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 3k44_1_C DATA FIRST_RESID 41 DATA SEQUENCE EQELATKMLQ IQSKRFYLDV KQNRRGRFIK VAEIGADGRR SQIYLALSTA DATA SEQUENCE AEFRDHLSSF SDYYASLGPP NTDNLPEDGK LKSEMMIKDY RRYYLDLKEN DATA SEQUENCE ARGRFLRVSQ TITRGGPRSQ IALPAQGMIE FRDALTDLLE EFGAN 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.615 176.600 0.025 0.000 1.382 41 E CA 0.000 56.435 56.400 0.058 0.000 0.976 41 E CB 0.000 29.753 29.700 0.089 0.000 0.812 42 Q N 3.371 123.171 119.800 -0.000 0.000 2.274 42 Q HA 0.422 4.761 4.340 -0.001 0.000 0.260 42 Q C -0.485 175.462 176.000 -0.088 0.000 0.974 42 Q CA -0.880 54.903 55.803 -0.032 0.000 0.876 42 Q CB 2.382 31.104 28.738 -0.026 0.000 1.297 42 Q HN 0.418 nan 8.270 nan 0.000 0.446 43 E N 3.119 123.269 120.200 -0.084 0.000 2.081 43 E HA 0.100 4.450 4.350 -0.001 0.000 0.281 43 E C -0.398 176.121 176.600 -0.136 0.000 0.986 43 E CA -0.381 55.944 56.400 -0.125 0.000 0.796 43 E CB 0.763 30.416 29.700 -0.078 0.000 1.085 43 E HN 0.687 nan 8.360 nan 0.000 0.398 44 L N 3.919 124.999 121.223 -0.238 0.000 2.162 44 L HA 0.277 4.616 4.340 -0.001 0.000 0.205 44 L C 0.589 177.351 176.870 -0.181 0.000 1.086 44 L CA 1.093 55.773 54.840 -0.268 0.000 0.778 44 L CB -0.162 41.529 42.059 -0.612 0.000 0.928 44 L HN 0.603 nan 8.230 nan 0.000 0.446 45 A N -2.374 120.317 122.820 -0.215 0.000 2.608 45 A HA 0.725 5.044 4.320 -0.001 0.000 0.292 45 A C -0.836 176.711 177.584 -0.061 0.000 1.066 45 A CA -0.442 51.562 52.037 -0.055 0.000 0.676 45 A CB 0.909 19.961 19.000 0.086 0.000 1.277 45 A HN -0.093 nan 8.150 nan 0.000 0.413 46 T N 1.788 116.340 114.554 -0.003 0.000 2.909 46 T HA 0.632 4.982 4.350 -0.001 0.000 0.299 46 T C -1.073 173.640 174.700 0.021 0.000 1.073 46 T CA -0.708 61.400 62.100 0.014 0.000 0.999 46 T CB 1.592 70.489 68.868 0.048 0.000 1.098 46 T HN 0.536 nan 8.240 nan 0.000 0.477 47 K N 2.375 122.780 120.400 0.010 0.000 2.378 47 K HA 0.536 4.855 4.320 -0.001 0.000 0.252 47 K C -1.069 175.513 176.600 -0.031 0.000 0.931 47 K CA -0.865 55.407 56.287 -0.025 0.000 0.794 47 K CB 2.636 35.088 32.500 -0.081 0.000 1.181 47 K HN 0.436 nan 8.250 nan 0.000 0.425 48 M N 3.876 123.437 119.600 -0.066 0.000 2.383 48 M HA 0.396 4.875 4.480 -0.001 0.000 0.325 48 M C -1.857 174.359 176.300 -0.140 0.000 1.092 48 M CA -1.011 54.177 55.300 -0.186 0.000 0.961 48 M CB 1.151 33.642 32.600 -0.181 0.000 1.672 48 M HN 0.387 nan 8.290 nan 0.000 0.438 49 L N 4.106 125.250 121.223 -0.131 0.000 2.386 49 L HA 0.513 4.853 4.340 -0.001 0.000 0.271 49 L C -0.374 176.509 176.870 0.021 0.000 0.993 49 L CA -0.218 54.606 54.840 -0.025 0.000 0.819 49 L CB 2.141 44.216 42.059 0.026 0.000 1.294 49 L HN 0.664 nan 8.230 nan 0.000 0.414 50 Q N 3.832 123.648 119.800 0.026 0.000 2.347 50 Q HA 0.646 4.986 4.340 -0.001 0.000 0.262 50 Q C -1.183 174.870 176.000 0.087 0.000 0.980 50 Q CA -0.242 55.590 55.803 0.047 0.000 0.867 50 Q CB 2.149 30.895 28.738 0.014 0.000 1.242 50 Q HN 0.482 nan 8.270 nan 0.000 0.453 51 I N 2.304 122.965 120.570 0.151 0.000 2.478 51 I HA 0.102 4.272 4.170 -0.001 0.000 0.287 51 I C 0.031 176.227 176.117 0.132 0.000 1.042 51 I CA -0.523 60.864 61.300 0.145 0.000 1.067 51 I CB 1.911 40.012 38.000 0.168 0.000 1.233 51 I HN 0.670 nan 8.210 nan 0.000 0.431 52 Q N 5.360 125.209 119.800 0.083 0.000 2.402 52 Q HA -0.331 4.008 4.340 -0.001 0.000 0.356 52 Q C 0.801 176.832 176.000 0.052 0.000 1.344 52 Q CA 0.937 56.778 55.803 0.064 0.000 1.062 52 Q CB -0.427 28.350 28.738 0.066 0.000 1.268 52 Q HN 1.176 nan 8.270 nan 0.000 0.383 53 S N -2.869 112.855 115.700 0.041 0.000 2.691 53 S HA -0.262 4.207 4.470 -0.001 0.000 0.262 53 S C -0.007 174.596 174.600 0.004 0.000 1.284 53 S CA 1.694 59.906 58.200 0.019 0.000 1.372 53 S CB -1.184 62.022 63.200 0.010 0.000 1.693 53 S HN 0.688 nan 8.310 nan 0.000 0.647 54 K N 1.081 121.494 120.400 0.021 0.000 2.168 54 K HA 0.728 5.047 4.320 -0.001 0.000 0.239 54 K C 0.037 176.599 176.600 -0.063 0.000 0.999 54 K CA -0.993 55.259 56.287 -0.059 0.000 0.900 54 K CB 0.935 33.353 32.500 -0.137 0.000 1.111 54 K HN 0.330 nan 8.250 nan 0.000 0.452 55 R N 0.546 120.920 120.500 -0.210 0.000 2.711 55 R HA 0.484 4.824 4.340 -0.001 0.000 0.284 55 R C -0.983 175.052 176.300 -0.442 0.000 0.968 55 R CA -0.656 55.318 56.100 -0.210 0.000 0.924 55 R CB 1.145 31.322 30.300 -0.205 0.000 1.162 55 R HN 0.435 nan 8.270 nan 0.000 0.465 56 F N 1.322 121.158 119.950 -0.190 0.000 2.551 56 F HA 0.430 4.956 4.527 -0.001 0.000 0.316 56 F C -0.667 174.944 175.800 -0.315 0.000 1.089 56 F CA -0.790 57.157 58.000 -0.089 0.000 0.915 56 F CB 1.524 40.593 39.000 0.114 0.000 1.186 56 F HN 0.333 nan 8.300 nan 0.000 0.456 57 Y N 3.029 123.436 120.300 0.177 0.000 2.341 57 Y HA 0.610 5.159 4.550 -0.000 0.000 0.338 57 Y C -0.955 174.979 175.900 0.056 0.000 0.965 57 Y CA -1.028 57.117 58.100 0.075 0.000 1.108 57 Y CB 1.473 39.949 38.460 0.025 0.000 1.180 57 Y HN 0.279 nan 8.280 nan 0.000 0.458 58 L N 4.856 126.142 121.223 0.104 0.000 2.295 58 L HA 0.399 4.739 4.340 -0.001 0.000 0.281 58 L C -0.873 175.997 176.870 -0.001 0.000 1.018 58 L CA -0.427 54.418 54.840 0.008 0.000 0.841 58 L CB 0.759 42.729 42.059 -0.149 0.000 1.218 58 L HN 0.536 nan 8.230 nan 0.000 0.424 59 D N 2.751 123.143 120.400 -0.013 0.000 2.344 59 D HA 0.348 4.987 4.640 -0.001 0.000 0.239 59 D C -0.384 175.810 176.300 -0.177 0.000 1.064 59 D CA -0.294 53.660 54.000 -0.076 0.000 0.829 59 D CB 2.713 43.477 40.800 -0.060 0.000 1.129 59 D HN 0.051 nan 8.370 nan 0.000 0.506 60 V N 3.292 123.051 119.914 -0.260 0.000 2.461 60 V HA 0.275 4.394 4.120 -0.001 0.000 0.275 60 V C 0.559 176.349 176.094 -0.506 0.000 1.047 60 V CA -0.123 61.923 62.300 -0.424 0.000 0.955 60 V CB 0.734 32.184 31.823 -0.622 0.000 0.988 60 V HN 0.312 nan 8.190 nan 0.000 0.471 61 K N 3.742 123.727 120.400 -0.693 0.000 2.480 61 K HA 0.705 5.025 4.320 -0.001 0.000 0.258 61 K C -1.192 174.990 176.600 -0.696 0.000 0.990 61 K CA -0.945 54.907 56.287 -0.725 0.000 0.857 61 K CB 2.838 34.801 32.500 -0.895 0.000 1.384 61 K HN 0.612 nan 8.250 nan 0.000 0.446 62 Q N 1.376 120.981 119.800 -0.325 0.000 2.284 62 Q HA 0.261 4.601 4.340 -0.001 0.000 0.269 62 Q C -1.603 174.449 176.000 0.086 0.000 1.026 62 Q CA -0.476 55.285 55.803 -0.069 0.000 0.831 62 Q CB 2.138 30.835 28.738 -0.068 0.000 1.322 62 Q HN 0.871 nan 8.270 nan 0.000 0.419 63 N N 0.330 119.152 118.700 0.202 0.000 3.387 63 N HA 0.411 5.150 4.740 -0.001 0.000 0.322 63 N C -0.100 175.474 175.510 0.107 0.000 1.588 63 N CA -0.823 52.315 53.050 0.146 0.000 0.778 63 N CB 1.046 39.632 38.487 0.165 0.000 1.883 63 N HN 0.288 nan 8.380 nan 0.000 0.628 64 R N -0.406 120.136 120.500 0.070 0.000 2.328 64 R HA 0.096 4.435 4.340 -0.001 0.000 0.207 64 R C 1.193 177.520 176.300 0.046 0.000 1.056 64 R CA 0.768 56.897 56.100 0.048 0.000 1.016 64 R CB -0.087 30.231 30.300 0.030 0.000 0.872 64 R HN 0.336 nan 8.270 nan 0.000 0.471 65 R N 0.328 120.860 120.500 0.052 0.000 2.388 65 R HA 0.137 4.477 4.340 -0.001 0.000 0.247 65 R C 0.296 176.646 176.300 0.082 0.000 0.931 65 R CA 0.416 56.537 56.100 0.036 0.000 1.082 65 R CB 0.934 31.220 30.300 -0.023 0.000 1.135 65 R HN 0.286 nan 8.270 nan 0.000 0.525 66 G N 1.258 110.133 108.800 0.126 0.000 2.549 66 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.404 66 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.404 66 G C -1.151 173.904 174.900 0.260 0.000 1.292 66 G CA -0.844 44.348 45.100 0.154 0.000 0.935 66 G HN 0.258 nan 8.290 nan 0.000 0.512 67 R N -0.307 120.318 120.500 0.209 0.000 2.486 67 R HA 0.789 5.129 4.340 -0.001 0.000 0.286 67 R C -0.125 176.343 176.300 0.280 0.000 0.999 67 R CA -0.320 55.867 56.100 0.144 0.000 0.993 67 R CB 0.548 30.874 30.300 0.044 0.000 1.084 67 R HN 1.059 nan 8.270 nan 0.000 0.487 68 F N 0.728 120.695 119.950 0.028 0.000 2.773 68 F HA 0.520 5.046 4.527 -0.001 0.000 0.314 68 F C -1.536 174.291 175.800 0.044 0.000 1.160 68 F CA -1.305 56.733 58.000 0.065 0.000 0.920 68 F CB 1.014 40.087 39.000 0.123 0.000 1.323 68 F HN 0.177 nan 8.300 nan 0.000 0.457 69 I N 2.340 123.035 120.570 0.208 0.000 2.362 69 I HA 0.356 4.525 4.170 -0.001 0.000 0.289 69 I C -0.578 175.675 176.117 0.226 0.000 0.994 69 I CA -0.748 60.608 61.300 0.093 0.000 1.158 69 I CB 1.838 39.883 38.000 0.075 0.000 1.315 69 I HN 0.601 nan 8.210 nan 0.000 0.451 70 K N 6.266 126.732 120.400 0.111 0.000 2.183 70 K HA 0.594 4.914 4.320 -0.001 0.000 0.274 70 K C -1.353 175.232 176.600 -0.025 0.000 1.009 70 K CA -0.457 55.794 56.287 -0.059 0.000 0.888 70 K CB 1.454 33.905 32.500 -0.081 0.000 1.078 70 K HN 0.405 nan 8.250 nan 0.000 0.459 71 V N 3.370 123.272 119.914 -0.020 0.000 2.378 71 V HA 0.518 4.637 4.120 -0.001 0.000 0.288 71 V C -0.442 175.728 176.094 0.126 0.000 1.016 71 V CA -0.909 61.484 62.300 0.155 0.000 0.840 71 V CB 1.091 33.119 31.823 0.342 0.000 0.994 71 V HN 0.909 nan 8.190 nan 0.000 0.431 72 A N 3.962 126.891 122.820 0.182 0.000 2.337 72 A HA 0.827 5.147 4.320 -0.001 0.000 0.329 72 A C -0.411 177.273 177.584 0.166 0.000 1.146 72 A CA -0.587 51.534 52.037 0.141 0.000 0.800 72 A CB 1.288 20.347 19.000 0.098 0.000 1.220 72 A HN 0.839 nan 8.150 nan 0.000 0.472 73 E N 2.182 122.386 120.200 0.007 0.000 2.199 73 E HA 0.509 4.859 4.350 -0.001 0.000 0.269 73 E C -1.404 175.062 176.600 -0.223 0.000 0.899 73 E CA -0.657 55.554 56.400 -0.315 0.000 0.772 73 E CB 1.004 30.517 29.700 -0.311 0.000 1.155 73 E HN 0.473 nan 8.360 nan 0.000 0.408 74 I N 3.792 124.183 120.570 -0.298 0.000 2.330 74 I HA 0.288 4.457 4.170 -0.001 0.000 0.289 74 I C 0.924 176.906 176.117 -0.224 0.000 1.001 74 I CA -0.337 60.862 61.300 -0.168 0.000 1.193 74 I CB 0.515 38.483 38.000 -0.054 0.000 1.345 74 I HN 0.640 nan 8.210 nan 0.000 0.461 75 G N 4.005 112.711 108.800 -0.157 0.000 2.614 75 G HA2 0.289 4.248 3.960 -0.001 0.000 0.239 75 G HA3 0.289 4.248 3.960 -0.001 0.000 0.239 75 G C 1.010 175.853 174.900 -0.094 0.000 1.240 75 G CA 0.171 45.192 45.100 -0.131 0.000 0.842 75 G HN 0.775 nan 8.290 nan 0.000 0.584 76 A N 0.486 123.259 122.820 -0.078 0.000 2.024 76 A HA -0.106 4.214 4.320 -0.001 0.000 0.220 76 A C 1.891 179.450 177.584 -0.042 0.000 1.164 76 A CA 2.183 54.189 52.037 -0.050 0.000 0.643 76 A CB -0.215 18.760 19.000 -0.042 0.000 0.806 76 A HN 0.681 nan 8.150 nan 0.000 0.451 77 D N -2.999 117.372 120.400 -0.047 0.000 2.349 77 D HA 0.292 4.931 4.640 -0.001 0.000 0.214 77 D C 1.178 177.457 176.300 -0.034 0.000 1.063 77 D CA 1.006 54.984 54.000 -0.037 0.000 0.847 77 D CB -0.317 40.461 40.800 -0.038 0.000 0.933 77 D HN 0.772 nan 8.370 nan 0.000 0.513 78 G N 0.811 109.586 108.800 -0.042 0.000 2.213 78 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.226 78 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.226 78 G C 0.369 175.245 174.900 -0.040 0.000 0.992 78 G CA -0.100 44.979 45.100 -0.036 0.000 0.632 78 G HN 0.511 nan 8.290 nan 0.000 0.511 79 R N 1.221 121.694 120.500 -0.045 0.000 2.502 79 R HA 0.359 4.699 4.340 -0.001 0.000 0.292 79 R C 0.468 176.739 176.300 -0.047 0.000 0.998 79 R CA 0.266 56.341 56.100 -0.042 0.000 1.056 79 R CB 0.166 30.440 30.300 -0.043 0.000 0.939 79 R HN 0.391 nan 8.270 nan 0.000 0.411 80 R N 1.985 122.466 120.500 -0.032 0.000 2.368 80 R HA 0.310 4.650 4.340 -0.001 0.000 0.302 80 R C -0.674 175.618 176.300 -0.013 0.000 1.002 80 R CA -0.354 55.730 56.100 -0.027 0.000 0.929 80 R CB 1.802 32.092 30.300 -0.017 0.000 1.073 80 R HN 0.800 nan 8.270 nan 0.000 0.464 81 S N 1.790 117.485 115.700 -0.008 0.000 2.596 81 S HA 0.557 5.026 4.470 -0.001 0.000 0.270 81 S C -1.338 173.284 174.600 0.036 0.000 1.155 81 S CA -1.146 57.066 58.200 0.020 0.000 0.827 81 S CB 2.316 65.531 63.200 0.024 0.000 1.130 81 S HN 0.433 nan 8.310 nan 0.000 0.467 82 Q N 0.295 120.127 119.800 0.054 0.000 2.377 82 Q HA 0.766 5.106 4.340 -0.001 0.000 0.279 82 Q C -0.882 175.144 176.000 0.043 0.000 1.049 82 Q CA -0.597 55.217 55.803 0.019 0.000 0.825 82 Q CB 2.282 30.998 28.738 -0.037 0.000 1.401 82 Q HN 0.921 nan 8.270 nan 0.000 0.404 83 I N -2.822 117.741 120.570 -0.012 0.000 3.002 83 I HA 0.728 4.898 4.170 -0.001 0.000 0.310 83 I C -1.335 174.735 176.117 -0.079 0.000 1.087 83 I CA -1.197 60.156 61.300 0.088 0.000 1.017 83 I CB 2.010 40.111 38.000 0.168 0.000 1.226 83 I HN 0.530 nan 8.210 nan 0.000 0.443 84 Y N 2.745 123.170 120.300 0.208 0.000 2.442 84 Y HA 0.735 5.285 4.550 -0.001 0.000 0.344 84 Y C -0.846 175.197 175.900 0.239 0.000 0.976 84 Y CA -0.747 57.482 58.100 0.215 0.000 1.040 84 Y CB 2.272 40.789 38.460 0.095 0.000 1.228 84 Y HN 0.339 nan 8.280 nan 0.000 0.451 85 L N 2.921 124.348 121.223 0.340 0.000 2.410 85 L HA 0.799 5.138 4.340 -0.001 0.000 0.270 85 L C -0.044 176.965 176.870 0.232 0.000 0.983 85 L CA -1.112 53.839 54.840 0.184 0.000 0.822 85 L CB 1.926 44.024 42.059 0.065 0.000 1.285 85 L HN 0.769 nan 8.230 nan 0.000 0.409 86 A N 1.910 124.838 122.820 0.180 0.000 2.448 86 A HA 0.282 4.601 4.320 -0.001 0.000 0.239 86 A C 0.945 178.603 177.584 0.124 0.000 1.080 86 A CA -0.201 51.937 52.037 0.167 0.000 0.779 86 A CB 0.298 19.376 19.000 0.131 0.000 1.026 86 A HN 0.739 nan 8.150 nan 0.000 0.499 87 L N 1.692 122.986 121.223 0.120 0.000 2.201 87 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 87 L C 2.869 179.785 176.870 0.077 0.000 1.105 87 L CA 2.459 57.357 54.840 0.096 0.000 0.775 87 L CB -0.773 41.343 42.059 0.094 0.000 0.913 87 L HN 0.925 nan 8.230 nan 0.000 0.440 88 S N -2.397 113.344 115.700 0.069 0.000 2.371 88 S HA -0.164 4.305 4.470 -0.001 0.000 0.224 88 S C 1.961 176.588 174.600 0.045 0.000 1.029 88 S CA 1.471 59.703 58.200 0.053 0.000 0.978 88 S CB -0.890 62.339 63.200 0.048 0.000 0.833 88 S HN 0.406 nan 8.310 nan 0.000 0.466 89 T N 2.667 117.239 114.554 0.031 0.000 2.788 89 T HA 0.124 4.474 4.350 -0.001 0.000 0.268 89 T C 2.161 176.880 174.700 0.033 0.000 1.044 89 T CA 1.273 63.361 62.100 -0.021 0.000 1.139 89 T CB -0.742 68.033 68.868 -0.155 0.000 0.867 89 T HN 0.628 nan 8.240 nan 0.000 0.454 90 A N 1.305 124.170 122.820 0.076 0.000 1.969 90 A HA 0.241 4.561 4.320 -0.001 0.000 0.218 90 A C 2.604 180.276 177.584 0.148 0.000 1.169 90 A CA 1.603 53.739 52.037 0.165 0.000 0.635 90 A CB -0.906 18.177 19.000 0.138 0.000 0.810 90 A HN 0.506 nan 8.150 nan 0.000 0.445 91 A N -0.431 122.443 122.820 0.089 0.000 1.897 91 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 91 A C 1.996 179.609 177.584 0.047 0.000 1.181 91 A CA 1.623 53.693 52.037 0.055 0.000 0.620 91 A CB -0.477 18.545 19.000 0.037 0.000 0.821 91 A HN 0.623 nan 8.150 nan 0.000 0.443 92 E N -1.261 118.974 120.200 0.058 0.000 2.077 92 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 92 E C 1.771 178.453 176.600 0.135 0.000 0.989 92 E CA 1.287 57.708 56.400 0.034 0.000 0.800 92 E CB -0.250 29.484 29.700 0.056 0.000 0.746 92 E HN 0.533 nan 8.360 nan 0.000 0.452 93 F N 2.171 122.149 119.950 0.047 0.000 2.095 93 F HA -0.179 4.348 4.527 0.000 0.000 0.298 93 F C 2.322 178.192 175.800 0.117 0.000 1.104 93 F CA 1.440 59.507 58.000 0.112 0.000 1.232 93 F CB -0.533 38.491 39.000 0.041 0.000 0.987 93 F HN -0.059 nan 8.300 nan 0.000 0.475 94 R N 0.896 121.410 120.500 0.024 0.000 2.083 94 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 94 R C 1.806 178.087 176.300 -0.031 0.000 1.137 94 R CA 2.164 58.215 56.100 -0.082 0.000 0.951 94 R CB -1.056 29.224 30.300 -0.033 0.000 0.851 94 R HN 0.290 nan 8.270 nan 0.000 0.434 95 D N -0.393 119.996 120.400 -0.018 0.000 2.097 95 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 95 D C 1.951 178.248 176.300 -0.005 0.000 0.989 95 D CA 1.039 55.010 54.000 -0.049 0.000 0.827 95 D CB -0.553 40.174 40.800 -0.122 0.000 0.966 95 D HN 0.395 nan 8.370 nan 0.000 0.456 96 H N 0.448 119.608 119.070 0.150 0.000 2.422 96 H HA -0.030 4.526 4.556 -0.001 0.000 0.298 96 H C 2.430 177.952 175.328 0.324 0.000 1.098 96 H CA 0.510 56.710 56.048 0.254 0.000 1.315 96 H CB -0.310 29.708 29.762 0.427 0.000 1.382 96 H HN 0.187 nan 8.280 nan 0.000 0.523 97 L N 0.023 121.404 121.223 0.263 0.000 2.083 97 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 97 L C 2.575 179.544 176.870 0.164 0.000 1.083 97 L CA 0.958 55.885 54.840 0.145 0.000 0.752 97 L CB -0.289 41.698 42.059 -0.120 0.000 0.899 97 L HN 0.138 nan 8.230 nan 0.000 0.433 98 S N -0.854 114.912 115.700 0.110 0.000 2.368 98 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 98 S C 2.178 176.846 174.600 0.115 0.000 1.030 98 S CA 1.705 59.958 58.200 0.089 0.000 0.999 98 S CB -0.271 62.957 63.200 0.047 0.000 0.844 98 S HN 0.498 nan 8.310 nan 0.000 0.459 99 S N 0.476 116.247 115.700 0.118 0.000 2.387 99 S HA -0.007 4.463 4.470 -0.001 0.000 0.226 99 S C 1.602 176.246 174.600 0.073 0.000 1.026 99 S CA 0.736 58.974 58.200 0.063 0.000 0.972 99 S CB -0.478 62.724 63.200 0.003 0.000 0.814 99 S HN 0.416 nan 8.310 nan 0.000 0.477 100 F N 1.697 121.720 119.950 0.122 0.000 2.234 100 F HA 0.039 4.565 4.527 -0.002 0.000 0.299 100 F C 2.985 178.905 175.800 0.199 0.000 1.087 100 F CA 1.194 59.275 58.000 0.136 0.000 1.340 100 F CB -0.708 38.338 39.000 0.077 0.000 1.031 100 F HN 0.300 nan 8.300 nan 0.000 0.500 101 S N 0.002 115.902 115.700 0.333 0.000 2.356 101 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 101 S C 1.911 176.659 174.600 0.246 0.000 1.032 101 S CA 1.907 60.283 58.200 0.294 0.000 1.005 101 S CB -0.413 62.904 63.200 0.195 0.000 0.867 101 S HN 0.283 nan 8.310 nan 0.000 0.449 102 D N -0.321 120.181 120.400 0.170 0.000 2.123 102 D HA -0.096 4.543 4.640 -0.001 0.000 0.196 102 D C 1.597 177.964 176.300 0.112 0.000 0.992 102 D CA 1.252 55.315 54.000 0.105 0.000 0.833 102 D CB -0.550 40.297 40.800 0.080 0.000 0.954 102 D HN 0.609 nan 8.370 nan 0.000 0.455 103 Y N 0.291 120.631 120.300 0.067 0.000 2.145 103 Y HA -0.306 4.244 4.550 -0.001 0.000 0.286 103 Y C 2.350 178.321 175.900 0.119 0.000 1.145 103 Y CA 1.442 59.578 58.100 0.060 0.000 1.148 103 Y CB -0.601 37.874 38.460 0.026 0.000 0.981 103 Y HN -0.010 nan 8.280 nan 0.000 0.507 104 Y N 0.628 120.993 120.300 0.109 0.000 2.114 104 Y HA -0.279 4.270 4.550 -0.001 0.000 0.282 104 Y C 2.335 178.201 175.900 -0.055 0.000 1.165 104 Y CA 1.798 59.919 58.100 0.036 0.000 1.148 104 Y CB -1.081 37.447 38.460 0.114 0.000 0.972 104 Y HN 0.135 nan 8.280 nan 0.000 0.504 105 A N -0.530 122.125 122.820 -0.276 0.000 2.067 105 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 105 A C 2.359 179.787 177.584 -0.260 0.000 1.158 105 A CA 1.607 53.423 52.037 -0.367 0.000 0.661 105 A CB -1.156 17.731 19.000 -0.188 0.000 0.801 105 A HN 0.597 nan 8.150 nan 0.000 0.452 106 S N -0.771 114.790 115.700 -0.233 0.000 2.558 106 S HA 0.136 4.605 4.470 -0.001 0.000 0.217 106 S C 1.616 176.070 174.600 -0.243 0.000 0.975 106 S CA 0.514 58.584 58.200 -0.216 0.000 0.912 106 S CB -0.464 62.607 63.200 -0.215 0.000 0.776 106 S HN 0.454 nan 8.310 nan 0.000 0.526 107 L N 1.145 122.201 121.223 -0.278 0.000 2.131 107 L HA 0.244 4.583 4.340 -0.001 0.000 0.206 107 L C 1.809 178.599 176.870 -0.134 0.000 1.087 107 L CA 0.542 55.250 54.840 -0.220 0.000 0.767 107 L CB -1.442 40.513 42.059 -0.172 0.000 0.917 107 L HN 0.643 nan 8.230 nan 0.000 0.441 108 G N 0.237 108.956 108.800 -0.136 0.000 2.749 108 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.242 108 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.242 108 G C -2.359 172.509 174.900 -0.053 0.000 1.364 108 G CA -0.501 44.545 45.100 -0.090 0.000 0.888 108 G HN 0.167 nan 8.290 nan 0.000 0.566 109 P HA 0.397 nan 4.420 nan 0.000 0.272 109 P C -2.328 174.975 177.300 0.006 0.000 1.240 109 P CA -0.887 62.211 63.100 -0.003 0.000 0.791 109 P CB -0.408 31.291 31.700 -0.001 0.000 0.978 110 P HA 0.210 nan 4.420 nan 0.000 0.269 110 P C -0.492 176.817 177.300 0.016 0.000 1.215 110 P CA 0.404 63.518 63.100 0.024 0.000 0.780 110 P CB 0.056 31.778 31.700 0.037 0.000 0.898 111 N N -0.480 118.228 118.700 0.013 0.000 4.546 111 N HA -0.070 4.669 4.740 -0.001 0.000 0.159 111 N C 0.612 176.131 175.510 0.014 0.000 0.879 111 N CA 0.866 53.926 53.050 0.016 0.000 2.442 111 N CB -1.545 36.957 38.487 0.024 0.000 1.543 111 N HN 0.615 nan 8.380 nan 0.000 0.811 112 T N 0.383 114.943 114.554 0.010 0.000 9.700 112 T HA -0.432 3.917 4.350 -0.001 0.000 0.364 112 T C 0.593 175.300 174.700 0.012 0.000 1.428 112 T CA 3.822 65.928 62.100 0.010 0.000 2.245 112 T CB -0.744 68.130 68.868 0.009 0.000 2.685 112 T HN 1.402 nan 8.240 nan 0.000 1.033 113 D N -0.380 120.029 120.400 0.015 0.000 3.074 113 D HA -0.132 4.508 4.640 -0.001 0.000 0.207 113 D C -0.859 175.451 176.300 0.017 0.000 1.006 113 D CA 0.774 54.785 54.000 0.017 0.000 0.976 113 D CB -2.124 38.685 40.800 0.015 0.000 1.052 113 D HN 0.652 nan 8.370 nan 0.000 0.448 114 N N 1.056 119.767 118.700 0.018 0.000 2.706 114 N HA 0.484 5.223 4.740 -0.001 0.000 0.240 114 N C -0.304 175.219 175.510 0.022 0.000 1.039 114 N CA -0.236 52.825 53.050 0.018 0.000 0.888 114 N CB 1.081 39.578 38.487 0.016 0.000 1.128 114 N HN 0.306 nan 8.380 nan 0.000 0.512 115 L N 1.953 123.190 121.223 0.023 0.000 2.360 115 L HA 0.575 4.915 4.340 -0.001 0.000 0.271 115 L C -1.474 175.408 176.870 0.020 0.000 1.057 115 L CA -1.759 53.096 54.840 0.026 0.000 0.803 115 L CB 0.549 42.624 42.059 0.027 0.000 1.207 115 L HN 0.239 nan 8.230 nan 0.000 0.445 116 P HA -0.054 nan 4.420 nan 0.000 0.265 116 P C 0.393 177.698 177.300 0.009 0.000 1.187 116 P CA 0.081 63.188 63.100 0.012 0.000 0.766 116 P CB 0.607 32.313 31.700 0.009 0.000 0.820 117 E N 1.653 121.857 120.200 0.006 0.000 2.147 117 E HA -0.290 4.059 4.350 -0.001 0.000 0.199 117 E C 1.008 177.611 176.600 0.005 0.000 1.005 117 E CA 1.870 58.274 56.400 0.006 0.000 0.810 117 E CB 0.110 29.812 29.700 0.003 0.000 0.736 117 E HN 0.577 nan 8.360 nan 0.000 0.460 118 D N -2.094 118.305 120.400 -0.001 0.000 2.271 118 D HA 0.018 4.657 4.640 -0.001 0.000 0.206 118 D C 1.371 177.668 176.300 -0.004 0.000 0.967 118 D CA 1.107 55.104 54.000 -0.005 0.000 0.867 118 D CB 0.252 41.042 40.800 -0.017 0.000 0.960 118 D HN 0.308 nan 8.370 nan 0.000 0.509 119 G N -0.367 108.430 108.800 -0.006 0.000 2.205 119 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.180 119 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.180 119 G C -0.118 174.758 174.900 -0.039 0.000 1.004 119 G CA -0.214 44.879 45.100 -0.012 0.000 0.670 119 G HN 0.397 nan 8.290 nan 0.000 0.496 120 K N 0.373 120.753 120.400 -0.034 0.000 2.183 120 K HA 0.652 4.972 4.320 -0.001 0.000 0.274 120 K C 0.476 177.067 176.600 -0.015 0.000 1.009 120 K CA -0.858 55.404 56.287 -0.043 0.000 0.888 120 K CB 1.818 34.293 32.500 -0.041 0.000 1.078 120 K HN -0.007 nan 8.250 nan 0.000 0.459 121 L N 1.743 122.965 121.223 -0.002 0.000 2.425 121 L HA 0.236 4.575 4.340 -0.001 0.000 0.215 121 L C 0.143 176.944 176.870 -0.116 0.000 1.065 121 L CA 1.152 56.015 54.840 0.040 0.000 0.842 121 L CB -0.233 41.942 42.059 0.194 0.000 1.033 121 L HN 0.591 nan 8.230 nan 0.000 0.474 122 K N -1.025 119.293 120.400 -0.136 0.000 2.542 122 K HA 0.573 4.892 4.320 -0.001 0.000 0.259 122 K C -1.394 175.207 176.600 0.002 0.000 0.932 122 K CA -0.260 55.866 56.287 -0.268 0.000 0.820 122 K CB 1.822 33.943 32.500 -0.631 0.000 1.345 122 K HN -0.147 nan 8.250 nan 0.000 0.432 123 S N 1.896 117.569 115.700 -0.045 0.000 2.540 123 S HA 0.512 4.982 4.470 -0.001 0.000 0.275 123 S C -1.561 173.058 174.600 0.030 0.000 1.123 123 S CA -0.950 57.295 58.200 0.075 0.000 0.907 123 S CB 1.743 64.966 63.200 0.038 0.000 1.081 123 S HN 0.557 nan 8.310 nan 0.000 0.476 124 E N 1.227 121.490 120.200 0.106 0.000 2.433 124 E HA 0.547 4.896 4.350 -0.001 0.000 0.273 124 E C -1.036 175.550 176.600 -0.023 0.000 0.950 124 E CA -0.797 55.568 56.400 -0.057 0.000 0.796 124 E CB 2.256 31.728 29.700 -0.380 0.000 1.330 124 E HN 0.600 nan 8.360 nan 0.000 0.455 125 M N 1.478 121.038 119.600 -0.066 0.000 2.324 125 M HA 0.466 4.946 4.480 -0.001 0.000 0.288 125 M C -1.726 174.550 176.300 -0.040 0.000 1.097 125 M CA -0.312 54.939 55.300 -0.081 0.000 0.928 125 M CB 1.682 34.240 32.600 -0.070 0.000 1.648 125 M HN 0.475 nan 8.290 nan 0.000 0.460 126 M N 4.643 124.226 119.600 -0.030 0.000 2.598 126 M HA 0.626 5.105 4.480 -0.001 0.000 0.317 126 M C -1.091 175.252 176.300 0.072 0.000 1.179 126 M CA -0.951 54.388 55.300 0.066 0.000 0.936 126 M CB 2.272 34.922 32.600 0.082 0.000 1.713 126 M HN 0.461 nan 8.290 nan 0.000 0.460 127 I N 2.227 122.841 120.570 0.074 0.000 2.498 127 I HA 0.457 4.626 4.170 -0.001 0.000 0.290 127 I C -0.727 175.434 176.117 0.073 0.000 1.032 127 I CA -0.603 60.721 61.300 0.039 0.000 1.073 127 I CB 1.854 39.845 38.000 -0.014 0.000 1.251 127 I HN 0.595 nan 8.210 nan 0.000 0.426 128 K N 5.602 126.051 120.400 0.081 0.000 2.705 128 K HA 0.395 4.714 4.320 -0.001 0.000 0.238 128 K C -0.290 176.309 176.600 -0.002 0.000 0.996 128 K CA -0.126 56.205 56.287 0.074 0.000 1.007 128 K CB 0.583 33.193 32.500 0.183 0.000 1.206 128 K HN 0.582 nan 8.250 nan 0.000 0.488 129 D N 1.650 121.985 120.400 -0.108 0.000 4.207 129 D HA -0.346 4.293 4.640 -0.001 0.000 0.160 129 D C 0.682 176.702 176.300 -0.468 0.000 0.724 129 D CA 2.478 56.279 54.000 -0.332 0.000 1.104 129 D CB -0.895 39.801 40.800 -0.172 0.000 0.509 129 D HN 0.624 nan 8.370 nan 0.000 0.475 130 Y N 1.097 121.388 120.300 -0.016 0.000 2.466 130 Y HA 0.254 4.803 4.550 -0.001 0.000 0.272 130 Y C 1.123 176.982 175.900 -0.069 0.000 1.169 130 Y CA 0.151 58.230 58.100 -0.035 0.000 1.285 130 Y CB 0.308 38.748 38.460 -0.033 0.000 1.078 130 Y HN -0.137 nan 8.280 nan 0.000 0.523 131 R N 1.414 121.918 120.500 0.007 0.000 2.254 131 R HA 0.482 4.821 4.340 -0.001 0.000 0.318 131 R C -0.316 175.849 176.300 -0.225 0.000 1.031 131 R CA -0.438 55.580 56.100 -0.137 0.000 0.905 131 R CB 1.012 31.239 30.300 -0.121 0.000 1.050 131 R HN 0.083 nan 8.270 nan 0.000 0.456 132 R N 2.404 122.688 120.500 -0.360 0.000 2.637 132 R HA 0.346 4.686 4.340 -0.001 0.000 0.291 132 R C -1.195 174.720 176.300 -0.642 0.000 0.963 132 R CA -0.725 55.132 56.100 -0.406 0.000 0.901 132 R CB 1.632 31.702 30.300 -0.383 0.000 1.160 132 R HN 0.505 nan 8.270 nan 0.000 0.457 133 Y N 1.832 121.905 120.300 -0.377 0.000 2.326 133 Y HA 0.313 4.862 4.550 -0.001 0.000 0.331 133 Y C -0.797 174.849 175.900 -0.423 0.000 0.962 133 Y CA -0.861 57.050 58.100 -0.315 0.000 1.167 133 Y CB 1.221 39.543 38.460 -0.230 0.000 1.148 133 Y HN 0.440 nan 8.280 nan 0.000 0.463 134 Y N 3.781 124.097 120.300 0.026 0.000 2.326 134 Y HA 0.489 5.038 4.550 -0.001 0.000 0.337 134 Y C -0.282 175.587 175.900 -0.051 0.000 1.023 134 Y CA -0.883 57.211 58.100 -0.011 0.000 1.143 134 Y CB 0.835 39.284 38.460 -0.019 0.000 1.183 134 Y HN 0.409 nan 8.280 nan 0.000 0.485 135 L N 5.134 126.393 121.223 0.060 0.000 2.301 135 L HA 0.418 4.757 4.340 -0.001 0.000 0.278 135 L C -1.016 175.849 176.870 -0.009 0.000 1.022 135 L CA -0.486 54.312 54.840 -0.070 0.000 0.854 135 L CB 0.717 42.699 42.059 -0.129 0.000 1.226 135 L HN 0.584 nan 8.230 nan 0.000 0.429 136 D N 4.351 124.711 120.400 -0.067 0.000 2.440 136 D HA 0.216 4.855 4.640 -0.001 0.000 0.239 136 D C -0.380 175.828 176.300 -0.152 0.000 1.084 136 D CA -0.561 53.415 54.000 -0.041 0.000 0.843 136 D CB 2.974 43.752 40.800 -0.037 0.000 1.097 136 D HN 0.182 nan 8.370 nan 0.000 0.531 137 L N 2.798 123.986 121.223 -0.058 0.000 2.565 137 L HA 0.092 4.432 4.340 -0.001 0.000 0.275 137 L C 0.128 176.886 176.870 -0.187 0.000 1.137 137 L CA 0.597 55.376 54.840 -0.102 0.000 0.915 137 L CB -0.312 41.852 42.059 0.175 0.000 1.232 137 L HN 0.133 nan 8.230 nan 0.000 0.473 138 K N 3.564 123.671 120.400 -0.489 0.000 2.166 138 K HA 0.464 4.784 4.320 -0.001 0.000 0.245 138 K C -0.814 175.504 176.600 -0.469 0.000 0.967 138 K CA -0.719 55.245 56.287 -0.539 0.000 0.863 138 K CB 1.550 33.568 32.500 -0.804 0.000 1.107 138 K HN 0.533 nan 8.250 nan 0.000 0.436 139 E N 2.549 122.632 120.200 -0.195 0.000 2.235 139 E HA 0.114 4.464 4.350 -0.001 0.000 0.252 139 E C -1.141 175.499 176.600 0.066 0.000 0.886 139 E CA -0.456 55.926 56.400 -0.029 0.000 0.767 139 E CB 0.566 30.281 29.700 0.025 0.000 1.205 139 E HN 0.701 nan 8.360 nan 0.000 0.421 140 N N 2.433 121.246 118.700 0.189 0.000 2.879 140 N HA 0.419 5.159 4.740 -0.001 0.000 0.329 140 N C 0.990 176.581 175.510 0.135 0.000 1.337 140 N CA -0.323 52.838 53.050 0.184 0.000 0.844 140 N CB 0.883 39.521 38.487 0.252 0.000 1.236 140 N HN 0.272 nan 8.380 nan 0.000 0.601 141 A N 0.873 123.755 122.820 0.102 0.000 1.851 141 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 141 A C 2.289 179.917 177.584 0.074 0.000 1.195 141 A CA 1.457 53.536 52.037 0.072 0.000 0.622 141 A CB -1.006 18.025 19.000 0.052 0.000 0.831 141 A HN 0.743 nan 8.150 nan 0.000 0.444 142 R N -1.115 119.429 120.500 0.073 0.000 2.200 142 R HA 0.147 4.486 4.340 -0.001 0.000 0.234 142 R C 1.159 177.516 176.300 0.095 0.000 1.127 142 R CA 0.760 56.898 56.100 0.063 0.000 0.989 142 R CB -0.217 30.098 30.300 0.026 0.000 0.869 142 R HN 0.754 nan 8.270 nan 0.000 0.459 143 G N -0.837 108.050 108.800 0.144 0.000 2.291 143 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.249 143 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.249 143 G C -1.495 173.536 174.900 0.219 0.000 1.340 143 G CA -1.012 44.184 45.100 0.160 0.000 1.017 143 G HN 0.093 nan 8.290 nan 0.000 0.470 144 R N -0.224 120.387 120.500 0.185 0.000 2.460 144 R HA 0.748 5.087 4.340 -0.001 0.000 0.303 144 R C -0.860 175.529 176.300 0.147 0.000 0.968 144 R CA -0.472 55.696 56.100 0.112 0.000 0.889 144 R CB 1.228 31.570 30.300 0.069 0.000 1.123 144 R HN 0.716 nan 8.270 nan 0.000 0.455 145 F N 0.421 120.339 119.950 -0.053 0.000 2.619 145 F HA 0.456 4.982 4.527 -0.002 0.000 0.308 145 F C -1.606 174.129 175.800 -0.108 0.000 1.097 145 F CA -1.599 56.347 58.000 -0.090 0.000 0.953 145 F CB 0.888 39.862 39.000 -0.043 0.000 1.287 145 F HN 0.235 nan 8.300 nan 0.000 0.446 146 L N 4.136 125.315 121.223 -0.074 0.000 2.295 146 L HA 0.457 4.797 4.340 -0.001 0.000 0.288 146 L C 0.223 177.076 176.870 -0.029 0.000 1.079 146 L CA -0.159 54.559 54.840 -0.202 0.000 0.830 146 L CB 0.319 42.168 42.059 -0.349 0.000 1.200 146 L HN 0.810 nan 8.230 nan 0.000 0.438 147 R N 3.975 124.473 120.500 -0.003 0.000 2.316 147 R HA 0.415 4.754 4.340 -0.001 0.000 0.314 147 R C -1.117 175.179 176.300 -0.006 0.000 1.069 147 R CA -0.195 55.969 56.100 0.106 0.000 0.959 147 R CB 0.891 31.290 30.300 0.165 0.000 0.987 147 R HN 0.555 nan 8.270 nan 0.000 0.446 148 V N 3.635 123.550 119.914 0.002 0.000 2.350 148 V HA 0.437 4.557 4.120 -0.001 0.000 0.285 148 V C -1.021 175.095 176.094 0.037 0.000 1.014 148 V CA -0.303 61.971 62.300 -0.043 0.000 0.831 148 V CB 1.846 33.533 31.823 -0.226 0.000 1.000 148 V HN 0.749 nan 8.190 nan 0.000 0.433 149 S N 5.976 121.729 115.700 0.087 0.000 2.437 149 S HA 0.509 4.978 4.470 -0.001 0.000 0.305 149 S C -0.603 174.054 174.600 0.095 0.000 1.109 149 S CA -0.411 57.860 58.200 0.118 0.000 1.099 149 S CB 1.482 64.781 63.200 0.165 0.000 1.004 149 S HN 0.941 nan 8.310 nan 0.000 0.475 150 Q N 2.291 122.107 119.800 0.027 0.000 2.307 150 Q HA 0.560 4.899 4.340 -0.001 0.000 0.262 150 Q C -0.604 175.323 176.000 -0.122 0.000 0.961 150 Q CA -0.492 55.207 55.803 -0.173 0.000 0.882 150 Q CB 0.911 29.585 28.738 -0.107 0.000 1.264 150 Q HN 0.782 nan 8.270 nan 0.000 0.446 151 T N 0.872 115.312 114.554 -0.190 0.000 2.901 151 T HA 0.677 5.026 4.350 -0.001 0.000 0.293 151 T C -0.807 173.819 174.700 -0.125 0.000 1.084 151 T CA -0.843 61.211 62.100 -0.077 0.000 1.008 151 T CB 1.361 70.264 68.868 0.058 0.000 1.170 151 T HN 0.572 nan 8.240 nan 0.000 0.509 152 I N 0.895 121.431 120.570 -0.056 0.000 2.530 152 I HA 0.461 4.631 4.170 -0.001 0.000 0.297 152 I C 1.663 177.785 176.117 0.009 0.000 1.011 152 I CA -0.260 61.020 61.300 -0.034 0.000 1.107 152 I CB 2.245 40.226 38.000 -0.032 0.000 1.285 152 I HN 0.957 nan 8.210 nan 0.000 0.436 153 T N 4.860 119.443 114.554 0.047 0.000 2.620 153 T HA -0.305 4.045 4.350 -0.001 0.000 0.267 153 T C 2.172 176.902 174.700 0.050 0.000 1.044 153 T CA 3.042 65.181 62.100 0.065 0.000 1.161 153 T CB -0.225 68.720 68.868 0.128 0.000 0.862 153 T HN 0.820 nan 8.240 nan 0.000 0.438 154 R N 0.343 120.867 120.500 0.039 0.000 2.143 154 R HA 0.057 4.397 4.340 -0.001 0.000 0.239 154 R C 2.450 178.757 176.300 0.011 0.000 1.126 154 R CA 2.651 58.761 56.100 0.016 0.000 0.927 154 R CB -1.793 28.500 30.300 -0.013 0.000 0.860 154 R HN 0.716 nan 8.270 nan 0.000 0.433 155 G N -2.650 106.153 108.800 0.005 0.000 3.387 155 G HA2 0.536 4.495 3.960 -0.001 0.000 0.195 155 G HA3 0.536 4.495 3.960 -0.001 0.000 0.195 155 G C 0.920 175.812 174.900 -0.013 0.000 1.853 155 G CA 0.743 45.844 45.100 0.001 0.000 0.879 155 G HN 1.591 nan 8.290 nan 0.000 0.651 156 G N -0.830 107.961 108.800 -0.014 0.000 2.347 156 G HA2 0.330 4.289 3.960 -0.001 0.000 0.224 156 G HA3 0.330 4.289 3.960 -0.001 0.000 0.224 156 G C -2.949 171.939 174.900 -0.020 0.000 1.318 156 G CA -0.211 44.876 45.100 -0.023 0.000 1.016 156 G HN 0.634 nan 8.290 nan 0.000 0.469 157 P HA 0.388 nan 4.420 nan 0.000 0.265 157 P C -0.068 177.225 177.300 -0.012 0.000 1.222 157 P CA 0.083 63.171 63.100 -0.019 0.000 0.767 157 P CB 0.281 31.964 31.700 -0.029 0.000 0.801 158 R N 1.633 122.133 120.500 0.001 0.000 2.782 158 R HA 0.885 5.224 4.340 -0.001 0.000 0.258 158 R C -0.519 175.798 176.300 0.028 0.000 1.055 158 R CA -0.841 55.264 56.100 0.009 0.000 1.065 158 R CB 1.312 31.619 30.300 0.012 0.000 1.172 158 R HN 0.505 nan 8.270 nan 0.000 0.510 159 S N -0.626 115.098 115.700 0.041 0.000 2.633 159 S HA 0.233 4.702 4.470 -0.001 0.000 0.271 159 S C -1.605 173.036 174.600 0.068 0.000 1.112 159 S CA -1.150 57.085 58.200 0.059 0.000 0.828 159 S CB 1.408 64.658 63.200 0.084 0.000 1.086 159 S HN 0.913 nan 8.310 nan 0.000 0.461 160 Q N 0.404 120.245 119.800 0.070 0.000 2.462 160 Q HA 0.787 5.127 4.340 -0.001 0.000 0.285 160 Q C -1.255 174.796 176.000 0.084 0.000 1.035 160 Q CA -1.261 54.588 55.803 0.076 0.000 0.799 160 Q CB 1.772 30.552 28.738 0.070 0.000 1.452 160 Q HN 1.132 nan 8.270 nan 0.000 0.404 161 I N -2.031 118.600 120.570 0.103 0.000 2.846 161 I HA 0.943 5.112 4.170 -0.001 0.000 0.307 161 I C -1.118 175.089 176.117 0.150 0.000 1.053 161 I CA -1.196 60.194 61.300 0.149 0.000 1.050 161 I CB 2.420 40.568 38.000 0.247 0.000 1.239 161 I HN 0.731 nan 8.210 nan 0.000 0.439 162 A N 5.846 128.779 122.820 0.187 0.000 2.363 162 A HA 0.605 4.925 4.320 -0.001 0.000 0.296 162 A C -1.026 176.703 177.584 0.242 0.000 1.237 162 A CA -0.487 51.658 52.037 0.181 0.000 0.773 162 A CB 1.102 20.088 19.000 -0.024 0.000 1.153 162 A HN 0.700 nan 8.150 nan 0.000 0.473 163 L N 4.626 125.922 121.223 0.122 0.000 2.255 163 L HA 0.447 4.787 4.340 -0.001 0.000 0.289 163 L C -2.596 174.261 176.870 -0.021 0.000 1.046 163 L CA -1.977 52.796 54.840 -0.112 0.000 0.816 163 L CB 1.220 43.028 42.059 -0.419 0.000 1.197 163 L HN 0.319 nan 8.230 nan 0.000 0.427 164 P HA 0.011 nan 4.420 nan 0.000 0.262 164 P C 0.416 177.648 177.300 -0.113 0.000 1.182 164 P CA 0.199 63.319 63.100 0.033 0.000 0.761 164 P CB 0.747 32.481 31.700 0.057 0.000 0.795 165 A N 4.611 127.311 122.820 -0.201 0.000 1.986 165 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 165 A C 1.959 179.185 177.584 -0.597 0.000 1.171 165 A CA 1.743 53.465 52.037 -0.525 0.000 0.640 165 A CB -1.110 17.373 19.000 -0.862 0.000 0.811 165 A HN 0.719 nan 8.150 nan 0.000 0.451 166 Q N -0.992 118.629 119.800 -0.299 0.000 2.297 166 Q HA -0.087 4.252 4.340 -0.001 0.000 0.208 166 Q C 1.542 177.534 176.000 -0.013 0.000 0.981 166 Q CA 1.501 57.291 55.803 -0.021 0.000 0.876 166 Q CB -0.644 28.148 28.738 0.090 0.000 0.921 166 Q HN 0.481 nan 8.270 nan 0.000 0.446 167 G N 0.226 108.980 108.800 -0.077 0.000 3.042 167 G HA2 0.129 4.088 3.960 -0.001 0.000 0.212 167 G HA3 0.129 4.088 3.960 -0.001 0.000 0.212 167 G C 1.170 176.031 174.900 -0.066 0.000 1.166 167 G CA -0.228 44.837 45.100 -0.058 0.000 0.767 167 G HN 0.164 nan 8.290 nan 0.000 0.546 168 M N 0.359 119.901 119.600 -0.096 0.000 2.159 168 M HA 0.010 4.490 4.480 -0.001 0.000 0.263 168 M C 2.237 178.530 176.300 -0.011 0.000 1.063 168 M CA 1.124 56.368 55.300 -0.092 0.000 1.110 168 M CB -0.214 32.328 32.600 -0.097 0.000 1.374 168 M HN 0.116 nan 8.290 nan 0.000 0.411 169 I N 0.321 120.905 120.570 0.025 0.000 2.226 169 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 169 I C 2.355 178.482 176.117 0.016 0.000 1.100 169 I CA 1.458 62.776 61.300 0.030 0.000 1.374 169 I CB -1.295 36.734 38.000 0.047 0.000 1.057 169 I HN 0.308 nan 8.210 nan 0.000 0.413 170 E N 0.280 120.490 120.200 0.017 0.000 2.077 170 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 170 E C 2.161 178.751 176.600 -0.018 0.000 0.989 170 E CA 1.162 57.560 56.400 -0.002 0.000 0.800 170 E CB -0.572 29.127 29.700 -0.001 0.000 0.746 170 E HN 0.395 nan 8.360 nan 0.000 0.452 171 F N 1.868 121.723 119.950 -0.158 0.000 2.075 171 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 171 F C 2.702 178.380 175.800 -0.203 0.000 1.113 171 F CA 1.656 59.535 58.000 -0.202 0.000 1.218 171 F CB -0.120 38.705 39.000 -0.292 0.000 0.984 171 F HN -0.109 nan 8.300 nan 0.000 0.472 172 R N 0.422 120.957 120.500 0.058 0.000 2.134 172 R HA -0.243 4.097 4.340 -0.001 0.000 0.248 172 R C 1.813 178.075 176.300 -0.063 0.000 1.143 172 R CA 2.455 58.529 56.100 -0.043 0.000 0.957 172 R CB -0.750 29.527 30.300 -0.038 0.000 0.867 172 R HN 0.286 nan 8.270 nan 0.000 0.441 173 D N -0.254 120.115 120.400 -0.053 0.000 2.144 173 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 173 D C 1.709 177.960 176.300 -0.082 0.000 0.978 173 D CA 1.353 55.321 54.000 -0.054 0.000 0.833 173 D CB -0.262 40.516 40.800 -0.037 0.000 0.961 173 D HN 0.407 nan 8.370 nan 0.000 0.470 174 A N 0.732 123.472 122.820 -0.133 0.000 1.902 174 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 174 A C 2.351 179.837 177.584 -0.162 0.000 1.181 174 A CA 0.793 52.729 52.037 -0.169 0.000 0.623 174 A CB -0.754 18.083 19.000 -0.272 0.000 0.818 174 A HN 0.187 nan 8.150 nan 0.000 0.443 175 L N -0.758 120.347 121.223 -0.196 0.000 2.012 175 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 175 L C 2.815 179.655 176.870 -0.050 0.000 1.073 175 L CA 1.932 56.702 54.840 -0.118 0.000 0.748 175 L CB -1.021 40.979 42.059 -0.097 0.000 0.891 175 L HN 0.351 nan 8.230 nan 0.000 0.431 176 T N -0.723 113.801 114.554 -0.051 0.000 2.759 176 T HA -0.208 4.141 4.350 -0.001 0.000 0.269 176 T C 1.521 176.209 174.700 -0.021 0.000 1.042 176 T CA 1.751 63.833 62.100 -0.029 0.000 1.140 176 T CB -0.277 68.572 68.868 -0.031 0.000 0.864 176 T HN 0.569 nan 8.240 nan 0.000 0.455 177 D N 0.723 121.106 120.400 -0.027 0.000 2.271 177 D HA -0.004 4.635 4.640 -0.001 0.000 0.206 177 D C 2.128 178.433 176.300 0.009 0.000 0.967 177 D CA 0.328 54.316 54.000 -0.020 0.000 0.867 177 D CB -0.375 40.408 40.800 -0.028 0.000 0.960 177 D HN 0.354 nan 8.370 nan 0.000 0.509 178 L N 0.310 121.557 121.223 0.039 0.000 2.042 178 L HA -0.136 4.203 4.340 -0.001 0.000 0.210 178 L C 2.755 179.732 176.870 0.178 0.000 1.076 178 L CA 0.911 55.842 54.840 0.153 0.000 0.749 178 L CB -0.405 41.716 42.059 0.104 0.000 0.893 178 L HN 0.030 nan 8.230 nan 0.000 0.432 179 L N -0.825 120.449 121.223 0.084 0.000 2.156 179 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 179 L C 2.493 179.381 176.870 0.029 0.000 1.095 179 L CA 0.888 55.772 54.840 0.073 0.000 0.770 179 L CB -0.433 41.654 42.059 0.046 0.000 0.914 179 L HN 0.248 nan 8.230 nan 0.000 0.439 180 E N 0.074 120.269 120.200 -0.008 0.000 2.051 180 E HA -0.280 4.069 4.350 -0.001 0.000 0.192 180 E C 2.012 178.555 176.600 -0.095 0.000 0.991 180 E CA 1.477 57.851 56.400 -0.043 0.000 0.799 180 E CB 0.038 29.709 29.700 -0.047 0.000 0.748 180 E HN 0.470 nan 8.360 nan 0.000 0.449 181 E N -0.154 119.946 120.200 -0.167 0.000 2.015 181 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 181 E C 1.509 177.857 176.600 -0.420 0.000 0.991 181 E CA 1.065 57.222 56.400 -0.404 0.000 0.802 181 E CB 0.018 29.294 29.700 -0.707 0.000 0.759 181 E HN 0.150 nan 8.360 nan 0.000 0.447 182 F N -0.418 119.523 119.950 -0.016 0.000 2.698 182 F HA 0.296 4.822 4.527 -0.001 0.000 0.295 182 F C 1.028 176.827 175.800 -0.003 0.000 1.124 182 F CA 0.415 58.407 58.000 -0.012 0.000 1.426 182 F CB 0.992 39.979 39.000 -0.021 0.000 1.120 182 F HN -0.023 nan 8.300 nan 0.000 0.583 183 G N -0.303 108.579 108.800 0.136 0.000 2.660 183 G HA2 0.518 4.478 3.960 -0.001 0.000 0.305 183 G HA3 0.518 4.478 3.960 -0.001 0.000 0.305 183 G C 0.492 175.422 174.900 0.049 0.000 1.329 183 G CA -0.006 45.151 45.100 0.094 0.000 1.000 183 G HN 0.184 nan 8.290 nan 0.000 0.514 184 A N 2.843 125.688 122.820 0.042 0.000 2.016 184 A HA 0.168 4.487 4.320 -0.001 0.000 0.217 184 A C 1.296 178.890 177.584 0.018 0.000 1.162 184 A CA 0.880 52.931 52.037 0.022 0.000 0.662 184 A CB -0.537 18.476 19.000 0.022 0.000 0.812 184 A HN 0.841 nan 8.150 nan 0.000 0.450 185 N N 0.000 118.715 118.700 0.025 0.000 1.763 185 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 185 N CA 0.000 53.062 53.050 0.020 0.000 0.885 185 N CB 0.000 38.495 38.487 0.013 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667