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 2j0h_1_B DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.104 177.300 -0.328 0.000 1.155 72 P CA 0.000 63.011 63.100 -0.148 0.000 0.800 72 P CB 0.000 31.655 31.700 -0.076 0.000 0.726 73 c N 0.197 118.598 118.600 -0.331 0.000 2.611 73 c HA 0.181 4.751 4.570 0.001 0.000 0.282 73 c C 1.863 175.710 174.090 -0.404 0.000 1.321 73 c CA 0.248 56.254 56.329 -0.539 0.000 1.747 73 c CB -0.894 41.486 42.510 -0.217 0.000 2.124 73 c HN 0.208 nan 8.230 nan 0.000 0.531 74 L N 1.654 122.739 121.223 -0.231 0.000 2.307 74 L HA 0.145 4.485 4.340 0.001 0.000 0.211 74 L C 2.498 179.283 176.870 -0.142 0.000 1.099 74 L CA 1.794 56.544 54.840 -0.149 0.000 0.816 74 L CB -1.790 40.212 42.059 -0.094 0.000 0.952 74 L HN 0.205 nan 8.230 nan 0.000 0.455 75 T N 0.011 114.469 114.554 -0.160 0.000 2.652 75 T HA -0.047 4.303 4.350 0.001 0.000 0.267 75 T C 1.263 175.886 174.700 -0.129 0.000 1.039 75 T CA 1.158 63.184 62.100 -0.123 0.000 1.153 75 T CB -1.056 67.743 68.868 -0.114 0.000 0.863 75 T HN 0.452 nan 8.240 nan 0.000 0.428 76 G N 3.041 111.703 108.800 -0.229 0.000 2.651 76 G HA2 0.466 4.427 3.960 0.001 0.000 0.260 76 G HA3 0.466 4.427 3.960 0.001 0.000 0.260 76 G C -2.439 172.434 174.900 -0.045 0.000 1.216 76 G CA -1.142 43.871 45.100 -0.146 0.000 0.913 76 G HN 0.228 nan 8.290 nan 0.000 0.535 77 P HA 0.344 nan 4.420 nan 0.000 0.278 77 P C -0.310 177.048 177.300 0.098 0.000 1.258 77 P CA -0.458 62.665 63.100 0.038 0.000 0.811 77 P CB 1.686 33.373 31.700 -0.021 0.000 1.063 78 R N -0.826 119.690 120.500 0.027 0.000 2.576 78 R HA 0.209 4.549 4.340 0.001 0.000 0.237 78 R C 0.701 176.993 176.300 -0.013 0.000 0.917 78 R CA 0.437 56.558 56.100 0.034 0.000 1.002 78 R CB -0.168 30.143 30.300 0.019 0.000 1.428 78 R HN 0.634 nan 8.270 nan 0.000 0.603 79 T N -3.632 110.893 114.554 -0.048 0.000 2.865 79 T HA 0.257 4.607 4.350 0.001 0.000 0.294 79 T C 1.101 175.731 174.700 -0.116 0.000 1.119 79 T CA -0.690 61.366 62.100 -0.072 0.000 1.007 79 T CB 1.826 70.647 68.868 -0.079 0.000 1.225 79 T HN -0.021 nan 8.240 nan 0.000 0.515 80 c N 0.567 119.092 118.600 -0.125 0.000 2.422 80 c HA 0.033 4.603 4.570 0.001 0.000 0.279 80 c C 2.695 176.666 174.090 -0.198 0.000 1.305 80 c CA 0.992 57.216 56.329 -0.175 0.000 1.757 80 c CB -1.158 41.276 42.510 -0.126 0.000 1.962 80 c HN 1.050 nan 8.230 nan 0.000 0.499 81 K N 1.787 122.077 120.400 -0.183 0.000 2.057 81 K HA -0.127 4.194 4.320 0.001 0.000 0.207 81 K C 1.390 177.893 176.600 -0.162 0.000 1.049 81 K CA 1.870 58.042 56.287 -0.191 0.000 0.931 81 K CB -0.670 31.712 32.500 -0.197 0.000 0.714 81 K HN 0.380 nan 8.250 nan 0.000 0.440 82 D N 0.365 120.681 120.400 -0.139 0.000 2.106 82 D HA -0.183 4.457 4.640 0.001 0.000 0.191 82 D C 1.986 178.202 176.300 -0.140 0.000 0.997 82 D CA 1.473 55.403 54.000 -0.117 0.000 0.834 82 D CB -0.342 40.403 40.800 -0.092 0.000 0.956 82 D HN 0.179 nan 8.370 nan 0.000 0.448 83 L N 0.071 121.172 121.223 -0.204 0.000 2.079 83 L HA -0.187 4.154 4.340 0.001 0.000 0.210 83 L C 2.384 179.134 176.870 -0.200 0.000 1.081 83 L CA 0.556 55.229 54.840 -0.278 0.000 0.752 83 L CB -0.326 41.391 42.059 -0.570 0.000 0.896 83 L HN 0.091 nan 8.230 nan 0.000 0.433 84 L N -0.356 120.723 121.223 -0.241 0.000 2.083 84 L HA -0.206 4.135 4.340 0.001 0.000 0.209 84 L C 1.922 178.626 176.870 -0.277 0.000 1.083 84 L CA 1.853 56.523 54.840 -0.282 0.000 0.752 84 L CB -0.683 41.252 42.059 -0.206 0.000 0.899 84 L HN 0.196 nan 8.230 nan 0.000 0.433 85 D N -0.048 120.248 120.400 -0.173 0.000 2.218 85 D HA -0.122 4.518 4.640 0.001 0.000 0.204 85 D C 1.599 177.834 176.300 -0.108 0.000 0.976 85 D CA 1.073 55.001 54.000 -0.119 0.000 0.853 85 D CB -0.077 40.670 40.800 -0.088 0.000 0.939 85 D HN 0.441 nan 8.370 nan 0.000 0.481 86 R N -0.369 120.073 120.500 -0.096 0.000 2.480 86 R HA 0.340 4.681 4.340 0.001 0.000 0.277 86 R C 0.984 177.212 176.300 -0.121 0.000 1.008 86 R CA 0.317 56.391 56.100 -0.044 0.000 1.090 86 R CB 0.364 30.690 30.300 0.044 0.000 1.234 86 R HN 0.036 nan 8.270 nan 0.000 0.549 87 G N 1.150 109.745 108.800 -0.342 0.000 2.143 87 G HA2 -0.289 3.672 3.960 0.001 0.000 0.248 87 G HA3 -0.289 3.672 3.960 0.001 0.000 0.248 87 G C -0.553 173.898 174.900 -0.748 0.000 0.991 87 G CA -0.143 44.569 45.100 -0.646 0.000 0.689 87 G HN 0.507 nan 8.290 nan 0.000 0.522 88 H N -0.385 118.365 119.070 -0.534 0.000 2.969 88 H HA 0.500 5.056 4.556 0.001 0.000 0.269 88 H C 0.863 175.965 175.328 -0.376 0.000 1.223 88 H CA -0.449 55.418 56.048 -0.301 0.000 1.400 88 H CB 0.003 29.636 29.762 -0.215 0.000 1.500 88 H HN 0.250 nan 8.280 nan 0.000 0.486 89 F N 1.124 121.126 119.950 0.085 0.000 2.754 89 F HA 0.107 4.634 4.527 0.000 0.000 0.297 89 F C 0.220 176.066 175.800 0.076 0.000 1.122 89 F CA -0.202 57.832 58.000 0.057 0.000 1.400 89 F CB 0.377 39.391 39.000 0.023 0.000 1.117 89 F HN 0.325 nan 8.300 nan 0.000 0.587 90 L N 0.394 121.769 121.223 0.253 0.000 2.276 90 L HA 0.304 4.644 4.340 0.001 0.000 0.286 90 L C 0.583 177.574 176.870 0.203 0.000 1.061 90 L CA -0.445 54.514 54.840 0.200 0.000 0.807 90 L CB 0.930 43.093 42.059 0.174 0.000 1.177 90 L HN -0.162 nan 8.230 nan 0.000 0.429 91 S N 1.767 117.555 115.700 0.146 0.000 2.563 91 S HA 0.623 5.094 4.470 0.001 0.000 0.284 91 S C 0.398 175.061 174.600 0.105 0.000 1.331 91 S CA 0.440 58.711 58.200 0.119 0.000 1.047 91 S CB 0.508 63.748 63.200 0.067 0.000 0.859 91 S HN 1.019 nan 8.310 nan 0.000 0.514 92 G N 1.117 109.948 108.800 0.051 0.000 2.359 92 G HA2 0.212 4.172 3.960 0.001 0.000 0.293 92 G HA3 0.212 4.172 3.960 0.001 0.000 0.293 92 G C -2.190 172.583 174.900 -0.210 0.000 1.300 92 G CA -1.155 43.909 45.100 -0.060 0.000 0.888 92 G HN 0.575 nan 8.290 nan 0.000 0.541 93 W N 1.290 122.471 121.300 -0.199 0.000 2.387 93 W HA 0.663 5.323 4.660 0.000 0.000 0.310 93 W C 0.295 176.631 176.519 -0.305 0.000 1.181 93 W CA 0.156 57.396 57.345 -0.176 0.000 1.333 93 W CB 0.616 29.979 29.460 -0.161 0.000 1.286 93 W HN 0.552 nan 8.180 nan 0.000 0.455 94 H N -0.062 119.033 119.070 0.042 0.000 2.731 94 H HA 0.459 5.016 4.556 0.001 0.000 0.368 94 H C 0.009 175.318 175.328 -0.031 0.000 1.168 94 H CA -1.117 54.918 56.048 -0.021 0.000 1.181 94 H CB 1.683 31.367 29.762 -0.130 0.000 1.743 94 H HN 0.147 nan 8.280 nan 0.000 0.547 95 T N 1.846 116.444 114.554 0.075 0.000 2.799 95 T HA 0.567 4.917 4.350 0.001 0.000 0.286 95 T C -0.062 174.593 174.700 -0.075 0.000 0.973 95 T CA -0.698 61.375 62.100 -0.045 0.000 1.035 95 T CB -0.346 68.456 68.868 -0.110 0.000 0.932 95 T HN 0.557 nan 8.240 nan 0.000 0.469 96 I N 1.563 122.047 120.570 -0.143 0.000 2.957 96 I HA 0.696 4.866 4.170 0.001 0.000 0.310 96 I C -1.520 174.484 176.117 -0.188 0.000 1.063 96 I CA -1.710 59.553 61.300 -0.063 0.000 1.033 96 I CB 1.723 39.697 38.000 -0.043 0.000 1.230 96 I HN 0.459 nan 8.210 nan 0.000 0.447 97 Y N 3.100 123.382 120.300 -0.029 0.000 2.341 97 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 97 Y C 0.253 176.137 175.900 -0.025 0.000 1.014 97 Y CA -0.667 57.419 58.100 -0.022 0.000 1.111 97 Y CB 1.410 39.858 38.460 -0.020 0.000 1.194 97 Y HN 0.380 nan 8.280 nan 0.000 0.462 98 L N 5.217 126.476 121.223 0.059 0.000 2.479 98 L HA 0.036 4.376 4.340 0.001 0.000 0.270 98 L C -1.262 175.637 176.870 0.049 0.000 1.236 98 L CA -1.339 53.518 54.840 0.027 0.000 0.823 98 L CB 0.334 42.394 42.059 0.002 0.000 1.098 98 L HN 0.472 nan 8.230 nan 0.000 0.500 99 P HA -0.131 nan 4.420 nan 0.000 0.225 99 P C 0.219 177.530 177.300 0.018 0.000 1.148 99 P CA 0.931 64.036 63.100 0.008 0.000 0.779 99 P CB -0.019 31.670 31.700 -0.019 0.000 0.780 100 D N -2.750 117.665 120.400 0.025 0.000 2.427 100 D HA 0.047 4.687 4.640 0.001 0.000 0.224 100 D C 0.228 176.560 176.300 0.053 0.000 1.157 100 D CA -0.896 53.123 54.000 0.032 0.000 0.828 100 D CB -1.384 39.432 40.800 0.028 0.000 0.974 100 D HN 0.004 nan 8.370 nan 0.000 0.498 101 c N -0.450 118.200 118.600 0.083 0.000 4.663 101 c HA -0.215 4.355 4.570 0.001 0.000 0.272 101 c C 0.817 175.019 174.090 0.186 0.000 1.566 101 c CA -0.044 56.374 56.329 0.147 0.000 1.735 101 c CB -2.587 39.976 42.510 0.088 0.000 1.857 101 c HN 0.494 nan 8.230 nan 0.000 0.674 102 R N 1.540 122.097 120.500 0.094 0.000 2.449 102 R HA 0.277 4.617 4.340 0.001 0.000 0.296 102 R C -2.034 174.231 176.300 -0.059 0.000 1.047 102 R CA -0.300 55.822 56.100 0.036 0.000 1.018 102 R CB 0.501 30.806 30.300 0.008 0.000 0.962 102 R HN 0.385 nan 8.270 nan 0.000 0.428 103 P HA 0.120 nan 4.420 nan 0.000 0.286 103 P C -1.239 175.892 177.300 -0.283 0.000 1.269 103 P CA -0.165 62.629 63.100 -0.510 0.000 0.787 103 P CB 1.149 32.572 31.700 -0.461 0.000 0.920 104 L N 3.288 124.345 121.223 -0.277 0.000 2.470 104 L HA 0.357 4.698 4.340 0.001 0.000 0.268 104 L C -0.923 175.889 176.870 -0.098 0.000 0.964 104 L CA -0.295 54.462 54.840 -0.139 0.000 0.839 104 L CB 2.393 44.397 42.059 -0.091 0.000 1.276 104 L HN 0.216 nan 8.230 nan 0.000 0.403 105 T N 4.925 119.460 114.554 -0.033 0.000 2.782 105 T HA 0.387 4.737 4.350 0.001 0.000 0.298 105 T C 0.271 175.110 174.700 0.232 0.000 0.944 105 T CA -0.101 62.039 62.100 0.067 0.000 1.001 105 T CB 0.217 69.111 68.868 0.043 0.000 0.932 105 T HN 0.497 nan 8.240 nan 0.000 0.524 106 V N 2.954 122.941 119.914 0.122 0.000 3.093 106 V HA 0.781 4.901 4.120 0.001 0.000 0.320 106 V C -0.345 175.521 176.094 -0.380 0.000 1.093 106 V CA -1.370 60.904 62.300 -0.043 0.000 1.016 106 V CB 1.560 33.340 31.823 -0.071 0.000 1.096 106 V HN 0.540 nan 8.190 nan 0.000 0.452 107 L N 2.919 123.595 121.223 -0.912 0.000 2.257 107 L HA 0.619 4.959 4.340 0.001 0.000 0.290 107 L C -0.264 176.358 176.870 -0.414 0.000 1.044 107 L CA 0.073 54.233 54.840 -1.133 0.000 0.810 107 L CB 0.117 41.361 42.059 -1.359 0.000 1.193 107 L HN 0.924 nan 8.230 nan 0.000 0.425 108 c N 3.941 122.418 118.600 -0.205 0.000 2.307 108 c HA 0.384 4.954 4.570 0.001 0.000 0.340 108 c C 0.021 174.098 174.090 -0.021 0.000 1.275 108 c CA -0.765 55.525 56.329 -0.065 0.000 1.811 108 c CB 0.472 42.946 42.510 -0.060 0.000 2.372 108 c HN 0.753 nan 8.230 nan 0.000 0.531 109 D N 3.910 124.330 120.400 0.032 0.000 2.428 109 D HA 0.214 4.855 4.640 0.001 0.000 0.221 109 D C 0.508 176.887 176.300 0.132 0.000 1.123 109 D CA -0.300 53.743 54.000 0.072 0.000 0.869 109 D CB 0.641 41.479 40.800 0.063 0.000 1.032 109 D HN 0.349 nan 8.370 nan 0.000 0.506 110 M N 2.440 122.097 119.600 0.095 0.000 2.505 110 M HA 0.082 4.562 4.480 0.001 0.000 0.230 110 M C 0.650 177.020 176.300 0.117 0.000 1.153 110 M CA 0.105 55.458 55.300 0.089 0.000 0.997 110 M CB -0.087 32.561 32.600 0.080 0.000 1.606 110 M HN 0.396 nan 8.290 nan 0.000 0.481 111 D N 0.018 120.492 120.400 0.122 0.000 2.932 111 D HA 0.041 4.681 4.640 0.001 0.000 0.294 111 D C -0.139 176.217 176.300 0.092 0.000 1.119 111 D CA 0.777 54.833 54.000 0.093 0.000 0.980 111 D CB 0.512 41.348 40.800 0.061 0.000 1.361 111 D HN 0.083 nan 8.370 nan 0.000 0.466 112 T N 1.952 116.559 114.554 0.089 0.000 2.902 112 T HA 0.092 4.442 4.350 0.001 0.000 0.301 112 T C 0.027 174.830 174.700 0.171 0.000 1.012 112 T CA 0.327 62.441 62.100 0.024 0.000 1.151 112 T CB 0.582 69.362 68.868 -0.148 0.000 0.946 112 T HN 0.184 nan 8.240 nan 0.000 0.542 113 D N 1.618 122.060 120.400 0.071 0.000 2.697 113 D HA -0.217 4.423 4.640 0.001 0.000 0.235 113 D C 1.240 177.681 176.300 0.237 0.000 1.167 113 D CA 1.987 56.069 54.000 0.138 0.000 0.656 113 D CB -1.342 39.557 40.800 0.165 0.000 1.025 113 D HN 1.155 nan 8.370 nan 0.000 0.419 114 G N -1.355 107.525 108.800 0.133 0.000 2.258 114 G HA2 0.086 4.046 3.960 0.001 0.000 0.233 114 G HA3 0.086 4.046 3.960 0.001 0.000 0.233 114 G C 1.392 176.330 174.900 0.062 0.000 1.006 114 G CA 0.726 45.870 45.100 0.074 0.000 0.620 114 G HN 1.858 nan 8.290 nan 0.000 0.511 115 G N -1.028 107.867 108.800 0.158 0.000 2.829 115 G HA2 0.465 4.426 3.960 0.001 0.000 0.628 115 G HA3 0.465 4.426 3.960 0.001 0.000 0.628 115 G C 1.440 176.256 174.900 -0.141 0.000 1.412 115 G CA 1.228 46.402 45.100 0.123 0.000 0.864 115 G HN 2.593 nan 8.290 nan 0.000 0.544 116 G N -2.259 106.470 108.800 -0.119 0.000 2.131 116 G HA2 -0.100 3.860 3.960 0.001 0.000 0.223 116 G HA3 -0.100 3.860 3.960 0.001 0.000 0.223 116 G C 0.255 174.970 174.900 -0.310 0.000 0.990 116 G CA 0.783 45.730 45.100 -0.254 0.000 0.671 116 G HN 1.539 nan 8.290 nan 0.000 0.521 117 W N 0.969 122.227 121.300 -0.070 0.000 2.351 117 W HA 0.596 5.257 4.660 0.000 0.000 0.311 117 W C 0.626 177.096 176.519 -0.081 0.000 1.168 117 W CA -0.417 56.889 57.345 -0.066 0.000 1.200 117 W CB 1.114 30.531 29.460 -0.071 0.000 1.221 117 W HN 0.054 nan 8.180 nan 0.000 0.519 118 T N 2.960 117.614 114.554 0.167 0.000 2.771 118 T HA 0.347 4.697 4.350 0.001 0.000 0.291 118 T C -0.301 174.460 174.700 0.102 0.000 0.954 118 T CA -0.585 61.562 62.100 0.078 0.000 1.045 118 T CB 0.813 69.718 68.868 0.062 0.000 0.917 118 T HN 0.093 nan 8.240 nan 0.000 0.484 119 V N 5.450 125.370 119.914 0.010 0.000 2.370 119 V HA 0.288 4.409 4.120 0.001 0.000 0.279 119 V C 0.430 176.551 176.094 0.045 0.000 1.029 119 V CA -0.493 61.776 62.300 -0.053 0.000 0.870 119 V CB 0.448 32.222 31.823 -0.082 0.000 0.984 119 V HN 0.978 nan 8.190 nan 0.000 0.451 120 F N 1.726 121.635 119.950 -0.068 0.000 2.720 120 F HA 0.495 5.023 4.527 0.001 0.000 0.301 120 F C 0.513 176.139 175.800 -0.290 0.000 1.103 120 F CA -0.047 57.875 58.000 -0.131 0.000 1.291 120 F CB 0.328 39.162 39.000 -0.276 0.000 1.086 120 F HN 0.429 nan 8.300 nan 0.000 0.592 121 Q N 1.809 121.224 119.800 -0.642 0.000 2.379 121 Q HA 0.505 4.846 4.340 0.001 0.000 0.278 121 Q C -1.628 174.016 176.000 -0.593 0.000 1.068 121 Q CA -0.682 54.830 55.803 -0.484 0.000 0.816 121 Q CB 2.901 31.564 28.738 -0.125 0.000 1.387 121 Q HN 0.534 nan 8.270 nan 0.000 0.413 122 R N 2.589 122.754 120.500 -0.557 0.000 2.792 122 R HA 0.335 4.675 4.340 0.001 0.000 0.285 122 R C -1.442 174.717 176.300 -0.235 0.000 1.207 122 R CA -0.459 55.376 56.100 -0.442 0.000 1.091 122 R CB 0.915 30.857 30.300 -0.595 0.000 1.263 122 R HN 0.528 nan 8.270 nan 0.000 0.403 123 R N 3.176 123.573 120.500 -0.172 0.000 2.532 123 R HA 0.458 4.798 4.340 0.001 0.000 0.295 123 R C -0.215 176.094 176.300 0.014 0.000 0.968 123 R CA -0.639 55.408 56.100 -0.087 0.000 0.916 123 R CB 2.037 32.287 30.300 -0.083 0.000 1.124 123 R HN 0.448 nan 8.270 nan 0.000 0.463 124 V N 0.833 120.771 119.914 0.041 0.000 3.221 124 V HA -0.027 4.093 4.120 0.001 0.000 0.254 124 V C -0.283 175.832 176.094 0.035 0.000 1.586 124 V CA 1.100 63.432 62.300 0.053 0.000 1.074 124 V CB 0.600 32.439 31.823 0.027 0.000 0.912 124 V HN 0.881 nan 8.190 nan 0.000 0.426 125 D N -1.573 118.661 120.400 -0.277 0.000 2.430 125 D HA 0.249 4.889 4.640 0.001 0.000 0.289 125 D C 1.313 177.050 176.300 -0.938 0.000 1.215 125 D CA 0.892 54.666 54.000 -0.378 0.000 0.838 125 D CB 0.387 41.117 40.800 -0.117 0.000 1.290 125 D HN 0.685 nan 8.370 nan 0.000 0.521 126 G N 0.723 108.679 108.800 -1.407 0.000 2.143 126 G HA2 -0.332 3.628 3.960 0.001 0.000 0.249 126 G HA3 -0.332 3.628 3.960 0.001 0.000 0.249 126 G C 1.129 175.883 174.900 -0.243 0.000 0.981 126 G CA 0.920 45.443 45.100 -0.962 0.000 0.665 126 G HN 0.874 nan 8.290 nan 0.000 0.528 127 S N -1.682 113.930 115.700 -0.147 0.000 2.489 127 S HA 0.425 4.895 4.470 0.001 0.000 0.228 127 S C 0.823 175.469 174.600 0.076 0.000 0.995 127 S CA 0.897 59.089 58.200 -0.013 0.000 0.934 127 S CB 0.579 63.779 63.200 -0.000 0.000 0.771 127 S HN 0.940 nan 8.310 nan 0.000 0.522 128 V N 2.475 122.488 119.914 0.166 0.000 2.495 128 V HA 0.396 4.517 4.120 0.001 0.000 0.298 128 V C -0.597 175.704 176.094 0.345 0.000 1.031 128 V CA -1.043 61.405 62.300 0.247 0.000 0.871 128 V CB 1.641 33.659 31.823 0.326 0.000 0.988 128 V HN 0.219 nan 8.190 nan 0.000 0.432 129 D N 2.488 123.008 120.400 0.200 0.000 2.371 129 D HA 0.175 4.816 4.640 0.001 0.000 0.256 129 D C 0.105 176.497 176.300 0.154 0.000 1.193 129 D CA 0.230 54.345 54.000 0.192 0.000 0.881 129 D CB 0.768 41.611 40.800 0.071 0.000 1.143 129 D HN 0.382 nan 8.370 nan 0.000 0.473 130 F N 2.573 122.643 119.950 0.201 0.000 2.721 130 F HA 0.100 4.627 4.527 0.000 0.000 0.301 130 F C 0.664 176.628 175.800 0.273 0.000 1.096 130 F CA -0.416 57.754 58.000 0.284 0.000 1.308 130 F CB -0.062 39.173 39.000 0.391 0.000 1.086 130 F HN 0.410 nan 8.300 nan 0.000 0.587 131 Y N 3.460 123.875 120.300 0.191 0.000 2.889 131 Y HA 0.248 4.799 4.550 0.001 0.000 0.367 131 Y C 0.414 176.342 175.900 0.046 0.000 1.197 131 Y CA -0.815 57.363 58.100 0.129 0.000 1.993 131 Y CB -0.955 37.558 38.460 0.089 0.000 2.112 131 Y HN -0.173 nan 8.280 nan 0.000 0.413 132 R N 0.861 121.319 120.500 -0.070 0.000 2.875 132 R HA 0.290 4.630 4.340 0.001 0.000 0.251 132 R C -0.153 176.107 176.300 -0.067 0.000 1.123 132 R CA -0.789 55.177 56.100 -0.223 0.000 1.064 132 R CB 0.463 30.412 30.300 -0.585 0.000 1.205 132 R HN 0.449 nan 8.270 nan 0.000 0.503 133 D N -0.963 119.397 120.400 -0.066 0.000 2.451 133 D HA -0.030 4.610 4.640 0.001 0.000 0.259 133 D C 0.911 177.343 176.300 0.220 0.000 1.201 133 D CA -0.616 53.420 54.000 0.060 0.000 1.028 133 D CB 0.531 41.350 40.800 0.031 0.000 1.095 133 D HN 0.509 nan 8.370 nan 0.000 0.539 134 W N 0.412 121.765 121.300 0.088 0.000 2.338 134 W HA -0.231 4.430 4.660 0.001 0.000 0.304 134 W C 1.737 178.357 176.519 0.168 0.000 1.212 134 W CA 2.237 59.678 57.345 0.161 0.000 1.264 134 W CB -0.321 29.218 29.460 0.131 0.000 1.142 134 W HN 0.542 nan 8.180 nan 0.000 0.512 135 A N 0.185 123.167 122.820 0.269 0.000 1.972 135 A HA -0.181 4.140 4.320 0.001 0.000 0.219 135 A C 1.915 179.532 177.584 0.055 0.000 1.169 135 A CA 2.347 54.477 52.037 0.155 0.000 0.635 135 A CB -1.124 17.964 19.000 0.147 0.000 0.810 135 A HN 0.302 nan 8.150 nan 0.000 0.446 136 T N -1.671 112.900 114.554 0.028 0.000 2.770 136 T HA -0.086 4.265 4.350 0.001 0.000 0.263 136 T C 1.695 176.406 174.700 0.019 0.000 1.039 136 T CA 1.457 63.533 62.100 -0.039 0.000 1.142 136 T CB -0.421 68.308 68.868 -0.232 0.000 0.868 136 T HN 0.520 nan 8.240 nan 0.000 0.435 137 Y N 1.564 121.847 120.300 -0.028 0.000 2.421 137 Y HA -0.008 4.542 4.550 0.001 0.000 0.292 137 Y C 2.464 178.266 175.900 -0.162 0.000 1.136 137 Y CA 0.890 58.962 58.100 -0.046 0.000 1.255 137 Y CB -0.099 38.231 38.460 -0.217 0.000 0.991 137 Y HN 0.101 nan 8.280 nan 0.000 0.552 138 K N 0.702 121.014 120.400 -0.146 0.000 1.985 138 K HA -0.253 4.068 4.320 0.001 0.000 0.210 138 K C 1.921 178.487 176.600 -0.056 0.000 1.047 138 K CA 2.026 58.190 56.287 -0.204 0.000 0.932 138 K CB -0.136 32.307 32.500 -0.095 0.000 0.716 138 K HN 0.493 nan 8.250 nan 0.000 0.439 139 Q N -0.512 119.301 119.800 0.021 0.000 2.392 139 Q HA 0.176 4.516 4.340 0.001 0.000 0.203 139 Q C 0.322 176.361 176.000 0.065 0.000 0.917 139 Q CA 0.345 56.173 55.803 0.041 0.000 0.939 139 Q CB 0.593 29.358 28.738 0.045 0.000 1.063 139 Q HN 0.336 nan 8.270 nan 0.000 0.516 140 G N 1.187 110.069 108.800 0.138 0.000 2.699 140 G HA2 -0.034 3.926 3.960 0.001 0.000 0.686 140 G HA3 -0.034 3.926 3.960 0.001 0.000 0.686 140 G C -0.626 174.378 174.900 0.173 0.000 1.301 140 G CA -0.418 44.763 45.100 0.136 0.000 0.816 140 G HN 0.631 nan 8.290 nan 0.000 0.595 141 F N -1.679 118.269 119.950 -0.004 0.000 2.741 141 F HA 0.888 5.415 4.527 0.001 0.000 0.311 141 F C 0.633 176.423 175.800 -0.018 0.000 1.149 141 F CA 0.125 58.078 58.000 -0.079 0.000 0.930 141 F CB 1.017 39.892 39.000 -0.208 0.000 1.312 141 F HN 2.525 nan 8.300 nan 0.000 0.450 142 G N 0.663 109.546 108.800 0.138 0.000 2.384 142 G HA2 0.425 4.386 3.960 0.001 0.000 0.204 142 G HA3 0.425 4.386 3.960 0.001 0.000 0.204 142 G C -1.375 173.562 174.900 0.063 0.000 1.237 142 G CA -0.386 44.786 45.100 0.120 0.000 1.060 142 G HN 1.890 nan 8.290 nan 0.000 0.514 143 S N -1.168 114.590 115.700 0.097 0.000 2.547 143 S HA 0.612 5.082 4.470 0.001 0.000 0.281 143 S C 1.197 175.732 174.600 -0.108 0.000 1.118 143 S CA 0.068 58.244 58.200 -0.040 0.000 0.947 143 S CB 1.659 64.860 63.200 0.002 0.000 1.053 143 S HN 0.796 nan 8.310 nan 0.000 0.482 144 R N 2.126 122.332 120.500 -0.490 0.000 2.200 144 R HA -0.029 4.312 4.340 0.001 0.000 0.234 144 R C 0.859 177.030 176.300 -0.216 0.000 1.127 144 R CA 0.942 56.500 56.100 -0.903 0.000 0.989 144 R CB -0.386 28.898 30.300 -1.693 0.000 0.869 144 R HN 0.497 nan 8.270 nan 0.000 0.459 145 L N -0.898 120.261 121.223 -0.106 0.000 2.554 145 L HA 0.098 4.439 4.340 0.001 0.000 0.226 145 L C 1.267 178.210 176.870 0.123 0.000 1.137 145 L CA 0.984 55.835 54.840 0.018 0.000 0.863 145 L CB 0.336 42.382 42.059 -0.021 0.000 0.985 145 L HN 0.241 nan 8.230 nan 0.000 0.451 146 G N -2.167 106.753 108.800 0.199 0.000 3.453 146 G HA2 0.195 4.155 3.960 0.001 0.000 0.165 146 G HA3 0.195 4.155 3.960 0.001 0.000 0.165 146 G C -0.757 174.353 174.900 0.349 0.000 1.220 146 G CA -0.494 44.742 45.100 0.227 0.000 1.305 146 G HN 0.081 nan 8.290 nan 0.000 0.695 147 E N -0.035 120.339 120.200 0.291 0.000 2.319 147 E HA 0.581 4.932 4.350 0.001 0.000 0.268 147 E C -0.990 175.883 176.600 0.455 0.000 1.050 147 E CA -0.209 56.380 56.400 0.315 0.000 0.878 147 E CB 1.511 31.420 29.700 0.348 0.000 1.066 147 E HN 0.534 nan 8.360 nan 0.000 0.406 148 F N -1.429 118.722 119.950 0.335 0.000 2.793 148 F HA 0.356 4.884 4.527 0.001 0.000 0.316 148 F C -2.212 173.645 175.800 0.095 0.000 1.147 148 F CA -1.275 56.759 58.000 0.056 0.000 0.930 148 F CB 0.910 39.945 39.000 0.059 0.000 1.277 148 F HN 0.531 nan 8.300 nan 0.000 0.443 149 W N 6.098 127.157 121.300 -0.402 0.000 2.600 149 W HA 0.407 5.068 4.660 0.001 0.000 0.325 149 W C -0.410 176.100 176.519 -0.015 0.000 1.034 149 W CA -0.950 56.245 57.345 -0.250 0.000 1.226 149 W CB 2.102 31.178 29.460 -0.640 0.000 1.379 149 W HN 0.904 nan 8.180 nan 0.000 0.466 150 L N 4.934 126.069 121.223 -0.147 0.000 2.362 150 L HA 0.071 4.411 4.340 0.001 0.000 0.219 150 L C 0.912 177.706 176.870 -0.127 0.000 1.134 150 L CA 1.869 56.689 54.840 -0.034 0.000 0.807 150 L CB -0.485 41.577 42.059 0.006 0.000 0.927 150 L HN 0.752 nan 8.230 nan 0.000 0.447 151 G N -0.635 108.027 108.800 -0.229 0.000 2.911 151 G HA2 -0.221 3.740 3.960 0.001 0.000 0.686 151 G HA3 -0.221 3.740 3.960 0.001 0.000 0.686 151 G C -0.017 174.816 174.900 -0.113 0.000 1.136 151 G CA -0.202 44.916 45.100 0.031 0.000 0.764 151 G HN 0.136 nan 8.290 nan 0.000 0.626 152 N N 0.684 119.287 118.700 -0.162 0.000 2.188 152 N HA -0.061 4.680 4.740 0.001 0.000 0.184 152 N C 1.701 176.993 175.510 -0.363 0.000 1.018 152 N CA 1.450 54.159 53.050 -0.569 0.000 0.858 152 N CB -0.110 37.392 38.487 -1.642 0.000 0.989 152 N HN 0.639 nan 8.380 nan 0.000 0.426 153 D N 0.943 121.247 120.400 -0.159 0.000 2.104 153 D HA -0.090 4.550 4.640 0.001 0.000 0.194 153 D C 1.449 177.788 176.300 0.065 0.000 0.994 153 D CA 0.863 54.918 54.000 0.091 0.000 0.830 153 D CB -0.327 40.536 40.800 0.106 0.000 0.959 153 D HN 0.222 nan 8.370 nan 0.000 0.452 154 N N 0.461 119.149 118.700 -0.019 0.000 2.188 154 N HA -0.062 4.679 4.740 0.001 0.000 0.184 154 N C 2.092 177.557 175.510 -0.074 0.000 1.018 154 N CA 0.390 53.417 53.050 -0.039 0.000 0.858 154 N CB -0.160 38.296 38.487 -0.052 0.000 0.989 154 N HN 0.305 nan 8.380 nan 0.000 0.426 155 I N 0.363 120.850 120.570 -0.138 0.000 2.315 155 I HA -0.225 3.946 4.170 0.001 0.000 0.248 155 I C 2.446 178.505 176.117 -0.095 0.000 1.117 155 I CA 0.892 62.063 61.300 -0.214 0.000 1.404 155 I CB -0.342 37.401 38.000 -0.430 0.000 1.071 155 I HN 0.292 nan 8.210 nan 0.000 0.419 156 H N 1.675 120.696 119.070 -0.083 0.000 2.299 156 H HA -0.140 4.417 4.556 0.001 0.000 0.302 156 H C 2.281 177.597 175.328 -0.020 0.000 1.078 156 H CA 1.625 57.663 56.048 -0.018 0.000 1.323 156 H CB 0.178 29.999 29.762 0.098 0.000 1.381 156 H HN 0.284 nan 8.280 nan 0.000 0.498 157 A N 1.636 124.353 122.820 -0.171 0.000 1.927 157 A HA -0.180 4.140 4.320 0.001 0.000 0.220 157 A C 2.721 180.194 177.584 -0.186 0.000 1.185 157 A CA 1.783 53.695 52.037 -0.207 0.000 0.639 157 A CB -1.050 17.917 19.000 -0.056 0.000 0.820 157 A HN 0.487 nan 8.150 nan 0.000 0.451 158 L N -0.642 120.507 121.223 -0.123 0.000 2.376 158 L HA -0.072 4.269 4.340 0.001 0.000 0.219 158 L C 2.303 179.125 176.870 -0.080 0.000 1.133 158 L CA 1.546 56.338 54.840 -0.080 0.000 0.816 158 L CB -0.216 41.817 42.059 -0.042 0.000 0.933 158 L HN 0.710 nan 8.230 nan 0.000 0.449 159 T N -5.509 108.968 114.554 -0.129 0.000 3.043 159 T HA 0.354 4.705 4.350 0.001 0.000 0.272 159 T C 1.367 175.983 174.700 -0.139 0.000 0.990 159 T CA 0.330 62.373 62.100 -0.096 0.000 0.897 159 T CB 0.442 69.272 68.868 -0.063 0.000 1.111 159 T HN 0.109 nan 8.240 nan 0.000 0.529 160 A N 2.450 125.118 122.820 -0.254 0.000 2.279 160 A HA 0.050 4.370 4.320 0.001 0.000 0.190 160 A C 1.337 178.858 177.584 -0.104 0.000 1.210 160 A CA 0.684 52.590 52.037 -0.218 0.000 0.768 160 A CB -0.987 17.789 19.000 -0.375 0.000 0.887 160 A HN 0.612 nan 8.150 nan 0.000 0.530 161 Q N 0.976 120.720 119.800 -0.094 0.000 2.398 161 Q HA 0.280 4.620 4.340 0.001 0.000 0.329 161 Q C 0.522 176.495 176.000 -0.045 0.000 1.079 161 Q CA 1.204 56.974 55.803 -0.054 0.000 1.041 161 Q CB -0.794 27.916 28.738 -0.047 0.000 1.084 161 Q HN 1.903 nan 8.270 nan 0.000 0.386 162 G N 3.264 112.047 108.800 -0.029 0.000 2.615 162 G HA2 -0.212 3.748 3.960 0.001 0.000 0.218 162 G HA3 -0.212 3.748 3.960 0.001 0.000 0.218 162 G C -0.956 173.936 174.900 -0.013 0.000 1.339 162 G CA -0.184 44.903 45.100 -0.021 0.000 0.884 162 G HN 0.780 nan 8.290 nan 0.000 0.559 163 T N 1.271 115.823 114.554 -0.003 0.000 2.985 163 T HA 0.650 5.001 4.350 0.001 0.000 0.315 163 T C -0.280 174.439 174.700 0.031 0.000 1.001 163 T CA 0.348 62.458 62.100 0.016 0.000 1.016 163 T CB 1.068 69.944 68.868 0.015 0.000 0.993 163 T HN 1.178 nan 8.240 nan 0.000 0.454 164 S N 3.006 118.748 115.700 0.069 0.000 2.473 164 S HA 0.511 4.982 4.470 0.001 0.000 0.307 164 S C -0.026 174.679 174.600 0.174 0.000 1.094 164 S CA -1.312 56.949 58.200 0.101 0.000 1.070 164 S CB 1.430 64.709 63.200 0.131 0.000 1.019 164 S HN 0.796 nan 8.310 nan 0.000 0.480 165 E N 1.540 121.836 120.200 0.160 0.000 2.349 165 E HA 0.557 4.908 4.350 0.001 0.000 0.262 165 E C -0.874 175.944 176.600 0.363 0.000 1.088 165 E CA -0.955 55.593 56.400 0.246 0.000 0.899 165 E CB 0.611 30.441 29.700 0.217 0.000 1.044 165 E HN 0.402 nan 8.360 nan 0.000 0.420 166 L N 1.155 122.580 121.223 0.335 0.000 2.341 166 L HA 0.445 4.785 4.340 0.001 0.000 0.278 166 L C -0.871 176.093 176.870 0.157 0.000 1.005 166 L CA -0.521 54.444 54.840 0.207 0.000 0.818 166 L CB 1.591 43.670 42.059 0.033 0.000 1.259 166 L HN 0.607 nan 8.230 nan 0.000 0.418 167 R N 2.719 123.160 120.500 -0.097 0.000 2.562 167 R HA 0.677 5.018 4.340 0.001 0.000 0.298 167 R C -1.224 174.888 176.300 -0.314 0.000 0.961 167 R CA -0.445 55.450 56.100 -0.342 0.000 0.881 167 R CB 1.693 31.349 30.300 -1.074 0.000 1.159 167 R HN 0.754 nan 8.270 nan 0.000 0.450 168 T N 3.279 117.703 114.554 -0.215 0.000 2.791 168 T HA 0.291 4.641 4.350 0.001 0.000 0.288 168 T C -1.089 173.414 174.700 -0.329 0.000 0.999 168 T CA -0.685 61.243 62.100 -0.286 0.000 0.952 168 T CB 1.069 69.765 68.868 -0.287 0.000 0.938 168 T HN 0.440 nan 8.240 nan 0.000 0.444 169 D N 2.991 123.179 120.400 -0.353 0.000 2.248 169 D HA 0.630 5.270 4.640 0.001 0.000 0.246 169 D C -0.445 175.628 176.300 -0.378 0.000 1.027 169 D CA -0.348 53.470 54.000 -0.303 0.000 0.853 169 D CB 2.219 42.852 40.800 -0.277 0.000 1.243 169 D HN 0.325 nan 8.370 nan 0.000 0.462 170 L N 0.723 121.720 121.223 -0.377 0.000 2.424 170 L HA 0.636 4.976 4.340 0.001 0.000 0.258 170 L C -0.867 175.802 176.870 -0.334 0.000 0.995 170 L CA -1.032 53.520 54.840 -0.481 0.000 0.821 170 L CB 2.528 44.071 42.059 -0.860 0.000 1.383 170 L HN 0.026 nan 8.230 nan 0.000 0.410 171 V N -0.335 119.430 119.914 -0.248 0.000 2.888 171 V HA 0.400 4.520 4.120 0.001 0.000 0.309 171 V C -1.081 174.987 176.094 -0.044 0.000 1.114 171 V CA -0.807 61.329 62.300 -0.274 0.000 0.940 171 V CB 2.212 33.678 31.823 -0.595 0.000 1.021 171 V HN 0.869 nan 8.190 nan 0.000 0.426 172 D N 1.573 121.934 120.400 -0.065 0.000 2.529 172 D HA 0.334 4.974 4.640 0.001 0.000 0.273 172 D C 0.405 176.609 176.300 -0.161 0.000 1.197 172 D CA -0.713 53.256 54.000 -0.052 0.000 1.070 172 D CB 0.758 41.535 40.800 -0.038 0.000 1.134 172 D HN 0.294 nan 8.370 nan 0.000 0.590 173 F N -1.188 118.846 119.950 0.140 0.000 2.797 173 F HA 0.154 4.681 4.527 0.000 0.000 0.302 173 F C 1.559 177.403 175.800 0.073 0.000 1.130 173 F CA 0.124 58.178 58.000 0.089 0.000 1.387 173 F CB 0.152 39.197 39.000 0.076 0.000 1.107 173 F HN 0.217 nan 8.300 nan 0.000 0.577 174 E N -0.305 120.004 120.200 0.183 0.000 2.444 174 E HA -0.004 4.346 4.350 0.001 0.000 0.191 174 E C 0.024 176.676 176.600 0.086 0.000 1.041 174 E CA 0.095 56.563 56.400 0.113 0.000 0.883 174 E CB -0.111 29.629 29.700 0.067 0.000 1.024 174 E HN 0.176 nan 8.360 nan 0.000 0.470 175 D N 0.318 120.759 120.400 0.069 0.000 2.981 175 D HA -0.164 4.476 4.640 0.001 0.000 0.223 175 D C -1.033 175.378 176.300 0.186 0.000 1.151 175 D CA 0.371 54.433 54.000 0.104 0.000 0.827 175 D CB -0.714 40.185 40.800 0.165 0.000 1.101 175 D HN 0.137 nan 8.370 nan 0.000 0.426 176 N N 0.772 119.527 118.700 0.091 0.000 2.444 176 N HA 0.201 4.941 4.740 0.001 0.000 0.271 176 N C -0.654 174.928 175.510 0.119 0.000 1.069 176 N CA 0.087 53.223 53.050 0.143 0.000 0.965 176 N CB 0.525 39.047 38.487 0.058 0.000 1.092 176 N HN 0.236 nan 8.380 nan 0.000 0.476 177 Y N 1.260 121.561 120.300 0.001 0.000 2.327 177 Y HA 0.213 4.764 4.550 0.000 0.000 0.336 177 Y C 0.791 176.707 175.900 0.027 0.000 1.035 177 Y CA -0.391 57.703 58.100 -0.010 0.000 1.165 177 Y CB 1.115 39.549 38.460 -0.044 0.000 1.181 177 Y HN 0.207 nan 8.280 nan 0.000 0.494 178 Q N 3.678 123.537 119.800 0.099 0.000 2.451 178 Q HA 0.573 4.913 4.340 0.001 0.000 0.281 178 Q C -1.335 174.742 176.000 0.128 0.000 1.099 178 Q CA -1.011 54.870 55.803 0.130 0.000 0.806 178 Q CB 3.019 31.772 28.738 0.026 0.000 1.419 178 Q HN 0.621 nan 8.270 nan 0.000 0.427 179 F N -1.219 118.624 119.950 -0.178 0.000 2.869 179 F HA 0.954 5.482 4.527 0.001 0.000 0.325 179 F C -1.812 173.865 175.800 -0.205 0.000 1.184 179 F CA -1.505 56.345 58.000 -0.249 0.000 0.951 179 F CB 0.965 39.838 39.000 -0.211 0.000 1.421 179 F HN 0.625 nan 8.300 nan 0.000 0.501 180 A N 1.248 123.857 122.820 -0.353 0.000 2.582 180 A HA 0.671 4.991 4.320 0.001 0.000 0.297 180 A C -1.848 175.574 177.584 -0.270 0.000 1.059 180 A CA -0.789 51.036 52.037 -0.353 0.000 0.705 180 A CB 1.661 20.693 19.000 0.054 0.000 1.279 180 A HN 1.021 nan 8.150 nan 0.000 0.404 181 K N 1.226 121.276 120.400 -0.583 0.000 2.468 181 K HA 0.704 5.024 4.320 0.001 0.000 0.252 181 K C -2.081 174.162 176.600 -0.596 0.000 0.932 181 K CA -0.432 55.645 56.287 -0.350 0.000 0.794 181 K CB 1.452 33.835 32.500 -0.196 0.000 1.241 181 K HN 0.665 nan 8.250 nan 0.000 0.428 182 Y N 1.424 121.728 120.300 0.006 0.000 2.485 182 Y HA 0.299 4.849 4.550 0.001 0.000 0.345 182 Y C 1.017 176.974 175.900 0.094 0.000 0.998 182 Y CA -0.957 57.185 58.100 0.071 0.000 1.059 182 Y CB 1.830 40.392 38.460 0.171 0.000 1.234 182 Y HN 0.650 nan 8.280 nan 0.000 0.461 183 R N 1.352 121.985 120.500 0.222 0.000 2.081 183 R HA -0.048 4.292 4.340 0.001 0.000 0.235 183 R C -0.276 176.125 176.300 0.169 0.000 1.131 183 R CA 1.644 57.836 56.100 0.154 0.000 0.960 183 R CB -0.087 30.287 30.300 0.123 0.000 0.856 183 R HN 0.679 nan 8.270 nan 0.000 0.436 184 S N -2.488 113.335 115.700 0.204 0.000 2.607 184 S HA 0.585 5.055 4.470 0.001 0.000 0.273 184 S C -1.179 173.574 174.600 0.255 0.000 1.148 184 S CA -0.938 57.375 58.200 0.189 0.000 0.833 184 S CB 1.616 64.881 63.200 0.108 0.000 1.130 184 S HN 0.190 nan 8.310 nan 0.000 0.470 185 F N 0.600 120.569 119.950 0.032 0.000 2.623 185 F HA 0.745 5.273 4.527 0.001 0.000 0.323 185 F C -1.285 174.484 175.800 -0.052 0.000 1.158 185 F CA -0.269 57.716 58.000 -0.024 0.000 1.030 185 F CB 1.393 40.406 39.000 0.022 0.000 1.280 185 F HN 0.950 nan 8.300 nan 0.000 0.474 186 K N 5.386 125.301 120.400 -0.808 0.000 2.542 186 K HA 0.708 5.028 4.320 0.001 0.000 0.259 186 K C -1.965 174.251 176.600 -0.640 0.000 0.932 186 K CA -0.913 55.038 56.287 -0.559 0.000 0.820 186 K CB 2.371 34.728 32.500 -0.238 0.000 1.345 186 K HN 0.627 nan 8.250 nan 0.000 0.432 187 V N 0.938 120.631 119.914 -0.369 0.000 2.540 187 V HA 0.872 4.992 4.120 0.001 0.000 0.302 187 V C -0.102 176.073 176.094 0.136 0.000 1.035 187 V CA -0.546 61.681 62.300 -0.121 0.000 0.873 187 V CB 1.192 33.026 31.823 0.018 0.000 0.992 187 V HN 0.917 nan 8.190 nan 0.000 0.428 188 A N 4.160 127.017 122.820 0.062 0.000 2.346 188 A HA 0.516 4.836 4.320 0.001 0.000 0.255 188 A C 0.421 177.795 177.584 -0.350 0.000 1.113 188 A CA 0.308 52.313 52.037 -0.052 0.000 0.798 188 A CB -0.082 18.884 19.000 -0.057 0.000 1.073 188 A HN 1.249 nan 8.150 nan 0.000 0.502 189 D N -0.818 119.162 120.400 -0.700 0.000 2.393 189 D HA 0.006 4.647 4.640 0.001 0.000 0.246 189 D C 0.826 176.728 176.300 -0.663 0.000 1.275 189 D CA 0.123 53.681 54.000 -0.736 0.000 0.979 189 D CB 0.123 40.588 40.800 -0.559 0.000 1.101 189 D HN 0.676 nan 8.370 nan 0.000 0.505 190 E N -0.616 119.175 120.200 -0.682 0.000 2.110 190 E HA -0.199 4.151 4.350 0.001 0.000 0.193 190 E C 1.986 178.417 176.600 -0.282 0.000 0.988 190 E CA 1.050 57.020 56.400 -0.715 0.000 0.804 190 E CB -0.271 29.312 29.700 -0.195 0.000 0.745 190 E HN 0.539 nan 8.360 nan 0.000 0.458 191 A N 1.457 124.163 122.820 -0.190 0.000 1.948 191 A HA -0.195 4.126 4.320 0.001 0.000 0.220 191 A C 1.621 179.143 177.584 -0.104 0.000 1.177 191 A CA 1.649 53.622 52.037 -0.107 0.000 0.636 191 A CB -0.304 18.646 19.000 -0.083 0.000 0.815 191 A HN 0.278 nan 8.150 nan 0.000 0.449 192 E N -0.246 119.868 120.200 -0.144 0.000 2.394 192 E HA 0.135 4.485 4.350 0.001 0.000 0.191 192 E C -0.623 175.953 176.600 -0.041 0.000 1.044 192 E CA -0.150 56.201 56.400 -0.081 0.000 0.939 192 E CB -0.205 29.451 29.700 -0.073 0.000 1.089 192 E HN 0.598 nan 8.360 nan 0.000 0.456 193 K N 0.708 121.069 120.400 -0.066 0.000 3.451 193 K HA -0.228 4.092 4.320 0.001 0.000 0.273 193 K C -0.919 175.828 176.600 0.246 0.000 0.944 193 K CA 0.253 56.629 56.287 0.149 0.000 0.734 193 K CB -2.078 30.561 32.500 0.232 0.000 1.437 193 K HN 0.273 nan 8.250 nan 0.000 0.454 194 Y N -2.059 118.361 120.300 0.200 0.000 3.086 194 Y HA -0.350 4.200 4.550 0.001 0.000 0.214 194 Y C 1.054 177.140 175.900 0.310 0.000 1.174 194 Y CA 0.910 59.104 58.100 0.157 0.000 1.167 194 Y CB -1.813 36.660 38.460 0.021 0.000 1.285 194 Y HN 0.557 nan 8.280 nan 0.000 0.562 195 N N 1.163 120.021 118.700 0.263 0.000 2.412 195 N HA 0.054 4.794 4.740 0.001 0.000 0.254 195 N C -0.302 175.237 175.510 0.048 0.000 1.232 195 N CA -0.152 53.022 53.050 0.205 0.000 0.880 195 N CB 0.696 39.237 38.487 0.089 0.000 1.076 195 N HN 0.437 nan 8.380 nan 0.000 0.458 196 L N 4.574 125.739 121.223 -0.097 0.000 2.260 196 L HA 0.302 4.642 4.340 0.001 0.000 0.289 196 L C -0.942 175.746 176.870 -0.302 0.000 1.057 196 L CA -0.515 54.044 54.840 -0.468 0.000 0.811 196 L CB 0.984 42.468 42.059 -0.959 0.000 1.184 196 L HN 0.286 nan 8.230 nan 0.000 0.429 197 V N 6.664 126.383 119.914 -0.325 0.000 2.275 197 V HA 0.350 4.471 4.120 0.001 0.000 0.272 197 V C -0.236 175.744 176.094 -0.189 0.000 1.028 197 V CA -0.559 61.621 62.300 -0.201 0.000 0.810 197 V CB 0.854 32.592 31.823 -0.142 0.000 1.043 197 V HN 0.598 nan 8.190 nan 0.000 0.453 198 L N 4.816 125.969 121.223 -0.116 0.000 2.282 198 L HA 0.845 5.186 4.340 0.001 0.000 0.288 198 L C 0.906 177.812 176.870 0.060 0.000 1.033 198 L CA 0.488 55.310 54.840 -0.029 0.000 0.807 198 L CB 1.255 43.275 42.059 -0.065 0.000 1.209 198 L HN 0.632 nan 8.230 nan 0.000 0.423 199 G N 3.181 112.055 108.800 0.124 0.000 2.583 199 G HA2 0.432 4.393 3.960 0.001 0.000 0.275 199 G HA3 0.432 4.393 3.960 0.001 0.000 0.275 199 G C -0.430 174.617 174.900 0.245 0.000 1.342 199 G CA -0.172 45.022 45.100 0.158 0.000 1.030 199 G HN 1.010 nan 8.290 nan 0.000 0.520 200 A N -0.960 121.991 122.820 0.218 0.000 2.462 200 A HA 0.422 4.743 4.320 0.001 0.000 0.243 200 A C -0.121 177.646 177.584 0.306 0.000 1.076 200 A CA -0.444 51.741 52.037 0.247 0.000 0.773 200 A CB -0.044 19.050 19.000 0.156 0.000 1.010 200 A HN 0.742 nan 8.150 nan 0.000 0.493 201 F N 3.639 123.698 119.950 0.180 0.000 2.557 201 F HA 0.199 4.726 4.527 0.001 0.000 0.384 201 F C 1.044 176.785 175.800 -0.099 0.000 1.057 201 F CA 0.292 58.233 58.000 -0.098 0.000 1.169 201 F CB 0.535 39.502 39.000 -0.055 0.000 1.070 201 F HN 0.256 nan 8.300 nan 0.000 0.554 202 V N 4.684 124.203 119.914 -0.658 0.000 2.446 202 V HA -0.002 4.118 4.120 0.001 0.000 0.244 202 V C 0.124 175.884 176.094 -0.558 0.000 1.039 202 V CA 1.861 63.906 62.300 -0.425 0.000 1.045 202 V CB -0.757 30.902 31.823 -0.274 0.000 0.681 202 V HN 0.931 nan 8.190 nan 0.000 0.459 203 E N -2.417 117.071 120.200 -1.188 0.000 2.348 203 E HA 0.456 4.807 4.350 0.001 0.000 0.270 203 E C -0.510 175.540 176.600 -0.917 0.000 1.255 203 E CA -0.413 55.563 56.400 -0.705 0.000 0.915 203 E CB 0.593 30.143 29.700 -0.251 0.000 1.395 203 E HN 0.655 nan 8.360 nan 0.000 0.402 204 G N -0.135 108.271 108.800 -0.657 0.000 2.760 204 G HA2 0.215 4.176 3.960 0.001 0.000 0.540 204 G HA3 0.215 4.176 3.960 0.001 0.000 0.540 204 G C 0.199 174.693 174.900 -0.677 0.000 1.476 204 G CA -0.086 44.160 45.100 -1.424 0.000 0.949 204 G HN 1.243 nan 8.290 nan 0.000 0.633 205 S N 0.017 115.302 115.700 -0.690 0.000 2.595 205 S HA 0.227 4.698 4.470 0.001 0.000 0.235 205 S C 2.097 176.661 174.600 -0.059 0.000 0.974 205 S CA 1.561 59.684 58.200 -0.130 0.000 0.942 205 S CB 0.386 63.645 63.200 0.100 0.000 0.766 205 S HN 1.948 nan 8.310 nan 0.000 0.536 206 A N 1.078 123.826 122.820 -0.121 0.000 2.169 206 A HA 0.608 4.928 4.320 0.001 0.000 0.210 206 A C 1.323 179.069 177.584 0.271 0.000 1.168 206 A CA 0.297 52.333 52.037 -0.003 0.000 0.813 206 A CB -0.774 18.039 19.000 -0.312 0.000 0.861 206 A HN 1.500 nan 8.150 nan 0.000 0.481 207 G N -0.294 108.652 108.800 0.243 0.000 2.755 207 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 207 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 207 G C -0.745 174.286 174.900 0.219 0.000 1.427 207 G CA -0.138 45.046 45.100 0.140 0.000 0.873 207 G HN 0.319 nan 8.290 nan 0.000 0.580 208 D N -0.105 120.028 120.400 -0.446 0.000 2.434 208 D HA 0.410 5.050 4.640 0.001 0.000 0.252 208 D C 0.758 176.998 176.300 -0.100 0.000 1.185 208 D CA 0.915 54.789 54.000 -0.210 0.000 0.886 208 D CB 0.485 40.979 40.800 -0.510 0.000 1.148 208 D HN 0.405 nan 8.370 nan 0.000 0.483 209 S N 3.286 118.867 115.700 -0.199 0.000 2.949 209 S HA 0.131 4.602 4.470 0.001 0.000 0.246 209 S C 0.376 174.663 174.600 -0.523 0.000 0.899 209 S CA -0.456 57.322 58.200 -0.704 0.000 1.091 209 S CB 0.397 62.601 63.200 -1.660 0.000 1.199 209 S HN 0.416 nan 8.310 nan 0.000 0.507 210 L N 0.057 121.269 121.223 -0.019 0.000 2.860 210 L HA 0.343 4.684 4.340 0.001 0.000 0.251 210 L C 1.970 178.935 176.870 0.159 0.000 1.041 210 L CA 1.237 56.127 54.840 0.084 0.000 0.985 210 L CB -0.627 41.343 42.059 -0.147 0.000 1.656 210 L HN 0.204 nan 8.230 nan 0.000 0.526 211 T N 0.205 114.866 114.554 0.179 0.000 2.699 211 T HA -0.261 4.090 4.350 0.001 0.000 0.268 211 T C 1.636 176.437 174.700 0.170 0.000 1.036 211 T CA 2.332 64.537 62.100 0.175 0.000 1.147 211 T CB -0.528 68.469 68.868 0.214 0.000 0.862 211 T HN 0.346 nan 8.240 nan 0.000 0.446 212 F N 1.462 121.441 119.950 0.049 0.000 2.236 212 F HA -0.193 4.335 4.527 0.001 0.000 0.302 212 F C 1.975 177.727 175.800 -0.080 0.000 1.073 212 F CA 1.416 59.399 58.000 -0.029 0.000 1.336 212 F CB -0.204 38.755 39.000 -0.070 0.000 1.040 212 F HN 0.353 nan 8.300 nan 0.000 0.507 213 H N -0.509 118.690 119.070 0.215 0.000 2.519 213 H HA 0.130 4.686 4.556 0.001 0.000 0.289 213 H C 0.067 175.407 175.328 0.019 0.000 1.040 213 H CA -0.176 55.980 56.048 0.180 0.000 1.165 213 H CB -0.571 29.402 29.762 0.351 0.000 1.462 213 H HN 0.217 nan 8.280 nan 0.000 0.555 214 N N 1.491 120.214 118.700 0.037 0.000 2.508 214 N HA -0.103 4.638 4.740 0.001 0.000 0.264 214 N C 0.568 176.059 175.510 -0.033 0.000 1.216 214 N CA 0.289 53.323 53.050 -0.027 0.000 0.943 214 N CB 0.375 38.849 38.487 -0.022 0.000 1.113 214 N HN 0.075 nan 8.380 nan 0.000 0.447 215 N N 0.156 118.830 118.700 -0.043 0.000 2.776 215 N HA -0.188 4.552 4.740 0.001 0.000 0.249 215 N C -1.624 173.908 175.510 0.037 0.000 1.111 215 N CA 0.706 53.748 53.050 -0.015 0.000 0.711 215 N CB -0.740 37.735 38.487 -0.019 0.000 1.065 215 N HN 0.536 nan 8.380 nan 0.000 0.556 216 Q N -0.225 119.630 119.800 0.091 0.000 2.342 216 Q HA 0.518 4.858 4.340 0.001 0.000 0.267 216 Q C -0.065 176.136 176.000 0.336 0.000 1.038 216 Q CA -0.469 55.454 55.803 0.201 0.000 0.832 216 Q CB 1.817 30.726 28.738 0.285 0.000 1.323 216 Q HN 0.269 nan 8.270 nan 0.000 0.448 217 S N 1.034 116.922 115.700 0.315 0.000 2.617 217 S HA 0.428 4.898 4.470 0.001 0.000 0.259 217 S C -0.341 174.547 174.600 0.481 0.000 1.301 217 S CA -0.400 58.035 58.200 0.391 0.000 0.984 217 S CB 0.330 63.695 63.200 0.275 0.000 0.954 217 S HN 0.479 nan 8.310 nan 0.000 0.572 218 F N 0.857 120.978 119.950 0.284 0.000 2.422 218 F HA 0.572 5.100 4.527 0.001 0.000 0.333 218 F C -0.092 175.835 175.800 0.212 0.000 1.095 218 F CA -0.218 57.751 58.000 -0.052 0.000 1.038 218 F CB 1.146 39.985 39.000 -0.268 0.000 1.156 218 F HN 0.394 nan 8.300 nan 0.000 0.483 219 S N 2.547 118.008 115.700 -0.398 0.000 2.526 219 S HA 0.583 5.053 4.470 0.001 0.000 0.293 219 S C -0.459 174.012 174.600 -0.214 0.000 1.092 219 S CA -0.692 57.508 58.200 -0.001 0.000 0.980 219 S CB 1.803 65.091 63.200 0.147 0.000 1.048 219 S HN 0.828 nan 8.310 nan 0.000 0.483 220 T N -0.762 113.870 114.554 0.129 0.000 2.922 220 T HA 0.445 4.795 4.350 0.001 0.000 0.281 220 T C 1.109 175.856 174.700 0.079 0.000 1.005 220 T CA -0.938 61.190 62.100 0.047 0.000 0.982 220 T CB 0.768 69.764 68.868 0.213 0.000 1.158 220 T HN 0.584 nan 8.240 nan 0.000 0.566 221 K N 0.439 120.844 120.400 0.009 0.000 2.148 221 K HA -0.085 4.235 4.320 0.001 0.000 0.204 221 K C 1.290 177.895 176.600 0.009 0.000 1.050 221 K CA 1.587 57.874 56.287 0.001 0.000 0.942 221 K CB -0.364 32.046 32.500 -0.150 0.000 0.724 221 K HN 0.747 nan 8.250 nan 0.000 0.446 222 D N 0.464 120.875 120.400 0.018 0.000 2.339 222 D HA -0.078 4.563 4.640 0.001 0.000 0.217 222 D C -0.035 176.268 176.300 0.005 0.000 1.050 222 D CA 0.091 54.101 54.000 0.016 0.000 0.856 222 D CB 0.287 41.101 40.800 0.023 0.000 0.922 222 D HN 0.282 nan 8.370 nan 0.000 0.518 223 Q N 0.846 120.659 119.800 0.021 0.000 2.374 223 Q HA 0.128 4.468 4.340 0.001 0.000 0.250 223 Q C -1.956 174.029 176.000 -0.025 0.000 0.918 223 Q CA -0.564 55.187 55.803 -0.087 0.000 0.778 223 Q CB 1.435 29.963 28.738 -0.350 0.000 1.328 223 Q HN -0.093 nan 8.270 nan 0.000 0.445 224 D N 3.054 123.438 120.400 -0.025 0.000 2.396 224 D HA 0.196 4.836 4.640 0.001 0.000 0.225 224 D C -0.471 175.842 176.300 0.022 0.000 1.121 224 D CA -0.112 53.904 54.000 0.026 0.000 0.853 224 D CB 0.736 41.550 40.800 0.022 0.000 1.043 224 D HN 0.514 nan 8.370 nan 0.000 0.500 225 N N 3.162 121.903 118.700 0.070 0.000 2.291 225 N HA 0.078 4.818 4.740 0.001 0.000 0.244 225 N C -0.537 175.047 175.510 0.123 0.000 1.216 225 N CA -0.336 52.760 53.050 0.076 0.000 0.879 225 N CB 0.682 39.223 38.487 0.090 0.000 1.167 225 N HN 0.514 nan 8.380 nan 0.000 0.515 226 D N -0.515 119.967 120.400 0.138 0.000 2.451 226 D HA 0.192 4.833 4.640 0.001 0.000 0.259 226 D C 0.703 177.071 176.300 0.114 0.000 1.201 226 D CA -0.515 53.586 54.000 0.169 0.000 1.028 226 D CB 0.941 41.872 40.800 0.218 0.000 1.095 226 D HN -0.086 nan 8.370 nan 0.000 0.539 227 L N -0.406 120.884 121.223 0.112 0.000 2.978 227 L HA 0.286 4.626 4.340 0.001 0.000 0.239 227 L C 0.301 177.215 176.870 0.074 0.000 1.293 227 L CA -0.328 54.555 54.840 0.072 0.000 1.085 227 L CB -0.866 41.222 42.059 0.048 0.000 1.432 227 L HN 0.381 nan 8.230 nan 0.000 0.512 228 N N 0.402 119.151 118.700 0.083 0.000 2.448 228 N HA 0.074 4.814 4.740 0.001 0.000 0.279 228 N C 1.063 176.606 175.510 0.055 0.000 1.025 228 N CA -0.054 53.042 53.050 0.077 0.000 0.898 228 N CB 1.912 40.462 38.487 0.106 0.000 1.303 228 N HN 0.136 nan 8.380 nan 0.000 0.495 229 T N -0.127 114.452 114.554 0.041 0.000 3.003 229 T HA -0.031 4.319 4.350 0.001 0.000 0.270 229 T C 0.992 175.704 174.700 0.021 0.000 1.153 229 T CA 0.922 63.038 62.100 0.027 0.000 1.089 229 T CB -0.104 68.776 68.868 0.021 0.000 0.838 229 T HN 0.477 nan 8.240 nan 0.000 0.562 230 G N 0.290 109.106 108.800 0.026 0.000 3.075 230 G HA2 0.509 4.470 3.960 0.001 0.000 0.253 230 G HA3 0.509 4.470 3.960 0.001 0.000 0.253 230 G C -1.194 173.716 174.900 0.017 0.000 1.353 230 G CA -1.269 43.838 45.100 0.012 0.000 1.051 230 G HN 0.358 nan 8.290 nan 0.000 0.553 231 N N -0.712 117.987 118.700 -0.002 0.000 2.558 231 N HA 0.210 4.950 4.740 0.001 0.000 0.233 231 N C 1.088 176.579 175.510 -0.031 0.000 1.038 231 N CA -0.676 52.375 53.050 0.002 0.000 0.934 231 N CB 0.544 39.036 38.487 0.008 0.000 1.175 231 N HN 0.306 nan 8.380 nan 0.000 0.512 232 c N 2.418 120.996 118.600 -0.036 0.000 2.410 232 c HA -0.119 4.451 4.570 0.001 0.000 0.281 232 c C 2.491 176.399 174.090 -0.304 0.000 1.318 232 c CA 1.094 57.327 56.329 -0.160 0.000 1.776 232 c CB -1.337 40.968 42.510 -0.343 0.000 1.942 232 c HN 0.900 nan 8.230 nan 0.000 0.508 233 A N -0.241 122.517 122.820 -0.103 0.000 1.970 233 A HA 0.026 4.346 4.320 0.001 0.000 0.216 233 A C 2.199 179.889 177.584 0.177 0.000 1.170 233 A CA 1.433 53.540 52.037 0.117 0.000 0.645 233 A CB -0.400 18.737 19.000 0.230 0.000 0.816 233 A HN 0.360 nan 8.150 nan 0.000 0.447 234 V N -0.258 119.716 119.914 0.099 0.000 2.591 234 V HA -0.211 3.909 4.120 0.001 0.000 0.249 234 V C 2.519 178.553 176.094 -0.100 0.000 1.053 234 V CA 1.890 64.248 62.300 0.096 0.000 1.068 234 V CB -0.637 31.229 31.823 0.071 0.000 0.689 234 V HN 0.540 nan 8.190 nan 0.000 0.462 235 M N -0.751 118.713 119.600 -0.227 0.000 2.081 235 M HA -0.037 4.444 4.480 0.001 0.000 0.261 235 M C 1.685 177.601 176.300 -0.641 0.000 1.075 235 M CA 2.136 57.123 55.300 -0.522 0.000 1.133 235 M CB -0.267 31.853 32.600 -0.801 0.000 1.330 235 M HN 0.305 nan 8.290 nan 0.000 0.414 236 F N 0.146 120.034 119.950 -0.104 0.000 2.732 236 F HA 0.178 4.705 4.527 0.001 0.000 0.303 236 F C 0.493 176.233 175.800 -0.099 0.000 1.110 236 F CA 0.032 57.974 58.000 -0.097 0.000 1.355 236 F CB -0.544 38.410 39.000 -0.077 0.000 1.081 236 F HN 0.215 nan 8.300 nan 0.000 0.565 237 Q N 0.270 120.063 119.800 -0.012 0.000 2.468 237 Q HA -0.165 4.175 4.340 0.001 0.000 0.289 237 Q C 0.513 176.562 176.000 0.082 0.000 1.299 237 Q CA 0.420 56.144 55.803 -0.132 0.000 0.838 237 Q CB -1.487 27.063 28.738 -0.312 0.000 1.195 237 Q HN 0.669 nan 8.270 nan 0.000 0.456 238 G N -1.050 107.922 108.800 0.287 0.000 3.107 238 G HA2 0.907 4.868 3.960 0.001 0.000 0.233 238 G HA3 0.907 4.868 3.960 0.001 0.000 0.233 238 G C -1.669 173.385 174.900 0.257 0.000 1.168 238 G CA -0.023 45.251 45.100 0.289 0.000 0.801 238 G HN 0.624 nan 8.290 nan 0.000 0.605 239 A N -1.325 121.497 122.820 0.003 0.000 2.532 239 A HA 0.686 5.007 4.320 0.001 0.000 0.296 239 A C -1.639 175.475 177.584 -0.783 0.000 1.058 239 A CA -0.299 51.445 52.037 -0.488 0.000 0.729 239 A CB 0.752 19.169 19.000 -0.972 0.000 1.285 239 A HN 1.227 nan 8.150 nan 0.000 0.396 240 W N 2.233 122.492 121.300 -1.736 0.000 2.929 240 W HA 0.303 4.963 4.660 0.000 0.000 0.363 240 W C -1.315 174.421 176.519 -1.305 0.000 1.168 240 W CA -0.715 55.695 57.345 -1.559 0.000 1.163 240 W CB 0.748 29.298 29.460 -1.516 0.000 1.455 240 W HN 0.759 nan 8.180 nan 0.000 0.568 241 W N 4.123 125.021 121.300 -0.671 0.000 1.303 241 W HA 0.118 4.778 4.660 0.000 0.000 0.478 241 W C -0.509 176.149 176.519 0.232 0.000 0.604 241 W CA -0.145 57.110 57.345 -0.151 0.000 2.319 241 W CB -1.225 28.171 29.460 -0.106 0.000 1.443 241 W HN 0.033 nan 8.180 nan 0.000 0.249 242 Y N 1.375 121.938 120.300 0.440 0.000 2.426 242 Y HA -0.033 4.517 4.550 0.001 0.000 0.344 242 Y C 1.473 177.594 175.900 0.368 0.000 1.256 242 Y CA 0.511 58.926 58.100 0.525 0.000 1.451 242 Y CB 0.902 39.567 38.460 0.342 0.000 1.342 242 Y HN 0.104 nan 8.280 nan 0.000 0.600 243 K N 0.568 121.270 120.400 0.503 0.000 2.506 243 K HA 0.183 4.504 4.320 0.001 0.000 0.237 243 K C 0.039 176.766 176.600 0.212 0.000 1.276 243 K CA 0.270 56.686 56.287 0.215 0.000 0.753 243 K CB 0.505 32.965 32.500 -0.066 0.000 1.627 243 K HN 0.775 nan 8.250 nan 0.000 0.397 244 N N -0.110 118.739 118.700 0.250 0.000 2.528 244 N HA 0.128 4.868 4.740 0.001 0.000 0.266 244 N C -0.358 175.286 175.510 0.222 0.000 1.528 244 N CA -0.383 52.790 53.050 0.205 0.000 0.959 244 N CB 0.530 39.094 38.487 0.129 0.000 1.430 244 N HN 0.216 nan 8.380 nan 0.000 0.511 245 c N -0.123 118.589 118.600 0.187 0.000 2.393 245 c HA 0.309 4.879 4.570 0.001 0.000 0.332 245 c C 0.279 174.664 174.090 0.492 0.000 1.423 245 c CA 0.237 56.717 56.329 0.250 0.000 2.097 245 c CB -0.331 42.248 42.510 0.116 0.000 2.274 245 c HN 0.677 nan 8.230 nan 0.000 0.570 246 H N -1.083 118.071 119.070 0.141 0.000 3.037 246 H HA 0.242 4.798 4.556 0.001 0.000 0.336 246 H C -0.550 174.749 175.328 -0.049 0.000 1.323 246 H CA 0.389 56.642 56.048 0.343 0.000 1.159 246 H CB 0.754 30.801 29.762 0.474 0.000 1.882 246 H HN 0.117 nan 8.280 nan 0.000 0.535 247 T N -0.984 113.604 114.554 0.056 0.000 3.044 247 T HA 0.256 4.606 4.350 0.001 0.000 0.260 247 T C 0.181 174.851 174.700 -0.049 0.000 1.019 247 T CA 0.371 62.321 62.100 -0.249 0.000 0.921 247 T CB -0.280 68.292 68.868 -0.492 0.000 1.053 247 T HN 0.738 nan 8.240 nan 0.000 0.533 248 S N 0.776 116.628 115.700 0.254 0.000 2.536 248 S HA 0.676 5.146 4.470 0.001 0.000 0.271 248 S C -1.159 173.018 174.600 -0.705 0.000 1.134 248 S CA -0.833 57.279 58.200 -0.146 0.000 0.897 248 S CB 1.857 64.877 63.200 -0.300 0.000 1.094 248 S HN 0.069 nan 8.310 nan 0.000 0.473 249 N N 1.770 119.984 118.700 -0.810 0.000 2.636 249 N HA 0.250 4.990 4.740 0.001 0.000 0.287 249 N C -0.119 174.917 175.510 -0.790 0.000 1.817 249 N CA -0.358 52.028 53.050 -1.107 0.000 0.842 249 N CB 0.122 38.057 38.487 -0.920 0.000 1.353 249 N HN 0.501 nan 8.380 nan 0.000 0.500 250 L N 0.148 120.752 121.223 -1.032 0.000 2.456 250 L HA 0.159 4.500 4.340 0.001 0.000 0.224 250 L C 0.908 177.685 176.870 -0.155 0.000 1.148 250 L CA 0.970 55.591 54.840 -0.364 0.000 0.825 250 L CB -0.526 41.507 42.059 -0.043 0.000 0.937 250 L HN 0.331 nan 8.230 nan 0.000 0.450 251 N N -0.552 118.067 118.700 -0.135 0.000 2.251 251 N HA 0.135 4.875 4.740 0.001 0.000 0.217 251 N C 0.875 176.446 175.510 0.103 0.000 1.124 251 N CA 0.282 53.401 53.050 0.115 0.000 0.843 251 N CB 0.517 39.221 38.487 0.361 0.000 1.024 251 N HN 0.208 nan 8.380 nan 0.000 0.501 252 G N 0.087 108.864 108.800 -0.039 0.000 2.553 252 G HA2 0.198 4.158 3.960 0.001 0.000 0.278 252 G HA3 0.198 4.158 3.960 0.001 0.000 0.278 252 G C 0.244 175.162 174.900 0.031 0.000 1.349 252 G CA -0.527 44.572 45.100 -0.001 0.000 1.037 252 G HN 0.099 nan 8.290 nan 0.000 0.508 253 R N -0.925 119.573 120.500 -0.003 0.000 2.491 253 R HA 0.013 4.353 4.340 0.001 0.000 0.283 253 R C -0.891 175.430 176.300 0.036 0.000 1.072 253 R CA -0.290 55.826 56.100 0.027 0.000 1.048 253 R CB 0.715 30.988 30.300 -0.045 0.000 0.983 253 R HN 0.523 nan 8.270 nan 0.000 0.450 254 Y N 3.803 124.101 120.300 -0.003 0.000 2.530 254 Y HA 0.011 4.561 4.550 0.001 0.000 0.340 254 Y C 0.965 176.870 175.900 0.007 0.000 1.247 254 Y CA 0.211 58.319 58.100 0.014 0.000 1.727 254 Y CB -0.230 38.257 38.460 0.045 0.000 1.613 254 Y HN 0.521 nan 8.280 nan 0.000 0.464 255 L N 3.827 124.987 121.223 -0.104 0.000 2.591 255 L HA 0.110 4.451 4.340 0.001 0.000 0.228 255 L C 0.591 177.386 176.870 -0.124 0.000 1.133 255 L CA 0.136 54.924 54.840 -0.087 0.000 0.880 255 L CB -0.203 41.760 42.059 -0.161 0.000 1.033 255 L HN 0.502 nan 8.230 nan 0.000 0.450 256 R N 0.630 120.990 120.500 -0.234 0.000 3.125 256 R HA -0.143 4.198 4.340 0.001 0.000 0.258 256 R C 0.619 176.539 176.300 -0.632 0.000 0.968 256 R CA 0.262 56.104 56.100 -0.428 0.000 0.656 256 R CB -2.259 27.834 30.300 -0.346 0.000 1.251 256 R HN 0.608 nan 8.270 nan 0.000 0.428 257 G N -0.621 107.841 108.800 -0.564 0.000 2.503 257 G HA2 -0.308 3.652 3.960 0.001 0.000 0.235 257 G HA3 -0.308 3.652 3.960 0.001 0.000 0.235 257 G C -0.231 174.179 174.900 -0.818 0.000 1.179 257 G CA -0.154 44.373 45.100 -0.956 0.000 0.944 257 G HN 0.315 nan 8.290 nan 0.000 0.580 258 T N 2.091 116.423 114.554 -0.370 0.000 2.834 258 T HA 0.551 4.902 4.350 0.001 0.000 0.298 258 T C 0.110 174.722 174.700 -0.148 0.000 0.966 258 T CA 1.211 63.208 62.100 -0.173 0.000 1.141 258 T CB 0.518 69.383 68.868 -0.005 0.000 0.905 258 T HN 1.083 nan 8.240 nan 0.000 0.535 259 H N -0.542 118.497 119.070 -0.051 0.000 2.717 259 H HA 0.663 5.220 4.556 0.001 0.000 0.366 259 H C 1.022 176.365 175.328 0.025 0.000 1.132 259 H CA -1.043 54.986 56.048 -0.031 0.000 1.180 259 H CB 1.006 30.739 29.762 -0.049 0.000 1.678 259 H HN 0.472 nan 8.280 nan 0.000 0.537 260 G N 1.298 110.193 108.800 0.158 0.000 2.394 260 G HA2 -0.124 3.836 3.960 0.001 0.000 0.215 260 G HA3 -0.124 3.836 3.960 0.001 0.000 0.215 260 G C 0.329 175.356 174.900 0.212 0.000 1.165 260 G CA 0.394 45.574 45.100 0.134 0.000 0.784 260 G HN 0.887 nan 8.290 nan 0.000 0.535 261 S N -0.217 115.620 115.700 0.228 0.000 2.559 261 S HA 0.209 4.680 4.470 0.001 0.000 0.282 261 S C -0.350 174.471 174.600 0.368 0.000 1.336 261 S CA -0.643 57.685 58.200 0.212 0.000 1.037 261 S CB 0.725 63.968 63.200 0.072 0.000 0.853 261 S HN 0.180 nan 8.310 nan 0.000 0.523 262 F N 2.737 122.773 119.950 0.142 0.000 2.404 262 F HA 0.501 5.029 4.527 0.001 0.000 0.358 262 F C 1.027 177.011 175.800 0.306 0.000 1.120 262 F CA -0.553 57.561 58.000 0.189 0.000 1.144 262 F CB -0.172 38.892 39.000 0.106 0.000 1.133 262 F HN 1.150 nan 8.300 nan 0.000 0.495 263 A N 4.385 127.091 122.820 -0.190 0.000 2.799 263 A HA -0.332 3.989 4.320 0.001 0.000 0.287 263 A C 0.793 178.513 177.584 0.227 0.000 1.484 263 A CA 1.379 53.343 52.037 -0.122 0.000 0.813 263 A CB -2.585 15.847 19.000 -0.948 0.000 1.009 263 A HN 0.948 nan 8.150 nan 0.000 0.545 264 N N -0.458 118.299 118.700 0.096 0.000 2.235 264 N HA 0.364 5.105 4.740 0.001 0.000 0.231 264 N C 0.527 175.943 175.510 -0.158 0.000 1.177 264 N CA 0.766 53.822 53.050 0.010 0.000 0.874 264 N CB -0.252 38.207 38.487 -0.046 0.000 1.097 264 N HN 0.752 nan 8.380 nan 0.000 0.518 265 G N 0.196 108.876 108.800 -0.200 0.000 2.642 265 G HA2 0.534 4.495 3.960 0.001 0.000 0.291 265 G HA3 0.534 4.495 3.960 0.001 0.000 0.291 265 G C -0.286 174.593 174.900 -0.036 0.000 1.345 265 G CA -0.928 44.061 45.100 -0.186 0.000 1.043 265 G HN 0.201 nan 8.290 nan 0.000 0.528 266 I N 2.216 122.778 120.570 -0.012 0.000 2.455 266 I HA 0.060 4.231 4.170 0.001 0.000 0.303 266 I C -0.481 175.748 176.117 0.186 0.000 1.180 266 I CA -0.173 61.137 61.300 0.016 0.000 1.469 266 I CB -0.721 37.272 38.000 -0.012 0.000 1.480 266 I HN 0.128 nan 8.210 nan 0.000 0.669 267 N N 5.834 124.614 118.700 0.134 0.000 2.361 267 N HA 0.361 5.102 4.740 0.001 0.000 0.302 267 N C -1.303 174.368 175.510 0.268 0.000 1.074 267 N CA -0.523 52.677 53.050 0.251 0.000 0.850 267 N CB 2.450 41.078 38.487 0.234 0.000 1.228 267 N HN 0.510 nan 8.380 nan 0.000 0.491 268 W N 3.501 124.877 121.300 0.127 0.000 2.543 268 W HA 0.225 4.885 4.660 0.001 0.000 0.318 268 W C 0.759 177.246 176.519 -0.053 0.000 1.002 268 W CA -0.597 56.771 57.345 0.038 0.000 1.302 268 W CB 1.270 30.767 29.460 0.061 0.000 1.299 268 W HN 0.639 nan 8.180 nan 0.000 0.424 269 K N 1.931 122.140 120.400 -0.319 0.000 2.032 269 K HA -0.199 4.121 4.320 0.001 0.000 0.209 269 K C 1.875 178.314 176.600 -0.268 0.000 1.048 269 K CA 2.325 58.291 56.287 -0.535 0.000 0.927 269 K CB -0.177 31.826 32.500 -0.830 0.000 0.712 269 K HN 0.431 nan 8.250 nan 0.000 0.441 270 S N -0.679 114.904 115.700 -0.195 0.000 2.515 270 S HA -0.003 4.468 4.470 0.001 0.000 0.231 270 S C 1.588 176.283 174.600 0.158 0.000 0.987 270 S CA 0.612 58.792 58.200 -0.034 0.000 0.936 270 S CB -0.080 63.092 63.200 -0.045 0.000 0.766 270 S HN 0.426 nan 8.310 nan 0.000 0.528 271 G N 2.021 111.050 108.800 0.382 0.000 2.620 271 G HA2 0.146 4.106 3.960 0.001 0.000 0.200 271 G HA3 0.146 4.106 3.960 0.001 0.000 0.200 271 G C 0.973 175.963 174.900 0.149 0.000 1.710 271 G CA -0.110 45.210 45.100 0.367 0.000 0.919 271 G HN 0.385 nan 8.290 nan 0.000 0.455 272 K N 1.113 121.580 120.400 0.113 0.000 2.374 272 K HA 0.290 4.611 4.320 0.001 0.000 0.196 272 K C 1.101 177.664 176.600 -0.062 0.000 1.023 272 K CA 0.649 56.858 56.287 -0.131 0.000 1.103 272 K CB 0.447 32.654 32.500 -0.488 0.000 0.848 272 K HN 0.771 nan 8.250 nan 0.000 0.528 273 G N 1.046 109.831 108.800 -0.024 0.000 2.660 273 G HA2 -0.302 3.659 3.960 0.001 0.000 0.215 273 G HA3 -0.302 3.659 3.960 0.001 0.000 0.215 273 G C -0.049 174.787 174.900 -0.106 0.000 1.345 273 G CA -0.466 44.553 45.100 -0.134 0.000 0.877 273 G HN 0.115 nan 8.290 nan 0.000 0.549 274 Y N 1.201 121.501 120.300 0.000 0.000 2.529 274 Y HA 0.219 4.769 4.550 0.001 0.000 0.290 274 Y C 2.319 178.223 175.900 0.007 0.000 1.177 274 Y CA 1.056 59.127 58.100 -0.049 0.000 1.305 274 Y CB 0.338 38.710 38.460 -0.146 0.000 1.047 274 Y HN 0.417 nan 8.280 nan 0.000 0.522 275 N N -1.546 117.178 118.700 0.041 0.000 2.240 275 N HA 0.003 4.744 4.740 0.001 0.000 0.240 275 N C -1.284 173.851 175.510 -0.625 0.000 1.277 275 N CA 0.113 52.965 53.050 -0.330 0.000 0.873 275 N CB 0.736 39.172 38.487 -0.085 0.000 1.222 275 N HN 0.163 nan 8.380 nan 0.000 0.507 276 Y N 0.952 120.999 120.300 -0.422 0.000 2.361 276 Y HA 0.354 4.905 4.550 0.001 0.000 0.337 276 Y C -0.722 175.126 175.900 -0.087 0.000 0.965 276 Y CA -0.770 57.149 58.100 -0.302 0.000 1.091 276 Y CB 1.637 39.935 38.460 -0.270 0.000 1.182 276 Y HN -0.215 nan 8.280 nan 0.000 0.450 277 S N 6.094 121.584 115.700 -0.351 0.000 2.498 277 S HA 0.427 4.897 4.470 0.001 0.000 0.324 277 S C -1.017 173.455 174.600 -0.214 0.000 1.071 277 S CA -0.413 57.729 58.200 -0.097 0.000 1.113 277 S CB -0.083 63.102 63.200 -0.025 0.000 0.976 277 S HN 0.572 nan 8.310 nan 0.000 0.462 278 Y N 3.137 123.386 120.300 -0.086 0.000 2.546 278 Y HA 0.071 4.622 4.550 0.001 0.000 0.351 278 Y C 1.813 177.457 175.900 -0.428 0.000 1.266 278 Y CA 0.442 58.464 58.100 -0.130 0.000 1.487 278 Y CB 0.520 38.907 38.460 -0.122 0.000 1.365 278 Y HN 0.686 nan 8.280 nan 0.000 0.642 279 K N 0.032 120.074 120.400 -0.597 0.000 2.098 279 K HA 0.145 4.465 4.320 0.001 0.000 0.203 279 K C -0.568 175.891 176.600 -0.235 0.000 1.051 279 K CA 0.775 56.522 56.287 -0.899 0.000 0.957 279 K CB 0.236 31.841 32.500 -1.492 0.000 0.738 279 K HN 0.403 nan 8.250 nan 0.000 0.447 280 V N 0.655 120.447 119.914 -0.204 0.000 2.876 280 V HA 0.332 4.453 4.120 0.001 0.000 0.312 280 V C -1.059 174.919 176.094 -0.193 0.000 1.085 280 V CA -0.828 61.386 62.300 -0.143 0.000 0.945 280 V CB 1.755 33.460 31.823 -0.197 0.000 1.017 280 V HN 0.313 nan 8.190 nan 0.000 0.428 281 S N 3.199 118.785 115.700 -0.189 0.000 2.546 281 S HA 0.748 5.219 4.470 0.001 0.000 0.272 281 S C -1.376 173.074 174.600 -0.250 0.000 1.140 281 S CA -0.708 57.334 58.200 -0.262 0.000 0.920 281 S CB 2.181 65.240 63.200 -0.236 0.000 1.083 281 S HN 0.752 nan 8.310 nan 0.000 0.476 282 E N 2.660 122.683 120.200 -0.295 0.000 2.308 282 E HA 0.453 4.803 4.350 0.001 0.000 0.275 282 E C -1.241 175.125 176.600 -0.391 0.000 0.890 282 E CA -0.642 55.560 56.400 -0.330 0.000 0.754 282 E CB 2.334 31.854 29.700 -0.301 0.000 1.207 282 E HN 0.700 nan 8.360 nan 0.000 0.426 283 M N 3.301 122.576 119.600 -0.540 0.000 2.181 283 M HA 0.406 4.886 4.480 0.001 0.000 0.323 283 M C -0.699 175.025 176.300 -0.961 0.000 1.004 283 M CA -0.700 54.162 55.300 -0.731 0.000 0.941 283 M CB 1.495 33.586 32.600 -0.848 0.000 1.579 283 M HN 0.347 nan 8.290 nan 0.000 0.427 284 K N 1.902 121.990 120.400 -0.519 0.000 2.477 284 K HA 0.853 5.173 4.320 0.001 0.000 0.255 284 K C -1.125 175.589 176.600 0.189 0.000 0.952 284 K CA -0.967 55.216 56.287 -0.173 0.000 0.826 284 K CB 2.484 34.890 32.500 -0.156 0.000 1.331 284 K HN 0.534 nan 8.250 nan 0.000 0.437 285 V N -1.464 118.688 119.914 0.396 0.000 2.864 285 V HA 0.761 4.882 4.120 0.001 0.000 0.314 285 V C -0.777 175.523 176.094 0.343 0.000 1.073 285 V CA -0.983 61.576 62.300 0.432 0.000 0.956 285 V CB 1.739 33.751 31.823 0.314 0.000 1.023 285 V HN 0.998 nan 8.190 nan 0.000 0.435 286 R N 2.489 123.052 120.500 0.105 0.000 2.535 286 R HA 0.486 4.826 4.340 0.001 0.000 0.274 286 R C -3.122 173.078 176.300 -0.166 0.000 1.090 286 R CA -1.818 54.120 56.100 -0.271 0.000 0.930 286 R CB 2.700 32.379 30.300 -1.035 0.000 1.223 286 R HN 0.601 nan 8.270 nan 0.000 0.441 287 P HA -0.147 nan 4.420 nan 0.000 0.252 287 P C -0.640 176.603 177.300 -0.095 0.000 1.136 287 P CA 0.754 63.799 63.100 -0.092 0.000 0.778 287 P CB 0.289 31.925 31.700 -0.106 0.000 0.722 288 A N 0.000 122.798 122.820 -0.037 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 288 A CB 0.000 19.019 19.000 0.031 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486