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 1sk6_1_D DATA FIRST_RESID 5 DATA SEQUENCE TEEQIAEFKE AFSLFDKDGD GTITTKELGT VMRSLGQNPT EAELQDMINE DATA SEQUENCE VDADGNGTID FPEFLTMMAR KMKDTDSEEE IREAFRVFDK DGNGYISAAE DATA SEQUENCE LRHVMTNLGE KLTDEEVDEM IREADIDGDG QVNYEEFVQM MTA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.685 174.700 -0.024 0.000 1.109 5 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 5 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 6 E N -0.153 120.027 120.200 -0.033 0.000 2.075 6 E HA -0.025 4.326 4.350 0.001 0.000 0.190 6 E C 1.640 178.195 176.600 -0.076 0.000 0.969 6 E CA 0.423 56.798 56.400 -0.042 0.000 0.815 6 E CB 0.042 29.723 29.700 -0.032 0.000 0.776 6 E HN 0.593 nan 8.360 nan 0.000 0.457 7 E N 0.867 121.018 120.200 -0.081 0.000 2.153 7 E HA -0.170 4.181 4.350 0.001 0.000 0.194 7 E C 1.172 177.645 176.600 -0.213 0.000 0.988 7 E CA 0.829 57.159 56.400 -0.117 0.000 0.811 7 E CB -0.080 29.570 29.700 -0.084 0.000 0.746 7 E HN 0.394 nan 8.360 nan 0.000 0.466 8 Q N -0.143 119.542 119.800 -0.190 0.000 2.294 8 Q HA 0.095 4.436 4.340 0.001 0.000 0.222 8 Q C 1.073 176.813 176.000 -0.433 0.000 0.903 8 Q CA 0.117 55.748 55.803 -0.286 0.000 0.966 8 Q CB 0.103 28.787 28.738 -0.089 0.000 1.091 8 Q HN 0.310 nan 8.270 nan 0.000 0.438 9 I N -2.981 117.300 120.570 -0.480 0.000 4.239 9 I HA -0.015 4.155 4.170 0.001 0.000 0.282 9 I C 1.609 177.598 176.117 -0.213 0.000 1.112 9 I CA 0.391 61.526 61.300 -0.275 0.000 1.324 9 I CB -0.409 37.581 38.000 -0.015 0.000 1.786 9 I HN 0.103 nan 8.210 nan 0.000 0.427 10 A N 1.276 124.003 122.820 -0.155 0.000 1.948 10 A HA -0.234 4.087 4.320 0.001 0.000 0.220 10 A C 1.919 179.462 177.584 -0.068 0.000 1.177 10 A CA 2.176 54.169 52.037 -0.074 0.000 0.636 10 A CB -0.613 18.350 19.000 -0.061 0.000 0.815 10 A HN 0.528 nan 8.150 nan 0.000 0.449 11 E N -0.824 119.263 120.200 -0.190 0.000 2.005 11 E HA -0.210 4.141 4.350 0.001 0.000 0.198 11 E C 1.644 178.292 176.600 0.080 0.000 1.010 11 E CA 1.472 57.803 56.400 -0.115 0.000 0.825 11 E CB -0.506 29.049 29.700 -0.241 0.000 0.769 11 E HN 0.553 nan 8.360 nan 0.000 0.456 12 F N 1.367 121.428 119.950 0.184 0.000 2.068 12 F HA -0.390 4.138 4.527 0.000 0.000 0.289 12 F C 2.299 178.334 175.800 0.392 0.000 1.089 12 F CA 1.839 60.047 58.000 0.346 0.000 1.263 12 F CB -1.308 37.909 39.000 0.361 0.000 0.955 12 F HN 0.046 nan 8.300 nan 0.000 0.501 13 K N 0.136 120.781 120.400 0.409 0.000 2.097 13 K HA -0.288 4.032 4.320 0.001 0.000 0.214 13 K C 1.996 178.815 176.600 0.364 0.000 1.052 13 K CA 2.046 58.486 56.287 0.254 0.000 0.932 13 K CB -0.224 32.351 32.500 0.126 0.000 0.716 13 K HN 0.208 nan 8.250 nan 0.000 0.455 14 E N -0.079 120.283 120.200 0.271 0.000 2.187 14 E HA -0.237 4.114 4.350 0.001 0.000 0.199 14 E C 1.874 178.616 176.600 0.236 0.000 1.004 14 E CA 1.329 57.856 56.400 0.212 0.000 0.813 14 E CB -0.300 29.489 29.700 0.148 0.000 0.736 14 E HN 0.513 nan 8.360 nan 0.000 0.468 15 A N 0.635 123.640 122.820 0.308 0.000 1.933 15 A HA -0.139 4.181 4.320 0.001 0.000 0.218 15 A C 1.196 178.821 177.584 0.069 0.000 1.175 15 A CA 0.698 52.828 52.037 0.155 0.000 0.628 15 A CB -0.655 18.398 19.000 0.087 0.000 0.814 15 A HN 0.123 nan 8.150 nan 0.000 0.444 16 F N 0.849 120.816 119.950 0.029 0.000 2.625 16 F HA 0.292 4.819 4.527 0.000 0.000 0.373 16 F C 0.933 176.743 175.800 0.016 0.000 1.158 16 F CA 0.539 58.530 58.000 -0.014 0.000 1.354 16 F CB -0.433 38.552 39.000 -0.024 0.000 1.692 16 F HN 0.031 nan 8.300 nan 0.000 0.634 17 S N -0.839 114.929 115.700 0.114 0.000 2.790 17 S HA 0.158 4.628 4.470 0.001 0.000 0.213 17 S C 1.116 175.750 174.600 0.057 0.000 0.790 17 S CA -0.292 57.961 58.200 0.088 0.000 1.339 17 S CB -0.429 62.838 63.200 0.111 0.000 1.297 17 S HN 0.289 nan 8.310 nan 0.000 0.565 18 L N -0.413 120.834 121.223 0.040 0.000 2.115 18 L HA 0.490 4.831 4.340 0.001 0.000 0.200 18 L C 0.366 177.322 176.870 0.143 0.000 1.094 18 L CA 1.017 55.897 54.840 0.068 0.000 0.769 18 L CB 0.036 42.119 42.059 0.040 0.000 0.931 18 L HN 0.376 nan 8.230 nan 0.000 0.455 19 F N 0.922 120.831 119.950 -0.068 0.000 3.094 19 F HA 0.363 4.890 4.527 0.001 0.000 0.385 19 F C -1.498 174.257 175.800 -0.075 0.000 1.231 19 F CA -0.835 57.129 58.000 -0.061 0.000 1.207 19 F CB 0.772 39.736 39.000 -0.060 0.000 1.703 19 F HN -0.086 nan 8.300 nan 0.000 0.610 20 D N 4.122 124.295 120.400 -0.377 0.000 2.333 20 D HA 0.183 4.824 4.640 0.001 0.000 0.225 20 D C -0.267 175.864 176.300 -0.282 0.000 1.345 20 D CA -0.319 53.486 54.000 -0.324 0.000 0.971 20 D CB 1.079 41.773 40.800 -0.175 0.000 1.451 20 D HN 0.173 nan 8.370 nan 0.000 0.561 21 K N 1.941 122.139 120.400 -0.336 0.000 2.632 21 K HA -0.018 4.302 4.320 0.001 0.000 0.196 21 K C 1.192 177.716 176.600 -0.128 0.000 1.023 21 K CA 0.186 56.344 56.287 -0.215 0.000 1.098 21 K CB 0.002 32.373 32.500 -0.214 0.000 0.862 21 K HN 0.640 nan 8.250 nan 0.000 0.504 22 D N -0.597 119.734 120.400 -0.114 0.000 2.224 22 D HA -0.130 4.510 4.640 0.001 0.000 0.205 22 D C 1.266 177.546 176.300 -0.034 0.000 0.965 22 D CA 1.242 55.203 54.000 -0.065 0.000 0.852 22 D CB 0.316 41.081 40.800 -0.060 0.000 0.947 22 D HN 0.206 nan 8.370 nan 0.000 0.494 23 G N 1.754 110.534 108.800 -0.033 0.000 4.886 23 G HA2 -0.288 3.672 3.960 0.001 0.000 0.305 23 G HA3 -0.288 3.672 3.960 0.001 0.000 0.305 23 G C 0.184 175.108 174.900 0.039 0.000 1.483 23 G CA 0.287 45.387 45.100 -0.000 0.000 1.029 23 G HN 0.388 nan 8.290 nan 0.000 0.746 24 D N 3.938 124.371 120.400 0.056 0.000 2.885 24 D HA 0.424 5.064 4.640 0.001 0.000 0.234 24 D C 1.318 177.699 176.300 0.134 0.000 1.129 24 D CA 1.208 55.276 54.000 0.114 0.000 0.991 24 D CB -0.841 40.023 40.800 0.106 0.000 1.137 24 D HN 1.460 nan 8.370 nan 0.000 0.459 25 G N 1.603 110.462 108.800 0.098 0.000 2.344 25 G HA2 -0.231 3.729 3.960 0.001 0.000 0.204 25 G HA3 -0.231 3.729 3.960 0.001 0.000 0.204 25 G C 0.039 174.921 174.900 -0.031 0.000 0.347 25 G CA 0.060 45.174 45.100 0.024 0.000 1.000 25 G HN 0.292 nan 8.290 nan 0.000 0.408 26 T N 2.873 117.395 114.554 -0.054 0.000 3.867 26 T HA 0.356 4.706 4.350 0.001 0.000 0.308 26 T C 0.924 175.577 174.700 -0.078 0.000 0.716 26 T CA 0.026 62.094 62.100 -0.053 0.000 1.031 26 T CB 0.143 69.001 68.868 -0.016 0.000 1.062 26 T HN 0.990 nan 8.240 nan 0.000 0.482 27 I N 0.020 120.523 120.570 -0.111 0.000 4.575 27 I HA 0.873 5.043 4.170 0.001 0.000 0.212 27 I C 0.564 176.631 176.117 -0.083 0.000 1.552 27 I CA -0.884 60.347 61.300 -0.115 0.000 1.147 27 I CB 0.686 38.582 38.000 -0.173 0.000 1.680 27 I HN 0.524 nan 8.210 nan 0.000 0.682 28 T N -3.625 110.881 114.554 -0.081 0.000 2.645 28 T HA 0.293 4.644 4.350 0.001 0.000 0.300 28 T C 0.162 174.826 174.700 -0.061 0.000 1.210 28 T CA -0.357 61.709 62.100 -0.057 0.000 1.034 28 T CB 1.133 69.978 68.868 -0.039 0.000 1.537 28 T HN 0.520 nan 8.240 nan 0.000 0.492 29 T N 0.290 114.819 114.554 -0.043 0.000 3.169 29 T HA 0.209 4.559 4.350 0.001 0.000 0.250 29 T C 0.962 175.639 174.700 -0.038 0.000 1.111 29 T CA 0.271 62.347 62.100 -0.040 0.000 1.010 29 T CB -0.251 68.602 68.868 -0.026 0.000 0.984 29 T HN 0.505 nan 8.240 nan 0.000 0.537 30 K N 1.553 121.931 120.400 -0.037 0.000 2.373 30 K HA 0.132 4.452 4.320 0.001 0.000 0.202 30 K C 0.511 177.091 176.600 -0.033 0.000 1.025 30 K CA 0.139 56.408 56.287 -0.030 0.000 1.115 30 K CB 0.521 33.010 32.500 -0.019 0.000 0.858 30 K HN 0.514 nan 8.250 nan 0.000 0.525 31 E N -0.106 120.064 120.200 -0.051 0.000 3.733 31 E HA -0.023 4.328 4.350 0.001 0.000 0.172 31 E C 0.355 176.889 176.600 -0.110 0.000 1.032 31 E CA -0.069 56.296 56.400 -0.059 0.000 1.532 31 E CB -0.572 29.118 29.700 -0.016 0.000 1.149 31 E HN 0.043 nan 8.360 nan 0.000 0.373 32 L N 0.111 121.260 121.223 -0.123 0.000 2.130 32 L HA 0.446 4.786 4.340 0.001 0.000 0.200 32 L C 2.072 178.818 176.870 -0.206 0.000 1.075 32 L CA 2.364 57.094 54.840 -0.183 0.000 0.768 32 L CB -0.773 41.205 42.059 -0.136 0.000 0.933 32 L HN 0.243 nan 8.230 nan 0.000 0.451 33 G N -0.832 107.886 108.800 -0.137 0.000 2.450 33 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 33 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 33 G C 1.327 176.149 174.900 -0.129 0.000 1.130 33 G CA 1.259 46.287 45.100 -0.120 0.000 0.760 33 G HN 0.479 nan 8.290 nan 0.000 0.557 34 T N 0.432 114.911 114.554 -0.125 0.000 2.896 34 T HA -0.104 4.246 4.350 0.001 0.000 0.270 34 T C 2.240 176.855 174.700 -0.141 0.000 1.104 34 T CA 1.155 63.186 62.100 -0.115 0.000 1.115 34 T CB -0.039 68.771 68.868 -0.097 0.000 0.843 34 T HN 0.149 nan 8.240 nan 0.000 0.523 35 V N 0.367 120.154 119.914 -0.212 0.000 2.581 35 V HA 0.097 4.218 4.120 0.001 0.000 0.240 35 V C 2.319 178.288 176.094 -0.207 0.000 1.054 35 V CA 0.867 63.004 62.300 -0.272 0.000 1.076 35 V CB -0.291 31.221 31.823 -0.518 0.000 0.748 35 V HN 0.420 nan 8.190 nan 0.000 0.474 36 M N -0.417 119.056 119.600 -0.212 0.000 2.117 36 M HA -0.167 4.314 4.480 0.001 0.000 0.262 36 M C 2.387 178.669 176.300 -0.031 0.000 1.065 36 M CA 1.863 57.111 55.300 -0.087 0.000 1.114 36 M CB -0.470 32.095 32.600 -0.058 0.000 1.361 36 M HN 0.234 nan 8.290 nan 0.000 0.408 37 R N 0.506 120.973 120.500 -0.054 0.000 2.088 37 R HA -0.128 4.212 4.340 0.001 0.000 0.232 37 R C 2.538 178.824 176.300 -0.023 0.000 1.136 37 R CA 1.880 57.958 56.100 -0.037 0.000 0.926 37 R CB -1.238 29.032 30.300 -0.051 0.000 0.837 37 R HN 0.462 nan 8.270 nan 0.000 0.429 38 S N 0.914 116.592 115.700 -0.036 0.000 2.488 38 S HA -0.108 4.363 4.470 0.001 0.000 0.246 38 S C 1.558 176.168 174.600 0.017 0.000 0.992 38 S CA 1.060 59.248 58.200 -0.019 0.000 0.963 38 S CB -0.170 63.011 63.200 -0.033 0.000 0.754 38 S HN 0.099 nan 8.310 nan 0.000 0.519 39 L N -0.690 120.554 121.223 0.035 0.000 2.540 39 L HA 0.663 5.004 4.340 0.001 0.000 0.188 39 L C 1.641 178.571 176.870 0.100 0.000 1.294 39 L CA 1.180 56.083 54.840 0.105 0.000 2.669 39 L CB -0.606 41.561 42.059 0.180 0.000 2.507 39 L HN 0.182 nan 8.230 nan 0.000 1.090 40 G N -1.941 106.935 108.800 0.127 0.000 2.930 40 G HA2 0.224 4.185 3.960 0.001 0.000 0.209 40 G HA3 0.224 4.185 3.960 0.001 0.000 0.209 40 G C -0.623 174.312 174.900 0.059 0.000 2.018 40 G CA -0.380 44.779 45.100 0.098 0.000 0.751 40 G HN 0.478 nan 8.290 nan 0.000 0.770 41 Q N 0.637 120.477 119.800 0.066 0.000 2.410 41 Q HA 0.029 4.369 4.340 0.001 0.000 0.329 41 Q C -0.971 175.042 176.000 0.021 0.000 1.211 41 Q CA 0.772 56.598 55.803 0.038 0.000 1.015 41 Q CB 0.139 28.905 28.738 0.046 0.000 1.276 41 Q HN 0.385 nan 8.270 nan 0.000 0.436 42 N N 2.195 120.898 118.700 0.005 0.000 2.690 42 N HA 0.290 5.031 4.740 0.001 0.000 0.255 42 N C -2.529 172.976 175.510 -0.008 0.000 1.195 42 N CA -0.846 52.201 53.050 -0.006 0.000 0.790 42 N CB 1.261 39.739 38.487 -0.015 0.000 1.216 42 N HN 0.467 nan 8.380 nan 0.000 0.528 43 P HA 0.328 nan 4.420 nan 0.000 0.284 43 P C -0.041 177.252 177.300 -0.013 0.000 1.287 43 P CA -0.190 62.906 63.100 -0.007 0.000 0.824 43 P CB 1.326 33.025 31.700 -0.001 0.000 1.180 44 T N -0.891 113.656 114.554 -0.012 0.000 2.912 44 T HA 0.099 4.449 4.350 0.001 0.000 0.280 44 T C 1.295 175.986 174.700 -0.015 0.000 0.989 44 T CA -0.440 61.651 62.100 -0.015 0.000 0.995 44 T CB 0.350 69.210 68.868 -0.013 0.000 1.077 44 T HN 0.262 nan 8.240 nan 0.000 0.531 45 E N 1.064 121.254 120.200 -0.016 0.000 2.331 45 E HA -0.107 4.243 4.350 0.001 0.000 0.199 45 E C 1.908 178.501 176.600 -0.012 0.000 1.008 45 E CA 1.131 57.521 56.400 -0.016 0.000 0.843 45 E CB -0.418 29.272 29.700 -0.017 0.000 0.761 45 E HN 0.655 nan 8.360 nan 0.000 0.507 46 A N 0.863 123.676 122.820 -0.010 0.000 1.975 46 A HA -0.071 4.249 4.320 0.001 0.000 0.215 46 A C 1.725 179.306 177.584 -0.006 0.000 1.170 46 A CA 0.529 52.562 52.037 -0.007 0.000 0.656 46 A CB -0.018 18.977 19.000 -0.007 0.000 0.821 46 A HN 0.091 nan 8.150 nan 0.000 0.449 47 E N -0.537 119.660 120.200 -0.006 0.000 2.437 47 E HA 0.218 4.568 4.350 0.001 0.000 0.189 47 E C 0.593 177.192 176.600 -0.002 0.000 1.054 47 E CA -0.060 56.339 56.400 -0.002 0.000 0.874 47 E CB 0.129 29.828 29.700 -0.001 0.000 1.011 47 E HN 0.567 nan 8.360 nan 0.000 0.474 48 L N -0.109 121.111 121.223 -0.005 0.000 2.781 48 L HA 0.084 4.425 4.340 0.001 0.000 0.245 48 L C 2.007 178.873 176.870 -0.006 0.000 1.118 48 L CA 0.022 54.858 54.840 -0.007 0.000 0.918 48 L CB 0.400 42.450 42.059 -0.015 0.000 1.246 48 L HN -0.007 nan 8.230 nan 0.000 0.526 49 Q N 0.659 120.455 119.800 -0.006 0.000 2.250 49 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 49 Q C 1.234 177.233 176.000 -0.002 0.000 0.941 49 Q CA 1.545 57.345 55.803 -0.005 0.000 0.872 49 Q CB 0.274 29.009 28.738 -0.006 0.000 0.965 49 Q HN 0.670 nan 8.270 nan 0.000 0.480 50 D N -1.470 118.930 120.400 -0.000 0.000 2.355 50 D HA -0.010 4.631 4.640 0.001 0.000 0.206 50 D C 1.813 178.115 176.300 0.005 0.000 1.010 50 D CA 0.328 54.330 54.000 0.002 0.000 0.875 50 D CB -0.151 40.650 40.800 0.002 0.000 0.966 50 D HN 0.041 nan 8.370 nan 0.000 0.512 51 M N -0.134 119.470 119.600 0.006 0.000 2.098 51 M HA 0.016 4.496 4.480 0.001 0.000 0.262 51 M C 2.004 178.312 176.300 0.014 0.000 1.072 51 M CA 0.910 56.216 55.300 0.010 0.000 1.133 51 M CB -0.235 32.373 32.600 0.013 0.000 1.344 51 M HN 0.073 nan 8.290 nan 0.000 0.414 52 I N 1.091 121.669 120.570 0.013 0.000 2.226 52 I HA -0.210 3.961 4.170 0.001 0.000 0.245 52 I C 0.988 177.113 176.117 0.012 0.000 1.100 52 I CA 1.413 62.723 61.300 0.016 0.000 1.374 52 I CB -0.452 37.553 38.000 0.008 0.000 1.057 52 I HN 0.192 nan 8.210 nan 0.000 0.413 53 N N 1.178 119.883 118.700 0.008 0.000 2.819 53 N HA 0.021 4.761 4.740 0.001 0.000 0.284 53 N C 0.604 176.118 175.510 0.008 0.000 1.196 53 N CA 0.521 53.575 53.050 0.007 0.000 1.114 53 N CB -0.131 38.358 38.487 0.003 0.000 1.437 53 N HN 0.589 nan 8.380 nan 0.000 0.518 54 E N 0.445 120.651 120.200 0.011 0.000 2.628 54 E HA -0.090 4.261 4.350 0.001 0.000 0.275 54 E C 0.557 177.165 176.600 0.013 0.000 1.118 54 E CA 0.081 56.488 56.400 0.011 0.000 1.989 54 E CB -0.502 29.204 29.700 0.010 0.000 2.738 54 E HN 0.141 nan 8.360 nan 0.000 1.053 55 V N 1.361 121.285 119.914 0.017 0.000 2.273 55 V HA 0.022 4.143 4.120 0.001 0.000 0.242 55 V C 0.314 176.422 176.094 0.023 0.000 1.035 55 V CA 2.188 64.500 62.300 0.020 0.000 1.013 55 V CB 0.318 32.156 31.823 0.025 0.000 0.652 55 V HN 0.348 nan 8.190 nan 0.000 0.452 56 D N 0.401 120.816 120.400 0.026 0.000 2.462 56 D HA 0.507 5.147 4.640 0.001 0.000 0.249 56 D C -0.602 175.710 176.300 0.020 0.000 1.117 56 D CA 0.185 54.201 54.000 0.027 0.000 0.900 56 D CB 1.015 41.837 40.800 0.037 0.000 1.039 56 D HN 0.423 nan 8.370 nan 0.000 0.516 57 A N 3.828 126.657 122.820 0.016 0.000 3.030 57 A HA 0.393 4.713 4.320 0.001 0.000 0.335 57 A C -0.062 177.529 177.584 0.011 0.000 1.089 57 A CA -0.607 51.437 52.037 0.012 0.000 0.807 57 A CB 0.603 19.609 19.000 0.009 0.000 1.099 57 A HN 0.303 nan 8.150 nan 0.000 0.474 58 D N 0.825 121.232 120.400 0.011 0.000 2.397 58 D HA 0.304 4.945 4.640 0.001 0.000 0.262 58 D C 1.886 178.190 176.300 0.007 0.000 1.323 58 D CA 1.606 55.612 54.000 0.010 0.000 0.999 58 D CB 0.156 40.964 40.800 0.013 0.000 0.971 58 D HN 0.447 nan 8.370 nan 0.000 0.338 59 G N -1.051 107.753 108.800 0.007 0.000 2.884 59 G HA2 -0.005 3.955 3.960 0.001 0.000 0.198 59 G HA3 -0.005 3.955 3.960 0.001 0.000 0.198 59 G C 0.767 175.668 174.900 0.002 0.000 1.083 59 G CA -0.077 45.026 45.100 0.004 0.000 0.740 59 G HN 0.068 nan 8.290 nan 0.000 0.690 60 N N 0.441 119.143 118.700 0.003 0.000 2.234 60 N HA 0.369 5.109 4.740 0.001 0.000 0.227 60 N C 0.643 176.152 175.510 -0.001 0.000 1.151 60 N CA 0.446 53.496 53.050 -0.001 0.000 0.865 60 N CB 1.010 39.496 38.487 -0.002 0.000 1.066 60 N HN 0.405 nan 8.380 nan 0.000 0.515 61 G N 1.908 110.710 108.800 0.003 0.000 2.274 61 G HA2 -0.289 3.672 3.960 0.001 0.000 0.251 61 G HA3 -0.289 3.672 3.960 0.001 0.000 0.251 61 G C 0.197 175.100 174.900 0.005 0.000 0.836 61 G CA 0.586 45.688 45.100 0.005 0.000 1.246 61 G HN 0.372 nan 8.290 nan 0.000 0.355 62 T N -0.378 114.184 114.554 0.014 0.000 2.853 62 T HA 0.526 4.877 4.350 0.001 0.000 0.298 62 T C 0.611 175.324 174.700 0.023 0.000 0.978 62 T CA -0.355 61.757 62.100 0.019 0.000 1.152 62 T CB 1.172 70.059 68.868 0.033 0.000 0.914 62 T HN 0.625 nan 8.240 nan 0.000 0.539 63 I N 3.402 123.977 120.570 0.008 0.000 2.389 63 I HA 0.438 4.609 4.170 0.001 0.000 0.288 63 I C -0.375 175.741 176.117 -0.002 0.000 0.999 63 I CA -0.585 60.718 61.300 0.006 0.000 1.129 63 I CB 1.744 39.721 38.000 -0.039 0.000 1.288 63 I HN 0.775 nan 8.210 nan 0.000 0.444 64 D N 3.320 123.741 120.400 0.035 0.000 4.015 64 D HA 0.334 4.974 4.640 0.001 0.000 0.190 64 D C 0.264 176.489 176.300 -0.124 0.000 1.509 64 D CA -0.120 53.818 54.000 -0.104 0.000 1.262 64 D CB 0.370 41.212 40.800 0.070 0.000 1.462 64 D HN 0.231 nan 8.370 nan 0.000 0.500 65 F N -0.407 119.601 119.950 0.096 0.000 2.387 65 F HA 0.284 4.811 4.527 0.000 0.000 0.278 65 F C -1.274 174.533 175.800 0.012 0.000 1.010 65 F CA -0.016 57.965 58.000 -0.031 0.000 1.236 65 F CB -1.876 37.045 39.000 -0.132 0.000 1.137 65 F HN 0.091 nan 8.300 nan 0.000 0.604 66 P HA -0.108 nan 4.420 nan 0.000 0.231 66 P C 0.377 177.735 177.300 0.098 0.000 1.154 66 P CA 1.453 64.629 63.100 0.126 0.000 0.762 66 P CB -0.132 31.629 31.700 0.102 0.000 0.790 67 E N -1.524 118.756 120.200 0.133 0.000 2.046 67 E HA -0.031 4.319 4.350 0.001 0.000 0.199 67 E C 1.608 178.282 176.600 0.123 0.000 0.948 67 E CA 0.058 56.527 56.400 0.116 0.000 0.876 67 E CB -0.981 28.796 29.700 0.130 0.000 0.901 67 E HN 0.056 nan 8.360 nan 0.000 0.479 68 F N 2.697 122.674 119.950 0.046 0.000 2.063 68 F HA -0.222 4.305 4.527 0.001 0.000 0.298 68 F C 1.960 177.731 175.800 -0.047 0.000 1.109 68 F CA 1.520 59.529 58.000 0.015 0.000 1.212 68 F CB -0.553 38.526 39.000 0.133 0.000 0.973 68 F HN -0.054 nan 8.300 nan 0.000 0.480 69 L N -0.386 120.677 121.223 -0.266 0.000 2.450 69 L HA -0.234 4.106 4.340 0.001 0.000 0.225 69 L C 1.861 178.580 176.870 -0.251 0.000 1.145 69 L CA 1.528 56.152 54.840 -0.360 0.000 0.801 69 L CB -1.048 40.973 42.059 -0.064 0.000 0.924 69 L HN 0.285 nan 8.230 nan 0.000 0.447 70 T N -1.875 112.576 114.554 -0.171 0.000 3.038 70 T HA 0.106 4.456 4.350 0.001 0.000 0.244 70 T C 1.889 176.524 174.700 -0.108 0.000 1.016 70 T CA 0.142 62.184 62.100 -0.097 0.000 1.098 70 T CB 0.164 69.015 68.868 -0.028 0.000 0.954 70 T HN 0.129 nan 8.240 nan 0.000 0.469 71 M N 1.052 120.584 119.600 -0.113 0.000 2.080 71 M HA -0.057 4.424 4.480 0.001 0.000 0.260 71 M C 2.192 178.425 176.300 -0.112 0.000 1.068 71 M CA 1.495 56.755 55.300 -0.067 0.000 1.109 71 M CB -0.430 32.183 32.600 0.021 0.000 1.342 71 M HN 0.165 nan 8.290 nan 0.000 0.405 72 M N -0.193 119.251 119.600 -0.259 0.000 2.358 72 M HA -0.085 4.396 4.480 0.001 0.000 0.264 72 M C 2.248 178.484 176.300 -0.107 0.000 1.064 72 M CA 1.220 56.384 55.300 -0.227 0.000 1.093 72 M CB -1.382 30.925 32.600 -0.489 0.000 1.401 72 M HN 0.324 nan 8.290 nan 0.000 0.440 73 A N -0.159 122.599 122.820 -0.103 0.000 2.272 73 A HA -0.158 4.163 4.320 0.001 0.000 0.213 73 A C 2.283 179.856 177.584 -0.019 0.000 1.183 73 A CA 1.697 53.710 52.037 -0.040 0.000 0.719 73 A CB -0.514 18.463 19.000 -0.038 0.000 0.771 73 A HN 0.436 nan 8.150 nan 0.000 0.484 74 R N -2.087 118.400 120.500 -0.021 0.000 2.573 74 R HA 0.202 4.542 4.340 0.001 0.000 0.224 74 R C 1.681 177.981 176.300 -0.000 0.000 0.904 74 R CA 0.707 56.803 56.100 -0.006 0.000 0.995 74 R CB -0.090 30.206 30.300 -0.006 0.000 1.430 74 R HN 0.120 nan 8.270 nan 0.000 0.631 75 K N 0.034 120.432 120.400 -0.004 0.000 2.099 75 K HA 0.139 4.459 4.320 0.001 0.000 0.203 75 K C 0.536 177.147 176.600 0.017 0.000 1.047 75 K CA 0.898 57.189 56.287 0.006 0.000 0.963 75 K CB 0.146 32.651 32.500 0.007 0.000 0.759 75 K HN 0.147 nan 8.250 nan 0.000 0.451 76 M N 1.293 120.904 119.600 0.018 0.000 3.057 76 M HA 0.106 4.586 4.480 0.001 0.000 0.246 76 M C 0.441 176.769 176.300 0.047 0.000 1.289 76 M CA 0.230 55.559 55.300 0.049 0.000 1.161 76 M CB 0.314 32.964 32.600 0.083 0.000 1.302 76 M HN -0.140 nan 8.290 nan 0.000 0.483 77 K N -0.615 119.804 120.400 0.031 0.000 2.363 77 K HA 0.181 4.501 4.320 0.001 0.000 0.215 77 K C 1.448 178.064 176.600 0.027 0.000 1.179 77 K CA 0.684 56.988 56.287 0.027 0.000 0.856 77 K CB -0.090 32.420 32.500 0.017 0.000 1.371 77 K HN 0.297 nan 8.250 nan 0.000 0.455 78 D N -0.235 120.179 120.400 0.023 0.000 2.219 78 D HA -0.110 4.531 4.640 0.001 0.000 0.205 78 D C 0.443 176.759 176.300 0.027 0.000 0.970 78 D CA 1.058 55.071 54.000 0.022 0.000 0.851 78 D CB 0.287 41.098 40.800 0.018 0.000 0.943 78 D HN 0.202 nan 8.370 nan 0.000 0.488 79 T N 0.284 114.855 114.554 0.029 0.000 3.330 79 T HA -0.028 4.322 4.350 0.001 0.000 0.249 79 T C 0.563 175.289 174.700 0.043 0.000 0.980 79 T CA -0.354 61.766 62.100 0.033 0.000 0.920 79 T CB -0.475 68.411 68.868 0.030 0.000 1.065 79 T HN -0.052 nan 8.240 nan 0.000 0.588 80 D N 0.788 121.213 120.400 0.042 0.000 2.403 80 D HA 0.046 4.687 4.640 0.001 0.000 0.260 80 D C 1.024 177.353 176.300 0.050 0.000 1.243 80 D CA 0.024 54.052 54.000 0.046 0.000 0.918 80 D CB 0.040 40.863 40.800 0.038 0.000 0.939 80 D HN 0.436 nan 8.370 nan 0.000 0.507 81 S N 0.272 116.004 115.700 0.054 0.000 2.118 81 S HA -0.110 4.361 4.470 0.001 0.000 0.160 81 S C 1.326 175.972 174.600 0.077 0.000 1.407 81 S CA 0.671 58.910 58.200 0.065 0.000 2.425 81 S CB 0.131 63.369 63.200 0.064 0.000 0.270 81 S HN 0.573 nan 8.310 nan 0.000 0.349 82 E N -0.518 119.740 120.200 0.096 0.000 5.052 82 E HA -0.310 4.040 4.350 0.001 0.000 0.167 82 E C 1.193 177.879 176.600 0.143 0.000 1.146 82 E CA 1.599 58.073 56.400 0.125 0.000 2.262 82 E CB -1.337 28.421 29.700 0.097 0.000 1.785 82 E HN 0.505 nan 8.360 nan 0.000 0.455 83 E N 0.203 120.463 120.200 0.100 0.000 2.099 83 E HA -0.011 4.339 4.350 0.001 0.000 0.191 83 E C 1.660 178.320 176.600 0.100 0.000 0.962 83 E CA 0.941 57.389 56.400 0.081 0.000 0.826 83 E CB -0.205 29.526 29.700 0.050 0.000 0.788 83 E HN 0.437 nan 8.360 nan 0.000 0.461 84 E N 0.606 120.863 120.200 0.096 0.000 2.396 84 E HA -0.109 4.242 4.350 0.001 0.000 0.200 84 E C 1.793 178.485 176.600 0.152 0.000 1.023 84 E CA 0.567 57.028 56.400 0.102 0.000 0.857 84 E CB 0.066 29.815 29.700 0.081 0.000 0.775 84 E HN 0.247 nan 8.360 nan 0.000 0.525 85 I N -0.580 120.106 120.570 0.192 0.000 3.132 85 I HA -0.062 4.108 4.170 0.001 0.000 0.255 85 I C 2.336 178.704 176.117 0.418 0.000 1.118 85 I CA -0.105 61.377 61.300 0.304 0.000 1.463 85 I CB -0.000 38.157 38.000 0.262 0.000 1.356 85 I HN -0.105 nan 8.210 nan 0.000 0.463 86 R N 1.539 122.253 120.500 0.358 0.000 2.332 86 R HA -0.209 4.131 4.340 0.001 0.000 0.239 86 R C 1.380 177.775 176.300 0.158 0.000 1.160 86 R CA 1.556 57.802 56.100 0.243 0.000 1.020 86 R CB -0.017 30.261 30.300 -0.037 0.000 0.859 86 R HN 0.500 nan 8.270 nan 0.000 0.478 87 E N -1.172 119.140 120.200 0.186 0.000 2.364 87 E HA 0.041 4.391 4.350 0.001 0.000 0.196 87 E C 1.762 178.475 176.600 0.188 0.000 0.990 87 E CA 0.456 56.940 56.400 0.140 0.000 0.886 87 E CB 0.234 29.992 29.700 0.097 0.000 0.866 87 E HN 0.373 nan 8.360 nan 0.000 0.493 88 A N 1.318 124.311 122.820 0.288 0.000 1.898 88 A HA -0.162 4.159 4.320 0.001 0.000 0.216 88 A C 1.913 179.673 177.584 0.293 0.000 1.181 88 A CA 0.878 53.131 52.037 0.360 0.000 0.620 88 A CB -0.662 18.668 19.000 0.550 0.000 0.819 88 A HN 0.294 nan 8.150 nan 0.000 0.442 89 F N 0.953 120.878 119.950 -0.041 0.000 2.046 89 F HA -0.228 4.299 4.527 0.001 0.000 0.297 89 F C 2.420 178.143 175.800 -0.129 0.000 1.123 89 F CA 2.183 59.920 58.000 -0.437 0.000 1.199 89 F CB -0.260 38.564 39.000 -0.293 0.000 0.972 89 F HN 0.109 nan 8.300 nan 0.000 0.474 90 R N -0.100 120.508 120.500 0.179 0.000 2.261 90 R HA -0.161 4.180 4.340 0.001 0.000 0.236 90 R C 1.948 178.234 176.300 -0.023 0.000 1.141 90 R CA 1.304 57.447 56.100 0.072 0.000 1.001 90 R CB -0.789 29.562 30.300 0.085 0.000 0.866 90 R HN 0.321 nan 8.270 nan 0.000 0.468 91 V N -0.092 119.820 119.914 -0.004 0.000 2.302 91 V HA -0.161 3.959 4.120 0.001 0.000 0.243 91 V C 1.790 177.806 176.094 -0.129 0.000 1.036 91 V CA 1.536 63.798 62.300 -0.064 0.000 1.020 91 V CB -0.486 31.295 31.823 -0.070 0.000 0.657 91 V HN 0.105 nan 8.190 nan 0.000 0.453 92 F N 0.533 120.346 119.950 -0.227 0.000 2.293 92 F HA -0.078 4.449 4.527 0.001 0.000 0.300 92 F C 1.520 177.161 175.800 -0.265 0.000 1.086 92 F CA 1.421 59.283 58.000 -0.231 0.000 1.375 92 F CB -0.293 38.529 39.000 -0.297 0.000 1.045 92 F HN 0.182 nan 8.300 nan 0.000 0.516 93 D N 0.621 120.911 120.400 -0.182 0.000 2.994 93 D HA 0.015 4.655 4.640 0.001 0.000 0.240 93 D C 1.361 177.610 176.300 -0.084 0.000 1.195 93 D CA 0.006 53.891 54.000 -0.191 0.000 0.957 93 D CB -0.299 40.295 40.800 -0.344 0.000 1.105 93 D HN 0.305 nan 8.370 nan 0.000 0.477 94 K N -0.295 120.067 120.400 -0.063 0.000 2.442 94 K HA -0.175 4.146 4.320 0.001 0.000 0.198 94 K C 0.793 177.377 176.600 -0.027 0.000 1.044 94 K CA 1.221 57.474 56.287 -0.056 0.000 0.948 94 K CB -0.044 32.405 32.500 -0.085 0.000 0.762 94 K HN 0.222 nan 8.250 nan 0.000 0.472 95 D N 0.450 120.846 120.400 -0.007 0.000 2.137 95 D HA -0.015 4.625 4.640 0.001 0.000 0.202 95 D C 1.436 177.750 176.300 0.023 0.000 0.970 95 D CA 1.100 55.109 54.000 0.015 0.000 0.837 95 D CB -0.285 40.535 40.800 0.034 0.000 0.981 95 D HN 0.345 nan 8.370 nan 0.000 0.475 96 G N 0.392 109.209 108.800 0.028 0.000 2.159 96 G HA2 -0.331 3.629 3.960 0.001 0.000 0.227 96 G HA3 -0.331 3.629 3.960 0.001 0.000 0.227 96 G C 0.808 175.755 174.900 0.079 0.000 0.986 96 G CA 0.463 45.588 45.100 0.043 0.000 0.651 96 G HN 0.492 nan 8.290 nan 0.000 0.523 97 N N 0.413 119.177 118.700 0.108 0.000 2.443 97 N HA 0.310 5.050 4.740 0.001 0.000 0.184 97 N C 1.998 177.674 175.510 0.276 0.000 1.037 97 N CA 2.086 55.247 53.050 0.184 0.000 0.896 97 N CB -0.330 38.272 38.487 0.192 0.000 0.959 97 N HN 1.738 nan 8.380 nan 0.000 0.442 98 G N -2.058 106.862 108.800 0.200 0.000 2.258 98 G HA2 -0.245 3.716 3.960 0.001 0.000 0.233 98 G HA3 -0.245 3.716 3.960 0.001 0.000 0.233 98 G C -0.495 174.483 174.900 0.130 0.000 1.006 98 G CA 0.293 45.454 45.100 0.101 0.000 0.620 98 G HN 0.380 nan 8.290 nan 0.000 0.511 99 Y N 0.416 120.841 120.300 0.207 0.000 2.485 99 Y HA 0.745 5.295 4.550 0.001 0.000 0.345 99 Y C 0.716 176.623 175.900 0.012 0.000 0.998 99 Y CA -1.698 56.521 58.100 0.199 0.000 1.059 99 Y CB 1.102 39.643 38.460 0.135 0.000 1.234 99 Y HN 0.123 nan 8.280 nan 0.000 0.461 100 I N 2.802 123.430 120.570 0.098 0.000 2.441 100 I HA 0.280 4.450 4.170 0.001 0.000 0.287 100 I C 0.207 176.352 176.117 0.047 0.000 1.049 100 I CA -0.083 61.184 61.300 -0.056 0.000 1.381 100 I CB 0.808 38.704 38.000 -0.174 0.000 1.409 100 I HN 0.716 nan 8.210 nan 0.000 0.523 101 S N 4.552 120.275 115.700 0.038 0.000 2.607 101 S HA 0.637 5.107 4.470 0.001 0.000 0.303 101 S C 0.851 175.477 174.600 0.044 0.000 1.086 101 S CA -0.264 57.960 58.200 0.040 0.000 0.995 101 S CB 1.935 65.156 63.200 0.034 0.000 1.084 101 S HN 0.732 nan 8.310 nan 0.000 0.507 102 A N 2.616 125.456 122.820 0.033 0.000 1.893 102 A HA -0.147 4.173 4.320 0.001 0.000 0.222 102 A C 2.435 180.042 177.584 0.039 0.000 1.309 102 A CA 3.090 55.147 52.037 0.033 0.000 0.681 102 A CB -1.938 17.073 19.000 0.017 0.000 0.842 102 A HN 1.697 nan 8.150 nan 0.000 0.468 103 A N -0.902 121.933 122.820 0.025 0.000 1.869 103 A HA -0.280 4.041 4.320 0.001 0.000 0.218 103 A C 1.868 179.493 177.584 0.067 0.000 1.203 103 A CA 2.086 54.132 52.037 0.015 0.000 0.638 103 A CB -0.938 18.066 19.000 0.008 0.000 0.831 103 A HN 0.689 nan 8.150 nan 0.000 0.450 104 E N -0.880 119.375 120.200 0.091 0.000 2.197 104 E HA -0.267 4.083 4.350 0.001 0.000 0.205 104 E C 1.943 178.657 176.600 0.190 0.000 1.029 104 E CA 1.515 57.989 56.400 0.123 0.000 0.828 104 E CB -0.326 29.420 29.700 0.076 0.000 0.737 104 E HN 0.663 nan 8.360 nan 0.000 0.464 105 L N 0.381 121.724 121.223 0.199 0.000 2.179 105 L HA -0.101 4.239 4.340 0.001 0.000 0.208 105 L C 2.631 179.619 176.870 0.197 0.000 1.096 105 L CA 0.677 55.697 54.840 0.301 0.000 0.779 105 L CB -0.043 42.142 42.059 0.210 0.000 0.922 105 L HN 0.020 nan 8.230 nan 0.000 0.443 106 R N -1.084 119.482 120.500 0.110 0.000 2.082 106 R HA -0.235 4.105 4.340 0.001 0.000 0.228 106 R C 2.363 178.706 176.300 0.073 0.000 1.140 106 R CA 1.719 57.852 56.100 0.055 0.000 0.920 106 R CB -0.543 29.746 30.300 -0.019 0.000 0.828 106 R HN 0.367 nan 8.270 nan 0.000 0.430 107 H N -0.069 119.005 119.070 0.007 0.000 2.368 107 H HA -0.164 4.392 4.556 0.001 0.000 0.292 107 H C 2.056 177.349 175.328 -0.058 0.000 1.117 107 H CA 2.107 58.142 56.048 -0.023 0.000 1.231 107 H CB -0.280 29.465 29.762 -0.027 0.000 1.359 107 H HN 0.100 nan 8.280 nan 0.000 0.490 108 V N 0.317 120.257 119.914 0.045 0.000 2.453 108 V HA -0.215 3.905 4.120 0.001 0.000 0.247 108 V C 2.699 178.745 176.094 -0.080 0.000 1.048 108 V CA 1.331 63.543 62.300 -0.146 0.000 1.049 108 V CB -0.321 31.202 31.823 -0.500 0.000 0.672 108 V HN 0.303 nan 8.190 nan 0.000 0.457 109 M N 0.798 120.408 119.600 0.016 0.000 2.123 109 M HA -0.102 4.379 4.480 0.001 0.000 0.263 109 M C 2.509 178.826 176.300 0.028 0.000 1.069 109 M CA 2.255 57.580 55.300 0.042 0.000 1.133 109 M CB -1.510 31.140 32.600 0.085 0.000 1.356 109 M HN 0.638 nan 8.290 nan 0.000 0.415 110 T N -1.642 112.933 114.554 0.034 0.000 3.077 110 T HA -0.078 4.273 4.350 0.001 0.000 0.269 110 T C 1.324 176.039 174.700 0.025 0.000 1.146 110 T CA 1.119 63.237 62.100 0.029 0.000 1.091 110 T CB -0.308 68.577 68.868 0.028 0.000 0.892 110 T HN 0.278 nan 8.240 nan 0.000 0.533 111 N N 0.344 119.052 118.700 0.014 0.000 2.463 111 N HA 0.278 5.019 4.740 0.001 0.000 0.183 111 N C 1.526 177.028 175.510 -0.014 0.000 1.064 111 N CA 0.171 53.219 53.050 -0.003 0.000 0.879 111 N CB 0.114 38.588 38.487 -0.021 0.000 1.148 111 N HN 0.363 nan 8.380 nan 0.000 0.451 112 L N 0.255 121.468 121.223 -0.017 0.000 2.549 112 L HA 0.050 4.390 4.340 0.001 0.000 0.229 112 L C 1.369 178.241 176.870 0.003 0.000 1.158 112 L CA 0.855 55.688 54.840 -0.011 0.000 0.842 112 L CB -0.216 41.840 42.059 -0.006 0.000 0.952 112 L HN 0.298 nan 8.230 nan 0.000 0.452 113 G N -0.352 108.452 108.800 0.006 0.000 2.231 113 G HA2 -0.235 3.726 3.960 0.001 0.000 0.206 113 G HA3 -0.235 3.726 3.960 0.001 0.000 0.206 113 G C 0.134 175.042 174.900 0.014 0.000 0.996 113 G CA -0.190 44.916 45.100 0.009 0.000 0.645 113 G HN 0.276 nan 8.290 nan 0.000 0.498 114 E N 2.017 122.229 120.200 0.019 0.000 2.035 114 E HA 0.493 4.844 4.350 0.001 0.000 0.271 114 E C 0.294 176.907 176.600 0.022 0.000 0.953 114 E CA -0.709 55.704 56.400 0.022 0.000 0.777 114 E CB 0.267 29.985 29.700 0.029 0.000 1.104 114 E HN 0.122 nan 8.360 nan 0.000 0.408 115 K N 4.725 125.134 120.400 0.016 0.000 2.315 115 K HA 0.064 4.384 4.320 0.001 0.000 0.281 115 K C -0.024 176.584 176.600 0.013 0.000 1.086 115 K CA 0.099 56.393 56.287 0.012 0.000 1.042 115 K CB -0.075 32.429 32.500 0.008 0.000 0.949 115 K HN 0.621 nan 8.250 nan 0.000 0.450 116 L N 2.845 124.078 121.223 0.016 0.000 2.326 116 L HA 0.092 4.433 4.340 0.001 0.000 0.278 116 L C 0.992 177.868 176.870 0.009 0.000 1.092 116 L CA -0.386 54.465 54.840 0.018 0.000 0.810 116 L CB 1.050 43.127 42.059 0.030 0.000 1.153 116 L HN 0.619 nan 8.230 nan 0.000 0.439 117 T N -1.664 112.896 114.554 0.009 0.000 2.916 117 T HA 0.021 4.371 4.350 0.001 0.000 0.303 117 T C 0.681 175.383 174.700 0.003 0.000 1.025 117 T CA -0.836 61.267 62.100 0.004 0.000 1.142 117 T CB 0.605 69.476 68.868 0.005 0.000 0.947 117 T HN 0.502 nan 8.240 nan 0.000 0.544 118 D N 1.071 121.469 120.400 -0.003 0.000 2.393 118 D HA -0.080 4.560 4.640 0.001 0.000 0.220 118 D C 1.592 177.892 176.300 -0.001 0.000 0.974 118 D CA 0.660 54.657 54.000 -0.006 0.000 0.931 118 D CB 0.067 40.860 40.800 -0.011 0.000 0.889 118 D HN 0.616 nan 8.370 nan 0.000 0.512 119 E N 0.570 120.772 120.200 0.002 0.000 2.045 119 E HA -0.040 4.311 4.350 0.001 0.000 0.190 119 E C 1.900 178.505 176.600 0.008 0.000 0.968 119 E CA 0.359 56.762 56.400 0.004 0.000 0.813 119 E CB 0.013 29.715 29.700 0.004 0.000 0.780 119 E HN 0.333 nan 8.360 nan 0.000 0.455 120 E N 0.480 120.686 120.200 0.011 0.000 2.033 120 E HA -0.189 4.162 4.350 0.001 0.000 0.199 120 E C 2.212 178.824 176.600 0.021 0.000 1.011 120 E CA 1.739 58.149 56.400 0.016 0.000 0.815 120 E CB -0.181 29.531 29.700 0.019 0.000 0.755 120 E HN -0.011 nan 8.360 nan 0.000 0.451 121 V N 2.029 121.958 119.914 0.024 0.000 2.252 121 V HA -0.334 3.787 4.120 0.001 0.000 0.255 121 V C 1.852 177.962 176.094 0.026 0.000 1.071 121 V CA 2.221 64.540 62.300 0.031 0.000 1.050 121 V CB -0.479 31.360 31.823 0.027 0.000 0.654 121 V HN 0.309 nan 8.190 nan 0.000 0.448 122 D N -1.262 119.148 120.400 0.017 0.000 2.350 122 D HA -0.102 4.538 4.640 0.001 0.000 0.216 122 D C 2.156 178.464 176.300 0.014 0.000 0.968 122 D CA 0.598 54.606 54.000 0.014 0.000 0.894 122 D CB 0.117 40.921 40.800 0.008 0.000 0.909 122 D HN 0.519 nan 8.370 nan 0.000 0.520 123 E N -0.281 119.928 120.200 0.015 0.000 2.251 123 E HA 0.071 4.421 4.350 0.001 0.000 0.194 123 E C 2.029 178.638 176.600 0.015 0.000 0.964 123 E CA 0.050 56.457 56.400 0.013 0.000 0.868 123 E CB 0.286 29.993 29.700 0.011 0.000 0.828 123 E HN 0.323 nan 8.360 nan 0.000 0.481 124 M N 0.290 119.903 119.600 0.021 0.000 2.319 124 M HA -0.070 4.410 4.480 0.001 0.000 0.265 124 M C 1.971 178.285 176.300 0.023 0.000 1.068 124 M CA 0.757 56.070 55.300 0.022 0.000 1.118 124 M CB 0.049 32.669 32.600 0.034 0.000 1.395 124 M HN 0.045 nan 8.290 nan 0.000 0.435 125 I N 0.212 120.797 120.570 0.026 0.000 2.233 125 I HA -0.176 3.995 4.170 0.001 0.000 0.243 125 I C 2.457 178.590 176.117 0.026 0.000 1.093 125 I CA 1.450 62.768 61.300 0.030 0.000 1.380 125 I CB -1.110 36.908 38.000 0.030 0.000 1.067 125 I HN 0.322 nan 8.210 nan 0.000 0.413 126 R N 0.618 121.129 120.500 0.019 0.000 2.073 126 R HA -0.157 4.183 4.340 0.001 0.000 0.234 126 R C 2.141 178.449 176.300 0.013 0.000 1.134 126 R CA 1.166 57.276 56.100 0.015 0.000 0.952 126 R CB -0.203 30.103 30.300 0.010 0.000 0.850 126 R HN 0.418 nan 8.270 nan 0.000 0.433 127 E N 0.591 120.797 120.200 0.010 0.000 2.051 127 E HA -0.164 4.187 4.350 0.001 0.000 0.192 127 E C 1.998 178.600 176.600 0.003 0.000 0.991 127 E CA 1.352 57.755 56.400 0.004 0.000 0.799 127 E CB -0.219 29.481 29.700 0.001 0.000 0.748 127 E HN 0.323 nan 8.360 nan 0.000 0.449 128 A N 1.660 124.484 122.820 0.008 0.000 2.019 128 A HA -0.131 4.190 4.320 0.001 0.000 0.219 128 A C 1.273 178.873 177.584 0.025 0.000 1.164 128 A CA 0.610 52.652 52.037 0.009 0.000 0.644 128 A CB -0.253 18.758 19.000 0.018 0.000 0.805 128 A HN 0.093 nan 8.150 nan 0.000 0.449 129 D N -0.862 119.557 120.400 0.032 0.000 2.414 129 D HA 0.287 4.927 4.640 0.001 0.000 0.242 129 D C 0.789 177.105 176.300 0.027 0.000 1.129 129 D CA 0.251 54.276 54.000 0.041 0.000 0.885 129 D CB 0.661 41.483 40.800 0.037 0.000 1.198 129 D HN 0.286 nan 8.370 nan 0.000 0.437 130 I N 1.086 121.676 120.570 0.032 0.000 3.650 130 I HA -0.068 4.103 4.170 0.001 0.000 0.261 130 I C 1.566 177.695 176.117 0.021 0.000 1.154 130 I CA -0.222 61.090 61.300 0.019 0.000 1.418 130 I CB 0.059 38.067 38.000 0.013 0.000 1.539 130 I HN 0.356 nan 8.210 nan 0.000 0.449 131 D N 1.592 122.012 120.400 0.033 0.000 2.348 131 D HA -0.045 4.595 4.640 0.001 0.000 0.216 131 D C 1.470 177.786 176.300 0.026 0.000 0.970 131 D CA 1.047 55.066 54.000 0.031 0.000 0.889 131 D CB -0.407 40.422 40.800 0.048 0.000 0.912 131 D HN 0.410 nan 8.370 nan 0.000 0.524 132 G N 1.735 110.551 108.800 0.026 0.000 2.246 132 G HA2 -0.307 3.654 3.960 0.001 0.000 0.273 132 G HA3 -0.307 3.654 3.960 0.001 0.000 0.273 132 G C 0.308 175.215 174.900 0.012 0.000 1.055 132 G CA 0.569 45.679 45.100 0.017 0.000 0.851 132 G HN 0.567 nan 8.290 nan 0.000 0.500 133 D N -1.794 118.615 120.400 0.016 0.000 2.349 133 D HA 0.382 5.023 4.640 0.001 0.000 0.215 133 D C 1.882 178.168 176.300 -0.023 0.000 1.016 133 D CA 0.850 54.845 54.000 -0.009 0.000 0.870 133 D CB -0.035 40.752 40.800 -0.021 0.000 0.917 133 D HN 1.481 nan 8.370 nan 0.000 0.524 134 G N -0.286 108.512 108.800 -0.003 0.000 2.179 134 G HA2 -0.215 3.745 3.960 0.001 0.000 0.220 134 G HA3 -0.215 3.745 3.960 0.001 0.000 0.220 134 G C -0.133 174.770 174.900 0.004 0.000 0.990 134 G CA 0.076 45.173 45.100 -0.005 0.000 0.646 134 G HN 0.655 nan 8.290 nan 0.000 0.517 135 Q N -0.767 119.045 119.800 0.021 0.000 2.435 135 Q HA 0.681 5.021 4.340 0.001 0.000 0.282 135 Q C -1.028 175.061 176.000 0.149 0.000 1.020 135 Q CA -1.215 54.626 55.803 0.063 0.000 0.820 135 Q CB 2.408 31.162 28.738 0.026 0.000 1.436 135 Q HN 0.335 nan 8.270 nan 0.000 0.395 136 V N 2.698 122.726 119.914 0.190 0.000 2.406 136 V HA 0.221 4.342 4.120 0.001 0.000 0.272 136 V C -0.138 176.192 176.094 0.393 0.000 1.043 136 V CA -0.528 61.922 62.300 0.250 0.000 0.915 136 V CB 0.347 32.304 31.823 0.222 0.000 0.988 136 V HN 0.861 nan 8.190 nan 0.000 0.466 137 N N 3.513 122.427 118.700 0.356 0.000 2.476 137 N HA 0.153 4.894 4.740 0.001 0.000 0.275 137 N C 0.788 176.392 175.510 0.158 0.000 1.190 137 N CA -0.629 52.561 53.050 0.233 0.000 0.977 137 N CB 0.559 39.098 38.487 0.087 0.000 1.200 137 N HN 0.491 nan 8.380 nan 0.000 0.515 138 Y N 0.545 120.651 120.300 -0.324 0.000 2.002 138 Y HA -0.327 4.223 4.550 0.001 0.000 0.268 138 Y C 1.708 177.513 175.900 -0.159 0.000 1.177 138 Y CA 2.509 60.211 58.100 -0.663 0.000 1.111 138 Y CB -0.640 37.287 38.460 -0.890 0.000 0.952 138 Y HN 0.740 nan 8.280 nan 0.000 0.491 139 E N 0.384 120.385 120.200 -0.333 0.000 2.108 139 E HA -0.270 4.080 4.350 0.001 0.000 0.203 139 E C 2.144 178.613 176.600 -0.218 0.000 1.022 139 E CA 2.183 58.392 56.400 -0.318 0.000 0.823 139 E CB -0.342 29.289 29.700 -0.115 0.000 0.744 139 E HN 0.701 nan 8.360 nan 0.000 0.456 140 E N -0.947 119.211 120.200 -0.069 0.000 2.077 140 E HA -0.164 4.186 4.350 0.001 0.000 0.193 140 E C 1.814 178.421 176.600 0.011 0.000 0.989 140 E CA 0.798 57.197 56.400 -0.002 0.000 0.800 140 E CB -0.224 29.523 29.700 0.078 0.000 0.746 140 E HN 0.238 nan 8.360 nan 0.000 0.452 141 F N 0.844 120.739 119.950 -0.092 0.000 2.216 141 F HA -0.191 4.337 4.527 0.001 0.000 0.300 141 F C 1.874 177.588 175.800 -0.144 0.000 1.085 141 F CA 0.810 58.784 58.000 -0.043 0.000 1.326 141 F CB -0.005 39.111 39.000 0.193 0.000 1.027 141 F HN -0.182 nan 8.300 nan 0.000 0.497 142 V N 0.220 119.984 119.914 -0.250 0.000 2.221 142 V HA -0.290 3.831 4.120 0.001 0.000 0.242 142 V C 2.486 178.444 176.094 -0.227 0.000 1.041 142 V CA 1.919 64.034 62.300 -0.308 0.000 0.995 142 V CB -0.891 30.681 31.823 -0.417 0.000 0.635 142 V HN 0.233 nan 8.190 nan 0.000 0.448 143 Q N -0.398 119.295 119.800 -0.178 0.000 2.012 143 Q HA -0.300 4.041 4.340 0.001 0.000 0.211 143 Q C 2.261 178.180 176.000 -0.135 0.000 1.009 143 Q CA 2.204 57.932 55.803 -0.124 0.000 0.866 143 Q CB -0.851 27.834 28.738 -0.089 0.000 0.945 143 Q HN 0.557 nan 8.270 nan 0.000 0.414 144 M N -0.457 119.054 119.600 -0.148 0.000 2.331 144 M HA -0.169 4.312 4.480 0.001 0.000 0.260 144 M C 1.440 177.607 176.300 -0.222 0.000 1.072 144 M CA 1.371 56.574 55.300 -0.162 0.000 1.065 144 M CB -0.201 32.307 32.600 -0.154 0.000 1.392 144 M HN 0.195 nan 8.290 nan 0.000 0.427 145 M N -0.148 119.280 119.600 -0.286 0.000 2.371 145 M HA 0.045 4.526 4.480 0.001 0.000 0.246 145 M C 1.120 177.328 176.300 -0.154 0.000 1.103 145 M CA 0.843 55.976 55.300 -0.279 0.000 1.010 145 M CB -0.201 32.147 32.600 -0.420 0.000 1.457 145 M HN 0.431 nan 8.290 nan 0.000 0.486 146 T N -3.909 110.574 114.554 -0.118 0.000 3.469 146 T HA 0.589 4.939 4.350 0.001 0.000 0.242 146 T C 1.124 175.792 174.700 -0.053 0.000 0.994 146 T CA 0.192 62.250 62.100 -0.070 0.000 1.152 146 T CB -0.882 67.954 68.868 -0.053 0.000 1.205 146 T HN 0.162 nan 8.240 nan 0.000 0.372 147 A N 0.000 122.788 122.820 -0.054 0.000 2.254 147 A HA 0.000 4.320 4.320 0.001 0.000 0.244 147 A CA 0.000 52.012 52.037 -0.041 0.000 0.836 147 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486