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 3idj_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSC 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.328 176.300 0.047 0.000 0.893 1 R CA 0.000 56.118 56.100 0.030 0.000 0.921 1 R CB 0.000 30.317 30.300 0.029 0.000 0.687 2 I N 3.800 124.392 120.570 0.036 0.000 2.365 2 I HA 0.469 4.640 4.170 0.001 0.000 0.291 2 I C 0.202 176.373 176.117 0.091 0.000 1.004 2 I CA -0.377 60.970 61.300 0.077 0.000 1.311 2 I CB 1.854 39.831 38.000 -0.039 0.000 1.401 2 I HN 0.766 nan 8.210 nan 0.000 0.491 3 T N 4.423 119.061 114.554 0.140 0.000 2.912 3 T HA 0.780 5.130 4.350 0.001 0.000 0.299 3 T C -0.905 173.904 174.700 0.182 0.000 1.052 3 T CA -0.778 61.399 62.100 0.129 0.000 0.996 3 T CB 1.777 70.700 68.868 0.090 0.000 1.070 3 T HN 0.261 nan 8.240 nan 0.000 0.465 4 L N 1.451 122.774 121.223 0.166 0.000 2.371 4 L HA 0.802 5.142 4.340 0.001 0.000 0.262 4 L C -0.383 176.564 176.870 0.128 0.000 1.006 4 L CA -0.732 54.214 54.840 0.177 0.000 0.818 4 L CB 2.437 44.583 42.059 0.145 0.000 1.354 4 L HN 0.854 nan 8.230 nan 0.000 0.415 5 K N 1.219 121.686 120.400 0.110 0.000 2.535 5 K HA 0.540 4.860 4.320 0.001 0.000 0.251 5 K C -1.456 175.208 176.600 0.106 0.000 0.942 5 K CA -0.631 55.717 56.287 0.102 0.000 0.798 5 K CB 1.819 34.369 32.500 0.083 0.000 1.267 5 K HN 0.560 nan 8.250 nan 0.000 0.434 6 E N 1.140 121.421 120.200 0.134 0.000 2.266 6 E HA 0.303 4.654 4.350 0.001 0.000 0.277 6 E C -0.956 175.742 176.600 0.163 0.000 1.018 6 E CA -0.311 56.211 56.400 0.205 0.000 0.840 6 E CB 1.638 31.508 29.700 0.283 0.000 1.082 6 E HN 0.547 nan 8.360 nan 0.000 0.395 7 S N 0.557 116.357 115.700 0.167 0.000 2.569 7 S HA 0.950 5.421 4.470 0.001 0.000 0.280 7 S C -0.066 174.577 174.600 0.071 0.000 1.111 7 S CA -0.409 57.848 58.200 0.096 0.000 0.887 7 S CB 2.120 65.360 63.200 0.067 0.000 1.095 7 S HN 0.758 nan 8.310 nan 0.000 0.476 8 G N 0.583 109.401 108.800 0.030 0.000 2.315 8 G HA2 0.531 4.492 3.960 0.001 0.000 0.294 8 G HA3 0.531 4.492 3.960 0.001 0.000 0.294 8 G C -3.650 171.243 174.900 -0.012 0.000 1.300 8 G CA -0.819 44.275 45.100 -0.011 0.000 0.843 8 G HN 0.706 nan 8.290 nan 0.000 0.527 9 P HA 0.335 nan 4.420 nan 0.000 0.281 9 P C -1.768 175.530 177.300 -0.004 0.000 1.252 9 P CA -1.434 61.658 63.100 -0.013 0.000 0.778 9 P CB 1.515 33.203 31.700 -0.020 0.000 0.895 10 P HA -0.008 nan 4.420 nan 0.000 0.225 10 P C -0.153 177.179 177.300 0.052 0.000 1.156 10 P CA 0.953 64.070 63.100 0.029 0.000 0.787 10 P CB 0.459 32.173 31.700 0.023 0.000 0.802 11 L N -0.397 120.862 121.223 0.061 0.000 2.386 11 L HA 0.434 4.775 4.340 0.001 0.000 0.271 11 L C -0.380 176.532 176.870 0.071 0.000 0.993 11 L CA -0.771 54.134 54.840 0.108 0.000 0.819 11 L CB 2.472 44.631 42.059 0.166 0.000 1.294 11 L HN -0.321 nan 8.230 nan 0.000 0.414 12 V N 2.294 122.248 119.914 0.067 0.000 3.012 12 V HA 0.517 4.638 4.120 0.001 0.000 0.307 12 V C -0.578 175.527 176.094 0.018 0.000 1.166 12 V CA -1.188 61.125 62.300 0.021 0.000 0.974 12 V CB 2.566 34.379 31.823 -0.017 0.000 1.040 12 V HN 0.594 nan 8.190 nan 0.000 0.428 13 K N 2.697 123.093 120.400 -0.006 0.000 2.098 13 K HA 0.545 4.866 4.320 0.001 0.000 0.258 13 K C -2.727 173.855 176.600 -0.030 0.000 0.973 13 K CA -1.794 54.477 56.287 -0.025 0.000 0.898 13 K CB 1.263 33.742 32.500 -0.036 0.000 1.057 13 K HN 0.342 nan 8.250 nan 0.000 0.447 14 P HA -0.143 nan 4.420 nan 0.000 0.266 14 P C 0.223 177.502 177.300 -0.034 0.000 1.193 14 P CA 1.007 64.087 63.100 -0.034 0.000 0.770 14 P CB 0.405 32.081 31.700 -0.039 0.000 0.836 15 T N -1.833 112.702 114.554 -0.032 0.000 8.650 15 T HA -0.259 4.091 4.350 0.001 0.000 0.321 15 T C 0.390 175.069 174.700 -0.036 0.000 2.013 15 T CA 0.901 62.982 62.100 -0.032 0.000 3.192 15 T CB -2.164 66.686 68.868 -0.030 0.000 2.061 15 T HN 0.524 nan 8.240 nan 0.000 1.035 16 Q N 1.345 121.122 119.800 -0.037 0.000 2.396 16 Q HA 0.539 4.880 4.340 0.001 0.000 0.221 16 Q C -0.108 175.860 176.000 -0.053 0.000 1.025 16 Q CA 0.095 55.873 55.803 -0.041 0.000 0.946 16 Q CB 0.680 29.395 28.738 -0.037 0.000 1.224 16 Q HN 0.442 nan 8.270 nan 0.000 0.539 17 T N 1.728 116.247 114.554 -0.058 0.000 2.767 17 T HA 0.389 4.739 4.350 0.001 0.000 0.288 17 T C -0.903 173.741 174.700 -0.093 0.000 0.963 17 T CA -0.516 61.539 62.100 -0.075 0.000 1.019 17 T CB 0.428 69.256 68.868 -0.068 0.000 0.923 17 T HN 0.244 nan 8.240 nan 0.000 0.468 18 L N 4.157 125.303 121.223 -0.129 0.000 2.282 18 L HA 0.581 4.921 4.340 0.001 0.000 0.288 18 L C -0.313 176.434 176.870 -0.206 0.000 1.033 18 L CA 0.124 54.860 54.840 -0.174 0.000 0.807 18 L CB 1.326 43.244 42.059 -0.235 0.000 1.209 18 L HN 0.545 nan 8.230 nan 0.000 0.423 19 T N 6.710 121.155 114.554 -0.181 0.000 2.791 19 T HA 0.568 4.919 4.350 0.001 0.000 0.288 19 T C -0.425 174.160 174.700 -0.191 0.000 0.999 19 T CA -0.277 61.717 62.100 -0.175 0.000 0.952 19 T CB 0.595 69.401 68.868 -0.104 0.000 0.938 19 T HN 0.429 nan 8.240 nan 0.000 0.444 20 L N 2.891 123.946 121.223 -0.280 0.000 2.346 20 L HA 0.618 4.959 4.340 0.001 0.000 0.276 20 L C 0.129 176.974 176.870 -0.042 0.000 1.006 20 L CA -0.827 53.867 54.840 -0.243 0.000 0.817 20 L CB 2.075 43.793 42.059 -0.569 0.000 1.272 20 L HN 0.529 nan 8.230 nan 0.000 0.421 21 T N 0.902 115.556 114.554 0.167 0.000 2.807 21 T HA 0.244 4.594 4.350 0.001 0.000 0.279 21 T C -0.847 174.089 174.700 0.392 0.000 0.993 21 T CA -0.340 61.921 62.100 0.269 0.000 0.970 21 T CB 1.565 70.507 68.868 0.124 0.000 0.950 21 T HN 0.605 nan 8.240 nan 0.000 0.441 22 c N 3.977 122.816 118.600 0.397 0.000 2.271 22 c HA 0.670 5.240 4.570 0.001 0.000 0.323 22 c C 0.189 174.377 174.090 0.163 0.000 1.245 22 c CA -0.404 56.044 56.329 0.199 0.000 1.548 22 c CB -1.260 41.236 42.510 -0.022 0.000 2.214 22 c HN 0.884 nan 8.230 nan 0.000 0.477 23 S N 5.725 121.477 115.700 0.087 0.000 2.462 23 S HA 0.821 5.291 4.470 0.001 0.000 0.294 23 S C -0.616 173.991 174.600 0.011 0.000 1.144 23 S CA -0.377 57.791 58.200 -0.053 0.000 1.088 23 S CB 0.725 63.889 63.200 -0.059 0.000 1.009 23 S HN 0.746 nan 8.310 nan 0.000 0.484 24 F N -0.165 119.721 119.950 -0.106 0.000 2.650 24 F HA 0.932 5.460 4.527 0.001 0.000 0.320 24 F C -0.276 175.367 175.800 -0.262 0.000 1.091 24 F CA -1.109 56.797 58.000 -0.156 0.000 0.962 24 F CB 1.117 40.004 39.000 -0.190 0.000 1.363 24 F HN 0.532 nan 8.300 nan 0.000 0.482 25 S N -1.276 114.468 115.700 0.074 0.000 2.596 25 S HA 0.694 5.164 4.470 0.001 0.000 0.270 25 S C -0.045 174.590 174.600 0.059 0.000 1.155 25 S CA -0.414 57.773 58.200 -0.021 0.000 0.827 25 S CB 1.052 64.233 63.200 -0.031 0.000 1.130 25 S HN 2.507 nan 8.310 nan 0.000 0.467 26 G N 0.008 108.838 108.800 0.050 0.000 2.176 26 G HA2 -0.024 3.936 3.960 0.001 0.000 0.232 26 G HA3 -0.024 3.936 3.960 0.001 0.000 0.232 26 G C -0.202 174.830 174.900 0.221 0.000 0.986 26 G CA 0.466 45.636 45.100 0.117 0.000 0.643 26 G HN 2.080 nan 8.290 nan 0.000 0.522 27 F N -0.840 119.170 119.950 0.099 0.000 2.741 27 F HA 0.829 5.357 4.527 0.001 0.000 0.311 27 F C -0.640 175.281 175.800 0.200 0.000 1.149 27 F CA -0.917 57.132 58.000 0.081 0.000 0.930 27 F CB 1.148 40.129 39.000 -0.032 0.000 1.312 27 F HN 0.402 nan 8.300 nan 0.000 0.450 28 S N 1.572 117.480 115.700 0.346 0.000 2.501 28 S HA 0.510 4.981 4.470 0.001 0.000 0.301 28 S C 0.104 174.928 174.600 0.373 0.000 1.096 28 S CA -0.573 57.786 58.200 0.265 0.000 1.063 28 S CB 1.487 64.797 63.200 0.183 0.000 1.042 28 S HN 0.854 nan 8.310 nan 0.000 0.494 29 L N 4.809 126.238 121.223 0.344 0.000 2.395 29 L HA 0.150 4.491 4.340 0.001 0.000 0.218 29 L C 2.200 179.186 176.870 0.193 0.000 1.130 29 L CA 1.775 56.791 54.840 0.294 0.000 0.826 29 L CB -0.785 41.466 42.059 0.320 0.000 0.941 29 L HN 0.856 nan 8.230 nan 0.000 0.451 30 S N -2.541 113.265 115.700 0.176 0.000 2.603 30 S HA 0.050 4.520 4.470 0.001 0.000 0.220 30 S C 0.562 175.248 174.600 0.142 0.000 0.967 30 S CA -0.523 57.758 58.200 0.135 0.000 0.920 30 S CB -0.591 62.676 63.200 0.113 0.000 0.773 30 S HN 0.316 nan 8.310 nan 0.000 0.529 31 D N 1.787 122.287 120.400 0.167 0.000 2.362 31 D HA 0.153 4.793 4.640 0.001 0.000 0.242 31 D C -0.259 176.137 176.300 0.160 0.000 1.132 31 D CA -0.217 53.889 54.000 0.176 0.000 0.907 31 D CB 0.386 41.304 40.800 0.196 0.000 1.195 31 D HN 0.315 nan 8.370 nan 0.000 0.429 32 F N 0.819 120.803 119.950 0.057 0.000 2.608 32 F HA 0.198 4.726 4.527 0.001 0.000 0.380 32 F C 1.652 177.465 175.800 0.022 0.000 1.083 32 F CA 0.897 58.918 58.000 0.034 0.000 1.266 32 F CB 0.304 39.316 39.000 0.021 0.000 1.076 32 F HN 0.577 nan 8.300 nan 0.000 0.574 33 G N 3.755 111.948 108.800 -1.010 0.000 2.216 33 G HA2 -0.293 3.668 3.960 0.001 0.000 0.269 33 G HA3 -0.293 3.668 3.960 0.001 0.000 0.269 33 G C 0.237 174.985 174.900 -0.253 0.000 0.981 33 G CA 0.422 45.086 45.100 -0.726 0.000 0.658 33 G HN 0.755 nan 8.290 nan 0.000 0.539 34 V N 0.074 119.897 119.914 -0.151 0.000 3.237 34 V HA 0.651 4.772 4.120 0.001 0.000 0.305 34 V C 1.082 177.108 176.094 -0.114 0.000 1.096 34 V CA 0.796 62.999 62.300 -0.162 0.000 1.130 34 V CB 1.344 33.105 31.823 -0.103 0.000 1.048 34 V HN 1.366 nan 8.190 nan 0.000 0.484 35 G N 1.017 109.544 108.800 -0.455 0.000 2.466 35 G HA2 0.467 4.428 3.960 0.001 0.000 0.291 35 G HA3 0.467 4.428 3.960 0.001 0.000 0.291 35 G C -2.388 172.222 174.900 -0.482 0.000 1.460 35 G CA -0.801 44.060 45.100 -0.398 0.000 0.791 35 G HN 0.542 nan 8.290 nan 0.000 0.505 36 W N -0.260 120.826 121.300 -0.356 0.000 2.632 36 W HA 0.767 5.428 4.660 0.001 0.000 0.328 36 W C -0.566 175.817 176.519 -0.226 0.000 1.044 36 W CA -0.599 56.621 57.345 -0.209 0.000 1.225 36 W CB 2.218 31.609 29.460 -0.115 0.000 1.396 36 W HN 0.355 nan 8.180 nan 0.000 0.499 37 I N 3.422 124.133 120.570 0.236 0.000 2.686 37 I HA 0.485 4.655 4.170 0.001 0.000 0.295 37 I C -0.183 176.135 176.117 0.334 0.000 1.114 37 I CA -1.202 60.249 61.300 0.253 0.000 1.038 37 I CB 1.886 40.081 38.000 0.325 0.000 1.238 37 I HN 0.374 nan 8.210 nan 0.000 0.420 38 R N 4.283 124.869 120.500 0.143 0.000 2.892 38 R HA 0.779 5.119 4.340 0.001 0.000 0.265 38 R C -1.310 175.002 176.300 0.020 0.000 1.025 38 R CA -0.797 55.202 56.100 -0.169 0.000 0.982 38 R CB 2.068 31.973 30.300 -0.658 0.000 1.185 38 R HN 0.694 nan 8.270 nan 0.000 0.484 39 Q N 2.204 121.971 119.800 -0.056 0.000 2.483 39 Q HA 0.363 4.703 4.340 0.001 0.000 0.245 39 Q C -2.568 173.431 176.000 -0.002 0.000 0.902 39 Q CA -1.995 53.849 55.803 0.069 0.000 0.767 39 Q CB 2.394 31.295 28.738 0.271 0.000 1.341 39 Q HN 0.462 nan 8.270 nan 0.000 0.453 40 P HA 0.127 nan 4.420 nan 0.000 0.271 40 P C -2.557 174.770 177.300 0.045 0.000 1.218 40 P CA -1.097 62.013 63.100 0.017 0.000 0.780 40 P CB -0.027 31.689 31.700 0.026 0.000 0.901 41 P HA -0.133 nan 4.420 nan 0.000 0.259 41 P C 1.061 178.400 177.300 0.065 0.000 1.163 41 P CA 1.369 64.510 63.100 0.069 0.000 0.760 41 P CB -0.304 31.448 31.700 0.088 0.000 0.762 42 G N 2.437 111.275 108.800 0.064 0.000 2.196 42 G HA2 -0.283 3.678 3.960 0.001 0.000 0.268 42 G HA3 -0.283 3.678 3.960 0.001 0.000 0.268 42 G C 0.322 175.253 174.900 0.051 0.000 0.975 42 G CA 0.500 45.633 45.100 0.056 0.000 0.648 42 G HN 0.590 nan 8.290 nan 0.000 0.538 43 K N 0.152 120.584 120.400 0.053 0.000 2.419 43 K HA 0.766 5.086 4.320 0.001 0.000 0.246 43 K C 0.822 177.455 176.600 0.054 0.000 1.037 43 K CA -0.274 56.043 56.287 0.049 0.000 0.982 43 K CB 1.018 33.547 32.500 0.048 0.000 1.283 43 K HN 0.388 nan 8.250 nan 0.000 0.500 44 A N 0.774 123.626 122.820 0.053 0.000 2.296 44 A HA 0.342 4.663 4.320 0.001 0.000 0.264 44 A C -0.065 177.569 177.584 0.083 0.000 1.097 44 A CA -0.484 51.587 52.037 0.058 0.000 0.811 44 A CB -0.035 18.996 19.000 0.052 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.490 121.770 121.223 0.096 0.000 2.426 45 L HA 0.350 4.691 4.340 0.001 0.000 0.271 45 L C 0.601 177.569 176.870 0.164 0.000 1.169 45 L CA 0.157 55.087 54.840 0.150 0.000 0.836 45 L CB 0.569 42.725 42.059 0.162 0.000 1.112 45 L HN 0.871 nan 8.230 nan 0.000 0.465 46 E N 2.234 122.547 120.200 0.188 0.000 2.246 46 E HA 0.152 4.503 4.350 0.001 0.000 0.266 46 E C -1.585 175.179 176.600 0.273 0.000 0.880 46 E CA -0.820 55.699 56.400 0.198 0.000 0.762 46 E CB 1.201 30.979 29.700 0.131 0.000 1.180 46 E HN 0.471 nan 8.360 nan 0.000 0.416 47 W N 6.274 127.636 121.300 0.103 0.000 2.266 47 W HA 0.218 4.879 4.660 0.001 0.000 0.317 47 W C -0.304 176.284 176.519 0.115 0.000 1.310 47 W CA -0.100 57.306 57.345 0.103 0.000 1.207 47 W CB 0.666 30.170 29.460 0.074 0.000 1.199 47 W HN 0.695 nan 8.180 nan 0.000 0.544 48 L N 4.254 125.255 121.223 -0.369 0.000 2.435 48 L HA 0.547 4.888 4.340 0.001 0.000 0.195 48 L C 0.860 177.315 176.870 -0.693 0.000 1.072 48 L CA 0.373 55.027 54.840 -0.310 0.000 0.833 48 L CB -0.649 41.363 42.059 -0.078 0.000 1.081 48 L HN 0.508 nan 8.230 nan 0.000 0.485 49 A N -0.467 121.678 122.820 -1.124 0.000 2.566 49 A HA 0.674 4.995 4.320 0.001 0.000 0.290 49 A C -1.905 175.195 177.584 -0.807 0.000 1.071 49 A CA -0.329 51.104 52.037 -1.007 0.000 0.658 49 A CB 1.685 20.460 19.000 -0.375 0.000 1.285 49 A HN 0.032 nan 8.150 nan 0.000 0.427 50 I N 0.190 120.466 120.570 -0.491 0.000 2.827 50 I HA 0.755 4.925 4.170 0.001 0.000 0.298 50 I C -1.823 174.044 176.117 -0.418 0.000 1.235 50 I CA -0.982 60.101 61.300 -0.362 0.000 1.021 50 I CB 1.809 39.690 38.000 -0.198 0.000 1.259 50 I HN 0.808 nan 8.210 nan 0.000 0.427 51 I N 5.881 126.172 120.570 -0.466 0.000 2.582 51 I HA 0.472 4.643 4.170 0.001 0.000 0.292 51 I C -1.549 174.306 176.117 -0.438 0.000 1.066 51 I CA -0.382 60.712 61.300 -0.344 0.000 1.053 51 I CB 1.674 39.596 38.000 -0.130 0.000 1.241 51 I HN 0.539 nan 8.210 nan 0.000 0.421 52 Y N 3.589 123.845 120.300 -0.073 0.000 2.568 52 Y HA 0.269 4.820 4.550 0.001 0.000 0.327 52 Y C 1.676 177.542 175.900 -0.058 0.000 1.163 52 Y CA -0.064 57.980 58.100 -0.094 0.000 1.219 52 Y CB 1.464 39.852 38.460 -0.120 0.000 1.308 52 Y HN 0.636 nan 8.280 nan 0.000 0.503 53 S N -0.526 115.248 115.700 0.122 0.000 2.383 53 S HA -0.237 4.234 4.470 0.001 0.000 0.229 53 S C 1.085 175.725 174.600 0.066 0.000 1.030 53 S CA 1.732 59.977 58.200 0.075 0.000 1.002 53 S CB -0.539 62.685 63.200 0.040 0.000 0.829 53 S HN 0.849 nan 8.310 nan 0.000 0.467 54 D N 0.416 120.843 120.400 0.045 0.000 2.336 54 D HA 0.059 4.700 4.640 0.001 0.000 0.229 54 D C 0.343 176.675 176.300 0.054 0.000 1.061 54 D CA 0.689 54.709 54.000 0.035 0.000 0.875 54 D CB -0.715 40.080 40.800 -0.009 0.000 0.904 54 D HN 0.377 nan 8.370 nan 0.000 0.525 55 D N -0.503 119.945 120.400 0.080 0.000 3.077 55 D HA -0.199 4.441 4.640 0.001 0.000 0.212 55 D C -0.795 175.554 176.300 0.083 0.000 1.125 55 D CA 0.909 54.955 54.000 0.077 0.000 0.970 55 D CB -1.206 39.631 40.800 0.062 0.000 1.110 55 D HN 0.400 nan 8.370 nan 0.000 0.419 56 D N 0.679 121.147 120.400 0.114 0.000 2.424 56 D HA 0.288 4.928 4.640 0.001 0.000 0.244 56 D C -0.149 176.238 176.300 0.146 0.000 1.134 56 D CA 0.528 54.601 54.000 0.121 0.000 0.881 56 D CB 0.559 41.420 40.800 0.102 0.000 1.191 56 D HN 0.241 nan 8.370 nan 0.000 0.445 57 K N 3.097 123.529 120.400 0.054 0.000 2.375 57 K HA 0.625 4.946 4.320 0.001 0.000 0.249 57 K C -0.361 176.154 176.600 -0.142 0.000 0.942 57 K CA -1.042 55.181 56.287 -0.108 0.000 0.806 57 K CB 2.167 34.547 32.500 -0.200 0.000 1.227 57 K HN 0.253 nan 8.250 nan 0.000 0.430 58 R N 1.873 122.209 120.500 -0.274 0.000 2.673 58 R HA 0.434 4.775 4.340 0.001 0.000 0.281 58 R C -1.293 174.852 176.300 -0.258 0.000 0.991 58 R CA -0.815 55.239 56.100 -0.077 0.000 0.896 58 R CB 1.253 31.692 30.300 0.232 0.000 1.201 58 R HN 0.618 nan 8.270 nan 0.000 0.457 59 Y N -0.807 119.609 120.300 0.194 0.000 2.576 59 Y HA 0.313 4.864 4.550 0.001 0.000 0.346 59 Y C 0.719 176.785 175.900 0.278 0.000 1.018 59 Y CA -0.856 57.307 58.100 0.105 0.000 1.050 59 Y CB 1.981 40.468 38.460 0.044 0.000 1.280 59 Y HN 0.539 nan 8.280 nan 0.000 0.474 60 S N 2.450 118.387 115.700 0.395 0.000 2.525 60 S HA 0.074 4.545 4.470 0.001 0.000 0.285 60 S C -1.874 172.886 174.600 0.267 0.000 1.283 60 S CA -0.888 57.555 58.200 0.405 0.000 1.072 60 S CB 0.583 63.953 63.200 0.284 0.000 0.867 60 S HN 0.455 nan 8.310 nan 0.000 0.492 61 P HA -0.073 nan 4.420 nan 0.000 0.217 61 P C 1.661 179.022 177.300 0.102 0.000 1.150 61 P CA 0.875 64.061 63.100 0.144 0.000 0.832 61 P CB 0.023 31.794 31.700 0.118 0.000 0.787 62 S N -1.218 114.546 115.700 0.107 0.000 2.399 62 S HA -0.069 4.402 4.470 0.001 0.000 0.231 62 S C 1.424 176.060 174.600 0.059 0.000 1.022 62 S CA 0.990 59.236 58.200 0.078 0.000 0.983 62 S CB -0.534 62.719 63.200 0.087 0.000 0.803 62 S HN -0.086 nan 8.310 nan 0.000 0.480 63 L N 1.589 122.853 121.223 0.068 0.000 2.858 63 L HA 0.295 4.635 4.340 0.001 0.000 0.251 63 L C 1.763 178.623 176.870 -0.017 0.000 1.149 63 L CA 0.276 55.135 54.840 0.031 0.000 0.955 63 L CB -1.756 40.331 42.059 0.047 0.000 1.289 63 L HN 0.473 nan 8.230 nan 0.000 0.542 64 N N 1.081 119.779 118.700 -0.002 0.000 2.112 64 N HA -0.324 4.417 4.740 0.001 0.000 0.200 64 N C 1.616 177.001 175.510 -0.209 0.000 1.011 64 N CA 2.872 55.861 53.050 -0.101 0.000 0.891 64 N CB 0.310 38.787 38.487 -0.018 0.000 1.060 64 N HN 0.455 nan 8.380 nan 0.000 0.478 65 T N -1.939 112.543 114.554 -0.119 0.000 2.929 65 T HA -0.037 4.314 4.350 0.001 0.000 0.271 65 T C 1.608 176.229 174.700 -0.132 0.000 1.085 65 T CA 0.863 62.890 62.100 -0.121 0.000 1.125 65 T CB -0.215 68.612 68.868 -0.068 0.000 0.874 65 T HN 0.317 nan 8.240 nan 0.000 0.494 66 R N 0.098 120.524 120.500 -0.122 0.000 2.362 66 R HA 0.467 4.808 4.340 0.001 0.000 0.227 66 R C -0.095 176.120 176.300 -0.141 0.000 0.905 66 R CA -0.076 55.958 56.100 -0.109 0.000 1.067 66 R CB 0.225 30.483 30.300 -0.070 0.000 1.078 66 R HN 0.364 nan 8.270 nan 0.000 0.516 67 L N 0.320 121.415 121.223 -0.215 0.000 2.346 67 L HA 0.501 4.842 4.340 0.001 0.000 0.274 67 L C -0.434 176.261 176.870 -0.292 0.000 1.007 67 L CA -0.643 54.071 54.840 -0.210 0.000 0.818 67 L CB 2.384 44.379 42.059 -0.106 0.000 1.284 67 L HN -0.099 nan 8.230 nan 0.000 0.424 68 T N 3.287 117.798 114.554 -0.073 0.000 2.916 68 T HA 0.586 4.937 4.350 0.001 0.000 0.298 68 T C -0.904 173.896 174.700 0.167 0.000 1.031 68 T CA -0.387 61.747 62.100 0.057 0.000 0.993 68 T CB 2.293 71.156 68.868 -0.008 0.000 1.045 68 T HN 0.442 nan 8.240 nan 0.000 0.454 69 I N 2.869 123.606 120.570 0.278 0.000 2.647 69 I HA 0.754 4.924 4.170 0.001 0.000 0.295 69 I C -0.855 175.326 176.117 0.107 0.000 1.078 69 I CA -0.362 61.018 61.300 0.132 0.000 1.048 69 I CB 1.923 39.963 38.000 0.067 0.000 1.239 69 I HN 0.872 nan 8.210 nan 0.000 0.421 70 T N 3.253 117.866 114.554 0.098 0.000 2.843 70 T HA 0.528 4.878 4.350 0.001 0.000 0.302 70 T C -1.199 173.565 174.700 0.106 0.000 1.232 70 T CA -1.032 61.120 62.100 0.087 0.000 1.009 70 T CB 1.958 70.868 68.868 0.071 0.000 1.254 70 T HN 0.734 nan 8.240 nan 0.000 0.504 71 K N 0.192 120.651 120.400 0.098 0.000 2.328 71 K HA 0.669 4.990 4.320 0.001 0.000 0.246 71 K C -1.547 175.109 176.600 0.094 0.000 0.955 71 K CA -0.858 55.503 56.287 0.124 0.000 0.817 71 K CB 2.147 34.728 32.500 0.136 0.000 1.208 71 K HN 0.563 nan 8.250 nan 0.000 0.432 72 D N 2.518 122.969 120.400 0.085 0.000 2.404 72 D HA 0.129 4.769 4.640 0.001 0.000 0.267 72 D C 0.079 176.395 176.300 0.026 0.000 1.194 72 D CA -0.380 53.643 54.000 0.039 0.000 0.910 72 D CB 1.430 42.236 40.800 0.009 0.000 1.090 72 D HN 0.650 nan 8.370 nan 0.000 0.511 73 T N 0.611 115.199 114.554 0.056 0.000 2.699 73 T HA -0.144 4.207 4.350 0.001 0.000 0.268 73 T C 1.865 176.566 174.700 0.002 0.000 1.036 73 T CA 1.212 63.352 62.100 0.067 0.000 1.147 73 T CB 0.116 69.032 68.868 0.079 0.000 0.862 73 T HN 0.237 nan 8.240 nan 0.000 0.446 74 S N 0.900 116.593 115.700 -0.012 0.000 2.423 74 S HA 0.020 4.490 4.470 0.001 0.000 0.231 74 S C 1.787 176.340 174.600 -0.078 0.000 1.014 74 S CA 0.787 58.967 58.200 -0.034 0.000 0.965 74 S CB -0.080 63.108 63.200 -0.019 0.000 0.785 74 S HN 0.517 nan 8.310 nan 0.000 0.495 75 K N 0.795 121.133 120.400 -0.103 0.000 2.358 75 K HA 0.234 4.555 4.320 0.001 0.000 0.197 75 K C -0.404 176.018 176.600 -0.297 0.000 1.025 75 K CA -0.140 56.056 56.287 -0.152 0.000 1.104 75 K CB 0.028 32.462 32.500 -0.110 0.000 0.855 75 K HN 0.312 nan 8.250 nan 0.000 0.531 76 N N 2.503 120.971 118.700 -0.387 0.000 2.708 76 N HA -0.203 4.538 4.740 0.001 0.000 0.255 76 N C -1.219 173.610 175.510 -1.135 0.000 1.046 76 N CA 0.355 52.833 53.050 -0.954 0.000 0.715 76 N CB -0.504 37.359 38.487 -1.041 0.000 0.895 76 N HN 0.316 nan 8.380 nan 0.000 0.545 77 Q N -0.332 119.203 119.800 -0.442 0.000 2.456 77 Q HA 0.741 5.081 4.340 0.001 0.000 0.283 77 Q C -1.113 174.989 176.000 0.169 0.000 1.084 77 Q CA -0.849 54.876 55.803 -0.129 0.000 0.801 77 Q CB 3.046 31.741 28.738 -0.071 0.000 1.434 77 Q HN 0.022 nan 8.270 nan 0.000 0.419 78 V N 1.459 121.534 119.914 0.269 0.000 2.638 78 V HA 0.499 4.620 4.120 0.001 0.000 0.306 78 V C -0.855 175.455 176.094 0.359 0.000 1.052 78 V CA -0.674 61.806 62.300 0.300 0.000 0.885 78 V CB 2.095 34.099 31.823 0.302 0.000 0.999 78 V HN 0.530 nan 8.190 nan 0.000 0.424 79 V N 5.418 125.492 119.914 0.266 0.000 2.715 79 V HA 0.617 4.738 4.120 0.001 0.000 0.310 79 V C -0.765 175.374 176.094 0.075 0.000 1.054 79 V CA -0.740 61.668 62.300 0.180 0.000 0.928 79 V CB 1.990 33.856 31.823 0.071 0.000 1.007 79 V HN 0.658 nan 8.190 nan 0.000 0.437 80 L N 4.986 126.089 121.223 -0.200 0.000 2.376 80 L HA 0.763 5.104 4.340 0.001 0.000 0.275 80 L C -0.745 175.907 176.870 -0.364 0.000 0.987 80 L CA -0.008 54.572 54.840 -0.434 0.000 0.828 80 L CB 1.884 43.234 42.059 -1.182 0.000 1.249 80 L HN 0.448 nan 8.230 nan 0.000 0.409 81 V N 5.279 125.059 119.914 -0.222 0.000 2.667 81 V HA 0.935 5.056 4.120 0.001 0.000 0.308 81 V C -0.490 175.495 176.094 -0.182 0.000 1.048 81 V CA -0.177 62.013 62.300 -0.184 0.000 0.928 81 V CB 1.943 33.700 31.823 -0.110 0.000 1.004 81 V HN 0.790 nan 8.190 nan 0.000 0.444 82 V N 0.723 120.614 119.914 -0.039 0.000 3.216 82 V HA 0.910 5.031 4.120 0.001 0.000 0.273 82 V C -0.813 175.271 176.094 -0.017 0.000 1.664 82 V CA -0.178 62.106 62.300 -0.027 0.000 1.021 82 V CB 1.464 33.266 31.823 -0.035 0.000 1.250 82 V HN 1.299 nan 8.190 nan 0.000 0.463 83 S N 0.395 116.093 115.700 -0.003 0.000 2.651 83 S HA 0.832 5.302 4.470 0.001 0.000 0.279 83 S C -2.490 172.115 174.600 0.008 0.000 1.148 83 S CA -0.986 57.211 58.200 -0.004 0.000 0.837 83 S CB 1.789 64.986 63.200 -0.005 0.000 1.138 83 S HN 0.604 nan 8.310 nan 0.000 0.478 84 P HA -0.154 nan 4.420 nan 0.000 0.218 84 P C 1.677 178.991 177.300 0.023 0.000 1.152 84 P CA 1.923 65.024 63.100 0.002 0.000 0.857 84 P CB -0.370 31.318 31.700 -0.020 0.000 0.787 85 V N -3.539 116.389 119.914 0.023 0.000 3.026 85 V HA -0.127 3.993 4.120 0.001 0.000 0.265 85 V C 1.252 177.381 176.094 0.058 0.000 1.121 85 V CA 1.838 64.159 62.300 0.035 0.000 1.142 85 V CB -1.288 30.552 31.823 0.029 0.000 0.730 85 V HN 0.059 nan 8.190 nan 0.000 0.503 86 D N 1.327 121.772 120.400 0.075 0.000 2.340 86 D HA 0.054 4.694 4.640 0.001 0.000 0.220 86 D C 1.162 177.575 176.300 0.188 0.000 1.039 86 D CA 0.968 55.050 54.000 0.137 0.000 0.866 86 D CB 0.177 41.052 40.800 0.125 0.000 0.913 86 D HN 0.737 nan 8.370 nan 0.000 0.523 87 T N -0.527 114.103 114.554 0.127 0.000 2.853 87 T HA 0.519 4.869 4.350 0.001 0.000 0.298 87 T C 0.111 174.888 174.700 0.127 0.000 0.978 87 T CA -0.510 61.677 62.100 0.145 0.000 1.152 87 T CB 1.582 70.516 68.868 0.110 0.000 0.914 87 T HN 0.109 nan 8.240 nan 0.000 0.539 88 A N 2.822 125.738 122.820 0.160 0.000 2.456 88 A HA 0.638 4.958 4.320 0.001 0.000 0.294 88 A C -0.296 177.296 177.584 0.013 0.000 1.057 88 A CA -1.128 50.913 52.037 0.007 0.000 0.623 88 A CB 0.520 19.391 19.000 -0.216 0.000 1.338 88 A HN 0.795 nan 8.150 nan 0.000 0.464 89 T N 1.126 115.595 114.554 -0.142 0.000 2.799 89 T HA 0.603 4.954 4.350 0.001 0.000 0.286 89 T C -1.395 173.060 174.700 -0.409 0.000 0.973 89 T CA 0.451 62.420 62.100 -0.218 0.000 1.035 89 T CB 0.090 68.739 68.868 -0.365 0.000 0.932 89 T HN 0.334 nan 8.240 nan 0.000 0.469 90 Y N 2.416 122.588 120.300 -0.213 0.000 2.341 90 Y HA 0.580 5.131 4.550 0.001 0.000 0.337 90 Y C -0.359 175.548 175.900 0.013 0.000 1.014 90 Y CA -1.150 56.960 58.100 0.015 0.000 1.111 90 Y CB 0.932 39.466 38.460 0.124 0.000 1.194 90 Y HN 0.549 nan 8.280 nan 0.000 0.462 91 F N 2.218 122.417 119.950 0.414 0.000 2.532 91 F HA 0.626 5.154 4.527 0.001 0.000 0.321 91 F C -0.099 175.680 175.800 -0.035 0.000 1.089 91 F CA -1.139 57.017 58.000 0.260 0.000 0.926 91 F CB 1.260 40.492 39.000 0.388 0.000 1.168 91 F HN 0.497 nan 8.300 nan 0.000 0.459 92 c N 1.012 119.477 118.600 -0.224 0.000 2.454 92 c HA 1.021 5.591 4.570 0.001 0.000 0.336 92 c C -0.282 173.498 174.090 -0.517 0.000 1.189 92 c CA -0.738 55.103 56.329 -0.813 0.000 1.877 92 c CB 0.580 42.285 42.510 -1.342 0.000 2.348 92 c HN 1.130 nan 8.230 nan 0.000 0.508 93 A N 0.942 123.368 122.820 -0.657 0.000 2.572 93 A HA 0.702 5.023 4.320 0.001 0.000 0.295 93 A C -1.121 176.156 177.584 -0.511 0.000 1.072 93 A CA -0.330 51.288 52.037 -0.699 0.000 0.691 93 A CB 0.983 19.089 19.000 -1.490 0.000 1.291 93 A HN 1.190 nan 8.150 nan 0.000 0.404 94 H N 1.614 120.376 119.070 -0.513 0.000 2.487 94 H HA 0.565 5.122 4.556 0.001 0.000 0.333 94 H C -0.561 174.501 175.328 -0.444 0.000 1.114 94 H CA -0.100 55.611 56.048 -0.561 0.000 1.310 94 H CB 0.877 30.246 29.762 -0.656 0.000 1.462 94 H HN 0.723 nan 8.280 nan 0.000 0.516 95 R N 4.643 124.545 120.500 -0.996 0.000 2.480 95 R HA 0.275 4.616 4.340 0.001 0.000 0.306 95 R C -0.558 175.217 176.300 -0.874 0.000 0.958 95 R CA -0.849 54.855 56.100 -0.660 0.000 0.861 95 R CB 1.170 31.242 30.300 -0.380 0.000 1.171 95 R HN 0.691 nan 8.270 nan 0.000 0.445 96 R N 1.352 121.567 120.500 -0.475 0.000 2.641 96 R HA 0.239 4.579 4.340 0.001 0.000 0.269 96 R C 0.151 176.352 176.300 -0.165 0.000 1.074 96 R CA 0.615 56.573 56.100 -0.237 0.000 1.133 96 R CB 1.015 31.300 30.300 -0.025 0.000 1.029 96 R HN 0.799 nan 8.270 nan 0.000 0.488 97 G N 2.673 111.417 108.800 -0.093 0.000 2.531 97 G HA2 0.416 4.376 3.960 0.001 0.000 0.313 97 G HA3 0.416 4.376 3.960 0.001 0.000 0.313 97 G C -2.476 172.440 174.900 0.026 0.000 1.238 97 G CA -1.380 43.682 45.100 -0.063 0.000 0.994 97 G HN 0.406 nan 8.290 nan 0.000 0.493 98 P HA 0.179 nan 4.420 nan 0.000 0.269 98 P C 0.645 178.021 177.300 0.128 0.000 1.209 98 P CA 0.020 63.191 63.100 0.118 0.000 0.776 98 P CB 0.659 32.469 31.700 0.184 0.000 0.876 99 T N 1.598 116.198 114.554 0.076 0.000 3.427 99 T HA 0.045 4.396 4.350 0.001 0.000 0.256 99 T C 0.634 175.363 174.700 0.047 0.000 1.172 99 T CA 0.609 62.743 62.100 0.058 0.000 1.018 99 T CB -0.671 68.218 68.868 0.035 0.000 0.981 99 T HN 0.196 nan 8.240 nan 0.000 0.555 100 M N 3.094 122.740 119.600 0.077 0.000 2.201 100 M HA 0.175 4.656 4.480 0.001 0.000 0.345 100 M C 0.954 177.356 176.300 0.169 0.000 1.352 100 M CA -1.199 54.089 55.300 -0.021 0.000 1.218 100 M CB 0.613 33.106 32.600 -0.179 0.000 1.512 100 M HN 0.165 nan 8.290 nan 0.000 0.447 101 D N 2.109 122.572 120.400 0.105 0.000 2.234 101 D HA -0.006 4.635 4.640 0.001 0.000 0.205 101 D C 0.162 176.586 176.300 0.208 0.000 0.962 101 D CA 0.659 54.755 54.000 0.160 0.000 0.855 101 D CB 0.349 41.213 40.800 0.106 0.000 0.951 101 D HN 0.314 nan 8.370 nan 0.000 0.500 102 V N 0.084 120.103 119.914 0.176 0.000 2.638 102 V HA 0.424 4.545 4.120 0.001 0.000 0.306 102 V C -1.246 174.960 176.094 0.186 0.000 1.052 102 V CA -1.048 61.364 62.300 0.187 0.000 0.885 102 V CB 1.740 33.581 31.823 0.031 0.000 0.999 102 V HN 0.026 nan 8.190 nan 0.000 0.424 103 W N 1.517 122.799 121.300 -0.031 0.000 2.706 103 W HA 0.783 5.444 4.660 0.001 0.000 0.346 103 W C 0.672 177.211 176.519 0.032 0.000 1.071 103 W CA -0.577 56.750 57.345 -0.029 0.000 1.206 103 W CB 1.653 31.049 29.460 -0.106 0.000 1.413 103 W HN 0.804 nan 8.180 nan 0.000 0.542 104 G N 0.285 109.262 108.800 0.295 0.000 2.580 104 G HA2 0.266 4.227 3.960 0.001 0.000 0.278 104 G HA3 0.266 4.227 3.960 0.001 0.000 0.278 104 G C 0.560 175.688 174.900 0.381 0.000 1.212 104 G CA -0.436 44.820 45.100 0.259 0.000 0.939 104 G HN 0.640 nan 8.290 nan 0.000 0.513 105 Q N -0.677 119.296 119.800 0.289 0.000 2.291 105 Q HA 0.284 4.625 4.340 0.001 0.000 0.205 105 Q C 1.037 177.261 176.000 0.374 0.000 0.970 105 Q CA 0.604 56.583 55.803 0.293 0.000 0.876 105 Q CB -0.131 28.711 28.738 0.173 0.000 0.935 105 Q HN 1.477 nan 8.270 nan 0.000 0.455 106 G N 1.226 110.204 108.800 0.295 0.000 2.788 106 G HA2 -0.065 3.895 3.960 0.001 0.000 0.686 106 G HA3 -0.065 3.895 3.960 0.001 0.000 0.686 106 G C -1.318 173.554 174.900 -0.047 0.000 1.147 106 G CA -0.317 44.728 45.100 -0.092 0.000 0.755 106 G HN 0.247 nan 8.290 nan 0.000 0.634 107 I N 1.782 122.334 120.570 -0.031 0.000 2.465 107 I HA 0.637 4.807 4.170 0.001 0.000 0.291 107 I C 0.502 176.645 176.117 0.043 0.000 1.014 107 I CA -0.488 60.839 61.300 0.044 0.000 1.093 107 I CB 1.725 39.791 38.000 0.110 0.000 1.267 107 I HN 0.609 nan 8.210 nan 0.000 0.431 108 T N 6.949 121.523 114.554 0.033 0.000 2.749 108 T HA 0.434 4.785 4.350 0.001 0.000 0.295 108 T C -0.113 174.640 174.700 0.087 0.000 0.936 108 T CA -0.261 61.871 62.100 0.054 0.000 1.060 108 T CB 0.827 69.714 68.868 0.032 0.000 0.904 108 T HN 0.337 nan 8.240 nan 0.000 0.500 109 V N 4.335 124.338 119.914 0.147 0.000 2.444 109 V HA 0.412 4.533 4.120 0.001 0.000 0.294 109 V C 0.260 176.440 176.094 0.143 0.000 1.022 109 V CA -0.807 61.563 62.300 0.118 0.000 0.850 109 V CB 1.916 33.774 31.823 0.058 0.000 0.992 109 V HN 0.909 nan 8.190 nan 0.000 0.426 110 T N 6.342 120.973 114.554 0.128 0.000 2.794 110 T HA 0.631 4.982 4.350 0.001 0.000 0.280 110 T C -0.186 174.604 174.700 0.150 0.000 0.987 110 T CA -0.152 62.046 62.100 0.164 0.000 0.993 110 T CB 0.981 69.978 68.868 0.216 0.000 0.939 110 T HN 0.408 nan 8.240 nan 0.000 0.449 111 I N 3.070 123.711 120.570 0.119 0.000 2.359 111 I HA 0.518 4.689 4.170 0.001 0.000 0.284 111 I C 0.163 176.306 176.117 0.044 0.000 1.018 111 I CA -0.345 60.997 61.300 0.071 0.000 1.173 111 I CB 1.139 39.164 38.000 0.042 0.000 1.326 111 I HN 0.526 nan 8.210 nan 0.000 0.462 112 S N 2.892 118.607 115.700 0.024 0.000 2.550 112 S HA 0.330 4.800 4.470 0.001 0.000 0.270 112 S C 0.574 175.070 174.600 -0.173 0.000 1.145 112 S CA -0.370 57.769 58.200 -0.102 0.000 0.852 112 S CB 1.814 64.919 63.200 -0.158 0.000 1.119 112 S HN 0.627 nan 8.310 nan 0.000 0.465 113 S N 1.503 117.078 115.700 -0.209 0.000 2.524 113 S HA 0.167 4.637 4.470 0.001 0.000 0.216 113 S C 0.814 175.253 174.600 -0.269 0.000 0.987 113 S CA 0.034 58.126 58.200 -0.181 0.000 0.909 113 S CB -0.461 62.661 63.200 -0.129 0.000 0.781 113 S HN 0.706 nan 8.310 nan 0.000 0.521 114 T N 3.355 117.624 114.554 -0.475 0.000 2.906 114 T HA 0.249 4.600 4.350 0.001 0.000 0.320 114 T C 0.255 174.648 174.700 -0.511 0.000 1.088 114 T CA 0.309 62.056 62.100 -0.589 0.000 1.120 114 T CB 0.627 68.924 68.868 -0.953 0.000 1.000 114 T HN 0.326 nan 8.240 nan 0.000 0.550 115 S N 0.825 116.390 115.700 -0.226 0.000 2.718 115 S HA 0.412 4.883 4.470 0.001 0.000 0.300 115 S C 0.236 174.932 174.600 0.160 0.000 1.117 115 S CA -0.924 57.269 58.200 -0.012 0.000 1.002 115 S CB 1.237 64.442 63.200 0.008 0.000 1.092 115 S HN 0.741 nan 8.310 nan 0.000 0.542 116 T N 2.838 117.545 114.554 0.256 0.000 2.905 116 T HA 0.123 4.474 4.350 0.001 0.000 0.299 116 T C -0.030 174.828 174.700 0.264 0.000 1.024 116 T CA 0.708 63.005 62.100 0.328 0.000 1.151 116 T CB -0.274 68.728 68.868 0.224 0.000 0.987 116 T HN 0.453 nan 8.240 nan 0.000 0.535 117 K N 1.916 122.514 120.400 0.330 0.000 2.565 117 K HA 0.479 4.800 4.320 0.001 0.000 0.251 117 K C 0.083 176.783 176.600 0.166 0.000 0.956 117 K CA -0.686 55.729 56.287 0.214 0.000 0.809 117 K CB 1.443 34.033 32.500 0.152 0.000 1.267 117 K HN 0.732 nan 8.250 nan 0.000 0.438 118 G N 3.965 112.840 108.800 0.124 0.000 2.544 118 G HA2 0.277 4.237 3.960 0.001 0.000 0.242 118 G HA3 0.277 4.237 3.960 0.001 0.000 0.242 118 G C -2.301 172.573 174.900 -0.043 0.000 1.247 118 G CA -0.821 44.294 45.100 0.025 0.000 0.840 118 G HN 0.445 nan 8.290 nan 0.000 0.578 119 P HA 0.255 nan 4.420 nan 0.000 0.276 119 P C -0.519 176.712 177.300 -0.115 0.000 1.261 119 P CA -0.419 62.641 63.100 -0.066 0.000 0.800 119 P CB 1.420 33.009 31.700 -0.185 0.000 1.066 120 S N -0.075 115.528 115.700 -0.161 0.000 2.454 120 S HA 0.394 4.865 4.470 0.001 0.000 0.306 120 S C -0.229 173.992 174.600 -0.633 0.000 1.100 120 S CA -0.600 57.366 58.200 -0.389 0.000 1.087 120 S CB 0.807 63.788 63.200 -0.365 0.000 1.019 120 S HN 0.180 nan 8.310 nan 0.000 0.480 121 V N 4.662 124.186 119.914 -0.649 0.000 2.398 121 V HA 0.570 4.691 4.120 0.001 0.000 0.286 121 V C -0.872 174.850 176.094 -0.619 0.000 1.026 121 V CA -0.459 61.541 62.300 -0.499 0.000 0.868 121 V CB 0.534 32.201 31.823 -0.260 0.000 0.982 121 V HN 0.787 nan 8.190 nan 0.000 0.443 122 F N 5.343 125.312 119.950 0.032 0.000 2.563 122 F HA 0.616 5.144 4.527 0.001 0.000 0.316 122 F C -2.191 173.641 175.800 0.054 0.000 1.076 122 F CA -2.561 55.462 58.000 0.038 0.000 0.921 122 F CB 2.478 41.501 39.000 0.039 0.000 1.209 122 F HN 0.304 nan 8.300 nan 0.000 0.462 123 P HA 0.255 nan 4.420 nan 0.000 0.274 123 P C -1.191 176.213 177.300 0.173 0.000 1.231 123 P CA -0.157 63.055 63.100 0.187 0.000 0.790 123 P CB 1.526 33.318 31.700 0.154 0.000 0.951 124 L N 1.880 123.202 121.223 0.166 0.000 2.342 124 L HA 0.746 5.087 4.340 0.001 0.000 0.276 124 L C -0.042 176.884 176.870 0.095 0.000 0.997 124 L CA -0.482 54.433 54.840 0.125 0.000 0.838 124 L CB 1.597 43.737 42.059 0.134 0.000 1.224 124 L HN 0.501 nan 8.230 nan 0.000 0.416 125 A N 3.976 126.835 122.820 0.064 0.000 2.589 125 A HA 0.897 5.217 4.320 0.001 0.000 0.296 125 A C -2.646 174.955 177.584 0.028 0.000 1.062 125 A CA -1.151 50.910 52.037 0.040 0.000 0.686 125 A CB 1.096 20.127 19.000 0.052 0.000 1.282 125 A HN 0.513 nan 8.150 nan 0.000 0.404 126 P HA 0.207 nan 4.420 nan 0.000 0.297 126 P C 0.264 177.561 177.300 -0.006 0.000 1.941 126 P CA 2.265 65.366 63.100 0.003 0.000 1.720 126 P CB -0.210 31.488 31.700 -0.003 0.000 0.291 135 T N -0.146 114.396 114.554 -0.020 0.000 2.756 135 T HA 0.936 5.287 4.350 0.001 0.000 0.290 135 T C 0.328 175.003 174.700 -0.042 0.000 0.985 135 T CA 0.240 62.321 62.100 -0.033 0.000 0.955 135 T CB 1.163 70.015 68.868 -0.027 0.000 0.930 135 T HN 1.707 nan 8.240 nan 0.000 0.451 136 A N 2.215 124.995 122.820 -0.067 0.000 2.320 136 A HA 0.993 5.313 4.320 0.001 0.000 0.334 136 A C 0.157 177.667 177.584 -0.123 0.000 1.147 136 A CA -0.305 51.683 52.037 -0.082 0.000 0.820 136 A CB 0.939 19.888 19.000 -0.086 0.000 1.218 136 A HN 1.669 nan 8.150 nan 0.000 0.482 137 A N 0.792 123.547 122.820 -0.107 0.000 2.386 137 A HA 0.811 5.131 4.320 0.001 0.000 0.311 137 A C -0.791 176.716 177.584 -0.127 0.000 1.068 137 A CA -0.442 51.520 52.037 -0.124 0.000 0.743 137 A CB 0.850 19.816 19.000 -0.056 0.000 1.258 137 A HN 2.037 nan 8.150 nan 0.000 0.429 138 L N -0.769 120.347 121.223 -0.179 0.000 2.479 138 L HA 1.085 5.426 4.340 0.001 0.000 0.255 138 L C -0.053 176.777 176.870 -0.067 0.000 1.026 138 L CA 0.023 54.797 54.840 -0.111 0.000 0.842 138 L CB 1.496 43.457 42.059 -0.163 0.000 1.444 138 L HN 1.463 nan 8.230 nan 0.000 0.409 139 G N -1.206 107.682 108.800 0.148 0.000 2.490 139 G HA2 0.571 4.531 3.960 0.001 0.000 0.308 139 G HA3 0.571 4.531 3.960 0.001 0.000 0.308 139 G C -2.025 173.144 174.900 0.447 0.000 1.286 139 G CA -0.311 45.015 45.100 0.376 0.000 0.825 139 G HN 0.825 nan 8.290 nan 0.000 0.479 140 c N -0.545 118.307 118.600 0.420 0.000 2.609 140 c HA 0.704 5.274 4.570 0.001 0.000 0.313 140 c C -0.547 173.658 174.090 0.191 0.000 1.175 140 c CA -0.543 55.923 56.329 0.229 0.000 1.434 140 c CB 0.840 43.393 42.510 0.070 0.000 2.005 140 c HN 0.784 nan 8.230 nan 0.000 0.471 141 L N 4.266 125.591 121.223 0.170 0.000 2.262 141 L HA 0.611 4.952 4.340 0.001 0.000 0.288 141 L C -0.477 176.464 176.870 0.118 0.000 1.035 141 L CA 0.212 55.160 54.840 0.180 0.000 0.820 141 L CB 1.018 43.226 42.059 0.247 0.000 1.204 141 L HN 0.532 nan 8.230 nan 0.000 0.424 142 V N 5.976 125.957 119.914 0.111 0.000 2.284 142 V HA 0.339 4.459 4.120 0.001 0.000 0.260 142 V C 0.295 176.504 176.094 0.193 0.000 1.084 142 V CA -0.511 61.823 62.300 0.057 0.000 0.894 142 V CB 0.260 32.081 31.823 -0.003 0.000 1.119 142 V HN 0.708 nan 8.190 nan 0.000 0.484 143 K N 2.914 123.406 120.400 0.153 0.000 2.156 143 K HA 0.386 4.707 4.320 0.001 0.000 0.254 143 K C -0.514 176.212 176.600 0.210 0.000 0.950 143 K CA -0.549 55.872 56.287 0.222 0.000 0.849 143 K CB 0.937 33.603 32.500 0.277 0.000 1.100 143 K HN 0.600 nan 8.250 nan 0.000 0.434 144 D N 2.037 122.541 120.400 0.173 0.000 2.760 144 D HA -0.214 4.427 4.640 0.001 0.000 0.244 144 D C -1.183 175.202 176.300 0.141 0.000 1.123 144 D CA 1.245 55.310 54.000 0.108 0.000 0.719 144 D CB -1.407 39.454 40.800 0.101 0.000 1.045 144 D HN 0.504 nan 8.370 nan 0.000 0.426 145 Y N -1.565 118.766 120.300 0.052 0.000 2.633 145 Y HA 0.834 5.385 4.550 0.001 0.000 0.339 145 Y C -0.975 175.062 175.900 0.228 0.000 1.045 145 Y CA -1.812 56.272 58.100 -0.027 0.000 1.098 145 Y CB 1.545 39.790 38.460 -0.358 0.000 1.296 145 Y HN -0.038 nan 8.280 nan 0.000 0.494 146 F N 2.229 122.284 119.950 0.176 0.000 2.669 146 F HA 0.604 5.132 4.527 0.001 0.000 0.315 146 F C -3.137 172.912 175.800 0.414 0.000 1.109 146 F CA -1.758 56.406 58.000 0.273 0.000 1.028 146 F CB 2.187 41.263 39.000 0.127 0.000 1.287 146 F HN 0.472 nan 8.300 nan 0.000 0.452 147 P HA 0.275 nan 4.420 nan 0.000 0.314 147 P C -0.972 176.289 177.300 -0.066 0.000 1.306 147 P CA -0.273 62.379 63.100 -0.746 0.000 0.782 147 P CB 1.263 32.460 31.700 -0.838 0.000 1.337 148 E N 0.189 120.206 120.200 -0.306 0.000 2.409 148 E HA 0.203 4.554 4.350 0.001 0.000 0.257 148 E C -1.716 174.830 176.600 -0.090 0.000 1.150 148 E CA -0.783 55.494 56.400 -0.205 0.000 0.942 148 E CB -0.296 29.138 29.700 -0.444 0.000 0.979 148 E HN 0.442 nan 8.360 nan 0.000 0.447 149 P HA 0.401 nan 4.420 nan 0.000 0.293 149 P C -1.169 176.141 177.300 0.018 0.000 1.305 149 P CA -0.627 62.460 63.100 -0.022 0.000 0.874 149 P CB 1.670 33.337 31.700 -0.054 0.000 1.288 150 V N -0.364 119.526 119.914 -0.040 0.000 2.841 150 V HA 0.585 4.706 4.120 0.001 0.000 0.310 150 V C -0.654 175.383 176.094 -0.096 0.000 1.090 150 V CA -0.421 61.804 62.300 -0.125 0.000 0.930 150 V CB 2.120 33.678 31.823 -0.442 0.000 1.014 150 V HN 0.908 nan 8.190 nan 0.000 0.425 151 T N 3.014 117.511 114.554 -0.094 0.000 2.859 151 T HA 0.837 5.188 4.350 0.001 0.000 0.281 151 T C -0.883 173.764 174.700 -0.089 0.000 1.005 151 T CA -0.669 61.389 62.100 -0.071 0.000 1.025 151 T CB 1.593 70.424 68.868 -0.063 0.000 0.977 151 T HN 0.673 nan 8.240 nan 0.000 0.458 152 V N 2.654 122.530 119.914 -0.065 0.000 2.686 152 V HA 0.773 4.894 4.120 0.001 0.000 0.306 152 V C -0.107 175.943 176.094 -0.072 0.000 1.065 152 V CA -0.707 61.533 62.300 -0.100 0.000 0.894 152 V CB 1.745 33.535 31.823 -0.055 0.000 1.004 152 V HN 1.330 nan 8.190 nan 0.000 0.424 153 S N 2.860 118.464 115.700 -0.161 0.000 2.661 153 S HA 0.841 5.312 4.470 0.001 0.000 0.285 153 S C -1.886 172.560 174.600 -0.256 0.000 1.138 153 S CA -0.785 57.375 58.200 -0.066 0.000 0.855 153 S CB 2.038 65.221 63.200 -0.029 0.000 1.136 153 S HN 0.503 nan 8.310 nan 0.000 0.484 154 W N 0.834 122.143 121.300 0.016 0.000 2.702 154 W HA 0.561 5.222 4.660 0.001 0.000 0.331 154 W C -0.313 176.222 176.519 0.025 0.000 1.049 154 W CA -0.157 57.210 57.345 0.037 0.000 1.230 154 W CB 0.930 30.427 29.460 0.062 0.000 1.408 154 W HN 0.847 nan 8.180 nan 0.000 0.492 155 N N 1.948 120.757 118.700 0.181 0.000 2.696 155 N HA -0.233 4.508 4.740 0.001 0.000 0.256 155 N C 0.220 175.759 175.510 0.048 0.000 1.031 155 N CA 1.530 54.640 53.050 0.100 0.000 0.730 155 N CB -1.679 36.876 38.487 0.115 0.000 0.894 155 N HN 0.548 nan 8.380 nan 0.000 0.544 156 S N -2.612 113.093 115.700 0.007 0.000 3.419 156 S HA -0.174 4.296 4.470 0.001 0.000 0.350 156 S C 1.414 176.019 174.600 0.008 0.000 1.128 156 S CA 2.005 60.200 58.200 -0.008 0.000 0.999 156 S CB -1.514 61.679 63.200 -0.011 0.000 0.923 156 S HN 1.707 nan 8.310 nan 0.000 0.522 157 G N -0.802 108.019 108.800 0.035 0.000 2.179 157 G HA2 -0.053 3.908 3.960 0.001 0.000 0.220 157 G HA3 -0.053 3.908 3.960 0.001 0.000 0.220 157 G C 0.743 175.674 174.900 0.052 0.000 0.990 157 G CA 0.792 45.918 45.100 0.043 0.000 0.646 157 G HN 1.576 nan 8.290 nan 0.000 0.517 158 A N -0.553 122.301 122.820 0.058 0.000 2.016 158 A HA 0.587 4.908 4.320 0.001 0.000 0.217 158 A C 1.220 178.843 177.584 0.065 0.000 1.162 158 A CA 1.090 53.155 52.037 0.048 0.000 0.662 158 A CB 0.098 19.117 19.000 0.032 0.000 0.812 158 A HN 0.880 nan 8.150 nan 0.000 0.450 159 L N 1.153 122.445 121.223 0.115 0.000 2.264 159 L HA 0.317 4.658 4.340 0.001 0.000 0.289 159 L C 1.028 177.965 176.870 0.113 0.000 1.044 159 L CA 0.328 55.242 54.840 0.123 0.000 0.807 159 L CB 1.623 43.805 42.059 0.204 0.000 1.192 159 L HN 0.491 nan 8.230 nan 0.000 0.425 160 T N -2.228 112.352 114.554 0.044 0.000 3.048 160 T HA 0.119 4.470 4.350 0.001 0.000 0.254 160 T C 0.726 175.396 174.700 -0.050 0.000 0.942 160 T CA -0.168 61.941 62.100 0.015 0.000 0.931 160 T CB 0.200 69.077 68.868 0.015 0.000 1.220 160 T HN 0.392 nan 8.240 nan 0.000 0.503 161 S N 1.520 117.188 115.700 -0.052 0.000 2.516 161 S HA 0.485 4.956 4.470 0.001 0.000 0.282 161 S C 1.455 175.966 174.600 -0.149 0.000 1.286 161 S CA 0.377 58.525 58.200 -0.086 0.000 1.066 161 S CB 0.286 63.454 63.200 -0.053 0.000 0.884 161 S HN 1.149 nan 8.310 nan 0.000 0.491 162 G N 1.996 110.665 108.800 -0.218 0.000 2.143 162 G HA2 -0.227 3.733 3.960 0.001 0.000 0.249 162 G HA3 -0.227 3.733 3.960 0.001 0.000 0.249 162 G C 0.038 174.675 174.900 -0.438 0.000 0.981 162 G CA -0.047 44.871 45.100 -0.304 0.000 0.665 162 G HN 0.683 nan 8.290 nan 0.000 0.528 163 V N 0.346 120.008 119.914 -0.420 0.000 2.509 163 V HA 0.613 4.734 4.120 0.001 0.000 0.284 163 V C 0.231 176.055 176.094 -0.450 0.000 1.047 163 V CA -0.350 61.730 62.300 -0.367 0.000 0.952 163 V CB 1.439 33.168 31.823 -0.157 0.000 0.988 163 V HN 0.414 nan 8.190 nan 0.000 0.469 164 H N 1.296 120.294 119.070 -0.119 0.000 3.172 164 H HA 0.379 4.935 4.556 0.001 0.000 0.322 164 H C -0.583 174.599 175.328 -0.243 0.000 1.003 164 H CA -0.448 55.442 56.048 -0.264 0.000 1.466 164 H CB 1.512 31.037 29.762 -0.396 0.000 1.673 164 H HN 0.607 nan 8.280 nan 0.000 0.512 165 T N 4.636 119.152 114.554 -0.064 0.000 2.753 165 T HA 0.229 4.580 4.350 0.001 0.000 0.297 165 T C -0.169 174.485 174.700 -0.077 0.000 0.981 165 T CA -0.522 61.610 62.100 0.053 0.000 0.956 165 T CB -0.073 68.856 68.868 0.101 0.000 0.936 165 T HN 0.203 nan 8.240 nan 0.000 0.463 166 F N 4.849 124.872 119.950 0.122 0.000 2.382 166 F HA 0.376 4.904 4.527 0.001 0.000 0.331 166 F C -1.316 174.537 175.800 0.088 0.000 1.121 166 F CA -2.267 55.787 58.000 0.090 0.000 1.183 166 F CB 0.108 39.156 39.000 0.081 0.000 1.207 166 F HN 0.334 nan 8.300 nan 0.000 0.555 167 P HA 0.192 nan 4.420 nan 0.000 0.271 167 P C -0.931 176.489 177.300 0.200 0.000 1.218 167 P CA -0.329 62.871 63.100 0.168 0.000 0.780 167 P CB 0.716 32.494 31.700 0.131 0.000 0.901 168 A N 2.534 125.459 122.820 0.175 0.000 2.332 168 A HA 0.486 4.806 4.320 0.001 0.000 0.258 168 A C 0.300 178.025 177.584 0.235 0.000 1.087 168 A CA -0.365 51.804 52.037 0.219 0.000 0.802 168 A CB 0.131 19.256 19.000 0.210 0.000 1.042 168 A HN 0.485 nan 8.150 nan 0.000 0.489 169 V N -0.019 120.034 119.914 0.232 0.000 2.715 169 V HA 0.634 4.755 4.120 0.001 0.000 0.310 169 V C -0.175 176.006 176.094 0.146 0.000 1.054 169 V CA -0.963 61.441 62.300 0.175 0.000 0.928 169 V CB 1.494 33.374 31.823 0.094 0.000 1.007 169 V HN 0.834 nan 8.190 nan 0.000 0.437 170 L N 3.672 124.907 121.223 0.020 0.000 2.260 170 L HA 0.444 4.785 4.340 0.001 0.000 0.289 170 L C 0.402 177.181 176.870 -0.150 0.000 1.057 170 L CA -0.095 54.579 54.840 -0.277 0.000 0.811 170 L CB 1.244 43.108 42.059 -0.325 0.000 1.184 170 L HN 0.906 nan 8.230 nan 0.000 0.429 171 Q N 1.411 121.118 119.800 -0.156 0.000 2.382 171 Q HA 0.071 4.412 4.340 0.001 0.000 0.229 171 Q C 1.308 177.250 176.000 -0.098 0.000 1.006 171 Q CA 0.090 55.839 55.803 -0.090 0.000 0.916 171 Q CB 1.022 29.721 28.738 -0.065 0.000 1.235 171 Q HN 0.786 nan 8.270 nan 0.000 0.512 172 S N -0.574 115.087 115.700 -0.065 0.000 2.442 172 S HA -0.183 4.288 4.470 0.001 0.000 0.236 172 S C 1.786 176.341 174.600 -0.074 0.000 1.007 172 S CA 1.249 59.413 58.200 -0.061 0.000 0.965 172 S CB -0.371 62.804 63.200 -0.041 0.000 0.773 172 S HN 0.672 nan 8.310 nan 0.000 0.504 173 S N 0.870 116.524 115.700 -0.077 0.000 2.474 173 S HA 0.316 4.787 4.470 0.001 0.000 0.235 173 S C 1.741 176.265 174.600 -0.125 0.000 0.997 173 S CA 0.722 58.872 58.200 -0.083 0.000 0.949 173 S CB -0.881 62.281 63.200 -0.064 0.000 0.766 173 S HN 1.548 nan 8.310 nan 0.000 0.517 174 G N 0.258 108.964 108.800 -0.156 0.000 2.159 174 G HA2 -0.168 3.793 3.960 0.001 0.000 0.227 174 G HA3 -0.168 3.793 3.960 0.001 0.000 0.227 174 G C -0.181 174.573 174.900 -0.244 0.000 0.986 174 G CA 0.114 45.082 45.100 -0.219 0.000 0.651 174 G HN 0.521 nan 8.290 nan 0.000 0.523 175 L N -0.406 120.702 121.223 -0.190 0.000 2.322 175 L HA 0.748 5.089 4.340 0.001 0.000 0.269 175 L C 0.381 177.099 176.870 -0.253 0.000 1.012 175 L CA -1.614 53.148 54.840 -0.129 0.000 0.815 175 L CB 1.153 43.176 42.059 -0.060 0.000 1.295 175 L HN 0.056 nan 8.230 nan 0.000 0.438 176 Y N 0.009 120.118 120.300 -0.318 0.000 2.374 176 Y HA 0.523 5.073 4.550 0.001 0.000 0.322 176 Y C 0.484 176.159 175.900 -0.375 0.000 1.275 176 Y CA -0.074 57.758 58.100 -0.446 0.000 1.307 176 Y CB 1.848 39.815 38.460 -0.822 0.000 1.282 176 Y HN 0.462 nan 8.280 nan 0.000 0.509 177 S N 1.769 117.520 115.700 0.085 0.000 2.543 177 S HA 0.748 5.218 4.470 0.001 0.000 0.271 177 S C -2.050 172.700 174.600 0.251 0.000 1.148 177 S CA -0.652 57.663 58.200 0.192 0.000 0.914 177 S CB 0.522 63.797 63.200 0.124 0.000 1.096 177 S HN 0.623 nan 8.310 nan 0.000 0.471 178 L N 1.698 123.097 121.223 0.294 0.000 2.540 178 L HA 0.986 5.327 4.340 0.001 0.000 0.256 178 L C -0.663 176.341 176.870 0.222 0.000 1.001 178 L CA -0.524 54.468 54.840 0.254 0.000 0.843 178 L CB 1.580 43.809 42.059 0.284 0.000 1.436 178 L HN 0.610 nan 8.230 nan 0.000 0.410 179 S N 0.294 116.136 115.700 0.238 0.000 2.568 179 S HA 0.892 5.363 4.470 0.001 0.000 0.302 179 S C -0.458 174.389 174.600 0.411 0.000 1.082 179 S CA -0.366 57.986 58.200 0.253 0.000 1.009 179 S CB 1.590 64.870 63.200 0.135 0.000 1.069 179 S HN 1.140 nan 8.310 nan 0.000 0.500 180 S N 1.040 116.980 115.700 0.401 0.000 2.672 180 S HA 0.676 5.147 4.470 0.001 0.000 0.291 180 S C -0.578 174.328 174.600 0.511 0.000 1.145 180 S CA -0.418 58.067 58.200 0.476 0.000 1.013 180 S CB 0.483 63.962 63.200 0.464 0.000 1.017 180 S HN 1.598 nan 8.310 nan 0.000 0.487 181 V N 2.490 122.630 119.914 0.378 0.000 3.158 181 V HA 1.020 5.141 4.120 0.001 0.000 0.315 181 V C -0.751 175.231 176.094 -0.188 0.000 1.148 181 V CA -0.670 61.716 62.300 0.144 0.000 1.042 181 V CB 1.590 33.539 31.823 0.210 0.000 1.101 181 V HN 0.815 nan 8.190 nan 0.000 0.448 182 V N 0.478 120.147 119.914 -0.407 0.000 2.932 182 V HA 0.688 4.809 4.120 0.001 0.000 0.307 182 V C -0.428 175.441 176.094 -0.375 0.000 1.147 182 V CA 0.195 62.178 62.300 -0.528 0.000 0.951 182 V CB 2.455 33.706 31.823 -0.953 0.000 1.031 182 V HN 1.216 nan 8.190 nan 0.000 0.426 183 T N 5.819 120.206 114.554 -0.279 0.000 2.771 183 T HA 0.722 5.073 4.350 0.001 0.000 0.281 183 T C -0.555 174.023 174.700 -0.205 0.000 0.982 183 T CA -0.148 61.834 62.100 -0.197 0.000 0.978 183 T CB 1.150 69.955 68.868 -0.106 0.000 0.930 183 T HN 1.186 nan 8.240 nan 0.000 0.447 184 V N 2.206 121.999 119.914 -0.202 0.000 3.078 184 V HA 0.740 4.861 4.120 0.001 0.000 0.311 184 V C -3.095 172.949 176.094 -0.083 0.000 1.138 184 V CA -3.347 58.867 62.300 -0.144 0.000 1.007 184 V CB 1.644 33.347 31.823 -0.200 0.000 1.045 184 V HN 0.464 nan 8.190 nan 0.000 0.432 185 P HA 0.130 nan 4.420 nan 0.000 0.267 185 P C 0.945 178.241 177.300 -0.007 0.000 1.209 185 P CA 0.433 63.525 63.100 -0.013 0.000 0.763 185 P CB 0.993 32.696 31.700 0.007 0.000 0.816 186 S N 2.094 117.785 115.700 -0.014 0.000 2.559 186 S HA -0.133 4.338 4.470 0.001 0.000 0.250 186 S C 1.362 175.970 174.600 0.013 0.000 0.977 186 S CA 1.744 59.939 58.200 -0.008 0.000 0.958 186 S CB -0.551 62.643 63.200 -0.009 0.000 0.751 186 S HN 0.391 nan 8.310 nan 0.000 0.534 187 S N 1.008 116.721 115.700 0.022 0.000 2.384 187 S HA -0.017 4.454 4.470 0.001 0.000 0.217 187 S C 2.098 176.729 174.600 0.052 0.000 1.041 187 S CA 0.806 59.025 58.200 0.030 0.000 0.948 187 S CB -0.537 62.677 63.200 0.023 0.000 0.872 187 S HN 0.823 nan 8.310 nan 0.000 0.512 188 S N 2.485 118.228 115.700 0.072 0.000 2.465 188 S HA -0.065 4.406 4.470 0.001 0.000 0.241 188 S C 1.677 176.378 174.600 0.169 0.000 1.000 188 S CA 0.733 58.997 58.200 0.107 0.000 0.964 188 S CB -0.823 62.458 63.200 0.136 0.000 0.763 188 S HN 0.268 nan 8.310 nan 0.000 0.512 189 L N 1.835 123.167 121.223 0.181 0.000 2.042 189 L HA 0.010 4.351 4.340 0.001 0.000 0.210 189 L C 2.905 179.865 176.870 0.150 0.000 1.076 189 L CA 1.627 56.607 54.840 0.233 0.000 0.749 189 L CB -1.120 41.011 42.059 0.120 0.000 0.893 189 L HN 0.503 nan 8.230 nan 0.000 0.432 190 G N -2.486 106.367 108.800 0.088 0.000 2.471 190 G HA2 -0.205 3.755 3.960 0.001 0.000 0.219 190 G HA3 -0.205 3.755 3.960 0.001 0.000 0.219 190 G C 1.681 176.606 174.900 0.042 0.000 1.125 190 G CA 1.262 46.397 45.100 0.058 0.000 0.775 190 G HN 0.367 nan 8.290 nan 0.000 0.548 191 T N -1.315 113.263 114.554 0.040 0.000 3.111 191 T HA 0.145 4.496 4.350 0.001 0.000 0.236 191 T C 1.029 175.709 174.700 -0.032 0.000 0.984 191 T CA 0.336 62.440 62.100 0.008 0.000 1.195 191 T CB -0.092 68.781 68.868 0.007 0.000 0.929 191 T HN 0.228 nan 8.240 nan 0.000 0.431 192 Q N 2.784 122.545 119.800 -0.065 0.000 2.293 192 Q HA 0.371 4.712 4.340 0.001 0.000 0.251 192 Q C -0.320 175.434 176.000 -0.410 0.000 0.930 192 Q CA -0.103 55.561 55.803 -0.231 0.000 0.893 192 Q CB 1.102 29.670 28.738 -0.284 0.000 1.215 192 Q HN 0.540 nan 8.270 nan 0.000 0.425 193 T N 0.900 115.201 114.554 -0.421 0.000 2.907 193 T HA 0.581 4.932 4.350 0.001 0.000 0.284 193 T C -0.844 173.520 174.700 -0.559 0.000 1.004 193 T CA -0.494 61.407 62.100 -0.332 0.000 1.063 193 T CB 0.500 69.299 68.868 -0.114 0.000 0.992 193 T HN 0.452 nan 8.240 nan 0.000 0.483 194 Y N 0.454 120.836 120.300 0.138 0.000 2.326 194 Y HA 0.511 5.062 4.550 0.001 0.000 0.331 194 Y C 0.365 176.454 175.900 0.316 0.000 0.962 194 Y CA -0.884 57.374 58.100 0.263 0.000 1.167 194 Y CB 2.142 40.746 38.460 0.240 0.000 1.148 194 Y HN 0.724 nan 8.280 nan 0.000 0.463 195 T N 3.063 117.839 114.554 0.370 0.000 2.841 195 T HA 0.376 4.727 4.350 0.001 0.000 0.285 195 T C -0.563 174.000 174.700 -0.228 0.000 0.991 195 T CA -0.729 61.426 62.100 0.092 0.000 0.966 195 T CB 0.314 69.193 68.868 0.018 0.000 0.962 195 T HN 0.775 nan 8.240 nan 0.000 0.438 196 c N 3.173 121.386 118.600 -0.644 0.000 2.369 196 c HA 0.698 5.269 4.570 0.001 0.000 0.358 196 c C 0.033 173.789 174.090 -0.555 0.000 1.274 196 c CA -1.250 54.378 56.329 -1.169 0.000 1.935 196 c CB -1.127 40.543 42.510 -1.400 0.000 2.431 196 c HN 0.874 nan 8.230 nan 0.000 0.545 197 N N 2.069 120.490 118.700 -0.465 0.000 2.469 197 N HA 0.556 5.297 4.740 0.001 0.000 0.253 197 N C -0.941 174.426 175.510 -0.239 0.000 0.970 197 N CA -0.456 52.437 53.050 -0.262 0.000 0.940 197 N CB 1.628 40.008 38.487 -0.178 0.000 1.128 197 N HN 0.639 nan 8.380 nan 0.000 0.503 198 V N 2.113 121.906 119.914 -0.203 0.000 2.435 198 V HA 0.425 4.546 4.120 0.001 0.000 0.290 198 V C -0.197 175.818 176.094 -0.132 0.000 1.030 198 V CA -0.812 61.382 62.300 -0.177 0.000 0.881 198 V CB 1.387 33.097 31.823 -0.188 0.000 0.983 198 V HN 0.780 nan 8.190 nan 0.000 0.445 199 N N 2.043 120.674 118.700 -0.116 0.000 2.480 199 N HA 0.313 5.054 4.740 0.001 0.000 0.289 199 N C -1.203 174.273 175.510 -0.057 0.000 1.073 199 N CA -0.547 52.455 53.050 -0.080 0.000 0.885 199 N CB 1.029 39.469 38.487 -0.078 0.000 1.421 199 N HN 0.917 nan 8.380 nan 0.000 0.503 200 H N 4.653 123.634 119.070 -0.149 0.000 2.530 200 H HA 0.203 4.759 4.556 0.001 0.000 0.246 200 H C 0.317 175.597 175.328 -0.081 0.000 1.346 200 H CA -0.336 55.621 56.048 -0.152 0.000 1.424 200 H CB 0.714 30.365 29.762 -0.185 0.000 1.445 200 H HN 0.635 nan 8.280 nan 0.000 0.511 201 K N 2.352 122.586 120.400 -0.277 0.000 2.089 201 K HA -0.138 4.183 4.320 0.001 0.000 0.210 201 K C -0.953 175.480 176.600 -0.279 0.000 1.048 201 K CA 1.528 57.680 56.287 -0.225 0.000 0.926 201 K CB -0.768 31.637 32.500 -0.158 0.000 0.714 201 K HN 0.450 nan 8.250 nan 0.000 0.448 202 P HA -0.195 nan 4.420 nan 0.000 0.217 202 P C 1.153 178.362 177.300 -0.152 0.000 1.151 202 P CA 1.823 64.734 63.100 -0.316 0.000 0.849 202 P CB 0.035 31.498 31.700 -0.395 0.000 0.787 203 S N -3.843 111.781 115.700 -0.126 0.000 2.578 203 S HA 0.196 4.667 4.470 0.001 0.000 0.231 203 S C 0.389 175.020 174.600 0.052 0.000 0.994 203 S CA -0.292 57.959 58.200 0.085 0.000 0.956 203 S CB -0.948 62.422 63.200 0.283 0.000 0.870 203 S HN -0.010 nan 8.310 nan 0.000 0.494 204 N N 0.895 119.589 118.700 -0.010 0.000 2.758 204 N HA -0.123 4.618 4.740 0.001 0.000 0.248 204 N C -1.206 174.312 175.510 0.013 0.000 1.076 204 N CA 1.236 54.281 53.050 -0.009 0.000 0.696 204 N CB -1.745 36.741 38.487 -0.003 0.000 0.979 204 N HN 0.489 nan 8.380 nan 0.000 0.550 205 T N 0.677 115.254 114.554 0.037 0.000 2.772 205 T HA 0.433 4.784 4.350 0.001 0.000 0.288 205 T C 0.074 174.769 174.700 -0.008 0.000 0.994 205 T CA -0.535 61.583 62.100 0.029 0.000 0.951 205 T CB 1.410 70.315 68.868 0.061 0.000 0.933 205 T HN 0.037 nan 8.240 nan 0.000 0.447 206 K N 2.299 122.681 120.400 -0.031 0.000 2.345 206 K HA 0.772 5.092 4.320 0.001 0.000 0.255 206 K C -1.238 175.324 176.600 -0.064 0.000 0.934 206 K CA -0.819 55.436 56.287 -0.053 0.000 0.801 206 K CB 2.463 34.934 32.500 -0.048 0.000 1.137 206 K HN 0.274 nan 8.250 nan 0.000 0.424 207 V N 2.165 122.026 119.914 -0.088 0.000 2.841 207 V HA 0.298 4.419 4.120 0.001 0.000 0.310 207 V C -1.359 174.667 176.094 -0.114 0.000 1.090 207 V CA -0.928 61.314 62.300 -0.096 0.000 0.930 207 V CB 2.335 34.088 31.823 -0.117 0.000 1.014 207 V HN 0.730 nan 8.190 nan 0.000 0.425 208 D N 3.345 123.686 120.400 -0.098 0.000 2.481 208 D HA 0.404 5.044 4.640 0.001 0.000 0.246 208 D C -0.572 175.672 176.300 -0.093 0.000 1.109 208 D CA -0.339 53.596 54.000 -0.109 0.000 0.845 208 D CB 2.260 43.013 40.800 -0.079 0.000 1.160 208 D HN 0.465 nan 8.370 nan 0.000 0.534 209 K N 2.301 122.630 120.400 -0.118 0.000 2.483 209 K HA 0.326 4.647 4.320 0.001 0.000 0.256 209 K C -0.397 176.186 176.600 -0.029 0.000 0.961 209 K CA -0.792 55.454 56.287 -0.068 0.000 0.873 209 K CB 1.575 34.034 32.500 -0.070 0.000 1.107 209 K HN 0.198 nan 8.250 nan 0.000 0.432 210 R N 3.318 123.830 120.500 0.020 0.000 2.340 210 R HA 0.249 4.590 4.340 0.001 0.000 0.300 210 R C -1.099 175.275 176.300 0.124 0.000 1.069 210 R CA -0.394 55.753 56.100 0.077 0.000 0.984 210 R CB 0.783 31.119 30.300 0.059 0.000 1.003 210 R HN 0.337 nan 8.270 nan 0.000 0.459 211 V N 5.168 125.208 119.914 0.210 0.000 2.459 211 V HA 0.373 4.494 4.120 0.001 0.000 0.295 211 V C -0.451 175.773 176.094 0.218 0.000 1.029 211 V CA -0.568 61.864 62.300 0.219 0.000 0.874 211 V CB 1.451 33.456 31.823 0.302 0.000 0.985 211 V HN 0.966 nan 8.190 nan 0.000 0.438 212 E N 4.303 124.596 120.200 0.155 0.000 2.408 212 E HA 0.621 4.971 4.350 0.001 0.000 0.275 212 E C -3.138 173.521 176.600 0.099 0.000 0.935 212 E CA -2.487 53.999 56.400 0.142 0.000 0.775 212 E CB 1.977 31.748 29.700 0.118 0.000 1.277 212 E HN 0.350 nan 8.360 nan 0.000 0.455 213 P HA -0.068 nan 4.420 nan 0.000 0.263 213 P C -0.193 177.138 177.300 0.052 0.000 1.195 213 P CA 0.008 63.141 63.100 0.055 0.000 0.762 213 P CB 0.441 32.169 31.700 0.047 0.000 0.799 214 K N 1.358 121.785 120.400 0.045 0.000 2.177 214 K HA -0.033 4.288 4.320 0.001 0.000 0.246 214 K C 0.176 176.796 176.600 0.034 0.000 1.077 214 K CA 0.120 56.432 56.287 0.040 0.000 0.786 214 K CB -0.751 31.769 32.500 0.033 0.000 1.073 214 K HN 0.372 nan 8.250 nan 0.000 0.530 215 S N -1.394 114.323 115.700 0.029 0.000 3.783 215 S HA -0.186 4.285 4.470 0.001 0.000 0.360 215 S C 0.197 174.813 174.600 0.026 0.000 1.006 215 S CA 0.679 58.893 58.200 0.024 0.000 1.115 215 S CB -2.291 60.922 63.200 0.021 0.000 0.893 215 S HN 0.939 nan 8.310 nan 0.000 0.475 216 C N 0.000 119.317 119.300 0.029 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.035 59.018 0.029 0.000 1.963 216 C CB 0.000 27.754 27.740 0.023 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568