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 3idm_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 VVTVPSSSXX 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 0.000 176.324 176.300 0.040 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 0.027 0.000 0.687 2 I N 3.694 124.286 120.570 0.037 0.000 2.352 2 I HA 0.286 4.457 4.170 0.001 0.000 0.290 2 I C 0.165 176.325 176.117 0.072 0.000 1.036 2 I CA -0.151 61.185 61.300 0.059 0.000 1.336 2 I CB 1.609 39.595 38.000 -0.024 0.000 1.407 2 I HN 0.648 nan 8.210 nan 0.000 0.497 3 T N 4.494 119.105 114.554 0.095 0.000 2.912 3 T HA 0.785 5.135 4.350 0.001 0.000 0.299 3 T C -0.811 173.967 174.700 0.130 0.000 1.052 3 T CA -0.815 61.343 62.100 0.097 0.000 0.996 3 T CB 1.828 70.738 68.868 0.069 0.000 1.070 3 T HN 0.241 nan 8.240 nan 0.000 0.465 4 L N 1.568 122.869 121.223 0.130 0.000 2.388 4 L HA 0.786 5.126 4.340 0.001 0.000 0.264 4 L C -0.333 176.600 176.870 0.106 0.000 0.998 4 L CA -0.733 54.189 54.840 0.136 0.000 0.817 4 L CB 2.408 44.531 42.059 0.108 0.000 1.338 4 L HN 0.822 nan 8.230 nan 0.000 0.414 5 K N 1.390 121.844 120.400 0.091 0.000 2.535 5 K HA 0.552 4.873 4.320 0.001 0.000 0.251 5 K C -1.444 175.210 176.600 0.090 0.000 0.942 5 K CA -0.623 55.715 56.287 0.086 0.000 0.798 5 K CB 1.768 34.310 32.500 0.069 0.000 1.267 5 K HN 0.547 nan 8.250 nan 0.000 0.434 6 E N 1.238 121.506 120.200 0.113 0.000 2.249 6 E HA 0.308 4.659 4.350 0.001 0.000 0.280 6 E C -0.962 175.726 176.600 0.148 0.000 1.016 6 E CA -0.380 56.127 56.400 0.180 0.000 0.830 6 E CB 1.702 31.548 29.700 0.244 0.000 1.081 6 E HN 0.552 nan 8.360 nan 0.000 0.395 7 S N 0.710 116.503 115.700 0.156 0.000 2.569 7 S HA 0.954 5.425 4.470 0.001 0.000 0.280 7 S C -0.016 174.622 174.600 0.064 0.000 1.111 7 S CA -0.356 57.897 58.200 0.088 0.000 0.887 7 S CB 2.110 65.346 63.200 0.060 0.000 1.095 7 S HN 0.789 nan 8.310 nan 0.000 0.476 8 G N 0.585 109.400 108.800 0.025 0.000 2.341 8 G HA2 0.480 4.441 3.960 0.001 0.000 0.293 8 G HA3 0.480 4.441 3.960 0.001 0.000 0.293 8 G C -3.625 171.265 174.900 -0.017 0.000 1.298 8 G CA -0.837 44.255 45.100 -0.014 0.000 0.868 8 G HN 0.710 nan 8.290 nan 0.000 0.540 9 P HA 0.293 nan 4.420 nan 0.000 0.276 9 P C -1.715 175.581 177.300 -0.008 0.000 1.243 9 P CA -1.230 61.860 63.100 -0.018 0.000 0.768 9 P CB 1.273 32.956 31.700 -0.027 0.000 0.856 10 P HA 0.009 nan 4.420 nan 0.000 0.225 10 P C -0.159 177.174 177.300 0.056 0.000 1.156 10 P CA 0.907 64.025 63.100 0.029 0.000 0.787 10 P CB 0.512 32.225 31.700 0.023 0.000 0.802 11 L N -0.255 121.005 121.223 0.061 0.000 2.410 11 L HA 0.388 4.729 4.340 0.001 0.000 0.270 11 L C -0.553 176.359 176.870 0.070 0.000 0.983 11 L CA -0.763 54.142 54.840 0.109 0.000 0.822 11 L CB 2.545 44.700 42.059 0.161 0.000 1.285 11 L HN -0.333 nan 8.230 nan 0.000 0.409 12 V N 2.642 122.594 119.914 0.063 0.000 2.841 12 V HA 0.533 4.653 4.120 0.001 0.000 0.310 12 V C -0.380 175.723 176.094 0.014 0.000 1.090 12 V CA -1.185 61.126 62.300 0.018 0.000 0.930 12 V CB 2.322 34.132 31.823 -0.022 0.000 1.014 12 V HN 0.566 nan 8.190 nan 0.000 0.425 13 K N 3.064 123.460 120.400 -0.007 0.000 2.098 13 K HA 0.493 4.814 4.320 0.001 0.000 0.261 13 K C -2.669 173.910 176.600 -0.036 0.000 0.987 13 K CA -1.689 54.581 56.287 -0.029 0.000 0.916 13 K CB 1.181 33.661 32.500 -0.033 0.000 1.039 13 K HN 0.352 nan 8.250 nan 0.000 0.455 14 P HA -0.112 nan 4.420 nan 0.000 0.267 14 P C 0.190 177.467 177.300 -0.038 0.000 1.200 14 P CA 0.864 63.939 63.100 -0.041 0.000 0.772 14 P CB 0.459 32.130 31.700 -0.049 0.000 0.855 15 T N -2.125 112.408 114.554 -0.035 0.000 7.776 15 T HA -0.244 4.106 4.350 0.001 0.000 0.302 15 T C 0.314 174.992 174.700 -0.036 0.000 2.093 15 T CA 0.896 62.975 62.100 -0.034 0.000 3.360 15 T CB -2.218 66.631 68.868 -0.032 0.000 1.793 15 T HN 0.532 nan 8.240 nan 0.000 1.076 16 Q N 1.170 120.947 119.800 -0.038 0.000 2.316 16 Q HA 0.579 4.920 4.340 0.001 0.000 0.215 16 Q C -0.146 175.822 176.000 -0.053 0.000 1.020 16 Q CA -0.209 55.569 55.803 -0.042 0.000 0.970 16 Q CB 0.743 29.458 28.738 -0.038 0.000 1.187 16 Q HN 0.424 nan 8.270 nan 0.000 0.546 17 T N 1.651 116.170 114.554 -0.058 0.000 2.767 17 T HA 0.377 4.728 4.350 0.001 0.000 0.288 17 T C -0.887 173.757 174.700 -0.093 0.000 0.963 17 T CA -0.545 61.510 62.100 -0.075 0.000 1.019 17 T CB 0.467 69.295 68.868 -0.067 0.000 0.923 17 T HN 0.229 nan 8.240 nan 0.000 0.468 18 L N 4.163 125.309 121.223 -0.129 0.000 2.272 18 L HA 0.533 4.874 4.340 0.001 0.000 0.289 18 L C -0.270 176.477 176.870 -0.206 0.000 1.032 18 L CA 0.097 54.832 54.840 -0.175 0.000 0.810 18 L CB 1.096 43.014 42.059 -0.236 0.000 1.205 18 L HN 0.558 nan 8.230 nan 0.000 0.422 19 T N 6.794 121.241 114.554 -0.177 0.000 2.772 19 T HA 0.561 4.911 4.350 0.001 0.000 0.288 19 T C -0.317 174.271 174.700 -0.186 0.000 0.994 19 T CA -0.244 61.753 62.100 -0.171 0.000 0.951 19 T CB 0.503 69.309 68.868 -0.104 0.000 0.933 19 T HN 0.423 nan 8.240 nan 0.000 0.447 20 L N 3.064 124.125 121.223 -0.271 0.000 2.329 20 L HA 0.598 4.939 4.340 0.001 0.000 0.279 20 L C 0.156 177.001 176.870 -0.043 0.000 1.014 20 L CA -0.780 53.917 54.840 -0.238 0.000 0.814 20 L CB 1.986 43.706 42.059 -0.565 0.000 1.257 20 L HN 0.538 nan 8.230 nan 0.000 0.424 21 T N 0.890 115.540 114.554 0.160 0.000 2.807 21 T HA 0.220 4.570 4.350 0.001 0.000 0.279 21 T C -0.823 174.100 174.700 0.371 0.000 0.993 21 T CA -0.356 61.894 62.100 0.250 0.000 0.970 21 T CB 1.533 70.465 68.868 0.107 0.000 0.950 21 T HN 0.605 nan 8.240 nan 0.000 0.441 22 c N 4.192 123.023 118.600 0.384 0.000 2.225 22 c HA 0.626 5.196 4.570 0.001 0.000 0.323 22 c C 0.315 174.491 174.090 0.143 0.000 1.164 22 c CA -0.440 56.005 56.329 0.194 0.000 1.565 22 c CB -1.593 40.918 42.510 0.001 0.000 2.124 22 c HN 0.888 nan 8.230 nan 0.000 0.461 23 S N 5.748 121.490 115.700 0.069 0.000 2.499 23 S HA 0.781 5.251 4.470 0.001 0.000 0.279 23 S C -0.546 174.061 174.600 0.011 0.000 1.219 23 S CA -0.342 57.822 58.200 -0.060 0.000 1.062 23 S CB 0.601 63.765 63.200 -0.059 0.000 0.978 23 S HN 0.753 nan 8.310 nan 0.000 0.489 24 F N -0.172 119.695 119.950 -0.137 0.000 2.650 24 F HA 0.923 5.451 4.527 0.001 0.000 0.320 24 F C -0.330 175.302 175.800 -0.280 0.000 1.091 24 F CA -1.163 56.708 58.000 -0.216 0.000 0.962 24 F CB 1.143 39.948 39.000 -0.325 0.000 1.363 24 F HN 0.514 nan 8.300 nan 0.000 0.482 25 S N -1.013 114.714 115.700 0.045 0.000 2.570 25 S HA 0.729 5.200 4.470 0.001 0.000 0.270 25 S C -0.097 174.500 174.600 -0.005 0.000 1.149 25 S CA -0.351 57.832 58.200 -0.029 0.000 0.837 25 S CB 1.159 64.342 63.200 -0.028 0.000 1.124 25 S HN 2.473 nan 8.310 nan 0.000 0.465 26 G N 0.342 109.146 108.800 0.008 0.000 2.259 26 G HA2 -0.052 3.908 3.960 0.001 0.000 0.217 26 G HA3 -0.052 3.908 3.960 0.001 0.000 0.217 26 G C -0.206 174.789 174.900 0.159 0.000 1.001 26 G CA 0.281 45.426 45.100 0.074 0.000 0.627 26 G HN 1.926 nan 8.290 nan 0.000 0.501 27 F N -0.313 119.655 119.950 0.030 0.000 2.715 27 F HA 0.892 5.420 4.527 0.001 0.000 0.318 27 F C -0.425 175.480 175.800 0.176 0.000 1.141 27 F CA -0.858 57.155 58.000 0.023 0.000 0.950 27 F CB 1.434 40.360 39.000 -0.123 0.000 1.374 27 F HN 0.346 nan 8.300 nan 0.000 0.477 28 S N 0.714 116.609 115.700 0.325 0.000 2.542 28 S HA 0.551 5.022 4.470 0.001 0.000 0.293 28 S C -0.540 174.305 174.600 0.408 0.000 1.089 28 S CA -0.515 57.852 58.200 0.279 0.000 0.961 28 S CB 1.587 64.898 63.200 0.185 0.000 1.062 28 S HN 0.790 nan 8.310 nan 0.000 0.483 29 L N 4.317 125.777 121.223 0.394 0.000 2.645 29 L HA 0.326 4.667 4.340 0.001 0.000 0.234 29 L C 1.570 178.574 176.870 0.224 0.000 1.165 29 L CA 0.819 55.867 54.840 0.346 0.000 0.944 29 L CB -0.577 41.721 42.059 0.398 0.000 1.149 29 L HN 0.801 nan 8.230 nan 0.000 0.446 30 S N -4.050 111.771 115.700 0.202 0.000 2.559 30 S HA 0.220 4.691 4.470 0.001 0.000 0.226 30 S C 0.378 175.076 174.600 0.164 0.000 1.000 30 S CA -0.623 57.671 58.200 0.156 0.000 0.948 30 S CB 0.074 63.349 63.200 0.126 0.000 0.870 30 S HN 0.221 nan 8.310 nan 0.000 0.497 31 D N 2.231 122.743 120.400 0.186 0.000 2.345 31 D HA 0.242 4.882 4.640 0.001 0.000 0.247 31 D C -0.373 176.031 176.300 0.174 0.000 1.108 31 D CA -0.356 53.756 54.000 0.187 0.000 0.894 31 D CB 0.432 41.349 40.800 0.196 0.000 1.203 31 D HN 0.300 nan 8.370 nan 0.000 0.430 32 F N 1.082 121.070 119.950 0.064 0.000 2.607 32 F HA 0.265 4.792 4.527 0.001 0.000 0.374 32 F C 1.623 177.440 175.800 0.029 0.000 1.104 32 F CA 0.948 58.972 58.000 0.041 0.000 1.296 32 F CB 0.365 39.380 39.000 0.024 0.000 1.085 32 F HN 0.575 nan 8.300 nan 0.000 0.584 33 G N 3.518 111.714 108.800 -1.007 0.000 2.220 33 G HA2 -0.270 3.691 3.960 0.001 0.000 0.269 33 G HA3 -0.270 3.691 3.960 0.001 0.000 0.269 33 G C 0.175 174.886 174.900 -0.315 0.000 0.977 33 G CA 0.242 44.850 45.100 -0.820 0.000 0.634 33 G HN 0.792 nan 8.290 nan 0.000 0.539 34 V N 0.393 120.197 119.914 -0.183 0.000 3.237 34 V HA 0.630 4.751 4.120 0.001 0.000 0.305 34 V C 1.117 177.149 176.094 -0.104 0.000 1.096 34 V CA 0.890 63.085 62.300 -0.175 0.000 1.130 34 V CB 1.313 33.078 31.823 -0.095 0.000 1.048 34 V HN 1.430 nan 8.190 nan 0.000 0.484 35 G N 1.003 109.547 108.800 -0.426 0.000 2.523 35 G HA2 0.496 4.457 3.960 0.001 0.000 0.291 35 G HA3 0.496 4.457 3.960 0.001 0.000 0.291 35 G C -2.454 172.157 174.900 -0.481 0.000 1.450 35 G CA -0.760 44.107 45.100 -0.388 0.000 0.790 35 G HN 0.549 nan 8.290 nan 0.000 0.496 36 W N -0.260 120.827 121.300 -0.355 0.000 2.656 36 W HA 0.754 5.415 4.660 0.001 0.000 0.327 36 W C -0.693 175.688 176.519 -0.231 0.000 1.041 36 W CA -0.585 56.637 57.345 -0.205 0.000 1.229 36 W CB 2.308 31.696 29.460 -0.120 0.000 1.397 36 W HN 0.355 nan 8.180 nan 0.000 0.479 37 I N 3.698 124.406 120.570 0.229 0.000 2.619 37 I HA 0.464 4.635 4.170 0.001 0.000 0.292 37 I C -0.185 176.151 176.117 0.365 0.000 1.100 37 I CA -1.112 60.339 61.300 0.252 0.000 1.043 37 I CB 1.865 40.053 38.000 0.313 0.000 1.239 37 I HN 0.343 nan 8.210 nan 0.000 0.420 38 R N 4.962 125.565 120.500 0.172 0.000 2.832 38 R HA 0.721 5.062 4.340 0.001 0.000 0.271 38 R C -1.325 175.015 176.300 0.067 0.000 0.996 38 R CA -0.692 55.346 56.100 -0.104 0.000 0.977 38 R CB 2.050 32.001 30.300 -0.581 0.000 1.168 38 R HN 0.738 nan 8.270 nan 0.000 0.482 39 Q N 2.988 122.790 119.800 0.003 0.000 2.483 39 Q HA 0.370 4.711 4.340 0.001 0.000 0.245 39 Q C -2.534 173.479 176.000 0.022 0.000 0.902 39 Q CA -2.006 53.860 55.803 0.105 0.000 0.767 39 Q CB 2.298 31.226 28.738 0.316 0.000 1.341 39 Q HN 0.461 nan 8.270 nan 0.000 0.453 40 P HA 0.122 nan 4.420 nan 0.000 0.271 40 P C -2.549 174.784 177.300 0.055 0.000 1.216 40 P CA -1.116 61.999 63.100 0.025 0.000 0.776 40 P CB 0.023 31.740 31.700 0.029 0.000 0.881 41 P HA -0.137 nan 4.420 nan 0.000 0.255 41 P C 0.994 178.338 177.300 0.072 0.000 1.161 41 P CA 1.404 64.551 63.100 0.079 0.000 0.768 41 P CB -0.534 31.225 31.700 0.098 0.000 0.746 42 G N 2.499 111.340 108.800 0.070 0.000 2.168 42 G HA2 -0.263 3.698 3.960 0.001 0.000 0.263 42 G HA3 -0.263 3.698 3.960 0.001 0.000 0.263 42 G C 0.174 175.106 174.900 0.053 0.000 0.977 42 G CA 0.344 45.480 45.100 0.061 0.000 0.659 42 G HN 0.578 nan 8.290 nan 0.000 0.533 43 K N -0.245 120.188 120.400 0.056 0.000 2.354 43 K HA 0.819 5.140 4.320 0.001 0.000 0.238 43 K C 0.692 177.324 176.600 0.055 0.000 1.068 43 K CA -0.398 55.919 56.287 0.051 0.000 0.925 43 K CB 1.287 33.816 32.500 0.049 0.000 1.286 43 K HN 0.429 nan 8.250 nan 0.000 0.500 44 A N 0.806 123.658 122.820 0.052 0.000 2.296 44 A HA 0.344 4.665 4.320 0.001 0.000 0.264 44 A C -0.115 177.517 177.584 0.080 0.000 1.097 44 A CA -0.447 51.623 52.037 0.055 0.000 0.811 44 A CB -0.087 18.942 19.000 0.049 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.589 121.865 121.223 0.089 0.000 2.426 45 L HA 0.328 4.669 4.340 0.001 0.000 0.271 45 L C 0.621 177.586 176.870 0.157 0.000 1.169 45 L CA 0.195 55.119 54.840 0.140 0.000 0.836 45 L CB 0.546 42.690 42.059 0.140 0.000 1.112 45 L HN 0.839 nan 8.230 nan 0.000 0.465 46 E N 2.201 122.510 120.200 0.182 0.000 2.224 46 E HA 0.152 4.503 4.350 0.001 0.000 0.265 46 E C -1.586 175.172 176.600 0.263 0.000 0.878 46 E CA -0.814 55.703 56.400 0.194 0.000 0.759 46 E CB 1.274 31.051 29.700 0.129 0.000 1.164 46 E HN 0.468 nan 8.360 nan 0.000 0.414 47 W N 6.166 127.529 121.300 0.105 0.000 2.266 47 W HA 0.209 4.869 4.660 0.001 0.000 0.317 47 W C -0.286 176.305 176.519 0.119 0.000 1.310 47 W CA -0.056 57.352 57.345 0.107 0.000 1.207 47 W CB 0.612 30.117 29.460 0.076 0.000 1.199 47 W HN 0.667 nan 8.180 nan 0.000 0.544 48 L N 4.209 125.202 121.223 -0.382 0.000 2.519 48 L HA 0.566 4.907 4.340 0.001 0.000 0.194 48 L C 0.806 177.282 176.870 -0.658 0.000 1.072 48 L CA 0.320 54.974 54.840 -0.311 0.000 0.845 48 L CB -0.554 41.462 42.059 -0.071 0.000 1.138 48 L HN 0.502 nan 8.230 nan 0.000 0.487 49 A N -0.388 121.765 122.820 -1.112 0.000 2.544 49 A HA 0.689 5.010 4.320 0.001 0.000 0.291 49 A C -1.948 175.179 177.584 -0.762 0.000 1.055 49 A CA -0.313 51.166 52.037 -0.930 0.000 0.651 49 A CB 1.681 20.485 19.000 -0.326 0.000 1.296 49 A HN 0.026 nan 8.150 nan 0.000 0.431 50 I N 0.137 120.434 120.570 -0.455 0.000 2.841 50 I HA 0.731 4.901 4.170 0.001 0.000 0.298 50 I C -1.840 174.040 176.117 -0.395 0.000 1.304 50 I CA -0.802 60.294 61.300 -0.340 0.000 1.019 50 I CB 1.798 39.688 38.000 -0.182 0.000 1.282 50 I HN 0.816 nan 8.210 nan 0.000 0.432 51 I N 6.079 126.386 120.570 -0.439 0.000 2.582 51 I HA 0.490 4.660 4.170 0.001 0.000 0.292 51 I C -1.537 174.314 176.117 -0.443 0.000 1.066 51 I CA -0.338 60.768 61.300 -0.323 0.000 1.053 51 I CB 1.555 39.493 38.000 -0.103 0.000 1.241 51 I HN 0.538 nan 8.210 nan 0.000 0.421 52 Y N 3.465 123.740 120.300 -0.042 0.000 2.596 52 Y HA 0.281 4.832 4.550 0.001 0.000 0.326 52 Y C 1.674 177.562 175.900 -0.019 0.000 1.167 52 Y CA -0.053 58.010 58.100 -0.061 0.000 1.246 52 Y CB 1.439 39.844 38.460 -0.091 0.000 1.347 52 Y HN 0.628 nan 8.280 nan 0.000 0.515 53 S N -0.618 115.180 115.700 0.163 0.000 2.400 53 S HA -0.220 4.250 4.470 0.001 0.000 0.232 53 S C 1.049 175.717 174.600 0.113 0.000 1.025 53 S CA 1.618 59.890 58.200 0.121 0.000 0.993 53 S CB -0.527 62.730 63.200 0.095 0.000 0.808 53 S HN 0.837 nan 8.310 nan 0.000 0.478 54 D N 0.591 121.053 120.400 0.103 0.000 2.324 54 D HA 0.055 4.696 4.640 0.001 0.000 0.235 54 D C 0.311 176.666 176.300 0.091 0.000 1.095 54 D CA 0.631 54.684 54.000 0.087 0.000 0.871 54 D CB -0.733 40.103 40.800 0.061 0.000 0.906 54 D HN 0.356 nan 8.370 nan 0.000 0.522 55 D N -0.644 119.821 120.400 0.109 0.000 3.077 55 D HA -0.226 4.415 4.640 0.001 0.000 0.212 55 D C -0.868 175.493 176.300 0.102 0.000 1.125 55 D CA 1.053 55.112 54.000 0.098 0.000 0.970 55 D CB -1.382 39.466 40.800 0.080 0.000 1.110 55 D HN 0.469 nan 8.370 nan 0.000 0.419 56 D N 0.399 120.882 120.400 0.139 0.000 2.390 56 D HA 0.313 4.954 4.640 0.001 0.000 0.249 56 D C -0.254 176.144 176.300 0.163 0.000 1.144 56 D CA 0.336 54.424 54.000 0.147 0.000 0.880 56 D CB 0.512 41.394 40.800 0.137 0.000 1.182 56 D HN 0.173 nan 8.370 nan 0.000 0.451 57 K N 3.252 123.691 120.400 0.065 0.000 2.316 57 K HA 0.643 4.963 4.320 0.001 0.000 0.251 57 K C -0.481 176.037 176.600 -0.136 0.000 0.934 57 K CA -1.105 55.120 56.287 -0.104 0.000 0.802 57 K CB 2.019 34.410 32.500 -0.182 0.000 1.171 57 K HN 0.247 nan 8.250 nan 0.000 0.426 58 R N 1.926 122.271 120.500 -0.259 0.000 2.673 58 R HA 0.441 4.781 4.340 0.001 0.000 0.281 58 R C -1.260 174.895 176.300 -0.241 0.000 0.991 58 R CA -0.821 55.240 56.100 -0.064 0.000 0.896 58 R CB 1.252 31.692 30.300 0.233 0.000 1.201 58 R HN 0.621 nan 8.270 nan 0.000 0.457 59 Y N -0.809 119.628 120.300 0.229 0.000 2.570 59 Y HA 0.319 4.870 4.550 0.001 0.000 0.345 59 Y C 0.718 176.814 175.900 0.328 0.000 1.014 59 Y CA -0.883 57.313 58.100 0.160 0.000 1.063 59 Y CB 1.934 40.438 38.460 0.075 0.000 1.272 59 Y HN 0.547 nan 8.280 nan 0.000 0.477 60 S N 2.334 118.312 115.700 0.463 0.000 2.516 60 S HA 0.136 4.606 4.470 0.001 0.000 0.282 60 S C -2.019 172.744 174.600 0.272 0.000 1.286 60 S CA -0.958 57.501 58.200 0.431 0.000 1.066 60 S CB 0.733 64.133 63.200 0.333 0.000 0.884 60 S HN 0.454 nan 8.310 nan 0.000 0.491 61 P HA -0.070 nan 4.420 nan 0.000 0.219 61 P C 1.532 178.892 177.300 0.100 0.000 1.146 61 P CA 0.834 64.018 63.100 0.140 0.000 0.808 61 P CB 0.082 31.850 31.700 0.114 0.000 0.779 62 S N -1.338 114.427 115.700 0.109 0.000 2.428 62 S HA -0.023 4.448 4.470 0.001 0.000 0.230 62 S C 1.343 175.980 174.600 0.063 0.000 1.014 62 S CA 0.830 59.078 58.200 0.080 0.000 0.957 62 S CB -0.423 62.830 63.200 0.089 0.000 0.784 62 S HN -0.075 nan 8.310 nan 0.000 0.499 63 L N 1.868 123.135 121.223 0.074 0.000 2.906 63 L HA 0.313 4.654 4.340 0.001 0.000 0.255 63 L C 1.701 178.564 176.870 -0.012 0.000 1.166 63 L CA 0.212 55.075 54.840 0.038 0.000 0.977 63 L CB -1.423 40.671 42.059 0.057 0.000 1.313 63 L HN 0.466 nan 8.230 nan 0.000 0.549 64 N N 1.051 119.748 118.700 -0.006 0.000 2.049 64 N HA -0.281 4.460 4.740 0.001 0.000 0.198 64 N C 1.617 176.996 175.510 -0.219 0.000 1.030 64 N CA 2.751 55.734 53.050 -0.111 0.000 0.870 64 N CB 0.374 38.850 38.487 -0.019 0.000 1.045 64 N HN 0.449 nan 8.380 nan 0.000 0.434 65 T N -1.479 113.002 114.554 -0.121 0.000 2.833 65 T HA -0.064 4.287 4.350 0.001 0.000 0.269 65 T C 1.833 176.456 174.700 -0.128 0.000 1.054 65 T CA 0.934 62.965 62.100 -0.116 0.000 1.135 65 T CB -0.274 68.556 68.868 -0.064 0.000 0.869 65 T HN 0.313 nan 8.240 nan 0.000 0.466 66 R N 0.191 120.622 120.500 -0.115 0.000 2.254 66 R HA 0.400 4.741 4.340 0.001 0.000 0.195 66 R C 0.308 176.527 176.300 -0.136 0.000 0.957 66 R CA 0.050 56.088 56.100 -0.104 0.000 1.024 66 R CB 0.007 30.268 30.300 -0.064 0.000 0.952 66 R HN 0.374 nan 8.270 nan 0.000 0.484 67 L N 0.788 121.892 121.223 -0.198 0.000 2.322 67 L HA 0.395 4.736 4.340 0.001 0.000 0.279 67 L C -0.344 176.346 176.870 -0.301 0.000 1.036 67 L CA -0.403 54.317 54.840 -0.201 0.000 0.807 67 L CB 2.074 44.084 42.059 -0.083 0.000 1.226 67 L HN -0.098 nan 8.230 nan 0.000 0.433 68 T N 3.456 117.963 114.554 -0.078 0.000 2.991 68 T HA 0.495 4.846 4.350 0.001 0.000 0.303 68 T C -0.773 174.018 174.700 0.153 0.000 1.015 68 T CA -0.311 61.817 62.100 0.045 0.000 1.007 68 T CB 1.903 70.760 68.868 -0.019 0.000 1.034 68 T HN 0.381 nan 8.240 nan 0.000 0.446 69 I N 2.515 123.265 120.570 0.301 0.000 2.474 69 I HA 0.751 4.922 4.170 0.001 0.000 0.294 69 I C -0.485 175.701 176.117 0.115 0.000 1.005 69 I CA -0.119 61.267 61.300 0.143 0.000 1.113 69 I CB 1.794 39.830 38.000 0.059 0.000 1.289 69 I HN 0.637 nan 8.210 nan 0.000 0.436 70 T N 6.136 120.750 114.554 0.100 0.000 2.868 70 T HA 0.507 4.858 4.350 0.001 0.000 0.306 70 T C -1.630 173.135 174.700 0.109 0.000 1.224 70 T CA -0.742 61.412 62.100 0.090 0.000 1.012 70 T CB 1.421 70.331 68.868 0.069 0.000 1.221 70 T HN 0.715 nan 8.240 nan 0.000 0.499 71 K N 1.566 122.026 120.400 0.099 0.000 2.385 71 K HA 0.644 4.965 4.320 0.001 0.000 0.248 71 K C -1.512 175.137 176.600 0.081 0.000 0.955 71 K CA -0.939 55.419 56.287 0.117 0.000 0.816 71 K CB 2.096 34.680 32.500 0.141 0.000 1.250 71 K HN 0.414 nan 8.250 nan 0.000 0.434 72 D N 2.455 122.892 120.400 0.062 0.000 2.408 72 D HA 0.142 4.782 4.640 0.001 0.000 0.261 72 D C 0.025 176.323 176.300 -0.004 0.000 1.190 72 D CA -0.359 53.651 54.000 0.018 0.000 0.910 72 D CB 1.610 42.403 40.800 -0.011 0.000 1.097 72 D HN 0.646 nan 8.370 nan 0.000 0.522 73 T N 0.607 115.182 114.554 0.035 0.000 2.759 73 T HA -0.120 4.231 4.350 0.001 0.000 0.269 73 T C 1.872 176.563 174.700 -0.015 0.000 1.042 73 T CA 1.085 63.213 62.100 0.047 0.000 1.140 73 T CB 0.181 69.097 68.868 0.079 0.000 0.864 73 T HN 0.229 nan 8.240 nan 0.000 0.455 74 S N 0.911 116.597 115.700 -0.024 0.000 2.423 74 S HA 0.024 4.494 4.470 0.001 0.000 0.231 74 S C 1.833 176.380 174.600 -0.088 0.000 1.014 74 S CA 0.805 58.981 58.200 -0.041 0.000 0.965 74 S CB -0.072 63.113 63.200 -0.024 0.000 0.785 74 S HN 0.501 nan 8.310 nan 0.000 0.495 75 K N 0.666 120.995 120.400 -0.119 0.000 2.374 75 K HA 0.223 4.544 4.320 0.001 0.000 0.196 75 K C -0.394 176.017 176.600 -0.316 0.000 1.023 75 K CA -0.078 56.109 56.287 -0.167 0.000 1.103 75 K CB 0.061 32.486 32.500 -0.125 0.000 0.848 75 K HN 0.291 nan 8.250 nan 0.000 0.528 76 N N 2.170 120.610 118.700 -0.434 0.000 2.727 76 N HA -0.200 4.541 4.740 0.001 0.000 0.251 76 N C -1.262 173.438 175.510 -1.350 0.000 1.040 76 N CA 0.417 52.842 53.050 -1.042 0.000 0.712 76 N CB -0.665 37.225 38.487 -0.995 0.000 0.912 76 N HN 0.278 nan 8.380 nan 0.000 0.545 77 Q N -0.351 119.077 119.800 -0.619 0.000 2.421 77 Q HA 0.747 5.088 4.340 0.001 0.000 0.280 77 Q C -1.105 174.944 176.000 0.082 0.000 1.085 77 Q CA -0.889 54.767 55.803 -0.245 0.000 0.807 77 Q CB 3.068 31.731 28.738 -0.125 0.000 1.405 77 Q HN 0.026 nan 8.270 nan 0.000 0.419 78 V N 1.791 121.843 119.914 0.230 0.000 2.577 78 V HA 0.460 4.581 4.120 0.001 0.000 0.303 78 V C -0.831 175.478 176.094 0.359 0.000 1.042 78 V CA -0.692 61.791 62.300 0.305 0.000 0.872 78 V CB 2.013 34.044 31.823 0.347 0.000 0.998 78 V HN 0.520 nan 8.190 nan 0.000 0.423 79 V N 5.838 125.901 119.914 0.249 0.000 2.459 79 V HA 0.544 4.665 4.120 0.001 0.000 0.295 79 V C -0.539 175.574 176.094 0.032 0.000 1.029 79 V CA -0.664 61.726 62.300 0.150 0.000 0.874 79 V CB 1.836 33.691 31.823 0.055 0.000 0.985 79 V HN 0.660 nan 8.190 nan 0.000 0.438 80 L N 6.035 127.108 121.223 -0.251 0.000 2.313 80 L HA 0.735 5.076 4.340 0.001 0.000 0.283 80 L C -0.547 176.095 176.870 -0.379 0.000 1.013 80 L CA 0.086 54.630 54.840 -0.492 0.000 0.816 80 L CB 1.734 43.023 42.059 -1.283 0.000 1.236 80 L HN 0.463 nan 8.230 nan 0.000 0.419 81 V N 5.316 125.092 119.914 -0.230 0.000 2.667 81 V HA 0.901 5.021 4.120 0.001 0.000 0.308 81 V C -0.619 175.368 176.094 -0.179 0.000 1.048 81 V CA -0.299 61.890 62.300 -0.186 0.000 0.928 81 V CB 1.999 33.755 31.823 -0.112 0.000 1.004 81 V HN 0.732 nan 8.190 nan 0.000 0.444 82 V N 0.862 120.753 119.914 -0.038 0.000 3.088 82 V HA 0.866 4.986 4.120 0.001 0.000 0.272 82 V C -0.759 175.323 176.094 -0.019 0.000 1.611 82 V CA -0.291 61.993 62.300 -0.027 0.000 0.990 82 V CB 1.380 33.182 31.823 -0.036 0.000 1.234 82 V HN 1.177 nan 8.190 nan 0.000 0.453 83 S N 1.320 117.016 115.700 -0.007 0.000 2.667 83 S HA 0.844 5.315 4.470 0.001 0.000 0.292 83 S C -2.482 172.117 174.600 -0.001 0.000 1.126 83 S CA -1.307 56.887 58.200 -0.010 0.000 0.881 83 S CB 2.008 65.203 63.200 -0.007 0.000 1.132 83 S HN 0.581 nan 8.310 nan 0.000 0.492 84 P HA -0.062 nan 4.420 nan 0.000 0.221 84 P C 1.536 178.845 177.300 0.015 0.000 1.145 84 P CA 1.128 64.223 63.100 -0.009 0.000 0.795 84 P CB -0.296 31.381 31.700 -0.039 0.000 0.775 85 V N -3.706 116.220 119.914 0.020 0.000 3.141 85 V HA -0.090 4.031 4.120 0.001 0.000 0.265 85 V C 1.232 177.361 176.094 0.059 0.000 1.126 85 V CA 1.584 63.904 62.300 0.034 0.000 1.141 85 V CB -1.213 30.626 31.823 0.028 0.000 0.743 85 V HN 0.072 nan 8.190 nan 0.000 0.492 86 D N 1.618 122.064 120.400 0.077 0.000 2.340 86 D HA 0.029 4.670 4.640 0.001 0.000 0.220 86 D C 1.063 177.484 176.300 0.201 0.000 1.039 86 D CA 0.964 55.050 54.000 0.144 0.000 0.866 86 D CB 0.095 40.977 40.800 0.136 0.000 0.913 86 D HN 0.711 nan 8.370 nan 0.000 0.523 87 T N -0.354 114.281 114.554 0.135 0.000 2.784 87 T HA 0.500 4.851 4.350 0.001 0.000 0.291 87 T C 0.068 174.850 174.700 0.136 0.000 0.942 87 T CA -0.577 61.614 62.100 0.152 0.000 1.161 87 T CB 1.340 70.277 68.868 0.115 0.000 0.885 87 T HN 0.109 nan 8.240 nan 0.000 0.534 88 A N 3.090 126.017 122.820 0.178 0.000 2.540 88 A HA 0.665 4.986 4.320 0.001 0.000 0.291 88 A C -0.209 177.395 177.584 0.034 0.000 1.083 88 A CA -1.158 50.889 52.037 0.017 0.000 0.650 88 A CB 0.713 19.566 19.000 -0.244 0.000 1.292 88 A HN 0.717 nan 8.150 nan 0.000 0.435 89 T N 1.396 115.884 114.554 -0.110 0.000 2.771 89 T HA 0.561 4.912 4.350 0.001 0.000 0.291 89 T C -1.291 173.173 174.700 -0.394 0.000 0.954 89 T CA 0.582 62.569 62.100 -0.190 0.000 1.045 89 T CB -0.097 68.601 68.868 -0.283 0.000 0.917 89 T HN 0.322 nan 8.240 nan 0.000 0.484 90 Y N 2.564 122.720 120.300 -0.240 0.000 2.331 90 Y HA 0.546 5.096 4.550 0.001 0.000 0.338 90 Y C -0.317 175.553 175.900 -0.049 0.000 0.992 90 Y CA -1.249 56.839 58.100 -0.019 0.000 1.121 90 Y CB 0.794 39.337 38.460 0.138 0.000 1.184 90 Y HN 0.547 nan 8.280 nan 0.000 0.469 91 F N 2.465 122.655 119.950 0.399 0.000 2.508 91 F HA 0.597 5.125 4.527 0.001 0.000 0.325 91 F C 0.005 175.757 175.800 -0.080 0.000 1.090 91 F CA -1.154 56.986 58.000 0.233 0.000 0.945 91 F CB 1.177 40.395 39.000 0.363 0.000 1.156 91 F HN 0.497 nan 8.300 nan 0.000 0.463 92 c N 1.263 119.707 118.600 -0.259 0.000 2.435 92 c HA 1.008 5.579 4.570 0.001 0.000 0.333 92 c C -0.279 173.502 174.090 -0.516 0.000 1.202 92 c CA -0.659 55.162 56.329 -0.846 0.000 1.830 92 c CB 0.430 42.086 42.510 -1.423 0.000 2.326 92 c HN 1.110 nan 8.230 nan 0.000 0.507 93 A N 1.552 123.985 122.820 -0.645 0.000 2.539 93 A HA 0.696 5.017 4.320 0.001 0.000 0.296 93 A C -1.035 176.255 177.584 -0.490 0.000 1.073 93 A CA -0.356 51.275 52.037 -0.676 0.000 0.700 93 A CB 0.959 19.127 19.000 -1.387 0.000 1.296 93 A HN 1.158 nan 8.150 nan 0.000 0.405 94 H N 1.575 120.349 119.070 -0.494 0.000 2.525 94 H HA 0.528 5.084 4.556 0.001 0.000 0.339 94 H C -0.539 174.518 175.328 -0.452 0.000 1.109 94 H CA -0.119 55.604 56.048 -0.542 0.000 1.352 94 H CB 0.779 30.179 29.762 -0.602 0.000 1.461 94 H HN 0.701 nan 8.280 nan 0.000 0.533 95 R N 4.692 124.564 120.500 -1.047 0.000 2.439 95 R HA 0.281 4.622 4.340 0.001 0.000 0.310 95 R C -0.415 175.293 176.300 -0.986 0.000 0.955 95 R CA -0.791 54.866 56.100 -0.739 0.000 0.853 95 R CB 1.139 31.196 30.300 -0.404 0.000 1.171 95 R HN 0.741 nan 8.270 nan 0.000 0.449 96 R N 1.289 121.423 120.500 -0.610 0.000 2.694 96 R HA 0.192 4.532 4.340 0.001 0.000 0.268 96 R C 0.441 176.597 176.300 -0.241 0.000 1.061 96 R CA 0.280 56.172 56.100 -0.346 0.000 1.133 96 R CB 0.928 31.159 30.300 -0.114 0.000 1.020 96 R HN 0.747 nan 8.270 nan 0.000 0.475 97 G N 1.900 110.599 108.800 -0.167 0.000 2.557 97 G HA2 0.427 4.387 3.960 0.001 0.000 0.302 97 G HA3 0.427 4.387 3.960 0.001 0.000 0.302 97 G C -2.489 172.372 174.900 -0.064 0.000 1.311 97 G CA -1.261 43.741 45.100 -0.164 0.000 1.030 97 G HN 0.329 nan 8.290 nan 0.000 0.509 98 P HA 0.207 nan 4.420 nan 0.000 0.272 98 P C 0.604 177.954 177.300 0.084 0.000 1.223 98 P CA -0.078 63.053 63.100 0.051 0.000 0.784 98 P CB 0.643 32.412 31.700 0.115 0.000 0.923 99 T N 1.092 115.679 114.554 0.055 0.000 3.400 99 T HA 0.052 4.402 4.350 0.001 0.000 0.254 99 T C 0.621 175.358 174.700 0.061 0.000 1.153 99 T CA 0.638 62.769 62.100 0.051 0.000 1.012 99 T CB -0.682 68.204 68.868 0.031 0.000 0.994 99 T HN 0.189 nan 8.240 nan 0.000 0.555 100 M N 2.978 122.608 119.600 0.049 0.000 2.201 100 M HA 0.172 4.653 4.480 0.001 0.000 0.345 100 M C 0.978 177.352 176.300 0.124 0.000 1.352 100 M CA -1.150 54.110 55.300 -0.067 0.000 1.218 100 M CB 0.632 33.091 32.600 -0.236 0.000 1.512 100 M HN 0.163 nan 8.290 nan 0.000 0.447 101 D N 2.412 122.843 120.400 0.053 0.000 2.162 101 D HA -0.021 4.619 4.640 0.001 0.000 0.203 101 D C 0.239 176.673 176.300 0.222 0.000 0.967 101 D CA 0.801 54.888 54.000 0.145 0.000 0.840 101 D CB 0.239 41.095 40.800 0.093 0.000 0.972 101 D HN 0.317 nan 8.370 nan 0.000 0.482 102 V N -0.123 119.892 119.914 0.168 0.000 2.588 102 V HA 0.450 4.570 4.120 0.001 0.000 0.304 102 V C -1.211 174.973 176.094 0.150 0.000 1.042 102 V CA -1.023 61.394 62.300 0.195 0.000 0.877 102 V CB 1.740 33.611 31.823 0.080 0.000 0.996 102 V HN 0.063 nan 8.190 nan 0.000 0.425 103 W N 1.445 122.740 121.300 -0.008 0.000 2.781 103 W HA 0.771 5.432 4.660 0.001 0.000 0.345 103 W C 0.579 177.127 176.519 0.047 0.000 1.085 103 W CA -0.573 56.768 57.345 -0.007 0.000 1.198 103 W CB 1.811 31.227 29.460 -0.072 0.000 1.423 103 W HN 0.803 nan 8.180 nan 0.000 0.532 104 G N 0.366 109.351 108.800 0.309 0.000 2.562 104 G HA2 0.287 4.247 3.960 0.001 0.000 0.275 104 G HA3 0.287 4.247 3.960 0.001 0.000 0.275 104 G C 0.601 175.725 174.900 0.374 0.000 1.196 104 G CA -0.458 44.797 45.100 0.258 0.000 0.908 104 G HN 0.653 nan 8.290 nan 0.000 0.524 105 Q N -0.276 119.685 119.800 0.268 0.000 2.226 105 Q HA 0.240 4.581 4.340 0.001 0.000 0.204 105 Q C 1.073 177.262 176.000 0.314 0.000 0.975 105 Q CA 0.754 56.716 55.803 0.265 0.000 0.866 105 Q CB -0.231 28.600 28.738 0.156 0.000 0.915 105 Q HN 1.549 nan 8.270 nan 0.000 0.440 106 G N 0.951 109.885 108.800 0.224 0.000 2.712 106 G HA2 -0.076 3.884 3.960 0.001 0.000 0.686 106 G HA3 -0.076 3.884 3.960 0.001 0.000 0.686 106 G C -1.295 173.572 174.900 -0.056 0.000 1.181 106 G CA -0.314 44.714 45.100 -0.120 0.000 0.762 106 G HN 0.262 nan 8.290 nan 0.000 0.641 107 I N 1.695 122.236 120.570 -0.047 0.000 2.436 107 I HA 0.550 4.721 4.170 0.001 0.000 0.289 107 I C 0.427 176.571 176.117 0.046 0.000 1.010 107 I CA -0.475 60.848 61.300 0.038 0.000 1.098 107 I CB 1.827 39.887 38.000 0.100 0.000 1.266 107 I HN 0.605 nan 8.210 nan 0.000 0.434 108 T N 6.860 121.438 114.554 0.040 0.000 2.723 108 T HA 0.380 4.731 4.350 0.001 0.000 0.297 108 T C -0.023 174.736 174.700 0.098 0.000 0.925 108 T CA -0.281 61.859 62.100 0.066 0.000 1.030 108 T CB 0.784 69.678 68.868 0.044 0.000 0.905 108 T HN 0.308 nan 8.240 nan 0.000 0.502 109 V N 4.272 124.282 119.914 0.159 0.000 2.459 109 V HA 0.475 4.595 4.120 0.001 0.000 0.295 109 V C 0.346 176.535 176.094 0.158 0.000 1.029 109 V CA -0.750 61.626 62.300 0.126 0.000 0.874 109 V CB 1.901 33.754 31.823 0.050 0.000 0.985 109 V HN 0.884 nan 8.190 nan 0.000 0.438 110 T N 6.133 120.775 114.554 0.146 0.000 2.792 110 T HA 0.650 5.001 4.350 0.001 0.000 0.280 110 T C -0.337 174.459 174.700 0.161 0.000 0.990 110 T CA -0.141 62.073 62.100 0.190 0.000 0.960 110 T CB 1.046 70.078 68.868 0.273 0.000 0.939 110 T HN 0.401 nan 8.240 nan 0.000 0.439 111 I N 2.972 123.612 120.570 0.116 0.000 2.354 111 I HA 0.556 4.727 4.170 0.001 0.000 0.286 111 I C 0.113 176.230 176.117 0.000 0.000 1.007 111 I CA -0.273 61.059 61.300 0.055 0.000 1.167 111 I CB 1.264 39.283 38.000 0.031 0.000 1.320 111 I HN 0.525 nan 8.210 nan 0.000 0.458 112 S N 2.822 118.496 115.700 -0.043 0.000 2.537 112 S HA 0.296 4.767 4.470 0.001 0.000 0.271 112 S C 0.592 175.049 174.600 -0.239 0.000 1.148 112 S CA -0.327 57.745 58.200 -0.214 0.000 0.868 112 S CB 1.651 64.583 63.200 -0.447 0.000 1.115 112 S HN 0.633 nan 8.310 nan 0.000 0.461 113 S N 1.838 117.387 115.700 -0.250 0.000 2.528 113 S HA 0.137 4.608 4.470 0.001 0.000 0.219 113 S C 0.990 175.452 174.600 -0.231 0.000 0.985 113 S CA 0.472 58.559 58.200 -0.188 0.000 0.914 113 S CB -0.251 62.867 63.200 -0.137 0.000 0.776 113 S HN 0.763 nan 8.310 nan 0.000 0.526 114 T N 2.926 117.234 114.554 -0.411 0.000 2.868 114 T HA 0.474 4.824 4.350 0.001 0.000 0.292 114 T C 0.341 174.867 174.700 -0.291 0.000 1.028 114 T CA -0.149 61.719 62.100 -0.387 0.000 1.059 114 T CB 0.743 69.338 68.868 -0.454 0.000 0.991 114 T HN 0.558 nan 8.240 nan 0.000 0.531 115 S N 2.155 117.824 115.700 -0.051 0.000 2.738 115 S HA 0.455 4.926 4.470 0.001 0.000 0.284 115 S C -0.021 174.760 174.600 0.302 0.000 1.146 115 S CA -0.888 57.392 58.200 0.132 0.000 0.997 115 S CB 0.414 63.663 63.200 0.082 0.000 1.081 115 S HN 0.726 nan 8.310 nan 0.000 0.553 116 T N 2.311 117.044 114.554 0.298 0.000 2.831 116 T HA 0.206 4.557 4.350 0.001 0.000 0.291 116 T C -0.083 174.773 174.700 0.260 0.000 0.981 116 T CA 0.396 62.679 62.100 0.304 0.000 1.174 116 T CB -0.414 68.568 68.868 0.189 0.000 0.929 116 T HN 0.473 nan 8.240 nan 0.000 0.532 117 K N 1.998 122.591 120.400 0.322 0.000 2.501 117 K HA 0.496 4.817 4.320 0.001 0.000 0.252 117 K C 0.013 176.730 176.600 0.195 0.000 0.934 117 K CA -0.640 55.781 56.287 0.223 0.000 0.797 117 K CB 2.177 34.782 32.500 0.175 0.000 1.270 117 K HN 0.733 nan 8.250 nan 0.000 0.431 118 G N 3.383 112.265 108.800 0.136 0.000 2.507 118 G HA2 0.378 4.339 3.960 0.001 0.000 0.271 118 G HA3 0.378 4.339 3.960 0.001 0.000 0.271 118 G C -2.446 172.443 174.900 -0.019 0.000 1.189 118 G CA -0.885 44.251 45.100 0.060 0.000 0.859 118 G HN 0.354 nan 8.290 nan 0.000 0.542 119 P HA 0.273 nan 4.420 nan 0.000 0.279 119 P C -0.595 176.624 177.300 -0.135 0.000 1.252 119 P CA -0.431 62.624 63.100 -0.076 0.000 0.811 119 P CB 1.638 33.227 31.700 -0.185 0.000 1.035 120 S N 0.572 116.154 115.700 -0.197 0.000 2.433 120 S HA 0.331 4.802 4.470 0.001 0.000 0.310 120 S C -0.065 174.082 174.600 -0.754 0.000 1.097 120 S CA -0.581 57.347 58.200 -0.455 0.000 1.103 120 S CB 0.481 63.431 63.200 -0.416 0.000 0.992 120 S HN 0.170 nan 8.310 nan 0.000 0.469 121 V N 5.268 124.784 119.914 -0.662 0.000 2.383 121 V HA 0.482 4.603 4.120 0.001 0.000 0.275 121 V C -0.636 175.137 176.094 -0.536 0.000 1.036 121 V CA -0.384 61.620 62.300 -0.493 0.000 0.889 121 V CB 0.009 31.681 31.823 -0.252 0.000 0.985 121 V HN 0.754 nan 8.190 nan 0.000 0.459 122 F N 6.026 125.994 119.950 0.031 0.000 2.522 122 F HA 0.606 5.134 4.527 0.001 0.000 0.324 122 F C -2.070 173.762 175.800 0.054 0.000 1.077 122 F CA -2.637 55.386 58.000 0.039 0.000 0.944 122 F CB 2.444 41.469 39.000 0.041 0.000 1.175 122 F HN 0.305 nan 8.300 nan 0.000 0.468 123 P HA 0.256 nan 4.420 nan 0.000 0.278 123 P C -1.125 176.281 177.300 0.176 0.000 1.238 123 P CA -0.259 62.955 63.100 0.190 0.000 0.794 123 P CB 1.693 33.487 31.700 0.156 0.000 0.955 124 L N 1.990 123.317 121.223 0.174 0.000 2.337 124 L HA 0.555 4.895 4.340 0.001 0.000 0.269 124 L C 0.235 177.173 176.870 0.113 0.000 1.018 124 L CA -0.662 54.260 54.840 0.137 0.000 0.876 124 L CB 1.232 43.380 42.059 0.149 0.000 1.236 124 L HN 0.381 nan 8.230 nan 0.000 0.436 125 A N 4.644 127.515 122.820 0.085 0.000 2.318 125 A HA 0.766 5.086 4.320 0.001 0.000 0.324 125 A C -1.446 176.162 177.584 0.040 0.000 1.170 125 A CA -1.069 51.007 52.037 0.065 0.000 0.810 125 A CB 0.776 19.817 19.000 0.069 0.000 1.198 125 A HN 0.555 nan 8.150 nan 0.000 0.484 126 P HA 0.227 nan 4.420 nan 0.000 0.197 126 P C 0.659 177.968 177.300 0.014 0.000 1.076 126 P CA 1.623 64.730 63.100 0.013 0.000 0.876 126 P CB 0.207 31.906 31.700 -0.001 0.000 0.705 135 T N -0.249 114.295 114.554 -0.017 0.000 2.922 135 T HA 0.918 5.269 4.350 0.001 0.000 0.285 135 T C 0.397 175.074 174.700 -0.038 0.000 1.005 135 T CA 0.072 62.154 62.100 -0.030 0.000 1.061 135 T CB 1.431 70.279 68.868 -0.033 0.000 1.007 135 T HN 1.354 nan 8.240 nan 0.000 0.502 136 A N 0.764 123.548 122.820 -0.060 0.000 2.312 136 A HA 0.870 5.191 4.320 0.001 0.000 0.326 136 A C 0.205 177.720 177.584 -0.114 0.000 1.172 136 A CA -0.137 51.857 52.037 -0.072 0.000 0.821 136 A CB 0.511 19.468 19.000 -0.071 0.000 1.166 136 A HN 1.650 nan 8.150 nan 0.000 0.493 137 A N 1.639 124.402 122.820 -0.096 0.000 2.374 137 A HA 0.839 5.159 4.320 0.001 0.000 0.317 137 A C -0.567 176.949 177.584 -0.113 0.000 1.094 137 A CA -0.512 51.456 52.037 -0.114 0.000 0.765 137 A CB 0.794 19.765 19.000 -0.048 0.000 1.268 137 A HN 1.850 nan 8.150 nan 0.000 0.438 138 L N -0.701 120.424 121.223 -0.164 0.000 2.540 138 L HA 1.043 5.383 4.340 0.001 0.000 0.256 138 L C -0.187 176.652 176.870 -0.050 0.000 1.001 138 L CA -0.539 54.244 54.840 -0.095 0.000 0.843 138 L CB 1.657 43.635 42.059 -0.135 0.000 1.436 138 L HN 1.202 nan 8.230 nan 0.000 0.410 139 G N -0.443 108.464 108.800 0.178 0.000 2.570 139 G HA2 0.599 4.560 3.960 0.001 0.000 0.310 139 G HA3 0.599 4.560 3.960 0.001 0.000 0.310 139 G C -2.048 173.136 174.900 0.473 0.000 1.266 139 G CA -0.491 44.864 45.100 0.426 0.000 0.825 139 G HN 0.782 nan 8.290 nan 0.000 0.483 140 c N -0.549 118.298 118.600 0.412 0.000 2.535 140 c HA 0.675 5.246 4.570 0.001 0.000 0.319 140 c C -0.698 173.505 174.090 0.188 0.000 1.171 140 c CA -0.523 55.933 56.329 0.212 0.000 1.394 140 c CB 0.774 43.300 42.510 0.027 0.000 1.990 140 c HN 0.754 nan 8.230 nan 0.000 0.466 141 L N 4.597 125.922 121.223 0.169 0.000 2.277 141 L HA 0.607 4.947 4.340 0.001 0.000 0.284 141 L C -0.464 176.471 176.870 0.109 0.000 1.028 141 L CA 0.191 55.140 54.840 0.182 0.000 0.835 141 L CB 0.999 43.208 42.059 0.251 0.000 1.215 141 L HN 0.536 nan 8.230 nan 0.000 0.425 142 V N 5.668 125.640 119.914 0.097 0.000 2.284 142 V HA 0.331 4.452 4.120 0.001 0.000 0.260 142 V C 0.364 176.565 176.094 0.179 0.000 1.084 142 V CA -0.506 61.816 62.300 0.036 0.000 0.894 142 V CB 0.078 31.886 31.823 -0.025 0.000 1.119 142 V HN 0.685 nan 8.190 nan 0.000 0.484 143 K N 2.676 123.153 120.400 0.128 0.000 2.123 143 K HA 0.375 4.696 4.320 0.001 0.000 0.259 143 K C -0.563 176.150 176.600 0.187 0.000 0.960 143 K CA -0.583 55.825 56.287 0.202 0.000 0.872 143 K CB 0.891 33.553 32.500 0.269 0.000 1.079 143 K HN 0.615 nan 8.250 nan 0.000 0.440 144 D N 2.159 122.659 120.400 0.166 0.000 3.133 144 D HA -0.224 4.417 4.640 0.001 0.000 0.239 144 D C -1.260 175.126 176.300 0.144 0.000 1.136 144 D CA 1.237 55.301 54.000 0.106 0.000 0.898 144 D CB -1.265 39.594 40.800 0.097 0.000 0.959 144 D HN 0.495 nan 8.370 nan 0.000 0.415 145 Y N -1.349 118.983 120.300 0.053 0.000 2.605 145 Y HA 0.824 5.374 4.550 0.001 0.000 0.343 145 Y C -1.265 174.776 175.900 0.236 0.000 1.036 145 Y CA -1.824 56.259 58.100 -0.028 0.000 1.065 145 Y CB 1.609 39.848 38.460 -0.368 0.000 1.288 145 Y HN 0.003 nan 8.280 nan 0.000 0.481 146 F N 3.223 123.273 119.950 0.166 0.000 2.639 146 F HA 0.614 5.142 4.527 0.001 0.000 0.320 146 F C -2.992 173.063 175.800 0.425 0.000 1.128 146 F CA -1.669 56.496 58.000 0.275 0.000 1.037 146 F CB 2.459 41.539 39.000 0.133 0.000 1.288 146 F HN 0.460 nan 8.300 nan 0.000 0.463 147 P HA 0.279 nan 4.420 nan 0.000 0.325 147 P C -1.074 176.199 177.300 -0.046 0.000 1.298 147 P CA -0.326 62.366 63.100 -0.680 0.000 0.771 147 P CB 1.320 32.503 31.700 -0.862 0.000 1.389 148 E N 0.285 120.315 120.200 -0.283 0.000 2.373 148 E HA 0.272 4.623 4.350 0.001 0.000 0.263 148 E C -1.690 174.853 176.600 -0.095 0.000 1.073 148 E CA -0.972 55.305 56.400 -0.205 0.000 0.894 148 E CB -0.068 29.373 29.700 -0.433 0.000 1.008 148 E HN 0.415 nan 8.360 nan 0.000 0.420 149 P HA 0.404 nan 4.420 nan 0.000 0.292 149 P C -1.095 176.215 177.300 0.016 0.000 1.304 149 P CA -0.643 62.446 63.100 -0.019 0.000 0.848 149 P CB 1.537 33.206 31.700 -0.051 0.000 1.260 150 V N -0.258 119.623 119.914 -0.054 0.000 2.841 150 V HA 0.567 4.688 4.120 0.001 0.000 0.310 150 V C -0.783 175.245 176.094 -0.110 0.000 1.090 150 V CA -0.411 61.797 62.300 -0.154 0.000 0.930 150 V CB 2.142 33.664 31.823 -0.501 0.000 1.014 150 V HN 0.900 nan 8.190 nan 0.000 0.425 151 T N 3.169 117.659 114.554 -0.106 0.000 2.779 151 T HA 0.800 5.151 4.350 0.001 0.000 0.280 151 T C -0.908 173.732 174.700 -0.100 0.000 0.987 151 T CA -0.641 61.410 62.100 -0.081 0.000 0.966 151 T CB 1.380 70.207 68.868 -0.069 0.000 0.933 151 T HN 0.596 nan 8.240 nan 0.000 0.442 152 V N 3.453 123.318 119.914 -0.081 0.000 2.531 152 V HA 0.754 4.875 4.120 0.001 0.000 0.301 152 V C 0.124 176.164 176.094 -0.091 0.000 1.034 152 V CA -0.758 61.470 62.300 -0.120 0.000 0.865 152 V CB 1.482 33.246 31.823 -0.098 0.000 0.995 152 V HN 1.243 nan 8.190 nan 0.000 0.424 153 S N 2.837 118.439 115.700 -0.162 0.000 2.671 153 S HA 0.833 5.303 4.470 0.001 0.000 0.299 153 S C -1.662 172.800 174.600 -0.229 0.000 1.116 153 S CA -0.800 57.355 58.200 -0.074 0.000 0.912 153 S CB 1.940 65.120 63.200 -0.033 0.000 1.130 153 S HN 0.514 nan 8.310 nan 0.000 0.501 154 W N 0.829 122.135 121.300 0.010 0.000 2.656 154 W HA 0.543 5.203 4.660 0.001 0.000 0.327 154 W C -0.203 176.335 176.519 0.032 0.000 1.041 154 W CA -0.216 57.150 57.345 0.035 0.000 1.229 154 W CB 0.923 30.416 29.460 0.054 0.000 1.397 154 W HN 0.839 nan 8.180 nan 0.000 0.479 155 N N 1.949 120.781 118.700 0.219 0.000 2.725 155 N HA -0.240 4.500 4.740 0.001 0.000 0.251 155 N C 0.254 175.799 175.510 0.059 0.000 1.031 155 N CA 1.618 54.743 53.050 0.125 0.000 0.720 155 N CB -1.707 36.863 38.487 0.139 0.000 0.930 155 N HN 0.546 nan 8.380 nan 0.000 0.543 156 S N -3.193 112.518 115.700 0.020 0.000 3.445 156 S HA -0.176 4.295 4.470 0.001 0.000 0.319 156 S C 1.372 175.979 174.600 0.012 0.000 1.209 156 S CA 1.932 60.131 58.200 -0.002 0.000 0.934 156 S CB -1.481 61.714 63.200 -0.008 0.000 0.999 156 S HN 1.698 nan 8.310 nan 0.000 0.582 157 G N -0.615 108.208 108.800 0.038 0.000 2.201 157 G HA2 -0.011 3.949 3.960 0.001 0.000 0.212 157 G HA3 -0.011 3.949 3.960 0.001 0.000 0.212 157 G C 0.753 175.685 174.900 0.052 0.000 0.994 157 G CA 0.788 45.913 45.100 0.042 0.000 0.644 157 G HN 1.601 nan 8.290 nan 0.000 0.508 158 A N -0.448 122.407 122.820 0.058 0.000 2.119 158 A HA 0.575 4.896 4.320 0.001 0.000 0.217 158 A C 1.132 178.757 177.584 0.068 0.000 1.153 158 A CA 1.092 53.159 52.037 0.050 0.000 0.692 158 A CB 0.077 19.099 19.000 0.037 0.000 0.799 158 A HN 0.836 nan 8.150 nan 0.000 0.458 159 L N 0.860 122.151 121.223 0.114 0.000 2.298 159 L HA 0.336 4.677 4.340 0.001 0.000 0.284 159 L C 0.956 177.887 176.870 0.101 0.000 1.013 159 L CA 0.350 55.262 54.840 0.120 0.000 0.824 159 L CB 1.823 44.002 42.059 0.200 0.000 1.221 159 L HN 0.452 nan 8.230 nan 0.000 0.418 160 T N -1.656 112.918 114.554 0.034 0.000 3.010 160 T HA 0.048 4.398 4.350 0.001 0.000 0.252 160 T C 0.851 175.513 174.700 -0.062 0.000 0.963 160 T CA -0.079 62.022 62.100 0.001 0.000 0.952 160 T CB 0.279 69.150 68.868 0.004 0.000 1.182 160 T HN 0.372 nan 8.240 nan 0.000 0.495 161 S N 1.039 116.702 115.700 -0.062 0.000 2.488 161 S HA 0.465 4.935 4.470 0.001 0.000 0.278 161 S C 1.522 176.029 174.600 -0.156 0.000 1.259 161 S CA 0.667 58.811 58.200 -0.092 0.000 1.061 161 S CB -0.457 62.710 63.200 -0.055 0.000 0.910 161 S HN 1.370 nan 8.310 nan 0.000 0.491 162 G N 3.160 111.829 108.800 -0.218 0.000 2.157 162 G HA2 -0.217 3.743 3.960 0.001 0.000 0.248 162 G HA3 -0.217 3.743 3.960 0.001 0.000 0.248 162 G C 0.055 174.677 174.900 -0.464 0.000 0.979 162 G CA 0.074 44.994 45.100 -0.299 0.000 0.650 162 G HN 0.917 nan 8.290 nan 0.000 0.529 163 V N 0.888 120.536 119.914 -0.445 0.000 2.488 163 V HA 0.513 4.633 4.120 0.001 0.000 0.277 163 V C 0.278 176.056 176.094 -0.527 0.000 1.046 163 V CA -0.171 61.882 62.300 -0.412 0.000 0.986 163 V CB 1.106 32.818 31.823 -0.186 0.000 0.989 163 V HN 0.413 nan 8.190 nan 0.000 0.475 164 H N 1.706 120.675 119.070 -0.168 0.000 2.860 164 H HA 0.386 4.942 4.556 0.001 0.000 0.312 164 H C -0.311 174.779 175.328 -0.397 0.000 0.995 164 H CA -0.414 55.428 56.048 -0.343 0.000 1.311 164 H CB 1.310 30.784 29.762 -0.479 0.000 1.478 164 H HN 0.597 nan 8.280 nan 0.000 0.508 165 T N 4.729 119.179 114.554 -0.174 0.000 2.753 165 T HA 0.202 4.553 4.350 0.001 0.000 0.297 165 T C -0.076 174.522 174.700 -0.170 0.000 0.981 165 T CA -0.523 61.545 62.100 -0.054 0.000 0.956 165 T CB -0.164 68.734 68.868 0.050 0.000 0.936 165 T HN 0.242 nan 8.240 nan 0.000 0.463 166 F N 5.151 125.179 119.950 0.131 0.000 2.418 166 F HA 0.328 4.856 4.527 0.001 0.000 0.341 166 F C -1.264 174.594 175.800 0.096 0.000 1.120 166 F CA -2.166 55.895 58.000 0.102 0.000 1.232 166 F CB 0.233 39.290 39.000 0.096 0.000 1.175 166 F HN 0.334 nan 8.300 nan 0.000 0.569 167 P HA 0.170 nan 4.420 nan 0.000 0.271 167 P C -0.892 176.532 177.300 0.207 0.000 1.216 167 P CA -0.347 62.860 63.100 0.179 0.000 0.776 167 P CB 0.783 32.568 31.700 0.142 0.000 0.881 168 A N 3.126 126.057 122.820 0.185 0.000 2.445 168 A HA 0.388 4.709 4.320 0.001 0.000 0.242 168 A C 0.453 178.184 177.584 0.245 0.000 1.075 168 A CA -0.317 51.855 52.037 0.225 0.000 0.777 168 A CB -0.113 19.008 19.000 0.201 0.000 1.013 168 A HN 0.471 nan 8.150 nan 0.000 0.493 169 V N 1.138 121.193 119.914 0.235 0.000 2.513 169 V HA 0.569 4.690 4.120 0.001 0.000 0.299 169 V C 0.050 176.238 176.094 0.156 0.000 1.035 169 V CA -0.952 61.454 62.300 0.176 0.000 0.889 169 V CB 1.355 33.237 31.823 0.098 0.000 0.988 169 V HN 0.795 nan 8.190 nan 0.000 0.440 170 L N 4.167 125.423 121.223 0.054 0.000 2.283 170 L HA 0.393 4.734 4.340 0.001 0.000 0.287 170 L C 0.508 177.296 176.870 -0.137 0.000 1.073 170 L CA -0.008 54.700 54.840 -0.219 0.000 0.822 170 L CB 1.086 42.993 42.059 -0.253 0.000 1.186 170 L HN 0.892 nan 8.230 nan 0.000 0.436 171 Q N 1.416 121.125 119.800 -0.152 0.000 2.396 171 Q HA 0.057 4.398 4.340 0.001 0.000 0.221 171 Q C 1.338 177.272 176.000 -0.110 0.000 1.025 171 Q CA 0.100 55.846 55.803 -0.094 0.000 0.946 171 Q CB 0.910 29.605 28.738 -0.072 0.000 1.224 171 Q HN 0.779 nan 8.270 nan 0.000 0.539 172 S N -0.640 115.014 115.700 -0.075 0.000 2.469 172 S HA -0.166 4.305 4.470 0.001 0.000 0.238 172 S C 1.664 176.210 174.600 -0.090 0.000 0.998 172 S CA 1.217 59.373 58.200 -0.073 0.000 0.957 172 S CB -0.287 62.884 63.200 -0.049 0.000 0.764 172 S HN 0.652 nan 8.310 nan 0.000 0.514 173 S N 0.342 115.983 115.700 -0.099 0.000 2.562 173 S HA 0.446 4.917 4.470 0.001 0.000 0.221 173 S C 1.629 176.127 174.600 -0.170 0.000 0.975 173 S CA 0.394 58.528 58.200 -0.109 0.000 0.918 173 S CB -0.472 62.679 63.200 -0.082 0.000 0.772 173 S HN 1.370 nan 8.310 nan 0.000 0.531 174 G N 0.533 109.205 108.800 -0.214 0.000 2.175 174 G HA2 -0.196 3.765 3.960 0.001 0.000 0.244 174 G HA3 -0.196 3.765 3.960 0.001 0.000 0.244 174 G C -0.153 174.504 174.900 -0.406 0.000 0.982 174 G CA 0.181 45.084 45.100 -0.329 0.000 0.641 174 G HN 0.517 nan 8.290 nan 0.000 0.527 175 L N -0.122 120.938 121.223 -0.271 0.000 2.334 175 L HA 0.705 5.046 4.340 0.001 0.000 0.272 175 L C 0.528 177.244 176.870 -0.256 0.000 1.020 175 L CA -1.541 53.192 54.840 -0.178 0.000 0.812 175 L CB 0.999 43.010 42.059 -0.080 0.000 1.264 175 L HN 0.078 nan 8.230 nan 0.000 0.439 176 Y N 0.346 120.473 120.300 -0.288 0.000 2.326 176 Y HA 0.475 5.025 4.550 0.001 0.000 0.324 176 Y C 0.542 176.198 175.900 -0.407 0.000 1.291 176 Y CA 0.006 57.831 58.100 -0.457 0.000 1.348 176 Y CB 1.723 39.678 38.460 -0.842 0.000 1.294 176 Y HN 0.455 nan 8.280 nan 0.000 0.525 177 S N 2.931 118.672 115.700 0.068 0.000 2.543 177 S HA 0.758 5.228 4.470 0.001 0.000 0.273 177 S C -2.072 172.676 174.600 0.247 0.000 1.152 177 S CA -0.753 57.562 58.200 0.192 0.000 0.910 177 S CB 0.483 63.760 63.200 0.129 0.000 1.105 177 S HN 0.611 nan 8.310 nan 0.000 0.465 178 L N 1.474 122.873 121.223 0.294 0.000 2.568 178 L HA 0.944 5.285 4.340 0.001 0.000 0.257 178 L C -0.746 176.266 176.870 0.236 0.000 1.024 178 L CA -0.669 54.327 54.840 0.260 0.000 0.854 178 L CB 0.841 43.074 42.059 0.290 0.000 1.460 178 L HN 0.756 nan 8.230 nan 0.000 0.409 179 S N 0.020 115.881 115.700 0.268 0.000 2.568 179 S HA 0.825 5.295 4.470 0.001 0.000 0.302 179 S C -0.383 174.490 174.600 0.455 0.000 1.082 179 S CA -0.565 57.811 58.200 0.294 0.000 1.009 179 S CB 1.791 65.105 63.200 0.191 0.000 1.069 179 S HN 1.020 nan 8.310 nan 0.000 0.500 180 S N 1.146 117.095 115.700 0.414 0.000 2.733 180 S HA 0.649 5.120 4.470 0.001 0.000 0.294 180 S C -0.512 174.410 174.600 0.537 0.000 1.149 180 S CA -0.476 57.997 58.200 0.456 0.000 1.034 180 S CB 0.270 63.702 63.200 0.387 0.000 1.015 180 S HN 1.473 nan 8.310 nan 0.000 0.486 181 V N 2.506 122.655 119.914 0.392 0.000 3.166 181 V HA 1.021 5.142 4.120 0.001 0.000 0.317 181 V C -0.607 175.370 176.094 -0.196 0.000 1.136 181 V CA -0.709 61.691 62.300 0.167 0.000 1.035 181 V CB 1.619 33.586 31.823 0.240 0.000 1.110 181 V HN 0.804 nan 8.190 nan 0.000 0.450 182 V N 1.455 121.120 119.914 -0.415 0.000 2.852 182 V HA 0.697 4.818 4.120 0.001 0.000 0.300 182 V C -0.317 175.531 176.094 -0.410 0.000 1.205 182 V CA 0.560 62.525 62.300 -0.558 0.000 0.940 182 V CB 2.341 33.557 31.823 -1.012 0.000 1.047 182 V HN 1.532 nan 8.190 nan 0.000 0.429 183 T N 4.212 118.594 114.554 -0.287 0.000 2.795 183 T HA 0.821 5.172 4.350 0.001 0.000 0.282 183 T C -0.328 174.239 174.700 -0.223 0.000 0.980 183 T CA -0.173 61.803 62.100 -0.207 0.000 1.012 183 T CB 1.288 70.096 68.868 -0.100 0.000 0.936 183 T HN 1.568 nan 8.240 nan 0.000 0.457 184 V N -0.276 119.504 119.914 -0.223 0.000 3.141 184 V HA 0.808 4.929 4.120 0.001 0.000 0.312 184 V C -3.132 172.910 176.094 -0.086 0.000 1.157 184 V CA -3.306 58.894 62.300 -0.166 0.000 1.041 184 V CB 1.289 32.952 31.823 -0.267 0.000 1.071 184 V HN 0.614 nan 8.190 nan 0.000 0.441 185 P HA 0.201 nan 4.420 nan 0.000 0.271 185 P C 0.960 178.258 177.300 -0.003 0.000 1.220 185 P CA 0.379 63.473 63.100 -0.010 0.000 0.768 185 P CB 1.179 32.885 31.700 0.010 0.000 0.848 186 S N 2.536 118.231 115.700 -0.008 0.000 2.420 186 S HA -0.170 4.301 4.470 0.001 0.000 0.237 186 S C 1.781 176.393 174.600 0.019 0.000 1.023 186 S CA 2.076 60.275 58.200 -0.001 0.000 0.991 186 S CB -0.646 62.552 63.200 -0.003 0.000 0.792 186 S HN 0.587 nan 8.310 nan 0.000 0.488 187 S N 0.112 115.825 115.700 0.023 0.000 2.406 187 S HA 0.116 4.586 4.470 0.001 0.000 0.228 187 S C 1.169 175.798 174.600 0.048 0.000 1.020 187 S CA 0.299 58.517 58.200 0.029 0.000 0.965 187 S CB -0.399 62.814 63.200 0.022 0.000 0.798 187 S HN 0.393 nan 8.310 nan 0.000 0.488 192 Q N 3.098 122.834 119.800 -0.106 0.000 2.205 192 Q HA 0.647 4.988 4.340 0.001 0.000 0.249 192 Q C -0.368 175.339 176.000 -0.488 0.000 0.948 192 Q CA 0.032 55.656 55.803 -0.299 0.000 0.895 192 Q CB 1.654 30.164 28.738 -0.381 0.000 1.249 192 Q HN 0.580 nan 8.270 nan 0.000 0.458 193 T N 0.187 114.464 114.554 -0.463 0.000 2.837 193 T HA 0.564 4.915 4.350 0.001 0.000 0.285 193 T C -0.875 173.529 174.700 -0.495 0.000 0.984 193 T CA -0.433 61.468 62.100 -0.332 0.000 1.049 193 T CB 0.370 69.160 68.868 -0.130 0.000 0.947 193 T HN 0.443 nan 8.240 nan 0.000 0.472 194 Y N 1.162 121.543 120.300 0.134 0.000 2.328 194 Y HA 0.548 5.098 4.550 0.001 0.000 0.333 194 Y C 0.700 176.781 175.900 0.302 0.000 0.958 194 Y CA -0.884 57.368 58.100 0.254 0.000 1.167 194 Y CB 2.141 40.744 38.460 0.239 0.000 1.151 194 Y HN 0.860 nan 8.280 nan 0.000 0.470 195 T N 3.392 118.171 114.554 0.375 0.000 2.841 195 T HA 0.482 4.833 4.350 0.001 0.000 0.285 195 T C -0.595 173.989 174.700 -0.194 0.000 0.991 195 T CA -0.701 61.460 62.100 0.103 0.000 0.966 195 T CB -0.066 68.819 68.868 0.028 0.000 0.962 195 T HN 0.825 nan 8.240 nan 0.000 0.438 196 c N 4.511 122.756 118.600 -0.591 0.000 2.369 196 c HA 0.723 5.293 4.570 0.001 0.000 0.358 196 c C 0.065 173.852 174.090 -0.506 0.000 1.274 196 c CA -1.023 54.686 56.329 -1.034 0.000 1.935 196 c CB -1.295 40.437 42.510 -1.296 0.000 2.431 196 c HN 0.919 nan 8.230 nan 0.000 0.545 197 N N 2.249 120.691 118.700 -0.430 0.000 2.501 197 N HA 0.535 5.276 4.740 0.001 0.000 0.245 197 N C -0.886 174.485 175.510 -0.231 0.000 0.974 197 N CA -0.441 52.460 53.050 -0.248 0.000 0.941 197 N CB 1.573 39.960 38.487 -0.166 0.000 1.122 197 N HN 0.643 nan 8.380 nan 0.000 0.507 198 V N 2.100 121.893 119.914 -0.202 0.000 2.427 198 V HA 0.415 4.536 4.120 0.001 0.000 0.286 198 V C -0.082 175.931 176.094 -0.135 0.000 1.034 198 V CA -0.793 61.398 62.300 -0.181 0.000 0.893 198 V CB 1.343 33.050 31.823 -0.194 0.000 0.982 198 V HN 0.780 nan 8.190 nan 0.000 0.452 199 N N 2.223 120.850 118.700 -0.122 0.000 2.533 199 N HA 0.258 4.999 4.740 0.001 0.000 0.289 199 N C -1.267 174.203 175.510 -0.067 0.000 1.103 199 N CA -0.544 52.454 53.050 -0.086 0.000 0.877 199 N CB 1.073 39.511 38.487 -0.081 0.000 1.419 199 N HN 0.934 nan 8.380 nan 0.000 0.517 200 H N 4.389 123.361 119.070 -0.163 0.000 2.691 200 H HA 0.199 4.755 4.556 0.001 0.000 0.281 200 H C 0.336 175.607 175.328 -0.096 0.000 1.121 200 H CA -0.275 55.672 56.048 -0.167 0.000 1.254 200 H CB 0.944 30.590 29.762 -0.193 0.000 1.390 200 H HN 0.614 nan 8.280 nan 0.000 0.491 201 K N 3.383 123.611 120.400 -0.287 0.000 2.103 201 K HA -0.089 4.231 4.320 0.001 0.000 0.207 201 K C -0.918 175.502 176.600 -0.299 0.000 1.048 201 K CA 1.315 57.457 56.287 -0.242 0.000 0.930 201 K CB -0.490 31.910 32.500 -0.167 0.000 0.716 201 K HN 0.486 nan 8.250 nan 0.000 0.444 202 P HA -0.129 nan 4.420 nan 0.000 0.220 202 P C 0.971 178.167 177.300 -0.174 0.000 1.148 202 P CA 1.374 64.276 63.100 -0.329 0.000 0.803 202 P CB 0.160 31.638 31.700 -0.370 0.000 0.782 203 S N -3.169 112.438 115.700 -0.155 0.000 2.559 203 S HA 0.114 4.585 4.470 0.001 0.000 0.226 203 S C 0.392 175.012 174.600 0.032 0.000 1.000 203 S CA -0.439 57.792 58.200 0.052 0.000 0.948 203 S CB -0.879 62.469 63.200 0.247 0.000 0.870 203 S HN 0.033 nan 8.310 nan 0.000 0.497 204 N N 1.399 120.085 118.700 -0.024 0.000 2.727 204 N HA -0.110 4.631 4.740 0.001 0.000 0.251 204 N C -1.215 174.297 175.510 0.004 0.000 1.040 204 N CA 1.160 54.198 53.050 -0.020 0.000 0.712 204 N CB -1.862 36.615 38.487 -0.016 0.000 0.912 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.216 115.784 114.554 0.023 0.000 2.893 205 T HA 0.301 4.651 4.350 0.001 0.000 0.324 205 T C 0.295 174.987 174.700 -0.015 0.000 1.082 205 T CA -0.552 61.559 62.100 0.020 0.000 0.983 205 T CB 1.402 70.303 68.868 0.055 0.000 1.005 205 T HN 0.050 nan 8.240 nan 0.000 0.475 206 K N 2.431 122.811 120.400 -0.034 0.000 2.235 206 K HA 0.712 5.033 4.320 0.001 0.000 0.266 206 K C -0.945 175.616 176.600 -0.063 0.000 0.980 206 K CA -0.788 55.467 56.287 -0.054 0.000 0.849 206 K CB 2.029 34.499 32.500 -0.050 0.000 1.098 206 K HN 0.262 nan 8.250 nan 0.000 0.445 207 V N 2.627 122.489 119.914 -0.087 0.000 2.709 207 V HA 0.257 4.377 4.120 0.001 0.000 0.308 207 V C -1.116 174.910 176.094 -0.113 0.000 1.062 207 V CA -0.977 61.266 62.300 -0.095 0.000 0.901 207 V CB 2.153 33.908 31.823 -0.114 0.000 1.003 207 V HN 0.717 nan 8.190 nan 0.000 0.425 208 D N 3.636 123.978 120.400 -0.096 0.000 2.425 208 D HA 0.385 5.025 4.640 0.001 0.000 0.240 208 D C -0.505 175.743 176.300 -0.086 0.000 1.080 208 D CA -0.317 53.621 54.000 -0.104 0.000 0.836 208 D CB 2.295 43.049 40.800 -0.075 0.000 1.125 208 D HN 0.490 nan 8.370 nan 0.000 0.525 209 K N 2.299 122.634 120.400 -0.109 0.000 2.450 209 K HA 0.345 4.666 4.320 0.001 0.000 0.257 209 K C -0.418 176.167 176.600 -0.024 0.000 0.953 209 K CA -0.837 55.414 56.287 -0.060 0.000 0.844 209 K CB 1.676 34.140 32.500 -0.060 0.000 1.103 209 K HN 0.172 nan 8.250 nan 0.000 0.429 210 R N 3.438 123.952 120.500 0.023 0.000 2.267 210 R HA 0.215 4.556 4.340 0.001 0.000 0.319 210 R C -1.176 175.196 176.300 0.119 0.000 1.067 210 R CA -0.372 55.774 56.100 0.076 0.000 0.936 210 R CB 0.729 31.065 30.300 0.060 0.000 1.006 210 R HN 0.321 nan 8.270 nan 0.000 0.452 211 V N 5.936 125.971 119.914 0.202 0.000 2.370 211 V HA 0.305 4.425 4.120 0.001 0.000 0.283 211 V C -0.236 175.998 176.094 0.232 0.000 1.023 211 V CA -0.554 61.880 62.300 0.223 0.000 0.857 211 V CB 1.080 33.091 31.823 0.313 0.000 0.985 211 V HN 0.933 nan 8.190 nan 0.000 0.443 212 E N 4.782 125.082 120.200 0.166 0.000 2.336 212 E HA 0.703 5.053 4.350 0.001 0.000 0.267 212 E C -2.998 173.670 176.600 0.112 0.000 0.906 212 E CA -2.447 54.044 56.400 0.151 0.000 0.781 212 E CB 1.675 31.444 29.700 0.115 0.000 1.261 212 E HN 0.353 nan 8.360 nan 0.000 0.436 213 P HA -0.031 nan 4.420 nan 0.000 0.266 213 P C -0.665 176.669 177.300 0.057 0.000 1.193 213 P CA -0.069 63.071 63.100 0.066 0.000 0.770 213 P CB 0.415 32.149 31.700 0.058 0.000 0.836 214 K N 0.549 120.976 120.400 0.046 0.000 2.229 214 K HA 0.252 4.572 4.320 0.001 0.000 0.250 214 K C -0.408 176.212 176.600 0.034 0.000 1.016 214 K CA -0.298 56.013 56.287 0.039 0.000 0.866 214 K CB -0.206 32.313 32.500 0.032 0.000 1.028 214 K HN 0.334 nan 8.250 nan 0.000 0.514 215 S N -0.777 114.941 115.700 0.030 0.000 3.644 215 S HA -0.174 4.297 4.470 0.001 0.000 0.584 215 S C -0.124 174.493 174.600 0.027 0.000 0.658 215 S CA 0.218 58.433 58.200 0.025 0.000 1.414 215 S CB -2.175 61.038 63.200 0.022 0.000 0.901 215 S HN 1.228 nan 8.310 nan 0.000 0.867 216 C N 0.000 119.316 119.300 0.027 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 0.028 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