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 3nmn_1_C DATA FIRST_RESID 35 DATA SEQUENCE SEFTQLSQSI AEFHTYQLGN GRCSSLLAQR IHAPPETVWS VVRRFDRPQI DATA SEQUENCE YKHFIKSCNV SEDFEMRVGC TRDVNVISGL PANTSRERLD LLDDDRRVTG DATA SEQUENCE FSITGGEHRL RNYKSVTTVH RFEXXXXXXR IWTVVLESYV VDVPEGNSEE DATA SEQUENCE DTRLFADTVI RLNLQKLASI TEAMNRN 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.694 174.600 0.156 0.000 1.055 35 S CA 0.000 58.286 58.200 0.143 0.000 1.107 35 S CB 0.000 63.249 63.200 0.082 0.000 0.593 36 E N 0.481 120.765 120.200 0.139 0.000 2.502 36 E HA 0.304 4.654 4.350 -0.001 0.000 0.194 36 E C 0.199 176.827 176.600 0.046 0.000 1.062 36 E CA 0.252 56.613 56.400 -0.065 0.000 0.867 36 E CB -0.402 28.985 29.700 -0.521 0.000 0.888 36 E HN 0.743 nan 8.360 nan 0.000 0.510 37 F N 0.097 120.115 119.950 0.113 0.000 2.811 37 F HA 0.034 4.561 4.527 -0.001 0.000 0.301 37 F C 1.808 177.656 175.800 0.079 0.000 1.151 37 F CA 0.610 58.702 58.000 0.153 0.000 1.412 37 F CB -0.303 38.773 39.000 0.125 0.000 1.113 37 F HN -0.029 nan 8.300 nan 0.000 0.579 38 T N -1.020 113.654 114.554 0.201 0.000 2.701 38 T HA -0.170 4.179 4.350 -0.001 0.000 0.263 38 T C 2.052 176.809 174.700 0.096 0.000 1.040 38 T CA 0.992 63.167 62.100 0.125 0.000 1.147 38 T CB -0.195 68.726 68.868 0.089 0.000 0.865 38 T HN 0.144 nan 8.240 nan 0.000 0.426 39 Q N 0.536 120.392 119.800 0.093 0.000 2.062 39 Q HA -0.122 4.218 4.340 -0.001 0.000 0.209 39 Q C 2.458 178.509 176.000 0.086 0.000 0.996 39 Q CA 1.261 57.126 55.803 0.104 0.000 0.859 39 Q CB -0.827 27.995 28.738 0.140 0.000 0.920 39 Q HN 0.329 nan 8.270 nan 0.000 0.415 40 L N 0.650 121.870 121.223 -0.004 0.000 2.051 40 L HA -0.226 4.114 4.340 -0.001 0.000 0.214 40 L C 2.534 179.400 176.870 -0.006 0.000 1.076 40 L CA 2.210 56.955 54.840 -0.159 0.000 0.758 40 L CB -0.927 41.015 42.059 -0.194 0.000 0.890 40 L HN 0.175 nan 8.230 nan 0.000 0.433 41 S N -1.762 113.973 115.700 0.058 0.000 2.371 41 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 41 S C 1.918 176.551 174.600 0.056 0.000 1.029 41 S CA 1.229 59.468 58.200 0.063 0.000 0.978 41 S CB -0.130 63.112 63.200 0.070 0.000 0.833 41 S HN 0.616 nan 8.310 nan 0.000 0.466 42 Q N 0.371 120.207 119.800 0.059 0.000 2.084 42 Q HA -0.078 4.262 4.340 -0.001 0.000 0.202 42 Q C 2.442 178.477 176.000 0.057 0.000 0.978 42 Q CA 1.653 57.481 55.803 0.042 0.000 0.844 42 Q CB -0.402 28.365 28.738 0.048 0.000 0.898 42 Q HN 0.588 nan 8.270 nan 0.000 0.426 43 S N 0.421 116.211 115.700 0.151 0.000 2.368 43 S HA -0.118 4.351 4.470 -0.001 0.000 0.225 43 S C 1.893 176.657 174.600 0.274 0.000 1.030 43 S CA 0.834 59.204 58.200 0.283 0.000 0.999 43 S CB -0.162 63.324 63.200 0.476 0.000 0.844 43 S HN 0.294 nan 8.310 nan 0.000 0.459 44 I N 1.429 122.148 120.570 0.248 0.000 2.226 44 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 44 I C 2.738 178.889 176.117 0.058 0.000 1.100 44 I CA 1.145 62.595 61.300 0.250 0.000 1.374 44 I CB -0.483 37.595 38.000 0.130 0.000 1.057 44 I HN 0.370 nan 8.210 nan 0.000 0.413 45 A N -0.015 122.803 122.820 -0.004 0.000 1.969 45 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 45 A C 2.303 179.779 177.584 -0.182 0.000 1.169 45 A CA 1.671 53.661 52.037 -0.077 0.000 0.635 45 A CB -0.433 18.530 19.000 -0.061 0.000 0.810 45 A HN 0.503 nan 8.150 nan 0.000 0.445 46 E N -1.833 118.214 120.200 -0.255 0.000 2.140 46 E HA -0.003 4.347 4.350 -0.001 0.000 0.191 46 E C 1.141 177.250 176.600 -0.817 0.000 0.973 46 E CA 0.816 56.879 56.400 -0.562 0.000 0.829 46 E CB 0.001 29.272 29.700 -0.715 0.000 0.781 46 E HN 0.643 nan 8.360 nan 0.000 0.466 47 F N -1.598 118.168 119.950 -0.306 0.000 2.711 47 F HA 0.198 4.724 4.527 -0.001 0.000 0.296 47 F C 1.652 177.057 175.800 -0.659 0.000 1.096 47 F CA -0.193 57.518 58.000 -0.482 0.000 1.280 47 F CB 0.532 39.192 39.000 -0.567 0.000 1.060 47 F HN 0.030 nan 8.300 nan 0.000 0.608 48 H N -0.458 118.561 119.070 -0.086 0.000 2.520 48 H HA 0.294 4.850 4.556 -0.001 0.000 0.284 48 H C -0.097 174.991 175.328 -0.400 0.000 1.037 48 H CA 0.311 56.238 56.048 -0.201 0.000 1.168 48 H CB -0.154 29.614 29.762 0.010 0.000 1.497 48 H HN -0.033 nan 8.280 nan 0.000 0.547 49 T N 1.349 115.645 114.554 -0.430 0.000 2.794 49 T HA 0.440 4.790 4.350 -0.001 0.000 0.280 49 T C -0.527 173.869 174.700 -0.508 0.000 0.987 49 T CA -0.326 61.592 62.100 -0.304 0.000 0.993 49 T CB 1.170 69.939 68.868 -0.165 0.000 0.939 49 T HN 0.067 nan 8.240 nan 0.000 0.449 50 Y N 0.746 121.028 120.300 -0.030 0.000 2.633 50 Y HA 0.552 5.102 4.550 -0.000 0.000 0.339 50 Y C 0.197 176.076 175.900 -0.034 0.000 1.045 50 Y CA -1.470 56.606 58.100 -0.040 0.000 1.098 50 Y CB 1.503 39.927 38.460 -0.060 0.000 1.296 50 Y HN 0.420 nan 8.280 nan 0.000 0.494 51 Q N 0.858 120.753 119.800 0.157 0.000 2.205 51 Q HA 0.298 4.637 4.340 -0.001 0.000 0.249 51 Q C 0.070 176.108 176.000 0.064 0.000 0.948 51 Q CA -0.563 55.285 55.803 0.075 0.000 0.895 51 Q CB 1.496 30.267 28.738 0.054 0.000 1.249 51 Q HN 0.540 nan 8.270 nan 0.000 0.458 52 L N 0.270 121.515 121.223 0.037 0.000 2.129 52 L HA 0.200 4.540 4.340 -0.001 0.000 0.200 52 L C 1.140 178.022 176.870 0.020 0.000 1.159 52 L CA 2.395 57.249 54.840 0.024 0.000 0.795 52 L CB -1.229 40.840 42.059 0.018 0.000 0.951 52 L HN 0.919 nan 8.230 nan 0.000 0.463 53 G N 0.056 108.866 108.800 0.018 0.000 5.306 53 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.318 53 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.318 53 G C 0.538 175.446 174.900 0.014 0.000 1.413 53 G CA 0.800 45.909 45.100 0.015 0.000 0.981 53 G HN 0.523 nan 8.290 nan 0.000 0.788 54 N N 0.268 118.977 118.700 0.015 0.000 3.470 54 N HA 0.552 5.291 4.740 -0.001 0.000 0.361 54 N C 0.738 176.257 175.510 0.015 0.000 1.536 54 N CA 0.596 53.654 53.050 0.014 0.000 0.642 54 N CB 0.138 38.634 38.487 0.015 0.000 2.002 54 N HN 0.936 nan 8.380 nan 0.000 0.620 55 G N 0.544 109.354 108.800 0.017 0.000 3.213 55 G HA2 0.347 4.306 3.960 -0.001 0.000 0.263 55 G HA3 0.347 4.306 3.960 -0.001 0.000 0.263 55 G C -0.309 174.605 174.900 0.022 0.000 0.829 55 G CA 0.064 45.176 45.100 0.019 0.000 1.983 55 G HN 0.314 nan 8.290 nan 0.000 0.616 56 R N -0.294 120.215 120.500 0.016 0.000 2.930 56 R HA 0.791 5.131 4.340 -0.001 0.000 0.257 56 R C -0.656 175.647 176.300 0.005 0.000 1.107 56 R CA -0.727 55.380 56.100 0.011 0.000 0.999 56 R CB 1.861 32.158 30.300 -0.005 0.000 1.209 56 R HN 0.500 nan 8.270 nan 0.000 0.486 57 C N -1.112 118.184 119.300 -0.006 0.000 3.170 57 C HA 0.867 5.327 4.460 -0.001 0.000 0.319 57 C C -0.578 174.343 174.990 -0.114 0.000 1.260 57 C CA -0.745 58.259 59.018 -0.022 0.000 1.374 57 C CB 1.428 29.191 27.740 0.039 0.000 1.739 57 C HN 0.977 nan 8.230 nan 0.000 0.479 58 S N 1.127 116.700 115.700 -0.212 0.000 2.685 58 S HA 0.941 5.411 4.470 -0.001 0.000 0.282 58 S C -0.788 173.505 174.600 -0.513 0.000 1.159 58 S CA -0.241 57.640 58.200 -0.532 0.000 0.833 58 S CB 1.628 64.524 63.200 -0.506 0.000 1.151 58 S HN 2.243 nan 8.310 nan 0.000 0.485 59 S N -0.419 114.808 115.700 -0.788 0.000 2.587 59 S HA 0.673 5.143 4.470 -0.001 0.000 0.269 59 S C -2.295 172.122 174.600 -0.304 0.000 1.154 59 S CA -0.811 57.120 58.200 -0.448 0.000 0.824 59 S CB 1.329 64.338 63.200 -0.319 0.000 1.118 59 S HN 0.960 nan 8.310 nan 0.000 0.462 60 L N 3.035 124.202 121.223 -0.094 0.000 2.438 60 L HA 0.688 5.027 4.340 -0.001 0.000 0.270 60 L C -2.111 174.752 176.870 -0.012 0.000 0.972 60 L CA -0.723 54.096 54.840 -0.034 0.000 0.831 60 L CB 1.455 43.495 42.059 -0.031 0.000 1.273 60 L HN 0.690 nan 8.230 nan 0.000 0.405 61 L N 3.942 125.168 121.223 0.005 0.000 2.354 61 L HA 0.906 5.246 4.340 -0.001 0.000 0.264 61 L C -0.259 176.599 176.870 -0.022 0.000 1.008 61 L CA -0.150 54.699 54.840 0.015 0.000 0.819 61 L CB 1.935 44.035 42.059 0.068 0.000 1.339 61 L HN 0.647 nan 8.230 nan 0.000 0.420 62 A N 1.494 124.298 122.820 -0.026 0.000 2.430 62 A HA 0.954 5.274 4.320 -0.001 0.000 0.300 62 A C -1.369 176.191 177.584 -0.040 0.000 1.124 62 A CA -0.492 51.514 52.037 -0.052 0.000 0.766 62 A CB 1.977 20.928 19.000 -0.082 0.000 1.328 62 A HN 0.593 nan 8.150 nan 0.000 0.424 63 Q N 0.450 120.215 119.800 -0.059 0.000 2.313 63 Q HA 0.396 4.735 4.340 -0.001 0.000 0.255 63 Q C -1.431 174.504 176.000 -0.109 0.000 0.944 63 Q CA -0.140 55.623 55.803 -0.068 0.000 0.881 63 Q CB 1.144 29.859 28.738 -0.039 0.000 1.375 63 Q HN 0.746 nan 8.270 nan 0.000 0.422 64 R N 3.394 123.806 120.500 -0.146 0.000 2.441 64 R HA 0.651 4.990 4.340 -0.001 0.000 0.284 64 R C -0.209 175.908 176.300 -0.305 0.000 1.070 64 R CA -0.242 55.739 56.100 -0.199 0.000 1.047 64 R CB 0.807 30.991 30.300 -0.193 0.000 1.016 64 R HN 0.573 nan 8.270 nan 0.000 0.477 65 I N 2.252 122.638 120.570 -0.306 0.000 2.533 65 I HA 0.168 4.338 4.170 -0.001 0.000 0.290 65 I C -0.286 175.569 176.117 -0.436 0.000 1.056 65 I CA -0.933 60.145 61.300 -0.370 0.000 1.057 65 I CB 2.120 40.030 38.000 -0.150 0.000 1.240 65 I HN 0.513 nan 8.210 nan 0.000 0.423 66 H N 5.607 124.393 119.070 -0.475 0.000 2.799 66 H HA 0.652 5.207 4.556 -0.001 0.000 0.225 66 H C -0.241 174.952 175.328 -0.225 0.000 1.904 66 H CA -0.188 55.273 56.048 -0.977 0.000 1.344 66 H CB -0.056 28.895 29.762 -1.353 0.000 1.744 66 H HN 0.659 nan 8.280 nan 0.000 0.542 67 A N 2.590 125.569 122.820 0.264 0.000 2.605 67 A HA 0.471 4.791 4.320 -0.001 0.000 0.294 67 A C -2.897 174.869 177.584 0.302 0.000 1.062 67 A CA -1.587 50.624 52.037 0.291 0.000 0.682 67 A CB 1.817 20.893 19.000 0.126 0.000 1.278 67 A HN 0.060 nan 8.150 nan 0.000 0.410 68 P HA 0.196 nan 4.420 nan 0.000 0.271 68 P C -2.062 175.321 177.300 0.138 0.000 1.216 68 P CA -0.898 62.304 63.100 0.171 0.000 0.776 68 P CB 0.598 32.370 31.700 0.120 0.000 0.881 69 P HA -0.184 nan 4.420 nan 0.000 0.216 69 P C 1.167 178.539 177.300 0.120 0.000 1.150 69 P CA 1.588 64.749 63.100 0.103 0.000 0.837 69 P CB 0.077 31.817 31.700 0.067 0.000 0.786 70 E N -0.467 119.797 120.200 0.107 0.000 2.097 70 E HA -0.138 4.212 4.350 -0.001 0.000 0.196 70 E C 2.119 178.807 176.600 0.148 0.000 1.000 70 E CA 1.902 58.383 56.400 0.135 0.000 0.804 70 E CB -1.357 28.399 29.700 0.094 0.000 0.740 70 E HN 0.261 nan 8.360 nan 0.000 0.454 71 T N 0.035 114.653 114.554 0.107 0.000 2.777 71 T HA -0.095 4.254 4.350 -0.001 0.000 0.266 71 T C 2.005 176.737 174.700 0.053 0.000 1.040 71 T CA 1.088 63.233 62.100 0.074 0.000 1.141 71 T CB -0.261 68.648 68.868 0.068 0.000 0.868 71 T HN -0.032 nan 8.240 nan 0.000 0.444 72 V N 0.802 120.758 119.914 0.071 0.000 2.295 72 V HA -0.176 3.944 4.120 -0.001 0.000 0.246 72 V C 2.043 178.159 176.094 0.038 0.000 1.049 72 V CA 1.497 63.815 62.300 0.030 0.000 1.024 72 V CB -0.680 31.170 31.823 0.045 0.000 0.648 72 V HN 0.678 nan 8.190 nan 0.000 0.447 73 W N 1.444 122.698 121.300 -0.076 0.000 2.338 73 W HA -0.271 4.389 4.660 -0.001 0.000 0.304 73 W C 2.785 179.264 176.519 -0.067 0.000 1.212 73 W CA 2.105 59.404 57.345 -0.078 0.000 1.264 73 W CB -0.235 29.192 29.460 -0.055 0.000 1.142 73 W HN 0.509 nan 8.180 nan 0.000 0.512 74 S N 0.136 115.781 115.700 -0.091 0.000 2.419 74 S HA -0.195 4.275 4.470 -0.001 0.000 0.235 74 S C 1.551 176.005 174.600 -0.243 0.000 1.019 74 S CA 1.651 59.739 58.200 -0.188 0.000 0.982 74 S CB -0.799 62.373 63.200 -0.046 0.000 0.789 74 S HN 0.115 nan 8.310 nan 0.000 0.490 75 V N 0.828 120.603 119.914 -0.232 0.000 2.500 75 V HA 0.034 4.154 4.120 -0.001 0.000 0.243 75 V C 2.596 178.426 176.094 -0.440 0.000 1.039 75 V CA 1.054 63.200 62.300 -0.258 0.000 1.053 75 V CB -0.464 31.228 31.823 -0.219 0.000 0.695 75 V HN 0.435 nan 8.190 nan 0.000 0.463 76 V N 1.856 121.436 119.914 -0.557 0.000 2.427 76 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 76 V C 2.534 178.346 176.094 -0.470 0.000 1.051 76 V CA 2.180 64.112 62.300 -0.614 0.000 1.048 76 V CB -0.914 30.726 31.823 -0.305 0.000 0.666 76 V HN 0.690 nan 8.190 nan 0.000 0.456 77 R N 0.351 120.355 120.500 -0.827 0.000 2.339 77 R HA -0.027 4.313 4.340 -0.001 0.000 0.199 77 R C 0.774 176.913 176.300 -0.267 0.000 1.018 77 R CA 0.327 55.968 56.100 -0.765 0.000 1.036 77 R CB -0.243 29.296 30.300 -1.269 0.000 0.899 77 R HN 0.225 nan 8.270 nan 0.000 0.473 78 R N 1.501 121.909 120.500 -0.152 0.000 3.710 78 R HA 0.015 4.355 4.340 -0.001 0.000 0.201 78 R C 0.143 176.494 176.300 0.086 0.000 1.641 78 R CA -0.310 55.785 56.100 -0.007 0.000 1.390 78 R CB -0.680 29.612 30.300 -0.015 0.000 1.341 78 R HN 0.260 nan 8.270 nan 0.000 0.728 79 F N 0.875 120.822 119.950 -0.006 0.000 2.307 79 F HA -0.220 4.307 4.527 -0.000 0.000 0.301 79 F C 1.556 177.330 175.800 -0.044 0.000 1.076 79 F CA 1.502 59.504 58.000 0.004 0.000 1.383 79 F CB 0.288 39.339 39.000 0.084 0.000 1.055 79 F HN 0.238 nan 8.300 nan 0.000 0.526 80 D N 0.119 120.537 120.400 0.030 0.000 2.277 80 D HA -0.014 4.626 4.640 -0.001 0.000 0.208 80 D C 0.527 176.662 176.300 -0.276 0.000 0.962 80 D CA 0.796 54.657 54.000 -0.231 0.000 0.865 80 D CB 0.129 40.848 40.800 -0.134 0.000 0.939 80 D HN 0.242 nan 8.370 nan 0.000 0.510 81 R N -0.122 120.263 120.500 -0.191 0.000 2.644 81 R HA 0.177 4.517 4.340 -0.001 0.000 0.271 81 R C -1.986 174.196 176.300 -0.197 0.000 1.687 81 R CA -0.958 55.029 56.100 -0.188 0.000 1.655 81 R CB 1.802 32.032 30.300 -0.118 0.000 1.285 81 R HN 0.052 nan 8.270 nan 0.000 0.643 82 P HA -0.172 nan 4.420 nan 0.000 0.220 82 P C 0.410 177.402 177.300 -0.514 0.000 1.148 82 P CA 1.121 63.931 63.100 -0.483 0.000 0.803 82 P CB 0.507 31.886 31.700 -0.536 0.000 0.782 83 Q N -0.413 119.188 119.800 -0.331 0.000 2.308 83 Q HA -0.123 4.216 4.340 -0.001 0.000 0.209 83 Q C 2.058 177.921 176.000 -0.228 0.000 0.985 83 Q CA 1.052 56.695 55.803 -0.266 0.000 0.881 83 Q CB -0.979 27.646 28.738 -0.188 0.000 0.917 83 Q HN 0.258 nan 8.270 nan 0.000 0.443 84 I N -0.333 120.138 120.570 -0.166 0.000 2.361 84 I HA -0.210 3.960 4.170 -0.001 0.000 0.251 84 I C 1.464 177.573 176.117 -0.013 0.000 1.133 84 I CA 1.528 62.795 61.300 -0.054 0.000 1.413 84 I CB -0.822 37.202 38.000 0.040 0.000 1.073 84 I HN 0.422 nan 8.210 nan 0.000 0.424 85 Y N -0.952 119.256 120.300 -0.152 0.000 2.672 85 Y HA 0.536 5.086 4.550 -0.001 0.000 0.252 85 Y C 0.330 176.118 175.900 -0.187 0.000 1.132 85 Y CA -0.999 57.007 58.100 -0.156 0.000 1.228 85 Y CB -0.190 38.207 38.460 -0.105 0.000 1.310 85 Y HN -0.199 nan 8.280 nan 0.000 0.549 86 K N 0.750 120.842 120.400 -0.514 0.000 2.318 86 K HA 0.396 4.715 4.320 -0.001 0.000 0.249 86 K C -1.254 175.115 176.600 -0.385 0.000 0.942 86 K CA -0.902 55.129 56.287 -0.426 0.000 0.808 86 K CB 1.984 34.196 32.500 -0.480 0.000 1.189 86 K HN 0.229 nan 8.250 nan 0.000 0.428 87 H N -0.049 118.892 119.070 -0.214 0.000 2.497 87 H HA 0.280 4.836 4.556 -0.000 0.000 0.348 87 H C -0.133 175.036 175.328 -0.265 0.000 1.335 87 H CA 0.100 55.884 56.048 -0.439 0.000 1.395 87 H CB 0.437 29.628 29.762 -0.951 0.000 1.658 87 H HN 0.655 nan 8.280 nan 0.000 0.613 88 F N -2.398 117.591 119.950 0.066 0.000 2.748 88 F HA -0.242 4.284 4.527 -0.001 0.000 0.370 88 F C -0.231 175.534 175.800 -0.058 0.000 0.620 88 F CA 0.116 58.108 58.000 -0.014 0.000 1.233 88 F CB -1.582 37.397 39.000 -0.035 0.000 1.708 88 F HN 0.221 nan 8.300 nan 0.000 0.298 89 I N 1.425 122.008 120.570 0.022 0.000 2.312 89 I HA 0.130 4.300 4.170 -0.001 0.000 0.290 89 I C 1.274 177.357 176.117 -0.057 0.000 1.008 89 I CA -0.229 61.045 61.300 -0.044 0.000 1.226 89 I CB 1.544 39.468 38.000 -0.127 0.000 1.371 89 I HN 0.086 nan 8.210 nan 0.000 0.468 90 K N 4.583 124.957 120.400 -0.042 0.000 2.044 90 K HA 0.002 4.321 4.320 -0.001 0.000 0.204 90 K C 0.376 176.937 176.600 -0.065 0.000 1.049 90 K CA 0.973 57.233 56.287 -0.045 0.000 0.945 90 K CB 0.346 32.829 32.500 -0.029 0.000 0.724 90 K HN 0.743 nan 8.250 nan 0.000 0.440 91 S N -1.411 114.242 115.700 -0.078 0.000 2.547 91 S HA 0.346 4.815 4.470 -0.001 0.000 0.270 91 S C -1.404 173.123 174.600 -0.122 0.000 1.150 91 S CA -1.222 56.920 58.200 -0.095 0.000 0.850 91 S CB 1.535 64.689 63.200 -0.076 0.000 1.118 91 S HN 0.212 nan 8.310 nan 0.000 0.461 92 C N 3.204 122.413 119.300 -0.152 0.000 2.346 92 C HA 0.736 5.195 4.460 -0.001 0.000 0.326 92 C C -1.210 173.667 174.990 -0.188 0.000 1.224 92 C CA -0.357 58.545 59.018 -0.193 0.000 1.408 92 C CB -0.485 27.099 27.740 -0.260 0.000 2.089 92 C HN 0.879 nan 8.230 nan 0.000 0.456 93 N N 3.929 122.531 118.700 -0.164 0.000 2.321 93 N HA 0.617 5.356 4.740 -0.001 0.000 0.299 93 N C -0.375 175.036 175.510 -0.165 0.000 1.048 93 N CA -0.272 52.688 53.050 -0.151 0.000 0.836 93 N CB 2.198 40.629 38.487 -0.094 0.000 1.269 93 N HN 0.670 nan 8.380 nan 0.000 0.486 94 V N -1.189 118.599 119.914 -0.209 0.000 2.994 94 V HA 0.694 4.814 4.120 -0.001 0.000 0.318 94 V C 0.767 176.841 176.094 -0.034 0.000 1.085 94 V CA -0.973 61.213 62.300 -0.190 0.000 0.998 94 V CB 1.328 32.779 31.823 -0.620 0.000 1.063 94 V HN 0.727 nan 8.190 nan 0.000 0.447 95 S N 0.571 116.332 115.700 0.102 0.000 2.593 95 S HA 0.187 4.656 4.470 -0.001 0.000 0.269 95 S C 0.821 175.494 174.600 0.121 0.000 1.334 95 S CA 0.402 58.668 58.200 0.111 0.000 1.015 95 S CB 0.798 64.083 63.200 0.141 0.000 0.912 95 S HN 0.871 nan 8.310 nan 0.000 0.541 96 E N 1.404 121.652 120.200 0.080 0.000 2.114 96 E HA -0.180 4.169 4.350 -0.001 0.000 0.199 96 E C 0.737 177.395 176.600 0.096 0.000 1.008 96 E CA 2.046 58.488 56.400 0.070 0.000 0.810 96 E CB -0.687 29.041 29.700 0.047 0.000 0.739 96 E HN 0.983 nan 8.360 nan 0.000 0.456 97 D N -0.393 120.068 120.400 0.103 0.000 2.561 97 D HA 0.058 4.698 4.640 -0.001 0.000 0.232 97 D C -0.487 175.880 176.300 0.112 0.000 1.198 97 D CA -0.474 53.577 54.000 0.086 0.000 0.826 97 D CB -0.471 40.360 40.800 0.051 0.000 0.992 97 D HN 0.049 nan 8.370 nan 0.000 0.490 98 F N 2.536 122.500 119.950 0.023 0.000 2.529 98 F HA 0.200 4.726 4.527 -0.000 0.000 0.365 98 F C 0.066 175.883 175.800 0.028 0.000 1.102 98 F CA -0.315 57.705 58.000 0.033 0.000 1.271 98 F CB 0.665 39.689 39.000 0.040 0.000 1.120 98 F HN 0.047 nan 8.300 nan 0.000 0.579 99 E N 5.960 125.660 120.200 -0.834 0.000 2.294 99 E HA 0.230 4.580 4.350 -0.001 0.000 0.272 99 E C -1.022 175.034 176.600 -0.906 0.000 0.896 99 E CA -0.794 55.252 56.400 -0.590 0.000 0.802 99 E CB 1.449 30.986 29.700 -0.273 0.000 1.267 99 E HN 0.732 nan 8.360 nan 0.000 0.406 100 M N 5.090 124.297 119.600 -0.654 0.000 2.429 100 M HA 0.165 4.644 4.480 -0.001 0.000 0.334 100 M C -0.695 175.464 176.300 -0.235 0.000 1.560 100 M CA 0.410 55.485 55.300 -0.375 0.000 1.291 100 M CB -0.245 32.387 32.600 0.053 0.000 1.754 100 M HN 0.740 nan 8.290 nan 0.000 0.456 101 R N 2.678 123.016 120.500 -0.270 0.000 2.712 101 R HA 0.496 4.835 4.340 -0.001 0.000 0.272 101 R C -1.548 174.641 176.300 -0.185 0.000 1.032 101 R CA -1.216 54.780 56.100 -0.173 0.000 0.874 101 R CB 0.677 30.892 30.300 -0.141 0.000 1.256 101 R HN 0.245 nan 8.270 nan 0.000 0.468 102 V N 1.587 121.427 119.914 -0.125 0.000 2.681 102 V HA 0.190 4.310 4.120 -0.001 0.000 0.306 102 V C 1.535 177.566 176.094 -0.105 0.000 1.077 102 V CA 2.223 64.455 62.300 -0.112 0.000 1.224 102 V CB 0.463 32.254 31.823 -0.054 0.000 0.879 102 V HN 1.132 nan 8.190 nan 0.000 0.494 103 G N 2.691 111.429 108.800 -0.103 0.000 2.259 103 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 103 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 103 G C 0.497 175.363 174.900 -0.057 0.000 1.001 103 G CA 0.018 45.083 45.100 -0.058 0.000 0.627 103 G HN 1.395 nan 8.290 nan 0.000 0.501 104 C N 2.043 121.267 119.300 -0.128 0.000 2.656 104 C HA 0.830 5.289 4.460 -0.001 0.000 0.391 104 C C 1.055 176.130 174.990 0.141 0.000 1.300 104 C CA 0.623 59.607 59.018 -0.057 0.000 2.302 104 C CB 0.501 28.083 27.740 -0.264 0.000 2.655 104 C HN 1.381 nan 8.230 nan 0.000 0.656 105 T N -0.063 114.701 114.554 0.351 0.000 2.907 105 T HA 0.849 5.198 4.350 -0.001 0.000 0.290 105 T C -0.764 174.232 174.700 0.494 0.000 1.066 105 T CA -0.870 61.488 62.100 0.430 0.000 1.012 105 T CB 1.459 70.477 68.868 0.249 0.000 1.184 105 T HN 1.209 nan 8.240 nan 0.000 0.522 106 R N 0.060 120.727 120.500 0.278 0.000 2.698 106 R HA 0.610 4.949 4.340 -0.001 0.000 0.275 106 R C -1.967 174.305 176.300 -0.047 0.000 1.001 106 R CA -0.872 55.224 56.100 -0.008 0.000 0.896 106 R CB 1.645 31.744 30.300 -0.335 0.000 1.218 106 R HN 0.533 nan 8.270 nan 0.000 0.462 107 D N 2.540 122.892 120.400 -0.079 0.000 2.349 107 D HA 0.303 4.943 4.640 -0.001 0.000 0.232 107 D C -0.702 175.535 176.300 -0.105 0.000 1.071 107 D CA -0.379 53.586 54.000 -0.059 0.000 0.832 107 D CB 2.490 43.272 40.800 -0.030 0.000 1.086 107 D HN 0.192 nan 8.370 nan 0.000 0.504 108 V N 3.155 123.009 119.914 -0.101 0.000 2.459 108 V HA 0.276 4.396 4.120 -0.001 0.000 0.295 108 V C -0.140 175.910 176.094 -0.073 0.000 1.029 108 V CA -0.829 61.398 62.300 -0.123 0.000 0.874 108 V CB 1.725 33.450 31.823 -0.164 0.000 0.985 108 V HN 0.376 nan 8.190 nan 0.000 0.438 109 N N 2.904 121.563 118.700 -0.068 0.000 2.424 109 N HA 0.522 5.262 4.740 -0.001 0.000 0.271 109 N C -0.692 174.800 175.510 -0.031 0.000 0.985 109 N CA -0.438 52.588 53.050 -0.039 0.000 0.921 109 N CB 1.927 40.392 38.487 -0.036 0.000 1.149 109 N HN 0.441 nan 8.380 nan 0.000 0.492 110 V N 3.380 123.288 119.914 -0.011 0.000 2.649 110 V HA 0.239 4.359 4.120 -0.001 0.000 0.292 110 V C 1.030 177.142 176.094 0.030 0.000 1.055 110 V CA -0.945 61.364 62.300 0.015 0.000 1.023 110 V CB 0.475 32.307 31.823 0.016 0.000 0.992 110 V HN 0.589 nan 8.190 nan 0.000 0.480 111 I N 2.064 122.669 120.570 0.058 0.000 3.094 111 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 111 I C 0.942 177.089 176.117 0.051 0.000 1.250 111 I CA -0.055 61.276 61.300 0.051 0.000 1.401 111 I CB 0.236 38.273 38.000 0.062 0.000 1.343 111 I HN 0.777 nan 8.210 nan 0.000 0.599 112 S N 2.959 118.678 115.700 0.033 0.000 2.584 112 S HA 0.457 4.926 4.470 -0.001 0.000 0.270 112 S C 1.123 175.746 174.600 0.037 0.000 1.346 112 S CA -0.143 58.073 58.200 0.026 0.000 1.018 112 S CB 0.895 64.103 63.200 0.014 0.000 0.899 112 S HN 1.913 nan 8.310 nan 0.000 0.542 113 G N 0.802 109.618 108.800 0.026 0.000 2.268 113 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.240 113 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.240 113 G C 0.065 174.982 174.900 0.028 0.000 1.010 113 G CA 0.182 45.298 45.100 0.027 0.000 0.618 113 G HN 0.734 nan 8.290 nan 0.000 0.516 114 L N 0.843 122.088 121.223 0.035 0.000 2.468 114 L HA 0.317 4.657 4.340 -0.001 0.000 0.254 114 L C -0.403 176.464 176.870 -0.005 0.000 1.171 114 L CA -1.256 53.594 54.840 0.018 0.000 0.809 114 L CB 0.248 42.314 42.059 0.012 0.000 1.155 114 L HN -0.063 nan 8.230 nan 0.000 0.473 115 P HA 0.004 nan 4.420 nan 0.000 0.221 115 P C -0.151 177.140 177.300 -0.016 0.000 1.150 115 P CA 0.596 63.659 63.100 -0.062 0.000 0.800 115 P CB 0.257 31.850 31.700 -0.179 0.000 0.787 116 A N -0.262 122.571 122.820 0.022 0.000 2.312 116 A HA 0.405 4.725 4.320 -0.001 0.000 0.328 116 A C 0.614 178.221 177.584 0.037 0.000 1.158 116 A CA -0.513 51.559 52.037 0.058 0.000 0.821 116 A CB 0.409 19.452 19.000 0.072 0.000 1.170 116 A HN -0.001 nan 8.150 nan 0.000 0.490 117 N N -0.674 118.053 118.700 0.045 0.000 2.499 117 N HA 0.124 4.864 4.740 -0.001 0.000 0.182 117 N C -0.357 175.171 175.510 0.029 0.000 1.034 117 N CA 0.766 53.833 53.050 0.028 0.000 0.882 117 N CB 0.505 39.003 38.487 0.018 0.000 1.125 117 N HN 0.606 nan 8.380 nan 0.000 0.436 118 T N -0.920 113.670 114.554 0.059 0.000 2.900 118 T HA 0.512 4.861 4.350 -0.001 0.000 0.303 118 T C -1.237 173.530 174.700 0.113 0.000 1.142 118 T CA -0.722 61.411 62.100 0.054 0.000 1.007 118 T CB 2.402 71.293 68.868 0.038 0.000 1.156 118 T HN -0.140 nan 8.240 nan 0.000 0.490 119 S N 0.667 116.397 115.700 0.051 0.000 2.619 119 S HA 0.632 5.101 4.470 -0.001 0.000 0.280 119 S C -1.417 173.213 174.600 0.051 0.000 1.150 119 S CA -0.825 57.412 58.200 0.061 0.000 0.978 119 S CB 0.693 63.840 63.200 -0.089 0.000 1.041 119 S HN 0.493 nan 8.310 nan 0.000 0.485 120 R N 3.166 123.735 120.500 0.116 0.000 2.229 120 R HA 0.509 4.849 4.340 -0.001 0.000 0.332 120 R C -0.430 175.961 176.300 0.152 0.000 0.989 120 R CA -0.284 55.880 56.100 0.107 0.000 0.842 120 R CB 0.872 31.240 30.300 0.115 0.000 1.119 120 R HN 0.648 nan 8.270 nan 0.000 0.456 121 E N 2.441 122.735 120.200 0.156 0.000 2.256 121 E HA 0.468 4.817 4.350 -0.001 0.000 0.267 121 E C -0.726 176.126 176.600 0.421 0.000 0.892 121 E CA -1.079 55.489 56.400 0.279 0.000 0.775 121 E CB 3.039 32.832 29.700 0.154 0.000 1.207 121 E HN 0.281 nan 8.360 nan 0.000 0.420 122 R N 2.702 123.474 120.500 0.454 0.000 2.534 122 R HA 0.366 4.705 4.340 -0.001 0.000 0.301 122 R C -1.048 175.386 176.300 0.223 0.000 0.961 122 R CA -0.667 55.624 56.100 0.319 0.000 0.871 122 R CB 1.285 31.704 30.300 0.199 0.000 1.170 122 R HN 0.577 nan 8.270 nan 0.000 0.446 123 L N 4.610 125.683 121.223 -0.250 0.000 2.360 123 L HA 0.136 4.476 4.340 -0.001 0.000 0.276 123 L C -0.292 176.500 176.870 -0.130 0.000 1.121 123 L CA 0.132 54.679 54.840 -0.487 0.000 0.845 123 L CB 1.063 42.463 42.059 -1.099 0.000 1.143 123 L HN 0.860 nan 8.230 nan 0.000 0.452 124 D N 4.431 124.838 120.400 0.011 0.000 2.379 124 D HA 0.191 4.830 4.640 -0.001 0.000 0.218 124 D C -0.038 176.280 176.300 0.031 0.000 1.006 124 D CA 0.614 54.640 54.000 0.043 0.000 0.893 124 D CB 0.511 41.369 40.800 0.095 0.000 1.019 124 D HN 0.482 nan 8.370 nan 0.000 0.503 125 L N -2.048 119.195 121.223 0.033 0.000 2.582 125 L HA 0.674 5.014 4.340 -0.001 0.000 0.257 125 L C -1.874 175.021 176.870 0.042 0.000 0.974 125 L CA -1.212 53.647 54.840 0.032 0.000 0.851 125 L CB 2.518 44.605 42.059 0.047 0.000 1.424 125 L HN -0.206 nan 8.230 nan 0.000 0.412 126 L N 2.252 123.506 121.223 0.052 0.000 2.727 126 L HA 0.551 4.891 4.340 -0.001 0.000 0.255 126 L C -1.959 174.986 176.870 0.126 0.000 0.983 126 L CA 0.138 55.050 54.840 0.120 0.000 0.945 126 L CB 1.363 43.465 42.059 0.072 0.000 1.242 126 L HN 0.778 nan 8.230 nan 0.000 0.449 127 D N 2.529 123.000 120.400 0.118 0.000 2.414 127 D HA 0.290 4.930 4.640 -0.001 0.000 0.232 127 D C 0.147 176.458 176.300 0.019 0.000 1.070 127 D CA -0.075 53.950 54.000 0.042 0.000 0.839 127 D CB 1.547 42.327 40.800 -0.034 0.000 1.079 127 D HN 0.570 nan 8.370 nan 0.000 0.521 128 D N 2.101 122.571 120.400 0.115 0.000 2.234 128 D HA -0.097 4.543 4.640 -0.001 0.000 0.205 128 D C 0.819 177.003 176.300 -0.193 0.000 0.962 128 D CA 0.617 54.700 54.000 0.140 0.000 0.855 128 D CB 0.577 41.566 40.800 0.314 0.000 0.951 128 D HN 0.537 nan 8.370 nan 0.000 0.500 129 D N 0.402 120.722 120.400 -0.134 0.000 2.234 129 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 129 D C 1.698 177.853 176.300 -0.242 0.000 0.962 129 D CA 0.446 54.351 54.000 -0.157 0.000 0.855 129 D CB 0.300 41.056 40.800 -0.075 0.000 0.951 129 D HN 0.200 nan 8.370 nan 0.000 0.500 130 R N 0.164 120.498 120.500 -0.278 0.000 2.312 130 R HA 0.221 4.561 4.340 -0.001 0.000 0.205 130 R C 0.046 176.050 176.300 -0.493 0.000 0.904 130 R CA -0.199 55.734 56.100 -0.278 0.000 1.052 130 R CB 0.650 30.861 30.300 -0.149 0.000 1.014 130 R HN -0.041 nan 8.270 nan 0.000 0.503 131 R N 0.445 120.421 120.500 -0.873 0.000 3.209 131 R HA -0.121 4.219 4.340 -0.001 0.000 0.252 131 R C -1.325 174.426 176.300 -0.916 0.000 0.958 131 R CA 0.319 55.505 56.100 -1.523 0.000 0.651 131 R CB -1.928 27.750 30.300 -1.037 0.000 1.142 131 R HN -0.009 nan 8.270 nan 0.000 0.441 132 V N -0.243 119.288 119.914 -0.638 0.000 2.760 132 V HA 0.660 4.780 4.120 -0.001 0.000 0.309 132 V C 0.208 176.347 176.094 0.075 0.000 1.077 132 V CA -0.549 61.578 62.300 -0.287 0.000 0.910 132 V CB 2.378 33.872 31.823 -0.548 0.000 1.008 132 V HN 0.373 nan 8.190 nan 0.000 0.424 133 T N 1.895 116.531 114.554 0.136 0.000 2.816 133 T HA 0.897 5.247 4.350 -0.001 0.000 0.299 133 T C -0.522 174.273 174.700 0.158 0.000 1.230 133 T CA 0.183 62.402 62.100 0.198 0.000 1.007 133 T CB 2.058 71.103 68.868 0.294 0.000 1.289 133 T HN 1.354 nan 8.240 nan 0.000 0.508 134 G N 0.997 109.925 108.800 0.214 0.000 2.523 134 G HA2 0.657 4.617 3.960 -0.001 0.000 0.291 134 G HA3 0.657 4.617 3.960 -0.001 0.000 0.291 134 G C -1.882 173.252 174.900 0.390 0.000 1.450 134 G CA -0.481 44.778 45.100 0.264 0.000 0.790 134 G HN 0.990 nan 8.290 nan 0.000 0.496 135 F N -0.798 119.280 119.950 0.214 0.000 2.711 135 F HA 0.893 5.419 4.527 -0.001 0.000 0.313 135 F C -0.351 175.594 175.800 0.243 0.000 1.141 135 F CA -0.865 57.282 58.000 0.245 0.000 0.941 135 F CB 1.787 41.030 39.000 0.405 0.000 1.349 135 F HN 0.942 nan 8.300 nan 0.000 0.464 136 S N 1.499 117.443 115.700 0.407 0.000 2.569 136 S HA 0.738 5.207 4.470 -0.001 0.000 0.280 136 S C -1.444 173.397 174.600 0.402 0.000 1.111 136 S CA -0.838 57.520 58.200 0.264 0.000 0.887 136 S CB 1.820 65.121 63.200 0.168 0.000 1.095 136 S HN 0.715 nan 8.310 nan 0.000 0.476 137 I N 3.392 124.167 120.570 0.341 0.000 2.312 137 I HA 0.249 4.418 4.170 -0.001 0.000 0.291 137 I C 1.457 177.723 176.117 0.248 0.000 1.031 137 I CA -0.253 61.220 61.300 0.289 0.000 1.293 137 I CB 0.565 38.679 38.000 0.189 0.000 1.403 137 I HN 1.070 nan 8.210 nan 0.000 0.484 138 T N 1.528 116.216 114.554 0.223 0.000 3.014 138 T HA 0.418 4.768 4.350 -0.001 0.000 0.250 138 T C 0.750 175.540 174.700 0.150 0.000 1.060 138 T CA 0.153 62.356 62.100 0.173 0.000 1.040 138 T CB 0.818 69.776 68.868 0.149 0.000 0.971 138 T HN 0.693 nan 8.240 nan 0.000 0.497 139 G N -1.086 107.821 108.800 0.180 0.000 2.554 139 G HA2 0.620 4.579 3.960 -0.001 0.000 0.306 139 G HA3 0.620 4.579 3.960 -0.001 0.000 0.306 139 G C -0.387 174.628 174.900 0.192 0.000 1.320 139 G CA -0.126 45.049 45.100 0.125 0.000 0.800 139 G HN 1.095 nan 8.290 nan 0.000 0.481 140 G N -1.302 107.518 108.800 0.033 0.000 2.423 140 G HA2 0.260 4.219 3.960 -0.001 0.000 0.684 140 G HA3 0.260 4.219 3.960 -0.001 0.000 0.684 140 G C -0.846 173.947 174.900 -0.177 0.000 1.309 140 G CA -0.324 44.798 45.100 0.037 0.000 0.950 140 G HN 0.753 nan 8.290 nan 0.000 0.587 141 E N 1.863 122.043 120.200 -0.033 0.000 1.941 141 E HA 0.489 4.838 4.350 -0.001 0.000 0.275 141 E C 0.647 177.247 176.600 -0.001 0.000 1.113 141 E CA -0.112 56.245 56.400 -0.072 0.000 0.878 141 E CB 0.213 29.905 29.700 -0.012 0.000 1.070 141 E HN 0.704 nan 8.360 nan 0.000 0.399 142 H N 0.303 119.369 119.070 -0.006 0.000 2.876 142 H HA 0.302 4.857 4.556 -0.001 0.000 0.284 142 H C -0.331 174.993 175.328 -0.006 0.000 1.445 142 H CA -1.005 55.037 56.048 -0.010 0.000 1.141 142 H CB 0.652 30.413 29.762 -0.001 0.000 1.816 142 H HN 0.252 nan 8.280 nan 0.000 0.511 143 R N 0.025 120.640 120.500 0.191 0.000 2.397 143 R HA 0.330 4.669 4.340 -0.001 0.000 0.241 143 R C 0.246 176.671 176.300 0.209 0.000 0.914 143 R CA -0.113 56.052 56.100 0.110 0.000 1.071 143 R CB 0.594 30.903 30.300 0.015 0.000 1.116 143 R HN 0.285 nan 8.270 nan 0.000 0.524 144 L N 2.294 123.753 121.223 0.393 0.000 2.536 144 L HA 0.259 4.599 4.340 -0.001 0.000 0.242 144 L C -0.033 177.035 176.870 0.330 0.000 1.280 144 L CA -0.170 54.838 54.840 0.280 0.000 1.221 144 L CB -0.046 42.062 42.059 0.082 0.000 1.449 144 L HN -0.085 nan 8.230 nan 0.000 0.405 145 R N 1.213 121.869 120.500 0.259 0.000 2.340 145 R HA 0.170 4.509 4.340 -0.001 0.000 0.300 145 R C 0.395 176.804 176.300 0.181 0.000 1.069 145 R CA -0.122 56.106 56.100 0.213 0.000 0.984 145 R CB 0.315 30.683 30.300 0.114 0.000 1.003 145 R HN 0.464 nan 8.270 nan 0.000 0.459 146 N N 0.257 119.066 118.700 0.182 0.000 2.818 146 N HA -0.278 4.462 4.740 -0.001 0.000 0.250 146 N C -1.172 174.423 175.510 0.141 0.000 1.108 146 N CA 0.330 53.462 53.050 0.137 0.000 0.745 146 N CB -1.312 37.229 38.487 0.089 0.000 1.104 146 N HN 0.551 nan 8.380 nan 0.000 0.557 147 Y N 1.998 122.326 120.300 0.046 0.000 2.465 147 Y HA 0.231 4.781 4.550 -0.001 0.000 0.331 147 Y C 0.421 176.287 175.900 -0.056 0.000 1.102 147 Y CA 0.220 58.314 58.100 -0.009 0.000 1.358 147 Y CB 0.508 38.942 38.460 -0.043 0.000 1.213 147 Y HN 0.065 nan 8.280 nan 0.000 0.525 148 K N 4.438 124.629 120.400 -0.349 0.000 2.397 148 K HA 0.556 4.876 4.320 -0.001 0.000 0.253 148 K C -1.466 174.858 176.600 -0.460 0.000 0.932 148 K CA -0.616 55.509 56.287 -0.270 0.000 0.795 148 K CB 1.646 34.088 32.500 -0.096 0.000 1.159 148 K HN 0.560 nan 8.250 nan 0.000 0.424 149 S N 2.687 118.142 115.700 -0.410 0.000 2.599 149 S HA 0.765 5.235 4.470 -0.001 0.000 0.287 149 S C -1.573 173.012 174.600 -0.024 0.000 1.105 149 S CA -0.595 57.459 58.200 -0.243 0.000 0.899 149 S CB 1.541 64.557 63.200 -0.307 0.000 1.100 149 S HN 0.333 nan 8.310 nan 0.000 0.482 150 V N 2.455 122.453 119.914 0.141 0.000 2.760 150 V HA 0.617 4.737 4.120 -0.001 0.000 0.309 150 V C -0.654 175.594 176.094 0.257 0.000 1.077 150 V CA -0.626 61.766 62.300 0.152 0.000 0.910 150 V CB 2.167 34.031 31.823 0.068 0.000 1.008 150 V HN 0.952 nan 8.190 nan 0.000 0.424 151 T N 2.775 117.456 114.554 0.213 0.000 2.841 151 T HA 0.682 5.032 4.350 -0.001 0.000 0.285 151 T C -0.237 174.554 174.700 0.152 0.000 0.991 151 T CA -0.527 61.720 62.100 0.246 0.000 0.966 151 T CB 1.649 70.671 68.868 0.256 0.000 0.962 151 T HN 0.928 nan 8.240 nan 0.000 0.438 152 T N -0.170 114.486 114.554 0.170 0.000 2.887 152 T HA 0.792 5.142 4.350 -0.001 0.000 0.288 152 T C -0.612 174.001 174.700 -0.145 0.000 1.021 152 T CA -0.782 61.303 62.100 -0.024 0.000 1.000 152 T CB 1.410 70.352 68.868 0.123 0.000 1.034 152 T HN 0.309 nan 8.240 nan 0.000 0.467 153 V N 2.619 122.287 119.914 -0.410 0.000 2.604 153 V HA 0.574 4.694 4.120 -0.001 0.000 0.305 153 V C -1.075 174.675 176.094 -0.573 0.000 1.043 153 V CA -0.857 61.261 62.300 -0.302 0.000 0.888 153 V CB 1.451 33.224 31.823 -0.082 0.000 0.995 153 V HN 1.049 nan 8.190 nan 0.000 0.429 154 H N 2.039 121.101 119.070 -0.012 0.000 2.667 154 H HA 0.549 5.105 4.556 -0.001 0.000 0.353 154 H C -0.245 175.128 175.328 0.077 0.000 1.072 154 H CA -0.682 55.374 56.048 0.012 0.000 1.214 154 H CB 1.359 31.116 29.762 -0.007 0.000 1.600 154 H HN 0.576 nan 8.280 nan 0.000 0.527 155 R N 2.212 122.835 120.500 0.206 0.000 2.442 155 R HA 0.226 4.566 4.340 -0.001 0.000 0.291 155 R C -1.311 175.188 176.300 0.332 0.000 1.069 155 R CA -0.071 56.148 56.100 0.198 0.000 1.022 155 R CB 0.240 30.601 30.300 0.101 0.000 0.976 155 R HN 0.459 nan 8.270 nan 0.000 0.443 156 F N 3.522 123.505 119.950 0.055 0.000 2.577 156 F HA 0.296 4.823 4.527 -0.000 0.000 0.344 156 F C -0.409 175.410 175.800 0.032 0.000 1.145 156 F CA -0.710 57.306 58.000 0.027 0.000 0.996 156 F CB 1.467 40.490 39.000 0.038 0.000 1.248 156 F HN 0.582 nan 8.300 nan 0.000 0.447 165 I N 2.378 122.638 120.570 -0.517 0.000 2.310 165 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 165 I C 0.162 176.296 176.117 0.029 0.000 1.073 165 I CA -0.268 60.908 61.300 -0.207 0.000 1.216 165 I CB 0.450 38.405 38.000 -0.075 0.000 1.415 165 I HN 0.260 nan 8.210 nan 0.000 0.480 166 W N 4.468 125.844 121.300 0.127 0.000 2.181 166 W HA 0.488 5.148 4.660 -0.000 0.000 0.415 166 W C 0.298 176.905 176.519 0.148 0.000 1.689 166 W CA -0.651 56.790 57.345 0.159 0.000 1.859 166 W CB 1.223 30.818 29.460 0.225 0.000 1.425 166 W HN 0.172 nan 8.180 nan 0.000 0.713 167 T N 0.717 115.499 114.554 0.379 0.000 2.900 167 T HA 0.483 4.833 4.350 -0.001 0.000 0.295 167 T C -1.233 173.499 174.700 0.052 0.000 1.044 167 T CA -0.638 61.577 62.100 0.193 0.000 0.995 167 T CB 1.886 70.829 68.868 0.125 0.000 1.072 167 T HN 0.066 nan 8.240 nan 0.000 0.473 168 V N 2.582 122.483 119.914 -0.021 0.000 2.487 168 V HA 0.539 4.659 4.120 -0.001 0.000 0.298 168 V C -0.490 175.622 176.094 0.030 0.000 1.028 168 V CA -0.701 61.522 62.300 -0.128 0.000 0.860 168 V CB 1.952 33.514 31.823 -0.436 0.000 0.991 168 V HN 0.719 nan 8.190 nan 0.000 0.427 169 V N 6.401 126.319 119.914 0.007 0.000 2.435 169 V HA 0.516 4.636 4.120 -0.001 0.000 0.290 169 V C -0.239 175.881 176.094 0.044 0.000 1.030 169 V CA -0.491 61.844 62.300 0.059 0.000 0.881 169 V CB 1.717 33.559 31.823 0.032 0.000 0.983 169 V HN 0.607 nan 8.190 nan 0.000 0.445 170 L N 4.431 125.710 121.223 0.093 0.000 2.322 170 L HA 0.679 5.019 4.340 -0.001 0.000 0.281 170 L C -0.327 176.553 176.870 0.017 0.000 1.014 170 L CA -0.353 54.466 54.840 -0.035 0.000 0.815 170 L CB 2.006 43.967 42.059 -0.164 0.000 1.247 170 L HN 0.682 nan 8.230 nan 0.000 0.421 171 E N 2.137 122.334 120.200 -0.005 0.000 2.246 171 E HA 0.530 4.879 4.350 -0.001 0.000 0.266 171 E C -1.264 175.420 176.600 0.139 0.000 0.880 171 E CA -0.392 56.092 56.400 0.140 0.000 0.762 171 E CB 1.932 31.744 29.700 0.186 0.000 1.180 171 E HN 0.645 nan 8.360 nan 0.000 0.416 172 S N 2.525 118.396 115.700 0.284 0.000 2.709 172 S HA 0.793 5.263 4.470 -0.001 0.000 0.302 172 S C -1.067 173.659 174.600 0.211 0.000 1.127 172 S CA -0.763 57.587 58.200 0.251 0.000 0.905 172 S CB 1.117 64.585 63.200 0.446 0.000 1.151 172 S HN 0.583 nan 8.310 nan 0.000 0.510 173 Y N -2.345 117.900 120.300 -0.091 0.000 2.624 173 Y HA 0.835 5.385 4.550 -0.001 0.000 0.334 173 Y C -1.528 173.896 175.900 -0.794 0.000 1.155 173 Y CA -1.398 56.411 58.100 -0.485 0.000 1.046 173 Y CB 0.897 38.962 38.460 -0.657 0.000 1.316 173 Y HN 0.756 nan 8.280 nan 0.000 0.457 174 V N 2.893 122.344 119.914 -0.772 0.000 2.876 174 V HA 0.933 5.052 4.120 -0.001 0.000 0.312 174 V C -1.697 174.220 176.094 -0.296 0.000 1.085 174 V CA -0.530 61.371 62.300 -0.665 0.000 0.945 174 V CB 1.784 33.123 31.823 -0.807 0.000 1.017 174 V HN 1.140 nan 8.190 nan 0.000 0.428 175 V N 3.867 123.726 119.914 -0.092 0.000 3.242 175 V HA 0.564 4.683 4.120 -0.001 0.000 0.298 175 V C -1.539 174.589 176.094 0.056 0.000 1.352 175 V CA -0.655 61.662 62.300 0.030 0.000 1.052 175 V CB 2.632 34.562 31.823 0.178 0.000 1.101 175 V HN 1.020 nan 8.190 nan 0.000 0.446 176 D N 1.941 122.389 120.400 0.080 0.000 2.345 176 D HA 0.379 5.019 4.640 -0.001 0.000 0.247 176 D C -0.251 176.098 176.300 0.081 0.000 1.108 176 D CA 0.236 54.277 54.000 0.068 0.000 0.894 176 D CB 1.731 42.571 40.800 0.067 0.000 1.203 176 D HN 0.357 nan 8.370 nan 0.000 0.430 177 V N 4.561 124.513 119.914 0.062 0.000 2.427 177 V HA 0.189 4.309 4.120 -0.001 0.000 0.268 177 V C -1.818 174.304 176.094 0.047 0.000 1.046 177 V CA -1.304 61.032 62.300 0.061 0.000 0.970 177 V CB 0.579 32.431 31.823 0.047 0.000 1.001 177 V HN 0.455 nan 8.190 nan 0.000 0.476 178 P HA 0.102 nan 4.420 nan 0.000 0.269 178 P C -0.184 177.124 177.300 0.013 0.000 1.215 178 P CA -0.377 62.739 63.100 0.027 0.000 0.780 178 P CB 0.491 32.199 31.700 0.015 0.000 0.898 179 E N 1.119 121.323 120.200 0.007 0.000 2.493 179 E HA 0.285 4.634 4.350 -0.001 0.000 0.255 179 E C 1.308 177.904 176.600 -0.006 0.000 0.999 179 E CA 1.675 58.076 56.400 0.002 0.000 0.934 179 E CB -0.771 28.928 29.700 -0.001 0.000 0.940 179 E HN 0.686 nan 8.360 nan 0.000 0.473 180 G N 3.389 112.187 108.800 -0.004 0.000 2.176 180 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.232 180 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.232 180 G C 0.075 174.970 174.900 -0.009 0.000 0.986 180 G CA 0.152 45.246 45.100 -0.008 0.000 0.643 180 G HN 0.584 nan 8.290 nan 0.000 0.522 181 N N -0.396 118.302 118.700 -0.003 0.000 2.619 181 N HA 0.770 5.510 4.740 -0.001 0.000 0.294 181 N C 0.073 175.591 175.510 0.014 0.000 1.279 181 N CA 0.035 53.085 53.050 0.001 0.000 0.867 181 N CB 1.619 40.106 38.487 -0.001 0.000 1.329 181 N HN 0.496 nan 8.380 nan 0.000 0.557 182 S N -1.346 114.367 115.700 0.021 0.000 2.726 182 S HA 0.380 4.849 4.470 -0.001 0.000 0.308 182 S C 0.540 175.165 174.600 0.042 0.000 1.115 182 S CA -0.623 57.593 58.200 0.027 0.000 0.965 182 S CB 1.660 64.874 63.200 0.023 0.000 1.145 182 S HN 0.574 nan 8.310 nan 0.000 0.532 183 E N 0.724 120.948 120.200 0.041 0.000 2.049 183 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 183 E C 1.772 178.410 176.600 0.064 0.000 1.007 183 E CA 1.808 58.239 56.400 0.051 0.000 0.809 183 E CB -0.210 29.513 29.700 0.037 0.000 0.749 183 E HN 0.761 nan 8.360 nan 0.000 0.450 184 E N 0.386 120.617 120.200 0.052 0.000 2.110 184 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 184 E C 1.773 178.415 176.600 0.070 0.000 0.988 184 E CA 1.007 57.441 56.400 0.057 0.000 0.804 184 E CB 0.059 29.784 29.700 0.042 0.000 0.745 184 E HN 0.229 nan 8.360 nan 0.000 0.458 185 D N -0.028 120.409 120.400 0.061 0.000 2.087 185 D HA -0.170 4.469 4.640 -0.001 0.000 0.192 185 D C 2.265 178.630 176.300 0.108 0.000 0.993 185 D CA 2.171 56.209 54.000 0.064 0.000 0.828 185 D CB -0.780 40.041 40.800 0.034 0.000 0.968 185 D HN 0.280 nan 8.370 nan 0.000 0.448 186 T N -0.836 113.788 114.554 0.117 0.000 2.867 186 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 186 T C 1.987 176.819 174.700 0.220 0.000 1.057 186 T CA 1.226 63.433 62.100 0.179 0.000 1.136 186 T CB 0.012 68.972 68.868 0.154 0.000 0.874 186 T HN 0.037 nan 8.240 nan 0.000 0.466 187 R N 0.134 120.747 120.500 0.187 0.000 2.090 187 R HA 0.188 4.527 4.340 -0.001 0.000 0.228 187 R C 2.520 178.921 176.300 0.169 0.000 1.110 187 R CA 0.884 57.115 56.100 0.218 0.000 0.973 187 R CB -0.472 29.928 30.300 0.167 0.000 0.869 187 R HN 0.425 nan 8.270 nan 0.000 0.440 188 L N -0.067 121.240 121.223 0.139 0.000 2.046 188 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 188 L C 2.235 179.180 176.870 0.125 0.000 1.077 188 L CA 1.513 56.422 54.840 0.115 0.000 0.747 188 L CB -0.434 41.686 42.059 0.101 0.000 0.896 188 L HN 0.248 nan 8.230 nan 0.000 0.432 189 F N 0.288 120.235 119.950 -0.004 0.000 2.075 189 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 189 F C 2.430 178.179 175.800 -0.084 0.000 1.113 189 F CA 1.525 59.495 58.000 -0.050 0.000 1.218 189 F CB -0.119 38.845 39.000 -0.059 0.000 0.984 189 F HN 0.018 nan 8.300 nan 0.000 0.472 190 A N 0.255 122.867 122.820 -0.345 0.000 1.873 190 A HA -0.200 4.120 4.320 -0.001 0.000 0.215 190 A C 1.800 179.188 177.584 -0.326 0.000 1.186 190 A CA 1.944 53.638 52.037 -0.571 0.000 0.616 190 A CB -1.136 17.479 19.000 -0.642 0.000 0.823 190 A HN 0.484 nan 8.150 nan 0.000 0.442 191 D N -0.369 119.989 120.400 -0.070 0.000 2.158 191 D HA -0.116 4.524 4.640 -0.001 0.000 0.197 191 D C 1.978 178.268 176.300 -0.016 0.000 0.995 191 D CA 1.854 55.876 54.000 0.037 0.000 0.846 191 D CB -0.650 40.208 40.800 0.097 0.000 0.941 191 D HN 0.437 nan 8.370 nan 0.000 0.456 192 T N 0.060 114.575 114.554 -0.065 0.000 2.708 192 T HA -0.099 4.251 4.350 -0.001 0.000 0.266 192 T C 2.235 176.909 174.700 -0.044 0.000 1.037 192 T CA 0.975 63.053 62.100 -0.037 0.000 1.146 192 T CB -0.371 68.480 68.868 -0.028 0.000 0.865 192 T HN -0.008 nan 8.240 nan 0.000 0.435 193 V N 1.383 121.176 119.914 -0.202 0.000 2.261 193 V HA -0.132 3.987 4.120 -0.001 0.000 0.246 193 V C 2.405 178.514 176.094 0.025 0.000 1.047 193 V CA 1.540 63.743 62.300 -0.161 0.000 1.015 193 V CB -0.629 30.908 31.823 -0.476 0.000 0.642 193 V HN 0.464 nan 8.190 nan 0.000 0.446 194 I N -0.463 120.097 120.570 -0.018 0.000 2.252 194 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 194 I C 2.759 178.936 176.117 0.100 0.000 1.102 194 I CA 1.603 62.946 61.300 0.071 0.000 1.385 194 I CB -0.393 37.667 38.000 0.100 0.000 1.064 194 I HN 0.205 nan 8.210 nan 0.000 0.414 195 R N 1.221 121.769 120.500 0.080 0.000 2.081 195 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 195 R C 2.367 178.724 176.300 0.095 0.000 1.131 195 R CA 1.386 57.532 56.100 0.077 0.000 0.960 195 R CB -0.196 30.140 30.300 0.060 0.000 0.856 195 R HN 0.284 nan 8.270 nan 0.000 0.436 196 L N 0.902 122.200 121.223 0.125 0.000 2.012 196 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 196 L C 2.085 179.081 176.870 0.211 0.000 1.073 196 L CA 1.348 56.291 54.840 0.172 0.000 0.748 196 L CB -0.572 41.623 42.059 0.226 0.000 0.891 196 L HN 0.272 nan 8.230 nan 0.000 0.431 197 N N -0.008 118.812 118.700 0.200 0.000 2.166 197 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 197 N C 1.898 177.488 175.510 0.134 0.000 1.019 197 N CA 1.213 54.349 53.050 0.143 0.000 0.856 197 N CB -0.312 38.257 38.487 0.136 0.000 0.993 197 N HN 0.300 nan 8.380 nan 0.000 0.426 198 L N 0.737 122.035 121.223 0.124 0.000 2.201 198 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 198 L C 2.290 179.192 176.870 0.053 0.000 1.105 198 L CA 0.899 55.794 54.840 0.093 0.000 0.775 198 L CB -0.245 41.858 42.059 0.073 0.000 0.913 198 L HN 0.188 nan 8.230 nan 0.000 0.440 199 Q N -0.092 119.744 119.800 0.060 0.000 2.049 199 Q HA -0.222 4.117 4.340 -0.001 0.000 0.198 199 Q C 2.230 178.247 176.000 0.030 0.000 0.971 199 Q CA 1.347 57.172 55.803 0.037 0.000 0.833 199 Q CB -0.001 28.768 28.738 0.052 0.000 0.896 199 Q HN 0.306 nan 8.270 nan 0.000 0.434 200 K N 0.597 121.022 120.400 0.040 0.000 2.147 200 K HA -0.184 4.136 4.320 -0.001 0.000 0.205 200 K C 2.023 178.616 176.600 -0.011 0.000 1.049 200 K CA 0.792 57.060 56.287 -0.031 0.000 0.936 200 K CB -0.047 32.320 32.500 -0.221 0.000 0.722 200 K HN 0.110 nan 8.250 nan 0.000 0.446 201 L N 0.999 122.245 121.223 0.039 0.000 2.027 201 L HA -0.068 4.272 4.340 -0.001 0.000 0.206 201 L C 2.225 179.084 176.870 -0.019 0.000 1.074 201 L CA 2.070 56.934 54.840 0.040 0.000 0.745 201 L CB -0.757 41.336 42.059 0.055 0.000 0.898 201 L HN 0.192 nan 8.230 nan 0.000 0.433 202 A N -1.311 121.490 122.820 -0.033 0.000 1.883 202 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 202 A C 2.531 180.076 177.584 -0.064 0.000 1.186 202 A CA 2.171 54.164 52.037 -0.074 0.000 0.624 202 A CB -1.287 17.649 19.000 -0.106 0.000 0.822 202 A HN 0.570 nan 8.150 nan 0.000 0.444 203 S N -0.629 115.046 115.700 -0.041 0.000 2.348 203 S HA -0.123 4.347 4.470 -0.001 0.000 0.221 203 S C 1.934 176.520 174.600 -0.024 0.000 1.033 203 S CA 1.468 59.650 58.200 -0.030 0.000 1.010 203 S CB -0.401 62.788 63.200 -0.017 0.000 0.891 203 S HN 0.366 nan 8.310 nan 0.000 0.442 204 I N 1.544 122.100 120.570 -0.023 0.000 2.226 204 I HA -0.113 4.057 4.170 -0.001 0.000 0.245 204 I C 2.491 178.599 176.117 -0.014 0.000 1.100 204 I CA 1.560 62.849 61.300 -0.018 0.000 1.374 204 I CB -1.986 36.006 38.000 -0.014 0.000 1.057 204 I HN 0.346 nan 8.210 nan 0.000 0.413 205 T N 0.052 114.594 114.554 -0.020 0.000 2.857 205 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 205 T C 1.818 176.519 174.700 0.001 0.000 1.048 205 T CA 1.065 63.157 62.100 -0.014 0.000 1.139 205 T CB -0.044 68.808 68.868 -0.026 0.000 0.874 205 T HN 0.300 nan 8.240 nan 0.000 0.455 206 E N 0.947 121.139 120.200 -0.014 0.000 2.070 206 E HA -0.146 4.203 4.350 -0.001 0.000 0.197 206 E C 2.363 178.974 176.600 0.018 0.000 1.004 206 E CA 1.295 57.694 56.400 -0.001 0.000 0.805 206 E CB -0.222 29.463 29.700 -0.025 0.000 0.744 206 E HN 0.461 nan 8.360 nan 0.000 0.451 207 A N 0.115 122.940 122.820 0.008 0.000 2.019 207 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 207 A C 2.056 179.651 177.584 0.018 0.000 1.164 207 A CA 1.341 53.385 52.037 0.012 0.000 0.644 207 A CB -0.397 18.605 19.000 0.003 0.000 0.805 207 A HN 0.198 nan 8.150 nan 0.000 0.449 208 M N -0.878 118.732 119.600 0.018 0.000 2.200 208 M HA -0.066 4.414 4.480 -0.001 0.000 0.265 208 M C 1.237 177.559 176.300 0.037 0.000 1.066 208 M CA 1.029 56.342 55.300 0.022 0.000 1.127 208 M CB -0.273 32.336 32.600 0.016 0.000 1.379 208 M HN 0.397 nan 8.290 nan 0.000 0.420 209 N N 1.944 120.676 118.700 0.053 0.000 2.906 209 N HA 0.048 4.788 4.740 -0.001 0.000 0.282 209 N C -1.043 174.514 175.510 0.079 0.000 1.293 209 N CA 0.171 53.269 53.050 0.080 0.000 1.059 209 N CB 0.083 38.642 38.487 0.121 0.000 1.388 209 N HN 0.108 nan 8.380 nan 0.000 0.533 210 R N 0.738 121.271 120.500 0.056 0.000 2.564 210 R HA 0.305 4.645 4.340 -0.001 0.000 0.284 210 R C -0.842 175.481 176.300 0.037 0.000 1.031 210 R CA -0.813 55.316 56.100 0.049 0.000 0.904 210 R CB 1.401 31.726 30.300 0.041 0.000 1.199 210 R HN 0.365 nan 8.270 nan 0.000 0.443 211 N N 0.000 118.721 118.700 0.035 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 211 N CA 0.000 53.066 53.050 0.027 0.000 0.885 211 N CB 0.000 38.503 38.487 0.027 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667