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 1uc3_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIVDSGSVAP LSAAEKTKIR SAWAPVYSNY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGMTS ADQLKKSADV RWHAERIINA VNDAVASMDD TEKMSMKLRD DATA SEQUENCE LSGKHAKSFQ VDPQYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.311 177.300 0.018 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 I N 1.772 122.355 120.570 0.022 0.000 2.575 2 I HA 0.448 4.694 4.170 0.127 0.000 0.285 2 I C 0.611 176.726 176.117 -0.003 0.000 1.085 2 I CA -0.623 60.682 61.300 0.008 0.000 1.403 2 I CB 0.982 38.993 38.000 0.017 0.000 1.409 2 I HN 0.172 nan 8.210 nan 0.000 0.557 3 V N 1.438 121.341 119.914 -0.019 0.000 2.960 3 V HA 0.548 4.744 4.120 0.127 0.000 0.315 3 V C -0.586 175.486 176.094 -0.036 0.000 1.087 3 V CA -0.734 61.551 62.300 -0.025 0.000 0.982 3 V CB 1.901 33.708 31.823 -0.026 0.000 1.039 3 V HN 0.832 nan 8.190 nan 0.000 0.437 4 D N 0.237 120.615 120.400 -0.037 0.000 2.571 4 D HA 0.363 5.080 4.640 0.127 0.000 0.239 4 D C 0.161 176.431 176.300 -0.049 0.000 1.267 4 D CA 0.372 54.344 54.000 -0.046 0.000 0.823 4 D CB 0.246 41.026 40.800 -0.034 0.000 1.056 4 D HN 1.002 nan 8.370 nan 0.000 0.494 5 S N -2.442 113.232 115.700 -0.043 0.000 2.565 5 S HA 0.723 5.269 4.470 0.127 0.000 0.269 5 S C 0.599 175.179 174.600 -0.033 0.000 1.153 5 S CA -0.351 57.827 58.200 -0.037 0.000 0.835 5 S CB 1.663 64.844 63.200 -0.032 0.000 1.122 5 S HN 0.869 nan 8.310 nan 0.000 0.462 6 G N 1.381 110.163 108.800 -0.029 0.000 2.527 6 G HA2 0.080 4.116 3.960 0.127 0.000 0.262 6 G HA3 0.080 4.116 3.960 0.127 0.000 0.262 6 G C 0.127 175.008 174.900 -0.032 0.000 1.153 6 G CA 0.506 45.590 45.100 -0.027 0.000 0.954 6 G HN 2.075 nan 8.290 nan 0.000 0.552 7 S N -1.770 113.911 115.700 -0.032 0.000 2.625 7 S HA 0.816 5.362 4.470 0.127 0.000 0.271 7 S C -1.004 173.575 174.600 -0.036 0.000 1.161 7 S CA 0.750 58.928 58.200 -0.036 0.000 0.820 7 S CB 1.592 64.773 63.200 -0.031 0.000 1.137 7 S HN 2.260 nan 8.310 nan 0.000 0.470 8 V N -0.027 119.863 119.914 -0.040 0.000 3.012 8 V HA 0.969 5.165 4.120 0.127 0.000 0.307 8 V C 0.021 176.092 176.094 -0.039 0.000 1.166 8 V CA -0.738 61.538 62.300 -0.039 0.000 0.974 8 V CB 0.863 32.657 31.823 -0.048 0.000 1.040 8 V HN 1.352 nan 8.190 nan 0.000 0.428 9 A N 3.918 126.718 122.820 -0.033 0.000 2.520 9 A HA 0.638 5.034 4.320 0.127 0.000 0.235 9 A C -2.038 175.524 177.584 -0.037 0.000 1.065 9 A CA -0.586 51.433 52.037 -0.031 0.000 0.764 9 A CB -0.796 18.190 19.000 -0.024 0.000 1.002 9 A HN 0.869 nan 8.150 nan 0.000 0.502 10 P HA 0.163 nan 4.420 nan 0.000 0.269 10 P C -0.720 176.557 177.300 -0.039 0.000 1.217 10 P CA 0.046 63.122 63.100 -0.041 0.000 0.783 10 P CB 0.276 31.955 31.700 -0.035 0.000 0.898 11 L N 1.269 122.464 121.223 -0.047 0.000 2.319 11 L HA 0.175 4.591 4.340 0.127 0.000 0.280 11 L C 1.154 178.007 176.870 -0.029 0.000 1.099 11 L CA -0.218 54.596 54.840 -0.042 0.000 0.828 11 L CB 0.325 42.349 42.059 -0.058 0.000 1.150 11 L HN 0.459 nan 8.230 nan 0.000 0.442 12 S N 2.391 118.080 115.700 -0.019 0.000 2.608 12 S HA 0.296 4.842 4.470 0.127 0.000 0.261 12 S C 1.232 175.827 174.600 -0.009 0.000 1.314 12 S CA -0.149 58.044 58.200 -0.012 0.000 0.992 12 S CB 1.394 64.591 63.200 -0.005 0.000 0.935 12 S HN 0.681 nan 8.310 nan 0.000 0.564 13 A N 1.509 124.326 122.820 -0.006 0.000 1.902 13 A HA 0.154 4.550 4.320 0.127 0.000 0.217 13 A C 2.428 180.015 177.584 0.005 0.000 1.181 13 A CA 1.821 53.857 52.037 -0.002 0.000 0.623 13 A CB -1.745 17.255 19.000 -0.001 0.000 0.818 13 A HN 1.350 nan 8.150 nan 0.000 0.443 14 A N 0.033 122.858 122.820 0.008 0.000 1.865 14 A HA -0.215 4.181 4.320 0.127 0.000 0.217 14 A C 1.919 179.516 177.584 0.022 0.000 1.191 14 A CA 1.717 53.763 52.037 0.015 0.000 0.623 14 A CB -0.652 18.357 19.000 0.014 0.000 0.826 14 A HN 0.641 nan 8.150 nan 0.000 0.444 15 E N -0.099 120.112 120.200 0.018 0.000 2.085 15 E HA -0.230 4.196 4.350 0.127 0.000 0.194 15 E C 2.087 178.705 176.600 0.030 0.000 0.994 15 E CA 1.499 57.915 56.400 0.027 0.000 0.801 15 E CB -0.226 29.482 29.700 0.013 0.000 0.743 15 E HN 0.609 nan 8.360 nan 0.000 0.453 16 K N 0.191 120.598 120.400 0.011 0.000 2.063 16 K HA -0.106 4.290 4.320 0.127 0.000 0.208 16 K C 2.309 178.927 176.600 0.030 0.000 1.048 16 K CA 1.607 57.897 56.287 0.006 0.000 0.928 16 K CB -0.184 32.310 32.500 -0.011 0.000 0.713 16 K HN 0.045 nan 8.250 nan 0.000 0.442 17 T N 1.284 115.857 114.554 0.032 0.000 2.821 17 T HA -0.105 4.321 4.350 0.127 0.000 0.267 17 T C 1.777 176.514 174.700 0.062 0.000 1.046 17 T CA 0.981 63.106 62.100 0.042 0.000 1.139 17 T CB 0.011 68.899 68.868 0.033 0.000 0.871 17 T HN 0.070 nan 8.240 nan 0.000 0.454 18 K N 1.316 121.755 120.400 0.064 0.000 2.026 18 K HA 0.054 4.450 4.320 0.127 0.000 0.208 18 K C 2.202 178.875 176.600 0.122 0.000 1.048 18 K CA 1.189 57.523 56.287 0.080 0.000 0.929 18 K CB -0.721 31.823 32.500 0.074 0.000 0.713 18 K HN 0.366 nan 8.250 nan 0.000 0.439 19 I N 0.645 121.303 120.570 0.147 0.000 2.163 19 I HA -0.300 3.946 4.170 0.127 0.000 0.243 19 I C 2.495 178.761 176.117 0.248 0.000 1.085 19 I CA 1.357 62.800 61.300 0.240 0.000 1.347 19 I CB -0.191 37.916 38.000 0.177 0.000 1.044 19 I HN 0.137 nan 8.210 nan 0.000 0.408 20 R N 0.004 120.604 120.500 0.167 0.000 2.152 20 R HA -0.090 4.326 4.340 0.127 0.000 0.232 20 R C 2.417 178.837 176.300 0.201 0.000 1.117 20 R CA 1.301 57.516 56.100 0.191 0.000 0.981 20 R CB -0.211 30.157 30.300 0.113 0.000 0.870 20 R HN 0.311 nan 8.270 nan 0.000 0.451 21 S N 0.425 116.215 115.700 0.149 0.000 2.377 21 S HA -0.029 4.517 4.470 0.127 0.000 0.223 21 S C 1.959 176.627 174.600 0.114 0.000 1.030 21 S CA 1.027 59.295 58.200 0.112 0.000 0.970 21 S CB 0.127 63.373 63.200 0.077 0.000 0.830 21 S HN 0.443 nan 8.310 nan 0.000 0.473 22 A N 0.718 123.617 122.820 0.132 0.000 1.970 22 A HA -0.019 4.377 4.320 0.127 0.000 0.216 22 A C 1.810 179.477 177.584 0.139 0.000 1.170 22 A CA 0.566 52.656 52.037 0.089 0.000 0.645 22 A CB -0.709 18.313 19.000 0.037 0.000 0.816 22 A HN 0.763 nan 8.150 nan 0.000 0.447 23 W N 0.892 122.225 121.300 0.054 0.000 2.379 23 W HA -0.150 4.575 4.660 0.109 0.000 0.307 23 W C 2.279 178.872 176.519 0.125 0.000 1.200 23 W CA 1.660 59.066 57.345 0.102 0.000 1.297 23 W CB -0.339 29.215 29.460 0.157 0.000 1.140 23 W HN 0.424 nan 8.180 nan 0.000 0.507 24 A N 1.668 124.557 122.820 0.114 0.000 1.896 24 A HA -0.280 4.117 4.320 0.127 0.000 0.220 24 A C -0.216 177.328 177.584 -0.066 0.000 1.206 24 A CA 2.750 54.806 52.037 0.033 0.000 0.647 24 A CB -2.289 16.769 19.000 0.097 0.000 0.828 24 A HN 0.273 nan 8.150 nan 0.000 0.455 25 P HA -0.124 nan 4.420 nan 0.000 0.215 25 P C 1.673 178.882 177.300 -0.151 0.000 1.157 25 P CA 1.670 64.722 63.100 -0.080 0.000 0.874 25 P CB -0.181 31.486 31.700 -0.055 0.000 0.790 26 V N -1.463 118.307 119.914 -0.240 0.000 2.261 26 V HA -0.261 3.935 4.120 0.127 0.000 0.246 26 V C 2.341 178.198 176.094 -0.396 0.000 1.047 26 V CA 1.800 63.907 62.300 -0.321 0.000 1.015 26 V CB -1.487 30.094 31.823 -0.403 0.000 0.642 26 V HN 0.051 nan 8.190 nan 0.000 0.446 27 Y N 0.662 120.498 120.300 -0.773 0.000 2.352 27 Y HA -0.214 4.399 4.550 0.104 0.000 0.292 27 Y C 2.844 178.687 175.900 -0.095 0.000 1.136 27 Y CA 1.468 59.261 58.100 -0.512 0.000 1.227 27 Y CB -0.136 37.929 38.460 -0.658 0.000 0.991 27 Y HN 0.246 nan 8.280 nan 0.000 0.545 28 S N 0.397 116.010 115.700 -0.145 0.000 2.402 28 S HA -0.270 4.276 4.470 0.127 0.000 0.233 28 S C 1.530 176.009 174.600 -0.202 0.000 1.030 28 S CA 1.699 59.833 58.200 -0.111 0.000 1.003 28 S CB -0.618 62.545 63.200 -0.061 0.000 0.813 28 S HN 0.727 nan 8.310 nan 0.000 0.477 29 N N -0.482 118.086 118.700 -0.220 0.000 2.389 29 N HA 0.032 4.848 4.740 0.127 0.000 0.260 29 N C 1.003 176.356 175.510 -0.261 0.000 1.191 29 N CA 0.003 52.910 53.050 -0.237 0.000 0.885 29 N CB 0.021 38.413 38.487 -0.158 0.000 1.162 29 N HN 0.609 nan 8.380 nan 0.000 0.512 30 Y N 0.456 120.544 120.300 -0.353 0.000 2.139 30 Y HA -0.190 4.436 4.550 0.127 0.000 0.282 30 Y C 1.563 177.380 175.900 -0.138 0.000 1.179 30 Y CA 1.389 59.311 58.100 -0.297 0.000 1.161 30 Y CB -0.601 37.557 38.460 -0.504 0.000 0.970 30 Y HN 0.064 nan 8.280 nan 0.000 0.511 31 E N 0.239 120.125 120.200 -0.523 0.000 2.160 31 E HA -0.130 4.296 4.350 0.127 0.000 0.195 31 E C 2.057 178.601 176.600 -0.093 0.000 0.991 31 E CA 2.178 58.435 56.400 -0.239 0.000 0.810 31 E CB -0.310 29.190 29.700 -0.332 0.000 0.742 31 E HN 0.655 nan 8.360 nan 0.000 0.466 32 T N -0.909 113.572 114.554 -0.123 0.000 2.953 32 T HA 0.027 4.453 4.350 0.127 0.000 0.247 32 T C 1.967 176.644 174.700 -0.038 0.000 1.029 32 T CA 0.685 62.741 62.100 -0.074 0.000 1.144 32 T CB -0.114 68.699 68.868 -0.091 0.000 0.870 32 T HN 0.030 nan 8.240 nan 0.000 0.446 33 S N 1.420 117.093 115.700 -0.046 0.000 2.365 33 S HA -0.134 4.412 4.470 0.127 0.000 0.221 33 S C 2.396 177.017 174.600 0.036 0.000 1.037 33 S CA 1.567 59.755 58.200 -0.020 0.000 1.060 33 S CB -1.128 62.039 63.200 -0.055 0.000 0.974 33 S HN 0.620 nan 8.310 nan 0.000 0.427 34 G N 1.582 110.433 108.800 0.084 0.000 2.553 34 G HA2 -0.237 3.799 3.960 0.127 0.000 0.218 34 G HA3 -0.237 3.799 3.960 0.127 0.000 0.218 34 G C 1.491 176.439 174.900 0.080 0.000 1.195 34 G CA 1.351 46.523 45.100 0.120 0.000 0.779 34 G HN 0.420 nan 8.290 nan 0.000 0.577 35 V N 1.365 121.313 119.914 0.056 0.000 2.380 35 V HA -0.215 3.981 4.120 0.127 0.000 0.251 35 V C 2.570 178.668 176.094 0.008 0.000 1.063 35 V CA 2.269 64.579 62.300 0.017 0.000 1.055 35 V CB -0.435 31.386 31.823 -0.004 0.000 0.657 35 V HN 0.333 nan 8.190 nan 0.000 0.455 36 D N -0.129 120.280 120.400 0.015 0.000 2.097 36 D HA -0.098 4.618 4.640 0.127 0.000 0.197 36 D C 2.157 178.485 176.300 0.046 0.000 0.984 36 D CA 1.400 55.410 54.000 0.017 0.000 0.826 36 D CB -0.111 40.694 40.800 0.008 0.000 0.973 36 D HN 0.396 nan 8.370 nan 0.000 0.460 37 I N 0.659 121.269 120.570 0.067 0.000 2.127 37 I HA -0.261 3.985 4.170 0.127 0.000 0.241 37 I C 2.467 178.666 176.117 0.137 0.000 1.075 37 I CA 0.558 61.921 61.300 0.104 0.000 1.334 37 I CB -0.199 37.872 38.000 0.118 0.000 1.040 37 I HN 0.016 nan 8.210 nan 0.000 0.405 38 L N 0.754 122.042 121.223 0.109 0.000 1.970 38 L HA -0.194 4.222 4.340 0.127 0.000 0.212 38 L C 2.446 179.395 176.870 0.132 0.000 1.071 38 L CA 1.895 56.806 54.840 0.119 0.000 0.751 38 L CB -0.710 41.362 42.059 0.023 0.000 0.889 38 L HN -0.007 nan 8.230 nan 0.000 0.432 39 V N -0.085 119.854 119.914 0.043 0.000 2.392 39 V HA -0.338 3.858 4.120 0.127 0.000 0.249 39 V C 2.671 178.823 176.094 0.097 0.000 1.059 39 V CA 2.175 64.494 62.300 0.033 0.000 1.051 39 V CB -0.790 31.018 31.823 -0.024 0.000 0.658 39 V HN 0.557 nan 8.190 nan 0.000 0.455 40 K N -0.724 119.738 120.400 0.104 0.000 2.148 40 K HA -0.193 4.203 4.320 0.127 0.000 0.204 40 K C 2.059 178.746 176.600 0.145 0.000 1.050 40 K CA 1.570 57.919 56.287 0.103 0.000 0.942 40 K CB -0.210 32.351 32.500 0.101 0.000 0.724 40 K HN 0.417 nan 8.250 nan 0.000 0.446 41 F N 0.694 120.683 119.950 0.064 0.000 2.053 41 F HA -0.106 4.497 4.527 0.127 0.000 0.292 41 F C 1.793 177.632 175.800 0.065 0.000 1.125 41 F CA 1.121 59.165 58.000 0.072 0.000 1.193 41 F CB -0.902 38.155 39.000 0.095 0.000 0.996 41 F HN 0.011 nan 8.300 nan 0.000 0.470 42 F N 1.795 121.551 119.950 -0.323 0.000 2.015 42 F HA -0.328 4.279 4.527 0.133 0.000 0.297 42 F C 2.962 178.565 175.800 -0.328 0.000 1.141 42 F CA 3.340 61.068 58.000 -0.453 0.000 1.192 42 F CB -1.179 37.638 39.000 -0.305 0.000 0.957 42 F HN 0.212 nan 8.300 nan 0.000 0.491 43 T N -2.349 112.198 114.554 -0.012 0.000 2.803 43 T HA -0.212 4.214 4.350 0.127 0.000 0.269 43 T C 1.963 176.565 174.700 -0.162 0.000 1.052 43 T CA 1.605 63.653 62.100 -0.087 0.000 1.136 43 T CB -1.097 67.782 68.868 0.018 0.000 0.864 43 T HN 0.421 nan 8.240 nan 0.000 0.467 44 S N 0.054 115.659 115.700 -0.158 0.000 2.548 44 S HA 0.159 4.705 4.470 0.127 0.000 0.215 44 S C 0.713 175.191 174.600 -0.202 0.000 0.976 44 S CA -0.285 57.836 58.200 -0.132 0.000 0.908 44 S CB -0.169 63.004 63.200 -0.044 0.000 0.781 44 S HN 0.463 nan 8.310 nan 0.000 0.519 45 T N 3.440 117.760 114.554 -0.390 0.000 3.401 45 T HA 0.387 4.813 4.350 0.127 0.000 0.341 45 T C -2.276 172.146 174.700 -0.462 0.000 1.674 45 T CA -1.178 60.667 62.100 -0.424 0.000 1.600 45 T CB 1.304 69.773 68.868 -0.666 0.000 0.974 45 T HN 0.013 nan 8.240 nan 0.000 0.672 46 P HA -0.291 nan 4.420 nan 0.000 0.214 46 P C 1.793 178.935 177.300 -0.264 0.000 1.164 46 P CA 1.726 64.646 63.100 -0.299 0.000 0.942 46 P CB 0.094 31.690 31.700 -0.175 0.000 0.791 47 A N -0.565 122.163 122.820 -0.154 0.000 2.009 47 A HA -0.251 4.145 4.320 0.127 0.000 0.222 47 A C 2.240 179.762 177.584 -0.104 0.000 1.175 47 A CA 2.510 54.511 52.037 -0.060 0.000 0.651 47 A CB -1.712 17.342 19.000 0.089 0.000 0.815 47 A HN 0.282 nan 8.150 nan 0.000 0.459 48 A N -1.379 121.217 122.820 -0.374 0.000 2.206 48 A HA 0.017 4.413 4.320 0.127 0.000 0.211 48 A C 1.904 179.568 177.584 0.133 0.000 1.158 48 A CA 1.044 52.848 52.037 -0.388 0.000 0.761 48 A CB -0.359 18.144 19.000 -0.828 0.000 0.801 48 A HN 0.687 nan 8.150 nan 0.000 0.473 49 Q N 0.060 119.798 119.800 -0.103 0.000 2.167 49 Q HA -0.202 4.214 4.340 0.127 0.000 0.202 49 Q C 1.843 177.988 176.000 0.241 0.000 0.970 49 Q CA 1.523 57.312 55.803 -0.024 0.000 0.855 49 Q CB -0.187 28.219 28.738 -0.552 0.000 0.911 49 Q HN 0.968 nan 8.270 nan 0.000 0.438 50 E N -0.079 120.099 120.200 -0.037 0.000 2.265 50 E HA -0.179 4.247 4.350 0.127 0.000 0.196 50 E C 0.815 177.236 176.600 -0.299 0.000 0.996 50 E CA 0.786 57.067 56.400 -0.198 0.000 0.832 50 E CB -0.264 29.193 29.700 -0.405 0.000 0.756 50 E HN 0.326 nan 8.360 nan 0.000 0.491 51 F N 0.106 120.054 119.950 -0.004 0.000 2.804 51 F HA 0.187 4.789 4.527 0.124 0.000 0.303 51 F C 0.115 175.628 175.800 -0.477 0.000 1.154 51 F CA 0.155 58.026 58.000 -0.215 0.000 1.401 51 F CB 0.082 38.906 39.000 -0.294 0.000 1.106 51 F HN -0.090 nan 8.300 nan 0.000 0.568 52 F N 0.001 120.002 119.950 0.085 0.000 2.471 52 F HA 0.352 4.949 4.527 0.117 0.000 0.318 52 F C -1.730 173.991 175.800 -0.132 0.000 1.308 52 F CA -2.443 55.464 58.000 -0.154 0.000 1.162 52 F CB 0.205 39.004 39.000 -0.337 0.000 1.383 52 F HN -0.165 nan 8.300 nan 0.000 0.552 53 P HA -0.230 nan 4.420 nan 0.000 0.217 53 P C 1.155 178.511 177.300 0.094 0.000 1.151 53 P CA 1.698 64.826 63.100 0.046 0.000 0.849 53 P CB 0.182 31.889 31.700 0.011 0.000 0.787 54 K N -2.023 118.423 120.400 0.077 0.000 2.504 54 K HA 0.008 4.404 4.320 0.127 0.000 0.195 54 K C 0.666 177.541 176.600 0.459 0.000 1.036 54 K CA 0.598 57.008 56.287 0.205 0.000 0.984 54 K CB -0.194 32.426 32.500 0.200 0.000 0.788 54 K HN 0.171 nan 8.250 nan 0.000 0.488 55 F N 1.387 121.400 119.950 0.106 0.000 2.641 55 F HA 0.162 4.757 4.527 0.114 0.000 0.302 55 F C 0.580 176.433 175.800 0.087 0.000 1.098 55 F CA -0.949 57.066 58.000 0.025 0.000 1.318 55 F CB -0.532 38.373 39.000 -0.158 0.000 1.035 55 F HN -0.201 nan 8.300 nan 0.000 0.551 56 K N 0.889 121.453 120.400 0.275 0.000 2.319 56 K HA 0.279 4.675 4.320 0.127 0.000 0.277 56 K C 1.147 177.830 176.600 0.138 0.000 1.111 56 K CA 1.104 57.501 56.287 0.182 0.000 1.093 56 K CB -0.445 32.131 32.500 0.126 0.000 0.910 56 K HN 0.492 nan 8.250 nan 0.000 0.452 57 G N 3.462 112.341 108.800 0.131 0.000 2.260 57 G HA2 -0.177 3.859 3.960 0.127 0.000 0.179 57 G HA3 -0.177 3.859 3.960 0.127 0.000 0.179 57 G C -0.173 174.774 174.900 0.077 0.000 1.002 57 G CA -0.334 44.817 45.100 0.086 0.000 0.677 57 G HN 0.537 nan 8.290 nan 0.000 0.486 58 M N 1.459 121.125 119.600 0.109 0.000 2.311 58 M HA 0.596 5.152 4.480 0.127 0.000 0.325 58 M C 0.770 177.185 176.300 0.193 0.000 1.061 58 M CA 0.145 55.490 55.300 0.076 0.000 0.957 58 M CB 2.199 34.773 32.600 -0.043 0.000 1.646 58 M HN 0.366 nan 8.290 nan 0.000 0.434 59 T N -3.106 111.538 114.554 0.149 0.000 3.252 59 T HA 0.208 4.634 4.350 0.127 0.000 0.295 59 T C 0.061 174.826 174.700 0.107 0.000 0.897 59 T CA -0.239 61.972 62.100 0.185 0.000 0.905 59 T CB 0.056 68.975 68.868 0.085 0.000 1.202 59 T HN 0.632 nan 8.240 nan 0.000 0.592 60 S N 0.287 116.026 115.700 0.065 0.000 2.532 60 S HA 0.838 5.384 4.470 0.127 0.000 0.301 60 S C 1.574 176.178 174.600 0.007 0.000 1.083 60 S CA -0.290 57.926 58.200 0.027 0.000 1.025 60 S CB 1.715 64.919 63.200 0.007 0.000 1.056 60 S HN 0.386 nan 8.310 nan 0.000 0.494 61 A N 2.066 124.887 122.820 0.001 0.000 1.903 61 A HA -0.173 4.223 4.320 0.127 0.000 0.219 61 A C 1.521 179.078 177.584 -0.045 0.000 1.191 61 A CA 2.393 54.419 52.037 -0.020 0.000 0.638 61 A CB -1.460 17.532 19.000 -0.012 0.000 0.823 61 A HN 0.920 nan 8.150 nan 0.000 0.451 62 D N -0.499 119.880 120.400 -0.035 0.000 2.104 62 D HA -0.175 4.541 4.640 0.127 0.000 0.194 62 D C 2.240 178.506 176.300 -0.056 0.000 0.994 62 D CA 1.745 55.721 54.000 -0.041 0.000 0.830 62 D CB -0.341 40.442 40.800 -0.028 0.000 0.959 62 D HN 0.660 nan 8.370 nan 0.000 0.452 63 Q N -0.057 119.710 119.800 -0.056 0.000 2.084 63 Q HA -0.081 4.335 4.340 0.127 0.000 0.202 63 Q C 2.401 178.324 176.000 -0.129 0.000 0.978 63 Q CA 0.746 56.506 55.803 -0.072 0.000 0.844 63 Q CB -0.149 28.558 28.738 -0.051 0.000 0.898 63 Q HN 0.341 nan 8.270 nan 0.000 0.426 64 L N 0.837 121.958 121.223 -0.169 0.000 1.955 64 L HA -0.237 4.179 4.340 0.127 0.000 0.213 64 L C 2.364 179.083 176.870 -0.250 0.000 1.072 64 L CA 1.451 56.109 54.840 -0.303 0.000 0.755 64 L CB -0.588 41.276 42.059 -0.325 0.000 0.888 64 L HN 0.142 nan 8.230 nan 0.000 0.432 65 K N 0.568 120.871 120.400 -0.162 0.000 2.160 65 K HA -0.190 4.206 4.320 0.127 0.000 0.206 65 K C 1.235 177.777 176.600 -0.096 0.000 1.047 65 K CA 1.381 57.598 56.287 -0.116 0.000 0.930 65 K CB -0.180 32.273 32.500 -0.077 0.000 0.720 65 K HN 0.343 nan 8.250 nan 0.000 0.450 66 K N 1.000 121.344 120.400 -0.093 0.000 2.684 66 K HA 0.100 4.496 4.320 0.127 0.000 0.215 66 K C -0.139 176.416 176.600 -0.074 0.000 1.073 66 K CA -0.206 56.039 56.287 -0.070 0.000 1.197 66 K CB 0.783 33.250 32.500 -0.056 0.000 0.955 66 K HN -0.113 nan 8.250 nan 0.000 0.473 67 S N -0.256 115.384 115.700 -0.099 0.000 2.482 67 S HA 0.506 5.052 4.470 0.127 0.000 0.303 67 S C 0.854 175.428 174.600 -0.043 0.000 1.091 67 S CA -0.641 57.504 58.200 -0.091 0.000 1.057 67 S CB 1.536 64.632 63.200 -0.173 0.000 1.031 67 S HN 0.298 nan 8.310 nan 0.000 0.485 68 A N 3.591 126.410 122.820 -0.002 0.000 1.930 68 A HA -0.017 4.379 4.320 0.127 0.000 0.217 68 A C 1.630 179.291 177.584 0.129 0.000 1.175 68 A CA 1.597 53.660 52.037 0.044 0.000 0.627 68 A CB -0.623 18.390 19.000 0.021 0.000 0.815 68 A HN 0.893 nan 8.150 nan 0.000 0.443 69 D N 0.238 120.714 120.400 0.126 0.000 2.078 69 D HA -0.123 4.593 4.640 0.127 0.000 0.193 69 D C 2.110 178.584 176.300 0.290 0.000 0.990 69 D CA 1.702 55.855 54.000 0.254 0.000 0.827 69 D CB -0.730 40.222 40.800 0.253 0.000 0.975 69 D HN 0.227 nan 8.370 nan 0.000 0.451 70 V N 1.568 121.472 119.914 -0.017 0.000 2.324 70 V HA -0.271 3.925 4.120 0.127 0.000 0.250 70 V C 2.527 178.657 176.094 0.061 0.000 1.060 70 V CA 1.739 63.913 62.300 -0.209 0.000 1.042 70 V CB -0.550 30.898 31.823 -0.625 0.000 0.650 70 V HN 0.137 nan 8.190 nan 0.000 0.450 71 R N -1.365 119.190 120.500 0.092 0.000 2.062 71 R HA -0.151 4.266 4.340 0.127 0.000 0.229 71 R C 2.269 178.757 176.300 0.313 0.000 1.128 71 R CA 1.764 57.957 56.100 0.154 0.000 0.960 71 R CB -0.434 29.935 30.300 0.114 0.000 0.855 71 R HN 0.723 nan 8.270 nan 0.000 0.432 72 W N 1.431 122.808 121.300 0.128 0.000 2.338 72 W HA -0.278 4.437 4.660 0.092 0.000 0.304 72 W C 1.933 178.584 176.519 0.220 0.000 1.212 72 W CA 1.645 59.080 57.345 0.150 0.000 1.264 72 W CB -0.233 29.298 29.460 0.118 0.000 1.142 72 W HN 0.298 nan 8.180 nan 0.000 0.512 73 H N -0.067 119.057 119.070 0.090 0.000 2.353 73 H HA -0.140 4.486 4.556 0.117 0.000 0.300 73 H C 2.326 177.660 175.328 0.010 0.000 1.090 73 H CA 1.673 57.700 56.048 -0.035 0.000 1.327 73 H CB -0.084 29.801 29.762 0.204 0.000 1.383 73 H HN 0.140 nan 8.280 nan 0.000 0.508 74 A N 0.744 123.685 122.820 0.203 0.000 1.930 74 A HA -0.150 4.246 4.320 0.127 0.000 0.217 74 A C 2.151 179.827 177.584 0.154 0.000 1.175 74 A CA 1.557 53.671 52.037 0.128 0.000 0.627 74 A CB -0.347 18.713 19.000 0.099 0.000 0.815 74 A HN 0.591 nan 8.150 nan 0.000 0.443 75 E N -0.488 119.825 120.200 0.189 0.000 2.110 75 E HA -0.187 4.239 4.350 0.127 0.000 0.193 75 E C 2.287 178.928 176.600 0.067 0.000 0.988 75 E CA 1.222 57.768 56.400 0.243 0.000 0.804 75 E CB -0.099 29.858 29.700 0.427 0.000 0.745 75 E HN 0.551 nan 8.360 nan 0.000 0.458 76 R N 0.259 120.690 120.500 -0.115 0.000 2.073 76 R HA -0.042 4.374 4.340 0.127 0.000 0.229 76 R C 2.311 178.605 176.300 -0.010 0.000 1.120 76 R CA 0.957 56.943 56.100 -0.189 0.000 0.967 76 R CB -0.209 29.826 30.300 -0.441 0.000 0.862 76 R HN 0.162 nan 8.270 nan 0.000 0.436 77 I N 0.218 120.833 120.570 0.076 0.000 2.113 77 I HA -0.274 3.972 4.170 0.127 0.000 0.238 77 I C 2.214 178.417 176.117 0.142 0.000 1.070 77 I CA 1.075 62.453 61.300 0.129 0.000 1.332 77 I CB -0.295 37.799 38.000 0.157 0.000 1.044 77 I HN 0.096 nan 8.210 nan 0.000 0.402 78 I N 1.272 121.952 120.570 0.183 0.000 2.335 78 I HA -0.309 3.937 4.170 0.127 0.000 0.251 78 I C 2.086 178.397 176.117 0.323 0.000 1.129 78 I CA 1.713 63.190 61.300 0.294 0.000 1.402 78 I CB -0.644 37.530 38.000 0.290 0.000 1.069 78 I HN 0.237 nan 8.210 nan 0.000 0.424 79 N N 0.109 118.907 118.700 0.164 0.000 2.409 79 N HA 0.023 4.839 4.740 0.127 0.000 0.179 79 N C 1.760 177.302 175.510 0.053 0.000 1.032 79 N CA 1.027 54.147 53.050 0.116 0.000 0.898 79 N CB 0.100 38.587 38.487 0.001 0.000 0.971 79 N HN 0.477 nan 8.380 nan 0.000 0.441 80 A N 0.379 123.226 122.820 0.044 0.000 1.930 80 A HA 0.006 4.402 4.320 0.127 0.000 0.215 80 A C 2.354 179.899 177.584 -0.063 0.000 1.176 80 A CA 0.693 52.725 52.037 -0.008 0.000 0.632 80 A CB -0.389 18.617 19.000 0.010 0.000 0.819 80 A HN 0.067 nan 8.150 nan 0.000 0.445 81 V N 0.980 120.873 119.914 -0.035 0.000 2.515 81 V HA -0.219 3.977 4.120 0.127 0.000 0.250 81 V C 2.377 178.241 176.094 -0.383 0.000 1.058 81 V CA 2.156 64.346 62.300 -0.184 0.000 1.064 81 V CB -1.071 30.706 31.823 -0.075 0.000 0.675 81 V HN 0.749 nan 8.190 nan 0.000 0.461 82 N N 0.754 119.372 118.700 -0.135 0.000 2.106 82 N HA -0.186 4.630 4.740 0.127 0.000 0.188 82 N C 1.510 176.853 175.510 -0.279 0.000 1.029 82 N CA 1.718 54.648 53.050 -0.200 0.000 0.848 82 N CB -0.228 38.168 38.487 -0.151 0.000 1.007 82 N HN 0.409 nan 8.380 nan 0.000 0.423 83 D N -0.026 120.266 120.400 -0.181 0.000 2.182 83 D HA -0.137 4.579 4.640 0.127 0.000 0.201 83 D C 1.717 177.904 176.300 -0.188 0.000 0.986 83 D CA 1.229 55.138 54.000 -0.151 0.000 0.847 83 D CB -0.449 40.293 40.800 -0.097 0.000 0.942 83 D HN 0.477 nan 8.370 nan 0.000 0.467 84 A N 0.861 123.535 122.820 -0.243 0.000 1.873 84 A HA -0.125 4.271 4.320 0.127 0.000 0.215 84 A C 2.503 179.900 177.584 -0.311 0.000 1.186 84 A CA 1.893 53.770 52.037 -0.266 0.000 0.616 84 A CB -0.783 18.037 19.000 -0.300 0.000 0.823 84 A HN 0.233 nan 8.150 nan 0.000 0.442 85 V N -2.636 117.011 119.914 -0.444 0.000 2.626 85 V HA 0.048 4.244 4.120 0.127 0.000 0.252 85 V C 2.385 178.328 176.094 -0.251 0.000 1.067 85 V CA 1.674 63.721 62.300 -0.423 0.000 1.081 85 V CB -1.264 30.136 31.823 -0.705 0.000 0.686 85 V HN 0.481 nan 8.190 nan 0.000 0.468 86 A N 0.077 122.763 122.820 -0.223 0.000 2.119 86 A HA 0.087 4.483 4.320 0.127 0.000 0.217 86 A C 2.082 179.603 177.584 -0.106 0.000 1.153 86 A CA 1.449 53.407 52.037 -0.132 0.000 0.692 86 A CB -0.397 18.531 19.000 -0.119 0.000 0.799 86 A HN 0.588 nan 8.150 nan 0.000 0.458 87 S N -0.561 115.063 115.700 -0.126 0.000 2.588 87 S HA 0.263 4.809 4.470 0.127 0.000 0.245 87 S C 1.068 175.607 174.600 -0.102 0.000 1.021 87 S CA -0.361 57.779 58.200 -0.100 0.000 1.006 87 S CB -0.073 63.068 63.200 -0.098 0.000 0.830 87 S HN 0.532 nan 8.310 nan 0.000 0.468 88 M N 1.024 120.559 119.600 -0.108 0.000 2.374 88 M HA -0.058 4.498 4.480 0.127 0.000 0.264 88 M C 0.620 176.876 176.300 -0.072 0.000 1.067 88 M CA 1.141 56.380 55.300 -0.101 0.000 1.103 88 M CB -0.207 32.331 32.600 -0.102 0.000 1.402 88 M HN 0.142 nan 8.290 nan 0.000 0.444 89 D N -0.083 120.281 120.400 -0.059 0.000 2.339 89 D HA 0.008 4.724 4.640 0.127 0.000 0.217 89 D C 0.071 176.345 176.300 -0.043 0.000 1.050 89 D CA 0.692 54.666 54.000 -0.044 0.000 0.856 89 D CB 0.195 40.975 40.800 -0.033 0.000 0.922 89 D HN 0.223 nan 8.370 nan 0.000 0.518 90 D N 0.065 120.433 120.400 -0.052 0.000 2.586 90 D HA 0.053 4.769 4.640 0.127 0.000 0.254 90 D C 0.723 176.988 176.300 -0.058 0.000 1.248 90 D CA -0.150 53.821 54.000 -0.049 0.000 0.843 90 D CB 0.520 41.294 40.800 -0.043 0.000 1.332 90 D HN -0.290 nan 8.370 nan 0.000 0.523 91 T N 0.691 115.209 114.554 -0.060 0.000 2.849 91 T HA -0.174 4.252 4.350 0.127 0.000 0.270 91 T C 1.553 176.215 174.700 -0.062 0.000 1.066 91 T CA 1.311 63.370 62.100 -0.068 0.000 1.130 91 T CB 0.219 69.048 68.868 -0.065 0.000 0.864 91 T HN 0.518 nan 8.240 nan 0.000 0.481 92 E N 1.290 121.459 120.200 -0.051 0.000 2.023 92 E HA -0.227 4.199 4.350 0.127 0.000 0.196 92 E C 2.297 178.868 176.600 -0.049 0.000 1.003 92 E CA 1.333 57.705 56.400 -0.046 0.000 0.809 92 E CB -0.120 29.558 29.700 -0.037 0.000 0.755 92 E HN 0.404 nan 8.360 nan 0.000 0.449 93 K N 0.278 120.650 120.400 -0.048 0.000 2.063 93 K HA -0.197 4.199 4.320 0.127 0.000 0.208 93 K C 2.367 178.931 176.600 -0.060 0.000 1.048 93 K CA 1.608 57.866 56.287 -0.048 0.000 0.928 93 K CB -0.218 32.256 32.500 -0.045 0.000 0.713 93 K HN 0.241 nan 8.250 nan 0.000 0.442 94 M N 0.551 120.107 119.600 -0.073 0.000 2.082 94 M HA -0.211 4.345 4.480 0.127 0.000 0.258 94 M C 1.875 178.122 176.300 -0.089 0.000 1.069 94 M CA 2.009 57.254 55.300 -0.092 0.000 1.102 94 M CB -0.080 32.454 32.600 -0.110 0.000 1.336 94 M HN 0.112 nan 8.290 nan 0.000 0.404 95 S N 0.631 116.283 115.700 -0.080 0.000 2.368 95 S HA -0.140 4.406 4.470 0.127 0.000 0.225 95 S C 1.778 176.339 174.600 -0.065 0.000 1.030 95 S CA 1.655 59.809 58.200 -0.077 0.000 0.999 95 S CB -0.340 62.820 63.200 -0.067 0.000 0.844 95 S HN 0.527 nan 8.310 nan 0.000 0.459 96 M N 1.281 120.848 119.600 -0.055 0.000 2.065 96 M HA -0.172 4.384 4.480 0.127 0.000 0.259 96 M C 2.180 178.453 176.300 -0.044 0.000 1.069 96 M CA 1.552 56.825 55.300 -0.045 0.000 1.110 96 M CB -0.518 32.059 32.600 -0.037 0.000 1.328 96 M HN 0.205 nan 8.290 nan 0.000 0.405 97 K N 0.408 120.779 120.400 -0.048 0.000 2.025 97 K HA -0.069 4.327 4.320 0.127 0.000 0.207 97 K C 1.939 178.509 176.600 -0.049 0.000 1.049 97 K CA 1.155 57.417 56.287 -0.042 0.000 0.933 97 K CB -0.348 32.125 32.500 -0.045 0.000 0.714 97 K HN 0.336 nan 8.250 nan 0.000 0.438 98 L N 0.806 121.984 121.223 -0.075 0.000 2.131 98 L HA -0.153 4.263 4.340 0.127 0.000 0.210 98 L C 2.590 179.406 176.870 -0.091 0.000 1.092 98 L CA 1.074 55.854 54.840 -0.101 0.000 0.759 98 L CB -0.327 41.650 42.059 -0.136 0.000 0.903 98 L HN 0.179 nan 8.230 nan 0.000 0.435 99 R N -0.015 120.443 120.500 -0.072 0.000 2.075 99 R HA -0.197 4.219 4.340 0.127 0.000 0.232 99 R C 1.877 178.152 176.300 -0.041 0.000 1.126 99 R CA 1.888 57.953 56.100 -0.059 0.000 0.963 99 R CB -0.415 29.855 30.300 -0.051 0.000 0.858 99 R HN 0.396 nan 8.270 nan 0.000 0.435 100 D N 0.514 120.894 120.400 -0.033 0.000 2.117 100 D HA -0.178 4.538 4.640 0.127 0.000 0.197 100 D C 1.818 178.122 176.300 0.006 0.000 0.987 100 D CA 0.709 54.696 54.000 -0.021 0.000 0.829 100 D CB 0.080 40.870 40.800 -0.016 0.000 0.961 100 D HN -0.008 nan 8.370 nan 0.000 0.460 101 L N 0.157 121.399 121.223 0.032 0.000 2.083 101 L HA -0.065 4.351 4.340 0.127 0.000 0.209 101 L C 2.326 179.337 176.870 0.235 0.000 1.083 101 L CA 1.504 56.430 54.840 0.143 0.000 0.752 101 L CB -1.095 41.019 42.059 0.092 0.000 0.899 101 L HN 0.084 nan 8.230 nan 0.000 0.433 102 S N -0.778 114.950 115.700 0.047 0.000 2.359 102 S HA -0.152 4.394 4.470 0.127 0.000 0.224 102 S C 2.091 176.735 174.600 0.073 0.000 1.035 102 S CA 1.370 59.599 58.200 0.048 0.000 1.018 102 S CB -0.760 62.427 63.200 -0.022 0.000 0.876 102 S HN 0.605 nan 8.310 nan 0.000 0.448 103 G N 1.155 109.943 108.800 -0.021 0.000 2.440 103 G HA2 -0.198 3.838 3.960 0.127 0.000 0.218 103 G HA3 -0.198 3.838 3.960 0.127 0.000 0.218 103 G C 1.525 176.324 174.900 -0.170 0.000 1.154 103 G CA 0.867 45.903 45.100 -0.107 0.000 0.767 103 G HN 0.574 nan 8.290 nan 0.000 0.552 104 K N -0.430 119.866 120.400 -0.174 0.000 2.063 104 K HA -0.113 4.283 4.320 0.127 0.000 0.208 104 K C 2.265 178.409 176.600 -0.761 0.000 1.048 104 K CA 1.421 57.393 56.287 -0.526 0.000 0.928 104 K CB -0.282 31.938 32.500 -0.466 0.000 0.713 104 K HN 0.395 nan 8.250 nan 0.000 0.442 105 H N -0.001 118.985 119.070 -0.139 0.000 2.353 105 H HA -0.035 4.593 4.556 0.120 0.000 0.300 105 H C 1.928 177.317 175.328 0.100 0.000 1.090 105 H CA 1.672 57.858 56.048 0.230 0.000 1.327 105 H CB -0.086 30.024 29.762 0.580 0.000 1.383 105 H HN 0.274 nan 8.280 nan 0.000 0.508 106 A N 0.270 123.053 122.820 -0.062 0.000 2.067 106 A HA -0.046 4.350 4.320 0.127 0.000 0.217 106 A C 1.803 179.238 177.584 -0.249 0.000 1.156 106 A CA 1.050 52.836 52.037 -0.418 0.000 0.683 106 A CB 0.090 18.459 19.000 -1.052 0.000 0.808 106 A HN 0.325 nan 8.150 nan 0.000 0.455 107 K N -1.140 119.114 120.400 -0.244 0.000 2.218 107 K HA 0.142 4.538 4.320 0.127 0.000 0.214 107 K C 2.223 178.704 176.600 -0.198 0.000 1.033 107 K CA 0.955 57.120 56.287 -0.204 0.000 0.949 107 K CB -0.164 32.212 32.500 -0.208 0.000 0.993 107 K HN 0.262 nan 8.250 nan 0.000 0.464 108 S N 1.196 116.685 115.700 -0.351 0.000 2.345 108 S HA -0.036 4.510 4.470 0.127 0.000 0.219 108 S C 1.722 176.256 174.600 -0.110 0.000 1.031 108 S CA 1.272 59.286 58.200 -0.309 0.000 0.984 108 S CB -0.226 62.657 63.200 -0.527 0.000 0.874 108 S HN 0.139 nan 8.310 nan 0.000 0.451 109 F N 1.450 121.350 119.950 -0.084 0.000 2.661 109 F HA 0.213 4.815 4.527 0.125 0.000 0.298 109 F C 1.126 176.939 175.800 0.022 0.000 1.137 109 F CA -0.276 57.678 58.000 -0.077 0.000 1.454 109 F CB -1.498 37.386 39.000 -0.193 0.000 1.103 109 F HN 0.168 nan 8.300 nan 0.000 0.577 110 Q N 0.305 120.206 119.800 0.168 0.000 2.434 110 Q HA -0.165 4.251 4.340 0.127 0.000 0.299 110 Q C -0.244 175.943 176.000 0.311 0.000 1.286 110 Q CA 0.478 56.400 55.803 0.198 0.000 0.872 110 Q CB -1.923 26.924 28.738 0.182 0.000 1.193 110 Q HN 0.371 nan 8.270 nan 0.000 0.466 111 V N -2.164 117.923 119.914 0.288 0.000 2.509 111 V HA 0.391 4.587 4.120 0.127 0.000 0.284 111 V C 0.306 176.342 176.094 -0.095 0.000 1.047 111 V CA -0.791 61.556 62.300 0.077 0.000 0.952 111 V CB 1.926 33.824 31.823 0.124 0.000 0.988 111 V HN 0.177 nan 8.190 nan 0.000 0.469 112 D N 7.134 127.140 120.400 -0.657 0.000 2.382 112 D HA 0.185 4.901 4.640 0.127 0.000 0.259 112 D C -1.114 174.805 176.300 -0.635 0.000 1.224 112 D CA -1.853 51.847 54.000 -0.500 0.000 0.894 112 D CB 1.810 42.254 40.800 -0.595 0.000 1.127 112 D HN 0.545 nan 8.370 nan 0.000 0.487 113 P HA -0.158 nan 4.420 nan 0.000 0.228 113 P C 0.791 177.710 177.300 -0.634 0.000 1.151 113 P CA 0.913 63.518 63.100 -0.826 0.000 0.770 113 P CB 0.301 31.389 31.700 -1.020 0.000 0.786 114 Q N -1.105 118.296 119.800 -0.665 0.000 2.291 114 Q HA -0.154 4.262 4.340 0.127 0.000 0.206 114 Q C 1.439 177.068 176.000 -0.618 0.000 0.976 114 Q CA 1.272 56.700 55.803 -0.626 0.000 0.875 114 Q CB -0.602 27.674 28.738 -0.771 0.000 0.927 114 Q HN 0.416 nan 8.270 nan 0.000 0.450 115 Y N -1.476 118.622 120.300 -0.336 0.000 2.523 115 Y HA 0.003 4.628 4.550 0.125 0.000 0.279 115 Y C 1.433 177.187 175.900 -0.244 0.000 1.139 115 Y CA -0.153 57.833 58.100 -0.189 0.000 1.296 115 Y CB -0.121 38.307 38.460 -0.054 0.000 1.045 115 Y HN 0.033 nan 8.280 nan 0.000 0.538 116 F N 1.350 121.258 119.950 -0.069 0.000 2.095 116 F HA -0.252 4.348 4.527 0.122 0.000 0.298 116 F C 2.323 178.055 175.800 -0.113 0.000 1.104 116 F CA 1.664 59.586 58.000 -0.131 0.000 1.232 116 F CB -0.824 38.066 39.000 -0.182 0.000 0.987 116 F HN 0.095 nan 8.300 nan 0.000 0.475 117 K N 0.043 120.499 120.400 0.093 0.000 2.148 117 K HA -0.069 4.327 4.320 0.127 0.000 0.204 117 K C 1.844 178.479 176.600 0.058 0.000 1.050 117 K CA 1.668 57.984 56.287 0.049 0.000 0.942 117 K CB -0.958 31.555 32.500 0.023 0.000 0.724 117 K HN 0.193 nan 8.250 nan 0.000 0.446 118 V N 1.705 121.674 119.914 0.092 0.000 2.358 118 V HA -0.197 3.999 4.120 0.127 0.000 0.246 118 V C 2.262 178.410 176.094 0.090 0.000 1.047 118 V CA 1.321 63.730 62.300 0.180 0.000 1.035 118 V CB -0.437 31.628 31.823 0.404 0.000 0.658 118 V HN 0.296 nan 8.190 nan 0.000 0.452 119 L N 0.898 121.989 121.223 -0.220 0.000 2.156 119 L HA 0.065 4.481 4.340 0.127 0.000 0.208 119 L C 2.362 179.174 176.870 -0.096 0.000 1.095 119 L CA 2.105 56.661 54.840 -0.472 0.000 0.770 119 L CB -0.849 40.734 42.059 -0.794 0.000 0.914 119 L HN 0.195 nan 8.230 nan 0.000 0.439 120 A N -0.472 122.337 122.820 -0.019 0.000 1.969 120 A HA -0.009 4.387 4.320 0.127 0.000 0.218 120 A C 2.436 180.086 177.584 0.109 0.000 1.169 120 A CA 1.442 53.507 52.037 0.047 0.000 0.635 120 A CB -0.946 18.067 19.000 0.021 0.000 0.810 120 A HN 0.541 nan 8.150 nan 0.000 0.445 121 A N -0.466 122.413 122.820 0.099 0.000 1.898 121 A HA 0.022 4.418 4.320 0.127 0.000 0.216 121 A C 2.167 179.832 177.584 0.135 0.000 1.181 121 A CA 1.641 53.751 52.037 0.121 0.000 0.620 121 A CB -0.878 18.189 19.000 0.112 0.000 0.819 121 A HN 0.377 nan 8.150 nan 0.000 0.442 122 V N 0.413 120.409 119.914 0.136 0.000 2.392 122 V HA -0.276 3.920 4.120 0.127 0.000 0.249 122 V C 2.359 178.536 176.094 0.138 0.000 1.059 122 V CA 2.028 64.413 62.300 0.143 0.000 1.051 122 V CB -0.712 31.218 31.823 0.179 0.000 0.658 122 V HN 0.578 nan 8.190 nan 0.000 0.455 123 I N 0.244 120.916 120.570 0.169 0.000 2.353 123 I HA -0.144 4.102 4.170 0.127 0.000 0.248 123 I C 2.651 178.901 176.117 0.221 0.000 1.119 123 I CA 1.199 62.639 61.300 0.234 0.000 1.417 123 I CB -0.598 37.598 38.000 0.327 0.000 1.078 123 I HN 0.273 nan 8.210 nan 0.000 0.421 124 A N 0.686 123.666 122.820 0.267 0.000 1.877 124 A HA -0.303 4.093 4.320 0.127 0.000 0.216 124 A C 2.000 179.593 177.584 0.014 0.000 1.186 124 A CA 2.353 54.514 52.037 0.207 0.000 0.620 124 A CB -0.824 18.352 19.000 0.294 0.000 0.822 124 A HN 0.441 nan 8.150 nan 0.000 0.443 125 D N -1.681 118.752 120.400 0.055 0.000 2.264 125 D HA -0.076 4.640 4.640 0.127 0.000 0.208 125 D C 1.740 178.038 176.300 -0.004 0.000 0.966 125 D CA 1.641 55.657 54.000 0.027 0.000 0.864 125 D CB 0.119 40.950 40.800 0.051 0.000 0.933 125 D HN 0.398 nan 8.370 nan 0.000 0.499 126 T N -1.359 113.194 114.554 -0.002 0.000 2.976 126 T HA 0.000 4.426 4.350 0.127 0.000 0.257 126 T C 1.894 176.550 174.700 -0.073 0.000 1.051 126 T CA 0.489 62.580 62.100 -0.015 0.000 1.141 126 T CB 0.188 69.071 68.868 0.024 0.000 0.881 126 T HN -0.028 nan 8.240 nan 0.000 0.461 127 V N 0.655 120.474 119.914 -0.158 0.000 2.426 127 V HA 0.416 4.612 4.120 0.127 0.000 0.242 127 V C 1.091 177.018 176.094 -0.278 0.000 1.036 127 V CA 1.046 63.191 62.300 -0.257 0.000 1.044 127 V CB -0.239 31.296 31.823 -0.479 0.000 0.688 127 V HN 0.463 nan 8.190 nan 0.000 0.462 128 A N -0.054 122.564 122.820 -0.337 0.000 2.893 128 A HA 0.722 5.118 4.320 0.127 0.000 0.298 128 A C -0.086 177.440 177.584 -0.096 0.000 1.227 128 A CA 0.073 51.998 52.037 -0.188 0.000 0.845 128 A CB -0.001 18.890 19.000 -0.181 0.000 1.430 128 A HN 0.556 nan 8.150 nan 0.000 0.493 129 A N 0.462 123.251 122.820 -0.051 0.000 2.566 129 A HA 0.463 4.859 4.320 0.127 0.000 0.245 129 A C 1.797 179.391 177.584 0.016 0.000 1.056 129 A CA 1.349 53.383 52.037 -0.004 0.000 0.757 129 A CB -0.381 18.619 19.000 0.001 0.000 0.979 129 A HN 2.672 nan 8.150 nan 0.000 0.508 130 G N 2.052 110.875 108.800 0.038 0.000 2.267 130 G HA2 -0.300 3.737 3.960 0.127 0.000 0.257 130 G HA3 -0.300 3.737 3.960 0.127 0.000 0.257 130 G C 0.221 175.154 174.900 0.055 0.000 0.998 130 G CA 0.730 45.856 45.100 0.043 0.000 0.620 130 G HN 1.193 nan 8.290 nan 0.000 0.529 131 D N 1.153 121.592 120.400 0.064 0.000 2.368 131 D HA 0.564 5.280 4.640 0.127 0.000 0.268 131 D C 1.667 178.033 176.300 0.110 0.000 1.298 131 D CA 1.088 55.139 54.000 0.085 0.000 0.938 131 D CB 0.504 41.365 40.800 0.101 0.000 1.101 131 D HN 0.593 nan 8.370 nan 0.000 0.509 132 A N 3.781 126.646 122.820 0.075 0.000 1.948 132 A HA -0.123 4.274 4.320 0.127 0.000 0.220 132 A C 2.155 179.777 177.584 0.064 0.000 1.177 132 A CA 1.877 53.950 52.037 0.060 0.000 0.636 132 A CB -1.045 17.977 19.000 0.038 0.000 0.815 132 A HN 0.679 nan 8.150 nan 0.000 0.449 133 G N -1.300 107.545 108.800 0.076 0.000 2.480 133 G HA2 -0.256 3.780 3.960 0.127 0.000 0.216 133 G HA3 -0.256 3.780 3.960 0.127 0.000 0.216 133 G C 1.475 176.421 174.900 0.075 0.000 1.200 133 G CA 1.171 46.310 45.100 0.064 0.000 0.782 133 G HN 0.468 nan 8.290 nan 0.000 0.554 134 F N 1.757 121.706 119.950 -0.000 0.000 2.126 134 F HA -0.051 4.549 4.527 0.122 0.000 0.299 134 F C 2.847 178.640 175.800 -0.012 0.000 1.096 134 F CA 1.930 59.928 58.000 -0.004 0.000 1.255 134 F CB 0.011 39.027 39.000 0.028 0.000 0.997 134 F HN 0.163 nan 8.300 nan 0.000 0.479 135 E N 0.278 120.581 120.200 0.173 0.000 2.130 135 E HA -0.311 4.115 4.350 0.127 0.000 0.196 135 E C 2.187 178.763 176.600 -0.039 0.000 0.998 135 E CA 1.506 57.954 56.400 0.079 0.000 0.806 135 E CB -0.471 29.280 29.700 0.084 0.000 0.738 135 E HN 0.478 nan 8.360 nan 0.000 0.459 136 K N 1.130 121.501 120.400 -0.049 0.000 2.057 136 K HA -0.126 4.270 4.320 0.127 0.000 0.207 136 K C 2.307 178.817 176.600 -0.150 0.000 1.049 136 K CA 0.760 56.999 56.287 -0.080 0.000 0.931 136 K CB -0.125 32.340 32.500 -0.059 0.000 0.714 136 K HN 0.094 nan 8.250 nan 0.000 0.440 137 L N 0.713 121.791 121.223 -0.241 0.000 2.046 137 L HA -0.187 4.230 4.340 0.127 0.000 0.208 137 L C 2.277 178.938 176.870 -0.347 0.000 1.077 137 L CA 1.365 56.002 54.840 -0.339 0.000 0.747 137 L CB -0.298 41.448 42.059 -0.522 0.000 0.896 137 L HN 0.399 nan 8.230 nan 0.000 0.432 138 M N -0.846 118.537 119.600 -0.362 0.000 2.117 138 M HA -0.159 4.397 4.480 0.127 0.000 0.262 138 M C 2.422 178.630 176.300 -0.155 0.000 1.065 138 M CA 1.375 56.529 55.300 -0.244 0.000 1.114 138 M CB -1.360 31.162 32.600 -0.131 0.000 1.361 138 M HN 0.179 nan 8.290 nan 0.000 0.408 139 S N 0.624 116.250 115.700 -0.123 0.000 2.359 139 S HA -0.108 4.438 4.470 0.127 0.000 0.224 139 S C 1.990 176.522 174.600 -0.113 0.000 1.035 139 S CA 1.332 59.476 58.200 -0.092 0.000 1.018 139 S CB -0.265 62.893 63.200 -0.070 0.000 0.876 139 S HN 0.439 nan 8.310 nan 0.000 0.448 140 M N 0.666 120.185 119.600 -0.134 0.000 2.082 140 M HA -0.131 4.425 4.480 0.127 0.000 0.258 140 M C 1.999 178.206 176.300 -0.156 0.000 1.069 140 M CA 1.604 56.822 55.300 -0.137 0.000 1.102 140 M CB -0.648 31.863 32.600 -0.149 0.000 1.336 140 M HN 0.283 nan 8.290 nan 0.000 0.404 141 I N -0.752 119.706 120.570 -0.186 0.000 2.252 141 I HA -0.302 3.944 4.170 0.127 0.000 0.245 141 I C 2.441 178.423 176.117 -0.226 0.000 1.102 141 I CA 0.972 62.147 61.300 -0.208 0.000 1.385 141 I CB -0.432 37.433 38.000 -0.225 0.000 1.064 141 I HN 0.419 nan 8.210 nan 0.000 0.414 142 C N 0.779 119.968 119.300 -0.185 0.000 2.446 142 C HA -0.110 4.426 4.460 0.127 0.000 0.277 142 C C 2.738 177.622 174.990 -0.177 0.000 1.275 142 C CA 0.420 59.330 59.018 -0.179 0.000 1.727 142 C CB -0.753 26.943 27.740 -0.073 0.000 2.010 142 C HN 0.424 nan 8.230 nan 0.000 0.486 143 I N 0.614 121.105 120.570 -0.131 0.000 2.208 143 I HA -0.240 4.006 4.170 0.127 0.000 0.245 143 I C 2.385 178.429 176.117 -0.122 0.000 1.097 143 I CA 1.627 62.864 61.300 -0.105 0.000 1.363 143 I CB -0.387 37.563 38.000 -0.085 0.000 1.051 143 I HN 0.358 nan 8.210 nan 0.000 0.413 144 L N -0.045 121.088 121.223 -0.151 0.000 2.093 144 L HA -0.185 4.231 4.340 0.127 0.000 0.208 144 L C 2.423 179.173 176.870 -0.199 0.000 1.085 144 L CA 1.085 55.835 54.840 -0.150 0.000 0.755 144 L CB -0.332 41.636 42.059 -0.151 0.000 0.904 144 L HN 0.252 nan 8.230 nan 0.000 0.435 145 L N -0.588 120.429 121.223 -0.343 0.000 2.275 145 L HA -0.145 4.271 4.340 0.127 0.000 0.215 145 L C 2.220 178.849 176.870 -0.402 0.000 1.119 145 L CA 0.960 55.451 54.840 -0.582 0.000 0.790 145 L CB -0.275 41.045 42.059 -1.232 0.000 0.919 145 L HN 0.242 nan 8.230 nan 0.000 0.443 146 R N -0.987 119.388 120.500 -0.208 0.000 2.334 146 R HA 0.034 4.450 4.340 0.127 0.000 0.216 146 R C 2.276 178.664 176.300 0.146 0.000 0.905 146 R CA 0.644 56.746 56.100 0.004 0.000 1.064 146 R CB 0.180 30.432 30.300 -0.080 0.000 1.046 146 R HN 0.346 nan 8.270 nan 0.000 0.508 147 S N 0.539 116.268 115.700 0.049 0.000 2.419 147 S HA -0.104 4.442 4.470 0.127 0.000 0.233 147 S C 1.947 176.584 174.600 0.062 0.000 1.016 147 S CA 1.043 59.265 58.200 0.036 0.000 0.974 147 S CB 0.074 63.263 63.200 -0.018 0.000 0.786 147 S HN 0.309 nan 8.310 nan 0.000 0.492 148 A N -0.452 122.421 122.820 0.088 0.000 2.251 148 A HA 0.412 4.808 4.320 0.127 0.000 0.209 148 A C 0.362 177.899 177.584 -0.077 0.000 1.187 148 A CA -0.263 51.761 52.037 -0.021 0.000 0.823 148 A CB -0.361 18.580 19.000 -0.099 0.000 0.846 148 A HN 0.509 nan 8.150 nan 0.000 0.486 149 Y N 0.000 120.304 120.300 0.006 0.000 2.660 149 Y HA 0.000 4.624 4.550 0.123 0.000 0.201 149 Y CA 0.000 58.111 58.100 0.019 0.000 1.940 149 Y CB 0.000 38.484 38.460 0.040 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758