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 1ycp_1_K DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR E 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.120 176.117 0.005 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 17 V N 5.988 125.907 119.914 0.009 0.000 2.432 17 V HA 0.416 4.537 4.120 0.001 0.000 0.275 17 V C 1.019 177.119 176.094 0.009 0.000 1.043 17 V CA -0.206 62.102 62.300 0.012 0.000 0.925 17 V CB 1.107 32.939 31.823 0.014 0.000 0.985 17 V HN 0.865 nan 8.190 nan 0.000 0.466 18 E N 1.850 122.056 120.200 0.010 0.000 2.868 18 E HA -0.171 4.179 4.350 0.001 0.000 0.278 18 E C 0.428 177.032 176.600 0.007 0.000 1.009 18 E CA 1.036 57.442 56.400 0.009 0.000 0.856 18 E CB -0.991 28.715 29.700 0.010 0.000 1.428 18 E HN 1.027 nan 8.360 nan 0.000 0.423 19 G N 1.087 109.889 108.800 0.003 0.000 2.513 19 G HA2 0.509 4.469 3.960 0.001 0.000 0.317 19 G HA3 0.509 4.469 3.960 0.001 0.000 0.317 19 G C 0.156 175.053 174.900 -0.004 0.000 1.277 19 G CA -0.581 44.517 45.100 -0.003 0.000 0.955 19 G HN 0.089 nan 8.290 nan 0.000 0.484 20 Q N 1.083 120.883 119.800 -0.000 0.000 2.471 20 Q HA 0.258 4.598 4.340 0.001 0.000 0.223 20 Q C -1.012 174.988 176.000 -0.001 0.000 1.045 20 Q CA -0.504 55.303 55.803 0.005 0.000 0.956 20 Q CB 0.877 29.623 28.738 0.013 0.000 1.249 20 Q HN 0.379 nan 8.270 nan 0.000 0.549 21 D N 0.630 121.041 120.400 0.017 0.000 2.458 21 D HA 0.292 4.932 4.640 0.001 0.000 0.243 21 D C -0.507 175.822 176.300 0.047 0.000 1.146 21 D CA 0.420 54.438 54.000 0.030 0.000 0.877 21 D CB 0.724 41.567 40.800 0.073 0.000 1.176 21 D HN 0.667 nan 8.370 nan 0.000 0.461 22 A N 2.804 125.642 122.820 0.029 0.000 2.366 22 A HA 0.217 4.538 4.320 0.001 0.000 0.249 22 A C 0.347 178.091 177.584 0.267 0.000 1.084 22 A CA -0.420 51.671 52.037 0.090 0.000 0.794 22 A CB 0.320 19.316 19.000 -0.007 0.000 1.034 22 A HN 0.589 nan 8.150 nan 0.000 0.491 23 E N 0.143 120.439 120.200 0.160 0.000 2.343 23 E HA 0.355 4.705 4.350 0.001 0.000 0.269 23 E C -0.715 175.942 176.600 0.095 0.000 1.047 23 E CA -0.652 55.806 56.400 0.096 0.000 0.874 23 E CB 1.235 30.959 29.700 0.040 0.000 1.033 23 E HN 0.377 nan 8.360 nan 0.000 0.409 24 V N 2.714 122.578 119.914 -0.084 0.000 2.493 24 V HA 0.159 4.280 4.120 0.001 0.000 0.292 24 V C 1.325 177.437 176.094 0.030 0.000 1.016 24 V CA 1.608 63.822 62.300 -0.142 0.000 1.097 24 V CB 0.242 31.931 31.823 -0.224 0.000 0.947 24 V HN 1.068 nan 8.190 nan 0.000 0.479 25 G N 3.879 112.739 108.800 0.099 0.000 2.176 25 G HA2 -0.291 3.670 3.960 0.001 0.000 0.253 25 G HA3 -0.291 3.670 3.960 0.001 0.000 0.253 25 G C 0.647 175.502 174.900 -0.074 0.000 0.979 25 G CA 0.478 45.611 45.100 0.054 0.000 0.641 25 G HN 0.842 nan 8.290 nan 0.000 0.530 26 L N 0.318 121.510 121.223 -0.051 0.000 2.093 26 L HA 0.460 4.800 4.340 0.001 0.000 0.208 26 L C 1.440 178.161 176.870 -0.248 0.000 1.085 26 L CA 2.224 57.010 54.840 -0.090 0.000 0.755 26 L CB 0.212 42.261 42.059 -0.015 0.000 0.904 26 L HN 0.279 nan 8.230 nan 0.000 0.435 27 S N -0.046 115.455 115.700 -0.332 0.000 2.252 27 S HA 0.402 4.873 4.470 0.001 0.000 0.187 27 S C -1.780 172.389 174.600 -0.717 0.000 1.587 27 S CA -1.168 56.634 58.200 -0.663 0.000 1.215 27 S CB 0.755 63.780 63.200 -0.292 0.000 1.085 27 S HN 0.211 nan 8.310 nan 0.000 0.466 28 P HA 0.082 nan 4.420 nan 0.000 0.227 28 P C 0.714 177.874 177.300 -0.233 0.000 1.161 28 P CA 0.417 63.262 63.100 -0.425 0.000 0.788 28 P CB -0.110 31.416 31.700 -0.290 0.000 0.822 29 W N -0.276 121.079 121.300 0.092 0.000 3.353 29 W HA 0.447 5.107 4.660 0.000 0.000 0.304 29 W C 0.392 176.952 176.519 0.068 0.000 1.273 29 W CA -0.806 56.579 57.345 0.066 0.000 1.773 29 W CB -1.469 28.010 29.460 0.032 0.000 1.095 29 W HN -0.145 nan 8.180 nan 0.000 0.676 30 Q N 2.202 122.060 119.800 0.097 0.000 2.344 30 Q HA 0.340 4.680 4.340 0.001 0.000 0.253 30 Q C -0.754 175.374 176.000 0.213 0.000 1.050 30 Q CA -0.112 55.780 55.803 0.149 0.000 0.912 30 Q CB 0.777 29.504 28.738 -0.019 0.000 1.258 30 Q HN 0.120 nan 8.270 nan 0.000 0.443 31 V N 5.272 125.326 119.914 0.233 0.000 2.713 31 V HA 0.452 4.573 4.120 0.001 0.000 0.307 31 V C -0.017 176.263 176.094 0.309 0.000 1.052 31 V CA -0.783 61.659 62.300 0.237 0.000 0.967 31 V CB 1.786 33.719 31.823 0.184 0.000 1.019 31 V HN 0.893 nan 8.190 nan 0.000 0.459 32 M N 4.646 124.419 119.600 0.288 0.000 2.227 32 M HA 0.522 5.002 4.480 0.001 0.000 0.335 32 M C -1.533 174.906 176.300 0.231 0.000 1.053 32 M CA -0.570 54.916 55.300 0.309 0.000 0.973 32 M CB 1.171 33.888 32.600 0.195 0.000 1.623 32 M HN 0.503 nan 8.290 nan 0.000 0.434 33 L N 5.915 127.263 121.223 0.208 0.000 2.259 33 L HA 0.409 4.749 4.340 0.001 0.000 0.288 33 L C -1.136 175.837 176.870 0.173 0.000 1.051 33 L CA -0.207 54.727 54.840 0.157 0.000 0.824 33 L CB 0.523 42.639 42.059 0.094 0.000 1.206 33 L HN 0.679 nan 8.230 nan 0.000 0.429 34 F N 3.556 123.518 119.950 0.019 0.000 2.541 34 F HA 0.601 5.129 4.527 0.001 0.000 0.331 34 F C 0.450 176.250 175.800 -0.001 0.000 1.057 34 F CA -0.441 57.559 58.000 0.000 0.000 0.975 34 F CB 1.640 40.630 39.000 -0.016 0.000 1.246 34 F HN 0.341 nan 8.300 nan 0.000 0.484 35 R N 0.058 120.517 120.500 -0.068 0.000 3.112 35 R HA 0.414 4.755 4.340 0.001 0.000 0.227 35 R C -0.878 175.502 176.300 0.133 0.000 1.519 35 R CA -0.824 55.278 56.100 0.003 0.000 1.051 35 R CB 1.569 31.793 30.300 -0.126 0.000 1.652 35 R HN 0.587 nan 8.270 nan 0.000 0.517 36 S N 1.554 117.268 115.700 0.023 0.000 2.457 36 S HA 0.184 4.654 4.470 0.001 0.000 0.294 36 S C -2.041 172.554 174.600 -0.007 0.000 1.201 36 S CA -1.215 56.989 58.200 0.007 0.000 1.112 36 S CB 0.011 63.215 63.200 0.005 0.000 1.018 36 S HN 0.251 nan 8.310 nan 0.000 0.511 37 P HA 0.277 nan 4.420 nan 0.000 0.276 37 P C -0.488 176.794 177.300 -0.030 0.000 1.261 37 P CA -0.624 62.464 63.100 -0.020 0.000 0.800 37 P CB 0.421 32.102 31.700 -0.031 0.000 1.066 38 Q N 0.658 120.449 119.800 -0.014 0.000 2.340 38 Q HA 0.333 4.674 4.340 0.001 0.000 0.249 38 Q C -0.345 175.512 176.000 -0.238 0.000 0.957 38 Q CA 0.409 56.202 55.803 -0.017 0.000 0.882 38 Q CB 0.600 29.429 28.738 0.152 0.000 1.235 38 Q HN 0.353 nan 8.270 nan 0.000 0.439 39 E N 2.142 121.959 120.200 -0.639 0.000 2.649 39 E HA 0.099 4.449 4.350 0.001 0.000 0.308 39 E C -1.903 174.150 176.600 -0.913 0.000 1.017 39 E CA -0.353 55.670 56.400 -0.628 0.000 0.848 39 E CB 0.861 30.386 29.700 -0.292 0.000 1.240 39 E HN 0.577 nan 8.360 nan 0.000 0.421 40 L N 6.996 127.787 121.223 -0.720 0.000 2.407 40 L HA 0.232 4.572 4.340 0.001 0.000 0.282 40 L C 0.460 177.223 176.870 -0.179 0.000 1.110 40 L CA -0.083 54.510 54.840 -0.412 0.000 0.863 40 L CB 0.145 42.124 42.059 -0.134 0.000 1.207 40 L HN 0.750 nan 8.230 nan 0.000 0.454 41 L N 4.567 125.717 121.223 -0.122 0.000 2.062 41 L HA 0.052 4.392 4.340 0.001 0.000 0.202 41 L C 0.834 177.714 176.870 0.017 0.000 1.079 41 L CA 0.606 55.418 54.840 -0.047 0.000 0.755 41 L CB -0.159 41.878 42.059 -0.036 0.000 0.913 41 L HN 0.611 nan 8.230 nan 0.000 0.445 42 c N -2.133 116.496 118.600 0.048 0.000 3.299 42 c HA 0.770 5.340 4.570 0.001 0.000 0.366 42 c C 0.249 174.420 174.090 0.135 0.000 3.078 42 c CA -0.554 55.818 56.329 0.071 0.000 1.335 42 c CB 1.147 43.661 42.510 0.007 0.000 3.510 42 c HN 0.475 nan 8.230 nan 0.000 0.476 43 G N -0.509 108.358 108.800 0.112 0.000 2.605 43 G HA2 0.887 4.847 3.960 0.001 0.000 0.296 43 G HA3 0.887 4.847 3.960 0.001 0.000 0.296 43 G C -1.308 173.654 174.900 0.103 0.000 1.304 43 G CA 0.327 45.514 45.100 0.144 0.000 0.941 43 G HN 1.417 nan 8.290 nan 0.000 0.475 44 A N -0.334 122.562 122.820 0.126 0.000 2.557 44 A HA 0.922 5.243 4.320 0.001 0.000 0.292 44 A C -0.529 177.139 177.584 0.140 0.000 1.139 44 A CA -0.185 51.917 52.037 0.109 0.000 0.665 44 A CB 1.203 20.268 19.000 0.110 0.000 1.285 44 A HN 1.810 nan 8.150 nan 0.000 0.433 45 S N -0.460 115.318 115.700 0.131 0.000 2.548 45 S HA 0.693 5.163 4.470 0.001 0.000 0.286 45 S C -0.959 173.739 174.600 0.162 0.000 1.098 45 S CA -0.582 57.719 58.200 0.169 0.000 0.930 45 S CB 1.356 64.616 63.200 0.100 0.000 1.070 45 S HN 0.726 nan 8.310 nan 0.000 0.480 46 L N 2.856 124.208 121.223 0.215 0.000 2.315 46 L HA 0.374 4.714 4.340 0.001 0.000 0.283 46 L C 0.854 177.802 176.870 0.130 0.000 1.089 46 L CA -0.410 54.536 54.840 0.177 0.000 0.833 46 L CB 0.609 42.781 42.059 0.188 0.000 1.170 46 L HN 0.854 nan 8.230 nan 0.000 0.442 47 I N 0.207 120.841 120.570 0.106 0.000 3.956 47 I HA 0.236 4.407 4.170 0.001 0.000 0.333 47 I C 0.711 176.859 176.117 0.052 0.000 1.302 47 I CA -0.021 61.307 61.300 0.046 0.000 1.122 47 I CB 0.456 38.461 38.000 0.008 0.000 1.013 47 I HN 0.574 nan 8.210 nan 0.000 0.405 48 S N 0.981 116.740 115.700 0.098 0.000 2.761 48 S HA 0.132 4.602 4.470 0.001 0.000 0.290 48 S C -0.371 174.284 174.600 0.092 0.000 1.222 48 S CA 0.078 58.334 58.200 0.093 0.000 0.954 48 S CB 0.600 63.898 63.200 0.163 0.000 1.281 48 S HN 0.370 nan 8.310 nan 0.000 0.527 49 D N -0.399 120.048 120.400 0.079 0.000 2.349 49 D HA 0.215 4.855 4.640 0.001 0.000 0.214 49 D C 1.245 177.558 176.300 0.021 0.000 1.063 49 D CA -0.061 53.972 54.000 0.055 0.000 0.847 49 D CB 0.130 40.960 40.800 0.049 0.000 0.933 49 D HN 0.422 nan 8.370 nan 0.000 0.513 50 R N -1.276 119.230 120.500 0.011 0.000 2.243 50 R HA 0.207 4.548 4.340 0.001 0.000 0.193 50 R C -0.207 175.961 176.300 -0.220 0.000 0.933 50 R CA -0.033 55.980 56.100 -0.146 0.000 1.105 50 R CB 0.568 30.732 30.300 -0.227 0.000 1.169 50 R HN -0.034 nan 8.270 nan 0.000 0.599 51 W N 0.651 121.953 121.300 0.004 0.000 2.417 51 W HA 0.495 5.155 4.660 0.001 0.000 0.317 51 W C -0.708 175.818 176.519 0.013 0.000 1.121 51 W CA -0.638 56.705 57.345 -0.003 0.000 1.208 51 W CB 1.511 30.947 29.460 -0.040 0.000 1.253 51 W HN -0.288 nan 8.180 nan 0.000 0.533 52 V N 4.716 124.821 119.914 0.318 0.000 2.628 52 V HA 0.429 4.549 4.120 0.001 0.000 0.306 52 V C -0.821 175.390 176.094 0.195 0.000 1.045 52 V CA -1.115 61.309 62.300 0.207 0.000 0.905 52 V CB 1.646 33.562 31.823 0.155 0.000 0.997 52 V HN 0.309 nan 8.190 nan 0.000 0.436 53 L N 4.003 125.301 121.223 0.125 0.000 2.317 53 L HA 0.872 5.212 4.340 0.001 0.000 0.281 53 L C -0.089 176.816 176.870 0.059 0.000 1.024 53 L CA 0.885 55.770 54.840 0.074 0.000 0.810 53 L CB 1.810 43.885 42.059 0.027 0.000 1.240 53 L HN 0.842 nan 8.230 nan 0.000 0.427 54 T N 2.700 117.276 114.554 0.036 0.000 2.681 54 T HA 0.824 5.174 4.350 0.001 0.000 0.296 54 T C -1.479 173.195 174.700 -0.044 0.000 1.157 54 T CA -0.049 62.054 62.100 0.004 0.000 1.025 54 T CB 1.317 70.191 68.868 0.011 0.000 1.441 54 T HN 0.844 nan 8.240 nan 0.000 0.504 55 A N 0.660 123.415 122.820 -0.109 0.000 2.290 55 A HA 0.728 5.049 4.320 0.001 0.000 0.310 55 A C 1.408 178.841 177.584 -0.252 0.000 1.202 55 A CA 0.217 52.153 52.037 -0.168 0.000 0.837 55 A CB 0.462 19.321 19.000 -0.236 0.000 1.139 55 A HN 1.138 nan 8.150 nan 0.000 0.509 56 A N 1.571 124.224 122.820 -0.278 0.000 1.948 56 A HA -0.208 4.112 4.320 0.001 0.000 0.220 56 A C 1.818 179.216 177.584 -0.311 0.000 1.177 56 A CA 1.960 53.743 52.037 -0.424 0.000 0.636 56 A CB -1.064 17.379 19.000 -0.927 0.000 0.815 56 A HN 1.114 nan 8.150 nan 0.000 0.449 57 H N -1.982 116.997 119.070 -0.152 0.000 2.521 57 H HA -0.071 4.486 4.556 0.001 0.000 0.286 57 H C 1.867 177.209 175.328 0.023 0.000 1.034 57 H CA 1.326 57.410 56.048 0.061 0.000 1.278 57 H CB -0.757 29.110 29.762 0.173 0.000 1.386 57 H HN 0.422 nan 8.280 nan 0.000 0.567 58 c N 1.297 119.624 118.600 -0.456 0.000 2.432 58 c HA 0.149 4.720 4.570 0.001 0.000 0.280 58 c C 1.541 175.569 174.090 -0.104 0.000 1.353 58 c CA -0.030 56.125 56.329 -0.290 0.000 1.766 58 c CB -0.716 41.621 42.510 -0.289 0.000 1.924 58 c HN 0.350 nan 8.230 nan 0.000 0.509 59 L N 0.118 121.286 121.223 -0.091 0.000 2.365 59 L HA 0.458 4.799 4.340 0.001 0.000 0.267 59 L C 0.694 177.548 176.870 -0.026 0.000 1.033 59 L CA -0.226 54.587 54.840 -0.045 0.000 0.802 59 L CB 0.884 42.918 42.059 -0.042 0.000 1.267 59 L HN 0.116 nan 8.230 nan 0.000 0.457 60 T N -3.016 111.531 114.554 -0.012 0.000 2.910 60 T HA 0.298 4.648 4.350 0.001 0.000 0.279 60 T C 1.127 175.824 174.700 -0.005 0.000 0.989 60 T CA -0.767 61.326 62.100 -0.012 0.000 0.968 60 T CB 1.367 70.226 68.868 -0.015 0.000 1.135 60 T HN 0.217 nan 8.240 nan 0.000 0.562 61 V N 1.119 121.029 119.914 -0.008 0.000 2.453 61 V HA -0.161 3.960 4.120 0.001 0.000 0.252 61 V C 1.689 177.784 176.094 0.001 0.000 1.068 61 V CA 2.312 64.610 62.300 -0.003 0.000 1.070 61 V CB -1.129 30.687 31.823 -0.011 0.000 0.664 61 V HN 0.915 nan 8.190 nan 0.000 0.461 62 D N -0.510 119.889 120.400 -0.001 0.000 2.328 62 D HA 0.000 4.641 4.640 0.001 0.000 0.221 62 D C 0.877 177.181 176.300 0.006 0.000 1.072 62 D CA 0.326 54.327 54.000 0.001 0.000 0.850 62 D CB 0.007 40.806 40.800 -0.003 0.000 0.922 62 D HN 0.463 nan 8.370 nan 0.000 0.516 63 D N 0.220 120.625 120.400 0.008 0.000 2.398 63 D HA 0.144 4.784 4.640 0.001 0.000 0.210 63 D C 0.259 176.573 176.300 0.024 0.000 1.094 63 D CA 0.123 54.129 54.000 0.010 0.000 0.839 63 D CB 1.251 42.051 40.800 -0.000 0.000 0.963 63 D HN 0.230 nan 8.370 nan 0.000 0.506 64 L N 0.463 121.706 121.223 0.033 0.000 2.388 64 L HA 0.533 4.874 4.340 0.001 0.000 0.264 64 L C -0.761 176.149 176.870 0.067 0.000 0.998 64 L CA -0.847 54.027 54.840 0.057 0.000 0.817 64 L CB 2.616 44.704 42.059 0.049 0.000 1.338 64 L HN -0.318 nan 8.230 nan 0.000 0.414 65 L N 1.983 123.270 121.223 0.105 0.000 2.354 65 L HA 0.685 5.025 4.340 0.001 0.000 0.269 65 L C -0.910 176.022 176.870 0.103 0.000 1.005 65 L CA -0.937 53.953 54.840 0.085 0.000 0.819 65 L CB 2.620 44.728 42.059 0.081 0.000 1.311 65 L HN 0.232 nan 8.230 nan 0.000 0.423 66 V N 2.788 122.743 119.914 0.068 0.000 2.350 66 V HA 0.451 4.572 4.120 0.001 0.000 0.285 66 V C -0.215 175.912 176.094 0.054 0.000 1.014 66 V CA -0.717 61.631 62.300 0.080 0.000 0.831 66 V CB 1.276 33.142 31.823 0.070 0.000 1.000 66 V HN 0.637 nan 8.190 nan 0.000 0.433 67 R N 5.073 125.604 120.500 0.052 0.000 2.229 67 R HA 0.675 5.015 4.340 0.001 0.000 0.328 67 R C -1.169 175.162 176.300 0.051 0.000 1.009 67 R CA -0.496 55.605 56.100 0.002 0.000 0.864 67 R CB 1.617 31.855 30.300 -0.102 0.000 1.085 67 R HN 0.497 nan 8.270 nan 0.000 0.453 68 I N -0.211 120.388 120.570 0.047 0.000 2.797 68 I HA 0.378 4.549 4.170 0.001 0.000 0.307 68 I C 1.160 177.315 176.117 0.064 0.000 1.033 68 I CA -0.316 61.034 61.300 0.083 0.000 1.071 68 I CB 1.862 39.914 38.000 0.087 0.000 1.255 68 I HN 0.810 nan 8.210 nan 0.000 0.445 69 G N 1.839 110.699 108.800 0.100 0.000 2.198 69 G HA2 -0.231 3.730 3.960 0.001 0.000 0.260 69 G HA3 -0.231 3.730 3.960 0.001 0.000 0.260 69 G C 0.179 175.108 174.900 0.049 0.000 1.025 69 G CA -0.032 45.124 45.100 0.094 0.000 0.769 69 G HN 0.544 nan 8.290 nan 0.000 0.507 70 K N -1.770 118.699 120.400 0.114 0.000 2.148 70 K HA 0.662 4.982 4.320 0.001 0.000 0.239 70 K C 0.603 177.396 176.600 0.321 0.000 1.018 70 K CA -0.465 55.881 56.287 0.099 0.000 0.923 70 K CB 1.231 33.693 32.500 -0.063 0.000 1.117 70 K HN 0.294 nan 8.250 nan 0.000 0.477 71 H N -1.472 117.696 119.070 0.163 0.000 3.881 71 H HA 0.107 4.663 4.556 0.001 0.000 0.256 71 H C -0.629 174.872 175.328 0.288 0.000 1.069 71 H CA 0.028 56.249 56.048 0.289 0.000 1.145 71 H CB 0.953 30.775 29.762 0.100 0.000 1.445 71 H HN 0.398 nan 8.280 nan 0.000 0.700 72 S N 0.850 116.599 115.700 0.083 0.000 2.433 72 S HA 0.243 4.713 4.470 0.001 0.000 0.310 72 S C 1.266 175.641 174.600 -0.376 0.000 1.097 72 S CA -0.635 57.536 58.200 -0.049 0.000 1.103 72 S CB 1.128 64.313 63.200 -0.026 0.000 0.992 72 S HN 0.523 nan 8.310 nan 0.000 0.469 73 R N 3.199 123.432 120.500 -0.445 0.000 2.097 73 R HA -0.104 4.237 4.340 0.001 0.000 0.236 73 R C 1.360 177.490 176.300 -0.283 0.000 1.135 73 R CA 2.314 58.056 56.100 -0.597 0.000 0.934 73 R CB -1.017 29.174 30.300 -0.182 0.000 0.846 73 R HN 0.625 nan 8.270 nan 0.000 0.431 74 T N 0.429 114.906 114.554 -0.129 0.000 3.148 74 T HA 0.058 4.409 4.350 0.001 0.000 0.253 74 T C 0.179 174.849 174.700 -0.051 0.000 1.134 74 T CA 0.119 62.191 62.100 -0.047 0.000 1.051 74 T CB -0.146 68.716 68.868 -0.010 0.000 0.959 74 T HN 0.185 nan 8.240 nan 0.000 0.525 75 R N -0.054 120.386 120.500 -0.099 0.000 2.698 75 R HA 0.331 4.672 4.340 0.001 0.000 0.275 75 R C -1.296 174.955 176.300 -0.081 0.000 1.001 75 R CA -0.688 55.373 56.100 -0.064 0.000 0.896 75 R CB 1.269 31.546 30.300 -0.039 0.000 1.218 75 R HN 0.158 nan 8.270 nan 0.000 0.462 76 Y N 2.355 122.566 120.300 -0.149 0.000 2.262 76 Y HA 0.253 4.803 4.550 0.001 0.000 0.368 76 Y C 0.891 176.722 175.900 -0.115 0.000 1.352 76 Y CA 0.311 58.320 58.100 -0.151 0.000 1.760 76 Y CB 0.795 39.172 38.460 -0.139 0.000 1.627 76 Y HN 0.752 nan 8.280 nan 0.000 0.606 77 R N -1.022 118.962 120.500 -0.859 0.000 2.773 77 R HA 0.142 4.482 4.340 0.001 0.000 0.196 77 R C 1.598 177.765 176.300 -0.222 0.000 0.938 77 R CA 0.010 55.844 56.100 -0.444 0.000 1.265 77 R CB 0.338 30.616 30.300 -0.037 0.000 1.668 77 R HN 0.439 nan 8.270 nan 0.000 0.583 78 K N 0.348 120.618 120.400 -0.217 0.000 2.166 78 K HA 0.047 4.367 4.320 0.001 0.000 0.201 78 K C 1.836 178.350 176.600 -0.143 0.000 1.052 78 K CA 1.527 57.731 56.287 -0.138 0.000 0.969 78 K CB 0.281 32.703 32.500 -0.130 0.000 0.761 78 K HN 0.221 nan 8.250 nan 0.000 0.459 79 V N -1.444 118.318 119.914 -0.254 0.000 3.212 79 V HA 0.182 4.302 4.120 0.001 0.000 0.244 79 V C 0.901 176.902 176.094 -0.156 0.000 1.151 79 V CA -0.069 62.070 62.300 -0.267 0.000 1.119 79 V CB -0.037 31.433 31.823 -0.588 0.000 0.838 79 V HN 0.067 nan 8.190 nan 0.000 0.470 80 E N 1.808 121.867 120.200 -0.234 0.000 2.316 80 E HA 0.268 4.618 4.350 0.001 0.000 0.275 80 E C -0.547 176.003 176.600 -0.085 0.000 1.029 80 E CA -0.305 55.986 56.400 -0.181 0.000 0.871 80 E CB 0.612 30.121 29.700 -0.319 0.000 1.022 80 E HN 0.285 nan 8.360 nan 0.000 0.418 81 K N 3.863 124.251 120.400 -0.019 0.000 2.281 81 K HA 0.558 4.879 4.320 0.001 0.000 0.242 81 K C -0.492 176.122 176.600 0.023 0.000 0.971 81 K CA -0.737 55.561 56.287 0.018 0.000 0.834 81 K CB 1.288 33.807 32.500 0.033 0.000 1.181 81 K HN 0.539 nan 8.250 nan 0.000 0.435 82 I N -0.284 120.304 120.570 0.030 0.000 3.174 82 I HA 0.397 4.567 4.170 0.001 0.000 0.313 82 I C -0.398 175.729 176.117 0.017 0.000 1.155 82 I CA -0.812 60.499 61.300 0.019 0.000 0.977 82 I CB 2.232 40.242 38.000 0.017 0.000 1.248 82 I HN 0.592 nan 8.210 nan 0.000 0.453 83 S N 2.266 117.974 115.700 0.013 0.000 2.597 83 S HA 0.637 5.108 4.470 0.001 0.000 0.274 83 S C -1.790 172.814 174.600 0.007 0.000 1.132 83 S CA -0.599 57.605 58.200 0.007 0.000 0.835 83 S CB 1.602 64.806 63.200 0.007 0.000 1.092 83 S HN 0.401 nan 8.310 nan 0.000 0.457 84 M N 2.500 122.098 119.600 -0.003 0.000 2.654 84 M HA 0.660 5.141 4.480 0.001 0.000 0.310 84 M C -0.705 175.587 176.300 -0.013 0.000 1.211 84 M CA -0.691 54.608 55.300 -0.002 0.000 0.947 84 M CB 1.280 33.876 32.600 -0.006 0.000 1.647 84 M HN 0.693 nan 8.290 nan 0.000 0.481 85 L N -0.026 121.191 121.223 -0.010 0.000 2.431 85 L HA 0.422 4.762 4.340 0.001 0.000 0.260 85 L C 0.365 177.213 176.870 -0.037 0.000 1.098 85 L CA -0.296 54.530 54.840 -0.024 0.000 0.800 85 L CB 0.710 42.771 42.059 0.003 0.000 1.210 85 L HN 0.743 nan 8.230 nan 0.000 0.465 86 D N -1.057 119.307 120.400 -0.060 0.000 2.725 86 D HA 0.158 4.798 4.640 0.001 0.000 0.269 86 D C -0.078 176.205 176.300 -0.027 0.000 1.018 86 D CA 0.587 54.554 54.000 -0.055 0.000 0.956 86 D CB 0.748 41.490 40.800 -0.096 0.000 1.141 86 D HN 0.328 nan 8.370 nan 0.000 0.478 87 K N -0.034 120.366 120.400 -0.000 0.000 2.512 87 K HA 0.524 4.844 4.320 0.001 0.000 0.263 87 K C -1.289 175.386 176.600 0.125 0.000 0.966 87 K CA -0.751 55.553 56.287 0.028 0.000 0.851 87 K CB 2.759 35.287 32.500 0.047 0.000 1.395 87 K HN -0.027 nan 8.250 nan 0.000 0.440 88 I N 1.835 122.401 120.570 -0.007 0.000 2.509 88 I HA 0.322 4.492 4.170 0.001 0.000 0.293 88 I C -1.308 174.777 176.117 -0.055 0.000 1.020 88 I CA -0.854 60.507 61.300 0.101 0.000 1.088 88 I CB 1.369 39.388 38.000 0.033 0.000 1.267 88 I HN 0.519 nan 8.210 nan 0.000 0.430 89 Y N 6.049 126.423 120.300 0.124 0.000 2.787 89 Y HA 0.439 4.989 4.550 0.001 0.000 0.352 89 Y C -0.012 175.914 175.900 0.042 0.000 1.027 89 Y CA -0.632 57.519 58.100 0.085 0.000 1.219 89 Y CB 0.561 39.077 38.460 0.094 0.000 1.110 89 Y HN 0.359 nan 8.280 nan 0.000 0.614 90 I N 1.441 122.078 120.570 0.111 0.000 3.079 90 I HA 0.036 4.207 4.170 0.001 0.000 0.295 90 I C 0.735 176.923 176.117 0.118 0.000 1.094 90 I CA -0.275 61.066 61.300 0.069 0.000 1.295 90 I CB 0.329 38.346 38.000 0.028 0.000 1.443 90 I HN 0.463 nan 8.210 nan 0.000 0.607 91 H N 5.323 124.419 119.070 0.043 0.000 2.548 91 H HA 0.212 4.769 4.556 0.001 0.000 0.331 91 H C -1.811 173.619 175.328 0.169 0.000 1.093 91 H CA -1.818 54.291 56.048 0.102 0.000 1.367 91 H CB 1.693 31.514 29.762 0.099 0.000 1.455 91 H HN 0.343 nan 8.280 nan 0.000 0.519 92 P HA -0.120 nan 4.420 nan 0.000 0.215 92 P C 0.681 178.105 177.300 0.205 0.000 1.157 92 P CA 0.961 64.070 63.100 0.015 0.000 0.863 92 P CB 0.457 32.086 31.700 -0.119 0.000 0.787 93 R N -0.952 119.776 120.500 0.380 0.000 2.752 93 R HA 0.122 4.463 4.340 0.001 0.000 0.279 93 R C 0.064 176.586 176.300 0.371 0.000 1.212 93 R CA -0.553 55.763 56.100 0.360 0.000 1.169 93 R CB -1.758 28.741 30.300 0.333 0.000 1.286 93 R HN 0.257 nan 8.270 nan 0.000 0.564 94 Y N 0.563 121.043 120.300 0.300 0.000 2.436 94 Y HA 0.222 4.772 4.550 0.001 0.000 0.343 94 Y C -0.163 175.824 175.900 0.145 0.000 1.008 94 Y CA -1.328 56.887 58.100 0.190 0.000 1.241 94 Y CB 0.304 38.910 38.460 0.244 0.000 1.153 94 Y HN -0.031 nan 8.280 nan 0.000 0.521 95 N N 8.425 126.967 118.700 -0.263 0.000 2.719 95 N HA -0.005 4.735 4.740 0.001 0.000 0.243 95 N C 0.024 175.196 175.510 -0.562 0.000 1.104 95 N CA -0.425 52.380 53.050 -0.408 0.000 0.981 95 N CB -0.035 38.320 38.487 -0.221 0.000 1.290 95 N HN 0.899 nan 8.380 nan 0.000 0.513 96 W N 3.905 124.745 121.300 -0.767 0.000 3.278 96 W HA 0.097 4.758 4.660 0.001 0.000 0.375 96 W C 0.905 177.296 176.519 -0.214 0.000 1.110 96 W CA -0.448 56.587 57.345 -0.516 0.000 1.814 96 W CB -0.977 28.261 29.460 -0.370 0.000 0.899 96 W HN 0.570 nan 8.180 nan 0.000 0.774 97 E N 3.059 123.122 120.200 -0.229 0.000 2.277 97 E HA -0.364 3.986 4.350 0.001 0.000 0.216 97 E C 0.769 177.320 176.600 -0.081 0.000 1.068 97 E CA 2.763 59.081 56.400 -0.136 0.000 0.866 97 E CB -0.166 29.446 29.700 -0.148 0.000 0.749 97 E HN 0.483 nan 8.360 nan 0.000 0.465 98 N N -1.431 117.222 118.700 -0.077 0.000 2.039 98 N HA 0.040 4.780 4.740 0.001 0.000 0.228 98 N C -0.158 175.352 175.510 -0.000 0.000 1.369 98 N CA 0.221 53.250 53.050 -0.035 0.000 0.806 98 N CB 0.178 38.644 38.487 -0.035 0.000 1.190 98 N HN 0.112 nan 8.380 nan 0.000 0.506 99 L N 1.149 122.377 121.223 0.007 0.000 3.634 99 L HA -0.203 4.138 4.340 0.001 0.000 0.423 99 L C -0.572 176.393 176.870 0.157 0.000 1.253 99 L CA 0.398 55.319 54.840 0.135 0.000 0.885 99 L CB -2.119 40.036 42.059 0.161 0.000 1.789 99 L HN 0.450 nan 8.230 nan 0.000 0.904 100 D N 0.610 121.050 120.400 0.066 0.000 2.350 100 D HA 0.435 5.076 4.640 0.001 0.000 0.249 100 D C 0.806 177.182 176.300 0.127 0.000 1.119 100 D CA 0.084 54.116 54.000 0.053 0.000 0.886 100 D CB 0.427 41.221 40.800 -0.009 0.000 1.195 100 D HN 0.232 nan 8.370 nan 0.000 0.437 101 R N 1.806 122.333 120.500 0.045 0.000 3.267 101 R HA -0.197 4.143 4.340 0.001 0.000 0.254 101 R C -1.014 175.353 176.300 0.112 0.000 0.993 101 R CA 0.466 56.529 56.100 -0.062 0.000 0.670 101 R CB -1.431 28.669 30.300 -0.334 0.000 1.125 101 R HN 0.441 nan 8.270 nan 0.000 0.434 102 D N 1.323 121.800 120.400 0.128 0.000 2.522 102 D HA 0.389 5.029 4.640 0.001 0.000 0.218 102 D C -0.361 175.922 176.300 -0.028 0.000 1.149 102 D CA -0.060 53.982 54.000 0.070 0.000 0.981 102 D CB 0.302 41.236 40.800 0.223 0.000 1.041 102 D HN 0.370 nan 8.370 nan 0.000 0.518 103 I N 1.226 121.745 120.570 -0.085 0.000 2.775 103 I HA 0.668 4.838 4.170 0.001 0.000 0.295 103 I C -1.951 174.149 176.117 -0.029 0.000 1.287 103 I CA -0.590 60.684 61.300 -0.042 0.000 1.029 103 I CB 1.713 39.704 38.000 -0.016 0.000 1.282 103 I HN 0.305 nan 8.210 nan 0.000 0.426 104 A N 7.387 130.201 122.820 -0.011 0.000 2.517 104 A HA 0.721 5.041 4.320 0.001 0.000 0.297 104 A C -2.015 175.622 177.584 0.088 0.000 1.050 104 A CA -0.473 51.586 52.037 0.036 0.000 0.694 104 A CB 1.590 20.586 19.000 -0.008 0.000 1.277 104 A HN 0.636 nan 8.150 nan 0.000 0.400 105 L N 1.407 122.732 121.223 0.171 0.000 2.334 105 L HA 0.663 5.003 4.340 0.001 0.000 0.275 105 L C -1.169 175.972 176.870 0.450 0.000 1.036 105 L CA -0.869 54.126 54.840 0.258 0.000 0.807 105 L CB 1.612 43.705 42.059 0.056 0.000 1.231 105 L HN 0.599 nan 8.230 nan 0.000 0.438 106 L N 3.121 124.627 121.223 0.470 0.000 2.441 106 L HA 0.364 4.704 4.340 0.001 0.000 0.270 106 L C -0.407 176.577 176.870 0.190 0.000 0.973 106 L CA -0.396 54.639 54.840 0.325 0.000 0.842 106 L CB 1.692 43.856 42.059 0.176 0.000 1.239 106 L HN 0.367 nan 8.230 nan 0.000 0.406 107 K N 3.806 124.133 120.400 -0.122 0.000 2.234 107 K HA 0.664 4.984 4.320 0.001 0.000 0.282 107 K C -0.844 175.549 176.600 -0.345 0.000 1.039 107 K CA -0.227 55.581 56.287 -0.798 0.000 0.928 107 K CB 0.702 32.546 32.500 -1.093 0.000 1.039 107 K HN 0.520 nan 8.250 nan 0.000 0.470 108 L N 4.870 125.901 121.223 -0.321 0.000 2.436 108 L HA 0.194 4.535 4.340 0.001 0.000 0.265 108 L C 1.506 178.280 176.870 -0.160 0.000 1.168 108 L CA -0.408 54.337 54.840 -0.160 0.000 0.815 108 L CB 0.845 42.840 42.059 -0.107 0.000 1.109 108 L HN 0.840 nan 8.230 nan 0.000 0.462 109 K N 1.784 122.128 120.400 -0.094 0.000 2.057 109 K HA -0.094 4.226 4.320 0.001 0.000 0.207 109 K C 0.281 176.836 176.600 -0.076 0.000 1.049 109 K CA 1.001 57.242 56.287 -0.076 0.000 0.931 109 K CB -0.135 32.338 32.500 -0.045 0.000 0.714 109 K HN 0.651 nan 8.250 nan 0.000 0.440 110 R N 1.064 121.525 120.500 -0.065 0.000 2.673 110 R HA 0.377 4.717 4.340 0.001 0.000 0.281 110 R C -2.985 173.285 176.300 -0.050 0.000 0.991 110 R CA -2.315 53.754 56.100 -0.051 0.000 0.896 110 R CB 1.152 31.435 30.300 -0.029 0.000 1.201 110 R HN -0.151 nan 8.270 nan 0.000 0.457 111 P HA -0.003 nan 4.420 nan 0.000 0.264 111 P C 0.212 177.511 177.300 -0.003 0.000 1.229 111 P CA 0.037 63.120 63.100 -0.028 0.000 0.780 111 P CB 0.544 32.233 31.700 -0.018 0.000 0.808 112 I N 2.075 122.649 120.570 0.007 0.000 3.045 112 I HA -0.067 4.104 4.170 0.001 0.000 0.288 112 I C 0.944 177.083 176.117 0.037 0.000 1.238 112 I CA 0.086 61.401 61.300 0.025 0.000 1.396 112 I CB 0.498 38.520 38.000 0.038 0.000 1.355 112 I HN 0.377 nan 8.210 nan 0.000 0.601 113 E N 6.494 126.718 120.200 0.040 0.000 2.105 113 E HA 0.167 4.517 4.350 0.001 0.000 0.285 113 E C -1.059 175.577 176.600 0.060 0.000 1.055 113 E CA -0.865 55.561 56.400 0.044 0.000 0.843 113 E CB 0.733 30.455 29.700 0.036 0.000 1.067 113 E HN 0.373 nan 8.360 nan 0.000 0.398 114 L N 3.609 124.874 121.223 0.070 0.000 2.499 114 L HA 0.031 4.372 4.340 0.001 0.000 0.273 114 L C 0.640 177.540 176.870 0.049 0.000 1.195 114 L CA 0.843 55.740 54.840 0.094 0.000 0.882 114 L CB 0.975 43.119 42.059 0.142 0.000 1.133 114 L HN 0.426 nan 8.230 nan 0.000 0.483 115 S N 0.709 116.429 115.700 0.032 0.000 2.921 115 S HA 0.351 4.822 4.470 0.001 0.000 0.315 115 S C 0.593 175.089 174.600 -0.175 0.000 1.087 115 S CA -0.523 57.660 58.200 -0.028 0.000 0.877 115 S CB 0.950 64.189 63.200 0.064 0.000 1.340 115 S HN 0.688 nan 8.310 nan 0.000 0.622 116 D N -0.330 119.829 120.400 -0.401 0.000 2.312 116 D HA 0.082 4.723 4.640 0.001 0.000 0.211 116 D C 0.178 175.958 176.300 -0.868 0.000 0.964 116 D CA 1.115 54.665 54.000 -0.749 0.000 0.877 116 D CB 0.030 40.116 40.800 -1.189 0.000 0.924 116 D HN 0.566 nan 8.370 nan 0.000 0.515 117 Y N -0.838 119.433 120.300 -0.048 0.000 2.641 117 Y HA 0.406 4.957 4.550 0.001 0.000 0.248 117 Y C 0.286 176.172 175.900 -0.024 0.000 1.170 117 Y CA -0.360 57.711 58.100 -0.049 0.000 1.201 117 Y CB 0.728 39.164 38.460 -0.040 0.000 1.232 117 Y HN -0.247 nan 8.280 nan 0.000 0.537 118 I N 0.769 121.392 120.570 0.087 0.000 2.468 118 I HA 0.424 4.594 4.170 0.001 0.000 0.285 118 I C -1.246 174.983 176.117 0.186 0.000 1.039 118 I CA -0.562 60.810 61.300 0.120 0.000 1.074 118 I CB 1.630 39.700 38.000 0.117 0.000 1.228 118 I HN 0.076 nan 8.210 nan 0.000 0.436 119 H N 6.400 125.505 119.070 0.058 0.000 3.140 119 H HA 0.398 4.954 4.556 0.001 0.000 0.336 119 H C -3.008 172.484 175.328 0.272 0.000 1.142 119 H CA -1.099 55.018 56.048 0.115 0.000 1.308 119 H CB 2.706 32.508 29.762 0.067 0.000 1.970 119 H HN 0.180 nan 8.280 nan 0.000 0.521 120 P HA 0.180 nan 4.420 nan 0.000 0.274 120 P C -0.933 176.409 177.300 0.071 0.000 1.246 120 P CA -0.402 62.699 63.100 0.001 0.000 0.795 120 P CB 1.001 32.635 31.700 -0.111 0.000 1.006 121 V N 1.204 121.084 119.914 -0.057 0.000 2.994 121 V HA 0.426 4.546 4.120 0.001 0.000 0.318 121 V C -0.714 175.222 176.094 -0.264 0.000 1.085 121 V CA -0.670 61.378 62.300 -0.419 0.000 0.998 121 V CB 1.666 32.857 31.823 -1.053 0.000 1.063 121 V HN 0.658 nan 8.190 nan 0.000 0.447 122 C N 4.338 123.483 119.300 -0.257 0.000 2.370 122 C HA 0.589 5.050 4.460 0.001 0.000 0.354 122 C C 0.036 174.930 174.990 -0.161 0.000 1.218 122 C CA -1.093 57.827 59.018 -0.162 0.000 2.154 122 C CB 0.166 27.838 27.740 -0.113 0.000 2.391 122 C HN 0.705 nan 8.230 nan 0.000 0.540 123 L N 2.969 124.119 121.223 -0.120 0.000 2.326 123 L HA 0.355 4.695 4.340 0.001 0.000 0.278 123 L C -1.728 175.087 176.870 -0.091 0.000 1.092 123 L CA -1.072 53.703 54.840 -0.108 0.000 0.810 123 L CB 0.018 42.019 42.059 -0.097 0.000 1.153 123 L HN 0.522 nan 8.230 nan 0.000 0.439 124 P HA 0.150 nan 4.420 nan 0.000 0.272 124 P C -1.473 175.793 177.300 -0.056 0.000 1.254 124 P CA -0.316 62.743 63.100 -0.069 0.000 0.795 124 P CB 0.402 32.062 31.700 -0.067 0.000 1.022 125 D N -2.869 117.503 120.400 -0.045 0.000 2.552 125 D HA 0.253 4.893 4.640 0.001 0.000 0.239 125 D C 0.592 176.874 176.300 -0.030 0.000 1.139 125 D CA -0.946 53.033 54.000 -0.036 0.000 0.914 125 D CB 1.066 41.847 40.800 -0.030 0.000 1.461 125 D HN -0.017 nan 8.370 nan 0.000 0.462 126 K N 0.031 120.417 120.400 -0.024 0.000 2.015 126 K HA -0.333 3.988 4.320 0.001 0.000 0.220 126 K C 1.988 178.581 176.600 -0.013 0.000 1.055 126 K CA 2.802 59.078 56.287 -0.019 0.000 0.951 126 K CB -0.523 31.969 32.500 -0.013 0.000 0.725 126 K HN 0.726 nan 8.250 nan 0.000 0.449 127 Q N 0.558 120.355 119.800 -0.006 0.000 2.045 127 Q HA -0.098 4.242 4.340 0.001 0.000 0.206 127 Q C 0.478 176.481 176.000 0.005 0.000 0.991 127 Q CA 1.528 57.333 55.803 0.005 0.000 0.851 127 Q CB -1.347 27.395 28.738 0.007 0.000 0.911 127 Q HN 0.045 nan 8.270 nan 0.000 0.418 128 T N 2.419 116.969 114.554 -0.007 0.000 2.738 128 T HA 0.119 4.469 4.350 0.001 0.000 0.277 128 T C 0.552 175.239 174.700 -0.022 0.000 0.981 128 T CA 0.658 62.751 62.100 -0.011 0.000 1.211 128 T CB 0.413 69.265 68.868 -0.027 0.000 0.932 128 T HN 0.382 nan 8.240 nan 0.000 0.522 129 L N 1.599 122.840 121.223 0.030 0.000 1.934 129 L HA -0.134 4.206 4.340 0.001 0.000 0.498 129 L C 0.743 177.607 176.870 -0.009 0.000 0.719 129 L CA 0.720 55.636 54.840 0.127 0.000 3.201 129 L CB -1.309 40.776 42.059 0.044 0.000 0.698 129 L HN 0.545 nan 8.230 nan 0.000 0.764 130 L N 3.663 124.721 121.223 -0.275 0.000 2.546 130 L HA 0.006 4.346 4.340 0.001 0.000 0.272 130 L C -0.109 176.395 176.870 -0.611 0.000 1.327 130 L CA 0.785 55.434 54.840 -0.318 0.000 1.199 130 L CB -0.557 41.372 42.059 -0.217 0.000 1.401 130 L HN 0.198 nan 8.230 nan 0.000 0.440 131 H N 1.716 120.630 119.070 -0.261 0.000 2.689 131 H HA 0.405 4.962 4.556 0.001 0.000 0.346 131 H C -0.018 175.046 175.328 -0.440 0.000 1.037 131 H CA -1.140 54.564 56.048 -0.574 0.000 1.234 131 H CB 1.609 30.605 29.762 -1.277 0.000 1.572 131 H HN 0.410 nan 8.280 nan 0.000 0.524 132 A N 1.542 124.282 122.820 -0.132 0.000 2.567 132 A HA 0.378 4.699 4.320 0.001 0.000 0.240 132 A C 1.457 179.000 177.584 -0.068 0.000 1.053 132 A CA 1.340 53.335 52.037 -0.069 0.000 0.755 132 A CB -0.486 18.484 19.000 -0.049 0.000 0.978 132 A HN 1.122 nan 8.150 nan 0.000 0.507 133 G N 1.731 110.548 108.800 0.029 0.000 2.397 133 G HA2 -0.183 3.778 3.960 0.001 0.000 0.211 133 G HA3 -0.183 3.778 3.960 0.001 0.000 0.211 133 G C 0.124 175.181 174.900 0.262 0.000 1.077 133 G CA -0.012 45.153 45.100 0.109 0.000 0.649 133 G HN 0.733 nan 8.290 nan 0.000 0.511 134 F N 2.989 122.969 119.950 0.050 0.000 2.572 134 F HA 0.489 5.016 4.527 0.001 0.000 0.370 134 F C 1.227 177.040 175.800 0.022 0.000 1.103 134 F CA -0.279 57.746 58.000 0.041 0.000 1.286 134 F CB 0.598 39.630 39.000 0.053 0.000 1.105 134 F HN 0.105 nan 8.300 nan 0.000 0.583 135 K N 1.111 121.615 120.400 0.173 0.000 2.106 135 K HA 0.754 5.074 4.320 0.001 0.000 0.246 135 K C 0.210 176.848 176.600 0.064 0.000 0.987 135 K CA -0.733 55.609 56.287 0.092 0.000 0.904 135 K CB 1.715 34.248 32.500 0.054 0.000 1.071 135 K HN 0.804 nan 8.250 nan 0.000 0.453 136 G N 0.521 109.348 108.800 0.046 0.000 2.690 136 G HA2 0.420 4.380 3.960 0.001 0.000 0.293 136 G HA3 0.420 4.380 3.960 0.001 0.000 0.293 136 G C -1.685 173.232 174.900 0.027 0.000 1.399 136 G CA -0.707 44.411 45.100 0.030 0.000 0.890 136 G HN 0.544 nan 8.290 nan 0.000 0.485 137 R N 0.185 120.702 120.500 0.028 0.000 2.604 137 R HA 0.772 5.113 4.340 0.001 0.000 0.287 137 R C -1.374 174.945 176.300 0.032 0.000 0.970 137 R CA -0.472 55.648 56.100 0.034 0.000 0.946 137 R CB 1.964 32.296 30.300 0.052 0.000 1.127 137 R HN 0.315 nan 8.270 nan 0.000 0.473 138 V N 2.200 122.126 119.914 0.020 0.000 2.864 138 V HA 0.568 4.688 4.120 0.001 0.000 0.314 138 V C -0.526 175.557 176.094 -0.018 0.000 1.073 138 V CA -0.528 61.777 62.300 0.009 0.000 0.956 138 V CB 2.324 34.149 31.823 0.004 0.000 1.023 138 V HN 1.091 nan 8.190 nan 0.000 0.435 139 T N -0.301 114.225 114.554 -0.045 0.000 2.868 139 T HA 0.943 5.293 4.350 0.001 0.000 0.306 139 T C -0.314 174.260 174.700 -0.211 0.000 1.224 139 T CA -0.349 61.667 62.100 -0.140 0.000 1.012 139 T CB 2.032 70.817 68.868 -0.139 0.000 1.221 139 T HN 1.675 nan 8.240 nan 0.000 0.499 140 G N -0.534 108.025 108.800 -0.402 0.000 2.347 140 G HA2 0.331 4.292 3.960 0.001 0.000 0.303 140 G HA3 0.331 4.292 3.960 0.001 0.000 0.303 140 G C -1.156 173.473 174.900 -0.452 0.000 1.481 140 G CA -0.875 43.973 45.100 -0.419 0.000 0.914 140 G HN 0.700 nan 8.290 nan 0.000 0.638 141 W N 1.216 122.524 121.300 0.013 0.000 3.325 141 W HA 0.368 5.028 4.660 0.001 0.000 0.370 141 W C 1.282 177.809 176.519 0.013 0.000 1.169 141 W CA -0.110 57.238 57.345 0.005 0.000 1.874 141 W CB 0.522 29.990 29.460 0.014 0.000 1.076 141 W HN 0.867 nan 8.180 nan 0.000 0.684 142 G N 1.419 110.310 108.800 0.151 0.000 2.744 142 G HA2 -0.078 3.882 3.960 0.001 0.000 0.257 142 G HA3 -0.078 3.882 3.960 0.001 0.000 0.257 142 G C 0.049 175.000 174.900 0.084 0.000 1.244 142 G CA -0.463 44.703 45.100 0.110 0.000 0.916 142 G HN 0.141 nan 8.290 nan 0.000 0.564 143 N N -0.807 117.932 118.700 0.065 0.000 2.412 143 N HA 0.062 4.802 4.740 0.001 0.000 0.254 143 N C 1.427 176.961 175.510 0.039 0.000 1.232 143 N CA -0.075 53.005 53.050 0.051 0.000 0.880 143 N CB 0.983 39.495 38.487 0.041 0.000 1.076 143 N HN 0.442 nan 8.380 nan 0.000 0.458 144 R N 1.349 121.872 120.500 0.037 0.000 2.280 144 R HA 0.100 4.441 4.340 0.001 0.000 0.207 144 R C 0.435 176.749 176.300 0.024 0.000 1.043 144 R CA 0.849 56.966 56.100 0.029 0.000 1.006 144 R CB 0.193 30.512 30.300 0.030 0.000 0.885 144 R HN 0.489 nan 8.270 nan 0.000 0.467 145 R N -0.182 120.332 120.500 0.025 0.000 2.692 145 R HA 0.145 4.485 4.340 0.001 0.000 0.269 145 R C -1.065 175.247 176.300 0.021 0.000 1.030 145 R CA -0.578 55.535 56.100 0.021 0.000 0.882 145 R CB 1.950 32.261 30.300 0.019 0.000 1.250 145 R HN -0.014 nan 8.270 nan 0.000 0.465 146 E N 0.000 120.211 120.200 0.018 0.000 2.725 146 E HA 0.000 4.350 4.350 0.001 0.000 0.291 146 E CA 0.000 56.411 56.400 0.018 0.000 0.976 146 E CB 0.000 29.709 29.700 0.015 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440