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_B 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 0.000 176.611 176.600 0.019 0.000 1.382 41 E CA 0.000 56.432 56.400 0.054 0.000 0.976 41 E CB 0.000 29.752 29.700 0.086 0.000 0.812 42 Q N 3.039 122.835 119.800 -0.007 0.000 2.274 42 Q HA 0.498 4.812 4.340 -0.043 0.000 0.260 42 Q C -0.576 175.367 176.000 -0.096 0.000 0.974 42 Q CA -0.926 54.852 55.803 -0.041 0.000 0.876 42 Q CB 2.480 31.195 28.738 -0.037 0.000 1.297 42 Q HN 0.394 nan 8.270 nan 0.000 0.446 43 E N 1.982 122.121 120.200 -0.100 0.000 2.134 43 E HA 0.145 4.469 4.350 -0.043 0.000 0.278 43 E C -0.320 176.170 176.600 -0.183 0.000 0.959 43 E CA -0.353 55.959 56.400 -0.147 0.000 0.783 43 E CB 0.832 30.468 29.700 -0.106 0.000 1.095 43 E HN 0.646 nan 8.360 nan 0.000 0.399 44 L N 3.652 124.699 121.223 -0.294 0.000 2.202 44 L HA 0.346 4.660 4.340 -0.043 0.000 0.205 44 L C 0.386 176.968 176.870 -0.480 0.000 1.083 44 L CA 0.851 55.430 54.840 -0.434 0.000 0.790 44 L CB 0.039 41.685 42.059 -0.687 0.000 0.942 44 L HN 0.568 nan 8.230 nan 0.000 0.452 45 A N -2.289 120.296 122.820 -0.393 0.000 2.605 45 A HA 0.711 5.006 4.320 -0.043 0.000 0.294 45 A C -0.870 176.634 177.584 -0.132 0.000 1.062 45 A CA -0.453 51.450 52.037 -0.224 0.000 0.682 45 A CB 0.836 19.705 19.000 -0.217 0.000 1.278 45 A HN -0.099 nan 8.150 nan 0.000 0.410 46 T N 1.937 116.460 114.554 -0.052 0.000 2.893 46 T HA 0.656 4.980 4.350 -0.043 0.000 0.293 46 T C -1.010 173.689 174.700 -0.001 0.000 1.027 46 T CA -0.713 61.380 62.100 -0.012 0.000 0.988 46 T CB 1.561 70.447 68.868 0.029 0.000 1.043 46 T HN 0.542 nan 8.240 nan 0.000 0.461 47 K N 2.395 122.789 120.400 -0.009 0.000 2.427 47 K HA 0.555 4.849 4.320 -0.043 0.000 0.252 47 K C -1.111 175.459 176.600 -0.051 0.000 0.931 47 K CA -0.887 55.376 56.287 -0.041 0.000 0.793 47 K CB 2.673 35.115 32.500 -0.097 0.000 1.211 47 K HN 0.442 nan 8.250 nan 0.000 0.426 48 M N 3.844 123.396 119.600 -0.080 0.000 2.321 48 M HA 0.388 4.842 4.480 -0.043 0.000 0.315 48 M C -1.951 174.261 176.300 -0.146 0.000 1.052 48 M CA -1.011 54.175 55.300 -0.191 0.000 0.936 48 M CB 1.188 33.679 32.600 -0.183 0.000 1.639 48 M HN 0.405 nan 8.290 nan 0.000 0.433 49 L N 4.165 125.306 121.223 -0.137 0.000 2.365 49 L HA 0.527 4.841 4.340 -0.043 0.000 0.273 49 L C -0.349 176.531 176.870 0.015 0.000 1.000 49 L CA -0.183 54.637 54.840 -0.034 0.000 0.819 49 L CB 2.163 44.227 42.059 0.008 0.000 1.284 49 L HN 0.661 nan 8.230 nan 0.000 0.418 50 Q N 3.944 123.757 119.800 0.023 0.000 2.347 50 Q HA 0.630 4.944 4.340 -0.043 0.000 0.262 50 Q C -1.185 174.867 176.000 0.087 0.000 0.980 50 Q CA -0.233 55.595 55.803 0.043 0.000 0.867 50 Q CB 2.146 30.890 28.738 0.009 0.000 1.242 50 Q HN 0.479 nan 8.270 nan 0.000 0.453 51 I N 2.381 123.042 120.570 0.152 0.000 2.468 51 I HA 0.107 4.251 4.170 -0.043 0.000 0.285 51 I C -0.010 176.186 176.117 0.131 0.000 1.039 51 I CA -0.501 60.891 61.300 0.152 0.000 1.074 51 I CB 1.857 39.980 38.000 0.205 0.000 1.228 51 I HN 0.675 nan 8.210 nan 0.000 0.436 52 Q N 5.467 125.316 119.800 0.082 0.000 2.417 52 Q HA -0.322 3.992 4.340 -0.043 0.000 0.350 52 Q C 0.803 176.830 176.000 0.046 0.000 1.364 52 Q CA 0.894 56.734 55.803 0.062 0.000 1.024 52 Q CB -0.429 28.348 28.738 0.065 0.000 1.235 52 Q HN 1.188 nan 8.270 nan 0.000 0.388 53 S N -2.665 113.056 115.700 0.034 0.000 2.929 53 S HA -0.278 4.167 4.470 -0.043 0.000 0.271 53 S C -0.098 174.497 174.600 -0.009 0.000 1.295 53 S CA 1.842 60.049 58.200 0.011 0.000 1.277 53 S CB -1.163 62.039 63.200 0.003 0.000 1.557 53 S HN 0.674 nan 8.310 nan 0.000 0.666 54 K N 0.708 121.110 120.400 0.002 0.000 2.185 54 K HA 0.721 5.016 4.320 -0.043 0.000 0.240 54 K C 0.087 176.627 176.600 -0.100 0.000 0.983 54 K CA -1.007 55.226 56.287 -0.089 0.000 0.873 54 K CB 0.932 33.338 32.500 -0.156 0.000 1.118 54 K HN 0.219 nan 8.250 nan 0.000 0.441 55 R N 0.927 121.280 120.500 -0.245 0.000 2.637 55 R HA 0.454 4.768 4.340 -0.043 0.000 0.291 55 R C -1.110 174.904 176.300 -0.476 0.000 0.963 55 R CA -0.643 55.310 56.100 -0.245 0.000 0.901 55 R CB 1.002 31.174 30.300 -0.213 0.000 1.160 55 R HN 0.420 nan 8.270 nan 0.000 0.457 56 F N 1.704 121.530 119.950 -0.206 0.000 2.540 56 F HA 0.404 4.906 4.527 -0.042 0.000 0.317 56 F C -0.696 174.892 175.800 -0.353 0.000 1.104 56 F CA -0.764 57.169 58.000 -0.113 0.000 0.913 56 F CB 1.479 40.532 39.000 0.090 0.000 1.170 56 F HN 0.347 nan 8.300 nan 0.000 0.450 57 Y N 3.371 123.774 120.300 0.171 0.000 2.335 57 Y HA 0.598 5.122 4.550 -0.044 0.000 0.338 57 Y C -0.863 175.063 175.900 0.044 0.000 0.977 57 Y CA -0.994 57.146 58.100 0.066 0.000 1.114 57 Y CB 1.319 39.792 38.460 0.021 0.000 1.182 57 Y HN 0.290 nan 8.280 nan 0.000 0.463 58 L N 4.966 126.235 121.223 0.076 0.000 2.295 58 L HA 0.392 4.707 4.340 -0.043 0.000 0.281 58 L C -0.824 176.042 176.870 -0.007 0.000 1.018 58 L CA -0.376 54.459 54.840 -0.008 0.000 0.841 58 L CB 0.734 42.687 42.059 -0.176 0.000 1.218 58 L HN 0.536 nan 8.230 nan 0.000 0.424 59 D N 2.879 123.274 120.400 -0.009 0.000 2.344 59 D HA 0.325 4.940 4.640 -0.043 0.000 0.239 59 D C -0.416 175.794 176.300 -0.150 0.000 1.064 59 D CA -0.309 53.650 54.000 -0.069 0.000 0.829 59 D CB 2.693 43.461 40.800 -0.053 0.000 1.129 59 D HN 0.050 nan 8.370 nan 0.000 0.506 60 V N 3.378 123.162 119.914 -0.216 0.000 2.455 60 V HA 0.235 4.329 4.120 -0.043 0.000 0.273 60 V C 0.566 176.410 176.094 -0.416 0.000 1.045 60 V CA -0.081 62.029 62.300 -0.315 0.000 0.976 60 V CB 0.547 32.149 31.823 -0.369 0.000 0.993 60 V HN 0.294 nan 8.190 nan 0.000 0.475 61 K N 3.902 123.937 120.400 -0.607 0.000 2.444 61 K HA 0.712 5.006 4.320 -0.043 0.000 0.252 61 K C -1.108 175.096 176.600 -0.661 0.000 0.993 61 K CA -0.936 54.948 56.287 -0.670 0.000 0.847 61 K CB 2.808 34.818 32.500 -0.815 0.000 1.340 61 K HN 0.607 nan 8.250 nan 0.000 0.446 62 Q N 1.446 121.065 119.800 -0.302 0.000 2.284 62 Q HA 0.268 4.583 4.340 -0.043 0.000 0.269 62 Q C -1.596 174.453 176.000 0.082 0.000 1.026 62 Q CA -0.488 55.281 55.803 -0.055 0.000 0.831 62 Q CB 2.085 30.792 28.738 -0.052 0.000 1.322 62 Q HN 0.869 nan 8.270 nan 0.000 0.419 63 N N 0.364 119.181 118.700 0.195 0.000 3.387 63 N HA 0.404 5.119 4.740 -0.043 0.000 0.322 63 N C -0.113 175.462 175.510 0.107 0.000 1.588 63 N CA -0.828 52.307 53.050 0.142 0.000 0.778 63 N CB 1.061 39.645 38.487 0.161 0.000 1.883 63 N HN 0.292 nan 8.380 nan 0.000 0.628 64 R N -0.412 120.130 120.500 0.070 0.000 2.285 64 R HA 0.081 4.395 4.340 -0.043 0.000 0.213 64 R C 1.172 177.500 176.300 0.047 0.000 1.068 64 R CA 0.851 56.981 56.100 0.049 0.000 1.004 64 R CB -0.107 30.210 30.300 0.030 0.000 0.873 64 R HN 0.335 nan 8.270 nan 0.000 0.467 65 R N 0.365 120.898 120.500 0.055 0.000 2.426 65 R HA 0.137 4.452 4.340 -0.043 0.000 0.263 65 R C 0.249 176.599 176.300 0.083 0.000 0.961 65 R CA 0.408 56.530 56.100 0.037 0.000 1.086 65 R CB 0.878 31.164 30.300 -0.023 0.000 1.186 65 R HN 0.288 nan 8.270 nan 0.000 0.537 66 G N 1.339 110.216 108.800 0.129 0.000 2.631 66 G HA2 -0.246 3.688 3.960 -0.043 0.000 0.504 66 G HA3 -0.246 3.688 3.960 -0.043 0.000 0.504 66 G C -1.091 173.978 174.900 0.281 0.000 1.306 66 G CA -0.817 44.379 45.100 0.160 0.000 0.897 66 G HN 0.288 nan 8.290 nan 0.000 0.520 67 R N -0.301 120.336 120.500 0.229 0.000 2.428 67 R HA 0.782 5.096 4.340 -0.043 0.000 0.294 67 R C -0.074 176.414 176.300 0.313 0.000 1.000 67 R CA -0.333 55.872 56.100 0.175 0.000 0.960 67 R CB 0.511 30.855 30.300 0.074 0.000 1.076 67 R HN 1.061 nan 8.270 nan 0.000 0.475 68 F N 0.892 120.880 119.950 0.064 0.000 2.741 68 F HA 0.525 5.028 4.527 -0.040 0.000 0.313 68 F C -1.499 174.353 175.800 0.087 0.000 1.153 68 F CA -1.317 56.740 58.000 0.096 0.000 0.931 68 F CB 1.029 40.115 39.000 0.144 0.000 1.335 68 F HN 0.177 nan 8.300 nan 0.000 0.460 69 I N 2.400 123.119 120.570 0.249 0.000 2.339 69 I HA 0.341 4.486 4.170 -0.043 0.000 0.290 69 I C -0.530 175.736 176.117 0.249 0.000 0.994 69 I CA -0.729 60.648 61.300 0.130 0.000 1.191 69 I CB 1.768 39.833 38.000 0.107 0.000 1.343 69 I HN 0.601 nan 8.210 nan 0.000 0.458 70 K N 6.352 126.834 120.400 0.136 0.000 2.201 70 K HA 0.561 4.855 4.320 -0.043 0.000 0.278 70 K C -1.293 175.301 176.600 -0.011 0.000 1.027 70 K CA -0.450 55.821 56.287 -0.027 0.000 0.909 70 K CB 1.385 33.862 32.500 -0.039 0.000 1.062 70 K HN 0.405 nan 8.250 nan 0.000 0.465 71 V N 3.497 123.398 119.914 -0.021 0.000 2.350 71 V HA 0.473 4.567 4.120 -0.043 0.000 0.285 71 V C -0.372 175.799 176.094 0.128 0.000 1.014 71 V CA -0.935 61.459 62.300 0.156 0.000 0.831 71 V CB 1.023 33.053 31.823 0.345 0.000 1.000 71 V HN 0.894 nan 8.190 nan 0.000 0.433 72 A N 4.029 126.962 122.820 0.188 0.000 2.304 72 A HA 0.772 5.067 4.320 -0.043 0.000 0.323 72 A C -0.272 177.424 177.584 0.186 0.000 1.195 72 A CA -0.546 51.585 52.037 0.156 0.000 0.826 72 A CB 0.999 20.077 19.000 0.130 0.000 1.184 72 A HN 0.848 nan 8.150 nan 0.000 0.496 73 E N 2.700 122.923 120.200 0.038 0.000 2.187 73 E HA 0.498 4.822 4.350 -0.043 0.000 0.268 73 E C -1.302 175.176 176.600 -0.204 0.000 0.896 73 E CA -0.650 55.588 56.400 -0.269 0.000 0.766 73 E CB 0.907 30.452 29.700 -0.257 0.000 1.142 73 E HN 0.488 nan 8.360 nan 0.000 0.408 74 I N 3.946 124.348 120.570 -0.279 0.000 2.330 74 I HA 0.300 4.445 4.170 -0.043 0.000 0.289 74 I C 0.923 176.908 176.117 -0.221 0.000 1.001 74 I CA -0.346 60.857 61.300 -0.162 0.000 1.193 74 I CB 0.554 38.521 38.000 -0.056 0.000 1.345 74 I HN 0.639 nan 8.210 nan 0.000 0.461 75 G N 3.879 112.586 108.800 -0.154 0.000 2.634 75 G HA2 0.346 4.280 3.960 -0.043 0.000 0.255 75 G HA3 0.346 4.280 3.960 -0.043 0.000 0.255 75 G C 0.953 175.794 174.900 -0.099 0.000 1.205 75 G CA 0.140 45.159 45.100 -0.135 0.000 0.884 75 G HN 0.743 nan 8.290 nan 0.000 0.549 76 A N 0.020 122.791 122.820 -0.082 0.000 2.019 76 A HA -0.064 4.230 4.320 -0.043 0.000 0.219 76 A C 1.854 179.411 177.584 -0.044 0.000 1.164 76 A CA 2.148 54.152 52.037 -0.055 0.000 0.644 76 A CB -0.228 18.744 19.000 -0.046 0.000 0.805 76 A HN 0.652 nan 8.150 nan 0.000 0.449 77 D N -2.867 117.504 120.400 -0.048 0.000 2.349 77 D HA 0.290 4.904 4.640 -0.043 0.000 0.214 77 D C 1.170 177.450 176.300 -0.035 0.000 1.063 77 D CA 0.962 54.940 54.000 -0.037 0.000 0.847 77 D CB -0.341 40.436 40.800 -0.038 0.000 0.933 77 D HN 0.749 nan 8.370 nan 0.000 0.513 78 G N 0.761 109.536 108.800 -0.042 0.000 2.194 78 G HA2 -0.321 3.613 3.960 -0.043 0.000 0.236 78 G HA3 -0.321 3.613 3.960 -0.043 0.000 0.236 78 G C 0.370 175.247 174.900 -0.039 0.000 0.987 78 G CA -0.074 45.004 45.100 -0.036 0.000 0.635 78 G HN 0.530 nan 8.290 nan 0.000 0.520 79 R N 1.138 121.612 120.500 -0.044 0.000 2.502 79 R HA 0.386 4.700 4.340 -0.043 0.000 0.292 79 R C 0.479 176.752 176.300 -0.044 0.000 0.998 79 R CA 0.216 56.293 56.100 -0.039 0.000 1.056 79 R CB 0.180 30.456 30.300 -0.041 0.000 0.939 79 R HN 0.397 nan 8.270 nan 0.000 0.411 80 R N 2.026 122.510 120.500 -0.028 0.000 2.312 80 R HA 0.314 4.628 4.340 -0.043 0.000 0.311 80 R C -0.691 175.604 176.300 -0.007 0.000 1.004 80 R CA -0.389 55.698 56.100 -0.022 0.000 0.902 80 R CB 1.817 32.109 30.300 -0.012 0.000 1.073 80 R HN 0.794 nan 8.270 nan 0.000 0.457 81 S N 1.850 117.550 115.700 -0.001 0.000 2.596 81 S HA 0.574 5.019 4.470 -0.043 0.000 0.270 81 S C -1.288 173.338 174.600 0.042 0.000 1.155 81 S CA -1.113 57.103 58.200 0.027 0.000 0.827 81 S CB 2.329 65.547 63.200 0.030 0.000 1.130 81 S HN 0.444 nan 8.310 nan 0.000 0.467 82 Q N 0.213 120.046 119.800 0.054 0.000 2.418 82 Q HA 0.781 5.095 4.340 -0.043 0.000 0.282 82 Q C -0.896 175.125 176.000 0.035 0.000 1.044 82 Q CA -0.634 55.178 55.803 0.014 0.000 0.813 82 Q CB 2.276 30.979 28.738 -0.058 0.000 1.428 82 Q HN 0.936 nan 8.270 nan 0.000 0.402 83 I N -3.006 117.548 120.570 -0.027 0.000 3.145 83 I HA 0.727 4.872 4.170 -0.043 0.000 0.313 83 I C -1.391 174.681 176.117 -0.075 0.000 1.122 83 I CA -1.177 60.174 61.300 0.084 0.000 0.987 83 I CB 2.071 40.171 38.000 0.167 0.000 1.236 83 I HN 0.540 nan 8.210 nan 0.000 0.453 84 Y N 2.636 123.064 120.300 0.213 0.000 2.442 84 Y HA 0.736 5.260 4.550 -0.043 0.000 0.344 84 Y C -0.862 175.179 175.900 0.236 0.000 0.976 84 Y CA -0.725 57.507 58.100 0.220 0.000 1.040 84 Y CB 2.299 40.821 38.460 0.104 0.000 1.228 84 Y HN 0.340 nan 8.280 nan 0.000 0.451 85 L N 2.884 124.314 121.223 0.346 0.000 2.385 85 L HA 0.810 5.125 4.340 -0.043 0.000 0.273 85 L C -0.064 176.947 176.870 0.235 0.000 0.990 85 L CA -1.140 53.812 54.840 0.187 0.000 0.821 85 L CB 1.942 44.045 42.059 0.074 0.000 1.279 85 L HN 0.761 nan 8.230 nan 0.000 0.412 86 A N 1.857 124.783 122.820 0.177 0.000 2.406 86 A HA 0.289 4.583 4.320 -0.043 0.000 0.243 86 A C 0.957 178.619 177.584 0.130 0.000 1.082 86 A CA -0.247 51.892 52.037 0.170 0.000 0.786 86 A CB 0.307 19.384 19.000 0.129 0.000 1.029 86 A HN 0.740 nan 8.150 nan 0.000 0.495 87 L N 1.880 123.180 121.223 0.129 0.000 2.191 87 L HA -0.163 4.151 4.340 -0.043 0.000 0.212 87 L C 2.877 179.793 176.870 0.078 0.000 1.103 87 L CA 2.527 57.428 54.840 0.102 0.000 0.769 87 L CB -0.795 41.323 42.059 0.098 0.000 0.908 87 L HN 0.927 nan 8.230 nan 0.000 0.438 88 S N -2.491 113.250 115.700 0.068 0.000 2.371 88 S HA -0.155 4.290 4.470 -0.043 0.000 0.224 88 S C 1.969 176.593 174.600 0.041 0.000 1.029 88 S CA 1.376 59.606 58.200 0.050 0.000 0.978 88 S CB -0.843 62.385 63.200 0.046 0.000 0.833 88 S HN 0.409 nan 8.310 nan 0.000 0.466 89 T N 2.802 117.373 114.554 0.028 0.000 2.746 89 T HA 0.085 4.409 4.350 -0.043 0.000 0.267 89 T C 2.210 176.925 174.700 0.025 0.000 1.039 89 T CA 1.367 63.451 62.100 -0.027 0.000 1.142 89 T CB -0.839 67.932 68.868 -0.162 0.000 0.866 89 T HN 0.630 nan 8.240 nan 0.000 0.444 90 A N 1.522 124.386 122.820 0.074 0.000 1.933 90 A HA 0.139 4.433 4.320 -0.043 0.000 0.218 90 A C 2.658 180.332 177.584 0.150 0.000 1.175 90 A CA 1.820 53.958 52.037 0.169 0.000 0.628 90 A CB -1.095 17.993 19.000 0.146 0.000 0.814 90 A HN 0.516 nan 8.150 nan 0.000 0.444 91 A N -0.496 122.375 122.820 0.086 0.000 1.902 91 A HA -0.179 4.115 4.320 -0.043 0.000 0.217 91 A C 2.020 179.625 177.584 0.035 0.000 1.181 91 A CA 1.790 53.857 52.037 0.049 0.000 0.623 91 A CB -0.530 18.488 19.000 0.031 0.000 0.818 91 A HN 0.659 nan 8.150 nan 0.000 0.443 92 E N -1.386 118.839 120.200 0.041 0.000 2.077 92 E HA -0.196 4.129 4.350 -0.043 0.000 0.193 92 E C 1.778 178.434 176.600 0.092 0.000 0.989 92 E CA 1.306 57.707 56.400 0.002 0.000 0.800 92 E CB -0.247 29.471 29.700 0.028 0.000 0.746 92 E HN 0.555 nan 8.360 nan 0.000 0.452 93 F N 2.123 122.085 119.950 0.021 0.000 2.102 93 F HA -0.149 4.353 4.527 -0.041 0.000 0.298 93 F C 2.317 178.179 175.800 0.103 0.000 1.105 93 F CA 1.386 59.441 58.000 0.092 0.000 1.239 93 F CB -0.570 38.448 39.000 0.030 0.000 0.991 93 F HN -0.071 nan 8.300 nan 0.000 0.474 94 R N 0.922 121.426 120.500 0.007 0.000 2.113 94 R HA -0.205 4.109 4.340 -0.043 0.000 0.244 94 R C 1.802 178.084 176.300 -0.030 0.000 1.142 94 R CA 2.299 58.349 56.100 -0.083 0.000 0.953 94 R CB -1.110 29.171 30.300 -0.032 0.000 0.860 94 R HN 0.293 nan 8.270 nan 0.000 0.438 95 D N -0.532 119.855 120.400 -0.021 0.000 2.097 95 D HA -0.141 4.473 4.640 -0.043 0.000 0.195 95 D C 1.964 178.270 176.300 0.010 0.000 0.989 95 D CA 1.041 55.011 54.000 -0.050 0.000 0.827 95 D CB -0.550 40.171 40.800 -0.132 0.000 0.966 95 D HN 0.391 nan 8.370 nan 0.000 0.456 96 H N 0.354 119.515 119.070 0.152 0.000 2.387 96 H HA -0.034 4.497 4.556 -0.041 0.000 0.299 96 H C 2.394 177.915 175.328 0.321 0.000 1.099 96 H CA 0.573 56.775 56.048 0.257 0.000 1.315 96 H CB -0.389 29.627 29.762 0.424 0.000 1.380 96 H HN 0.189 nan 8.280 nan 0.000 0.513 97 L N -0.057 121.325 121.223 0.266 0.000 2.131 97 L HA -0.153 4.162 4.340 -0.043 0.000 0.210 97 L C 2.580 179.546 176.870 0.160 0.000 1.092 97 L CA 0.829 55.757 54.840 0.146 0.000 0.759 97 L CB -0.289 41.698 42.059 -0.119 0.000 0.903 97 L HN 0.120 nan 8.230 nan 0.000 0.435 98 S N -0.768 114.999 115.700 0.112 0.000 2.359 98 S HA -0.231 4.213 4.470 -0.043 0.000 0.224 98 S C 2.205 176.874 174.600 0.114 0.000 1.035 98 S CA 1.748 60.002 58.200 0.090 0.000 1.018 98 S CB -0.276 62.954 63.200 0.050 0.000 0.876 98 S HN 0.506 nan 8.310 nan 0.000 0.448 99 S N 0.516 116.286 115.700 0.116 0.000 2.368 99 S HA -0.037 4.408 4.470 -0.043 0.000 0.224 99 S C 1.639 176.279 174.600 0.066 0.000 1.029 99 S CA 0.879 59.114 58.200 0.058 0.000 0.988 99 S CB -0.515 62.684 63.200 -0.003 0.000 0.838 99 S HN 0.410 nan 8.310 nan 0.000 0.462 100 F N 1.772 121.792 119.950 0.116 0.000 2.171 100 F HA 0.009 4.510 4.527 -0.044 0.000 0.300 100 F C 3.024 178.942 175.800 0.196 0.000 1.090 100 F CA 1.269 59.347 58.000 0.130 0.000 1.293 100 F CB -0.791 38.253 39.000 0.073 0.000 1.013 100 F HN 0.313 nan 8.300 nan 0.000 0.486 101 S N -0.148 115.752 115.700 0.333 0.000 2.356 101 S HA -0.258 4.186 4.470 -0.043 0.000 0.223 101 S C 2.122 176.873 174.600 0.252 0.000 1.032 101 S CA 1.857 60.236 58.200 0.297 0.000 1.005 101 S CB -0.571 62.747 63.200 0.198 0.000 0.867 101 S HN 0.454 nan 8.310 nan 0.000 0.449 102 D N -0.465 120.039 120.400 0.173 0.000 2.123 102 D HA -0.185 4.430 4.640 -0.043 0.000 0.196 102 D C 1.791 178.164 176.300 0.121 0.000 0.992 102 D CA 1.543 55.609 54.000 0.110 0.000 0.833 102 D CB -0.621 40.226 40.800 0.079 0.000 0.954 102 D HN 0.612 nan 8.370 nan 0.000 0.455 103 Y N -0.121 120.216 120.300 0.061 0.000 2.114 103 Y HA -0.267 4.257 4.550 -0.044 0.000 0.284 103 Y C 2.248 178.213 175.900 0.108 0.000 1.143 103 Y CA 2.204 60.337 58.100 0.056 0.000 1.135 103 Y CB -1.060 37.418 38.460 0.030 0.000 0.980 103 Y HN 0.088 nan 8.280 nan 0.000 0.499 104 Y N 0.638 121.011 120.300 0.121 0.000 2.114 104 Y HA -0.297 4.227 4.550 -0.044 0.000 0.282 104 Y C 2.302 178.170 175.900 -0.053 0.000 1.165 104 Y CA 1.830 59.952 58.100 0.037 0.000 1.148 104 Y CB -1.060 37.471 38.460 0.118 0.000 0.972 104 Y HN 0.143 nan 8.280 nan 0.000 0.504 105 A N -0.582 122.062 122.820 -0.293 0.000 2.121 105 A HA -0.069 4.225 4.320 -0.043 0.000 0.218 105 A C 2.311 179.738 177.584 -0.261 0.000 1.154 105 A CA 1.482 53.297 52.037 -0.370 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 -0.914 114.642 115.700 -0.240 0.000 2.548 106 S HA 0.160 4.604 4.470 -0.043 0.000 0.215 106 S C 1.610 176.059 174.600 -0.252 0.000 0.976 106 S CA 0.384 58.453 58.200 -0.218 0.000 0.908 106 S CB -0.440 62.639 63.200 -0.203 0.000 0.781 106 S HN 0.437 nan 8.310 nan 0.000 0.519 107 L N 1.311 122.355 121.223 -0.299 0.000 2.109 107 L HA 0.227 4.542 4.340 -0.043 0.000 0.207 107 L C 1.770 178.551 176.870 -0.149 0.000 1.086 107 L CA 0.688 55.381 54.840 -0.245 0.000 0.760 107 L CB -1.392 40.545 42.059 -0.204 0.000 0.910 107 L HN 0.660 nan 8.230 nan 0.000 0.437 108 G N -0.002 108.710 108.800 -0.147 0.000 2.804 108 G HA2 -0.213 3.721 3.960 -0.043 0.000 0.230 108 G HA3 -0.213 3.721 3.960 -0.043 0.000 0.230 108 G C -2.417 172.446 174.900 -0.062 0.000 1.386 108 G CA -0.543 44.499 45.100 -0.097 0.000 0.875 108 G HN 0.160 nan 8.290 nan 0.000 0.557 109 P HA 0.399 nan 4.420 nan 0.000 0.274 109 P C -2.054 175.247 177.300 0.001 0.000 1.237 109 P CA -0.847 62.248 63.100 -0.008 0.000 0.793 109 P CB -0.280 31.418 31.700 -0.005 0.000 0.977 110 P HA 0.229 nan 4.420 nan 0.000 0.274 110 P C -0.061 177.248 177.300 0.014 0.000 1.264 110 P CA -0.067 63.046 63.100 0.021 0.000 0.795 110 P CB 0.455 32.176 31.700 0.035 0.000 1.064 115 L N 0.512 121.750 121.223 0.025 0.000 5.279 115 L HA 0.125 4.439 4.340 -0.043 0.000 0.237 115 L C -2.847 174.040 176.870 0.029 0.000 1.169 115 L CA -0.439 54.419 54.840 0.030 0.000 1.150 115 L CB 0.281 42.363 42.059 0.038 0.000 1.696 115 L HN 0.785 nan 8.230 nan 0.000 0.533 116 P HA 0.362 nan 4.420 nan 0.000 0.312 116 P C -0.150 177.163 177.300 0.022 0.000 1.397 116 P CA 0.079 63.193 63.100 0.023 0.000 1.197 116 P CB 0.900 32.611 31.700 0.018 0.000 1.605 120 K N 1.814 122.201 120.400 -0.023 0.000 2.249 120 K HA 0.324 4.618 4.320 -0.043 0.000 0.280 120 K C 0.369 176.965 176.600 -0.006 0.000 1.033 120 K CA -0.651 55.619 56.287 -0.028 0.000 0.946 120 K CB 1.988 34.471 32.500 -0.029 0.000 1.005 120 K HN 0.217 nan 8.250 nan 0.000 0.469 121 L N 2.087 123.315 121.223 0.008 0.000 2.298 121 L HA 0.143 4.457 4.340 -0.043 0.000 0.209 121 L C 0.346 177.155 176.870 -0.102 0.000 1.084 121 L CA 1.229 56.111 54.840 0.070 0.000 0.816 121 L CB -0.139 42.050 42.059 0.217 0.000 0.967 121 L HN 0.589 nan 8.230 nan 0.000 0.460 122 K N -1.479 118.854 120.400 -0.112 0.000 2.598 122 K HA 0.504 4.798 4.320 -0.043 0.000 0.271 122 K C -1.490 175.123 176.600 0.023 0.000 0.947 122 K CA -0.287 55.861 56.287 -0.232 0.000 0.854 122 K CB 1.530 33.703 32.500 -0.545 0.000 1.401 122 K HN -0.183 nan 8.250 nan 0.000 0.415 123 S N 1.745 117.428 115.700 -0.029 0.000 2.540 123 S HA 0.554 4.999 4.470 -0.043 0.000 0.275 123 S C -1.613 173.011 174.600 0.041 0.000 1.123 123 S CA -0.914 57.337 58.200 0.084 0.000 0.907 123 S CB 1.766 64.989 63.200 0.039 0.000 1.081 123 S HN 0.535 nan 8.310 nan 0.000 0.476 124 E N 1.206 121.479 120.200 0.121 0.000 2.433 124 E HA 0.518 4.842 4.350 -0.043 0.000 0.273 124 E C -1.085 175.513 176.600 -0.002 0.000 0.950 124 E CA -0.736 55.639 56.400 -0.040 0.000 0.796 124 E CB 2.257 31.756 29.700 -0.336 0.000 1.330 124 E HN 0.587 nan 8.360 nan 0.000 0.455 125 M N 1.595 121.171 119.600 -0.040 0.000 2.386 125 M HA 0.484 4.938 4.480 -0.043 0.000 0.293 125 M C -1.628 174.661 176.300 -0.018 0.000 1.120 125 M CA -0.364 54.904 55.300 -0.053 0.000 0.909 125 M CB 1.666 34.243 32.600 -0.038 0.000 1.661 125 M HN 0.472 nan 8.290 nan 0.000 0.452 126 M N 4.561 124.152 119.600 -0.015 0.000 2.528 126 M HA 0.604 5.058 4.480 -0.043 0.000 0.321 126 M C -1.088 175.259 176.300 0.078 0.000 1.153 126 M CA -0.935 54.410 55.300 0.074 0.000 0.951 126 M CB 2.248 34.896 32.600 0.080 0.000 1.705 126 M HN 0.456 nan 8.290 nan 0.000 0.451 127 I N 2.298 122.914 120.570 0.076 0.000 2.509 127 I HA 0.473 4.618 4.170 -0.043 0.000 0.293 127 I C -0.643 175.524 176.117 0.083 0.000 1.020 127 I CA -0.611 60.717 61.300 0.046 0.000 1.088 127 I CB 1.810 39.806 38.000 -0.006 0.000 1.267 127 I HN 0.589 nan 8.210 nan 0.000 0.430 128 K N 5.753 126.209 120.400 0.094 0.000 2.740 128 K HA 0.379 4.673 4.320 -0.043 0.000 0.246 128 K C -0.362 176.251 176.600 0.022 0.000 1.021 128 K CA -0.156 56.182 56.287 0.086 0.000 1.021 128 K CB 0.614 33.224 32.500 0.183 0.000 1.233 128 K HN 0.609 nan 8.250 nan 0.000 0.497 129 D N 1.747 122.109 120.400 -0.062 0.000 4.134 129 D HA -0.345 4.269 4.640 -0.043 0.000 0.141 129 D C 0.621 176.717 176.300 -0.341 0.000 0.779 129 D CA 2.199 56.079 54.000 -0.201 0.000 1.126 129 D CB -0.903 39.863 40.800 -0.057 0.000 0.523 129 D HN 0.594 nan 8.370 nan 0.000 0.513 130 Y N 1.480 121.770 120.300 -0.018 0.000 2.466 130 Y HA 0.236 4.760 4.550 -0.043 0.000 0.272 130 Y C 1.053 176.910 175.900 -0.072 0.000 1.169 130 Y CA 0.265 58.342 58.100 -0.037 0.000 1.285 130 Y CB 0.366 38.804 38.460 -0.035 0.000 1.078 130 Y HN -0.100 nan 8.280 nan 0.000 0.523 131 R N 1.104 121.609 120.500 0.008 0.000 2.294 131 R HA 0.497 4.811 4.340 -0.043 0.000 0.319 131 R C -0.348 175.813 176.300 -0.230 0.000 0.984 131 R CA -0.527 55.489 56.100 -0.140 0.000 0.861 131 R CB 1.219 31.441 30.300 -0.131 0.000 1.104 131 R HN 0.051 nan 8.270 nan 0.000 0.451 132 R N 2.381 122.659 120.500 -0.368 0.000 2.589 132 R HA 0.356 4.670 4.340 -0.043 0.000 0.293 132 R C -1.112 174.787 176.300 -0.668 0.000 0.963 132 R CA -0.703 55.145 56.100 -0.420 0.000 0.905 132 R CB 1.547 31.603 30.300 -0.407 0.000 1.144 132 R HN 0.512 nan 8.270 nan 0.000 0.459 133 Y N 1.720 121.786 120.300 -0.388 0.000 2.326 133 Y HA 0.306 4.832 4.550 -0.040 0.000 0.329 133 Y C -0.839 174.810 175.900 -0.419 0.000 0.973 133 Y CA -0.896 57.009 58.100 -0.325 0.000 1.162 133 Y CB 1.256 39.577 38.460 -0.232 0.000 1.147 133 Y HN 0.443 nan 8.280 nan 0.000 0.456 134 Y N 3.826 124.146 120.300 0.034 0.000 2.341 134 Y HA 0.452 4.977 4.550 -0.042 0.000 0.340 134 Y C -0.276 175.596 175.900 -0.048 0.000 0.997 134 Y CA -0.922 57.174 58.100 -0.006 0.000 1.149 134 Y CB 0.785 39.236 38.460 -0.016 0.000 1.171 134 Y HN 0.426 nan 8.280 nan 0.000 0.494 135 L N 5.151 126.408 121.223 0.057 0.000 2.272 135 L HA 0.391 4.705 4.340 -0.043 0.000 0.284 135 L C -0.887 175.968 176.870 -0.024 0.000 1.045 135 L CA -0.405 54.387 54.840 -0.080 0.000 0.842 135 L CB 0.440 42.415 42.059 -0.140 0.000 1.224 135 L HN 0.553 nan 8.230 nan 0.000 0.430 136 D N 4.226 124.582 120.400 -0.073 0.000 2.453 136 D HA 0.226 4.840 4.640 -0.043 0.000 0.238 136 D C -0.368 175.842 176.300 -0.151 0.000 1.088 136 D CA -0.520 53.452 54.000 -0.046 0.000 0.854 136 D CB 2.731 43.508 40.800 -0.038 0.000 1.076 136 D HN 0.178 nan 8.370 nan 0.000 0.533 137 L N 2.878 124.064 121.223 -0.062 0.000 2.565 137 L HA 0.115 4.429 4.340 -0.043 0.000 0.275 137 L C 0.219 176.979 176.870 -0.184 0.000 1.137 137 L CA 0.710 55.489 54.840 -0.101 0.000 0.915 137 L CB -0.293 41.870 42.059 0.173 0.000 1.232 137 L HN 0.167 nan 8.230 nan 0.000 0.473 138 K N 3.391 123.501 120.400 -0.483 0.000 2.354 138 K HA 0.618 4.912 4.320 -0.043 0.000 0.238 138 K C -0.905 175.370 176.600 -0.541 0.000 1.068 138 K CA -0.895 55.067 56.287 -0.542 0.000 0.925 138 K CB 1.436 33.472 32.500 -0.774 0.000 1.286 138 K HN 0.522 nan 8.250 nan 0.000 0.500 139 E N 0.541 120.563 120.200 -0.297 0.000 2.331 139 E HA 0.219 4.543 4.350 -0.043 0.000 0.275 139 E C -1.631 175.045 176.600 0.126 0.000 0.895 139 E CA -0.482 55.893 56.400 -0.041 0.000 0.753 139 E CB 1.761 31.468 29.700 0.011 0.000 1.216 139 E HN 0.774 nan 8.360 nan 0.000 0.434 140 N N 0.618 119.466 118.700 0.247 0.000 3.506 140 N HA 0.415 5.129 4.740 -0.043 0.000 0.331 140 N C 0.635 176.227 175.510 0.137 0.000 1.631 140 N CA -0.389 52.784 53.050 0.206 0.000 0.786 140 N CB 0.729 39.375 38.487 0.265 0.000 2.023 140 N HN 0.306 nan 8.380 nan 0.000 0.621 141 A N 0.130 123.009 122.820 0.097 0.000 1.986 141 A HA -0.140 4.154 4.320 -0.043 0.000 0.220 141 A C 2.076 179.700 177.584 0.066 0.000 1.171 141 A CA 1.304 53.381 52.037 0.067 0.000 0.640 141 A CB -0.739 18.288 19.000 0.045 0.000 0.811 141 A HN 0.612 nan 8.150 nan 0.000 0.451 142 R N -1.585 118.960 120.500 0.075 0.000 2.290 142 R HA 0.308 4.623 4.340 -0.043 0.000 0.197 142 R C 0.806 177.162 176.300 0.094 0.000 0.913 142 R CA 0.733 56.869 56.100 0.061 0.000 1.040 142 R CB 0.236 30.549 30.300 0.023 0.000 0.992 142 R HN 0.638 nan 8.270 nan 0.000 0.500 143 G N 0.303 109.188 108.800 0.141 0.000 2.302 143 G HA2 -0.051 3.883 3.960 -0.043 0.000 0.276 143 G HA3 -0.051 3.883 3.960 -0.043 0.000 0.276 143 G C -1.536 173.502 174.900 0.230 0.000 1.316 143 G CA -0.993 44.203 45.100 0.161 0.000 0.988 143 G HN 0.123 nan 8.290 nan 0.000 0.479 144 R N -0.407 120.208 120.500 0.191 0.000 2.428 144 R HA 0.753 5.067 4.340 -0.043 0.000 0.294 144 R C -0.573 175.831 176.300 0.175 0.000 1.000 144 R CA -0.352 55.825 56.100 0.129 0.000 0.960 144 R CB 0.944 31.302 30.300 0.095 0.000 1.076 144 R HN 0.708 nan 8.270 nan 0.000 0.475 145 F N 0.300 120.226 119.950 -0.040 0.000 2.619 145 F HA 0.455 4.956 4.527 -0.044 0.000 0.308 145 F C -1.623 174.118 175.800 -0.099 0.000 1.097 145 F CA -1.628 56.324 58.000 -0.080 0.000 0.953 145 F CB 0.871 39.849 39.000 -0.037 0.000 1.287 145 F HN 0.228 nan 8.300 nan 0.000 0.446 146 L N 3.861 125.060 121.223 -0.041 0.000 2.268 146 L HA 0.481 4.796 4.340 -0.043 0.000 0.289 146 L C 0.148 177.010 176.870 -0.014 0.000 1.064 146 L CA -0.234 54.496 54.840 -0.183 0.000 0.824 146 L CB 0.461 42.318 42.059 -0.338 0.000 1.202 146 L HN 0.803 nan 8.230 nan 0.000 0.433 147 R N 3.875 124.379 120.500 0.006 0.000 2.347 147 R HA 0.417 4.732 4.340 -0.043 0.000 0.304 147 R C -1.089 175.208 176.300 -0.006 0.000 1.072 147 R CA -0.163 56.001 56.100 0.106 0.000 0.980 147 R CB 0.895 31.289 30.300 0.156 0.000 0.986 147 R HN 0.573 nan 8.270 nan 0.000 0.448 148 V N 3.372 123.287 119.914 0.002 0.000 2.407 148 V HA 0.435 4.529 4.120 -0.043 0.000 0.291 148 V C -1.001 175.116 176.094 0.040 0.000 1.018 148 V CA -0.305 61.969 62.300 -0.043 0.000 0.842 148 V CB 1.876 33.563 31.823 -0.226 0.000 0.996 148 V HN 0.724 nan 8.190 nan 0.000 0.426 149 S N 5.964 121.718 115.700 0.091 0.000 2.449 149 S HA 0.499 4.943 4.470 -0.043 0.000 0.310 149 S C -0.599 174.060 174.600 0.098 0.000 1.096 149 S CA -0.394 57.880 58.200 0.123 0.000 1.095 149 S CB 1.426 64.731 63.200 0.177 0.000 1.007 149 S HN 0.944 nan 8.310 nan 0.000 0.474 150 Q N 2.351 122.169 119.800 0.029 0.000 2.307 150 Q HA 0.540 4.854 4.340 -0.043 0.000 0.262 150 Q C -0.851 175.075 176.000 -0.123 0.000 0.961 150 Q CA -0.540 55.159 55.803 -0.174 0.000 0.882 150 Q CB 0.926 29.608 28.738 -0.094 0.000 1.264 150 Q HN 0.723 nan 8.270 nan 0.000 0.446 151 T N 1.225 115.660 114.554 -0.198 0.000 2.886 151 T HA 0.594 4.919 4.350 -0.043 0.000 0.292 151 T C -0.499 174.126 174.700 -0.125 0.000 1.012 151 T CA -0.722 61.331 62.100 -0.078 0.000 0.982 151 T CB 0.855 69.755 68.868 0.053 0.000 1.018 151 T HN 0.447 nan 8.240 nan 0.000 0.451 152 I N 3.998 124.528 120.570 -0.067 0.000 2.330 152 I HA 0.306 4.451 4.170 -0.043 0.000 0.286 152 I C 1.251 177.366 176.117 -0.004 0.000 1.025 152 I CA -0.279 60.997 61.300 -0.041 0.000 1.197 152 I CB 1.483 39.457 38.000 -0.044 0.000 1.358 152 I HN 0.955 nan 8.210 nan 0.000 0.467 153 T N 2.057 116.631 114.554 0.033 0.000 2.802 153 T HA 0.270 4.594 4.350 -0.043 0.000 0.305 153 T C 0.884 175.609 174.700 0.041 0.000 1.053 153 T CA -0.472 61.660 62.100 0.052 0.000 1.058 153 T CB 0.691 69.611 68.868 0.086 0.000 0.988 153 T HN 0.581 nan 8.240 nan 0.000 0.539 154 R N 0.189 120.707 120.500 0.030 0.000 3.531 154 R HA -0.070 4.245 4.340 -0.043 0.000 0.280 154 R C 1.379 177.662 176.300 -0.029 0.000 1.130 154 R CA 1.325 57.426 56.100 0.002 0.000 0.757 154 R CB -2.755 27.543 30.300 -0.003 0.000 1.218 154 R HN 2.462 nan 8.270 nan 0.000 0.454 155 G N -3.385 105.403 108.800 -0.020 0.000 2.211 155 G HA2 -0.066 3.868 3.960 -0.043 0.000 0.201 155 G HA3 -0.066 3.868 3.960 -0.043 0.000 0.201 155 G C 0.578 175.459 174.900 -0.032 0.000 0.997 155 G CA -0.072 45.011 45.100 -0.028 0.000 0.652 155 G HN 1.442 nan 8.290 nan 0.000 0.500 156 G N 0.455 109.236 108.800 -0.033 0.000 2.588 156 G HA2 0.619 4.554 3.960 -0.043 0.000 0.278 156 G HA3 0.619 4.554 3.960 -0.043 0.000 0.278 156 G C -1.465 173.418 174.900 -0.029 0.000 1.307 156 G CA -0.229 44.847 45.100 -0.039 0.000 1.016 156 G HN 0.305 nan 8.290 nan 0.000 0.503 157 P HA 0.281 nan 4.420 nan 0.000 0.275 157 P C -0.596 176.698 177.300 -0.011 0.000 1.228 157 P CA -0.246 62.844 63.100 -0.018 0.000 0.786 157 P CB 1.071 32.760 31.700 -0.019 0.000 0.927 158 R N 0.548 121.050 120.500 0.003 0.000 2.732 158 R HA 0.828 5.142 4.340 -0.043 0.000 0.278 158 R C -0.613 175.706 176.300 0.031 0.000 0.976 158 R CA -0.749 55.358 56.100 0.012 0.000 0.963 158 R CB 1.411 31.720 30.300 0.015 0.000 1.150 158 R HN 0.617 nan 8.270 nan 0.000 0.478 159 S N 0.114 115.840 115.700 0.044 0.000 2.615 159 S HA 0.311 4.755 4.470 -0.043 0.000 0.268 159 S C -1.495 173.148 174.600 0.071 0.000 1.146 159 S CA -1.109 57.128 58.200 0.062 0.000 0.818 159 S CB 1.687 64.938 63.200 0.086 0.000 1.111 159 S HN 0.904 nan 8.310 nan 0.000 0.465 160 Q N 0.177 120.020 119.800 0.073 0.000 2.462 160 Q HA 0.796 5.111 4.340 -0.043 0.000 0.285 160 Q C -1.289 174.763 176.000 0.088 0.000 1.035 160 Q CA -1.261 54.589 55.803 0.079 0.000 0.799 160 Q CB 1.751 30.532 28.738 0.073 0.000 1.452 160 Q HN 1.100 nan 8.270 nan 0.000 0.404 161 I N -2.233 118.400 120.570 0.105 0.000 2.892 161 I HA 0.932 5.077 4.170 -0.043 0.000 0.306 161 I C -1.184 175.022 176.117 0.149 0.000 1.078 161 I CA -1.202 60.188 61.300 0.152 0.000 1.032 161 I CB 2.470 40.621 38.000 0.251 0.000 1.229 161 I HN 0.731 nan 8.210 nan 0.000 0.435 162 A N 5.929 128.856 122.820 0.179 0.000 2.360 162 A HA 0.571 4.866 4.320 -0.043 0.000 0.309 162 A C -0.889 176.835 177.584 0.232 0.000 1.311 162 A CA -0.484 51.654 52.037 0.167 0.000 0.805 162 A CB 0.911 19.870 19.000 -0.068 0.000 1.144 162 A HN 0.716 nan 8.150 nan 0.000 0.486 163 L N 4.607 125.906 121.223 0.127 0.000 2.268 163 L HA 0.394 4.708 4.340 -0.043 0.000 0.289 163 L C -2.526 174.348 176.870 0.006 0.000 1.064 163 L CA -1.846 52.945 54.840 -0.082 0.000 0.824 163 L CB 1.127 42.947 42.059 -0.399 0.000 1.202 163 L HN 0.327 nan 8.230 nan 0.000 0.433 164 P HA -0.012 nan 4.420 nan 0.000 0.262 164 P C 0.417 177.661 177.300 -0.094 0.000 1.182 164 P CA 0.217 63.349 63.100 0.054 0.000 0.761 164 P CB 0.746 32.486 31.700 0.068 0.000 0.795 165 A N 4.521 127.229 122.820 -0.187 0.000 1.986 165 A HA -0.267 4.027 4.320 -0.043 0.000 0.220 165 A C 1.947 179.158 177.584 -0.623 0.000 1.171 165 A CA 1.785 53.508 52.037 -0.524 0.000 0.640 165 A CB -1.161 17.319 19.000 -0.868 0.000 0.811 165 A HN 0.727 nan 8.150 nan 0.000 0.451 166 Q N -1.004 118.594 119.800 -0.337 0.000 2.368 166 Q HA -0.078 4.237 4.340 -0.043 0.000 0.210 166 Q C 1.447 177.435 176.000 -0.019 0.000 0.982 166 Q CA 1.442 57.215 55.803 -0.050 0.000 0.884 166 Q CB -0.587 28.200 28.738 0.082 0.000 0.933 166 Q HN 0.481 nan 8.270 nan 0.000 0.460 167 G N 0.060 108.816 108.800 -0.073 0.000 3.088 167 G HA2 0.157 4.091 3.960 -0.043 0.000 0.217 167 G HA3 0.157 4.091 3.960 -0.043 0.000 0.217 167 G C 1.142 176.009 174.900 -0.055 0.000 1.159 167 G CA -0.279 44.795 45.100 -0.043 0.000 0.760 167 G HN 0.145 nan 8.290 nan 0.000 0.550 168 M N 0.402 119.945 119.600 -0.094 0.000 2.117 168 M HA -0.011 4.443 4.480 -0.043 0.000 0.262 168 M C 2.263 178.556 176.300 -0.012 0.000 1.065 168 M CA 1.242 56.489 55.300 -0.090 0.000 1.114 168 M CB -0.221 32.320 32.600 -0.098 0.000 1.361 168 M HN 0.121 nan 8.290 nan 0.000 0.408 169 I N 0.219 120.804 120.570 0.024 0.000 2.286 169 I HA -0.225 3.919 4.170 -0.043 0.000 0.248 169 I C 2.341 178.468 176.117 0.016 0.000 1.115 169 I CA 1.454 62.773 61.300 0.030 0.000 1.392 169 I CB -1.266 36.763 38.000 0.048 0.000 1.065 169 I HN 0.316 nan 8.210 nan 0.000 0.418 170 E N 0.218 120.429 120.200 0.018 0.000 2.072 170 E HA -0.214 4.111 4.350 -0.043 0.000 0.191 170 E C 2.163 178.752 176.600 -0.018 0.000 0.985 170 E CA 1.082 57.481 56.400 -0.002 0.000 0.801 170 E CB -0.504 29.196 29.700 0.000 0.000 0.750 170 E HN 0.381 nan 8.360 nan 0.000 0.452 171 F N 1.897 121.750 119.950 -0.162 0.000 2.102 171 F HA -0.157 4.347 4.527 -0.040 0.000 0.298 171 F C 2.688 178.363 175.800 -0.209 0.000 1.105 171 F CA 1.595 59.468 58.000 -0.211 0.000 1.239 171 F CB -0.072 38.745 39.000 -0.305 0.000 0.991 171 F HN -0.106 nan 8.300 nan 0.000 0.474 172 R N 0.429 120.960 120.500 0.051 0.000 2.112 172 R HA -0.221 4.094 4.340 -0.043 0.000 0.242 172 R C 1.878 178.145 176.300 -0.055 0.000 1.137 172 R CA 2.391 58.468 56.100 -0.038 0.000 0.944 172 R CB -0.710 29.570 30.300 -0.034 0.000 0.857 172 R HN 0.248 nan 8.270 nan 0.000 0.435 173 D N 0.066 120.439 120.400 -0.046 0.000 2.117 173 D HA -0.133 4.481 4.640 -0.043 0.000 0.197 173 D C 1.761 178.015 176.300 -0.076 0.000 0.987 173 D CA 1.491 55.461 54.000 -0.049 0.000 0.829 173 D CB -0.382 40.398 40.800 -0.034 0.000 0.961 173 D HN 0.409 nan 8.370 nan 0.000 0.460 174 A N 0.626 123.371 122.820 -0.125 0.000 1.883 174 A HA -0.172 4.122 4.320 -0.043 0.000 0.217 174 A C 2.109 179.602 177.584 -0.152 0.000 1.186 174 A CA 1.066 53.004 52.037 -0.166 0.000 0.624 174 A CB -0.692 18.139 19.000 -0.281 0.000 0.822 174 A HN 0.155 nan 8.150 nan 0.000 0.444 175 L N -0.336 120.783 121.223 -0.174 0.000 2.046 175 L HA -0.108 4.207 4.340 -0.043 0.000 0.208 175 L C 2.701 179.545 176.870 -0.043 0.000 1.077 175 L CA 2.382 57.161 54.840 -0.102 0.000 0.747 175 L CB -1.349 40.662 42.059 -0.080 0.000 0.896 175 L HN 0.385 nan 8.230 nan 0.000 0.432 176 T N -0.529 113.998 114.554 -0.045 0.000 2.720 176 T HA -0.187 4.137 4.350 -0.043 0.000 0.268 176 T C 1.512 176.200 174.700 -0.020 0.000 1.037 176 T CA 1.586 63.670 62.100 -0.027 0.000 1.144 176 T CB -0.255 68.596 68.868 -0.028 0.000 0.864 176 T HN 0.565 nan 8.240 nan 0.000 0.444 177 D N 0.746 121.131 120.400 -0.025 0.000 2.271 177 D HA -0.009 4.606 4.640 -0.043 0.000 0.206 177 D C 2.131 178.441 176.300 0.018 0.000 0.967 177 D CA 0.366 54.356 54.000 -0.016 0.000 0.867 177 D CB -0.365 40.422 40.800 -0.022 0.000 0.960 177 D HN 0.354 nan 8.370 nan 0.000 0.509 178 L N 0.312 121.561 121.223 0.043 0.000 2.046 178 L HA -0.140 4.174 4.340 -0.043 0.000 0.208 178 L C 2.817 179.778 176.870 0.151 0.000 1.077 178 L CA 0.902 55.827 54.840 0.142 0.000 0.747 178 L CB -0.446 41.662 42.059 0.082 0.000 0.896 178 L HN 0.022 nan 8.230 nan 0.000 0.432 179 L N -0.624 120.641 121.223 0.070 0.000 2.093 179 L HA -0.188 4.126 4.340 -0.043 0.000 0.208 179 L C 2.500 179.379 176.870 0.016 0.000 1.085 179 L CA 1.168 56.042 54.840 0.057 0.000 0.755 179 L CB -0.498 41.582 42.059 0.036 0.000 0.904 179 L HN 0.267 nan 8.230 nan 0.000 0.435 180 E N -0.292 119.897 120.200 -0.018 0.000 2.110 180 E HA -0.207 4.118 4.350 -0.043 0.000 0.193 180 E C 2.112 178.640 176.600 -0.120 0.000 0.988 180 E CA 0.917 57.284 56.400 -0.056 0.000 0.804 180 E CB 0.103 29.769 29.700 -0.058 0.000 0.745 180 E HN 0.347 nan 8.360 nan 0.000 0.458 181 E N -0.629 119.454 120.200 -0.196 0.000 2.170 181 E HA -0.040 4.284 4.350 -0.043 0.000 0.191 181 E C 0.873 177.061 176.600 -0.687 0.000 0.981 181 E CA 0.806 56.897 56.400 -0.516 0.000 0.830 181 E CB 0.228 29.458 29.700 -0.783 0.000 0.775 181 E HN 0.236 nan 8.360 nan 0.000 0.470 182 F N -1.091 118.851 119.950 -0.014 0.000 2.781 182 F HA 0.365 4.887 4.527 -0.008 0.000 0.322 182 F C 0.993 176.790 175.800 -0.004 0.000 1.108 182 F CA -0.253 57.739 58.000 -0.013 0.000 1.179 182 F CB 0.873 39.860 39.000 -0.022 0.000 1.072 182 F HN -0.156 nan 8.300 nan 0.000 0.545 183 G N 0.000 108.861 108.800 0.102 0.000 5.446 183 G HA2 0.000 3.934 3.960 -0.043 0.000 0.244 183 G HA3 0.000 3.934 3.960 -0.043 0.000 0.244 183 G CA 0.000 45.144 45.100 0.073 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925