177.584 -0.093 0.000 1.087 299 A CA -1.202 50.614 52.037 -0.367 0.000 0.802 299 A CB -0.027 18.617 19.000 -0.594 0.000 1.042 299 A HN 0.640 nan 8.150 nan 0.000 0.489 300 P HA -0.185 nan 4.420 nan 0.000 0.218 300 P C 0.445 177.742 177.300 -0.004 0.000 1.146 300 P CA 1.975 65.082 63.100 0.012 0.000 0.820 300 P CB -0.089 31.629 31.700 0.030 0.000 0.778 301 N N -2.344 116.338 118.700 -0.030 0.000 2.279 301 N HA 0.220 4.960 4.740 0.000 0.000 0.226 301 N C 1.119 176.621 175.510 -0.013 0.000 1.126 301 N CA 0.315 53.353 53.050 -0.020 0.000 0.846 301 N CB -0.575 37.895 38.487 -0.028 0.000 1.050 301 N HN 0.082 nan 8.380 nan 0.000 0.502 302 G N -0.665 108.131 108.800 -0.007 0.000 2.304 302 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 302 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 302 G C -0.020 174.908 174.900 0.046 0.000 1.014 302 G CA 0.414 45.532 45.100 0.029 0.000 0.619 302 G HN 0.490 nan 8.290 nan 0.000 0.525 303 D N -0.099 120.289 120.400 -0.020 0.000 2.341 303 D HA 0.369 5.009 4.640 0.000 0.000 0.235 303 D C 0.485 176.737 176.300 -0.080 0.000 1.265 303 D CA 0.090 54.064 54.000 -0.043 0.000 0.888 303 D CB 0.624 41.344 40.800 -0.134 0.000 1.192 303 D HN 0.338 nan 8.370 nan 0.000 0.462 304 L N 1.989 123.161 121.223 -0.086 0.000 2.287 304 L HA 0.251 4.592 4.340 0.000 0.000 0.287 304 L C -1.052 175.752 176.870 -0.111 0.000 1.022 304 L CA -0.597 54.211 54.840 -0.053 0.000 0.814 304 L CB 0.601 42.575 42.059 -0.142 0.000 1.217 304 L HN 0.189 nan 8.230 nan 0.000 0.420 305 Y N 4.106 124.441 120.300 0.058 0.000 2.597 305 Y HA 0.004 4.554 4.550 0.000 0.000 0.336 305 Y C 1.830 177.492 175.900 -0.396 0.000 1.216 305 Y CA 0.474 58.488 58.100 -0.143 0.000 1.463 305 Y CB 0.307 38.679 38.460 -0.148 0.000 1.303 305 Y HN 0.646 nan 8.280 nan 0.000 0.576 306 N N 1.193 119.647 118.700 -0.410 0.000 2.272 306 N HA -0.154 4.587 4.740 0.000 0.000 0.185 306 N C 1.664 176.406 175.510 -1.280 0.000 1.014 306 N CA 1.562 53.981 53.050 -1.052 0.000 0.870 306 N CB -0.043 37.645 38.487 -1.332 0.000 0.975 306 N HN 0.492 nan 8.380 nan 0.000 0.433 307 V N 0.060 119.498 119.914 -0.794 0.000 2.270 307 V HA -0.189 3.931 4.120 0.000 0.000 0.245 307 V C 1.944 177.805 176.094 -0.390 0.000 1.043 307 V CA 1.506 63.502 62.300 -0.508 0.000 1.014 307 V CB -1.151 30.241 31.823 -0.719 0.000 0.645 307 V HN -0.001 nan 8.190 nan 0.000 0.447 308 F N 1.926 121.815 119.950 -0.102 0.000 2.113 308 F HA 0.085 4.612 4.527 0.000 0.000 0.297 308 F C 2.703 178.401 175.800 -0.171 0.000 1.103 308 F CA 0.916 58.843 58.000 -0.122 0.000 1.248 308 F CB -1.623 37.321 39.000 -0.093 0.000 0.999 308 F HN 0.129 nan 8.300 nan 0.000 0.475 309 A N -0.349 122.427 122.820 -0.074 0.000 2.024 309 A HA -0.192 4.128 4.320 0.000 0.000 0.220 309 A C 2.019 179.680 177.584 0.128 0.000 1.164 309 A CA 1.462 53.509 52.037 0.016 0.000 0.643 309 A CB -1.116 17.831 19.000 -0.089 0.000 0.806 309 A HN 0.510 nan 8.150 nan 0.000 0.451 310 W N -0.734 120.602 121.300 0.061 0.000 2.494 310 W HA 0.161 4.821 4.660 0.000 0.000 0.286 310 W C 2.762 179.290 176.519 0.015 0.000 1.218 310 W CA 0.329 57.698 57.345 0.040 0.000 1.313 310 W CB -1.134 28.315 29.460 -0.018 0.000 1.105 310 W HN 0.422 nan 8.180 nan 0.000 0.561 311 A N 0.590 123.521 122.820 0.185 0.000 1.917 311 A HA -0.197 4.123 4.320 0.000 0.000 0.219 311 A C 2.123 179.695 177.584 -0.021 0.000 1.182 311 A CA 1.706 53.775 52.037 0.054 0.000 0.633 311 A CB -1.053 17.948 19.000 0.001 0.000 0.819 311 A HN 0.228 nan 8.150 nan 0.000 0.448 312 L N -0.820 120.354 121.223 -0.082 0.000 2.141 312 L HA -0.160 4.180 4.340 0.000 0.000 0.209 312 L C 2.010 178.936 176.870 0.094 0.000 1.094 312 L CA 1.263 55.994 54.840 -0.182 0.000 0.763 312 L CB -0.740 40.895 42.059 -0.705 0.000 0.908 312 L HN 0.291 nan 8.230 nan 0.000 0.437 313 D N -0.090 120.481 120.400 0.285 0.000 2.117 313 D HA -0.145 4.496 4.640 0.000 0.000 0.197 313 D C 2.319 178.746 176.300 0.212 0.000 0.987 313 D CA 1.018 55.231 54.000 0.354 0.000 0.829 313 D CB -0.167 40.843 40.800 0.350 0.000 0.961 313 D HN 0.030 nan 8.370 nan 0.000 0.460 314 V N 1.081 121.082 119.914 0.145 0.000 2.220 314 V HA -0.245 3.875 4.120 0.000 0.000 0.246 314 V C 2.571 178.711 176.094 0.076 0.000 1.049 314 V CA 1.483 63.834 62.300 0.086 0.000 1.003 314 V CB -0.689 31.166 31.823 0.053 0.000 0.634 314 V HN 0.163 nan 8.190 nan 0.000 0.444 315 L N 0.798 122.048 121.223 0.044 0.000 2.085 315 L HA -0.275 4.066 4.340 0.000 0.000 0.218 315 L C 2.302 179.221 176.870 0.082 0.000 1.080 315 L CA 2.722 57.568 54.840 0.011 0.000 0.776 315 L CB -0.905 41.107 42.059 -0.078 0.000 0.891 315 L HN 0.276 nan 8.230 nan 0.000 0.437 316 A N 0.083 123.029 122.820 0.210 0.000 1.854 316 A HA -0.207 4.113 4.320 0.000 0.000 0.214 316 A C 2.206 179.888 177.584 0.164 0.000 1.192 316 A CA 1.818 54.028 52.037 0.288 0.000 0.611 316 A CB -0.629 18.625 19.000 0.423 0.000 0.832 316 A HN 0.668 nan 8.150 nan 0.000 0.442 317 K N -0.976 119.501 120.400 0.128 0.000 2.209 317 K HA -0.118 4.202 4.320 0.000 0.000 0.204 317 K C 1.910 178.536 176.600 0.044 0.000 1.048 317 K CA 1.059 57.392 56.287 0.077 0.000 0.940 317 K CB -0.233 32.304 32.500 0.062 0.000 0.729 317 K HN 0.200 nan 8.250 nan 0.000 0.451 318 R N 1.328 121.852 120.500 0.040 0.000 2.061 318 R HA 0.021 4.361 4.340 0.000 0.000 0.230 318 R C 2.490 178.777 176.300 -0.021 0.000 1.140 318 R CA 1.224 57.329 56.100 0.010 0.000 0.940 318 R CB -0.844 29.461 30.300 0.009 0.000 0.839 318 R HN 0.294 nan 8.270 nan 0.000 0.429 319 L N 0.315 121.526 121.223 -0.020 0.000 2.027 319 L HA -0.041 4.299 4.340 0.000 0.000 0.206 319 L C 2.838 179.677 176.870 -0.051 0.000 1.074 319 L CA 0.923 55.731 54.840 -0.053 0.000 0.745 319 L CB -0.608 41.422 42.059 -0.047 0.000 0.898 319 L HN 0.171 nan 8.230 nan 0.000 0.433 320 R N 0.870 121.369 120.500 -0.002 0.000 2.153 320 R HA -0.222 4.118 4.340 0.000 0.000 0.252 320 R C 2.108 178.359 176.300 -0.081 0.000 1.158 320 R CA 2.104 58.196 56.100 -0.013 0.000 0.975 320 R CB -0.286 30.030 30.300 0.027 0.000 0.871 320 R HN 0.507 nan 8.270 nan 0.000 0.450 321 S N -0.841 114.804 115.700 -0.091 0.000 2.631 321 S HA 0.147 4.618 4.470 0.000 0.000 0.217 321 S C 0.912 175.347 174.600 -0.275 0.000 0.958 321 S CA -0.345 57.767 58.200 -0.147 0.000 0.920 321 S CB 0.026 63.186 63.200 -0.066 0.000 0.776 321 S HN 0.133 nan 8.310 nan 0.000 0.517 322 M N 1.842 121.286 119.600 -0.261 0.000 2.291 322 M HA 0.336 4.816 4.480 0.000 0.000 0.324 322 M C -0.775 175.267 176.300 -0.429 0.000 1.148 322 M CA -0.203 54.933 55.300 -0.273 0.000 1.104 322 M CB 0.651 33.142 32.600 -0.182 0.000 1.483 322 M HN 0.263 nan 8.290 nan 0.000 0.467 323 H N -0.019 119.016 119.070 -0.058 0.000 2.638 323 H HA 0.504 5.060 4.556 0.000 0.000 0.317 323 H C -1.046 174.122 175.328 -0.266 0.000 1.006 323 H CA -0.584 55.353 56.048 -0.185 0.000 1.222 323 H CB 1.458 31.236 29.762 0.027 0.000 1.419 323 H HN 0.349 nan 8.280 nan 0.000 0.489 324 V N 5.367 125.039 119.914 -0.403 0.000 2.459 324 V HA 0.576 4.696 4.120 0.000 0.000 0.295 324 V C -1.488 174.312 176.094 -0.490 0.000 1.029 324 V CA -0.574 61.580 62.300 -0.243 0.000 0.874 324 V CB 0.385 32.142 31.823 -0.109 0.000 0.985 324 V HN 0.566 nan 8.190 nan 0.000 0.438 325 F N 6.514 126.502 119.950 0.062 0.000 2.540 325 F HA 0.641 5.168 4.527 0.000 0.000 0.317 325 F C -0.126 175.687 175.800 0.021 0.000 1.104 325 F CA -1.133 56.891 58.000 0.041 0.000 0.913 325 F CB 1.699 40.721 39.000 0.037 0.000 1.170 325 F HN 0.196 nan 8.300 nan 0.000 0.450 326 I N 4.313 124.981 120.570 0.163 0.000 2.325 326 I HA 0.267 4.437 4.170 0.000 0.000 0.291 326 I C -0.558 175.571 176.117 0.020 0.000 1.019 326 I CA -0.724 60.622 61.300 0.077 0.000 1.302 326 I CB 1.020 39.047 38.000 0.045 0.000 1.401 326 I HN 0.387 nan 8.210 nan 0.000 0.485 327 L N 6.785 127.973 121.223 -0.059 0.000 2.298 327 L HA 0.414 4.754 4.340 0.000 0.000 0.284 327 L C -0.325 176.378 176.870 -0.279 0.000 1.013 327 L CA -0.381 54.329 54.840 -0.216 0.000 0.824 327 L CB 1.121 42.954 42.059 -0.376 0.000 1.221 327 L HN 0.518 nan 8.230 nan 0.000 0.418 328 D N 3.242 123.531 120.400 -0.185 0.000 2.342 328 D HA 0.016 4.656 4.640 0.000 0.000 0.260 328 D C 0.095 176.312 176.300 -0.140 0.000 1.278 328 D CA 0.435 54.372 54.000 -0.105 0.000 0.910 328 D CB 0.422 41.191 40.800 -0.051 0.000 1.079 328 D HN 0.513 nan 8.370 nan 0.000 0.496 329 Y N 1.605 121.892 120.300 -0.021 0.000 2.511 329 Y HA 0.068 4.618 4.550 0.000 0.000 0.279 329 Y C 1.068 176.960 175.900 -0.013 0.000 1.157 329 Y CA 0.039 58.126 58.100 -0.021 0.000 1.300 329 Y CB 0.246 38.683 38.460 -0.039 0.000 1.052 329 Y HN 0.451 nan 8.280 nan 0.000 0.529 330 D N 2.106 122.575 120.400 0.115 0.000 2.551 330 D HA 0.056 4.696 4.640 0.000 0.000 0.223 330 D C -0.621 175.709 176.300 0.050 0.000 1.144 330 D CA 0.257 54.301 54.000 0.074 0.000 1.025 330 D CB -0.446 40.383 40.800 0.049 0.000 1.085 330 D HN 0.501 nan 8.370 nan 0.000 0.506 331 Q N 0.279 120.114 119.800 0.058 0.000 2.774 331 Q HA 0.111 4.451 4.340 0.000 0.000 0.232 331 Q C -1.059 174.969 176.000 0.047 0.000 0.985 331 Q CA -0.909 54.916 55.803 0.037 0.000 1.058 331 Q CB 0.021 28.769 28.738 0.016 0.000 1.789 331 Q HN 0.134 nan 8.270 nan 0.000 0.487 332 S N 2.776 118.497 115.700 0.036 0.000 2.550 332 S HA 0.229 4.699 4.470 0.000 0.000 0.285 332 S C -1.630 172.992 174.600 0.036 0.000 1.326 332 S CA -0.331 57.890 58.200 0.036 0.000 1.037 332 S CB -0.340 62.874 63.200 0.023 0.000 0.838 332 S HN 0.628 nan 8.310 nan 0.000 0.519 333 P HA 0.013 nan 4.420 nan 0.000 0.272 333 P C 1.079 178.390 177.300 0.018 0.000 1.210 333 P CA 1.273 64.395 63.100 0.037 0.000 0.789 333 P CB -0.135 31.582 31.700 0.029 0.000 0.849 334 A N 0.845 123.671 122.820 0.009 0.000 2.066 334 A HA -0.290 4.030 4.320 0.000 0.000 0.231 334 A C 2.077 179.655 177.584 -0.009 0.000 0.465 334 A CA 2.496 54.530 52.037 -0.005 0.000 1.110 334 A CB -2.920 16.077 19.000 -0.006 0.000 1.434 334 A HN 0.701 nan 8.150 nan 0.000 0.706 335 G N -2.003 106.796 108.800 -0.002 0.000 2.432 335 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 335 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 335 G C 1.519 176.406 174.900 -0.022 0.000 1.135 335 G CA 2.007 47.102 45.100 -0.008 0.000 0.767 335 G HN 1.018 nan 8.290 nan 0.000 0.550 336 C N -0.502 118.790 119.300 -0.013 0.000 2.519 336 C HA 0.230 4.690 4.460 0.000 0.000 0.281 336 C C 2.748 177.705 174.990 -0.055 0.000 1.331 336 C CA 0.349 59.336 59.018 -0.051 0.000 1.725 336 C CB -0.396 27.352 27.740 0.013 0.000 2.079 336 C HN 0.432 nan 8.230 nan 0.000 0.496 337 R N 1.623 122.111 120.500 -0.020 0.000 2.117 337 R HA -0.155 4.185 4.340 0.000 0.000 0.243 337 R C 1.538 177.812 176.300 -0.043 0.000 1.143 337 R CA 1.759 57.842 56.100 -0.029 0.000 0.968 337 R CB -0.942 29.344 30.300 -0.023 0.000 0.863 337 R HN 0.576 nan 8.270 nan 0.000 0.444 338 D N -0.068 120.308 120.400 -0.039 0.000 2.078 338 D HA -0.127 4.514 4.640 0.000 0.000 0.193 338 D C 1.688 177.957 176.300 -0.051 0.000 0.990 338 D CA 1.689 55.665 54.000 -0.040 0.000 0.827 338 D CB -0.078 40.704 40.800 -0.031 0.000 0.975 338 D HN 0.325 nan 8.370 nan 0.000 0.451 339 A N 1.120 123.903 122.820 -0.061 0.000 1.986 339 A HA -0.193 4.127 4.320 0.000 0.000 0.220 339 A C 2.122 179.654 177.584 -0.086 0.000 1.171 339 A CA 1.001 52.994 52.037 -0.073 0.000 0.640 339 A CB -0.606 18.338 19.000 -0.094 0.000 0.811 339 A HN 0.230 nan 8.150 nan 0.000 0.451 340 L N -0.578 120.590 121.223 -0.091 0.000 2.093 340 L HA -0.030 4.310 4.340 0.000 0.000 0.208 340 L C 2.196 179.014 176.870 -0.086 0.000 1.085 340 L CA 1.495 56.281 54.840 -0.090 0.000 0.755 340 L CB -0.551 41.466 42.059 -0.071 0.000 0.904 340 L HN 0.420 nan 8.230 nan 0.000 0.435 341 L N -1.344 119.836 121.223 -0.071 0.000 2.240 341 L HA -0.124 4.216 4.340 0.000 0.000 0.211 341 L C 2.540 179.367 176.870 -0.071 0.000 1.106 341 L CA 0.436 55.235 54.840 -0.068 0.000 0.793 341 L CB -0.369 41.658 42.059 -0.053 0.000 0.927 341 L HN 0.316 nan 8.230 nan 0.000 0.446 342 Q N 0.002 119.762 119.800 -0.066 0.000 2.079 342 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 342 Q C 2.343 178.300 176.000 -0.073 0.000 0.974 342 Q CA 1.293 57.062 55.803 -0.057 0.000 0.840 342 Q CB -0.247 28.465 28.738 -0.043 0.000 0.898 342 Q HN 0.522 nan 8.270 nan 0.000 0.430 343 L N 0.368 121.531 121.223 -0.101 0.000 2.046 343 L HA -0.163 4.177 4.340 0.000 0.000 0.208 343 L C 2.260 178.976 176.870 -0.257 0.000 1.077 343 L CA 1.370 56.116 54.840 -0.157 0.000 0.747 343 L CB -1.066 40.883 42.059 -0.183 0.000 0.896 343 L HN 0.179 nan 8.230 nan 0.000 0.432 344 T N -0.356 114.064 114.554 -0.222 0.000 2.837 344 T HA -0.232 4.118 4.350 0.000 0.000 0.266 344 T C 2.026 176.630 174.700 -0.161 0.000 1.077 344 T CA 1.649 63.625 62.100 -0.206 0.000 1.133 344 T CB -0.248 68.545 68.868 -0.125 0.000 0.830 344 T HN 0.379 nan 8.240 nan 0.000 0.512 345 S N 0.570 116.200 115.700 -0.116 0.000 2.382 345 S HA -0.017 4.454 4.470 0.000 0.000 0.228 345 S C 2.259 176.834 174.600 -0.042 0.000 1.027 345 S CA 1.126 59.289 58.200 -0.062 0.000 0.991 345 S CB -0.398 62.782 63.200 -0.034 0.000 0.823 345 S HN 0.680 nan 8.310 nan 0.000 0.469 346 G N 0.389 109.164 108.800 -0.041 0.000 3.126 346 G HA2 0.296 4.256 3.960 0.000 0.000 0.224 346 G HA3 0.296 4.256 3.960 0.000 0.000 0.224 346 G C 0.312 175.262 174.900 0.083 0.000 1.142 346 G CA -0.392 44.748 45.100 0.067 0.000 0.759 346 G HN 0.300 nan 8.290 nan 0.000 0.550 347 M N 1.528 121.047 119.600 -0.136 0.000 2.245 347 M HA 0.179 4.659 4.480 0.000 0.000 0.344 347 M C -0.051 176.206 176.300 -0.072 0.000 1.170 347 M CA 0.035 55.256 55.300 -0.131 0.000 1.135 347 M CB 1.565 33.977 32.600 -0.312 0.000 1.574 347 M HN -0.220 nan 8.290 nan 0.000 0.452 348 V N 2.962 122.801 119.914 -0.125 0.000 2.607 348 V HA 0.176 4.296 4.120 0.000 0.000 0.289 348 V C 0.192 176.239 176.094 -0.078 0.000 1.053 348 V CA -0.620 61.584 62.300 -0.159 0.000 0.996 348 V CB 0.854 32.473 31.823 -0.339 0.000 0.995 348 V HN 0.801 nan 8.190 nan 0.000 0.476 349 Q N 1.756 121.519 119.800 -0.062 0.000 2.195 349 Q HA 0.730 5.070 4.340 0.000 0.000 0.250 349 Q C -0.183 175.783 176.000 -0.056 0.000 0.988 349 Q CA -0.670 55.111 55.803 -0.036 0.000 0.911 349 Q CB 2.193 30.915 28.738 -0.027 0.000 1.258 349 Q HN 0.962 nan 8.270 nan 0.000 0.475 350 T N -2.871 111.664 114.554 -0.032 0.000 2.883 350 T HA 0.460 4.810 4.350 0.000 0.000 0.296 350 T C -0.828 173.865 174.700 -0.012 0.000 1.117 350 T CA -0.831 61.235 62.100 -0.057 0.000 1.006 350 T CB 1.065 69.950 68.868 0.028 0.000 1.191 350 T HN 0.545 nan 8.240 nan 0.000 0.508 351 H N -0.675 118.423 119.070 0.048 0.000 2.495 351 H HA 0.618 5.174 4.556 0.000 0.000 0.350 351 H C 0.570 175.932 175.328 0.057 0.000 1.202 351 H CA -1.040 55.034 56.048 0.044 0.000 1.322 351 H CB 1.462 31.247 29.762 0.038 0.000 1.544 351 H HN 0.692 nan 8.280 nan 0.000 0.565 352 V N -0.365 119.665 119.914 0.194 0.000 2.863 352 V HA 0.157 4.277 4.120 0.000 0.000 0.307 352 V C 0.798 176.975 176.094 0.138 0.000 1.061 352 V CA -0.545 61.842 62.300 0.145 0.000 1.024 352 V CB 1.540 33.421 31.823 0.096 0.000 1.049 352 V HN 0.877 nan 8.190 nan 0.000 0.471 353 T N 1.664 116.306 114.554 0.148 0.000 2.896 353 T HA 0.068 4.418 4.350 0.000 0.000 0.263 353 T C 0.832 175.591 174.700 0.099 0.000 1.050 353 T CA 1.582 63.754 62.100 0.120 0.000 1.140 353 T CB -0.243 68.694 68.868 0.114 0.000 0.877 353 T HN 1.073 nan 8.240 nan 0.000 0.457 354 T N -1.151 113.473 114.554 0.117 0.000 2.930 354 T HA 0.459 4.809 4.350 0.000 0.000 0.290 354 T C -2.355 172.373 174.700 0.047 0.000 1.052 354 T CA -1.963 60.185 62.100 0.081 0.000 1.017 354 T CB 1.890 70.820 68.868 0.104 0.000 1.137 354 T HN -0.275 nan 8.240 nan 0.000 0.511 355 P HA 0.042 nan 4.420 nan 0.000 0.213 355 P C 1.514 178.814 177.300 0.000 0.000 1.170 355 P CA 1.232 64.338 63.100 0.010 0.000 0.902 355 P CB -0.391 31.313 31.700 0.008 0.000 0.789 356 G N -1.245 107.556 108.800 0.002 0.000 3.234 356 G HA2 -0.030 3.930 3.960 0.000 0.000 0.221 356 G HA3 -0.030 3.930 3.960 0.000 0.000 0.221 356 G C 1.275 176.133 174.900 -0.069 0.000 1.229 356 G CA 0.054 45.142 45.100 -0.020 0.000 0.909 356 G HN 0.136 nan 8.290 nan 0.000 0.510 357 S N 0.554 116.210 115.700 -0.074 0.000 2.335 357 S HA -0.069 4.401 4.470 0.000 0.000 0.216 357 S C 2.410 176.861 174.600 -0.248 0.000 1.032 357 S CA 0.443 58.511 58.200 -0.220 0.000 1.000 357 S CB -0.139 63.032 63.200 -0.049 0.000 0.928 357 S HN 0.303 nan 8.310 nan 0.000 0.434 358 I N 2.344 122.848 120.570 -0.110 0.000 2.121 358 I HA -0.207 3.963 4.170 0.000 0.000 0.243 358 I C -0.814 175.248 176.117 -0.091 0.000 1.047 358 I CA 1.930 63.183 61.300 -0.078 0.000 1.308 358 I CB -2.834 35.145 38.000 -0.035 0.000 1.015 358 I HN 0.245 nan 8.210 nan 0.000 0.410 359 P HA -0.098 nan 4.420 nan 0.000 0.215 359 P C 1.801 179.055 177.300 -0.076 0.000 1.153 359 P CA 1.731 64.793 63.100 -0.064 0.000 0.853 359 P CB -0.140 31.532 31.700 -0.047 0.000 0.788 360 T N -0.421 114.058 114.554 -0.125 0.000 2.746 360 T HA -0.095 4.255 4.350 0.000 0.000 0.267 360 T C 1.743 176.379 174.700 -0.107 0.000 1.039 360 T CA 1.136 63.165 62.100 -0.118 0.000 1.142 360 T CB -0.952 67.789 68.868 -0.212 0.000 0.866 360 T HN 0.077 nan 8.240 nan 0.000 0.444 361 I N 0.484 120.950 120.570 -0.174 0.000 2.361 361 I HA -0.161 4.009 4.170 0.000 0.000 0.251 361 I C 2.736 178.822 176.117 -0.052 0.000 1.133 361 I CA 0.490 61.741 61.300 -0.082 0.000 1.413 361 I CB -0.438 37.516 38.000 -0.076 0.000 1.073 361 I HN 0.340 nan 8.210 nan 0.000 0.424 362 C N 1.113 120.378 119.300 -0.059 0.000 2.462 362 C HA -0.181 4.279 4.460 0.000 0.000 0.278 362 C C 2.456 177.424 174.990 -0.037 0.000 1.253 362 C CA 1.430 60.418 59.018 -0.051 0.000 1.713 362 C CB -0.922 26.792 27.740 -0.043 0.000 2.049 362 C HN 0.501 nan 8.230 nan 0.000 0.477 363 D N 0.269 120.655 120.400 -0.023 0.000 2.158 363 D HA -0.158 4.483 4.640 0.000 0.000 0.197 363 D C 1.822 178.130 176.300 0.013 0.000 0.995 363 D CA 0.965 54.962 54.000 -0.004 0.000 0.846 363 D CB -0.368 40.433 40.800 0.002 0.000 0.941 363 D HN 0.357 nan 8.370 nan 0.000 0.456 364 L N 0.446 121.682 121.223 0.021 0.000 2.012 364 L HA -0.131 4.209 4.340 0.000 0.000 0.210 364 L C 2.069 178.966 176.870 0.044 0.000 1.073 364 L CA 1.855 56.730 54.840 0.058 0.000 0.748 364 L CB -0.601 41.507 42.059 0.081 0.000 0.891 364 L HN 0.037 nan 8.230 nan 0.000 0.431 365 A N -0.883 121.913 122.820 -0.040 0.000 2.067 365 A HA -0.139 4.182 4.320 0.000 0.000 0.219 365 A C 2.305 179.856 177.584 -0.055 0.000 1.158 365 A CA 1.369 53.330 52.037 -0.126 0.000 0.661 365 A CB -0.465 18.397 19.000 -0.229 0.000 0.801 365 A HN 0.516 nan 8.150 nan 0.000 0.452 366 R N -1.268 119.224 120.500 -0.014 0.000 2.140 366 R HA 0.014 4.354 4.340 0.000 0.000 0.213 366 R C 1.804 178.124 176.300 0.033 0.000 1.059 366 R CA 1.436 57.539 56.100 0.004 0.000 1.000 366 R CB -0.523 29.774 30.300 -0.004 0.000 0.910 366 R HN 0.451 nan 8.270 nan 0.000 0.455 367 T N 1.345 115.926 114.554 0.045 0.000 2.942 367 T HA -0.075 4.275 4.350 0.000 0.000 0.265 367 T C 1.339 176.074 174.700 0.058 0.000 1.062 367 T CA 0.751 62.875 62.100 0.040 0.000 1.139 367 T CB -0.219 68.668 68.868 0.032 0.000 0.883 367 T HN 0.110 nan 8.240 nan 0.000 0.468 368 F N 2.816 122.730 119.950 -0.060 0.000 2.113 368 F HA 0.086 4.613 4.527 0.000 0.000 0.297 368 F C 2.427 178.167 175.800 -0.100 0.000 1.103 368 F CA 0.734 58.686 58.000 -0.079 0.000 1.248 368 F CB -0.991 37.956 39.000 -0.089 0.000 0.999 368 F HN 0.144 nan 8.300 nan 0.000 0.475 369 A N 1.832 124.832 122.820 0.299 0.000 1.859 369 A HA -0.313 4.007 4.320 0.000 0.000 0.218 369 A C 2.343 179.958 177.584 0.052 0.000 1.209 369 A CA 2.827 54.957 52.037 0.155 0.000 0.639 369 A CB -1.170 17.861 19.000 0.052 0.000 0.835 369 A HN 0.613 nan 8.150 nan 0.000 0.450 370 R N -0.636 119.878 120.500 0.022 0.000 2.152 370 R HA -0.052 4.288 4.340 0.000 0.000 0.232 370 R C 1.912 178.189 176.300 -0.039 0.000 1.117 370 R CA 1.761 57.857 56.100 -0.006 0.000 0.981 370 R CB -0.320 29.978 30.300 -0.003 0.000 0.870 370 R HN 0.682 nan 8.270 nan 0.000 0.451 371 E N 0.260 120.416 120.200 -0.074 0.000 2.127 371 E HA 0.051 4.401 4.350 0.000 0.000 0.191 371 E C 1.838 178.331 176.600 -0.178 0.000 0.964 371 E CA 0.601 56.931 56.400 -0.117 0.000 0.832 371 E CB 0.269 29.894 29.700 -0.126 0.000 0.790 371 E HN 0.396 nan 8.360 nan 0.000 0.465 372 M N -0.120 119.305 119.600 -0.292 0.000 2.571 372 M HA 0.211 4.691 4.480 0.000 0.000 0.259 372 M C 1.149 177.313 176.300 -0.227 0.000 1.205 372 M CA 0.109 55.189 55.300 -0.368 0.000 1.138 372 M CB 0.722 32.826 32.600 -0.827 0.000 1.329 372 M HN -0.066 nan 8.290 nan 0.000 0.503 373 G N 1.898 110.641 108.800 -0.095 0.000 2.406 373 G HA2 0.245 4.205 3.960 0.000 0.000 0.251 373 G HA3 0.245 4.205 3.960 0.000 0.000 0.251 373 G C -0.661 174.217 174.900 -0.036 0.000 1.271 373 G CA -0.065 45.019 45.100 -0.028 0.000 0.859 373 G HN 0.353 nan 8.290 nan 0.000 0.540 374 E N 0.000 120.185 120.200 -0.025 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 374 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440