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 1nuk_1_A DATA FIRST_RESID 28 DATA SEQUENCE EETLMDSTTA TAELGWMVHP PSGWEEVSGY DXXXNTIRTY QVcNVFESSQ DATA SEQUENCE NNWLRTKFIR RRGAHRIHVE MKFSVRDcSS IPSVPGScKE TFNLYYYEAD DATA SEQUENCE FDLATKTFPN WMENPWVKVD TIAADESFSQ VDXXXXVMKI NTEVRSFGPV DATA SEQUENCE SRNGFYLAFQ DYGGcMSLIA VRVFYR 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.624 176.600 0.041 0.000 1.382 28 E CA 0.000 56.309 56.400 -0.152 0.000 0.976 28 E CB 0.000 29.559 29.700 -0.234 0.000 0.812 29 E N 1.079 121.342 120.200 0.104 0.000 2.301 29 E HA 0.377 4.728 4.350 0.001 0.000 0.275 29 E C 0.331 177.058 176.600 0.212 0.000 1.030 29 E CA 0.135 56.655 56.400 0.200 0.000 0.852 29 E CB 1.445 31.224 29.700 0.132 0.000 1.060 29 E HN 0.725 nan 8.360 nan 0.000 0.401 30 T N -0.004 114.697 114.554 0.245 0.000 3.026 30 T HA 0.182 4.532 4.350 0.001 0.000 0.245 30 T C 0.617 175.393 174.700 0.126 0.000 1.004 30 T CA -0.264 61.939 62.100 0.172 0.000 1.069 30 T CB 0.419 69.394 68.868 0.180 0.000 1.005 30 T HN 0.259 nan 8.240 nan 0.000 0.472 31 L N 3.952 125.286 121.223 0.185 0.000 2.362 31 L HA 0.467 4.808 4.340 0.001 0.000 0.275 31 L C -0.117 176.876 176.870 0.204 0.000 0.998 31 L CA -1.323 53.632 54.840 0.191 0.000 0.820 31 L CB 1.881 44.089 42.059 0.247 0.000 1.270 31 L HN 0.388 nan 8.230 nan 0.000 0.415 32 M N 4.082 123.785 119.600 0.171 0.000 2.129 32 M HA -0.197 4.284 4.480 0.001 0.000 0.548 32 M C 0.200 176.578 176.300 0.131 0.000 1.200 32 M CA 1.097 56.479 55.300 0.136 0.000 0.569 32 M CB -0.190 32.484 32.600 0.123 0.000 1.920 32 M HN 0.758 nan 8.290 nan 0.000 0.586 33 D N 3.305 123.760 120.400 0.092 0.000 2.133 33 D HA -0.138 4.502 4.640 0.001 0.000 0.195 33 D C 1.456 177.800 176.300 0.072 0.000 0.997 33 D CA 1.955 55.998 54.000 0.071 0.000 0.840 33 D CB 0.104 40.925 40.800 0.035 0.000 0.947 33 D HN 0.838 nan 8.370 nan 0.000 0.452 34 S N -2.175 113.561 115.700 0.059 0.000 7.096 34 S HA -0.109 4.362 4.470 0.001 0.000 0.057 34 S C 1.369 175.977 174.600 0.013 0.000 1.415 34 S CA 0.589 58.814 58.200 0.041 0.000 1.148 34 S CB -0.796 62.423 63.200 0.032 0.000 1.386 34 S HN 0.139 nan 8.310 nan 0.000 0.540 35 T N 2.401 116.960 114.554 0.007 0.000 2.881 35 T HA -0.028 4.323 4.350 0.001 0.000 0.270 35 T C 1.536 176.235 174.700 -0.001 0.000 1.068 35 T CA 1.977 64.074 62.100 -0.006 0.000 1.131 35 T CB -0.965 67.900 68.868 -0.004 0.000 0.871 35 T HN 0.652 nan 8.240 nan 0.000 0.479 36 T N 2.052 116.615 114.554 0.016 0.000 3.003 36 T HA -0.067 4.284 4.350 0.001 0.000 0.270 36 T C 2.159 176.872 174.700 0.022 0.000 1.153 36 T CA 0.738 62.853 62.100 0.026 0.000 1.089 36 T CB -0.533 68.363 68.868 0.046 0.000 0.838 36 T HN 0.523 nan 8.240 nan 0.000 0.562 37 A N 1.304 124.123 122.820 -0.001 0.000 2.178 37 A HA 0.058 4.378 4.320 0.001 0.000 0.218 37 A C 1.620 179.191 177.584 -0.021 0.000 1.157 37 A CA 1.287 53.309 52.037 -0.027 0.000 0.689 37 A CB -1.143 17.802 19.000 -0.093 0.000 0.787 37 A HN 0.527 nan 8.150 nan 0.000 0.465 38 T N -0.323 114.224 114.554 -0.011 0.000 3.078 38 T HA 0.024 4.375 4.350 0.001 0.000 0.442 38 T C 0.379 175.072 174.700 -0.011 0.000 0.774 38 T CA 1.007 63.104 62.100 -0.006 0.000 2.261 38 T CB -2.584 66.290 68.868 0.010 0.000 1.629 38 T HN 2.451 nan 8.240 nan 0.000 0.552 39 A N 2.304 125.106 122.820 -0.029 0.000 2.423 39 A HA 0.209 4.530 4.320 0.001 0.000 0.682 39 A C 0.261 177.827 177.584 -0.031 0.000 0.145 39 A CA 1.000 53.018 52.037 -0.031 0.000 0.058 39 A CB -0.949 18.042 19.000 -0.015 0.000 3.950 39 A HN 1.778 nan 8.150 nan 0.000 0.545 40 E N 0.322 120.491 120.200 -0.052 0.000 5.940 40 E HA -0.203 4.148 4.350 0.001 0.000 0.304 40 E C 0.748 177.321 176.600 -0.046 0.000 1.429 40 E CA 0.990 57.364 56.400 -0.043 0.000 1.225 40 E CB -0.769 28.933 29.700 0.002 0.000 0.904 40 E HN 0.955 nan 8.360 nan 0.000 0.317 41 L N 1.679 122.829 121.223 -0.122 0.000 2.141 41 L HA -0.095 4.246 4.340 0.001 0.000 0.209 41 L C 1.409 178.277 176.870 -0.004 0.000 1.094 41 L CA 1.297 56.016 54.840 -0.202 0.000 0.763 41 L CB -0.119 41.615 42.059 -0.543 0.000 0.908 41 L HN 0.901 nan 8.230 nan 0.000 0.437 42 G N -0.346 108.529 108.800 0.125 0.000 2.415 42 G HA2 -0.255 3.706 3.960 0.001 0.000 0.283 42 G HA3 -0.255 3.706 3.960 0.001 0.000 0.283 42 G C -0.885 174.339 174.900 0.539 0.000 1.014 42 G CA -0.314 44.950 45.100 0.273 0.000 1.323 42 G HN 0.174 nan 8.290 nan 0.000 0.502 43 W N 1.955 123.389 121.300 0.224 0.000 2.600 43 W HA 0.681 5.342 4.660 0.001 0.000 0.325 43 W C 0.211 176.783 176.519 0.089 0.000 1.034 43 W CA -2.456 54.959 57.345 0.116 0.000 1.226 43 W CB 1.372 30.778 29.460 -0.089 0.000 1.379 43 W HN 0.395 nan 8.180 nan 0.000 0.466 44 M N 4.246 124.008 119.600 0.269 0.000 2.427 44 M HA 0.179 4.660 4.480 0.001 0.000 0.345 44 M C -0.903 175.490 176.300 0.156 0.000 1.653 44 M CA 0.390 55.824 55.300 0.223 0.000 1.138 44 M CB -0.293 32.470 32.600 0.272 0.000 1.995 44 M HN 0.082 nan 8.290 nan 0.000 0.459 45 V N 6.561 126.548 119.914 0.123 0.000 2.644 45 V HA 0.193 4.314 4.120 0.001 0.000 0.295 45 V C 0.818 176.870 176.094 -0.069 0.000 1.053 45 V CA -0.514 61.830 62.300 0.072 0.000 0.987 45 V CB 1.077 32.989 31.823 0.150 0.000 1.006 45 V HN 0.950 nan 8.190 nan 0.000 0.472 46 H N 5.745 124.597 119.070 -0.362 0.000 2.298 46 H HA 0.210 4.767 4.556 0.001 0.000 0.318 46 H C -1.819 173.302 175.328 -0.345 0.000 1.064 46 H CA 0.547 56.150 56.048 -0.741 0.000 1.415 46 H CB -0.463 28.524 29.762 -1.292 0.000 1.453 46 H HN 0.493 nan 8.280 nan 0.000 0.546 47 P HA 0.129 nan 4.420 nan 0.000 0.287 47 P C -2.417 174.788 177.300 -0.160 0.000 1.294 47 P CA -1.350 61.497 63.100 -0.421 0.000 0.776 47 P CB 1.734 33.254 31.700 -0.299 0.000 0.889 48 P HA -0.153 nan 4.420 nan 0.000 0.218 48 P C 1.393 178.695 177.300 0.005 0.000 1.146 48 P CA 1.580 64.669 63.100 -0.017 0.000 0.820 48 P CB -0.167 31.522 31.700 -0.017 0.000 0.778 49 S N -1.297 114.384 115.700 -0.032 0.000 2.547 49 S HA 0.016 4.487 4.470 0.001 0.000 0.235 49 S C 1.578 176.162 174.600 -0.027 0.000 0.980 49 S CA 0.923 59.108 58.200 -0.025 0.000 0.941 49 S CB -0.868 62.307 63.200 -0.042 0.000 0.763 49 S HN 0.300 nan 8.310 nan 0.000 0.532 50 G N 0.643 109.437 108.800 -0.010 0.000 3.287 50 G HA2 0.289 4.250 3.960 0.001 0.000 0.172 50 G HA3 0.289 4.250 3.960 0.001 0.000 0.172 50 G C -0.120 174.776 174.900 -0.007 0.000 1.922 50 G CA -0.653 44.418 45.100 -0.049 0.000 0.952 50 G HN 0.414 nan 8.290 nan 0.000 0.520 51 W N 1.435 122.761 121.300 0.043 0.000 1.979 51 W HA 0.441 5.101 4.660 0.001 0.000 0.359 51 W C 0.627 177.245 176.519 0.164 0.000 1.354 51 W CA 0.332 57.744 57.345 0.111 0.000 1.359 51 W CB 0.139 29.674 29.460 0.124 0.000 1.248 51 W HN 0.567 nan 8.180 nan 0.000 0.641 52 E N -0.906 119.604 120.200 0.517 0.000 2.400 52 E HA 0.171 4.522 4.350 0.001 0.000 0.285 52 E C -1.592 175.097 176.600 0.149 0.000 1.005 52 E CA -1.014 55.572 56.400 0.310 0.000 0.816 52 E CB 0.935 30.727 29.700 0.154 0.000 1.220 52 E HN 0.432 nan 8.360 nan 0.000 0.426 53 E N 1.474 121.619 120.200 -0.092 0.000 2.299 53 E HA 0.254 4.604 4.350 0.001 0.000 0.272 53 E C -0.801 175.660 176.600 -0.231 0.000 1.043 53 E CA -0.191 55.931 56.400 -0.463 0.000 0.895 53 E CB 1.484 30.918 29.700 -0.443 0.000 1.011 53 E HN 0.231 nan 8.360 nan 0.000 0.432 54 V N 3.428 123.203 119.914 -0.233 0.000 2.409 54 V HA 0.068 4.189 4.120 0.001 0.000 0.291 54 V C 0.154 176.167 176.094 -0.134 0.000 1.020 54 V CA -0.827 61.398 62.300 -0.125 0.000 0.848 54 V CB 1.690 33.474 31.823 -0.065 0.000 0.990 54 V HN 0.726 nan 8.190 nan 0.000 0.430 55 S N 3.052 118.692 115.700 -0.100 0.000 2.670 55 S HA 0.155 4.626 4.470 0.001 0.000 0.328 55 S C 0.868 175.428 174.600 -0.066 0.000 1.179 55 S CA 0.051 58.199 58.200 -0.088 0.000 1.194 55 S CB 0.138 63.299 63.200 -0.065 0.000 1.359 55 S HN 1.064 nan 8.310 nan 0.000 0.555 56 G N 2.251 111.008 108.800 -0.072 0.000 3.541 56 G HA2 0.414 4.375 3.960 0.001 0.000 0.253 56 G HA3 0.414 4.375 3.960 0.001 0.000 0.253 56 G C 0.254 175.130 174.900 -0.041 0.000 1.017 56 G CA -0.454 44.617 45.100 -0.048 0.000 1.832 56 G HN 1.027 nan 8.290 nan 0.000 0.649 57 Y N 0.908 121.185 120.300 -0.038 0.000 2.650 57 Y HA 0.443 4.994 4.550 0.001 0.000 0.342 57 Y C 0.142 176.028 175.900 -0.022 0.000 1.110 57 Y CA -0.751 57.330 58.100 -0.031 0.000 1.438 57 Y CB -0.264 38.179 38.460 -0.028 0.000 1.181 57 Y HN 0.514 nan 8.280 nan 0.000 0.526 63 T N 1.517 116.059 114.554 -0.019 0.000 2.799 63 T HA 0.553 4.904 4.350 0.001 0.000 0.296 63 T C -0.010 174.668 174.700 -0.036 0.000 0.947 63 T CA 0.199 62.283 62.100 -0.027 0.000 1.141 63 T CB -1.146 67.707 68.868 -0.025 0.000 0.891 63 T HN 0.496 nan 8.240 nan 0.000 0.533 64 I N 0.662 121.204 120.570 -0.047 0.000 2.913 64 I HA 0.596 4.767 4.170 0.001 0.000 0.302 64 I C -0.496 175.559 176.117 -0.103 0.000 1.246 64 I CA -1.595 59.666 61.300 -0.066 0.000 1.010 64 I CB 1.930 39.899 38.000 -0.052 0.000 1.259 64 I HN 0.139 nan 8.210 nan 0.000 0.434 65 R N 2.438 122.850 120.500 -0.148 0.000 2.297 65 R HA 0.631 4.972 4.340 0.001 0.000 0.308 65 R C -0.169 175.965 176.300 -0.276 0.000 1.029 65 R CA -0.242 55.715 56.100 -0.238 0.000 0.929 65 R CB 1.675 31.799 30.300 -0.293 0.000 1.046 65 R HN 0.970 nan 8.270 nan 0.000 0.461 66 T N -1.096 113.268 114.554 -0.317 0.000 2.742 66 T HA 0.675 5.026 4.350 0.001 0.000 0.282 66 T C -0.908 173.545 174.700 -0.413 0.000 1.025 66 T CA -0.634 61.324 62.100 -0.237 0.000 1.020 66 T CB 1.317 70.134 68.868 -0.085 0.000 1.317 66 T HN 0.395 nan 8.240 nan 0.000 0.538 67 Y N 0.194 120.486 120.300 -0.013 0.000 2.553 67 Y HA 0.619 5.170 4.550 0.001 0.000 0.347 67 Y C -0.454 175.608 175.900 0.270 0.000 1.019 67 Y CA -0.691 57.480 58.100 0.120 0.000 1.032 67 Y CB 2.492 40.998 38.460 0.076 0.000 1.284 67 Y HN 0.961 nan 8.280 nan 0.000 0.466 68 Q N 0.599 120.704 119.800 0.508 0.000 2.426 68 Q HA 0.821 5.162 4.340 0.001 0.000 0.278 68 Q C -2.238 173.796 176.000 0.057 0.000 1.007 68 Q CA -1.184 54.792 55.803 0.288 0.000 0.850 68 Q CB 2.600 31.418 28.738 0.134 0.000 1.427 68 Q HN 0.382 nan 8.270 nan 0.000 0.391 69 V N -0.699 119.063 119.914 -0.252 0.000 3.007 69 V HA 0.717 4.837 4.120 0.001 0.000 0.311 69 V C -0.505 175.446 176.094 -0.238 0.000 1.120 69 V CA -0.713 61.352 62.300 -0.392 0.000 0.980 69 V CB 1.849 33.175 31.823 -0.830 0.000 1.033 69 V HN 1.120 nan 8.190 nan 0.000 0.429 70 c N 2.193 120.695 118.600 -0.164 0.000 3.861 70 c HA 0.295 4.866 4.570 0.001 0.000 0.356 70 c C 0.368 174.412 174.090 -0.077 0.000 2.866 70 c CA -0.423 55.848 56.329 -0.097 0.000 1.551 70 c CB -1.312 41.172 42.510 -0.043 0.000 2.907 70 c HN 0.913 nan 8.230 nan 0.000 0.387 71 N N 1.773 120.412 118.700 -0.101 0.000 3.105 71 N HA 0.158 4.898 4.740 0.001 0.000 0.309 71 N C 0.376 175.839 175.510 -0.078 0.000 1.291 71 N CA 0.433 53.444 53.050 -0.063 0.000 1.153 71 N CB 0.216 38.663 38.487 -0.068 0.000 1.447 71 N HN 0.584 nan 8.380 nan 0.000 0.555 72 V N -0.106 119.728 119.914 -0.134 0.000 3.133 72 V HA 0.175 4.295 4.120 0.001 0.000 0.305 72 V C 0.811 176.758 176.094 -0.245 0.000 1.084 72 V CA -0.418 61.697 62.300 -0.309 0.000 1.089 72 V CB -0.123 31.379 31.823 -0.536 0.000 1.073 72 V HN 0.435 nan 8.190 nan 0.000 0.477 73 F N -0.600 119.344 119.950 -0.009 0.000 2.844 73 F HA -0.147 4.381 4.527 0.001 0.000 0.288 73 F C 0.434 176.228 175.800 -0.010 0.000 0.732 73 F CA 0.713 58.708 58.000 -0.008 0.000 1.378 73 F CB -1.851 37.144 39.000 -0.008 0.000 1.597 73 F HN 0.693 nan 8.300 nan 0.000 0.376 74 E N -0.396 119.854 120.200 0.083 0.000 2.317 74 E HA 0.400 4.751 4.350 0.001 0.000 0.270 74 E C -0.272 176.341 176.600 0.021 0.000 0.899 74 E CA -0.491 55.941 56.400 0.053 0.000 0.814 74 E CB 1.934 31.655 29.700 0.035 0.000 1.296 74 E HN 0.073 nan 8.360 nan 0.000 0.404 75 S N 1.726 117.442 115.700 0.027 0.000 2.572 75 S HA -0.002 4.469 4.470 0.001 0.000 0.267 75 S C 0.058 174.667 174.600 0.015 0.000 1.361 75 S CA 0.247 58.458 58.200 0.018 0.000 1.009 75 S CB 0.274 63.487 63.200 0.022 0.000 0.888 75 S HN 0.583 nan 8.310 nan 0.000 0.553 76 S N 2.340 118.050 115.700 0.016 0.000 3.339 76 S HA -0.125 4.345 4.470 0.001 0.000 0.320 76 S C -0.545 174.077 174.600 0.038 0.000 0.870 76 S CA 0.491 58.708 58.200 0.028 0.000 1.365 76 S CB -1.038 62.179 63.200 0.029 0.000 1.157 76 S HN 0.644 nan 8.310 nan 0.000 0.516 77 Q N 1.809 121.639 119.800 0.049 0.000 2.282 77 Q HA 0.462 4.803 4.340 0.001 0.000 0.260 77 Q C 0.178 176.249 176.000 0.118 0.000 0.964 77 Q CA -0.385 55.451 55.803 0.056 0.000 0.880 77 Q CB 1.507 30.258 28.738 0.022 0.000 1.286 77 Q HN 0.645 nan 8.270 nan 0.000 0.445 78 N N 3.069 121.839 118.700 0.118 0.000 2.685 78 N HA 0.149 4.890 4.740 0.001 0.000 0.252 78 N C -1.521 174.114 175.510 0.208 0.000 1.261 78 N CA -0.085 53.084 53.050 0.198 0.000 0.768 78 N CB 0.635 39.278 38.487 0.259 0.000 1.304 78 N HN 0.478 nan 8.380 nan 0.000 0.536 79 N N 2.163 120.918 118.700 0.093 0.000 2.417 79 N HA 0.279 5.020 4.740 0.001 0.000 0.274 79 N C -0.867 174.813 175.510 0.283 0.000 0.987 79 N CA -0.115 53.011 53.050 0.126 0.000 0.912 79 N CB 1.253 39.660 38.487 -0.134 0.000 1.177 79 N HN 0.330 nan 8.380 nan 0.000 0.490 80 W N 1.458 122.864 121.300 0.177 0.000 2.576 80 W HA 0.618 5.279 4.660 0.001 0.000 0.360 80 W C -0.240 176.302 176.519 0.037 0.000 1.109 80 W CA -0.666 56.741 57.345 0.104 0.000 1.237 80 W CB 0.871 30.239 29.460 -0.155 0.000 1.369 80 W HN 0.209 nan 8.180 nan 0.000 0.609 81 L N 2.397 123.654 121.223 0.056 0.000 2.562 81 L HA 0.485 4.826 4.340 0.001 0.000 0.266 81 L C -1.116 175.692 176.870 -0.102 0.000 0.949 81 L CA -1.053 53.645 54.840 -0.237 0.000 0.879 81 L CB 1.503 43.014 42.059 -0.915 0.000 1.278 81 L HN 0.490 nan 8.230 nan 0.000 0.404 82 R N 2.795 123.290 120.500 -0.008 0.000 2.437 82 R HA 0.716 5.057 4.340 0.001 0.000 0.310 82 R C 0.010 176.135 176.300 -0.292 0.000 0.955 82 R CA 0.111 56.201 56.100 -0.016 0.000 0.851 82 R CB 1.250 31.701 30.300 0.251 0.000 1.161 82 R HN 0.861 nan 8.270 nan 0.000 0.446 83 T N 0.803 115.063 114.554 -0.490 0.000 2.652 83 T HA 0.155 4.505 4.350 0.001 0.000 0.345 83 T C 0.345 174.938 174.700 -0.179 0.000 1.051 83 T CA -0.246 61.328 62.100 -0.876 0.000 1.021 83 T CB 0.497 69.050 68.868 -0.526 0.000 1.141 83 T HN 0.494 nan 8.240 nan 0.000 0.518 84 K N -0.851 119.538 120.400 -0.018 0.000 2.399 84 K HA 0.436 4.757 4.320 0.001 0.000 0.247 84 K C -0.413 176.261 176.600 0.124 0.000 1.036 84 K CA -0.753 55.660 56.287 0.211 0.000 0.977 84 K CB 0.363 33.020 32.500 0.261 0.000 1.272 84 K HN 0.506 nan 8.250 nan 0.000 0.501 85 F N 2.050 121.918 119.950 -0.136 0.000 2.504 85 F HA 0.204 4.732 4.527 0.001 0.000 0.369 85 F C -0.201 175.349 175.800 -0.416 0.000 1.082 85 F CA -0.338 57.328 58.000 -0.558 0.000 1.216 85 F CB 0.103 38.869 39.000 -0.390 0.000 1.108 85 F HN 0.201 nan 8.300 nan 0.000 0.554 86 I N 7.183 127.142 120.570 -1.018 0.000 2.307 86 I HA 0.252 4.422 4.170 0.001 0.000 0.289 86 I C -0.186 175.157 176.117 -1.289 0.000 1.021 86 I CA -1.071 59.647 61.300 -0.970 0.000 1.224 86 I CB 0.795 38.205 38.000 -0.982 0.000 1.376 86 I HN 0.409 nan 8.210 nan 0.000 0.470 87 R N 5.050 125.047 120.500 -0.837 0.000 2.507 87 R HA -0.008 4.333 4.340 0.001 0.000 0.341 87 R C 1.429 177.443 176.300 -0.478 0.000 0.960 87 R CA 0.094 55.812 56.100 -0.637 0.000 1.032 87 R CB -0.375 29.756 30.300 -0.282 0.000 0.933 87 R HN 0.456 nan 8.270 nan 0.000 0.418 88 R N 2.492 122.706 120.500 -0.476 0.000 2.226 88 R HA -0.196 4.145 4.340 0.001 0.000 0.246 88 R C -0.229 175.946 176.300 -0.208 0.000 1.161 88 R CA 0.920 56.876 56.100 -0.241 0.000 0.997 88 R CB -0.028 30.194 30.300 -0.130 0.000 0.870 88 R HN 0.575 nan 8.270 nan 0.000 0.465 89 R N 0.090 120.492 120.500 -0.163 0.000 2.884 89 R HA -0.232 4.109 4.340 0.001 0.000 0.251 89 R C 0.774 176.988 176.300 -0.144 0.000 0.870 89 R CA 0.379 56.422 56.100 -0.096 0.000 0.647 89 R CB -1.814 28.478 30.300 -0.013 0.000 1.415 89 R HN 0.757 nan 8.270 nan 0.000 0.513 90 G N 0.731 109.469 108.800 -0.104 0.000 2.583 90 G HA2 -0.073 3.888 3.960 0.001 0.000 0.292 90 G HA3 -0.073 3.888 3.960 0.001 0.000 0.292 90 G C 0.141 174.907 174.900 -0.224 0.000 1.203 90 G CA 0.580 45.637 45.100 -0.072 0.000 0.987 90 G HN 2.005 nan 8.290 nan 0.000 0.554 91 A N -2.993 119.664 122.820 -0.273 0.000 2.435 91 A HA 0.082 4.403 4.320 0.001 0.000 0.686 91 A C 0.337 177.811 177.584 -0.182 0.000 0.139 91 A CA 1.977 53.726 52.037 -0.481 0.000 0.030 91 A CB -1.093 17.136 19.000 -1.285 0.000 3.973 91 A HN 2.337 nan 8.150 nan 0.000 0.548 92 H N 0.468 119.428 119.070 -0.184 0.000 3.205 92 H HA 0.311 4.868 4.556 0.001 0.000 0.252 92 H C 1.033 176.242 175.328 -0.198 0.000 1.015 92 H CA 1.026 56.986 56.048 -0.147 0.000 1.192 92 H CB 0.647 30.358 29.762 -0.084 0.000 1.474 92 H HN 0.657 nan 8.280 nan 0.000 0.484 93 R N 1.315 121.728 120.500 -0.145 0.000 2.513 93 R HA 0.285 4.625 4.340 0.001 0.000 0.283 93 R C -1.229 174.756 176.300 -0.526 0.000 1.535 93 R CA -0.554 55.341 56.100 -0.342 0.000 1.315 93 R CB -0.111 30.041 30.300 -0.247 0.000 1.163 93 R HN -0.013 nan 8.270 nan 0.000 0.573 94 I N 2.379 122.488 120.570 -0.769 0.000 2.836 94 I HA 0.112 4.283 4.170 0.001 0.000 0.285 94 I C 0.106 175.561 176.117 -1.104 0.000 1.174 94 I CA 0.083 60.912 61.300 -0.786 0.000 1.405 94 I CB 0.501 38.006 38.000 -0.825 0.000 1.385 94 I HN 0.437 nan 8.210 nan 0.000 0.594 95 H N 2.962 121.542 119.070 -0.815 0.000 2.589 95 H HA 0.558 5.115 4.556 0.001 0.000 0.335 95 H C -0.995 173.973 175.328 -0.600 0.000 1.019 95 H CA -0.675 54.883 56.048 -0.818 0.000 1.213 95 H CB 1.515 30.513 29.762 -1.272 0.000 1.472 95 H HN 0.258 nan 8.280 nan 0.000 0.508 96 V N 3.374 123.211 119.914 -0.128 0.000 2.370 96 V HA 0.155 4.276 4.120 0.001 0.000 0.279 96 V C 0.108 176.355 176.094 0.254 0.000 1.029 96 V CA -0.468 61.911 62.300 0.133 0.000 0.870 96 V CB 1.203 33.172 31.823 0.243 0.000 0.984 96 V HN 0.778 nan 8.190 nan 0.000 0.451 97 E N 6.884 127.304 120.200 0.367 0.000 2.151 97 E HA 0.707 5.058 4.350 0.001 0.000 0.275 97 E C -0.771 176.035 176.600 0.342 0.000 0.936 97 E CA -0.693 55.931 56.400 0.374 0.000 0.777 97 E CB 1.288 31.237 29.700 0.414 0.000 1.108 97 E HN 0.751 nan 8.360 nan 0.000 0.401 98 M N 2.405 122.215 119.600 0.351 0.000 2.501 98 M HA 0.566 5.046 4.480 0.001 0.000 0.293 98 M C -1.453 175.105 176.300 0.430 0.000 1.192 98 M CA -1.038 54.486 55.300 0.374 0.000 0.886 98 M CB 2.445 35.296 32.600 0.419 0.000 1.710 98 M HN 0.131 nan 8.290 nan 0.000 0.457 99 K N 2.676 123.294 120.400 0.364 0.000 2.316 99 K HA 0.893 5.213 4.320 0.001 0.000 0.251 99 K C -1.529 175.301 176.600 0.383 0.000 0.934 99 K CA -0.585 55.858 56.287 0.260 0.000 0.802 99 K CB 2.493 35.068 32.500 0.125 0.000 1.171 99 K HN 0.805 nan 8.250 nan 0.000 0.426 100 F N -2.430 117.597 119.950 0.128 0.000 2.704 100 F HA 0.285 4.812 4.527 0.001 0.000 0.312 100 F C -0.980 174.915 175.800 0.158 0.000 1.108 100 F CA -1.021 57.059 58.000 0.134 0.000 1.005 100 F CB 0.974 40.082 39.000 0.179 0.000 1.277 100 F HN 0.391 nan 8.300 nan 0.000 0.445 101 S N 1.691 117.516 115.700 0.209 0.000 2.541 101 S HA 0.827 5.298 4.470 0.001 0.000 0.283 101 S C -1.297 173.463 174.600 0.267 0.000 1.196 101 S CA -0.371 57.921 58.200 0.154 0.000 1.062 101 S CB 1.365 64.634 63.200 0.115 0.000 1.009 101 S HN 0.826 nan 8.310 nan 0.000 0.502 102 V N 6.359 126.416 119.914 0.239 0.000 2.439 102 V HA 0.407 4.528 4.120 0.001 0.000 0.277 102 V C 0.199 176.391 176.094 0.162 0.000 1.008 102 V CA -0.786 61.666 62.300 0.252 0.000 0.846 102 V CB 1.191 33.224 31.823 0.350 0.000 1.031 102 V HN 0.872 nan 8.190 nan 0.000 0.441 103 R N 2.548 123.117 120.500 0.114 0.000 2.446 103 R HA 0.089 4.430 4.340 0.001 0.000 0.314 103 R C -0.425 175.915 176.300 0.067 0.000 1.003 103 R CA -0.146 55.999 56.100 0.075 0.000 1.018 103 R CB 0.297 30.628 30.300 0.051 0.000 0.945 103 R HN 0.678 nan 8.270 nan 0.000 0.419 104 D N 2.378 122.817 120.400 0.065 0.000 2.488 104 D HA -0.066 4.575 4.640 0.001 0.000 0.238 104 D C 1.082 177.399 176.300 0.029 0.000 1.138 104 D CA 0.055 54.087 54.000 0.054 0.000 0.873 104 D CB 0.652 41.484 40.800 0.053 0.000 1.183 104 D HN 0.465 nan 8.370 nan 0.000 0.458 105 c N 1.070 119.681 118.600 0.018 0.000 2.410 105 c HA -0.136 4.435 4.570 0.001 0.000 0.281 105 c C 2.704 176.793 174.090 -0.002 0.000 1.318 105 c CA 0.861 57.184 56.329 -0.010 0.000 1.776 105 c CB -0.699 41.798 42.510 -0.022 0.000 1.942 105 c HN 0.743 nan 8.230 nan 0.000 0.508 106 S N 0.807 116.515 115.700 0.012 0.000 2.489 106 S HA -0.089 4.382 4.470 0.001 0.000 0.228 106 S C 2.056 176.669 174.600 0.021 0.000 0.995 106 S CA 1.430 59.639 58.200 0.016 0.000 0.934 106 S CB -0.263 62.948 63.200 0.018 0.000 0.771 106 S HN 0.798 nan 8.310 nan 0.000 0.522 107 S N 0.907 116.620 115.700 0.023 0.000 2.406 107 S HA 0.160 4.631 4.470 0.001 0.000 0.228 107 S C 0.695 175.314 174.600 0.032 0.000 1.020 107 S CA -0.000 58.214 58.200 0.024 0.000 0.965 107 S CB -0.711 62.503 63.200 0.023 0.000 0.798 107 S HN 0.521 nan 8.310 nan 0.000 0.488 108 I N 3.390 123.979 120.570 0.033 0.000 2.517 108 I HA 0.171 4.342 4.170 0.001 0.000 0.285 108 I C -1.245 174.924 176.117 0.087 0.000 1.106 108 I CA -1.968 59.366 61.300 0.056 0.000 1.402 108 I CB 0.546 38.561 38.000 0.024 0.000 1.399 108 I HN 0.083 nan 8.210 nan 0.000 0.535 109 P HA -0.226 nan 4.420 nan 0.000 0.208 109 P C 0.654 178.036 177.300 0.138 0.000 0.999 109 P CA 1.404 64.568 63.100 0.107 0.000 0.988 109 P CB 0.140 31.898 31.700 0.097 0.000 0.745 110 S N -1.134 114.711 115.700 0.242 0.000 2.506 110 S HA 0.198 4.669 4.470 0.001 0.000 0.245 110 S C 0.063 174.898 174.600 0.391 0.000 1.088 110 S CA -0.490 57.863 58.200 0.256 0.000 1.099 110 S CB -1.006 62.289 63.200 0.157 0.000 0.805 110 S HN 0.055 nan 8.310 nan 0.000 0.461 111 V N 1.713 121.749 119.914 0.205 0.000 2.975 111 V HA 0.118 4.239 4.120 0.001 0.000 0.300 111 V C -1.656 174.432 176.094 -0.010 0.000 1.186 111 V CA -1.219 61.030 62.300 -0.085 0.000 1.311 111 V CB -0.608 31.139 31.823 -0.127 0.000 0.917 111 V HN 0.213 nan 8.190 nan 0.000 0.512 112 P HA 0.320 nan 4.420 nan 0.000 0.282 112 P C 0.994 178.268 177.300 -0.044 0.000 1.287 112 P CA 0.069 63.158 63.100 -0.017 0.000 0.792 112 P CB 1.145 32.828 31.700 -0.028 0.000 1.163 113 G N 0.009 108.795 108.800 -0.023 0.000 2.422 113 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 113 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 113 G C 1.571 176.440 174.900 -0.053 0.000 1.140 113 G CA 1.006 46.087 45.100 -0.031 0.000 0.775 113 G HN 0.610 nan 8.290 nan 0.000 0.545 114 S N -0.618 115.047 115.700 -0.059 0.000 2.440 114 S HA -0.141 4.329 4.470 0.001 0.000 0.238 114 S C 1.460 176.002 174.600 -0.097 0.000 1.010 114 S CA 0.494 58.649 58.200 -0.075 0.000 0.972 114 S CB -1.067 62.096 63.200 -0.062 0.000 0.774 114 S HN 0.320 nan 8.310 nan 0.000 0.501 115 c N 3.336 121.872 118.600 -0.107 0.000 2.519 115 c HA 0.319 4.890 4.570 0.001 0.000 0.402 115 c C 0.488 174.533 174.090 -0.074 0.000 1.475 115 c CA -0.206 56.058 56.329 -0.108 0.000 1.504 115 c CB -1.661 40.772 42.510 -0.129 0.000 2.454 115 c HN 0.502 nan 8.230 nan 0.000 0.615 116 K N 3.500 123.869 120.400 -0.051 0.000 2.166 116 K HA 0.445 4.766 4.320 0.001 0.000 0.245 116 K C 0.628 177.263 176.600 0.058 0.000 0.967 116 K CA -0.273 56.002 56.287 -0.020 0.000 0.863 116 K CB 0.977 33.435 32.500 -0.070 0.000 1.107 116 K HN 0.750 nan 8.250 nan 0.000 0.436 117 E N -0.290 119.963 120.200 0.088 0.000 2.945 117 E HA 0.089 4.439 4.350 0.001 0.000 0.196 117 E C -0.979 175.711 176.600 0.149 0.000 0.965 117 E CA -0.427 56.045 56.400 0.120 0.000 1.270 117 E CB 0.659 30.415 29.700 0.092 0.000 1.045 117 E HN 0.566 nan 8.360 nan 0.000 0.474 118 T N -0.309 114.343 114.554 0.163 0.000 2.887 118 T HA 0.692 5.043 4.350 0.001 0.000 0.288 118 T C -0.395 174.388 174.700 0.139 0.000 1.021 118 T CA -0.836 61.304 62.100 0.066 0.000 1.000 118 T CB 1.229 70.123 68.868 0.043 0.000 1.034 118 T HN 0.239 nan 8.240 nan 0.000 0.467 119 F N -0.377 119.555 119.950 -0.029 0.000 2.577 119 F HA 0.834 5.362 4.527 0.001 0.000 0.318 119 F C -0.820 174.843 175.800 -0.228 0.000 1.065 119 F CA -1.584 56.313 58.000 -0.173 0.000 0.929 119 F CB 0.920 39.864 39.000 -0.093 0.000 1.237 119 F HN 0.453 nan 8.300 nan 0.000 0.468 120 N N 1.284 119.927 118.700 -0.096 0.000 2.473 120 N HA 0.593 5.334 4.740 0.001 0.000 0.291 120 N C -1.696 173.617 175.510 -0.327 0.000 1.083 120 N CA -0.558 52.303 53.050 -0.315 0.000 0.951 120 N CB 1.681 39.885 38.487 -0.473 0.000 1.164 120 N HN 0.770 nan 8.380 nan 0.000 0.480 121 L N 2.828 123.758 121.223 -0.489 0.000 2.341 121 L HA 0.581 4.922 4.340 0.001 0.000 0.278 121 L C -1.724 174.763 176.870 -0.638 0.000 1.005 121 L CA -0.412 54.154 54.840 -0.457 0.000 0.818 121 L CB 0.570 42.520 42.059 -0.183 0.000 1.259 121 L HN 0.515 nan 8.230 nan 0.000 0.418 122 Y N 3.690 123.858 120.300 -0.219 0.000 2.605 122 Y HA 0.629 5.179 4.550 0.001 0.000 0.343 122 Y C -0.785 175.183 175.900 0.112 0.000 1.036 122 Y CA -0.573 57.522 58.100 -0.008 0.000 1.065 122 Y CB 1.799 40.315 38.460 0.095 0.000 1.288 122 Y HN 0.613 nan 8.280 nan 0.000 0.481 123 Y N -0.413 120.006 120.300 0.199 0.000 2.634 123 Y HA 0.798 5.348 4.550 0.001 0.000 0.340 123 Y C -2.148 173.791 175.900 0.065 0.000 1.058 123 Y CA -2.165 55.909 58.100 -0.044 0.000 1.081 123 Y CB 2.061 39.977 38.460 -0.906 0.000 1.295 123 Y HN 0.577 nan 8.280 nan 0.000 0.487 124 Y N 1.121 121.293 120.300 -0.213 0.000 2.333 124 Y HA 0.338 4.889 4.550 0.001 0.000 0.319 124 Y C -1.877 173.962 175.900 -0.100 0.000 1.200 124 Y CA -1.006 56.757 58.100 -0.562 0.000 1.084 124 Y CB 1.423 39.018 38.460 -1.441 0.000 1.268 124 Y HN 0.820 nan 8.280 nan 0.000 0.422 125 E N 4.966 124.766 120.200 -0.667 0.000 2.242 125 E HA 0.883 5.234 4.350 0.001 0.000 0.275 125 E C -1.038 175.253 176.600 -0.515 0.000 1.002 125 E CA -1.187 55.008 56.400 -0.341 0.000 0.841 125 E CB 2.239 31.891 29.700 -0.080 0.000 1.109 125 E HN 0.721 nan 8.360 nan 0.000 0.394 126 A N 2.038 124.785 122.820 -0.121 0.000 2.589 126 A HA 0.249 4.569 4.320 0.001 0.000 0.296 126 A C -0.354 177.316 177.584 0.144 0.000 1.062 126 A CA -0.753 51.278 52.037 -0.011 0.000 0.686 126 A CB 1.454 20.485 19.000 0.052 0.000 1.282 126 A HN 0.650 nan 8.150 nan 0.000 0.404 127 D N 0.136 120.622 120.400 0.143 0.000 2.149 127 D HA 0.082 4.722 4.640 0.001 0.000 0.201 127 D C 0.499 176.962 176.300 0.273 0.000 0.972 127 D CA 2.252 56.373 54.000 0.202 0.000 0.835 127 D CB 0.024 40.917 40.800 0.155 0.000 0.966 127 D HN 0.544 nan 8.370 nan 0.000 0.476 128 F N -0.951 118.940 119.950 -0.100 0.000 2.691 128 F HA 0.369 4.897 4.527 0.001 0.000 0.334 128 F C 0.824 176.234 175.800 -0.650 0.000 1.107 128 F CA -1.153 56.663 58.000 -0.305 0.000 0.991 128 F CB 0.728 39.636 39.000 -0.153 0.000 1.400 128 F HN -0.394 nan 8.300 nan 0.000 0.503 129 D N 0.588 120.157 120.400 -1.385 0.000 2.240 129 D HA -0.211 4.430 4.640 0.001 0.000 0.204 129 D C 1.888 177.539 176.300 -1.082 0.000 1.018 129 D CA 4.297 57.571 54.000 -1.210 0.000 0.887 129 D CB -0.178 40.280 40.800 -0.570 0.000 1.087 129 D HN 0.845 nan 8.370 nan 0.000 0.464 130 L N -2.776 117.694 121.223 -1.255 0.000 5.218 130 L HA -0.265 4.076 4.340 0.001 0.000 0.447 130 L C 0.447 177.211 176.870 -0.177 0.000 1.040 130 L CA 1.674 56.160 54.840 -0.590 0.000 1.035 130 L CB -2.700 39.059 42.059 -0.501 0.000 1.762 130 L HN 0.059 nan 8.230 nan 0.000 0.756 131 A N -0.357 122.358 122.820 -0.174 0.000 2.498 131 A HA 0.618 4.938 4.320 0.001 0.000 0.239 131 A C 0.694 178.231 177.584 -0.078 0.000 1.068 131 A CA 1.137 53.050 52.037 -0.206 0.000 0.766 131 A CB 0.026 18.724 19.000 -0.502 0.000 1.003 131 A HN 0.506 nan 8.150 nan 0.000 0.497 132 T N 0.953 115.485 114.554 -0.037 0.000 2.868 132 T HA 0.307 4.658 4.350 0.001 0.000 0.306 132 T C 0.910 175.651 174.700 0.068 0.000 1.224 132 T CA -0.700 61.420 62.100 0.034 0.000 1.012 132 T CB 1.701 70.606 68.868 0.062 0.000 1.221 132 T HN 0.667 nan 8.240 nan 0.000 0.499 133 K N 0.375 120.851 120.400 0.127 0.000 2.228 133 K HA -0.146 4.175 4.320 0.001 0.000 0.205 133 K C 1.875 178.645 176.600 0.284 0.000 1.045 133 K CA 2.151 58.569 56.287 0.217 0.000 0.931 133 K CB -0.082 32.515 32.500 0.162 0.000 0.727 133 K HN 0.708 nan 8.250 nan 0.000 0.458 134 T N -2.445 112.209 114.554 0.167 0.000 2.978 134 T HA 0.071 4.422 4.350 0.001 0.000 0.248 134 T C 1.252 175.955 174.700 0.005 0.000 1.018 134 T CA -0.440 61.742 62.100 0.137 0.000 1.026 134 T CB -0.235 68.696 68.868 0.106 0.000 1.032 134 T HN -0.015 nan 8.240 nan 0.000 0.485 135 F N 4.302 124.135 119.950 -0.195 0.000 2.066 135 F HA 0.139 4.666 4.527 0.001 0.000 0.308 135 F C -1.916 173.565 175.800 -0.531 0.000 1.437 135 F CA -0.153 57.656 58.000 -0.317 0.000 1.218 135 F CB -1.464 37.370 39.000 -0.277 0.000 0.905 135 F HN -0.018 nan 8.300 nan 0.000 0.560 136 P HA -0.128 nan 4.420 nan 0.000 0.243 136 P C -1.014 175.505 177.300 -1.302 0.000 1.107 136 P CA 0.494 62.501 63.100 -1.821 0.000 0.848 136 P CB -0.552 30.123 31.700 -1.708 0.000 0.771 137 N N 2.112 120.201 118.700 -1.017 0.000 2.357 137 N HA -0.086 4.654 4.740 0.001 0.000 0.257 137 N C -0.045 175.009 175.510 -0.760 0.000 1.250 137 N CA 0.262 52.885 53.050 -0.712 0.000 0.862 137 N CB 0.079 38.312 38.487 -0.423 0.000 1.066 137 N HN 0.397 nan 8.380 nan 0.000 0.468 138 W N 2.987 123.826 121.300 -0.767 0.000 2.423 138 W HA 0.215 4.876 4.660 0.001 0.000 0.447 138 W C -0.100 175.748 176.519 -1.118 0.000 0.711 138 W CA -0.294 56.220 57.345 -1.385 0.000 2.283 138 W CB -0.624 27.851 29.460 -1.642 0.000 0.914 138 W HN 0.246 nan 8.180 nan 0.000 0.641 139 M N -0.739 118.541 119.600 -0.534 0.000 2.658 139 M HA 0.136 4.617 4.480 0.001 0.000 0.295 139 M C 1.211 177.421 176.300 -0.151 0.000 1.248 139 M CA -0.704 54.470 55.300 -0.210 0.000 0.843 139 M CB 1.884 34.412 32.600 -0.120 0.000 1.749 139 M HN 0.021 nan 8.290 nan 0.000 0.464 140 E N 0.619 120.778 120.200 -0.069 0.000 2.515 140 E HA -0.157 4.193 4.350 0.001 0.000 0.201 140 E C 0.738 177.340 176.600 0.003 0.000 1.071 140 E CA 0.535 56.897 56.400 -0.063 0.000 0.880 140 E CB 0.177 29.926 29.700 0.081 0.000 0.828 140 E HN 0.625 nan 8.360 nan 0.000 0.540 141 N N 0.892 119.572 118.700 -0.034 0.000 2.143 141 N HA -0.052 4.689 4.740 0.001 0.000 0.190 141 N C -0.866 174.592 175.510 -0.087 0.000 1.058 141 N CA 1.156 54.177 53.050 -0.049 0.000 0.860 141 N CB -0.719 37.730 38.487 -0.064 0.000 1.044 141 N HN 0.131 nan 8.380 nan 0.000 0.445 142 P HA -0.128 nan 4.420 nan 0.000 0.217 142 P C -0.204 176.933 177.300 -0.271 0.000 1.148 142 P CA 1.143 64.083 63.100 -0.266 0.000 0.828 142 P CB -0.345 31.022 31.700 -0.555 0.000 0.783 143 W N 1.296 122.435 121.300 -0.267 0.000 2.345 143 W HA 0.311 4.972 4.660 0.001 0.000 0.308 143 W C 0.317 176.744 176.519 -0.153 0.000 1.273 143 W CA -0.474 56.746 57.345 -0.209 0.000 1.243 143 W CB 0.576 29.861 29.460 -0.291 0.000 1.260 143 W HN -0.265 nan 8.180 nan 0.000 0.509 144 V N 4.882 124.744 119.914 -0.087 0.000 2.406 144 V HA 0.331 4.452 4.120 0.001 0.000 0.272 144 V C 0.132 176.296 176.094 0.116 0.000 1.043 144 V CA -1.259 60.980 62.300 -0.101 0.000 0.915 144 V CB 0.968 32.572 31.823 -0.366 0.000 0.988 144 V HN 0.513 nan 8.190 nan 0.000 0.466 145 K N 5.137 125.698 120.400 0.267 0.000 2.336 145 K HA 0.266 4.587 4.320 0.001 0.000 0.290 145 K C 0.653 177.280 176.600 0.046 0.000 1.067 145 K CA -0.185 56.216 56.287 0.190 0.000 0.962 145 K CB 1.136 33.737 32.500 0.169 0.000 1.008 145 K HN 0.769 nan 8.250 nan 0.000 0.467 146 V N 3.129 123.039 119.914 -0.006 0.000 2.216 146 V HA -0.144 3.977 4.120 0.001 0.000 0.242 146 V C 0.688 176.763 176.094 -0.032 0.000 1.042 146 V CA 1.640 63.958 62.300 0.031 0.000 0.991 146 V CB -0.367 31.484 31.823 0.045 0.000 0.633 146 V HN 0.960 nan 8.190 nan 0.000 0.449 147 D N -3.225 117.106 120.400 -0.114 0.000 2.648 147 D HA 0.258 4.898 4.640 0.001 0.000 0.244 147 D C -0.962 175.224 176.300 -0.191 0.000 1.244 147 D CA -0.360 53.572 54.000 -0.114 0.000 0.772 147 D CB 1.727 42.489 40.800 -0.063 0.000 1.379 147 D HN 0.102 nan 8.370 nan 0.000 0.428 148 T N 1.845 116.302 114.554 -0.161 0.000 2.780 148 T HA 0.509 4.860 4.350 0.001 0.000 0.294 148 T C 0.078 174.625 174.700 -0.253 0.000 0.949 148 T CA -0.187 61.796 62.100 -0.196 0.000 1.074 148 T CB 0.134 68.948 68.868 -0.090 0.000 0.910 148 T HN 0.163 nan 8.240 nan 0.000 0.501 149 I N 3.044 123.320 120.570 -0.490 0.000 2.354 149 I HA 0.638 4.809 4.170 0.001 0.000 0.292 149 I C 0.223 176.060 176.117 -0.466 0.000 0.989 149 I CA -0.822 60.128 61.300 -0.583 0.000 1.188 149 I CB 1.428 38.829 38.000 -0.998 0.000 1.342 149 I HN 0.608 nan 8.210 nan 0.000 0.457 150 A N 4.662 127.397 122.820 -0.142 0.000 2.413 150 A HA 0.870 5.191 4.320 0.001 0.000 0.307 150 A C -0.314 177.358 177.584 0.146 0.000 1.087 150 A CA -0.713 51.333 52.037 0.014 0.000 0.750 150 A CB 1.490 20.489 19.000 -0.001 0.000 1.296 150 A HN 0.782 nan 8.150 nan 0.000 0.423 151 A N 1.519 124.447 122.820 0.180 0.000 2.488 151 A HA 0.429 4.750 4.320 0.001 0.000 0.249 151 A C 0.356 177.902 177.584 -0.062 0.000 1.083 151 A CA 0.395 52.466 52.037 0.057 0.000 0.768 151 A CB -0.047 18.994 19.000 0.068 0.000 1.017 151 A HN 0.828 nan 8.150 nan 0.000 0.496 152 D N 2.896 123.192 120.400 -0.174 0.000 2.722 152 D HA -0.001 4.640 4.640 0.001 0.000 0.239 152 D C 0.642 176.753 176.300 -0.315 0.000 1.249 152 D CA 0.512 54.399 54.000 -0.187 0.000 0.830 152 D CB -0.051 40.678 40.800 -0.119 0.000 1.025 152 D HN 0.857 nan 8.370 nan 0.000 0.486 153 E N -0.484 119.420 120.200 -0.495 0.000 3.680 153 E HA -0.246 4.105 4.350 0.001 0.000 0.309 153 E C -0.932 175.271 176.600 -0.662 0.000 0.793 153 E CA 1.147 57.235 56.400 -0.521 0.000 1.083 153 E CB -2.203 27.418 29.700 -0.131 0.000 1.548 153 E HN 0.203 nan 8.360 nan 0.000 0.456 154 S N 1.165 116.453 115.700 -0.687 0.000 2.426 154 S HA 0.555 5.026 4.470 0.001 0.000 0.236 154 S C -0.329 174.042 174.600 -0.383 0.000 1.368 154 S CA -0.674 57.308 58.200 -0.363 0.000 1.154 154 S CB -0.061 63.032 63.200 -0.179 0.000 1.037 154 S HN 0.273 nan 8.310 nan 0.000 0.481 155 F N 0.974 120.903 119.950 -0.035 0.000 2.364 155 F HA 0.808 5.336 4.527 0.001 0.000 0.316 155 F C 1.021 176.800 175.800 -0.035 0.000 1.133 155 F CA -1.111 56.861 58.000 -0.047 0.000 1.051 155 F CB 0.431 39.406 39.000 -0.042 0.000 1.342 155 F HN 0.365 nan 8.300 nan 0.000 0.507 156 S N -0.908 114.908 115.700 0.193 0.000 2.547 156 S HA 0.387 4.857 4.470 0.001 0.000 0.270 156 S C -1.439 173.200 174.600 0.065 0.000 1.150 156 S CA -0.964 57.291 58.200 0.093 0.000 0.850 156 S CB 1.268 64.498 63.200 0.050 0.000 1.118 156 S HN 0.481 nan 8.310 nan 0.000 0.461 157 Q N 1.096 120.917 119.800 0.035 0.000 2.249 157 Q HA 0.740 5.081 4.340 0.001 0.000 0.226 157 Q C -0.583 175.426 176.000 0.015 0.000 0.983 157 Q CA -0.648 55.165 55.803 0.016 0.000 0.930 157 Q CB 1.419 30.159 28.738 0.003 0.000 1.193 157 Q HN 0.630 nan 8.270 nan 0.000 0.508 158 V N 0.424 120.343 119.914 0.009 0.000 3.108 158 V HA 0.312 4.433 4.120 0.001 0.000 0.287 158 V C -1.810 174.286 176.094 0.003 0.000 1.436 158 V CA -0.352 61.952 62.300 0.008 0.000 1.001 158 V CB 2.216 34.047 31.823 0.012 0.000 1.141 158 V HN 0.902 nan 8.190 nan 0.000 0.443 165 M N 0.044 119.643 119.600 -0.002 0.000 2.227 165 M HA 0.643 5.124 4.480 0.001 0.000 0.316 165 M C 0.303 176.604 176.300 0.002 0.000 1.144 165 M CA -0.606 54.692 55.300 -0.003 0.000 1.121 165 M CB 0.732 33.338 32.600 0.011 0.000 1.440 165 M HN 0.564 nan 8.290 nan 0.000 0.473 166 K N 1.057 121.454 120.400 -0.005 0.000 2.218 166 K HA 0.525 4.845 4.320 0.001 0.000 0.276 166 K C -1.224 175.422 176.600 0.077 0.000 1.022 166 K CA -0.568 55.734 56.287 0.025 0.000 0.946 166 K CB 1.050 33.516 32.500 -0.056 0.000 1.000 166 K HN 0.596 nan 8.250 nan 0.000 0.468 167 I N 2.347 122.972 120.570 0.092 0.000 2.569 167 I HA 0.257 4.428 4.170 0.001 0.000 0.296 167 I C -0.820 175.268 176.117 -0.048 0.000 1.028 167 I CA -1.086 60.225 61.300 0.018 0.000 1.082 167 I CB 1.835 39.839 38.000 0.007 0.000 1.264 167 I HN 0.819 nan 8.210 nan 0.000 0.429 168 N N 2.349 120.892 118.700 -0.262 0.000 2.361 168 N HA 0.651 5.392 4.740 0.001 0.000 0.302 168 N C -0.976 174.315 175.510 -0.365 0.000 1.074 168 N CA -0.309 52.480 53.050 -0.435 0.000 0.850 168 N CB 1.806 39.790 38.487 -0.839 0.000 1.228 168 N HN 0.478 nan 8.380 nan 0.000 0.491 169 T N 0.625 115.081 114.554 -0.164 0.000 2.908 169 T HA 0.622 4.972 4.350 0.001 0.000 0.290 169 T C -1.064 173.695 174.700 0.098 0.000 1.034 169 T CA -0.540 61.573 62.100 0.021 0.000 1.010 169 T CB 1.779 70.667 68.868 0.034 0.000 1.068 169 T HN 0.472 nan 8.240 nan 0.000 0.481 170 E N 0.855 121.197 120.200 0.237 0.000 2.451 170 E HA 0.495 4.845 4.350 0.001 0.000 0.295 170 E C -2.014 174.737 176.600 0.251 0.000 0.966 170 E CA -0.529 56.015 56.400 0.240 0.000 0.808 170 E CB 1.284 31.200 29.700 0.360 0.000 1.242 170 E HN 0.409 nan 8.360 nan 0.000 0.412 171 V N 4.459 124.486 119.914 0.189 0.000 2.495 171 V HA 0.733 4.853 4.120 0.001 0.000 0.298 171 V C -0.163 176.011 176.094 0.134 0.000 1.031 171 V CA -0.937 61.479 62.300 0.194 0.000 0.871 171 V CB 1.481 33.435 31.823 0.219 0.000 0.988 171 V HN 0.545 nan 8.190 nan 0.000 0.432 172 R N 2.284 122.853 120.500 0.115 0.000 2.892 172 R HA 0.870 5.211 4.340 0.001 0.000 0.265 172 R C -0.491 175.781 176.300 -0.047 0.000 1.025 172 R CA -0.672 55.459 56.100 0.053 0.000 0.982 172 R CB 2.193 32.539 30.300 0.078 0.000 1.185 172 R HN 0.930 nan 8.270 nan 0.000 0.484 173 S N 0.096 115.711 115.700 -0.141 0.000 2.536 173 S HA 0.718 5.189 4.470 0.001 0.000 0.271 173 S C -0.886 173.494 174.600 -0.366 0.000 1.134 173 S CA -0.963 56.957 58.200 -0.468 0.000 0.897 173 S CB 1.021 63.833 63.200 -0.647 0.000 1.094 173 S HN 0.390 nan 8.310 nan 0.000 0.473 174 F N 0.689 120.382 119.950 -0.427 0.000 2.522 174 F HA 0.934 5.462 4.527 0.001 0.000 0.324 174 F C 0.993 176.544 175.800 -0.414 0.000 1.077 174 F CA -0.746 57.002 58.000 -0.419 0.000 0.944 174 F CB 0.340 38.948 39.000 -0.653 0.000 1.175 174 F HN 0.853 nan 8.300 nan 0.000 0.468 175 G N 1.310 110.032 108.800 -0.130 0.000 2.572 175 G HA2 0.154 4.114 3.960 0.001 0.000 0.144 175 G HA3 0.154 4.114 3.960 0.001 0.000 0.144 175 G C -1.507 173.326 174.900 -0.111 0.000 1.747 175 G CA -0.147 44.883 45.100 -0.117 0.000 1.007 175 G HN 0.545 nan 8.290 nan 0.000 0.452 176 P HA -0.207 nan 4.420 nan 0.000 0.227 176 P C 0.619 177.874 177.300 -0.075 0.000 0.791 176 P CA 2.497 65.597 63.100 -0.001 0.000 1.075 176 P CB -0.338 31.386 31.700 0.040 0.000 0.728 177 V N -1.950 117.936 119.914 -0.047 0.000 4.511 177 V HA -0.180 3.941 4.120 0.001 0.000 0.437 177 V C 1.171 177.143 176.094 -0.203 0.000 0.684 177 V CA 1.203 63.447 62.300 -0.093 0.000 1.739 177 V CB -1.849 29.862 31.823 -0.187 0.000 2.089 177 V HN 0.541 nan 8.190 nan 0.000 0.487 178 S N 2.767 118.394 115.700 -0.121 0.000 2.554 178 S HA 0.257 4.727 4.470 0.001 0.000 0.227 178 S C 0.795 175.348 174.600 -0.079 0.000 1.050 178 S CA -0.550 57.563 58.200 -0.144 0.000 0.927 178 S CB 0.546 63.727 63.200 -0.032 0.000 0.859 178 S HN 0.671 nan 8.310 nan 0.000 0.494 179 R N 2.500 122.978 120.500 -0.036 0.000 2.822 179 R HA 0.273 4.613 4.340 0.001 0.000 0.277 179 R C 0.869 177.172 176.300 0.004 0.000 1.102 179 R CA 0.100 56.199 56.100 -0.003 0.000 1.207 179 R CB -0.266 30.035 30.300 0.002 0.000 1.139 179 R HN 0.435 nan 8.270 nan 0.000 0.557 180 N N -0.554 118.175 118.700 0.049 0.000 2.272 180 N HA -0.107 4.634 4.740 0.001 0.000 0.185 180 N C 0.901 176.381 175.510 -0.049 0.000 1.014 180 N CA 1.019 54.100 53.050 0.053 0.000 0.870 180 N CB 0.120 38.695 38.487 0.147 0.000 0.975 180 N HN 0.648 nan 8.380 nan 0.000 0.433 181 G N -0.583 108.175 108.800 -0.069 0.000 2.561 181 G HA2 0.501 4.461 3.960 0.001 0.000 0.310 181 G HA3 0.501 4.461 3.960 0.001 0.000 0.310 181 G C -1.794 172.945 174.900 -0.269 0.000 1.292 181 G CA -0.837 43.921 45.100 -0.569 0.000 0.811 181 G HN 0.145 nan 8.290 nan 0.000 0.482 182 F N -2.655 116.993 119.950 -0.503 0.000 2.831 182 F HA 0.865 5.393 4.527 0.001 0.000 0.318 182 F C -1.945 173.626 175.800 -0.381 0.000 1.174 182 F CA -1.954 55.892 58.000 -0.258 0.000 0.918 182 F CB 1.100 40.052 39.000 -0.081 0.000 1.364 182 F HN 0.524 nan 8.300 nan 0.000 0.475 183 Y N 0.696 121.226 120.300 0.383 0.000 2.570 183 Y HA 0.814 5.364 4.550 0.001 0.000 0.345 183 Y C -0.839 175.326 175.900 0.442 0.000 1.014 183 Y CA -1.097 57.204 58.100 0.335 0.000 1.063 183 Y CB 2.306 40.949 38.460 0.305 0.000 1.272 183 Y HN 0.582 nan 8.280 nan 0.000 0.477 184 L N 1.565 123.065 121.223 0.462 0.000 2.371 184 L HA 0.965 5.306 4.340 0.001 0.000 0.262 184 L C -1.051 175.756 176.870 -0.104 0.000 1.006 184 L CA -1.042 53.898 54.840 0.166 0.000 0.818 184 L CB 2.295 44.348 42.059 -0.010 0.000 1.354 184 L HN 0.756 nan 8.230 nan 0.000 0.415 185 A N 1.877 124.431 122.820 -0.442 0.000 2.517 185 A HA 0.806 5.127 4.320 0.001 0.000 0.297 185 A C -1.687 175.408 177.584 -0.816 0.000 1.050 185 A CA -0.366 51.334 52.037 -0.561 0.000 0.694 185 A CB 1.079 19.750 19.000 -0.548 0.000 1.277 185 A HN 0.411 nan 8.150 nan 0.000 0.400 186 F N 0.872 120.584 119.950 -0.397 0.000 2.480 186 F HA 0.692 5.220 4.527 0.001 0.000 0.329 186 F C 0.494 176.065 175.800 -0.381 0.000 1.091 186 F CA -0.351 57.404 58.000 -0.409 0.000 0.972 186 F CB 2.151 40.755 39.000 -0.659 0.000 1.150 186 F HN 0.622 nan 8.300 nan 0.000 0.467 187 Q N 2.915 122.594 119.800 -0.201 0.000 2.310 187 Q HA 0.299 4.640 4.340 0.001 0.000 0.270 187 Q C -1.842 173.962 176.000 -0.326 0.000 1.025 187 Q CA -0.670 54.874 55.803 -0.431 0.000 0.772 187 Q CB 2.175 30.383 28.738 -0.883 0.000 1.253 187 Q HN 0.809 nan 8.270 nan 0.000 0.450 188 D N 2.387 122.658 120.400 -0.216 0.000 2.385 188 D HA 0.314 4.955 4.640 0.001 0.000 0.254 188 D C -0.988 175.130 176.300 -0.304 0.000 1.053 188 D CA -0.088 53.723 54.000 -0.315 0.000 0.992 188 D CB 0.720 41.272 40.800 -0.414 0.000 1.145 188 D HN 0.530 nan 8.370 nan 0.000 0.523 189 Y N -0.393 119.872 120.300 -0.059 0.000 3.251 189 Y HA 0.514 5.064 4.550 0.001 0.000 0.216 189 Y C 0.205 176.075 175.900 -0.051 0.000 0.833 189 Y CA -1.129 56.948 58.100 -0.039 0.000 1.144 189 Y CB -0.180 38.279 38.460 -0.001 0.000 1.256 189 Y HN 0.574 nan 8.280 nan 0.000 0.671 190 G N -1.031 107.863 108.800 0.157 0.000 2.789 190 G HA2 0.380 4.341 3.960 0.001 0.000 0.218 190 G HA3 0.380 4.341 3.960 0.001 0.000 0.218 190 G C 0.077 174.964 174.900 -0.021 0.000 0.980 190 G CA 0.045 45.162 45.100 0.028 0.000 0.848 190 G HN 1.091 nan 8.290 nan 0.000 0.591 191 G N -1.420 107.368 108.800 -0.020 0.000 2.866 191 G HA2 0.561 4.522 3.960 0.001 0.000 0.289 191 G HA3 0.561 4.522 3.960 0.001 0.000 0.289 191 G C -0.583 174.275 174.900 -0.070 0.000 1.396 191 G CA -0.099 44.978 45.100 -0.038 0.000 0.848 191 G HN 0.760 nan 8.290 nan 0.000 0.515 192 c N 0.286 118.865 118.600 -0.035 0.000 2.358 192 c HA 0.896 5.466 4.570 0.001 0.000 0.342 192 c C 0.128 174.234 174.090 0.026 0.000 1.234 192 c CA -0.397 55.915 56.329 -0.029 0.000 1.969 192 c CB -0.621 41.889 42.510 -0.002 0.000 2.346 192 c HN 0.882 nan 8.230 nan 0.000 0.525 193 M N 1.083 120.700 119.600 0.028 0.000 2.394 193 M HA 0.327 4.808 4.480 0.001 0.000 0.267 193 M C -1.092 175.296 176.300 0.147 0.000 0.992 193 M CA -0.193 55.188 55.300 0.134 0.000 0.858 193 M CB 0.925 33.651 32.600 0.209 0.000 2.027 193 M HN 0.440 nan 8.290 nan 0.000 0.508 194 S N 2.027 117.843 115.700 0.194 0.000 2.489 194 S HA 0.752 5.223 4.470 0.001 0.000 0.291 194 S C -1.074 173.671 174.600 0.243 0.000 1.151 194 S CA -0.680 57.640 58.200 0.200 0.000 1.082 194 S CB 1.262 64.542 63.200 0.132 0.000 1.019 194 S HN 0.740 nan 8.310 nan 0.000 0.492 195 L N 6.813 128.164 121.223 0.213 0.000 2.287 195 L HA 0.482 4.822 4.340 0.001 0.000 0.280 195 L C 0.437 177.355 176.870 0.079 0.000 1.055 195 L CA 0.032 54.921 54.840 0.081 0.000 0.863 195 L CB -0.043 41.873 42.059 -0.238 0.000 1.245 195 L HN 0.773 nan 8.230 nan 0.000 0.432 196 I N 3.773 124.411 120.570 0.112 0.000 2.226 196 I HA 0.019 4.190 4.170 0.001 0.000 0.245 196 I C 1.005 177.145 176.117 0.037 0.000 1.100 196 I CA 1.555 62.894 61.300 0.065 0.000 1.374 196 I CB -0.315 37.728 38.000 0.071 0.000 1.057 196 I HN 0.759 nan 8.210 nan 0.000 0.413 197 A N -1.125 121.734 122.820 0.065 0.000 2.582 197 A HA 0.669 4.990 4.320 0.001 0.000 0.297 197 A C -1.370 176.289 177.584 0.126 0.000 1.059 197 A CA -0.564 51.514 52.037 0.069 0.000 0.705 197 A CB 0.887 19.927 19.000 0.066 0.000 1.279 197 A HN -0.202 nan 8.150 nan 0.000 0.404 198 V N 1.694 121.714 119.914 0.176 0.000 2.680 198 V HA 0.790 4.911 4.120 0.001 0.000 0.309 198 V C 0.056 176.330 176.094 0.300 0.000 1.052 198 V CA -0.613 61.853 62.300 0.277 0.000 0.908 198 V CB 1.954 34.019 31.823 0.404 0.000 1.001 198 V HN 0.898 nan 8.190 nan 0.000 0.431 199 R N 2.635 123.327 120.500 0.321 0.000 2.510 199 R HA 0.651 4.992 4.340 0.001 0.000 0.294 199 R C -1.932 174.610 176.300 0.403 0.000 1.056 199 R CA -0.340 55.951 56.100 0.319 0.000 0.918 199 R CB 2.117 32.570 30.300 0.255 0.000 1.187 199 R HN 0.574 nan 8.270 nan 0.000 0.437 200 V N 6.134 126.274 119.914 0.376 0.000 2.427 200 V HA 0.614 4.735 4.120 0.001 0.000 0.286 200 V C -0.335 175.995 176.094 0.394 0.000 1.034 200 V CA -0.407 62.102 62.300 0.349 0.000 0.893 200 V CB 0.871 32.911 31.823 0.361 0.000 0.982 200 V HN 0.672 nan 8.190 nan 0.000 0.452 201 F N 4.135 124.215 119.950 0.217 0.000 2.745 201 F HA 0.894 5.422 4.527 0.001 0.000 0.316 201 F C -1.373 174.606 175.800 0.298 0.000 1.155 201 F CA -1.588 56.539 58.000 0.211 0.000 0.937 201 F CB 1.687 40.737 39.000 0.084 0.000 1.361 201 F HN 0.518 nan 8.300 nan 0.000 0.472 202 Y N -0.853 119.562 120.300 0.191 0.000 2.597 202 Y HA 0.773 5.324 4.550 0.001 0.000 0.340 202 Y C -0.670 175.334 175.900 0.173 0.000 1.097 202 Y CA -2.012 56.157 58.100 0.114 0.000 1.037 202 Y CB 1.107 39.606 38.460 0.064 0.000 1.305 202 Y HN 0.837 nan 8.280 nan 0.000 0.463 203 R N 0.000 120.558 120.500 0.097 0.000 2.786 203 R HA 0.000 4.341 4.340 0.001 0.000 0.208 203 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 203 R CB 0.000 30.330 30.300 0.051 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535