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_D DATA FIRST_RESID 41 DATA SEQUENCE EQELATKMLQ IQSKRFYLDV KQNRRGRFIK VAEIGADGRR SQIYLALSTA DATA SEQUENCE AEFRDHLSSF SDYYASLGPP NXXNLPEXGK LKSEMMIKDY RRYYLDLKEN DATA SEQUENCE ARGRFLRVSQ TITRGGPRSQ IALPAQGMIE FRDALTDLLE EFG 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 0.000 176.612 176.600 0.020 0.000 1.382 41 E CA 0.000 56.433 56.400 0.055 0.000 0.976 41 E CB 0.000 29.752 29.700 0.087 0.000 0.812 42 Q N 3.044 122.840 119.800 -0.006 0.000 2.274 42 Q HA 0.491 4.808 4.340 -0.039 0.000 0.260 42 Q C -0.561 175.382 176.000 -0.095 0.000 0.974 42 Q CA -0.915 54.863 55.803 -0.040 0.000 0.876 42 Q CB 2.459 31.175 28.738 -0.036 0.000 1.297 42 Q HN 0.392 nan 8.270 nan 0.000 0.446 43 E N 2.027 122.168 120.200 -0.099 0.000 2.146 43 E HA 0.139 4.465 4.350 -0.039 0.000 0.282 43 E C -0.303 176.188 176.600 -0.182 0.000 0.989 43 E CA -0.347 55.966 56.400 -0.146 0.000 0.799 43 E CB 0.815 30.452 29.700 -0.106 0.000 1.088 43 E HN 0.645 nan 8.360 nan 0.000 0.397 44 L N 3.675 124.723 121.223 -0.292 0.000 2.202 44 L HA 0.337 4.653 4.340 -0.039 0.000 0.205 44 L C 0.388 176.969 176.870 -0.481 0.000 1.083 44 L CA 0.845 55.427 54.840 -0.430 0.000 0.790 44 L CB 0.039 41.691 42.059 -0.678 0.000 0.942 44 L HN 0.566 nan 8.230 nan 0.000 0.452 45 A N -2.300 120.283 122.820 -0.395 0.000 2.599 45 A HA 0.709 5.005 4.320 -0.039 0.000 0.294 45 A C -0.865 176.636 177.584 -0.137 0.000 1.055 45 A CA -0.458 51.440 52.037 -0.232 0.000 0.683 45 A CB 0.821 19.678 19.000 -0.238 0.000 1.278 45 A HN -0.102 nan 8.150 nan 0.000 0.412 46 T N 1.935 116.455 114.554 -0.056 0.000 2.893 46 T HA 0.660 4.987 4.350 -0.039 0.000 0.293 46 T C -1.021 173.677 174.700 -0.004 0.000 1.027 46 T CA -0.710 61.380 62.100 -0.015 0.000 0.988 46 T CB 1.564 70.448 68.868 0.026 0.000 1.043 46 T HN 0.541 nan 8.240 nan 0.000 0.461 47 K N 2.407 122.800 120.400 -0.012 0.000 2.427 47 K HA 0.550 4.846 4.320 -0.039 0.000 0.252 47 K C -1.128 175.439 176.600 -0.055 0.000 0.931 47 K CA -0.881 55.380 56.287 -0.044 0.000 0.793 47 K CB 2.678 35.119 32.500 -0.099 0.000 1.211 47 K HN 0.442 nan 8.250 nan 0.000 0.426 48 M N 3.879 123.429 119.600 -0.083 0.000 2.321 48 M HA 0.393 4.849 4.480 -0.039 0.000 0.315 48 M C -1.949 174.262 176.300 -0.148 0.000 1.052 48 M CA -1.012 54.172 55.300 -0.193 0.000 0.936 48 M CB 1.180 33.668 32.600 -0.187 0.000 1.639 48 M HN 0.408 nan 8.290 nan 0.000 0.433 49 L N 4.170 125.310 121.223 -0.138 0.000 2.365 49 L HA 0.526 4.843 4.340 -0.039 0.000 0.273 49 L C -0.358 176.521 176.870 0.015 0.000 1.000 49 L CA -0.185 54.633 54.840 -0.037 0.000 0.819 49 L CB 2.175 44.234 42.059 0.000 0.000 1.284 49 L HN 0.663 nan 8.230 nan 0.000 0.418 50 Q N 3.934 123.747 119.800 0.022 0.000 2.347 50 Q HA 0.633 4.950 4.340 -0.039 0.000 0.262 50 Q C -1.183 174.869 176.000 0.086 0.000 0.980 50 Q CA -0.237 55.592 55.803 0.043 0.000 0.867 50 Q CB 2.154 30.898 28.738 0.010 0.000 1.242 50 Q HN 0.478 nan 8.270 nan 0.000 0.453 51 I N 2.390 123.051 120.570 0.152 0.000 2.468 51 I HA 0.104 4.251 4.170 -0.039 0.000 0.285 51 I C -0.016 176.179 176.117 0.131 0.000 1.039 51 I CA -0.484 60.906 61.300 0.150 0.000 1.074 51 I CB 1.853 39.970 38.000 0.195 0.000 1.228 51 I HN 0.678 nan 8.210 nan 0.000 0.436 52 Q N 5.433 125.282 119.800 0.082 0.000 2.417 52 Q HA -0.321 3.996 4.340 -0.039 0.000 0.350 52 Q C 0.790 176.818 176.000 0.047 0.000 1.364 52 Q CA 0.892 56.732 55.803 0.062 0.000 1.024 52 Q CB -0.439 28.338 28.738 0.065 0.000 1.235 52 Q HN 1.188 nan 8.270 nan 0.000 0.388 53 S N -2.816 112.905 115.700 0.035 0.000 2.929 53 S HA -0.274 4.173 4.470 -0.039 0.000 0.271 53 S C -0.102 174.493 174.600 -0.007 0.000 1.295 53 S CA 1.828 60.035 58.200 0.012 0.000 1.277 53 S CB -1.164 62.039 63.200 0.004 0.000 1.557 53 S HN 0.665 nan 8.310 nan 0.000 0.666 54 K N 0.685 121.089 120.400 0.007 0.000 2.185 54 K HA 0.722 5.018 4.320 -0.039 0.000 0.240 54 K C 0.081 176.626 176.600 -0.091 0.000 0.983 54 K CA -1.012 55.227 56.287 -0.081 0.000 0.873 54 K CB 0.941 33.356 32.500 -0.142 0.000 1.118 54 K HN 0.215 nan 8.250 nan 0.000 0.441 55 R N 0.941 121.301 120.500 -0.234 0.000 2.637 55 R HA 0.453 4.769 4.340 -0.039 0.000 0.291 55 R C -1.111 174.915 176.300 -0.456 0.000 0.963 55 R CA -0.640 55.319 56.100 -0.234 0.000 0.901 55 R CB 1.001 31.178 30.300 -0.205 0.000 1.160 55 R HN 0.422 nan 8.270 nan 0.000 0.457 56 F N 1.740 121.566 119.950 -0.207 0.000 2.540 56 F HA 0.404 4.907 4.527 -0.041 0.000 0.317 56 F C -0.686 174.901 175.800 -0.354 0.000 1.104 56 F CA -0.772 57.160 58.000 -0.114 0.000 0.913 56 F CB 1.478 40.530 39.000 0.086 0.000 1.170 56 F HN 0.348 nan 8.300 nan 0.000 0.450 57 Y N 3.345 123.746 120.300 0.168 0.000 2.335 57 Y HA 0.605 5.131 4.550 -0.040 0.000 0.338 57 Y C -0.844 175.081 175.900 0.042 0.000 0.977 57 Y CA -0.997 57.141 58.100 0.064 0.000 1.114 57 Y CB 1.335 39.807 38.460 0.020 0.000 1.182 57 Y HN 0.294 nan 8.280 nan 0.000 0.463 58 L N 4.933 126.201 121.223 0.074 0.000 2.295 58 L HA 0.391 4.708 4.340 -0.039 0.000 0.281 58 L C -0.861 176.004 176.870 -0.009 0.000 1.018 58 L CA -0.359 54.475 54.840 -0.010 0.000 0.841 58 L CB 0.762 42.715 42.059 -0.175 0.000 1.218 58 L HN 0.543 nan 8.230 nan 0.000 0.424 59 D N 2.864 123.257 120.400 -0.011 0.000 2.344 59 D HA 0.327 4.944 4.640 -0.039 0.000 0.239 59 D C -0.411 175.797 176.300 -0.152 0.000 1.064 59 D CA -0.305 53.653 54.000 -0.070 0.000 0.829 59 D CB 2.706 43.474 40.800 -0.053 0.000 1.129 59 D HN 0.047 nan 8.370 nan 0.000 0.506 60 V N 3.395 123.177 119.914 -0.219 0.000 2.432 60 V HA 0.236 4.332 4.120 -0.039 0.000 0.271 60 V C 0.565 176.408 176.094 -0.417 0.000 1.046 60 V CA -0.091 62.018 62.300 -0.318 0.000 0.945 60 V CB 0.566 32.164 31.823 -0.375 0.000 0.992 60 V HN 0.292 nan 8.190 nan 0.000 0.471 61 K N 3.903 123.938 120.400 -0.609 0.000 2.444 61 K HA 0.705 5.001 4.320 -0.039 0.000 0.252 61 K C -1.101 175.102 176.600 -0.663 0.000 0.993 61 K CA -0.929 54.957 56.287 -0.668 0.000 0.847 61 K CB 2.827 34.838 32.500 -0.816 0.000 1.340 61 K HN 0.609 nan 8.250 nan 0.000 0.446 62 Q N 1.461 121.081 119.800 -0.300 0.000 2.289 62 Q HA 0.277 4.593 4.340 -0.039 0.000 0.270 62 Q C -1.562 174.488 176.000 0.084 0.000 1.038 62 Q CA -0.498 55.272 55.803 -0.055 0.000 0.812 62 Q CB 2.113 30.822 28.738 -0.050 0.000 1.300 62 Q HN 0.868 nan 8.270 nan 0.000 0.427 63 N N 0.337 119.156 118.700 0.198 0.000 3.387 63 N HA 0.400 5.117 4.740 -0.039 0.000 0.322 63 N C -0.115 175.459 175.510 0.108 0.000 1.588 63 N CA -0.829 52.307 53.050 0.144 0.000 0.778 63 N CB 1.055 39.640 38.487 0.163 0.000 1.883 63 N HN 0.293 nan 8.380 nan 0.000 0.628 64 R N -0.414 120.129 120.500 0.071 0.000 2.285 64 R HA 0.078 4.395 4.340 -0.039 0.000 0.213 64 R C 1.166 177.495 176.300 0.048 0.000 1.068 64 R CA 0.864 56.994 56.100 0.050 0.000 1.004 64 R CB -0.109 30.210 30.300 0.030 0.000 0.873 64 R HN 0.337 nan 8.270 nan 0.000 0.467 65 R N 0.321 120.854 120.500 0.056 0.000 2.426 65 R HA 0.141 4.457 4.340 -0.039 0.000 0.263 65 R C 0.233 176.584 176.300 0.084 0.000 0.961 65 R CA 0.401 56.524 56.100 0.038 0.000 1.086 65 R CB 0.925 31.212 30.300 -0.022 0.000 1.186 65 R HN 0.286 nan 8.270 nan 0.000 0.537 66 G N 1.324 110.202 108.800 0.130 0.000 2.631 66 G HA2 -0.240 3.697 3.960 -0.039 0.000 0.504 66 G HA3 -0.240 3.697 3.960 -0.039 0.000 0.504 66 G C -1.115 173.955 174.900 0.283 0.000 1.306 66 G CA -0.837 44.360 45.100 0.162 0.000 0.897 66 G HN 0.279 nan 8.290 nan 0.000 0.520 67 R N -0.304 120.334 120.500 0.230 0.000 2.428 67 R HA 0.782 5.098 4.340 -0.039 0.000 0.294 67 R C -0.048 176.444 176.300 0.319 0.000 1.000 67 R CA -0.318 55.888 56.100 0.178 0.000 0.960 67 R CB 0.492 30.838 30.300 0.076 0.000 1.076 67 R HN 1.047 nan 8.270 nan 0.000 0.475 68 F N 0.869 120.858 119.950 0.065 0.000 2.741 68 F HA 0.527 5.031 4.527 -0.039 0.000 0.313 68 F C -1.484 174.368 175.800 0.087 0.000 1.153 68 F CA -1.323 56.735 58.000 0.096 0.000 0.931 68 F CB 1.033 40.120 39.000 0.144 0.000 1.335 68 F HN 0.173 nan 8.300 nan 0.000 0.460 69 I N 2.374 123.094 120.570 0.249 0.000 2.339 69 I HA 0.339 4.486 4.170 -0.039 0.000 0.290 69 I C -0.531 175.734 176.117 0.246 0.000 0.994 69 I CA -0.735 60.641 61.300 0.127 0.000 1.191 69 I CB 1.767 39.831 38.000 0.105 0.000 1.343 69 I HN 0.596 nan 8.210 nan 0.000 0.458 70 K N 6.356 126.837 120.400 0.136 0.000 2.201 70 K HA 0.552 4.848 4.320 -0.039 0.000 0.278 70 K C -1.271 175.322 176.600 -0.013 0.000 1.027 70 K CA -0.444 55.825 56.287 -0.031 0.000 0.909 70 K CB 1.357 33.829 32.500 -0.047 0.000 1.062 70 K HN 0.405 nan 8.250 nan 0.000 0.465 71 V N 3.470 123.372 119.914 -0.020 0.000 2.378 71 V HA 0.476 4.572 4.120 -0.039 0.000 0.288 71 V C -0.364 175.806 176.094 0.127 0.000 1.016 71 V CA -0.942 61.451 62.300 0.154 0.000 0.840 71 V CB 1.028 33.057 31.823 0.342 0.000 0.994 71 V HN 0.892 nan 8.190 nan 0.000 0.431 72 A N 4.023 126.955 122.820 0.187 0.000 2.304 72 A HA 0.766 5.063 4.320 -0.039 0.000 0.323 72 A C -0.278 177.415 177.584 0.181 0.000 1.195 72 A CA -0.549 51.581 52.037 0.154 0.000 0.826 72 A CB 0.988 20.065 19.000 0.129 0.000 1.184 72 A HN 0.853 nan 8.150 nan 0.000 0.496 73 E N 2.732 122.951 120.200 0.032 0.000 2.183 73 E HA 0.502 4.829 4.350 -0.039 0.000 0.271 73 E C -1.259 175.216 176.600 -0.209 0.000 0.919 73 E CA -0.651 55.580 56.400 -0.281 0.000 0.781 73 E CB 0.892 30.435 29.700 -0.262 0.000 1.140 73 E HN 0.494 nan 8.360 nan 0.000 0.402 74 I N 3.893 124.292 120.570 -0.284 0.000 2.330 74 I HA 0.303 4.450 4.170 -0.039 0.000 0.289 74 I C 0.917 176.901 176.117 -0.222 0.000 1.001 74 I CA -0.355 60.847 61.300 -0.164 0.000 1.193 74 I CB 0.597 38.563 38.000 -0.057 0.000 1.345 74 I HN 0.642 nan 8.210 nan 0.000 0.461 75 G N 3.836 112.544 108.800 -0.153 0.000 2.634 75 G HA2 0.350 4.287 3.960 -0.039 0.000 0.255 75 G HA3 0.350 4.287 3.960 -0.039 0.000 0.255 75 G C 0.944 175.785 174.900 -0.098 0.000 1.205 75 G CA 0.129 45.149 45.100 -0.133 0.000 0.884 75 G HN 0.749 nan 8.290 nan 0.000 0.549 76 A N 0.043 122.815 122.820 -0.081 0.000 2.019 76 A HA -0.061 4.235 4.320 -0.039 0.000 0.219 76 A C 1.841 179.399 177.584 -0.044 0.000 1.164 76 A CA 2.127 54.132 52.037 -0.054 0.000 0.644 76 A CB -0.219 18.754 19.000 -0.045 0.000 0.805 76 A HN 0.650 nan 8.150 nan 0.000 0.449 77 D N -2.843 117.528 120.400 -0.048 0.000 2.349 77 D HA 0.291 4.907 4.640 -0.039 0.000 0.214 77 D C 1.168 177.448 176.300 -0.035 0.000 1.063 77 D CA 0.942 54.920 54.000 -0.037 0.000 0.847 77 D CB -0.351 40.426 40.800 -0.038 0.000 0.933 77 D HN 0.737 nan 8.370 nan 0.000 0.513 78 G N 0.779 109.554 108.800 -0.042 0.000 2.213 78 G HA2 -0.326 3.610 3.960 -0.039 0.000 0.236 78 G HA3 -0.326 3.610 3.960 -0.039 0.000 0.236 78 G C 0.384 175.261 174.900 -0.039 0.000 0.991 78 G CA -0.069 45.009 45.100 -0.036 0.000 0.629 78 G HN 0.527 nan 8.290 nan 0.000 0.517 79 R N 1.147 121.620 120.500 -0.044 0.000 2.502 79 R HA 0.376 4.693 4.340 -0.039 0.000 0.292 79 R C 0.497 176.771 176.300 -0.045 0.000 0.998 79 R CA 0.241 56.317 56.100 -0.039 0.000 1.056 79 R CB 0.177 30.452 30.300 -0.041 0.000 0.939 79 R HN 0.399 nan 8.270 nan 0.000 0.411 80 R N 1.972 122.454 120.500 -0.028 0.000 2.368 80 R HA 0.315 4.631 4.340 -0.039 0.000 0.302 80 R C -0.678 175.617 176.300 -0.008 0.000 1.002 80 R CA -0.366 55.720 56.100 -0.023 0.000 0.929 80 R CB 1.809 32.101 30.300 -0.013 0.000 1.073 80 R HN 0.795 nan 8.270 nan 0.000 0.464 81 S N 1.829 117.528 115.700 -0.002 0.000 2.596 81 S HA 0.572 5.018 4.470 -0.039 0.000 0.270 81 S C -1.319 173.306 174.600 0.041 0.000 1.155 81 S CA -1.115 57.101 58.200 0.026 0.000 0.827 81 S CB 2.315 65.533 63.200 0.030 0.000 1.130 81 S HN 0.443 nan 8.310 nan 0.000 0.467 82 Q N 0.180 120.013 119.800 0.055 0.000 2.418 82 Q HA 0.780 5.097 4.340 -0.039 0.000 0.282 82 Q C -0.924 175.098 176.000 0.038 0.000 1.044 82 Q CA -0.623 55.190 55.803 0.016 0.000 0.813 82 Q CB 2.270 30.975 28.738 -0.055 0.000 1.428 82 Q HN 0.941 nan 8.270 nan 0.000 0.402 83 I N -3.001 117.555 120.570 -0.023 0.000 3.042 83 I HA 0.728 4.874 4.170 -0.039 0.000 0.310 83 I C -1.397 174.673 176.117 -0.078 0.000 1.117 83 I CA -1.171 60.180 61.300 0.084 0.000 1.003 83 I CB 2.071 40.172 38.000 0.167 0.000 1.228 83 I HN 0.541 nan 8.210 nan 0.000 0.443 84 Y N 2.707 123.135 120.300 0.213 0.000 2.442 84 Y HA 0.743 5.269 4.550 -0.041 0.000 0.344 84 Y C -0.849 175.193 175.900 0.237 0.000 0.976 84 Y CA -0.734 57.498 58.100 0.220 0.000 1.040 84 Y CB 2.297 40.819 38.460 0.103 0.000 1.228 84 Y HN 0.342 nan 8.280 nan 0.000 0.451 85 L N 2.824 124.256 121.223 0.347 0.000 2.385 85 L HA 0.813 5.129 4.340 -0.039 0.000 0.273 85 L C -0.084 176.927 176.870 0.236 0.000 0.990 85 L CA -1.141 53.812 54.840 0.188 0.000 0.821 85 L CB 1.959 44.062 42.059 0.073 0.000 1.279 85 L HN 0.760 nan 8.230 nan 0.000 0.412 86 A N 1.799 124.726 122.820 0.178 0.000 2.406 86 A HA 0.302 4.599 4.320 -0.039 0.000 0.243 86 A C 0.947 178.610 177.584 0.131 0.000 1.082 86 A CA -0.242 51.897 52.037 0.171 0.000 0.786 86 A CB 0.310 19.389 19.000 0.131 0.000 1.029 86 A HN 0.739 nan 8.150 nan 0.000 0.495 87 L N 1.815 123.115 121.223 0.129 0.000 2.191 87 L HA -0.161 4.156 4.340 -0.039 0.000 0.212 87 L C 2.882 179.798 176.870 0.078 0.000 1.103 87 L CA 2.529 57.431 54.840 0.102 0.000 0.769 87 L CB -0.800 41.318 42.059 0.099 0.000 0.908 87 L HN 0.925 nan 8.230 nan 0.000 0.438 88 S N -2.445 113.296 115.700 0.069 0.000 2.371 88 S HA -0.162 4.285 4.470 -0.039 0.000 0.224 88 S C 1.975 176.600 174.600 0.041 0.000 1.029 88 S CA 1.412 59.643 58.200 0.051 0.000 0.978 88 S CB -0.888 62.340 63.200 0.046 0.000 0.833 88 S HN 0.410 nan 8.310 nan 0.000 0.466 89 T N 2.844 117.416 114.554 0.029 0.000 2.746 89 T HA 0.063 4.389 4.350 -0.039 0.000 0.267 89 T C 2.209 176.924 174.700 0.024 0.000 1.039 89 T CA 1.398 63.483 62.100 -0.025 0.000 1.142 89 T CB -0.862 67.911 68.868 -0.158 0.000 0.866 89 T HN 0.633 nan 8.240 nan 0.000 0.444 90 A N 1.525 124.389 122.820 0.074 0.000 1.902 90 A HA 0.127 4.423 4.320 -0.039 0.000 0.217 90 A C 2.662 180.337 177.584 0.151 0.000 1.181 90 A CA 1.853 53.991 52.037 0.169 0.000 0.623 90 A CB -1.111 17.977 19.000 0.146 0.000 0.818 90 A HN 0.520 nan 8.150 nan 0.000 0.443 91 A N -0.527 122.345 122.820 0.087 0.000 1.902 91 A HA -0.177 4.119 4.320 -0.039 0.000 0.217 91 A C 2.017 179.622 177.584 0.036 0.000 1.181 91 A CA 1.788 53.855 52.037 0.050 0.000 0.623 91 A CB -0.541 18.478 19.000 0.032 0.000 0.818 91 A HN 0.657 nan 8.150 nan 0.000 0.443 92 E N -1.384 118.841 120.200 0.041 0.000 2.077 92 E HA -0.201 4.126 4.350 -0.039 0.000 0.193 92 E C 1.773 178.428 176.600 0.091 0.000 0.989 92 E CA 1.350 57.751 56.400 0.002 0.000 0.800 92 E CB -0.245 29.472 29.700 0.029 0.000 0.746 92 E HN 0.562 nan 8.360 nan 0.000 0.452 93 F N 2.046 122.008 119.950 0.020 0.000 2.102 93 F HA -0.139 4.366 4.527 -0.037 0.000 0.298 93 F C 2.312 178.173 175.800 0.102 0.000 1.105 93 F CA 1.371 59.426 58.000 0.092 0.000 1.239 93 F CB -0.561 38.456 39.000 0.029 0.000 0.991 93 F HN -0.078 nan 8.300 nan 0.000 0.474 94 R N 0.901 121.408 120.500 0.011 0.000 2.113 94 R HA -0.204 4.112 4.340 -0.039 0.000 0.244 94 R C 1.799 178.081 176.300 -0.029 0.000 1.142 94 R CA 2.298 58.349 56.100 -0.082 0.000 0.953 94 R CB -1.095 29.187 30.300 -0.030 0.000 0.860 94 R HN 0.287 nan 8.270 nan 0.000 0.438 95 D N -0.536 119.852 120.400 -0.020 0.000 2.097 95 D HA -0.140 4.477 4.640 -0.039 0.000 0.195 95 D C 1.964 178.270 176.300 0.010 0.000 0.989 95 D CA 1.041 55.012 54.000 -0.050 0.000 0.827 95 D CB -0.533 40.187 40.800 -0.133 0.000 0.966 95 D HN 0.389 nan 8.370 nan 0.000 0.456 96 H N 0.336 119.497 119.070 0.151 0.000 2.387 96 H HA -0.032 4.504 4.556 -0.034 0.000 0.299 96 H C 2.390 177.908 175.328 0.318 0.000 1.099 96 H CA 0.569 56.769 56.048 0.253 0.000 1.315 96 H CB -0.393 29.621 29.762 0.421 0.000 1.380 96 H HN 0.190 nan 8.280 nan 0.000 0.513 97 L N -0.027 121.355 121.223 0.266 0.000 2.131 97 L HA -0.156 4.161 4.340 -0.039 0.000 0.210 97 L C 2.570 179.536 176.870 0.161 0.000 1.092 97 L CA 0.850 55.777 54.840 0.145 0.000 0.759 97 L CB -0.288 41.698 42.059 -0.120 0.000 0.903 97 L HN 0.122 nan 8.230 nan 0.000 0.435 98 S N -0.806 114.961 115.700 0.112 0.000 2.356 98 S HA -0.224 4.223 4.470 -0.039 0.000 0.223 98 S C 2.202 176.870 174.600 0.113 0.000 1.032 98 S CA 1.716 59.970 58.200 0.090 0.000 1.005 98 S CB -0.257 62.973 63.200 0.050 0.000 0.867 98 S HN 0.505 nan 8.310 nan 0.000 0.449 99 S N 0.526 116.295 115.700 0.115 0.000 2.368 99 S HA -0.028 4.418 4.470 -0.039 0.000 0.224 99 S C 1.634 176.272 174.600 0.063 0.000 1.029 99 S CA 0.833 59.067 58.200 0.056 0.000 0.988 99 S CB -0.507 62.691 63.200 -0.004 0.000 0.838 99 S HN 0.408 nan 8.310 nan 0.000 0.462 100 F N 1.783 121.803 119.950 0.116 0.000 2.171 100 F HA 0.012 4.512 4.527 -0.045 0.000 0.300 100 F C 3.024 178.942 175.800 0.196 0.000 1.090 100 F CA 1.268 59.346 58.000 0.131 0.000 1.293 100 F CB -0.790 38.253 39.000 0.072 0.000 1.013 100 F HN 0.312 nan 8.300 nan 0.000 0.486 101 S N -0.160 115.739 115.700 0.332 0.000 2.356 101 S HA -0.257 4.190 4.470 -0.039 0.000 0.223 101 S C 2.113 176.864 174.600 0.252 0.000 1.032 101 S CA 1.858 60.236 58.200 0.296 0.000 1.005 101 S CB -0.562 62.756 63.200 0.197 0.000 0.867 101 S HN 0.454 nan 8.310 nan 0.000 0.449 102 D N -0.493 120.012 120.400 0.174 0.000 2.149 102 D HA -0.179 4.438 4.640 -0.039 0.000 0.198 102 D C 1.785 178.157 176.300 0.121 0.000 0.990 102 D CA 1.489 55.555 54.000 0.110 0.000 0.839 102 D CB -0.594 40.254 40.800 0.079 0.000 0.948 102 D HN 0.613 nan 8.370 nan 0.000 0.460 103 Y N -0.142 120.195 120.300 0.061 0.000 2.114 103 Y HA -0.252 4.276 4.550 -0.037 0.000 0.284 103 Y C 2.220 178.185 175.900 0.108 0.000 1.143 103 Y CA 2.128 60.262 58.100 0.056 0.000 1.135 103 Y CB -1.046 37.431 38.460 0.029 0.000 0.980 103 Y HN 0.073 nan 8.280 nan 0.000 0.499 104 Y N 0.686 121.057 120.300 0.118 0.000 2.114 104 Y HA -0.317 4.210 4.550 -0.039 0.000 0.282 104 Y C 2.317 178.185 175.900 -0.053 0.000 1.165 104 Y CA 1.885 60.005 58.100 0.035 0.000 1.148 104 Y CB -1.067 37.463 38.460 0.116 0.000 0.972 104 Y HN 0.150 nan 8.280 nan 0.000 0.504 105 A N -0.635 122.010 122.820 -0.291 0.000 2.121 105 A HA -0.070 4.227 4.320 -0.039 0.000 0.218 105 A C 2.320 179.747 177.584 -0.262 0.000 1.154 105 A CA 1.495 53.312 52.037 -0.368 0.000 0.679 105 A CB -1.101 17.788 19.000 -0.186 0.000 0.795 105 A HN 0.598 nan 8.150 nan 0.000 0.458 106 S N -0.869 114.688 115.700 -0.239 0.000 2.558 106 S HA 0.152 4.598 4.470 -0.039 0.000 0.217 106 S C 1.617 176.066 174.600 -0.251 0.000 0.975 106 S CA 0.421 58.492 58.200 -0.216 0.000 0.912 106 S CB -0.448 62.632 63.200 -0.199 0.000 0.776 106 S HN 0.437 nan 8.310 nan 0.000 0.526 107 L N 1.312 122.355 121.223 -0.300 0.000 2.109 107 L HA 0.227 4.543 4.340 -0.039 0.000 0.207 107 L C 1.780 178.560 176.870 -0.150 0.000 1.086 107 L CA 0.679 55.372 54.840 -0.246 0.000 0.760 107 L CB -1.400 40.535 42.059 -0.207 0.000 0.910 107 L HN 0.658 nan 8.230 nan 0.000 0.437 108 G N 0.000 108.712 108.800 -0.147 0.000 2.804 108 G HA2 -0.215 3.721 3.960 -0.039 0.000 0.230 108 G HA3 -0.215 3.721 3.960 -0.039 0.000 0.230 108 G C -2.407 172.456 174.900 -0.062 0.000 1.386 108 G CA -0.534 44.508 45.100 -0.098 0.000 0.875 108 G HN 0.163 nan 8.290 nan 0.000 0.557 109 P HA 0.399 nan 4.420 nan 0.000 0.274 109 P C -2.075 175.225 177.300 0.000 0.000 1.237 109 P CA -0.852 62.243 63.100 -0.008 0.000 0.793 109 P CB -0.308 31.390 31.700 -0.005 0.000 0.977 110 P HA 0.233 nan 4.420 nan 0.000 0.272 110 P C -0.037 177.271 177.300 0.014 0.000 1.254 110 P CA 0.037 63.149 63.100 0.021 0.000 0.795 110 P CB 0.415 32.136 31.700 0.035 0.000 1.022 115 L N 2.498 123.738 121.223 0.029 0.000 2.990 115 L HA 0.339 4.655 4.340 -0.039 0.000 0.231 115 L C -1.276 175.614 176.870 0.034 0.000 1.341 115 L CA -0.676 54.185 54.840 0.036 0.000 1.208 115 L CB -0.288 41.797 42.059 0.044 0.000 1.571 115 L HN 0.160 nan 8.230 nan 0.000 0.453 116 P HA 0.203 nan 4.420 nan 0.000 0.267 116 P C 0.092 177.405 177.300 0.022 0.000 1.289 116 P CA 0.091 63.205 63.100 0.023 0.000 0.866 116 P CB 0.914 32.625 31.700 0.018 0.000 1.309 120 K N 1.838 122.224 120.400 -0.022 0.000 2.276 120 K HA 0.314 4.611 4.320 -0.039 0.000 0.283 120 K C 0.380 176.977 176.600 -0.005 0.000 1.044 120 K CA -0.649 55.621 56.287 -0.028 0.000 0.944 120 K CB 1.972 34.455 32.500 -0.029 0.000 1.012 120 K HN 0.215 nan 8.250 nan 0.000 0.472 121 L N 2.116 123.346 121.223 0.011 0.000 2.354 121 L HA 0.137 4.454 4.340 -0.039 0.000 0.212 121 L C 0.350 177.161 176.870 -0.100 0.000 1.091 121 L CA 1.215 56.099 54.840 0.074 0.000 0.828 121 L CB -0.180 42.015 42.059 0.227 0.000 0.973 121 L HN 0.592 nan 8.230 nan 0.000 0.461 122 K N -1.440 118.893 120.400 -0.111 0.000 2.589 122 K HA 0.486 4.782 4.320 -0.039 0.000 0.265 122 K C -1.487 175.128 176.600 0.026 0.000 0.935 122 K CA -0.257 55.892 56.287 -0.230 0.000 0.850 122 K CB 1.465 33.638 32.500 -0.544 0.000 1.372 122 K HN -0.183 nan 8.250 nan 0.000 0.420 123 S N 1.823 117.507 115.700 -0.027 0.000 2.541 123 S HA 0.563 5.010 4.470 -0.039 0.000 0.280 123 S C -1.579 173.046 174.600 0.042 0.000 1.112 123 S CA -0.914 57.337 58.200 0.085 0.000 0.925 123 S CB 1.770 64.994 63.200 0.039 0.000 1.067 123 S HN 0.533 nan 8.310 nan 0.000 0.479 124 E N 1.194 121.467 120.200 0.122 0.000 2.433 124 E HA 0.517 4.844 4.350 -0.039 0.000 0.273 124 E C -1.075 175.524 176.600 -0.001 0.000 0.950 124 E CA -0.737 55.639 56.400 -0.040 0.000 0.796 124 E CB 2.238 31.736 29.700 -0.337 0.000 1.330 124 E HN 0.583 nan 8.360 nan 0.000 0.455 125 M N 1.573 121.150 119.600 -0.038 0.000 2.386 125 M HA 0.485 4.942 4.480 -0.039 0.000 0.293 125 M C -1.625 174.665 176.300 -0.016 0.000 1.120 125 M CA -0.369 54.901 55.300 -0.050 0.000 0.909 125 M CB 1.675 34.254 32.600 -0.035 0.000 1.661 125 M HN 0.470 nan 8.290 nan 0.000 0.452 126 M N 4.566 124.157 119.600 -0.015 0.000 2.528 126 M HA 0.603 5.059 4.480 -0.039 0.000 0.321 126 M C -1.101 175.246 176.300 0.078 0.000 1.153 126 M CA -0.927 54.417 55.300 0.074 0.000 0.951 126 M CB 2.268 34.916 32.600 0.080 0.000 1.705 126 M HN 0.457 nan 8.290 nan 0.000 0.451 127 I N 2.316 122.932 120.570 0.076 0.000 2.509 127 I HA 0.472 4.618 4.170 -0.039 0.000 0.293 127 I C -0.646 175.521 176.117 0.083 0.000 1.020 127 I CA -0.614 60.713 61.300 0.045 0.000 1.088 127 I CB 1.817 39.813 38.000 -0.006 0.000 1.267 127 I HN 0.587 nan 8.210 nan 0.000 0.430 128 K N 5.729 126.184 120.400 0.092 0.000 2.740 128 K HA 0.382 4.679 4.320 -0.039 0.000 0.246 128 K C -0.375 176.237 176.600 0.020 0.000 1.021 128 K CA -0.149 56.189 56.287 0.085 0.000 1.021 128 K CB 0.604 33.215 32.500 0.184 0.000 1.233 128 K HN 0.607 nan 8.250 nan 0.000 0.497 129 D N 1.704 122.066 120.400 -0.065 0.000 4.134 129 D HA -0.343 4.274 4.640 -0.039 0.000 0.141 129 D C 0.608 176.702 176.300 -0.345 0.000 0.779 129 D CA 2.194 56.072 54.000 -0.203 0.000 1.126 129 D CB -0.911 39.852 40.800 -0.062 0.000 0.523 129 D HN 0.591 nan 8.370 nan 0.000 0.513 130 Y N 1.474 121.762 120.300 -0.019 0.000 2.466 130 Y HA 0.238 4.763 4.550 -0.041 0.000 0.272 130 Y C 1.030 176.886 175.900 -0.074 0.000 1.169 130 Y CA 0.265 58.342 58.100 -0.039 0.000 1.285 130 Y CB 0.371 38.809 38.460 -0.037 0.000 1.078 130 Y HN -0.101 nan 8.280 nan 0.000 0.523 131 R N 1.112 121.613 120.500 0.002 0.000 2.294 131 R HA 0.497 4.813 4.340 -0.039 0.000 0.319 131 R C -0.344 175.812 176.300 -0.240 0.000 0.984 131 R CA -0.521 55.490 56.100 -0.147 0.000 0.861 131 R CB 1.220 31.434 30.300 -0.142 0.000 1.104 131 R HN 0.051 nan 8.270 nan 0.000 0.451 132 R N 2.377 122.652 120.500 -0.375 0.000 2.589 132 R HA 0.359 4.676 4.340 -0.039 0.000 0.293 132 R C -1.114 174.786 176.300 -0.667 0.000 0.963 132 R CA -0.705 55.140 56.100 -0.424 0.000 0.905 132 R CB 1.551 31.604 30.300 -0.412 0.000 1.144 132 R HN 0.511 nan 8.270 nan 0.000 0.459 133 Y N 1.695 121.761 120.300 -0.391 0.000 2.326 133 Y HA 0.306 4.833 4.550 -0.039 0.000 0.329 133 Y C -0.851 174.797 175.900 -0.419 0.000 0.973 133 Y CA -0.885 57.019 58.100 -0.327 0.000 1.162 133 Y CB 1.284 39.604 38.460 -0.232 0.000 1.147 133 Y HN 0.443 nan 8.280 nan 0.000 0.456 134 Y N 3.829 124.150 120.300 0.035 0.000 2.341 134 Y HA 0.454 5.004 4.550 0.001 0.000 0.340 134 Y C -0.284 175.587 175.900 -0.049 0.000 0.997 134 Y CA -0.927 57.169 58.100 -0.006 0.000 1.149 134 Y CB 0.799 39.250 38.460 -0.015 0.000 1.171 134 Y HN 0.425 nan 8.280 nan 0.000 0.494 135 L N 5.169 126.426 121.223 0.056 0.000 2.272 135 L HA 0.391 4.708 4.340 -0.039 0.000 0.284 135 L C -0.883 175.972 176.870 -0.024 0.000 1.045 135 L CA -0.397 54.395 54.840 -0.080 0.000 0.842 135 L CB 0.441 42.417 42.059 -0.138 0.000 1.224 135 L HN 0.554 nan 8.230 nan 0.000 0.430 136 D N 4.270 124.624 120.400 -0.076 0.000 2.453 136 D HA 0.226 4.843 4.640 -0.039 0.000 0.238 136 D C -0.383 175.823 176.300 -0.156 0.000 1.088 136 D CA -0.520 53.451 54.000 -0.049 0.000 0.854 136 D CB 2.767 43.542 40.800 -0.041 0.000 1.076 136 D HN 0.181 nan 8.370 nan 0.000 0.533 137 L N 2.848 124.031 121.223 -0.067 0.000 2.485 137 L HA 0.124 4.440 4.340 -0.039 0.000 0.279 137 L C 0.190 176.949 176.870 -0.185 0.000 1.124 137 L CA 0.691 55.468 54.840 -0.106 0.000 0.888 137 L CB -0.273 41.889 42.059 0.172 0.000 1.217 137 L HN 0.165 nan 8.230 nan 0.000 0.464 138 K N 3.403 123.511 120.400 -0.486 0.000 2.354 138 K HA 0.615 4.912 4.320 -0.039 0.000 0.238 138 K C -0.906 175.373 176.600 -0.534 0.000 1.068 138 K CA -0.892 55.071 56.287 -0.540 0.000 0.925 138 K CB 1.448 33.486 32.500 -0.769 0.000 1.286 138 K HN 0.525 nan 8.250 nan 0.000 0.500 139 E N 0.533 120.563 120.200 -0.283 0.000 2.331 139 E HA 0.226 4.552 4.350 -0.039 0.000 0.275 139 E C -1.608 175.071 176.600 0.132 0.000 0.895 139 E CA -0.491 55.889 56.400 -0.033 0.000 0.753 139 E CB 1.796 31.506 29.700 0.015 0.000 1.216 139 E HN 0.773 nan 8.360 nan 0.000 0.434 140 N N 0.537 119.385 118.700 0.247 0.000 3.506 140 N HA 0.412 5.129 4.740 -0.039 0.000 0.331 140 N C 0.608 176.200 175.510 0.136 0.000 1.631 140 N CA -0.395 52.778 53.050 0.205 0.000 0.786 140 N CB 0.734 39.378 38.487 0.261 0.000 2.023 140 N HN 0.305 nan 8.380 nan 0.000 0.621 141 A N 0.141 123.019 122.820 0.097 0.000 1.978 141 A HA -0.128 4.169 4.320 -0.039 0.000 0.220 141 A C 2.066 179.689 177.584 0.065 0.000 1.170 141 A CA 1.266 53.343 52.037 0.066 0.000 0.636 141 A CB -0.730 18.296 19.000 0.044 0.000 0.810 141 A HN 0.606 nan 8.150 nan 0.000 0.448 142 R N -1.464 119.079 120.500 0.072 0.000 2.312 142 R HA 0.304 4.620 4.340 -0.039 0.000 0.205 142 R C 0.788 177.143 176.300 0.092 0.000 0.904 142 R CA 0.726 56.861 56.100 0.059 0.000 1.052 142 R CB 0.186 30.498 30.300 0.020 0.000 1.014 142 R HN 0.645 nan 8.270 nan 0.000 0.503 143 G N 0.373 109.256 108.800 0.138 0.000 2.302 143 G HA2 -0.072 3.864 3.960 -0.039 0.000 0.276 143 G HA3 -0.072 3.864 3.960 -0.039 0.000 0.276 143 G C -1.514 173.525 174.900 0.232 0.000 1.316 143 G CA -0.992 44.204 45.100 0.160 0.000 0.988 143 G HN 0.136 nan 8.290 nan 0.000 0.479 144 R N -0.420 120.196 120.500 0.194 0.000 2.428 144 R HA 0.757 5.074 4.340 -0.039 0.000 0.294 144 R C -0.532 175.878 176.300 0.182 0.000 1.000 144 R CA -0.331 55.850 56.100 0.135 0.000 0.960 144 R CB 0.933 31.293 30.300 0.099 0.000 1.076 144 R HN 0.733 nan 8.270 nan 0.000 0.475 145 F N 0.250 120.176 119.950 -0.040 0.000 2.619 145 F HA 0.450 4.953 4.527 -0.040 0.000 0.308 145 F C -1.654 174.086 175.800 -0.099 0.000 1.097 145 F CA -1.617 56.335 58.000 -0.080 0.000 0.953 145 F CB 0.861 39.839 39.000 -0.037 0.000 1.287 145 F HN 0.227 nan 8.300 nan 0.000 0.446 146 L N 3.859 125.055 121.223 -0.045 0.000 2.268 146 L HA 0.481 4.798 4.340 -0.039 0.000 0.289 146 L C 0.157 177.018 176.870 -0.015 0.000 1.064 146 L CA -0.221 54.507 54.840 -0.187 0.000 0.824 146 L CB 0.450 42.305 42.059 -0.339 0.000 1.202 146 L HN 0.802 nan 8.230 nan 0.000 0.433 147 R N 3.837 124.336 120.500 -0.001 0.000 2.347 147 R HA 0.422 4.738 4.340 -0.039 0.000 0.304 147 R C -1.091 175.204 176.300 -0.009 0.000 1.072 147 R CA -0.174 55.988 56.100 0.103 0.000 0.980 147 R CB 0.917 31.308 30.300 0.151 0.000 0.986 147 R HN 0.568 nan 8.270 nan 0.000 0.448 148 V N 3.408 123.323 119.914 0.002 0.000 2.376 148 V HA 0.431 4.528 4.120 -0.039 0.000 0.287 148 V C -1.009 175.109 176.094 0.041 0.000 1.015 148 V CA -0.303 61.971 62.300 -0.043 0.000 0.834 148 V CB 1.859 33.546 31.823 -0.227 0.000 1.001 148 V HN 0.726 nan 8.190 nan 0.000 0.428 149 S N 5.988 121.743 115.700 0.092 0.000 2.437 149 S HA 0.497 4.943 4.470 -0.039 0.000 0.305 149 S C -0.588 174.073 174.600 0.102 0.000 1.109 149 S CA -0.389 57.886 58.200 0.126 0.000 1.099 149 S CB 1.419 64.726 63.200 0.179 0.000 1.004 149 S HN 0.943 nan 8.310 nan 0.000 0.475 150 Q N 2.360 122.181 119.800 0.034 0.000 2.307 150 Q HA 0.537 4.854 4.340 -0.039 0.000 0.262 150 Q C -0.853 175.075 176.000 -0.120 0.000 0.961 150 Q CA -0.538 55.166 55.803 -0.166 0.000 0.882 150 Q CB 0.921 29.607 28.738 -0.086 0.000 1.264 150 Q HN 0.723 nan 8.270 nan 0.000 0.446 151 T N 1.250 115.686 114.554 -0.197 0.000 2.886 151 T HA 0.590 4.916 4.350 -0.039 0.000 0.292 151 T C -0.505 174.120 174.700 -0.125 0.000 1.012 151 T CA -0.722 61.331 62.100 -0.079 0.000 0.982 151 T CB 0.843 69.743 68.868 0.053 0.000 1.018 151 T HN 0.445 nan 8.240 nan 0.000 0.451 152 I N 4.045 124.575 120.570 -0.068 0.000 2.306 152 I HA 0.305 4.452 4.170 -0.039 0.000 0.288 152 I C 1.268 177.382 176.117 -0.004 0.000 1.036 152 I CA -0.272 61.003 61.300 -0.042 0.000 1.221 152 I CB 1.459 39.432 38.000 -0.045 0.000 1.385 152 I HN 0.953 nan 8.210 nan 0.000 0.472 153 T N 2.066 116.640 114.554 0.033 0.000 2.802 153 T HA 0.264 4.590 4.350 -0.039 0.000 0.305 153 T C 0.898 175.622 174.700 0.040 0.000 1.053 153 T CA -0.471 61.660 62.100 0.052 0.000 1.058 153 T CB 0.680 69.599 68.868 0.085 0.000 0.988 153 T HN 0.581 nan 8.240 nan 0.000 0.539 154 R N 0.169 120.686 120.500 0.029 0.000 3.531 154 R HA -0.072 4.244 4.340 -0.039 0.000 0.280 154 R C 1.383 177.665 176.300 -0.030 0.000 1.130 154 R CA 1.332 57.432 56.100 0.001 0.000 0.757 154 R CB -2.741 27.556 30.300 -0.005 0.000 1.218 154 R HN 2.466 nan 8.270 nan 0.000 0.454 155 G N -3.376 105.412 108.800 -0.021 0.000 2.192 155 G HA2 -0.069 3.868 3.960 -0.039 0.000 0.193 155 G HA3 -0.069 3.868 3.960 -0.039 0.000 0.193 155 G C 0.575 175.456 174.900 -0.033 0.000 0.999 155 G CA -0.068 45.014 45.100 -0.029 0.000 0.659 155 G HN 1.439 nan 8.290 nan 0.000 0.503 156 G N 0.436 109.216 108.800 -0.034 0.000 2.588 156 G HA2 0.617 4.554 3.960 -0.039 0.000 0.278 156 G HA3 0.617 4.554 3.960 -0.039 0.000 0.278 156 G C -1.443 173.439 174.900 -0.029 0.000 1.307 156 G CA -0.229 44.847 45.100 -0.040 0.000 1.016 156 G HN 0.303 nan 8.290 nan 0.000 0.503 157 P HA 0.272 nan 4.420 nan 0.000 0.275 157 P C -0.567 176.727 177.300 -0.011 0.000 1.228 157 P CA -0.223 62.867 63.100 -0.018 0.000 0.786 157 P CB 1.039 32.728 31.700 -0.020 0.000 0.927 158 R N 0.602 121.104 120.500 0.003 0.000 2.732 158 R HA 0.825 5.142 4.340 -0.039 0.000 0.278 158 R C -0.594 175.725 176.300 0.032 0.000 0.976 158 R CA -0.746 55.362 56.100 0.013 0.000 0.963 158 R CB 1.393 31.703 30.300 0.016 0.000 1.150 158 R HN 0.619 nan 8.270 nan 0.000 0.478 159 S N 0.104 115.831 115.700 0.045 0.000 2.627 159 S HA 0.307 4.753 4.470 -0.039 0.000 0.268 159 S C -1.514 173.130 174.600 0.072 0.000 1.130 159 S CA -1.109 57.129 58.200 0.063 0.000 0.819 159 S CB 1.677 64.928 63.200 0.086 0.000 1.100 159 S HN 0.904 nan 8.310 nan 0.000 0.465 160 Q N 0.176 120.020 119.800 0.074 0.000 2.462 160 Q HA 0.787 5.104 4.340 -0.039 0.000 0.285 160 Q C -1.287 174.766 176.000 0.089 0.000 1.035 160 Q CA -1.251 54.600 55.803 0.080 0.000 0.799 160 Q CB 1.724 30.506 28.738 0.074 0.000 1.452 160 Q HN 1.096 nan 8.270 nan 0.000 0.404 161 I N -2.100 118.534 120.570 0.106 0.000 2.892 161 I HA 0.940 5.086 4.170 -0.039 0.000 0.306 161 I C -1.151 175.058 176.117 0.152 0.000 1.078 161 I CA -1.192 60.199 61.300 0.153 0.000 1.032 161 I CB 2.452 40.604 38.000 0.254 0.000 1.229 161 I HN 0.731 nan 8.210 nan 0.000 0.435 162 A N 5.865 128.795 122.820 0.184 0.000 2.323 162 A HA 0.577 4.873 4.320 -0.039 0.000 0.305 162 A C -0.922 176.805 177.584 0.238 0.000 1.275 162 A CA -0.486 51.655 52.037 0.174 0.000 0.804 162 A CB 0.949 19.916 19.000 -0.054 0.000 1.152 162 A HN 0.719 nan 8.150 nan 0.000 0.487 163 L N 4.603 125.906 121.223 0.134 0.000 2.261 163 L HA 0.402 4.719 4.340 -0.039 0.000 0.289 163 L C -2.528 174.349 176.870 0.010 0.000 1.059 163 L CA -1.859 52.937 54.840 -0.073 0.000 0.816 163 L CB 1.203 43.029 42.059 -0.388 0.000 1.191 163 L HN 0.331 nan 8.230 nan 0.000 0.431 164 P HA -0.007 nan 4.420 nan 0.000 0.264 164 P C 0.400 177.642 177.300 -0.098 0.000 1.183 164 P CA 0.204 63.335 63.100 0.051 0.000 0.763 164 P CB 0.753 32.493 31.700 0.067 0.000 0.807 165 A N 4.525 127.231 122.820 -0.190 0.000 1.948 165 A HA -0.268 4.028 4.320 -0.039 0.000 0.220 165 A C 1.957 179.167 177.584 -0.623 0.000 1.177 165 A CA 1.810 53.530 52.037 -0.528 0.000 0.636 165 A CB -1.193 17.277 19.000 -0.882 0.000 0.815 165 A HN 0.726 nan 8.150 nan 0.000 0.449 166 Q N -0.980 118.613 119.800 -0.344 0.000 2.368 166 Q HA -0.086 4.231 4.340 -0.039 0.000 0.210 166 Q C 1.466 177.454 176.000 -0.019 0.000 0.982 166 Q CA 1.478 57.251 55.803 -0.051 0.000 0.884 166 Q CB -0.607 28.180 28.738 0.081 0.000 0.933 166 Q HN 0.485 nan 8.270 nan 0.000 0.460 167 G N 0.074 108.830 108.800 -0.073 0.000 3.088 167 G HA2 0.149 4.085 3.960 -0.039 0.000 0.217 167 G HA3 0.149 4.085 3.960 -0.039 0.000 0.217 167 G C 1.157 176.023 174.900 -0.056 0.000 1.159 167 G CA -0.250 44.823 45.100 -0.045 0.000 0.760 167 G HN 0.151 nan 8.290 nan 0.000 0.550 168 M N 0.410 119.952 119.600 -0.096 0.000 2.117 168 M HA -0.021 4.436 4.480 -0.039 0.000 0.262 168 M C 2.259 178.552 176.300 -0.012 0.000 1.065 168 M CA 1.250 56.496 55.300 -0.090 0.000 1.114 168 M CB -0.232 32.309 32.600 -0.098 0.000 1.361 168 M HN 0.120 nan 8.290 nan 0.000 0.408 169 I N 0.210 120.794 120.570 0.023 0.000 2.226 169 I HA -0.222 3.925 4.170 -0.039 0.000 0.245 169 I C 2.354 178.480 176.117 0.016 0.000 1.100 169 I CA 1.455 62.773 61.300 0.030 0.000 1.374 169 I CB -1.255 36.774 38.000 0.048 0.000 1.057 169 I HN 0.313 nan 8.210 nan 0.000 0.413 170 E N 0.194 120.404 120.200 0.017 0.000 2.077 170 E HA -0.215 4.112 4.350 -0.039 0.000 0.193 170 E C 2.160 178.748 176.600 -0.021 0.000 0.989 170 E CA 1.082 57.480 56.400 -0.004 0.000 0.800 170 E CB -0.498 29.201 29.700 -0.002 0.000 0.746 170 E HN 0.379 nan 8.360 nan 0.000 0.452 171 F N 1.875 121.727 119.950 -0.163 0.000 2.102 171 F HA -0.152 4.354 4.527 -0.035 0.000 0.298 171 F C 2.680 178.354 175.800 -0.210 0.000 1.105 171 F CA 1.567 59.440 58.000 -0.212 0.000 1.239 171 F CB -0.075 38.742 39.000 -0.305 0.000 0.991 171 F HN -0.107 nan 8.300 nan 0.000 0.474 172 R N 0.426 120.958 120.500 0.052 0.000 2.112 172 R HA -0.221 4.096 4.340 -0.039 0.000 0.242 172 R C 1.875 178.142 176.300 -0.054 0.000 1.137 172 R CA 2.394 58.472 56.100 -0.037 0.000 0.944 172 R CB -0.712 29.567 30.300 -0.034 0.000 0.857 172 R HN 0.253 nan 8.270 nan 0.000 0.435 173 D N 0.021 120.393 120.400 -0.046 0.000 2.117 173 D HA -0.126 4.490 4.640 -0.039 0.000 0.197 173 D C 1.759 178.013 176.300 -0.076 0.000 0.987 173 D CA 1.471 55.442 54.000 -0.049 0.000 0.829 173 D CB -0.378 40.402 40.800 -0.034 0.000 0.961 173 D HN 0.402 nan 8.370 nan 0.000 0.460 174 A N 0.670 123.415 122.820 -0.125 0.000 1.883 174 A HA -0.172 4.124 4.320 -0.039 0.000 0.217 174 A C 2.114 179.607 177.584 -0.151 0.000 1.186 174 A CA 1.062 53.001 52.037 -0.165 0.000 0.624 174 A CB -0.719 18.114 19.000 -0.279 0.000 0.822 174 A HN 0.153 nan 8.150 nan 0.000 0.444 175 L N -0.275 120.843 121.223 -0.175 0.000 2.046 175 L HA -0.124 4.193 4.340 -0.039 0.000 0.208 175 L C 2.717 179.562 176.870 -0.042 0.000 1.077 175 L CA 2.430 57.210 54.840 -0.100 0.000 0.747 175 L CB -1.370 40.642 42.059 -0.078 0.000 0.896 175 L HN 0.393 nan 8.230 nan 0.000 0.432 176 T N -0.514 114.014 114.554 -0.044 0.000 2.720 176 T HA -0.193 4.133 4.350 -0.039 0.000 0.268 176 T C 1.505 176.194 174.700 -0.018 0.000 1.037 176 T CA 1.594 63.678 62.100 -0.025 0.000 1.144 176 T CB -0.278 68.573 68.868 -0.027 0.000 0.864 176 T HN 0.573 nan 8.240 nan 0.000 0.444 177 D N 0.709 121.095 120.400 -0.023 0.000 2.305 177 D HA -0.007 4.610 4.640 -0.039 0.000 0.206 177 D C 2.119 178.432 176.300 0.022 0.000 0.974 177 D CA 0.354 54.346 54.000 -0.013 0.000 0.871 177 D CB -0.365 40.423 40.800 -0.019 0.000 0.947 177 D HN 0.356 nan 8.370 nan 0.000 0.516 178 L N 0.281 121.531 121.223 0.046 0.000 2.046 178 L HA -0.126 4.191 4.340 -0.039 0.000 0.208 178 L C 2.801 179.764 176.870 0.156 0.000 1.077 178 L CA 0.854 55.781 54.840 0.144 0.000 0.747 178 L CB -0.416 41.691 42.059 0.081 0.000 0.896 178 L HN 0.018 nan 8.230 nan 0.000 0.432 179 L N -0.644 120.622 121.223 0.072 0.000 2.093 179 L HA -0.182 4.134 4.340 -0.039 0.000 0.208 179 L C 2.511 179.392 176.870 0.019 0.000 1.085 179 L CA 1.146 56.022 54.840 0.059 0.000 0.755 179 L CB -0.492 41.590 42.059 0.038 0.000 0.904 179 L HN 0.263 nan 8.230 nan 0.000 0.435 180 E N -0.248 119.944 120.200 -0.015 0.000 2.077 180 E HA -0.214 4.113 4.350 -0.039 0.000 0.193 180 E C 2.116 178.647 176.600 -0.115 0.000 0.989 180 E CA 0.982 57.350 56.400 -0.052 0.000 0.800 180 E CB 0.094 29.762 29.700 -0.054 0.000 0.746 180 E HN 0.352 nan 8.360 nan 0.000 0.452 181 E N -0.626 119.461 120.200 -0.188 0.000 2.170 181 E HA -0.046 4.280 4.350 -0.039 0.000 0.191 181 E C 0.911 177.104 176.600 -0.679 0.000 0.981 181 E CA 0.825 56.922 56.400 -0.506 0.000 0.830 181 E CB 0.209 29.451 29.700 -0.764 0.000 0.775 181 E HN 0.237 nan 8.360 nan 0.000 0.470 182 F N -1.105 118.836 119.950 -0.014 0.000 2.838 182 F HA 0.366 4.869 4.527 -0.039 0.000 0.329 182 F C 0.984 176.782 175.800 -0.004 0.000 1.116 182 F CA -0.255 57.737 58.000 -0.012 0.000 1.155 182 F CB 0.894 39.881 39.000 -0.022 0.000 1.106 182 F HN -0.154 nan 8.300 nan 0.000 0.538 183 G N 0.000 108.861 108.800 0.102 0.000 5.446 183 G HA2 0.000 3.937 3.960 -0.039 0.000 0.244 183 G HA3 0.000 3.937 3.960 -0.039 0.000 0.244 183 G CA 0.000 45.144 45.100 0.074 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925