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 1k5g_1_K DATA FIRST_RESID 22 DATA SEQUENCE NHDPQFEPIV SLPEQEIKTL EEDEEELFKM RAKLFRFASE NDLPEWKERG DATA SEQUENCE TGDVKLLKHK EKGAIRLLMR RDKTLKICAN HYITPMMELK PNAGSDRAWV DATA SEQUENCE WNTHADFADE CPKPELLAIR FLNAENAQKF KTKFEECRKE IEEREK 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.562 175.510 0.086 0.000 1.280 22 N CA 0.000 53.084 53.050 0.057 0.000 0.885 22 N CB 0.000 38.507 38.487 0.034 0.000 1.341 23 H N 0.910 119.975 119.070 -0.008 0.000 2.251 23 H HA -0.051 4.505 4.556 -0.001 0.000 0.294 23 H C -0.290 175.037 175.328 -0.002 0.000 1.078 23 H CA 2.748 58.792 56.048 -0.006 0.000 1.246 23 H CB 0.116 29.871 29.762 -0.012 0.000 1.358 23 H HN 0.590 nan 8.280 nan 0.000 0.488 24 D N -0.604 119.809 120.400 0.022 0.000 2.445 24 D HA 0.221 4.861 4.640 -0.001 0.000 0.236 24 D C -2.834 173.453 176.300 -0.021 0.000 1.315 24 D CA -1.353 52.624 54.000 -0.038 0.000 0.924 24 D CB 0.489 41.240 40.800 -0.081 0.000 1.447 24 D HN 0.068 nan 8.370 nan 0.000 0.532 25 P HA 0.089 nan 4.420 nan 0.000 0.261 25 P C -0.885 176.251 177.300 -0.274 0.000 1.173 25 P CA 0.176 63.190 63.100 -0.143 0.000 0.760 25 P CB 0.550 32.272 31.700 0.037 0.000 0.783 26 Q N 2.283 121.779 119.800 -0.507 0.000 2.307 26 Q HA 0.618 4.958 4.340 -0.001 0.000 0.262 26 Q C -1.467 174.118 176.000 -0.691 0.000 0.961 26 Q CA -0.114 55.452 55.803 -0.395 0.000 0.882 26 Q CB 0.515 29.128 28.738 -0.208 0.000 1.264 26 Q HN 0.279 nan 8.270 nan 0.000 0.446 27 F N 1.118 121.069 119.950 0.001 0.000 2.556 27 F HA 0.306 4.833 4.527 -0.000 0.000 0.314 27 F C -0.199 175.601 175.800 -0.000 0.000 1.106 27 F CA -1.054 56.946 58.000 -0.000 0.000 0.911 27 F CB 1.678 40.676 39.000 -0.002 0.000 1.190 27 F HN 0.446 nan 8.300 nan 0.000 0.448 28 E N 2.504 122.802 120.200 0.163 0.000 2.180 28 E HA 0.407 4.756 4.350 -0.001 0.000 0.283 28 E C -2.519 174.138 176.600 0.095 0.000 1.061 28 E CA -1.862 54.595 56.400 0.095 0.000 0.861 28 E CB 0.121 29.855 29.700 0.058 0.000 1.056 28 E HN 0.269 nan 8.360 nan 0.000 0.407 29 P HA -0.149 nan 4.420 nan 0.000 0.265 29 P C -0.003 177.316 177.300 0.032 0.000 1.151 29 P CA 0.506 63.635 63.100 0.048 0.000 0.755 29 P CB 0.484 32.204 31.700 0.035 0.000 0.756 30 I N 1.259 121.839 120.570 0.016 0.000 2.852 30 I HA -0.019 4.150 4.170 -0.001 0.000 0.264 30 I C 0.938 177.057 176.117 0.003 0.000 1.179 30 I CA 0.558 61.862 61.300 0.006 0.000 1.480 30 I CB 0.178 38.172 38.000 -0.011 0.000 1.111 30 I HN 0.187 nan 8.210 nan 0.000 0.441 31 V N -3.624 116.292 119.914 0.003 0.000 3.181 31 V HA 0.530 4.650 4.120 -0.001 0.000 0.308 31 V C -0.558 175.539 176.094 0.005 0.000 1.214 31 V CA -0.738 61.564 62.300 0.002 0.000 1.053 31 V CB 1.902 33.724 31.823 -0.003 0.000 1.069 31 V HN -0.090 nan 8.190 nan 0.000 0.441 32 S N 1.631 117.333 115.700 0.004 0.000 2.669 32 S HA 0.730 5.199 4.470 -0.001 0.000 0.315 32 S C -0.911 173.691 174.600 0.003 0.000 1.106 32 S CA -0.532 57.670 58.200 0.005 0.000 1.107 32 S CB -0.128 63.075 63.200 0.006 0.000 0.990 32 S HN 0.680 nan 8.310 nan 0.000 0.471 33 L N 5.636 126.861 121.223 0.003 0.000 2.319 33 L HA 0.485 4.824 4.340 -0.001 0.000 0.281 33 L C -1.999 174.872 176.870 0.002 0.000 1.005 33 L CA -1.893 52.947 54.840 0.001 0.000 0.828 33 L CB 1.326 43.384 42.059 -0.001 0.000 1.227 33 L HN 0.472 nan 8.230 nan 0.000 0.415 34 P HA 0.053 nan 4.420 nan 0.000 0.266 34 P C -0.273 177.028 177.300 0.002 0.000 1.195 34 P CA -0.337 62.764 63.100 0.003 0.000 0.768 34 P CB 0.575 32.276 31.700 0.003 0.000 0.838 35 E N 1.874 122.075 120.200 0.003 0.000 2.459 35 E HA 0.003 4.352 4.350 -0.001 0.000 0.264 35 E C -0.416 176.186 176.600 0.003 0.000 1.055 35 E CA 0.548 56.950 56.400 0.002 0.000 0.957 35 E CB 0.353 30.055 29.700 0.003 0.000 0.952 35 E HN 0.383 nan 8.360 nan 0.000 0.448 36 Q N 1.596 121.397 119.800 0.002 0.000 2.391 36 Q HA 0.233 4.573 4.340 -0.001 0.000 0.279 36 Q C -1.469 174.533 176.000 0.003 0.000 1.028 36 Q CA -0.660 55.145 55.803 0.003 0.000 0.836 36 Q CB 1.412 30.151 28.738 0.002 0.000 1.414 36 Q HN 0.593 nan 8.270 nan 0.000 0.397 37 E N 2.996 123.199 120.200 0.004 0.000 2.046 37 E HA 0.240 4.590 4.350 -0.001 0.000 0.279 37 E C -0.742 175.861 176.600 0.005 0.000 0.989 37 E CA -0.525 55.878 56.400 0.005 0.000 0.798 37 E CB 0.455 30.159 29.700 0.006 0.000 1.086 37 E HN 0.323 nan 8.360 nan 0.000 0.399 38 I N 1.263 121.835 120.570 0.004 0.000 2.325 38 I HA 0.262 4.432 4.170 -0.001 0.000 0.291 38 I C 0.236 176.357 176.117 0.006 0.000 1.019 38 I CA -0.879 60.424 61.300 0.004 0.000 1.302 38 I CB 0.231 38.232 38.000 0.002 0.000 1.401 38 I HN 0.030 nan 8.210 nan 0.000 0.485 39 K N 3.602 124.007 120.400 0.008 0.000 2.102 39 K HA 0.485 4.805 4.320 -0.001 0.000 0.244 39 K C 0.609 177.213 176.600 0.008 0.000 1.021 39 K CA -0.298 55.995 56.287 0.009 0.000 0.913 39 K CB 0.959 33.466 32.500 0.012 0.000 1.062 39 K HN 0.699 nan 8.250 nan 0.000 0.485 40 T N 0.197 114.756 114.554 0.008 0.000 2.985 40 T HA 0.099 4.448 4.350 -0.001 0.000 0.254 40 T C 0.150 174.853 174.700 0.005 0.000 1.021 40 T CA -0.305 61.798 62.100 0.006 0.000 0.957 40 T CB 0.087 68.959 68.868 0.006 0.000 1.047 40 T HN 0.395 nan 8.240 nan 0.000 0.511 41 L N 1.304 122.530 121.223 0.004 0.000 4.001 41 L HA -0.176 4.164 4.340 -0.001 0.000 0.413 41 L C 0.946 177.804 176.870 -0.020 0.000 1.185 41 L CA 1.087 55.924 54.840 -0.004 0.000 0.963 41 L CB -1.816 40.245 42.059 0.002 0.000 1.976 41 L HN 0.434 nan 8.230 nan 0.000 0.939 42 E N -1.518 118.677 120.200 -0.009 0.000 2.714 42 E HA 0.105 4.455 4.350 -0.001 0.000 0.219 42 E C 1.333 177.937 176.600 0.007 0.000 0.979 42 E CA 0.063 56.459 56.400 -0.007 0.000 1.092 42 E CB 0.498 30.200 29.700 0.002 0.000 1.049 42 E HN 0.481 nan 8.360 nan 0.000 0.487 43 E N 0.624 120.831 120.200 0.011 0.000 2.107 43 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 43 E C 0.407 177.035 176.600 0.048 0.000 0.982 43 E CA 1.005 57.421 56.400 0.027 0.000 0.809 43 E CB 0.196 29.912 29.700 0.028 0.000 0.756 43 E HN 0.187 nan 8.360 nan 0.000 0.459 44 D N 1.441 121.877 120.400 0.060 0.000 2.519 44 D HA -0.023 4.616 4.640 -0.001 0.000 0.238 44 D C 0.639 177.030 176.300 0.153 0.000 1.192 44 D CA 0.091 54.177 54.000 0.144 0.000 0.835 44 D CB -0.513 40.453 40.800 0.276 0.000 0.975 44 D HN 0.445 nan 8.370 nan 0.000 0.490 45 E N 0.696 120.942 120.200 0.076 0.000 4.419 45 E HA -0.117 4.232 4.350 -0.001 0.000 0.578 45 E C 0.558 177.212 176.600 0.089 0.000 0.554 45 E CA 0.307 56.746 56.400 0.065 0.000 3.917 45 E CB 0.320 30.047 29.700 0.044 0.000 1.893 45 E HN -0.124 nan 8.360 nan 0.000 0.303 46 E N -1.149 119.091 120.200 0.067 0.000 1.547 46 E HA -0.113 4.237 4.350 -0.001 0.000 0.237 46 E C -0.715 175.918 176.600 0.055 0.000 1.060 46 E CA 0.764 57.201 56.400 0.062 0.000 1.460 46 E CB -0.576 29.165 29.700 0.068 0.000 4.261 46 E HN 0.619 nan 8.360 nan 0.000 0.827 47 E N 1.841 122.079 120.200 0.063 0.000 2.442 47 E HA -0.202 4.148 4.350 -0.001 0.000 0.177 47 E C 0.778 177.426 176.600 0.081 0.000 1.505 47 E CA 0.504 56.944 56.400 0.068 0.000 0.662 47 E CB -1.383 28.344 29.700 0.045 0.000 1.117 47 E HN 0.301 nan 8.360 nan 0.000 0.375 48 L N 1.039 122.326 121.223 0.106 0.000 2.005 48 L HA 0.068 4.408 4.340 -0.001 0.000 0.207 48 L C 1.401 178.404 176.870 0.221 0.000 1.072 48 L CA 1.192 56.108 54.840 0.127 0.000 0.744 48 L CB -0.228 41.893 42.059 0.102 0.000 0.895 48 L HN 0.307 nan 8.230 nan 0.000 0.433 49 F N 0.596 120.587 119.950 0.068 0.000 2.532 49 F HA 0.568 5.094 4.527 -0.001 0.000 0.321 49 F C -0.234 175.642 175.800 0.127 0.000 1.089 49 F CA -1.194 56.869 58.000 0.105 0.000 0.926 49 F CB 1.511 40.605 39.000 0.157 0.000 1.168 49 F HN -0.223 nan 8.300 nan 0.000 0.459 50 K N 7.522 127.512 120.400 -0.683 0.000 2.619 50 K HA 0.573 4.893 4.320 -0.001 0.000 0.251 50 K C -2.077 174.150 176.600 -0.622 0.000 0.987 50 K CA -0.627 55.399 56.287 -0.435 0.000 0.844 50 K CB 1.576 33.959 32.500 -0.194 0.000 1.237 50 K HN 0.929 nan 8.250 nan 0.000 0.447 51 M N 3.773 123.164 119.600 -0.348 0.000 2.426 51 M HA 0.348 4.827 4.480 -0.001 0.000 0.289 51 M C -1.744 174.607 176.300 0.084 0.000 1.168 51 M CA -0.657 54.560 55.300 -0.138 0.000 0.933 51 M CB 1.784 34.310 32.600 -0.123 0.000 1.750 51 M HN 0.694 nan 8.290 nan 0.000 0.494 52 R N 3.307 123.856 120.500 0.082 0.000 2.441 52 R HA 0.912 5.251 4.340 -0.001 0.000 0.284 52 R C -1.130 175.208 176.300 0.063 0.000 1.070 52 R CA 0.004 56.138 56.100 0.057 0.000 1.047 52 R CB 1.212 31.526 30.300 0.023 0.000 1.016 52 R HN 0.773 nan 8.270 nan 0.000 0.477 53 A N 1.800 124.571 122.820 -0.082 0.000 2.586 53 A HA 0.445 4.764 4.320 -0.001 0.000 0.291 53 A C -1.570 175.887 177.584 -0.212 0.000 1.062 53 A CA -1.054 50.816 52.037 -0.278 0.000 0.666 53 A CB 1.298 19.751 19.000 -0.912 0.000 1.281 53 A HN 0.775 nan 8.150 nan 0.000 0.421 54 K N 0.679 120.966 120.400 -0.188 0.000 2.211 54 K HA 0.585 4.905 4.320 -0.001 0.000 0.275 54 K C -1.312 175.272 176.600 -0.026 0.000 1.024 54 K CA -0.524 55.702 56.287 -0.102 0.000 0.887 54 K CB 0.929 33.421 32.500 -0.013 0.000 1.084 54 K HN 0.628 nan 8.250 nan 0.000 0.463 55 L N 5.091 126.264 121.223 -0.083 0.000 2.325 55 L HA 0.569 4.909 4.340 -0.001 0.000 0.278 55 L C -1.618 175.228 176.870 -0.039 0.000 1.023 55 L CA -0.154 54.710 54.840 0.041 0.000 0.811 55 L CB 0.768 42.846 42.059 0.031 0.000 1.249 55 L HN 0.541 nan 8.230 nan 0.000 0.431 56 F N 3.657 123.569 119.950 -0.063 0.000 2.561 56 F HA 0.669 5.196 4.527 -0.001 0.000 0.321 56 F C 0.325 176.235 175.800 0.184 0.000 1.065 56 F CA -0.740 57.287 58.000 0.044 0.000 0.934 56 F CB 1.426 40.413 39.000 -0.021 0.000 1.215 56 F HN 0.331 nan 8.300 nan 0.000 0.471 57 R N 1.083 121.832 120.500 0.415 0.000 2.720 57 R HA 0.458 4.797 4.340 -0.001 0.000 0.272 57 R C -1.686 174.824 176.300 0.351 0.000 0.991 57 R CA -0.861 55.415 56.100 0.293 0.000 1.010 57 R CB 1.819 32.189 30.300 0.116 0.000 1.141 57 R HN 0.654 nan 8.270 nan 0.000 0.494 58 F N 1.757 121.673 119.950 -0.056 0.000 2.388 58 F HA 0.281 4.807 4.527 -0.001 0.000 0.358 58 F C 1.108 176.721 175.800 -0.311 0.000 1.122 58 F CA 0.478 58.202 58.000 -0.460 0.000 1.056 58 F CB 1.221 39.738 39.000 -0.805 0.000 1.155 58 F HN 0.867 nan 8.300 nan 0.000 0.461 59 A N 3.531 125.768 122.820 -0.971 0.000 1.742 59 A HA -0.386 3.934 4.320 -0.001 0.000 0.355 59 A C 1.457 178.880 177.584 -0.269 0.000 5.205 59 A CA 2.985 54.640 52.037 -0.637 0.000 1.025 59 A CB -1.811 16.686 19.000 -0.839 0.000 0.587 59 A HN 2.127 nan 8.150 nan 0.000 0.479 60 S N -3.215 112.394 115.700 -0.152 0.000 4.058 60 S HA -0.166 4.303 4.470 -0.001 0.000 0.631 60 S C -0.194 174.380 174.600 -0.043 0.000 1.839 60 S CA 1.573 59.745 58.200 -0.048 0.000 3.193 60 S CB -1.516 61.653 63.200 -0.050 0.000 0.279 60 S HN 2.264 nan 8.310 nan 0.000 0.898 61 E N 2.059 122.238 120.200 -0.036 0.000 2.232 61 E HA 0.464 4.813 4.350 -0.001 0.000 0.296 61 E C 0.157 176.731 176.600 -0.044 0.000 1.372 61 E CA 0.190 56.573 56.400 -0.029 0.000 1.527 61 E CB -0.709 28.981 29.700 -0.017 0.000 1.424 61 E HN 0.453 nan 8.360 nan 0.000 0.485 62 N N 1.165 119.826 118.700 -0.065 0.000 2.159 62 N HA 0.103 4.842 4.740 -0.001 0.000 0.217 62 N C -0.458 175.013 175.510 -0.065 0.000 1.223 62 N CA 0.220 53.226 53.050 -0.073 0.000 0.896 62 N CB 0.677 39.100 38.487 -0.106 0.000 1.064 62 N HN 0.212 nan 8.380 nan 0.000 0.518 63 D N -0.978 119.390 120.400 -0.055 0.000 2.921 63 D HA -0.178 4.462 4.640 -0.001 0.000 0.202 63 D C -0.984 175.284 176.300 -0.053 0.000 1.082 63 D CA 0.966 54.942 54.000 -0.040 0.000 1.014 63 D CB -0.622 40.160 40.800 -0.029 0.000 1.120 63 D HN 0.131 nan 8.370 nan 0.000 0.416 64 L N 0.271 121.443 121.223 -0.086 0.000 2.335 64 L HA 0.373 4.712 4.340 -0.001 0.000 0.268 64 L C -2.146 174.611 176.870 -0.190 0.000 1.037 64 L CA -1.637 53.141 54.840 -0.103 0.000 0.895 64 L CB 0.867 42.871 42.059 -0.092 0.000 1.266 64 L HN -0.263 nan 8.230 nan 0.000 0.439 65 P HA 0.023 nan 4.420 nan 0.000 0.248 65 P C -0.455 176.540 177.300 -0.507 0.000 1.254 65 P CA 0.580 63.475 63.100 -0.341 0.000 1.252 65 P CB 0.084 31.791 31.700 0.012 0.000 1.465 66 E N 0.991 120.764 120.200 -0.713 0.000 2.299 66 E HA 0.342 4.691 4.350 -0.001 0.000 0.265 66 E C -0.898 175.298 176.600 -0.674 0.000 0.911 66 E CA -0.770 55.339 56.400 -0.486 0.000 0.789 66 E CB 1.385 30.945 29.700 -0.233 0.000 1.246 66 E HN 0.275 nan 8.360 nan 0.000 0.427 67 W N 1.903 123.088 121.300 -0.192 0.000 2.291 67 W HA 0.295 4.954 4.660 -0.001 0.000 0.312 67 W C -0.027 176.533 176.519 0.068 0.000 1.061 67 W CA -0.521 56.808 57.345 -0.027 0.000 1.296 67 W CB 0.925 30.447 29.460 0.103 0.000 1.223 67 W HN 0.055 nan 8.180 nan 0.000 0.421 68 K N 2.953 123.500 120.400 0.245 0.000 2.183 68 K HA 0.203 4.523 4.320 -0.001 0.000 0.274 68 K C 0.098 176.749 176.600 0.085 0.000 1.009 68 K CA -0.746 55.612 56.287 0.119 0.000 0.888 68 K CB 1.345 33.851 32.500 0.009 0.000 1.078 68 K HN 0.406 nan 8.250 nan 0.000 0.459 69 E N 1.472 121.606 120.200 -0.110 0.000 2.437 69 E HA -0.102 4.247 4.350 -0.001 0.000 0.263 69 E C 0.691 177.141 176.600 -0.250 0.000 1.030 69 E CA 0.293 56.429 56.400 -0.440 0.000 0.934 69 E CB 0.728 30.174 29.700 -0.422 0.000 0.943 69 E HN 0.315 nan 8.360 nan 0.000 0.444 70 R N 0.754 121.086 120.500 -0.280 0.000 2.310 70 R HA 0.243 4.582 4.340 -0.001 0.000 0.199 70 R C -0.252 175.969 176.300 -0.132 0.000 0.891 70 R CA 0.791 56.813 56.100 -0.131 0.000 1.060 70 R CB 1.244 31.515 30.300 -0.048 0.000 1.188 70 R HN 0.573 nan 8.270 nan 0.000 0.607 71 G N -1.555 107.133 108.800 -0.186 0.000 2.355 71 G HA2 0.314 4.273 3.960 -0.001 0.000 0.296 71 G HA3 0.314 4.273 3.960 -0.001 0.000 0.296 71 G C -1.572 173.237 174.900 -0.153 0.000 1.507 71 G CA -0.572 44.445 45.100 -0.139 0.000 0.823 71 G HN -0.074 nan 8.290 nan 0.000 0.569 72 T N 0.233 114.719 114.554 -0.115 0.000 2.906 72 T HA 0.824 5.173 4.350 -0.001 0.000 0.302 72 T C 0.346 175.007 174.700 -0.065 0.000 1.002 72 T CA 0.256 62.296 62.100 -0.100 0.000 0.988 72 T CB 1.205 70.016 68.868 -0.096 0.000 0.972 72 T HN 1.795 nan 8.240 nan 0.000 0.447 73 G N 1.826 110.593 108.800 -0.055 0.000 2.427 73 G HA2 0.470 4.430 3.960 -0.001 0.000 0.306 73 G HA3 0.470 4.430 3.960 -0.001 0.000 0.306 73 G C -2.104 172.785 174.900 -0.020 0.000 1.280 73 G CA -0.846 44.235 45.100 -0.032 0.000 0.837 73 G HN 0.432 nan 8.290 nan 0.000 0.482 74 D N 0.808 121.205 120.400 -0.006 0.000 2.317 74 D HA 0.440 5.079 4.640 -0.001 0.000 0.252 74 D C 0.582 176.899 176.300 0.029 0.000 1.174 74 D CA 0.089 54.093 54.000 0.006 0.000 0.866 74 D CB 1.656 42.453 40.800 -0.006 0.000 1.127 74 D HN 0.259 nan 8.370 nan 0.000 0.467 75 V N 3.065 123.017 119.914 0.064 0.000 2.686 75 V HA 0.373 4.492 4.120 -0.001 0.000 0.295 75 V C 0.520 176.711 176.094 0.163 0.000 1.057 75 V CA -0.414 61.962 62.300 0.128 0.000 1.012 75 V CB 1.072 33.001 31.823 0.176 0.000 1.006 75 V HN 0.345 nan 8.190 nan 0.000 0.477 76 K N 3.663 124.179 120.400 0.194 0.000 2.498 76 K HA 0.653 4.972 4.320 -0.001 0.000 0.254 76 K C -1.685 175.060 176.600 0.242 0.000 0.933 76 K CA -0.716 55.685 56.287 0.191 0.000 0.806 76 K CB 2.562 35.120 32.500 0.097 0.000 1.301 76 K HN 0.452 nan 8.250 nan 0.000 0.432 77 L N 4.279 125.664 121.223 0.270 0.000 2.305 77 L HA 0.522 4.862 4.340 -0.001 0.000 0.284 77 L C -0.967 175.985 176.870 0.138 0.000 1.013 77 L CA -0.708 54.263 54.840 0.217 0.000 0.819 77 L CB 0.840 43.042 42.059 0.240 0.000 1.227 77 L HN 0.340 nan 8.230 nan 0.000 0.417 78 L N 3.960 125.245 121.223 0.104 0.000 2.365 78 L HA 0.599 4.938 4.340 -0.001 0.000 0.273 78 L C -0.448 176.476 176.870 0.090 0.000 1.000 78 L CA -0.700 54.192 54.840 0.086 0.000 0.819 78 L CB 2.207 44.307 42.059 0.067 0.000 1.284 78 L HN 0.504 nan 8.230 nan 0.000 0.418 79 K N 1.299 121.752 120.400 0.087 0.000 2.203 79 K HA 0.376 4.696 4.320 -0.001 0.000 0.251 79 K C -1.070 175.624 176.600 0.158 0.000 0.944 79 K CA -0.667 55.678 56.287 0.098 0.000 0.829 79 K CB 1.627 34.160 32.500 0.055 0.000 1.125 79 K HN 0.666 nan 8.250 nan 0.000 0.430 80 H N 3.552 122.648 119.070 0.042 0.000 2.604 80 H HA 0.120 4.676 4.556 -0.001 0.000 0.306 80 H C 0.399 175.739 175.328 0.020 0.000 1.075 80 H CA -0.326 55.745 56.048 0.040 0.000 1.357 80 H CB 1.097 30.889 29.762 0.051 0.000 1.426 80 H HN 0.651 nan 8.280 nan 0.000 0.470 81 K N 3.116 123.592 120.400 0.127 0.000 2.001 81 K HA -0.202 4.117 4.320 -0.001 0.000 0.214 81 K C 1.714 178.192 176.600 -0.204 0.000 1.050 81 K CA 1.549 57.820 56.287 -0.026 0.000 0.934 81 K CB 0.127 32.642 32.500 0.025 0.000 0.718 81 K HN 0.687 nan 8.250 nan 0.000 0.443 82 E N 1.518 121.422 120.200 -0.494 0.000 2.007 82 E HA -0.161 4.189 4.350 -0.001 0.000 0.203 82 E C 1.494 177.872 176.600 -0.370 0.000 1.020 82 E CA 1.519 57.627 56.400 -0.487 0.000 0.845 82 E CB -0.183 29.109 29.700 -0.680 0.000 0.779 82 E HN 0.311 nan 8.360 nan 0.000 0.466 83 K N -1.086 119.035 120.400 -0.465 0.000 3.013 83 K HA 0.240 4.559 4.320 -0.001 0.000 0.321 83 K C 1.702 178.252 176.600 -0.083 0.000 1.004 83 K CA 0.407 56.600 56.287 -0.157 0.000 1.441 83 K CB -0.076 32.413 32.500 -0.019 0.000 1.653 83 K HN 0.227 nan 8.250 nan 0.000 0.661 84 G N -0.519 108.270 108.800 -0.019 0.000 2.633 84 G HA2 0.221 4.180 3.960 -0.001 0.000 0.198 84 G HA3 0.221 4.180 3.960 -0.001 0.000 0.198 84 G C -0.186 174.725 174.900 0.018 0.000 1.198 84 G CA 0.258 45.352 45.100 -0.010 0.000 0.685 84 G HN 0.631 nan 8.290 nan 0.000 0.868 85 A N 0.458 123.273 122.820 -0.008 0.000 2.608 85 A HA 0.196 4.515 4.320 -0.001 0.000 0.247 85 A C -0.054 177.583 177.584 0.088 0.000 0.972 85 A CA 0.826 52.835 52.037 -0.047 0.000 0.838 85 A CB -0.464 18.439 19.000 -0.161 0.000 0.856 85 A HN 0.449 nan 8.150 nan 0.000 0.478 86 I N 2.846 123.470 120.570 0.090 0.000 2.498 86 I HA 0.571 4.741 4.170 -0.001 0.000 0.290 86 I C 0.375 176.628 176.117 0.228 0.000 1.032 86 I CA -0.637 60.735 61.300 0.120 0.000 1.073 86 I CB 2.000 40.003 38.000 0.005 0.000 1.251 86 I HN 0.980 nan 8.210 nan 0.000 0.426 87 R N 5.675 126.299 120.500 0.207 0.000 2.905 87 R HA 0.771 5.111 4.340 -0.001 0.000 0.260 87 R C -1.772 174.595 176.300 0.111 0.000 1.086 87 R CA -0.977 55.233 56.100 0.183 0.000 0.978 87 R CB 2.078 32.403 30.300 0.040 0.000 1.215 87 R HN 0.530 nan 8.270 nan 0.000 0.480 88 L N 1.902 123.163 121.223 0.063 0.000 2.307 88 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 88 L C -1.516 175.326 176.870 -0.048 0.000 1.023 88 L CA -1.311 53.571 54.840 0.069 0.000 0.810 88 L CB 1.657 43.790 42.059 0.125 0.000 1.231 88 L HN 0.631 nan 8.230 nan 0.000 0.423 89 L N 5.937 127.185 121.223 0.043 0.000 2.446 89 L HA 0.525 4.864 4.340 -0.001 0.000 0.268 89 L C -1.180 175.720 176.870 0.051 0.000 0.975 89 L CA -0.001 54.851 54.840 0.020 0.000 0.848 89 L CB 1.576 43.645 42.059 0.017 0.000 1.225 89 L HN 0.665 nan 8.230 nan 0.000 0.410 90 M N 4.239 123.865 119.600 0.043 0.000 2.528 90 M HA 0.614 5.093 4.480 -0.001 0.000 0.321 90 M C -0.901 175.411 176.300 0.019 0.000 1.153 90 M CA -0.620 54.706 55.300 0.044 0.000 0.951 90 M CB 2.109 34.745 32.600 0.060 0.000 1.705 90 M HN 0.583 nan 8.290 nan 0.000 0.451 91 R N 1.926 122.431 120.500 0.008 0.000 2.686 91 R HA 0.551 4.890 4.340 -0.001 0.000 0.286 91 R C -1.115 175.176 176.300 -0.016 0.000 0.969 91 R CA -0.934 55.163 56.100 -0.005 0.000 0.898 91 R CB 2.479 32.776 30.300 -0.004 0.000 1.183 91 R HN 0.669 nan 8.270 nan 0.000 0.456 92 R N 0.951 121.436 120.500 -0.025 0.000 2.531 92 R HA 0.158 4.497 4.340 -0.001 0.000 0.273 92 R C -0.414 175.868 176.300 -0.031 0.000 1.070 92 R CA -0.774 55.305 56.100 -0.036 0.000 1.112 92 R CB 0.462 30.736 30.300 -0.044 0.000 1.049 92 R HN 0.449 nan 8.270 nan 0.000 0.508 93 D N 1.597 121.976 120.400 -0.034 0.000 2.378 93 D HA 0.005 4.644 4.640 -0.001 0.000 0.238 93 D C 0.880 177.163 176.300 -0.027 0.000 1.180 93 D CA 0.221 54.203 54.000 -0.028 0.000 0.895 93 D CB 0.670 41.452 40.800 -0.030 0.000 1.192 93 D HN 0.371 nan 8.370 nan 0.000 0.438 94 K N -0.635 119.752 120.400 -0.023 0.000 10.031 94 K HA -0.301 4.018 4.320 -0.001 0.000 0.514 94 K C 1.653 178.240 176.600 -0.022 0.000 0.374 94 K CA 2.446 58.720 56.287 -0.021 0.000 1.951 94 K CB -1.784 30.702 32.500 -0.023 0.000 0.736 94 K HN 0.499 nan 8.250 nan 0.000 1.121 95 T N -0.561 113.978 114.554 -0.025 0.000 2.867 95 T HA -0.024 4.325 4.350 -0.001 0.000 0.268 95 T C 0.794 175.480 174.700 -0.023 0.000 1.057 95 T CA 1.709 63.793 62.100 -0.026 0.000 1.136 95 T CB -0.100 68.750 68.868 -0.030 0.000 0.874 95 T HN 0.319 nan 8.240 nan 0.000 0.466 96 L N -0.432 120.778 121.223 -0.022 0.000 4.884 96 L HA -0.143 4.196 4.340 -0.001 0.000 0.430 96 L C 0.387 177.246 176.870 -0.019 0.000 1.087 96 L CA 0.819 55.648 54.840 -0.018 0.000 1.033 96 L CB -1.637 40.413 42.059 -0.015 0.000 2.030 96 L HN 0.293 nan 8.230 nan 0.000 0.762 97 K N 0.418 120.803 120.400 -0.025 0.000 2.355 97 K HA 0.337 4.656 4.320 -0.001 0.000 0.270 97 K C 0.676 177.262 176.600 -0.024 0.000 1.003 97 K CA -0.421 55.849 56.287 -0.028 0.000 0.957 97 K CB 0.572 33.051 32.500 -0.034 0.000 0.939 97 K HN 0.162 nan 8.250 nan 0.000 0.482 98 I N 2.504 123.060 120.570 -0.023 0.000 2.533 98 I HA -0.098 4.071 4.170 -0.001 0.000 0.284 98 I C 1.376 177.485 176.117 -0.013 0.000 1.109 98 I CA -0.135 61.157 61.300 -0.014 0.000 1.412 98 I CB 0.275 38.268 38.000 -0.012 0.000 1.396 98 I HN 0.693 nan 8.210 nan 0.000 0.543 99 C N 3.849 123.149 119.300 -0.001 0.000 3.104 99 C HA 0.797 5.257 4.460 -0.001 0.000 0.284 99 C C 0.550 175.565 174.990 0.041 0.000 1.326 99 C CA -0.355 58.666 59.018 0.005 0.000 1.725 99 C CB -1.212 26.521 27.740 -0.013 0.000 2.156 99 C HN 0.817 nan 8.230 nan 0.000 0.638 100 A N 1.279 124.129 122.820 0.050 0.000 2.572 100 A HA 0.635 4.955 4.320 -0.001 0.000 0.303 100 A C -1.298 176.289 177.584 0.006 0.000 1.059 100 A CA -0.010 52.074 52.037 0.080 0.000 0.788 100 A CB 0.247 19.327 19.000 0.133 0.000 1.282 100 A HN 0.433 nan 8.150 nan 0.000 0.397 101 N N 1.266 119.959 118.700 -0.011 0.000 3.151 101 N HA 0.459 5.199 4.740 -0.001 0.000 0.219 101 N C -1.187 174.323 175.510 -0.002 0.000 1.434 101 N CA -0.155 52.866 53.050 -0.048 0.000 0.767 101 N CB 0.343 38.856 38.487 0.044 0.000 1.564 101 N HN 1.022 nan 8.380 nan 0.000 0.612 102 H N -0.524 118.610 119.070 0.106 0.000 2.985 102 H HA 0.547 5.103 4.556 -0.001 0.000 0.360 102 H C -1.246 174.126 175.328 0.074 0.000 1.221 102 H CA -0.746 55.347 56.048 0.076 0.000 1.121 102 H CB 0.200 30.088 29.762 0.210 0.000 1.854 102 H HN 0.041 nan 8.280 nan 0.000 0.551 103 Y N 0.275 120.773 120.300 0.331 0.000 2.300 103 Y HA 0.320 4.869 4.550 -0.001 0.000 0.328 103 Y C 0.601 176.654 175.900 0.256 0.000 1.270 103 Y CA -0.730 57.500 58.100 0.216 0.000 1.352 103 Y CB 0.710 39.244 38.460 0.123 0.000 1.286 103 Y HN 0.507 nan 8.280 nan 0.000 0.536 104 I N 2.473 123.241 120.570 0.329 0.000 2.315 104 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 104 I C 0.218 176.381 176.117 0.076 0.000 1.006 104 I CA -0.524 60.860 61.300 0.140 0.000 1.265 104 I CB 0.802 38.735 38.000 -0.112 0.000 1.387 104 I HN 0.616 nan 8.210 nan 0.000 0.475 105 T N 2.509 117.116 114.554 0.089 0.000 2.923 105 T HA 0.425 4.774 4.350 -0.001 0.000 0.281 105 T C -2.020 172.694 174.700 0.024 0.000 0.995 105 T CA -1.860 60.280 62.100 0.066 0.000 0.985 105 T CB 1.778 70.725 68.868 0.131 0.000 1.114 105 T HN 0.216 nan 8.240 nan 0.000 0.548 106 P HA 0.026 nan 4.420 nan 0.000 0.214 106 P C 0.606 177.919 177.300 0.022 0.000 1.163 106 P CA 0.788 63.890 63.100 0.003 0.000 0.883 106 P CB -0.057 31.647 31.700 0.007 0.000 0.788 107 M N -0.209 119.424 119.600 0.055 0.000 3.436 107 M HA 0.238 4.718 4.480 -0.001 0.000 0.240 107 M C -0.165 176.174 176.300 0.065 0.000 1.469 107 M CA 0.608 55.947 55.300 0.065 0.000 1.622 107 M CB -1.133 31.525 32.600 0.098 0.000 1.098 107 M HN -0.079 nan 8.290 nan 0.000 0.568 108 M N 2.042 121.683 119.600 0.067 0.000 2.534 108 M HA 0.538 5.017 4.480 -0.001 0.000 0.280 108 M C -1.847 174.531 176.300 0.131 0.000 1.217 108 M CA -0.341 55.027 55.300 0.113 0.000 0.893 108 M CB 2.216 34.904 32.600 0.147 0.000 1.730 108 M HN 0.416 nan 8.290 nan 0.000 0.483 109 E N 3.365 123.652 120.200 0.144 0.000 2.398 109 E HA 0.310 4.660 4.350 -0.001 0.000 0.280 109 E C -2.266 174.306 176.600 -0.048 0.000 1.122 109 E CA -0.778 55.667 56.400 0.075 0.000 0.873 109 E CB 0.896 30.613 29.700 0.028 0.000 1.294 109 E HN 0.768 nan 8.360 nan 0.000 0.435 110 L N 1.106 122.199 121.223 -0.217 0.000 2.275 110 L HA 0.514 4.854 4.340 -0.001 0.000 0.288 110 L C 0.087 176.978 176.870 0.035 0.000 1.046 110 L CA -0.637 54.078 54.840 -0.208 0.000 0.805 110 L CB 0.761 42.374 42.059 -0.743 0.000 1.193 110 L HN 0.351 nan 8.230 nan 0.000 0.426 111 K N 4.313 124.869 120.400 0.261 0.000 2.450 111 K HA 0.440 4.760 4.320 -0.001 0.000 0.257 111 K C -2.561 174.268 176.600 0.381 0.000 0.953 111 K CA -1.993 54.459 56.287 0.275 0.000 0.844 111 K CB 1.568 34.172 32.500 0.174 0.000 1.103 111 K HN 0.197 nan 8.250 nan 0.000 0.429 112 P HA -0.143 nan 4.420 nan 0.000 0.264 112 P C -0.381 176.957 177.300 0.062 0.000 1.173 112 P CA 0.151 63.361 63.100 0.185 0.000 0.761 112 P CB 0.359 32.134 31.700 0.125 0.000 0.794 113 N N 2.634 121.296 118.700 -0.064 0.000 3.193 113 N HA 0.238 4.977 4.740 -0.001 0.000 0.312 113 N C 0.908 176.383 175.510 -0.058 0.000 1.261 113 N CA 0.725 53.728 53.050 -0.078 0.000 1.208 113 N CB -1.046 37.309 38.487 -0.220 0.000 1.471 113 N HN 0.466 nan 8.380 nan 0.000 0.548 114 A N 0.372 123.188 122.820 -0.007 0.000 5.078 114 A HA -0.253 4.067 4.320 -0.001 0.000 0.342 114 A C 1.147 178.712 177.584 -0.031 0.000 1.749 114 A CA 1.380 53.416 52.037 -0.002 0.000 0.700 114 A CB -2.118 16.891 19.000 0.014 0.000 1.446 114 A HN 0.704 nan 8.150 nan 0.000 0.395 115 G N -1.271 107.503 108.800 -0.043 0.000 2.539 115 G HA2 0.584 4.543 3.960 -0.001 0.000 0.258 115 G HA3 0.584 4.543 3.960 -0.001 0.000 0.258 115 G C 0.409 175.247 174.900 -0.103 0.000 1.202 115 G CA 1.559 46.624 45.100 -0.059 0.000 0.851 115 G HN 2.583 nan 8.290 nan 0.000 0.556 116 S N -0.575 115.061 115.700 -0.105 0.000 3.349 116 S HA -0.184 4.286 4.470 -0.001 0.000 0.854 116 S C 0.513 174.992 174.600 -0.202 0.000 1.140 116 S CA 0.834 58.946 58.200 -0.147 0.000 1.044 116 S CB -0.255 62.838 63.200 -0.178 0.000 0.716 116 S HN 1.280 nan 8.310 nan 0.000 0.271 117 D N 2.463 122.722 120.400 -0.235 0.000 2.500 117 D HA 0.123 4.763 4.640 -0.001 0.000 0.217 117 D C 1.042 177.019 176.300 -0.538 0.000 1.159 117 D CA -0.258 53.525 54.000 -0.363 0.000 0.828 117 D CB -0.083 40.599 40.800 -0.197 0.000 1.039 117 D HN 0.571 nan 8.370 nan 0.000 0.512 118 R N 0.851 121.142 120.500 -0.348 0.000 2.323 118 R HA 0.386 4.726 4.340 -0.001 0.000 0.198 118 R C 0.664 176.760 176.300 -0.341 0.000 0.988 118 R CA 0.508 56.463 56.100 -0.242 0.000 1.041 118 R CB 0.335 30.576 30.300 -0.098 0.000 0.926 118 R HN 0.159 nan 8.270 nan 0.000 0.476 119 A N 0.037 122.481 122.820 -0.626 0.000 2.475 119 A HA 0.705 5.024 4.320 -0.001 0.000 0.301 119 A C -1.804 175.355 177.584 -0.709 0.000 1.059 119 A CA -0.842 50.847 52.037 -0.580 0.000 0.710 119 A CB 0.940 19.691 19.000 -0.416 0.000 1.288 119 A HN 0.276 nan 8.150 nan 0.000 0.408 120 W N 0.597 121.970 121.300 0.121 0.000 2.950 120 W HA 0.621 5.280 4.660 -0.001 0.000 0.340 120 W C -0.080 176.587 176.519 0.247 0.000 1.139 120 W CA -0.876 56.567 57.345 0.164 0.000 1.188 120 W CB 1.636 31.215 29.460 0.198 0.000 1.426 120 W HN 0.770 nan 8.180 nan 0.000 0.531 121 V N -0.010 120.181 119.914 0.463 0.000 3.177 121 V HA 1.001 5.121 4.120 -0.001 0.000 0.319 121 V C -1.160 175.278 176.094 0.573 0.000 1.125 121 V CA -1.135 61.385 62.300 0.367 0.000 1.029 121 V CB 1.829 33.782 31.823 0.216 0.000 1.119 121 V HN 1.047 nan 8.190 nan 0.000 0.452 122 W N 0.010 121.372 121.300 0.103 0.000 3.138 122 W HA 0.505 5.165 4.660 -0.001 0.000 0.332 122 W C -1.934 174.597 176.519 0.021 0.000 1.090 122 W CA -0.640 56.730 57.345 0.041 0.000 1.091 122 W CB 0.580 30.042 29.460 0.003 0.000 1.445 122 W HN 0.927 nan 8.180 nan 0.000 0.559 123 N N 0.223 119.027 118.700 0.173 0.000 2.430 123 N HA 0.773 5.512 4.740 -0.001 0.000 0.298 123 N C -1.435 174.072 175.510 -0.005 0.000 1.130 123 N CA -0.464 52.571 53.050 -0.026 0.000 0.894 123 N CB 1.857 40.304 38.487 -0.066 0.000 1.209 123 N HN 0.495 nan 8.380 nan 0.000 0.503 124 T N 1.567 116.043 114.554 -0.131 0.000 2.949 124 T HA 0.210 4.559 4.350 -0.001 0.000 0.300 124 T C 0.400 175.052 174.700 -0.081 0.000 0.988 124 T CA -0.540 61.470 62.100 -0.151 0.000 0.993 124 T CB 0.937 69.630 68.868 -0.291 0.000 0.984 124 T HN 0.507 nan 8.240 nan 0.000 0.442 125 H N 1.628 120.734 119.070 0.061 0.000 2.489 125 H HA 0.180 4.735 4.556 -0.001 0.000 0.295 125 H C 0.989 176.364 175.328 0.079 0.000 1.082 125 H CA 0.879 56.966 56.048 0.065 0.000 1.295 125 H CB 0.318 30.121 29.762 0.068 0.000 1.380 125 H HN 0.687 nan 8.280 nan 0.000 0.548 126 A N 1.059 124.000 122.820 0.202 0.000 2.541 126 A HA 0.271 4.590 4.320 -0.001 0.000 0.285 126 A C -1.277 176.446 177.584 0.233 0.000 1.058 126 A CA -0.762 51.392 52.037 0.195 0.000 0.886 126 A CB 1.264 20.372 19.000 0.180 0.000 1.411 126 A HN 0.104 nan 8.150 nan 0.000 0.403 127 D N 0.603 121.151 120.400 0.248 0.000 2.340 127 D HA 0.657 5.297 4.640 -0.001 0.000 0.251 127 D C -0.461 176.059 176.300 0.366 0.000 1.080 127 D CA -0.030 54.169 54.000 0.333 0.000 0.971 127 D CB 0.768 41.746 40.800 0.297 0.000 1.137 127 D HN 0.265 nan 8.370 nan 0.000 0.475 128 F N 1.282 121.290 119.950 0.096 0.000 2.777 128 F HA 0.440 4.967 4.527 -0.001 0.000 0.361 128 F C 1.093 176.908 175.800 0.026 0.000 1.254 128 F CA -0.323 57.703 58.000 0.044 0.000 1.181 128 F CB 0.095 39.101 39.000 0.010 0.000 1.082 128 F HN 0.452 nan 8.300 nan 0.000 0.510 129 A N -0.667 122.186 122.820 0.055 0.000 1.969 129 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 129 A C 1.515 179.027 177.584 -0.119 0.000 1.169 129 A CA 1.865 53.893 52.037 -0.015 0.000 0.635 129 A CB -0.237 18.778 19.000 0.025 0.000 0.810 129 A HN 0.294 nan 8.150 nan 0.000 0.445 130 D N -0.278 120.021 120.400 -0.169 0.000 2.427 130 D HA 0.176 4.815 4.640 -0.001 0.000 0.224 130 D C -0.316 175.752 176.300 -0.385 0.000 1.157 130 D CA 0.057 53.935 54.000 -0.203 0.000 0.828 130 D CB -0.115 40.616 40.800 -0.115 0.000 0.974 130 D HN 0.555 nan 8.370 nan 0.000 0.498 131 E N -0.341 119.395 120.200 -0.773 0.000 2.539 131 E HA -0.224 4.126 4.350 -0.001 0.000 0.253 131 E C -0.450 175.518 176.600 -1.053 0.000 1.145 131 E CA 0.317 55.840 56.400 -1.463 0.000 0.738 131 E CB -1.724 27.578 29.700 -0.663 0.000 1.308 131 E HN 0.219 nan 8.360 nan 0.000 0.409 132 C N 0.119 119.065 119.300 -0.589 0.000 2.516 132 C HA 0.310 4.769 4.460 -0.001 0.000 0.338 132 C C -2.500 172.611 174.990 0.201 0.000 1.132 132 C CA -1.833 57.169 59.018 -0.027 0.000 1.310 132 C CB 1.038 28.756 27.740 -0.037 0.000 1.898 132 C HN 0.008 nan 8.230 nan 0.000 0.452 133 P HA 0.108 nan 4.420 nan 0.000 0.256 133 P C -0.857 176.559 177.300 0.193 0.000 1.189 133 P CA 0.859 64.153 63.100 0.323 0.000 0.808 133 P CB -0.031 31.802 31.700 0.222 0.000 0.793 134 K N 4.878 125.387 120.400 0.181 0.000 2.427 134 K HA 0.402 4.721 4.320 -0.001 0.000 0.252 134 K C -2.794 173.875 176.600 0.116 0.000 0.931 134 K CA -2.348 54.012 56.287 0.122 0.000 0.793 134 K CB 2.078 34.631 32.500 0.089 0.000 1.211 134 K HN 0.079 nan 8.250 nan 0.000 0.426 135 P HA 0.121 nan 4.420 nan 0.000 0.273 135 P C -1.123 176.208 177.300 0.051 0.000 1.319 135 P CA 0.025 63.173 63.100 0.081 0.000 0.885 135 P CB 0.502 32.249 31.700 0.078 0.000 1.015 136 E N 2.372 122.594 120.200 0.036 0.000 2.183 136 E HA 0.473 4.823 4.350 -0.001 0.000 0.271 136 E C -1.116 175.446 176.600 -0.064 0.000 0.919 136 E CA -0.711 55.695 56.400 0.010 0.000 0.781 136 E CB 1.032 30.757 29.700 0.042 0.000 1.140 136 E HN 0.252 nan 8.360 nan 0.000 0.402 137 L N 6.021 127.212 121.223 -0.054 0.000 2.335 137 L HA 0.418 4.758 4.340 -0.001 0.000 0.268 137 L C -1.168 175.665 176.870 -0.062 0.000 1.037 137 L CA -0.360 54.415 54.840 -0.109 0.000 0.895 137 L CB 0.049 42.046 42.059 -0.103 0.000 1.266 137 L HN 0.523 nan 8.230 nan 0.000 0.439 138 L N 4.045 125.051 121.223 -0.363 0.000 2.642 138 L HA 0.863 5.202 4.340 -0.001 0.000 0.229 138 L C 0.122 176.781 176.870 -0.352 0.000 1.179 138 L CA -0.682 53.905 54.840 -0.422 0.000 0.834 138 L CB 0.857 42.325 42.059 -0.985 0.000 1.515 138 L HN 0.657 nan 8.230 nan 0.000 0.512 139 A N 0.970 123.561 122.820 -0.382 0.000 2.549 139 A HA 0.493 4.812 4.320 -0.001 0.000 0.306 139 A C -1.417 176.140 177.584 -0.045 0.000 1.053 139 A CA -0.360 51.542 52.037 -0.226 0.000 0.892 139 A CB 0.666 19.269 19.000 -0.662 0.000 1.329 139 A HN 0.585 nan 8.150 nan 0.000 0.388 140 I N 2.187 122.878 120.570 0.202 0.000 2.603 140 I HA 0.817 4.986 4.170 -0.001 0.000 0.300 140 I C -0.208 175.808 176.117 -0.168 0.000 1.017 140 I CA -0.959 60.379 61.300 0.063 0.000 1.098 140 I CB 1.442 39.509 38.000 0.111 0.000 1.279 140 I HN 0.818 nan 8.210 nan 0.000 0.437 141 R N 6.202 126.509 120.500 -0.322 0.000 2.621 141 R HA 0.526 4.865 4.340 -0.001 0.000 0.292 141 R C -2.090 173.939 176.300 -0.451 0.000 0.969 141 R CA -0.429 55.479 56.100 -0.321 0.000 0.887 141 R CB 1.421 31.587 30.300 -0.225 0.000 1.180 141 R HN 0.526 nan 8.270 nan 0.000 0.450 142 F N 2.635 122.551 119.950 -0.057 0.000 2.541 142 F HA 0.289 4.816 4.527 -0.001 0.000 0.331 142 F C 1.264 177.056 175.800 -0.014 0.000 1.057 142 F CA -0.963 57.030 58.000 -0.012 0.000 0.975 142 F CB 0.860 39.883 39.000 0.038 0.000 1.246 142 F HN 0.425 nan 8.300 nan 0.000 0.484 143 L N 1.364 122.716 121.223 0.214 0.000 1.971 143 L HA -0.113 4.227 4.340 -0.001 0.000 0.215 143 L C 0.294 177.220 176.870 0.093 0.000 1.072 143 L CA 2.006 56.915 54.840 0.114 0.000 0.758 143 L CB -0.593 41.527 42.059 0.102 0.000 0.889 143 L HN 0.481 nan 8.230 nan 0.000 0.433 144 N N -1.399 117.370 118.700 0.115 0.000 2.314 144 N HA 0.343 5.082 4.740 -0.001 0.000 0.304 144 N C 0.770 176.327 175.510 0.078 0.000 1.073 144 N CA 0.367 53.462 53.050 0.074 0.000 0.822 144 N CB 1.716 40.239 38.487 0.061 0.000 1.280 144 N HN 0.214 nan 8.380 nan 0.000 0.489 145 A N 1.774 124.619 122.820 0.040 0.000 1.986 145 A HA -0.257 4.063 4.320 -0.001 0.000 0.220 145 A C 1.636 179.261 177.584 0.069 0.000 1.171 145 A CA 1.902 53.954 52.037 0.025 0.000 0.640 145 A CB -0.403 18.594 19.000 -0.005 0.000 0.811 145 A HN 0.785 nan 8.150 nan 0.000 0.451 146 E N 0.206 120.444 120.200 0.063 0.000 2.274 146 E HA -0.097 4.252 4.350 -0.001 0.000 0.194 146 E C 1.499 178.140 176.600 0.067 0.000 0.996 146 E CA 1.099 57.540 56.400 0.069 0.000 0.840 146 E CB -0.562 29.169 29.700 0.051 0.000 0.772 146 E HN 0.556 nan 8.360 nan 0.000 0.491 147 N N 0.791 119.524 118.700 0.055 0.000 2.244 147 N HA -0.019 4.720 4.740 -0.001 0.000 0.183 147 N C 1.673 177.103 175.510 -0.134 0.000 1.016 147 N CA 1.399 54.450 53.050 0.002 0.000 0.866 147 N CB -0.164 38.343 38.487 0.033 0.000 0.980 147 N HN 0.359 nan 8.380 nan 0.000 0.430 148 A N 1.256 124.080 122.820 0.007 0.000 1.933 148 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 148 A C 2.176 180.041 177.584 0.467 0.000 1.175 148 A CA 1.098 53.315 52.037 0.299 0.000 0.628 148 A CB -0.279 18.949 19.000 0.380 0.000 0.814 148 A HN 0.181 nan 8.150 nan 0.000 0.444 149 Q N 0.116 120.096 119.800 0.301 0.000 2.046 149 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 149 Q C 1.921 177.893 176.000 -0.048 0.000 0.975 149 Q CA 1.683 57.572 55.803 0.143 0.000 0.836 149 Q CB -0.445 28.362 28.738 0.115 0.000 0.896 149 Q HN 0.731 nan 8.270 nan 0.000 0.428 150 K N -0.248 120.132 120.400 -0.034 0.000 2.218 150 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 150 K C 1.879 178.253 176.600 -0.376 0.000 1.046 150 K CA 1.127 57.361 56.287 -0.089 0.000 0.933 150 K CB -0.208 32.336 32.500 0.074 0.000 0.728 150 K HN 0.088 nan 8.250 nan 0.000 0.454 151 F N 1.982 121.589 119.950 -0.571 0.000 2.123 151 F HA -0.028 4.498 4.527 -0.001 0.000 0.289 151 F C 2.258 177.713 175.800 -0.575 0.000 1.099 151 F CA 1.133 58.610 58.000 -0.872 0.000 1.234 151 F CB -0.239 38.374 39.000 -0.645 0.000 1.034 151 F HN -0.253 nan 8.300 nan 0.000 0.479 152 K N -0.330 119.672 120.400 -0.663 0.000 2.074 152 K HA -0.236 4.084 4.320 -0.001 0.000 0.209 152 K C 2.257 178.519 176.600 -0.564 0.000 1.048 152 K CA 1.981 57.753 56.287 -0.859 0.000 0.926 152 K CB -0.708 31.151 32.500 -1.069 0.000 0.713 152 K HN 0.412 nan 8.250 nan 0.000 0.444 153 T N 0.422 114.725 114.554 -0.418 0.000 2.622 153 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 153 T C 1.854 176.356 174.700 -0.330 0.000 1.047 153 T CA 2.017 63.937 62.100 -0.300 0.000 1.159 153 T CB -0.127 68.617 68.868 -0.206 0.000 0.863 153 T HN 0.169 nan 8.240 nan 0.000 0.422 154 K N -0.212 119.933 120.400 -0.426 0.000 2.211 154 K HA 0.088 4.407 4.320 -0.001 0.000 0.203 154 K C 1.782 178.127 176.600 -0.425 0.000 1.050 154 K CA 0.975 57.022 56.287 -0.399 0.000 0.945 154 K CB -0.627 31.566 32.500 -0.512 0.000 0.732 154 K HN 0.500 nan 8.250 nan 0.000 0.451 155 F N 0.624 120.133 119.950 -0.735 0.000 2.234 155 F HA -0.052 4.474 4.527 -0.001 0.000 0.296 155 F C 2.085 177.597 175.800 -0.479 0.000 1.089 155 F CA 1.210 58.778 58.000 -0.719 0.000 1.343 155 F CB 0.051 38.355 39.000 -1.160 0.000 1.040 155 F HN 0.049 nan 8.300 nan 0.000 0.498 156 E N 0.963 120.988 120.200 -0.293 0.000 2.016 156 E HA -0.225 4.124 4.350 -0.001 0.000 0.190 156 E C 2.095 178.549 176.600 -0.244 0.000 0.985 156 E CA 1.845 58.104 56.400 -0.236 0.000 0.802 156 E CB -0.545 29.034 29.700 -0.202 0.000 0.762 156 E HN 0.628 nan 8.360 nan 0.000 0.448 157 E N -0.542 119.524 120.200 -0.222 0.000 2.331 157 E HA -0.205 4.145 4.350 -0.001 0.000 0.199 157 E C 2.050 178.535 176.600 -0.192 0.000 1.008 157 E CA 1.145 57.440 56.400 -0.175 0.000 0.843 157 E CB -0.515 29.097 29.700 -0.146 0.000 0.761 157 E HN 0.295 nan 8.360 nan 0.000 0.507 158 C N 0.890 120.027 119.300 -0.271 0.000 2.504 158 C HA 0.166 4.626 4.460 -0.001 0.000 0.279 158 C C 2.698 177.491 174.990 -0.328 0.000 1.358 158 C CA 0.321 59.166 59.018 -0.289 0.000 1.747 158 C CB -0.754 26.767 27.740 -0.365 0.000 2.037 158 C HN 0.417 nan 8.230 nan 0.000 0.503 159 R N 1.539 121.797 120.500 -0.403 0.000 2.148 159 R HA -0.063 4.277 4.340 -0.001 0.000 0.223 159 R C 2.160 178.346 176.300 -0.190 0.000 1.088 159 R CA 1.423 57.320 56.100 -0.339 0.000 0.985 159 R CB -0.606 29.497 30.300 -0.328 0.000 0.880 159 R HN 0.616 nan 8.270 nan 0.000 0.451 160 K N 0.873 121.174 120.400 -0.165 0.000 2.007 160 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 160 K C 1.788 178.327 176.600 -0.101 0.000 1.047 160 K CA 1.438 57.657 56.287 -0.114 0.000 0.937 160 K CB -0.205 32.233 32.500 -0.104 0.000 0.718 160 K HN 0.139 nan 8.250 nan 0.000 0.438 161 E N 0.304 120.437 120.200 -0.111 0.000 2.284 161 E HA -0.202 4.147 4.350 -0.001 0.000 0.200 161 E C 1.675 178.225 176.600 -0.084 0.000 1.008 161 E CA 1.213 57.559 56.400 -0.091 0.000 0.829 161 E CB -0.009 29.635 29.700 -0.095 0.000 0.744 161 E HN 0.444 nan 8.360 nan 0.000 0.491 162 I N -0.509 120.003 120.570 -0.096 0.000 3.265 162 I HA -0.068 4.101 4.170 -0.001 0.000 0.282 162 I C 2.312 178.389 176.117 -0.067 0.000 1.207 162 I CA 0.298 61.547 61.300 -0.084 0.000 1.449 162 I CB 0.013 37.956 38.000 -0.096 0.000 1.121 162 I HN 0.075 nan 8.210 nan 0.000 0.442 163 E N 1.446 121.606 120.200 -0.066 0.000 2.158 163 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 163 E C 1.844 178.417 176.600 -0.045 0.000 0.982 163 E CA 0.940 57.311 56.400 -0.049 0.000 0.823 163 E CB 0.250 29.923 29.700 -0.046 0.000 0.766 163 E HN 0.453 nan 8.360 nan 0.000 0.468 164 E N 0.537 120.707 120.200 -0.050 0.000 2.046 164 E HA -0.177 4.172 4.350 -0.001 0.000 0.190 164 E C 2.192 178.767 176.600 -0.042 0.000 0.982 164 E CA 0.493 56.866 56.400 -0.044 0.000 0.800 164 E CB -0.162 29.510 29.700 -0.046 0.000 0.756 164 E HN 0.138 nan 8.360 nan 0.000 0.449 165 R N 1.830 122.301 120.500 -0.048 0.000 2.179 165 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 165 R C 1.142 177.417 176.300 -0.043 0.000 1.119 165 R CA 1.512 57.584 56.100 -0.047 0.000 0.915 165 R CB -0.553 29.714 30.300 -0.055 0.000 0.870 165 R HN 0.066 nan 8.270 nan 0.000 0.432 166 E N 2.521 122.694 120.200 -0.045 0.000 2.562 166 E HA -0.102 4.248 4.350 -0.001 0.000 0.241 166 E C -0.639 175.942 176.600 -0.032 0.000 1.136 166 E CA 0.448 56.824 56.400 -0.039 0.000 0.952 166 E CB 0.147 29.825 29.700 -0.037 0.000 0.975 166 E HN 0.178 nan 8.360 nan 0.000 0.494 167 K N 0.000 120.382 120.400 -0.030 0.000 2.780 167 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 167 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 167 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543