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 2brj_1_A DATA FIRST_RESID 15 DATA SEQUENCE KVQELSVYEI NELDRHSPKI LKNAFSLXFG LGDLVPFTNK LYTGDLKKRV DATA SEQUENCE GITAGLCVVI EHVPEKKGER FEATYSFYFG DYGHLSVQGP YLTYEDSFLA DATA SEQUENCE ITGGAGIFEG AYGQVKLQQL VYPTKLFYTF YLKGLANDLP LELTGTPVPP DATA SEQUENCE SKDIEPAPEA KALEPSGVIS NYTN 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.577 176.600 -0.038 0.000 0.988 15 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 15 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 16 V N 4.709 124.611 119.914 -0.020 0.000 2.465 16 V HA 0.423 4.543 4.120 -0.000 0.000 0.279 16 V C -0.279 175.811 176.094 -0.007 0.000 1.045 16 V CA -0.384 61.909 62.300 -0.011 0.000 0.938 16 V CB 1.392 33.245 31.823 0.050 0.000 0.986 16 V HN 0.619 nan 8.190 nan 0.000 0.467 17 Q N 3.707 123.488 119.800 -0.031 0.000 2.347 17 Q HA 0.390 4.730 4.340 -0.000 0.000 0.262 17 Q C -0.599 175.372 176.000 -0.047 0.000 0.980 17 Q CA -0.370 55.409 55.803 -0.040 0.000 0.867 17 Q CB 2.094 30.790 28.738 -0.070 0.000 1.242 17 Q HN 0.678 nan 8.270 nan 0.000 0.453 18 E N 2.160 122.334 120.200 -0.042 0.000 2.316 18 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 18 E C -1.031 175.508 176.600 -0.102 0.000 1.029 18 E CA -0.319 56.015 56.400 -0.109 0.000 0.871 18 E CB 0.927 30.574 29.700 -0.088 0.000 1.022 18 E HN 0.221 nan 8.360 nan 0.000 0.418 19 L N 2.205 123.354 121.223 -0.123 0.000 2.406 19 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 19 L C -1.125 175.722 176.870 -0.040 0.000 0.980 19 L CA -0.177 54.622 54.840 -0.068 0.000 0.831 19 L CB 2.031 44.021 42.059 -0.115 0.000 1.253 19 L HN 0.283 nan 8.230 nan 0.000 0.406 20 S N 3.644 119.324 115.700 -0.034 0.000 2.501 20 S HA 0.919 5.389 4.470 -0.000 0.000 0.301 20 S C -0.806 173.807 174.600 0.021 0.000 1.096 20 S CA -0.451 57.661 58.200 -0.146 0.000 1.063 20 S CB 1.810 64.927 63.200 -0.139 0.000 1.042 20 S HN 0.711 nan 8.310 nan 0.000 0.494 21 V N 0.491 120.375 119.914 -0.051 0.000 3.114 21 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 21 V C -2.044 174.145 176.094 0.158 0.000 1.168 21 V CA -0.994 61.419 62.300 0.188 0.000 1.015 21 V CB 1.228 33.227 31.823 0.295 0.000 1.050 21 V HN 0.788 nan 8.190 nan 0.000 0.433 22 Y N 0.782 121.327 120.300 0.408 0.000 2.331 22 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 22 Y C 0.375 176.533 175.900 0.430 0.000 0.992 22 Y CA -0.180 58.186 58.100 0.443 0.000 1.121 22 Y CB 1.811 40.495 38.460 0.373 0.000 1.184 22 Y HN 0.863 nan 8.280 nan 0.000 0.469 23 E N 4.808 125.353 120.200 0.574 0.000 2.134 23 E HA 0.449 4.799 4.350 -0.000 0.000 0.278 23 E C -1.414 175.415 176.600 0.382 0.000 0.959 23 E CA -0.490 56.185 56.400 0.458 0.000 0.783 23 E CB 0.674 30.693 29.700 0.532 0.000 1.095 23 E HN 0.483 nan 8.360 nan 0.000 0.399 24 I N 3.921 124.692 120.570 0.335 0.000 2.466 24 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 24 I C -0.325 175.902 176.117 0.185 0.000 1.026 24 I CA -0.972 60.485 61.300 0.262 0.000 1.078 24 I CB 1.373 39.553 38.000 0.301 0.000 1.249 24 I HN 0.501 nan 8.210 nan 0.000 0.429 25 N N 5.262 124.036 118.700 0.122 0.000 2.415 25 N HA 0.150 4.890 4.740 -0.000 0.000 0.246 25 N C 0.436 175.982 175.510 0.059 0.000 1.078 25 N CA 0.137 53.232 53.050 0.076 0.000 0.942 25 N CB 0.746 39.254 38.487 0.035 0.000 1.140 25 N HN 0.498 nan 8.380 nan 0.000 0.501 26 E N 3.565 123.802 120.200 0.061 0.000 2.463 26 E HA 0.099 4.448 4.350 -0.000 0.000 0.193 26 E C 0.148 176.753 176.600 0.008 0.000 1.041 26 E CA -0.318 56.108 56.400 0.043 0.000 0.879 26 E CB 0.309 30.050 29.700 0.069 0.000 0.997 26 E HN 0.442 nan 8.360 nan 0.000 0.478 27 L N 1.647 122.867 121.223 -0.004 0.000 4.496 27 L HA -0.209 4.131 4.340 -0.000 0.000 0.419 27 L C 0.118 176.946 176.870 -0.071 0.000 1.139 27 L CA 1.519 56.341 54.840 -0.030 0.000 0.975 27 L CB -1.816 40.228 42.059 -0.024 0.000 2.099 27 L HN 0.390 nan 8.230 nan 0.000 0.818 28 D N -1.728 118.626 120.400 -0.077 0.000 2.501 28 D HA 0.155 4.795 4.640 -0.000 0.000 0.226 28 D C 1.170 177.353 176.300 -0.194 0.000 1.198 28 D CA -0.255 53.665 54.000 -0.133 0.000 0.830 28 D CB 0.115 40.874 40.800 -0.069 0.000 1.014 28 D HN 0.407 nan 8.370 nan 0.000 0.496 29 R N 0.049 120.446 120.500 -0.171 0.000 2.629 29 R HA 0.144 4.484 4.340 -0.000 0.000 0.408 29 R C -0.223 176.064 176.300 -0.021 0.000 1.057 29 R CA -0.572 55.470 56.100 -0.097 0.000 1.119 29 R CB -0.068 30.228 30.300 -0.006 0.000 1.403 29 R HN 0.156 nan 8.270 nan 0.000 0.576 30 H N -1.217 117.855 119.070 0.004 0.000 2.958 30 H HA -0.162 4.394 4.556 -0.000 0.000 0.274 30 H C -0.366 174.966 175.328 0.007 0.000 1.184 30 H CA 1.177 57.226 56.048 0.003 0.000 1.143 30 H CB -1.462 28.298 29.762 -0.004 0.000 1.297 30 H HN 0.179 nan 8.280 nan 0.000 0.356 31 S N 1.304 117.045 115.700 0.068 0.000 2.513 31 S HA 0.515 4.984 4.470 -0.000 0.000 0.299 31 S C -2.245 172.377 174.600 0.036 0.000 1.087 31 S CA -1.206 57.033 58.200 0.066 0.000 1.012 31 S CB 2.215 65.458 63.200 0.073 0.000 1.044 31 S HN 0.077 nan 8.310 nan 0.000 0.485 32 P HA 0.352 nan 4.420 nan 0.000 0.276 32 P C -1.409 175.930 177.300 0.064 0.000 1.244 32 P CA -0.617 62.511 63.100 0.048 0.000 0.801 32 P CB 0.537 32.237 31.700 0.000 0.000 1.006 33 K N 2.023 122.466 120.400 0.071 0.000 2.339 33 K HA 0.436 4.756 4.320 -0.000 0.000 0.264 33 K C -0.806 175.846 176.600 0.086 0.000 0.986 33 K CA -0.451 55.878 56.287 0.069 0.000 0.866 33 K CB -0.302 32.230 32.500 0.053 0.000 1.103 33 K HN 0.327 nan 8.250 nan 0.000 0.441 34 I N 6.338 126.968 120.570 0.102 0.000 2.304 34 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 34 I C -0.357 175.828 176.117 0.114 0.000 1.018 34 I CA -0.669 60.722 61.300 0.152 0.000 1.260 34 I CB 0.782 38.897 38.000 0.192 0.000 1.390 34 I HN 0.394 nan 8.210 nan 0.000 0.475 35 L N 6.971 128.268 121.223 0.123 0.000 2.268 35 L HA 0.347 4.687 4.340 -0.000 0.000 0.289 35 L C 0.019 176.954 176.870 0.109 0.000 1.064 35 L CA -0.534 54.362 54.840 0.093 0.000 0.824 35 L CB 0.322 42.429 42.059 0.080 0.000 1.202 35 L HN 0.443 nan 8.230 nan 0.000 0.433 36 K N 3.051 123.496 120.400 0.073 0.000 2.268 36 K HA 0.270 4.590 4.320 -0.000 0.000 0.276 36 K C 0.297 176.921 176.600 0.039 0.000 1.080 36 K CA -0.045 56.275 56.287 0.055 0.000 0.910 36 K CB 0.476 32.972 32.500 -0.006 0.000 1.163 36 K HN 0.394 nan 8.250 nan 0.000 0.465 37 N N 1.985 120.720 118.700 0.058 0.000 2.193 37 N HA 0.099 4.839 4.740 -0.000 0.000 0.210 37 N C -0.285 175.260 175.510 0.059 0.000 1.215 37 N CA -0.101 52.982 53.050 0.054 0.000 0.901 37 N CB 0.777 39.305 38.487 0.069 0.000 1.060 37 N HN 0.507 nan 8.380 nan 0.000 0.508 38 A N 1.165 124.015 122.820 0.049 0.000 2.448 38 A HA 0.175 4.495 4.320 -0.000 0.000 0.239 38 A C 1.183 178.778 177.584 0.019 0.000 1.080 38 A CA -0.373 51.699 52.037 0.059 0.000 0.779 38 A CB -0.205 18.790 19.000 -0.008 0.000 1.026 38 A HN 0.281 nan 8.150 nan 0.000 0.499 39 F N 1.171 121.133 119.950 0.019 0.000 2.307 39 F HA 0.014 4.541 4.527 -0.000 0.000 0.301 39 F C 0.919 176.718 175.800 -0.001 0.000 1.076 39 F CA 0.550 58.555 58.000 0.010 0.000 1.383 39 F CB -0.951 38.056 39.000 0.013 0.000 1.055 39 F HN 0.381 nan 8.300 nan 0.000 0.526 40 S N 0.387 115.526 115.700 -0.936 0.000 2.621 40 S HA 0.630 5.100 4.470 -0.000 0.000 0.302 40 S C -0.271 174.079 174.600 -0.417 0.000 1.093 40 S CA -1.082 56.621 58.200 -0.828 0.000 1.017 40 S CB 1.733 64.202 63.200 -1.218 0.000 1.077 40 S HN 0.275 nan 8.310 nan 0.000 0.517 44 G N 1.149 110.042 108.800 0.156 0.000 2.608 44 G HA2 0.542 4.502 3.960 -0.000 0.000 0.291 44 G HA3 0.542 4.502 3.960 -0.000 0.000 0.291 44 G C -2.107 172.887 174.900 0.157 0.000 1.425 44 G CA -1.103 44.072 45.100 0.125 0.000 0.787 44 G HN 0.688 nan 8.290 nan 0.000 0.484 45 L N 0.917 122.262 121.223 0.203 0.000 2.578 45 L HA 0.397 4.736 4.340 -0.000 0.000 0.279 45 L C 1.547 178.517 176.870 0.167 0.000 1.227 45 L CA 2.866 57.803 54.840 0.162 0.000 0.900 45 L CB 0.585 42.734 42.059 0.151 0.000 1.144 45 L HN 1.916 nan 8.230 nan 0.000 0.496 46 G N 2.365 111.243 108.800 0.129 0.000 2.339 46 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.209 46 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.209 46 G C 0.017 174.990 174.900 0.122 0.000 1.015 46 G CA 0.005 45.176 45.100 0.119 0.000 0.635 46 G HN 0.621 nan 8.290 nan 0.000 0.499 47 D N 1.237 121.725 120.400 0.148 0.000 2.350 47 D HA 0.596 5.236 4.640 -0.000 0.000 0.249 47 D C 0.506 176.915 176.300 0.182 0.000 1.119 47 D CA 0.413 54.529 54.000 0.193 0.000 0.886 47 D CB 1.418 42.414 40.800 0.327 0.000 1.195 47 D HN 0.376 nan 8.370 nan 0.000 0.437 48 L N 1.093 122.421 121.223 0.174 0.000 2.381 48 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 48 L C -0.575 176.383 176.870 0.147 0.000 0.997 48 L CA -1.024 53.904 54.840 0.146 0.000 0.818 48 L CB 2.389 44.510 42.059 0.104 0.000 1.310 48 L HN 0.008 nan 8.230 nan 0.000 0.416 49 V N 2.602 122.583 119.914 0.111 0.000 2.380 49 V HA 0.262 4.382 4.120 -0.000 0.000 0.268 49 V C -2.356 173.787 176.094 0.083 0.000 1.008 49 V CA -1.453 60.887 62.300 0.068 0.000 0.823 49 V CB 1.146 32.941 31.823 -0.047 0.000 1.053 49 V HN 0.541 nan 8.190 nan 0.000 0.446 50 P HA 0.356 nan 4.420 nan 0.000 0.268 50 P C -0.734 176.622 177.300 0.093 0.000 1.205 50 P CA 0.225 63.349 63.100 0.039 0.000 0.771 50 P CB 0.359 32.056 31.700 -0.004 0.000 0.858 51 F N -1.296 118.568 119.950 -0.142 0.000 2.686 51 F HA 0.824 5.351 4.527 -0.000 0.000 0.311 51 F C -1.191 174.534 175.800 -0.126 0.000 1.128 51 F CA -0.920 56.988 58.000 -0.152 0.000 0.946 51 F CB 1.680 40.530 39.000 -0.250 0.000 1.336 51 F HN 0.275 nan 8.300 nan 0.000 0.457 52 T N 1.962 116.514 114.554 -0.004 0.000 3.395 52 T HA 0.446 4.796 4.350 -0.000 0.000 0.330 52 T C -1.937 172.802 174.700 0.066 0.000 1.076 52 T CA -0.576 61.485 62.100 -0.066 0.000 1.070 52 T CB 0.698 69.498 68.868 -0.113 0.000 1.119 52 T HN 0.826 nan 8.240 nan 0.000 0.462 53 N N 2.828 121.585 118.700 0.096 0.000 2.545 53 N HA 0.550 5.290 4.740 -0.000 0.000 0.289 53 N C -0.772 174.768 175.510 0.050 0.000 1.279 53 N CA -0.795 52.312 53.050 0.096 0.000 0.824 53 N CB 1.678 40.255 38.487 0.149 0.000 1.395 53 N HN 0.571 nan 8.380 nan 0.000 0.526 54 K N 0.376 120.808 120.400 0.055 0.000 2.118 54 K HA 0.446 4.766 4.320 -0.000 0.000 0.264 54 K C -0.792 175.787 176.600 -0.034 0.000 1.000 54 K CA -0.522 55.743 56.287 -0.036 0.000 0.929 54 K CB 0.911 33.373 32.500 -0.063 0.000 1.021 54 K HN 0.216 nan 8.250 nan 0.000 0.463 55 L N 2.873 123.978 121.223 -0.197 0.000 2.385 55 L HA 0.418 4.758 4.340 -0.000 0.000 0.273 55 L C -1.701 175.014 176.870 -0.260 0.000 0.990 55 L CA -0.396 54.387 54.840 -0.095 0.000 0.821 55 L CB 0.977 42.960 42.059 -0.127 0.000 1.279 55 L HN 0.499 nan 8.230 nan 0.000 0.412 56 Y N 0.839 121.236 120.300 0.162 0.000 2.562 56 Y HA 0.604 5.154 4.550 -0.000 0.000 0.343 56 Y C 0.712 176.759 175.900 0.245 0.000 1.025 56 Y CA -0.653 57.551 58.100 0.174 0.000 1.082 56 Y CB 1.765 40.327 38.460 0.170 0.000 1.264 56 Y HN 0.692 nan 8.280 nan 0.000 0.478 57 T N -1.987 112.807 114.554 0.399 0.000 2.855 57 T HA 0.125 4.475 4.350 -0.000 0.000 0.314 57 T C 1.401 176.360 174.700 0.432 0.000 1.077 57 T CA -0.007 62.305 62.100 0.354 0.000 1.095 57 T CB 0.776 69.807 68.868 0.272 0.000 0.987 57 T HN 0.912 nan 8.240 nan 0.000 0.546 58 G N 1.052 110.081 108.800 0.381 0.000 2.432 58 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 58 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 58 G C 1.054 176.235 174.900 0.468 0.000 1.135 58 G CA 0.833 46.219 45.100 0.476 0.000 0.767 58 G HN 0.952 nan 8.290 nan 0.000 0.550 59 D N -0.134 120.441 120.400 0.293 0.000 2.349 59 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 59 D C 1.564 177.944 176.300 0.133 0.000 1.029 59 D CA -0.333 53.782 54.000 0.191 0.000 0.879 59 D CB -0.308 40.572 40.800 0.133 0.000 0.906 59 D HN 0.321 nan 8.370 nan 0.000 0.528 60 L N -1.537 119.791 121.223 0.174 0.000 4.813 60 L HA -0.334 4.006 4.340 -0.000 0.000 0.434 60 L C 1.490 178.381 176.870 0.034 0.000 1.106 60 L CA 1.116 55.982 54.840 0.044 0.000 0.991 60 L CB -1.283 40.673 42.059 -0.170 0.000 2.005 60 L HN 0.116 nan 8.230 nan 0.000 0.817 61 K N -0.073 120.384 120.400 0.094 0.000 2.243 61 K HA 0.087 4.407 4.320 -0.000 0.000 0.201 61 K C 0.475 177.146 176.600 0.117 0.000 1.051 61 K CA 0.816 57.150 56.287 0.078 0.000 0.970 61 K CB 0.203 32.749 32.500 0.076 0.000 0.755 61 K HN 0.274 nan 8.250 nan 0.000 0.465 62 K N 0.971 121.484 120.400 0.189 0.000 2.468 62 K HA 0.263 4.583 4.320 -0.000 0.000 0.252 62 K C -1.036 175.727 176.600 0.272 0.000 0.932 62 K CA -1.028 55.376 56.287 0.194 0.000 0.794 62 K CB 2.338 34.936 32.500 0.163 0.000 1.241 62 K HN -0.197 nan 8.250 nan 0.000 0.428 63 R N 1.751 122.337 120.500 0.143 0.000 2.370 63 R HA 0.037 4.377 4.340 -0.000 0.000 0.309 63 R C 0.621 176.889 176.300 -0.054 0.000 1.059 63 R CA 0.114 56.120 56.100 -0.156 0.000 0.981 63 R CB 0.359 30.428 30.300 -0.384 0.000 0.972 63 R HN 0.584 nan 8.270 nan 0.000 0.437 64 V N 1.626 121.517 119.914 -0.038 0.000 3.085 64 V HA 0.582 4.702 4.120 -0.000 0.000 0.245 64 V C 0.840 176.990 176.094 0.093 0.000 1.114 64 V CA 1.163 63.527 62.300 0.107 0.000 1.108 64 V CB -0.189 31.725 31.823 0.152 0.000 0.798 64 V HN 0.819 nan 8.190 nan 0.000 0.471 65 G N 1.154 109.934 108.800 -0.034 0.000 2.600 65 G HA2 0.387 4.347 3.960 -0.000 0.000 0.103 65 G HA3 0.387 4.347 3.960 -0.000 0.000 0.103 65 G C -1.260 173.610 174.900 -0.050 0.000 1.090 65 G CA -0.171 44.940 45.100 0.018 0.000 1.090 65 G HN 1.105 nan 8.290 nan 0.000 0.500 66 I N -1.267 119.295 120.570 -0.013 0.000 3.102 66 I HA 0.805 4.975 4.170 -0.000 0.000 0.310 66 I C -0.132 175.983 176.117 -0.003 0.000 1.246 66 I CA -0.779 60.514 61.300 -0.012 0.000 0.979 66 I CB 2.162 40.155 38.000 -0.012 0.000 1.267 66 I HN 0.748 nan 8.210 nan 0.000 0.451 67 T N 0.848 115.369 114.554 -0.056 0.000 2.934 67 T HA 0.881 5.231 4.350 -0.000 0.000 0.283 67 T C -0.251 174.373 174.700 -0.127 0.000 1.005 67 T CA -0.524 61.493 62.100 -0.139 0.000 1.041 67 T CB 1.690 70.478 68.868 -0.134 0.000 1.042 67 T HN 1.275 nan 8.240 nan 0.000 0.505 68 A N 0.430 123.136 122.820 -0.190 0.000 2.491 68 A HA 0.907 5.227 4.320 -0.000 0.000 0.293 68 A C 0.080 177.404 177.584 -0.433 0.000 1.047 68 A CA -0.107 51.729 52.037 -0.335 0.000 0.735 68 A CB 1.151 20.092 19.000 -0.099 0.000 1.281 68 A HN 1.822 nan 8.150 nan 0.000 0.398 69 G N -0.309 108.007 108.800 -0.807 0.000 2.452 69 G HA2 0.578 4.538 3.960 -0.000 0.000 0.224 69 G HA3 0.578 4.538 3.960 -0.000 0.000 0.224 69 G C -2.221 172.377 174.900 -0.504 0.000 1.208 69 G CA 0.170 44.980 45.100 -0.484 0.000 0.946 69 G HN 1.906 nan 8.290 nan 0.000 0.481 70 L N -0.074 121.086 121.223 -0.104 0.000 2.436 70 L HA 0.792 5.132 4.340 -0.000 0.000 0.268 70 L C -0.809 176.157 176.870 0.161 0.000 0.974 70 L CA -0.558 54.320 54.840 0.064 0.000 0.826 70 L CB 1.764 43.849 42.059 0.044 0.000 1.291 70 L HN 0.743 nan 8.230 nan 0.000 0.406 71 C N 4.284 123.632 119.300 0.079 0.000 2.273 71 C HA 0.670 5.130 4.460 -0.000 0.000 0.328 71 C C 0.012 175.076 174.990 0.123 0.000 1.275 71 C CA -0.782 58.189 59.018 -0.078 0.000 1.704 71 C CB 0.877 28.209 27.740 -0.680 0.000 2.326 71 C HN 0.547 nan 8.230 nan 0.000 0.517 72 V N 5.738 125.769 119.914 0.196 0.000 2.350 72 V HA 0.217 4.337 4.120 -0.000 0.000 0.276 72 V C 0.235 176.457 176.094 0.213 0.000 1.028 72 V CA -0.311 62.102 62.300 0.188 0.000 0.860 72 V CB 1.271 33.176 31.823 0.138 0.000 0.990 72 V HN 0.708 nan 8.190 nan 0.000 0.453 73 V N 6.704 126.700 119.914 0.137 0.000 2.585 73 V HA 0.091 4.211 4.120 -0.000 0.000 0.296 73 V C 1.062 177.135 176.094 -0.035 0.000 1.035 73 V CA 0.299 62.525 62.300 -0.124 0.000 1.084 73 V CB 0.927 32.650 31.823 -0.167 0.000 0.953 73 V HN 0.671 nan 8.190 nan 0.000 0.483 74 I N 2.569 123.093 120.570 -0.077 0.000 2.947 74 I HA 0.236 4.406 4.170 -0.000 0.000 0.263 74 I C 0.910 177.044 176.117 0.028 0.000 1.130 74 I CA 0.912 62.217 61.300 0.009 0.000 1.448 74 I CB -0.151 37.868 38.000 0.031 0.000 1.222 74 I HN 0.902 nan 8.210 nan 0.000 0.453 75 E N 0.010 120.207 120.200 -0.005 0.000 2.396 75 E HA 0.173 4.523 4.350 -0.000 0.000 0.280 75 E C -1.275 175.362 176.600 0.061 0.000 1.065 75 E CA -0.660 55.779 56.400 0.066 0.000 0.831 75 E CB 1.587 31.330 29.700 0.071 0.000 1.272 75 E HN 0.058 nan 8.360 nan 0.000 0.443 76 H N 0.571 119.660 119.070 0.031 0.000 2.582 76 H HA 0.414 4.970 4.556 -0.000 0.000 0.345 76 H C -0.817 174.518 175.328 0.012 0.000 1.104 76 H CA -0.088 55.975 56.048 0.025 0.000 1.390 76 H CB 1.293 31.080 29.762 0.042 0.000 1.461 76 H HN 0.271 nan 8.280 nan 0.000 0.551 77 V N 9.193 128.773 119.914 -0.557 0.000 2.235 77 V HA 0.162 4.281 4.120 -0.000 0.000 0.266 77 V C -1.678 174.050 176.094 -0.610 0.000 1.055 77 V CA -1.107 60.927 62.300 -0.443 0.000 0.844 77 V CB 1.039 32.635 31.823 -0.379 0.000 1.097 77 V HN 0.848 nan 8.190 nan 0.000 0.453 78 P HA -0.114 nan 4.420 nan 0.000 0.218 78 P C 1.077 178.274 177.300 -0.172 0.000 1.149 78 P CA 1.094 64.065 63.100 -0.215 0.000 0.817 78 P CB 0.629 32.350 31.700 0.034 0.000 0.785 79 E N 0.195 120.284 120.200 -0.185 0.000 2.204 79 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 79 E C 1.567 178.034 176.600 -0.221 0.000 0.990 79 E CA 1.067 57.370 56.400 -0.161 0.000 0.821 79 E CB -0.417 29.199 29.700 -0.140 0.000 0.750 79 E HN 0.259 nan 8.360 nan 0.000 0.477 80 K N 0.129 120.306 120.400 -0.371 0.000 2.387 80 K HA 0.160 4.480 4.320 -0.000 0.000 0.203 80 K C -0.303 176.095 176.600 -0.336 0.000 1.030 80 K CA -0.142 55.860 56.287 -0.475 0.000 1.099 80 K CB 0.768 32.596 32.500 -1.120 0.000 0.863 80 K HN -0.085 nan 8.250 nan 0.000 0.529 81 K N 0.741 120.996 120.400 -0.240 0.000 3.278 81 K HA -0.203 4.117 4.320 -0.000 0.000 0.270 81 K C 0.260 176.813 176.600 -0.078 0.000 0.955 81 K CA 0.831 57.056 56.287 -0.103 0.000 0.723 81 K CB -1.351 31.135 32.500 -0.024 0.000 1.382 81 K HN 0.542 nan 8.250 nan 0.000 0.461 82 G N -0.728 107.957 108.800 -0.191 0.000 2.619 82 G HA2 0.603 4.563 3.960 -0.000 0.000 0.305 82 G HA3 0.603 4.563 3.960 -0.000 0.000 0.305 82 G C -1.637 173.256 174.900 -0.011 0.000 1.330 82 G CA -0.917 44.190 45.100 0.012 0.000 0.789 82 G HN -0.009 nan 8.290 nan 0.000 0.487 83 E N -0.155 120.137 120.200 0.153 0.000 2.277 83 E HA 0.477 4.827 4.350 -0.000 0.000 0.266 83 E C -0.754 175.864 176.600 0.030 0.000 0.901 83 E CA -0.952 55.444 56.400 -0.007 0.000 0.782 83 E CB 2.826 32.343 29.700 -0.306 0.000 1.228 83 E HN 0.590 nan 8.360 nan 0.000 0.424 84 R N 1.960 122.415 120.500 -0.074 0.000 2.255 84 R HA 0.464 4.804 4.340 -0.000 0.000 0.326 84 R C -1.132 175.047 176.300 -0.201 0.000 0.986 84 R CA -0.281 55.806 56.100 -0.023 0.000 0.847 84 R CB 0.377 30.709 30.300 0.054 0.000 1.111 84 R HN 0.304 nan 8.270 nan 0.000 0.452 85 F N 1.521 121.504 119.950 0.056 0.000 2.523 85 F HA 0.320 4.847 4.527 -0.000 0.000 0.329 85 F C 0.117 175.963 175.800 0.077 0.000 1.061 85 F CA -0.842 57.170 58.000 0.019 0.000 0.967 85 F CB 1.822 40.774 39.000 -0.080 0.000 1.218 85 F HN 0.464 nan 8.300 nan 0.000 0.480 86 E N 1.429 121.793 120.200 0.273 0.000 2.145 86 E HA 0.672 5.022 4.350 -0.000 0.000 0.270 86 E C -1.456 175.279 176.600 0.225 0.000 0.906 86 E CA -0.528 56.006 56.400 0.223 0.000 0.761 86 E CB 1.314 31.110 29.700 0.162 0.000 1.116 86 E HN 0.673 nan 8.360 nan 0.000 0.408 87 A N 3.536 126.518 122.820 0.270 0.000 2.342 87 A HA 0.724 5.044 4.320 -0.000 0.000 0.323 87 A C -0.749 177.071 177.584 0.394 0.000 1.125 87 A CA -0.670 51.555 52.037 0.314 0.000 0.785 87 A CB 1.511 20.750 19.000 0.398 0.000 1.221 87 A HN 0.571 nan 8.150 nan 0.000 0.463 88 T N 2.955 117.742 114.554 0.388 0.000 2.906 88 T HA 0.625 4.975 4.350 -0.000 0.000 0.302 88 T C -1.216 173.716 174.700 0.387 0.000 1.002 88 T CA -0.105 62.184 62.100 0.316 0.000 0.988 88 T CB 0.139 69.118 68.868 0.184 0.000 0.972 88 T HN 0.835 nan 8.240 nan 0.000 0.447 89 Y N -0.459 119.903 120.300 0.102 0.000 2.713 89 Y HA 0.814 5.364 4.550 -0.000 0.000 0.335 89 Y C -0.974 174.943 175.900 0.029 0.000 1.222 89 Y CA -1.444 56.656 58.100 0.000 0.000 1.061 89 Y CB 0.571 39.002 38.460 -0.047 0.000 1.314 89 Y HN 0.367 nan 8.280 nan 0.000 0.453 90 S N 0.509 116.223 115.700 0.024 0.000 2.600 90 S HA 0.768 5.238 4.470 -0.000 0.000 0.300 90 S C -1.689 172.739 174.600 -0.287 0.000 1.087 90 S CA -0.721 57.417 58.200 -0.103 0.000 0.965 90 S CB 1.186 64.225 63.200 -0.267 0.000 1.089 90 S HN 0.481 nan 8.310 nan 0.000 0.496 91 F N 1.623 121.347 119.950 -0.377 0.000 2.449 91 F HA 0.469 4.996 4.527 -0.000 0.000 0.342 91 F C -0.834 174.661 175.800 -0.508 0.000 1.127 91 F CA -0.680 57.110 58.000 -0.350 0.000 0.975 91 F CB 0.971 39.808 39.000 -0.270 0.000 1.146 91 F HN 0.465 nan 8.300 nan 0.000 0.444 92 Y N 2.918 123.178 120.300 -0.065 0.000 2.330 92 Y HA 0.411 4.961 4.550 -0.000 0.000 0.336 92 Y C -0.434 175.401 175.900 -0.108 0.000 1.036 92 Y CA -0.850 57.271 58.100 0.034 0.000 1.125 92 Y CB 0.978 39.440 38.460 0.003 0.000 1.194 92 Y HN 0.470 nan 8.280 nan 0.000 0.469 93 F N 2.144 122.286 119.950 0.319 0.000 2.739 93 F HA 0.423 4.950 4.527 -0.000 0.000 0.345 93 F C 1.114 177.128 175.800 0.357 0.000 1.373 93 F CA -0.303 57.906 58.000 0.350 0.000 1.160 93 F CB 0.303 39.568 39.000 0.442 0.000 1.137 93 F HN 0.842 nan 8.300 nan 0.000 0.524 94 G N 0.865 109.878 108.800 0.356 0.000 2.611 94 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.301 94 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.301 94 G C 0.833 175.828 174.900 0.159 0.000 1.233 94 G CA 0.700 45.920 45.100 0.199 0.000 0.993 94 G HN 0.339 nan 8.290 nan 0.000 0.553 95 D N -0.071 120.327 120.400 -0.002 0.000 2.363 95 D HA 0.083 4.722 4.640 -0.000 0.000 0.220 95 D C 2.038 178.324 176.300 -0.024 0.000 0.994 95 D CA 0.882 54.851 54.000 -0.052 0.000 0.890 95 D CB -0.107 40.601 40.800 -0.153 0.000 0.906 95 D HN 0.455 nan 8.370 nan 0.000 0.530 96 Y N 0.888 121.276 120.300 0.147 0.000 2.293 96 Y HA 0.100 4.650 4.550 -0.000 0.000 0.291 96 Y C 2.001 177.964 175.900 0.106 0.000 1.137 96 Y CA 0.945 59.086 58.100 0.068 0.000 1.202 96 Y CB -0.139 38.355 38.460 0.058 0.000 0.990 96 Y HN 0.039 nan 8.280 nan 0.000 0.537 97 G N -1.098 107.970 108.800 0.447 0.000 2.265 97 G HA2 0.118 4.078 3.960 -0.000 0.000 0.246 97 G HA3 0.118 4.078 3.960 -0.000 0.000 0.246 97 G C -1.397 173.871 174.900 0.613 0.000 1.299 97 G CA -0.482 44.897 45.100 0.465 0.000 1.117 97 G HN 0.599 nan 8.290 nan 0.000 0.485 98 H N -1.769 117.502 119.070 0.336 0.000 3.008 98 H HA 0.830 5.386 4.556 -0.000 0.000 0.354 98 H C -1.232 173.947 175.328 -0.249 0.000 1.252 98 H CA -1.190 54.842 56.048 -0.027 0.000 1.117 98 H CB 1.465 30.987 29.762 -0.400 0.000 1.857 98 H HN 0.644 nan 8.280 nan 0.000 0.547 99 L N 1.753 122.705 121.223 -0.453 0.000 2.346 99 L HA 0.604 4.944 4.340 -0.000 0.000 0.274 99 L C -0.516 176.304 176.870 -0.084 0.000 1.007 99 L CA -0.755 53.789 54.840 -0.492 0.000 0.818 99 L CB 2.276 43.826 42.059 -0.848 0.000 1.284 99 L HN 0.698 nan 8.230 nan 0.000 0.424 100 S N 1.414 117.087 115.700 -0.046 0.000 2.532 100 S HA 0.804 5.274 4.470 -0.000 0.000 0.301 100 S C -0.682 173.948 174.600 0.050 0.000 1.083 100 S CA -0.659 57.588 58.200 0.078 0.000 1.025 100 S CB 2.308 65.589 63.200 0.135 0.000 1.056 100 S HN 0.439 nan 8.310 nan 0.000 0.494 101 V N 0.683 120.615 119.914 0.030 0.000 3.078 101 V HA 0.806 4.926 4.120 -0.000 0.000 0.311 101 V C -1.353 174.775 176.094 0.058 0.000 1.138 101 V CA -0.752 61.558 62.300 0.016 0.000 1.007 101 V CB 1.896 33.688 31.823 -0.053 0.000 1.045 101 V HN 0.869 nan 8.190 nan 0.000 0.432 102 Q N 0.527 120.387 119.800 0.101 0.000 2.284 102 Q HA 0.704 5.044 4.340 -0.000 0.000 0.269 102 Q C -0.460 175.638 176.000 0.163 0.000 1.026 102 Q CA 0.284 56.176 55.803 0.147 0.000 0.831 102 Q CB 2.035 30.845 28.738 0.120 0.000 1.322 102 Q HN 1.879 nan 8.270 nan 0.000 0.419 103 G N 2.680 111.604 108.800 0.206 0.000 2.350 103 G HA2 0.166 4.126 3.960 -0.000 0.000 0.276 103 G HA3 0.166 4.126 3.960 -0.000 0.000 0.276 103 G C -3.241 171.799 174.900 0.233 0.000 1.313 103 G CA -0.706 44.509 45.100 0.192 0.000 0.903 103 G HN 0.445 nan 8.290 nan 0.000 0.490 104 P HA 0.404 nan 4.420 nan 0.000 0.284 104 P C -1.729 175.706 177.300 0.225 0.000 1.253 104 P CA -0.094 63.123 63.100 0.194 0.000 0.800 104 P CB 1.238 33.010 31.700 0.121 0.000 0.961 105 Y N 3.592 123.958 120.300 0.110 0.000 2.488 105 Y HA 0.405 4.955 4.550 -0.000 0.000 0.330 105 Y C -0.889 175.053 175.900 0.068 0.000 1.013 105 Y CA -0.730 57.415 58.100 0.074 0.000 1.304 105 Y CB 0.772 39.270 38.460 0.063 0.000 1.098 105 Y HN 0.154 nan 8.280 nan 0.000 0.498 106 L N 5.243 126.409 121.223 -0.095 0.000 2.287 106 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 106 L C 1.294 177.953 176.870 -0.351 0.000 1.022 106 L CA -0.486 54.169 54.840 -0.307 0.000 0.814 106 L CB 1.840 43.445 42.059 -0.756 0.000 1.217 106 L HN 0.702 nan 8.230 nan 0.000 0.420 107 T N -1.779 112.700 114.554 -0.125 0.000 3.051 107 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 107 T C 1.160 175.684 174.700 -0.293 0.000 1.127 107 T CA 1.156 63.155 62.100 -0.167 0.000 1.107 107 T CB -0.358 68.401 68.868 -0.182 0.000 0.898 107 T HN 0.688 nan 8.240 nan 0.000 0.517 108 Y N 1.095 121.286 120.300 -0.182 0.000 2.444 108 Y HA 0.540 5.090 4.550 -0.000 0.000 0.249 108 Y C 0.325 176.156 175.900 -0.115 0.000 1.134 108 Y CA -1.062 56.940 58.100 -0.163 0.000 1.261 108 Y CB 0.124 38.503 38.460 -0.135 0.000 1.143 108 Y HN 0.538 nan 8.280 nan 0.000 0.523 109 E N -0.818 119.136 120.200 -0.409 0.000 2.423 109 E HA 0.230 4.580 4.350 -0.000 0.000 0.280 109 E C -1.670 174.758 176.600 -0.287 0.000 1.030 109 E CA -1.037 55.220 56.400 -0.240 0.000 0.812 109 E CB 0.834 30.462 29.700 -0.120 0.000 1.313 109 E HN -0.100 nan 8.360 nan 0.000 0.456 110 D N 0.948 121.226 120.400 -0.204 0.000 2.378 110 D HA 0.307 4.947 4.640 -0.000 0.000 0.238 110 D C -0.158 176.003 176.300 -0.232 0.000 1.180 110 D CA 0.540 54.393 54.000 -0.245 0.000 0.895 110 D CB 1.136 41.808 40.800 -0.212 0.000 1.192 110 D HN 0.547 nan 8.370 nan 0.000 0.438 111 S N -0.487 115.035 115.700 -0.296 0.000 2.671 111 S HA 0.732 5.202 4.470 -0.000 0.000 0.277 111 S C -1.223 173.195 174.600 -0.304 0.000 1.165 111 S CA -0.972 57.125 58.200 -0.172 0.000 0.822 111 S CB 1.001 64.136 63.200 -0.109 0.000 1.150 111 S HN 0.249 nan 8.310 nan 0.000 0.479 112 F N 0.373 120.303 119.950 -0.034 0.000 2.507 112 F HA 0.692 5.219 4.527 -0.000 0.000 0.325 112 F C -0.683 175.125 175.800 0.014 0.000 1.116 112 F CA -0.697 57.294 58.000 -0.016 0.000 0.930 112 F CB 1.707 40.698 39.000 -0.014 0.000 1.146 112 F HN 0.417 nan 8.300 nan 0.000 0.447 113 L N 2.647 123.974 121.223 0.173 0.000 2.334 113 L HA 0.782 5.122 4.340 -0.000 0.000 0.270 113 L C 0.028 176.976 176.870 0.129 0.000 1.018 113 L CA -0.805 54.122 54.840 0.145 0.000 0.811 113 L CB 1.561 43.700 42.059 0.134 0.000 1.271 113 L HN 0.675 nan 8.230 nan 0.000 0.443 114 A N 2.344 125.235 122.820 0.117 0.000 2.401 114 A HA 0.547 4.867 4.320 -0.000 0.000 0.259 114 A C -0.127 177.512 177.584 0.093 0.000 1.103 114 A CA -0.259 51.841 52.037 0.105 0.000 0.789 114 A CB -0.274 18.783 19.000 0.096 0.000 1.035 114 A HN 0.625 nan 8.150 nan 0.000 0.491 115 I N 3.193 123.824 120.570 0.102 0.000 2.363 115 I HA 0.076 4.246 4.170 -0.000 0.000 0.292 115 I C 1.550 177.720 176.117 0.088 0.000 1.075 115 I CA 0.124 61.480 61.300 0.093 0.000 1.333 115 I CB 1.029 39.090 38.000 0.102 0.000 1.415 115 I HN 0.897 nan 8.210 nan 0.000 0.502 116 T N 1.482 116.076 114.554 0.068 0.000 3.067 116 T HA 0.388 4.738 4.350 -0.000 0.000 0.257 116 T C 0.780 175.513 174.700 0.054 0.000 1.105 116 T CA 0.267 62.408 62.100 0.067 0.000 1.104 116 T CB 0.374 69.284 68.868 0.070 0.000 0.925 116 T HN 0.806 nan 8.240 nan 0.000 0.498 117 G N -1.265 107.550 108.800 0.026 0.000 2.341 117 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 117 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 117 G C -0.773 174.065 174.900 -0.102 0.000 1.298 117 G CA -0.352 44.747 45.100 -0.001 0.000 0.868 117 G HN 0.783 nan 8.290 nan 0.000 0.540 118 G N -1.735 106.982 108.800 -0.137 0.000 2.645 118 G HA2 1.044 5.004 3.960 -0.000 0.000 0.292 118 G HA3 1.044 5.004 3.960 -0.000 0.000 0.292 118 G C -0.785 173.974 174.900 -0.235 0.000 1.415 118 G CA 0.562 45.478 45.100 -0.306 0.000 0.785 118 G HN 2.129 nan 8.290 nan 0.000 0.483 119 A N -1.857 120.810 122.820 -0.254 0.000 2.569 119 A HA 1.068 5.388 4.320 -0.000 0.000 0.290 119 A C 0.774 178.405 177.584 0.078 0.000 1.136 119 A CA 0.546 52.570 52.037 -0.021 0.000 0.710 119 A CB 1.074 20.137 19.000 0.105 0.000 1.303 119 A HN 2.758 nan 8.150 nan 0.000 0.413 120 G N -0.150 108.692 108.800 0.070 0.000 2.556 120 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.283 120 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.283 120 G C 1.133 175.992 174.900 -0.068 0.000 1.177 120 G CA 1.251 46.375 45.100 0.040 0.000 0.978 120 G HN 2.214 nan 8.290 nan 0.000 0.554 121 I N -1.903 118.544 120.570 -0.205 0.000 2.756 121 I HA 0.222 4.392 4.170 -0.000 0.000 0.262 121 I C 2.041 177.844 176.117 -0.522 0.000 1.225 121 I CA 1.799 62.856 61.300 -0.406 0.000 1.472 121 I CB -0.327 37.336 38.000 -0.562 0.000 1.094 121 I HN 0.213 nan 8.210 nan 0.000 0.454 122 F N 1.816 121.668 119.950 -0.163 0.000 2.693 122 F HA 0.295 4.822 4.527 -0.000 0.000 0.303 122 F C 1.230 176.930 175.800 -0.167 0.000 1.097 122 F CA -0.575 57.291 58.000 -0.222 0.000 1.330 122 F CB -0.527 38.280 39.000 -0.322 0.000 1.067 122 F HN 0.132 nan 8.300 nan 0.000 0.565 123 E N 0.775 120.974 120.200 -0.002 0.000 2.529 123 E HA 0.191 4.541 4.350 -0.000 0.000 0.259 123 E C 1.360 177.967 176.600 0.011 0.000 0.966 123 E CA 0.978 57.377 56.400 -0.001 0.000 0.937 123 E CB 0.207 29.902 29.700 -0.008 0.000 0.923 123 E HN 0.551 nan 8.360 nan 0.000 0.468 124 G N 2.572 111.392 108.800 0.033 0.000 2.176 124 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 124 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 124 G C 0.315 175.296 174.900 0.134 0.000 0.979 124 G CA 0.095 45.239 45.100 0.074 0.000 0.641 124 G HN 0.918 nan 8.290 nan 0.000 0.530 125 A N -0.005 122.861 122.820 0.077 0.000 2.540 125 A HA 0.617 4.937 4.320 -0.000 0.000 0.239 125 A C 0.025 177.704 177.584 0.158 0.000 1.061 125 A CA 1.134 53.204 52.037 0.055 0.000 0.758 125 A CB -0.083 18.908 19.000 -0.015 0.000 0.991 125 A HN 1.965 nan 8.150 nan 0.000 0.502 126 Y N -0.599 119.703 120.300 0.004 0.000 2.670 126 Y HA 0.774 5.324 4.550 -0.000 0.000 0.334 126 Y C 0.263 176.187 175.900 0.041 0.000 1.185 126 Y CA -0.528 57.582 58.100 0.018 0.000 1.053 126 Y CB 0.557 39.025 38.460 0.013 0.000 1.298 126 Y HN 1.911 nan 8.280 nan 0.000 0.459 127 G N 0.950 109.852 108.800 0.171 0.000 2.280 127 G HA2 0.333 4.292 3.960 -0.000 0.000 0.277 127 G HA3 0.333 4.292 3.960 -0.000 0.000 0.277 127 G C -1.964 173.013 174.900 0.128 0.000 1.288 127 G CA -0.409 44.745 45.100 0.090 0.000 1.075 127 G HN 1.245 nan 8.290 nan 0.000 0.480 128 Q N -1.621 118.269 119.800 0.149 0.000 2.484 128 Q HA 0.809 5.149 4.340 -0.000 0.000 0.285 128 Q C -1.484 174.662 176.000 0.242 0.000 1.097 128 Q CA -1.147 54.769 55.803 0.188 0.000 0.802 128 Q CB 2.910 31.758 28.738 0.182 0.000 1.444 128 Q HN 1.624 nan 8.270 nan 0.000 0.429 129 V N 0.670 120.664 119.914 0.134 0.000 2.638 129 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 129 V C -1.319 174.696 176.094 -0.133 0.000 1.052 129 V CA -0.719 61.482 62.300 -0.165 0.000 0.885 129 V CB 1.954 33.292 31.823 -0.808 0.000 0.999 129 V HN 0.833 nan 8.190 nan 0.000 0.424 130 K N 5.997 126.236 120.400 -0.268 0.000 2.227 130 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 130 K C -1.048 175.221 176.600 -0.552 0.000 1.041 130 K CA -0.541 55.351 56.287 -0.659 0.000 0.905 130 K CB 1.258 33.412 32.500 -0.576 0.000 1.068 130 K HN 0.775 nan 8.250 nan 0.000 0.470 131 L N 4.806 125.691 121.223 -0.563 0.000 2.287 131 L HA 0.309 4.649 4.340 -0.000 0.000 0.287 131 L C -1.159 175.389 176.870 -0.537 0.000 1.022 131 L CA -0.366 54.092 54.840 -0.636 0.000 0.814 131 L CB 1.161 42.938 42.059 -0.470 0.000 1.217 131 L HN 0.714 nan 8.230 nan 0.000 0.420 132 Q N 4.531 124.035 119.800 -0.493 0.000 2.325 132 Q HA 0.308 4.648 4.340 -0.000 0.000 0.270 132 Q C -1.269 174.587 176.000 -0.239 0.000 1.020 132 Q CA -0.500 55.137 55.803 -0.277 0.000 0.785 132 Q CB 2.572 31.253 28.738 -0.096 0.000 1.259 132 Q HN 0.551 nan 8.270 nan 0.000 0.452 133 Q N 2.894 122.574 119.800 -0.200 0.000 2.322 133 Q HA 0.237 4.577 4.340 -0.000 0.000 0.256 133 Q C -0.062 175.921 176.000 -0.028 0.000 0.960 133 Q CA 0.060 55.794 55.803 -0.115 0.000 0.934 133 Q CB 0.722 29.390 28.738 -0.116 0.000 1.200 133 Q HN 0.760 nan 8.270 nan 0.000 0.435 134 L N 2.747 123.985 121.223 0.025 0.000 2.269 134 L HA 0.262 4.602 4.340 -0.000 0.000 0.200 134 L C -0.119 176.787 176.870 0.060 0.000 1.069 134 L CA 0.176 55.043 54.840 0.046 0.000 0.804 134 L CB 0.608 42.719 42.059 0.086 0.000 0.987 134 L HN 0.345 nan 8.230 nan 0.000 0.468 135 V N -0.552 119.412 119.914 0.083 0.000 2.524 135 V HA 0.233 4.353 4.120 -0.000 0.000 0.297 135 V C -1.167 175.012 176.094 0.142 0.000 1.035 135 V CA -0.739 61.618 62.300 0.096 0.000 0.867 135 V CB 1.773 33.634 31.823 0.063 0.000 1.004 135 V HN 0.017 nan 8.190 nan 0.000 0.426 136 Y N 8.951 129.269 120.300 0.029 0.000 2.402 136 Y HA 0.510 5.060 4.550 -0.000 0.000 0.333 136 Y C -1.389 174.541 175.900 0.050 0.000 1.076 136 Y CA -1.826 56.299 58.100 0.042 0.000 1.299 136 Y CB 1.557 40.052 38.460 0.058 0.000 1.197 136 Y HN 0.516 nan 8.280 nan 0.000 0.517 137 P HA 0.122 nan 4.420 nan 0.000 0.278 137 P C 0.441 177.700 177.300 -0.069 0.000 1.502 137 P CA 0.267 63.187 63.100 -0.299 0.000 1.114 137 P CB 0.262 31.633 31.700 -0.548 0.000 1.541 138 T N -3.330 111.213 114.554 -0.018 0.000 3.037 138 T HA 0.226 4.576 4.350 -0.000 0.000 0.251 138 T C 0.659 175.407 174.700 0.080 0.000 1.079 138 T CA 0.198 62.310 62.100 0.021 0.000 1.067 138 T CB 0.040 68.915 68.868 0.011 0.000 0.948 138 T HN 0.010 nan 8.240 nan 0.000 0.496 139 K N 1.070 121.529 120.400 0.099 0.000 2.507 139 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 139 K C -1.522 175.171 176.600 0.155 0.000 0.943 139 K CA -0.494 55.885 56.287 0.153 0.000 0.808 139 K CB 2.464 35.042 32.500 0.130 0.000 1.142 139 K HN 0.143 nan 8.250 nan 0.000 0.426 140 L N 2.755 124.100 121.223 0.204 0.000 2.370 140 L HA 0.604 4.944 4.340 -0.000 0.000 0.266 140 L C -1.189 175.754 176.870 0.121 0.000 1.002 140 L CA -1.170 53.711 54.840 0.068 0.000 0.818 140 L CB 1.576 43.613 42.059 -0.035 0.000 1.325 140 L HN 0.518 nan 8.230 nan 0.000 0.418 141 F N 1.712 121.468 119.950 -0.324 0.000 2.529 141 F HA 0.611 5.137 4.527 -0.000 0.000 0.320 141 F C -1.360 174.128 175.800 -0.520 0.000 1.118 141 F CA -0.625 57.106 58.000 -0.448 0.000 0.915 141 F CB 1.189 39.893 39.000 -0.494 0.000 1.161 141 F HN 0.159 nan 8.300 nan 0.000 0.445 142 Y N 2.443 122.193 120.300 -0.916 0.000 2.446 142 Y HA 0.575 5.125 4.550 -0.000 0.000 0.345 142 Y C -0.185 175.070 175.900 -1.075 0.000 0.984 142 Y CA -0.939 56.665 58.100 -0.828 0.000 1.058 142 Y CB 2.508 40.606 38.460 -0.603 0.000 1.220 142 Y HN 0.469 nan 8.280 nan 0.000 0.455 143 T N 4.017 118.136 114.554 -0.726 0.000 2.892 143 T HA 0.405 4.755 4.350 -0.000 0.000 0.311 143 T C -0.970 173.282 174.700 -0.748 0.000 1.033 143 T CA -0.658 61.032 62.100 -0.684 0.000 0.991 143 T CB -0.242 68.260 68.868 -0.610 0.000 0.981 143 T HN 0.220 nan 8.240 nan 0.000 0.457 144 F N 2.392 122.012 119.950 -0.549 0.000 2.438 144 F HA 0.327 4.854 4.527 -0.000 0.000 0.356 144 F C 0.235 175.724 175.800 -0.518 0.000 1.099 144 F CA -0.734 57.004 58.000 -0.437 0.000 1.185 144 F CB 0.499 39.266 39.000 -0.387 0.000 1.115 144 F HN 0.545 nan 8.300 nan 0.000 0.526 145 Y N 4.465 124.795 120.300 0.050 0.000 2.907 145 Y HA 0.350 4.900 4.550 -0.000 0.000 0.332 145 Y C -0.150 175.723 175.900 -0.045 0.000 1.211 145 Y CA -0.518 57.585 58.100 0.005 0.000 1.387 145 Y CB -0.073 38.392 38.460 0.008 0.000 1.396 145 Y HN 0.340 nan 8.280 nan 0.000 0.519 146 L N 4.019 125.245 121.223 0.004 0.000 2.313 146 L HA 0.289 4.629 4.340 -0.000 0.000 0.282 146 L C -0.011 176.755 176.870 -0.175 0.000 1.092 146 L CA 0.007 54.796 54.840 -0.085 0.000 0.831 146 L CB 0.531 42.533 42.059 -0.094 0.000 1.159 146 L HN 0.436 nan 8.230 nan 0.000 0.442 147 K N 1.399 121.573 120.400 -0.377 0.000 2.238 147 K HA 0.655 4.974 4.320 -0.000 0.000 0.239 147 K C 0.718 177.015 176.600 -0.504 0.000 0.987 147 K CA -0.238 55.709 56.287 -0.568 0.000 0.857 147 K CB 1.825 33.688 32.500 -1.062 0.000 1.154 147 K HN 0.662 nan 8.250 nan 0.000 0.439 148 G N 0.494 109.171 108.800 -0.205 0.000 2.176 148 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.253 148 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.253 148 G C 0.039 174.954 174.900 0.026 0.000 0.979 148 G CA -0.212 44.936 45.100 0.081 0.000 0.641 148 G HN 0.345 nan 8.290 nan 0.000 0.530 149 L N 0.314 121.510 121.223 -0.044 0.000 2.439 149 L HA 0.470 4.810 4.340 -0.000 0.000 0.269 149 L C 2.039 178.876 176.870 -0.055 0.000 1.179 149 L CA 0.160 54.962 54.840 -0.064 0.000 0.828 149 L CB 0.798 42.790 42.059 -0.112 0.000 1.106 149 L HN 0.197 nan 8.230 nan 0.000 0.467 150 A N 2.889 125.671 122.820 -0.063 0.000 2.014 150 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 150 A C 0.794 178.342 177.584 -0.061 0.000 1.163 150 A CA 0.937 52.944 52.037 -0.050 0.000 0.652 150 A CB -0.191 18.780 19.000 -0.048 0.000 0.808 150 A HN 0.851 nan 8.150 nan 0.000 0.449 151 N N -0.370 118.276 118.700 -0.090 0.000 2.647 151 N HA 0.220 4.960 4.740 -0.000 0.000 0.266 151 N C -1.899 173.546 175.510 -0.109 0.000 1.373 151 N CA -0.695 52.302 53.050 -0.089 0.000 0.807 151 N CB 0.944 39.376 38.487 -0.090 0.000 1.513 151 N HN 0.005 nan 8.380 nan 0.000 0.505 152 D N 1.130 121.475 120.400 -0.091 0.000 2.488 152 D HA 0.102 4.742 4.640 -0.000 0.000 0.238 152 D C 0.412 176.627 176.300 -0.142 0.000 1.138 152 D CA 0.333 54.274 54.000 -0.098 0.000 0.873 152 D CB 0.717 41.475 40.800 -0.070 0.000 1.183 152 D HN 0.254 nan 8.370 nan 0.000 0.458 153 L N 4.010 125.133 121.223 -0.166 0.000 2.485 153 L HA 0.097 4.437 4.340 -0.000 0.000 0.275 153 L C -1.576 175.173 176.870 -0.203 0.000 1.207 153 L CA -1.300 53.398 54.840 -0.237 0.000 0.855 153 L CB -0.117 41.810 42.059 -0.220 0.000 1.114 153 L HN 0.227 nan 8.230 nan 0.000 0.485 154 P HA 0.003 nan 4.420 nan 0.000 0.268 154 P C 0.761 177.983 177.300 -0.129 0.000 1.205 154 P CA -0.121 62.868 63.100 -0.185 0.000 0.771 154 P CB 0.727 32.263 31.700 -0.273 0.000 0.858 155 L N 1.824 123.016 121.223 -0.052 0.000 2.131 155 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 155 L C 2.394 179.266 176.870 0.002 0.000 1.092 155 L CA 1.807 56.635 54.840 -0.020 0.000 0.759 155 L CB -0.833 41.227 42.059 0.002 0.000 0.903 155 L HN 0.523 nan 8.230 nan 0.000 0.435 156 E N 0.537 120.751 120.200 0.022 0.000 2.409 156 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 156 E C 1.895 178.533 176.600 0.064 0.000 1.024 156 E CA 0.768 57.208 56.400 0.067 0.000 0.861 156 E CB -0.096 29.680 29.700 0.126 0.000 0.788 156 E HN 0.551 nan 8.360 nan 0.000 0.521 157 L N 0.952 122.166 121.223 -0.015 0.000 2.554 157 L HA 0.115 4.455 4.340 -0.000 0.000 0.225 157 L C 1.513 178.395 176.870 0.019 0.000 1.104 157 L CA 0.943 55.783 54.840 0.001 0.000 0.866 157 L CB 0.271 42.246 42.059 -0.140 0.000 1.047 157 L HN 0.256 nan 8.230 nan 0.000 0.468 158 T N -3.261 111.295 114.554 0.003 0.000 3.228 158 T HA 0.269 4.619 4.350 -0.000 0.000 0.278 158 T C 0.842 175.565 174.700 0.038 0.000 1.014 158 T CA -0.261 61.846 62.100 0.011 0.000 0.904 158 T CB 0.164 69.018 68.868 -0.023 0.000 1.110 158 T HN 0.109 nan 8.240 nan 0.000 0.541 159 G N 1.333 110.170 108.800 0.061 0.000 2.484 159 G HA2 0.355 4.315 3.960 -0.000 0.000 0.235 159 G HA3 0.355 4.315 3.960 -0.000 0.000 0.235 159 G C 0.108 175.058 174.900 0.083 0.000 1.282 159 G CA -0.431 44.710 45.100 0.069 0.000 0.857 159 G HN 0.348 nan 8.290 nan 0.000 0.571 160 T N 4.575 119.172 114.554 0.071 0.000 2.822 160 T HA 0.152 4.501 4.350 -0.000 0.000 0.288 160 T C -1.677 173.090 174.700 0.111 0.000 0.991 160 T CA -0.195 61.953 62.100 0.079 0.000 1.176 160 T CB 0.510 69.413 68.868 0.058 0.000 0.951 160 T HN 0.409 nan 8.240 nan 0.000 0.526 161 P HA 0.125 nan 4.420 nan 0.000 0.269 161 P C -0.161 177.231 177.300 0.153 0.000 1.209 161 P CA -0.421 62.812 63.100 0.221 0.000 0.776 161 P CB 0.412 32.306 31.700 0.323 0.000 0.876 162 V N 5.395 125.413 119.914 0.174 0.000 2.529 162 V HA 0.042 4.162 4.120 -0.000 0.000 0.292 162 V C -1.767 174.328 176.094 0.001 0.000 1.028 162 V CA -0.951 61.391 62.300 0.070 0.000 1.074 162 V CB -0.309 31.522 31.823 0.014 0.000 0.958 162 V HN 0.577 nan 8.190 nan 0.000 0.481 163 P HA 0.131 nan 4.420 nan 0.000 0.264 163 P C -2.439 174.742 177.300 -0.198 0.000 1.193 163 P CA -0.930 62.089 63.100 -0.135 0.000 0.763 163 P CB -0.220 31.436 31.700 -0.073 0.000 0.810 164 P HA 0.055 nan 4.420 nan 0.000 0.267 164 P C -0.444 176.776 177.300 -0.133 0.000 1.209 164 P CA 0.373 63.274 63.100 -0.332 0.000 0.763 164 P CB 0.550 31.896 31.700 -0.590 0.000 0.816 165 S N 1.719 117.383 115.700 -0.061 0.000 2.656 165 S HA 0.346 4.816 4.470 -0.000 0.000 0.273 165 S C 0.714 175.303 174.600 -0.017 0.000 1.168 165 S CA -0.875 57.301 58.200 -0.040 0.000 0.817 165 S CB 1.556 64.727 63.200 -0.048 0.000 1.146 165 S HN 0.224 nan 8.310 nan 0.000 0.475 166 K N 0.128 120.521 120.400 -0.012 0.000 2.362 166 K HA 0.003 4.323 4.320 -0.000 0.000 0.200 166 K C 0.226 176.815 176.600 -0.019 0.000 1.046 166 K CA 1.336 57.622 56.287 -0.002 0.000 0.952 166 K CB -0.190 32.312 32.500 0.004 0.000 0.753 166 K HN 0.520 nan 8.250 nan 0.000 0.466 167 D N 0.966 121.343 120.400 -0.038 0.000 2.349 167 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 167 D C 0.545 176.793 176.300 -0.087 0.000 1.063 167 D CA 0.010 53.979 54.000 -0.053 0.000 0.847 167 D CB -0.048 40.724 40.800 -0.047 0.000 0.933 167 D HN 0.204 nan 8.370 nan 0.000 0.513 168 I N -0.334 120.165 120.570 -0.117 0.000 2.813 168 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 168 I C 0.116 176.101 176.117 -0.221 0.000 1.196 168 I CA 0.177 61.350 61.300 -0.211 0.000 1.421 168 I CB 0.597 38.383 38.000 -0.357 0.000 1.365 168 I HN -0.308 nan 8.210 nan 0.000 0.591 169 E N 4.655 124.699 120.200 -0.260 0.000 2.331 169 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 169 E C -2.650 173.747 176.600 -0.339 0.000 0.895 169 E CA -1.745 54.502 56.400 -0.255 0.000 0.753 169 E CB 1.676 31.272 29.700 -0.173 0.000 1.216 169 E HN 0.510 nan 8.360 nan 0.000 0.434 170 P HA 0.066 nan 4.420 nan 0.000 0.267 170 P C -0.437 176.677 177.300 -0.311 0.000 1.200 170 P CA -0.167 62.590 63.100 -0.571 0.000 0.772 170 P CB 0.370 31.391 31.700 -1.132 0.000 0.855 171 A N 4.896 127.592 122.820 -0.208 0.000 2.565 171 A HA 0.099 4.419 4.320 -0.000 0.000 0.237 171 A C -1.120 176.409 177.584 -0.091 0.000 1.053 171 A CA -0.550 51.421 52.037 -0.110 0.000 0.755 171 A CB -1.131 17.837 19.000 -0.052 0.000 0.980 171 A HN 0.409 nan 8.150 nan 0.000 0.506 172 P HA -0.227 nan 4.420 nan 0.000 0.216 172 P C 1.317 178.603 177.300 -0.024 0.000 1.150 172 P CA 1.721 64.793 63.100 -0.046 0.000 0.843 172 P CB 0.091 31.770 31.700 -0.035 0.000 0.787 173 E N -0.083 120.109 120.200 -0.015 0.000 2.153 173 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 173 E C 1.897 178.501 176.600 0.008 0.000 0.988 173 E CA 1.627 58.027 56.400 -0.000 0.000 0.811 173 E CB -1.166 28.538 29.700 0.006 0.000 0.746 173 E HN 0.184 nan 8.360 nan 0.000 0.466 174 A N 2.110 124.943 122.820 0.021 0.000 1.897 174 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 174 A C 2.192 179.848 177.584 0.121 0.000 1.181 174 A CA 1.285 53.373 52.037 0.084 0.000 0.620 174 A CB -0.291 18.807 19.000 0.164 0.000 0.821 174 A HN 0.115 nan 8.150 nan 0.000 0.443 175 K N -0.196 120.243 120.400 0.065 0.000 2.103 175 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 175 K C 1.962 178.585 176.600 0.037 0.000 1.048 175 K CA 1.257 57.585 56.287 0.067 0.000 0.930 175 K CB -0.275 32.223 32.500 -0.004 0.000 0.716 175 K HN 0.434 nan 8.250 nan 0.000 0.444 176 A N 0.770 123.598 122.820 0.013 0.000 2.208 176 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 176 A C 0.921 178.504 177.584 -0.001 0.000 1.161 176 A CA 0.187 52.228 52.037 0.007 0.000 0.782 176 A CB -0.344 18.659 19.000 0.004 0.000 0.816 176 A HN 0.402 nan 8.150 nan 0.000 0.477 177 L N -0.751 120.454 121.223 -0.031 0.000 4.040 177 L HA -0.181 4.159 4.340 -0.000 0.000 0.410 177 L C -0.538 176.319 176.870 -0.022 0.000 1.187 177 L CA 0.028 54.817 54.840 -0.084 0.000 0.956 177 L CB -1.993 40.035 42.059 -0.050 0.000 2.022 177 L HN 0.380 nan 8.230 nan 0.000 0.897 178 E N 0.105 120.301 120.200 -0.007 0.000 2.390 178 E HA 0.091 4.441 4.350 -0.000 0.000 0.261 178 E C -1.197 175.416 176.600 0.022 0.000 1.076 178 E CA -1.567 54.842 56.400 0.015 0.000 0.905 178 E CB 0.494 30.203 29.700 0.014 0.000 0.984 178 E HN 0.001 nan 8.360 nan 0.000 0.427 179 P HA -0.200 nan 4.420 nan 0.000 0.216 179 P C 1.311 178.640 177.300 0.048 0.000 1.153 179 P CA 1.880 65.011 63.100 0.052 0.000 0.858 179 P CB 0.126 31.855 31.700 0.048 0.000 0.789 180 S N -1.761 113.962 115.700 0.038 0.000 2.481 180 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 180 S C 1.865 176.490 174.600 0.042 0.000 0.996 180 S CA 1.048 59.272 58.200 0.040 0.000 0.942 180 S CB -1.275 61.944 63.200 0.032 0.000 0.768 180 S HN 0.227 nan 8.310 nan 0.000 0.520 181 G N 0.982 109.801 108.800 0.032 0.000 3.393 181 G HA2 0.472 4.432 3.960 -0.000 0.000 0.255 181 G HA3 0.472 4.432 3.960 -0.000 0.000 0.255 181 G C 0.031 174.941 174.900 0.016 0.000 1.097 181 G CA 0.287 45.407 45.100 0.033 0.000 0.780 181 G HN 0.799 nan 8.290 nan 0.000 0.540 182 V N -1.313 118.610 119.914 0.014 0.000 3.007 182 V HA 0.778 4.898 4.120 -0.000 0.000 0.311 182 V C -0.101 176.058 176.094 0.110 0.000 1.120 182 V CA -1.730 60.564 62.300 -0.011 0.000 0.980 182 V CB 1.860 33.593 31.823 -0.150 0.000 1.033 182 V HN 0.294 nan 8.190 nan 0.000 0.429 183 I N 0.545 121.219 120.570 0.173 0.000 2.764 183 I HA 0.599 4.769 4.170 -0.000 0.000 0.294 183 I C 0.756 176.997 176.117 0.207 0.000 1.045 183 I CA 0.024 61.450 61.300 0.210 0.000 1.340 183 I CB 1.513 39.691 38.000 0.296 0.000 1.436 183 I HN 0.855 nan 8.210 nan 0.000 0.567 184 S N 4.151 119.916 115.700 0.109 0.000 2.544 184 S HA -0.015 4.454 4.470 -0.000 0.000 0.290 184 S C 0.591 175.210 174.600 0.032 0.000 1.276 184 S CA 0.152 58.386 58.200 0.057 0.000 1.075 184 S CB -0.678 62.511 63.200 -0.018 0.000 0.849 184 S HN 0.916 nan 8.310 nan 0.000 0.494 185 N N 1.982 120.684 118.700 0.003 0.000 2.727 185 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 185 N C -0.365 175.070 175.510 -0.124 0.000 1.048 185 N CA 1.264 54.242 53.050 -0.121 0.000 0.714 185 N CB -2.293 36.135 38.487 -0.098 0.000 0.959 185 N HN 0.855 nan 8.380 nan 0.000 0.544 186 Y N -1.080 119.228 120.300 0.014 0.000 2.903 186 Y HA 0.124 4.674 4.550 -0.000 0.000 0.338 186 Y C 0.867 176.768 175.900 0.001 0.000 1.265 186 Y CA -0.461 57.653 58.100 0.024 0.000 1.532 186 Y CB 0.042 38.509 38.460 0.013 0.000 1.293 186 Y HN 0.044 nan 8.280 nan 0.000 0.609 187 T N 5.618 120.224 114.554 0.088 0.000 2.901 187 T HA 0.153 4.503 4.350 -0.000 0.000 0.301 187 T C -0.137 174.566 174.700 0.005 0.000 1.012 187 T CA -0.469 61.620 62.100 -0.019 0.000 1.135 187 T CB 0.279 69.164 68.868 0.029 0.000 0.936 187 T HN 0.828 nan 8.240 nan 0.000 0.539 188 N N 0.000 118.648 118.700 -0.087 0.000 1.763 188 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 188 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 188 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667