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 2wy3_1_C DATA FIRST_RESID 1 DATA SEQUENCE EPHSLRYNLM VLSQDESVQS GFLAEGHLDG QPFLRYDRQK RRAKPQGQWA DATA SEQUENCE EDVLGAETWD TETEDLTENG QDLRRTLTHI XXXXXXLHSL QEIRVcEIHE DATA SEQUENCE DSSTRGSRHF YYNGELFLSQ NLETQESTVP QSSRAQTLAM NVTNFWKXXA DATA SEQUENCE MKTKTHYRAM QADcLQKLQR YLKSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.265 176.600 -0.558 0.000 1.382 1 E CA 0.000 56.189 56.400 -0.352 0.000 0.976 1 E CB 0.000 29.627 29.700 -0.122 0.000 0.812 2 P HA 0.245 nan 4.420 nan 0.000 0.269 2 P C -0.819 176.215 177.300 -0.442 0.000 1.263 2 P CA 0.404 63.278 63.100 -0.376 0.000 0.813 2 P CB -0.324 31.205 31.700 -0.285 0.000 0.868 3 H N 1.239 120.224 119.070 -0.143 0.000 2.502 3 H HA 0.511 5.066 4.556 -0.000 0.000 0.338 3 H C 0.657 175.916 175.328 -0.115 0.000 1.155 3 H CA -0.263 55.718 56.048 -0.111 0.000 1.237 3 H CB 2.023 31.736 29.762 -0.081 0.000 1.534 3 H HN 0.442 nan 8.280 nan 0.000 0.523 4 S N 1.784 117.510 115.700 0.044 0.000 2.579 4 S HA 0.517 4.987 4.470 -0.000 0.000 0.272 4 S C -1.484 173.120 174.600 0.006 0.000 1.141 4 S CA -0.925 57.279 58.200 0.006 0.000 0.843 4 S CB 2.221 65.410 63.200 -0.019 0.000 1.122 4 S HN 0.329 nan 8.310 nan 0.000 0.468 5 L N 1.563 122.792 121.223 0.009 0.000 2.409 5 L HA 0.746 5.086 4.340 -0.000 0.000 0.272 5 L C -0.629 176.229 176.870 -0.021 0.000 0.980 5 L CA -0.438 54.392 54.840 -0.018 0.000 0.826 5 L CB 1.819 43.880 42.059 0.002 0.000 1.268 5 L HN 0.998 nan 8.230 nan 0.000 0.407 6 R N 3.907 124.368 120.500 -0.065 0.000 2.532 6 R HA 0.554 4.894 4.340 -0.000 0.000 0.297 6 R C -1.896 174.343 176.300 -0.101 0.000 0.984 6 R CA -0.467 55.625 56.100 -0.013 0.000 0.884 6 R CB 1.190 31.510 30.300 0.033 0.000 1.182 6 R HN 0.630 nan 8.270 nan 0.000 0.442 7 Y N 2.211 122.617 120.300 0.177 0.000 2.387 7 Y HA 0.360 4.910 4.550 -0.000 0.000 0.336 7 Y C 0.144 176.107 175.900 0.105 0.000 1.067 7 Y CA -0.811 57.384 58.100 0.157 0.000 1.114 7 Y CB 1.873 40.407 38.460 0.122 0.000 1.208 7 Y HN 0.540 nan 8.280 nan 0.000 0.458 8 N N 3.131 121.987 118.700 0.259 0.000 2.483 8 N HA 0.435 5.175 4.740 -0.000 0.000 0.267 8 N C -2.142 173.465 175.510 0.162 0.000 0.998 8 N CA -0.365 52.782 53.050 0.162 0.000 0.918 8 N CB 0.695 39.254 38.487 0.120 0.000 1.215 8 N HN 0.553 nan 8.380 nan 0.000 0.500 9 L N 2.259 123.559 121.223 0.128 0.000 2.342 9 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 9 L C -0.128 176.827 176.870 0.142 0.000 1.008 9 L CA -0.439 54.476 54.840 0.124 0.000 0.818 9 L CB 1.920 43.996 42.059 0.029 0.000 1.296 9 L HN 0.577 nan 8.230 nan 0.000 0.427 10 M N 3.232 122.939 119.600 0.179 0.000 2.378 10 M HA 0.765 5.245 4.480 -0.000 0.000 0.289 10 M C -1.677 174.750 176.300 0.212 0.000 1.136 10 M CA -0.717 54.692 55.300 0.182 0.000 0.917 10 M CB 2.018 34.706 32.600 0.146 0.000 1.669 10 M HN 0.393 nan 8.290 nan 0.000 0.461 11 V N 2.171 122.207 119.914 0.204 0.000 2.960 11 V HA 0.783 4.903 4.120 -0.000 0.000 0.315 11 V C -1.275 174.918 176.094 0.165 0.000 1.087 11 V CA -0.815 61.606 62.300 0.202 0.000 0.982 11 V CB 2.040 33.985 31.823 0.204 0.000 1.039 11 V HN 0.946 nan 8.190 nan 0.000 0.437 12 L N 2.027 123.336 121.223 0.143 0.000 2.370 12 L HA 0.817 5.157 4.340 -0.000 0.000 0.266 12 L C -0.164 176.774 176.870 0.113 0.000 1.002 12 L CA -0.346 54.562 54.840 0.113 0.000 0.818 12 L CB 2.165 44.275 42.059 0.085 0.000 1.325 12 L HN 0.923 nan 8.230 nan 0.000 0.418 13 S N 1.810 117.584 115.700 0.124 0.000 2.548 13 S HA 0.658 5.127 4.470 -0.000 0.000 0.286 13 S C -1.386 173.307 174.600 0.155 0.000 1.098 13 S CA -0.441 57.837 58.200 0.130 0.000 0.930 13 S CB 2.018 65.299 63.200 0.135 0.000 1.070 13 S HN 0.677 nan 8.310 nan 0.000 0.480 14 Q N 1.770 121.642 119.800 0.119 0.000 2.353 14 Q HA 0.306 4.646 4.340 -0.000 0.000 0.275 14 Q C -1.464 174.585 176.000 0.083 0.000 1.029 14 Q CA -0.445 55.425 55.803 0.110 0.000 0.848 14 Q CB 1.205 29.973 28.738 0.051 0.000 1.390 14 Q HN 0.785 nan 8.270 nan 0.000 0.401 15 D N 2.642 123.095 120.400 0.089 0.000 2.737 15 D HA -0.289 4.351 4.640 -0.000 0.000 0.233 15 D C 0.358 176.679 176.300 0.034 0.000 1.155 15 D CA 1.988 56.021 54.000 0.055 0.000 0.667 15 D CB -1.275 39.545 40.800 0.034 0.000 1.060 15 D HN 1.001 nan 8.370 nan 0.000 0.427 16 E N -3.086 117.134 120.200 0.034 0.000 4.129 16 E HA -0.255 4.095 4.350 -0.000 0.000 0.354 16 E C 0.328 176.922 176.600 -0.010 0.000 0.673 16 E CA 1.425 57.822 56.400 -0.006 0.000 1.347 16 E CB -2.446 nan 29.700 nan 0.000 1.722 16 E HN 1.160 nan 8.360 nan 0.000 0.410 17 S N -0.767 114.943 115.700 0.016 0.000 2.605 17 S HA 0.716 5.186 4.470 -0.000 0.000 0.308 17 S C 0.064 174.685 174.600 0.036 0.000 1.113 17 S CA -0.096 58.113 58.200 0.015 0.000 1.049 17 S CB 1.962 65.172 63.200 0.018 0.000 1.001 17 S HN 1.090 nan 8.310 nan 0.000 0.480 18 V N 4.339 124.274 119.914 0.035 0.000 2.521 18 V HA 0.122 4.242 4.120 -0.000 0.000 0.286 18 V C 0.816 176.951 176.094 0.070 0.000 1.034 18 V CA -0.244 62.093 62.300 0.062 0.000 1.045 18 V CB 0.260 32.122 31.823 0.065 0.000 0.974 18 V HN 0.905 nan 8.190 nan 0.000 0.480 19 Q N 2.823 122.671 119.800 0.079 0.000 2.349 19 Q HA 0.157 4.497 4.340 -0.000 0.000 0.287 19 Q C 0.727 176.784 176.000 0.095 0.000 1.044 19 Q CA 0.006 55.855 55.803 0.076 0.000 0.918 19 Q CB 0.500 29.283 28.738 0.075 0.000 1.242 19 Q HN 0.960 nan 8.270 nan 0.000 0.405 20 S N 1.356 117.105 115.700 0.082 0.000 2.584 20 S HA 0.494 4.963 4.470 -0.000 0.000 0.270 20 S C 0.713 175.383 174.600 0.117 0.000 1.346 20 S CA -0.210 58.049 58.200 0.098 0.000 1.018 20 S CB 0.800 64.043 63.200 0.072 0.000 0.899 20 S HN 1.041 nan 8.310 nan 0.000 0.542 21 G N 0.892 109.790 108.800 0.165 0.000 2.698 21 G HA2 0.135 4.095 3.960 -0.000 0.000 0.233 21 G HA3 0.135 4.095 3.960 -0.000 0.000 0.233 21 G C -0.584 174.489 174.900 0.288 0.000 1.352 21 G CA 0.074 45.270 45.100 0.160 0.000 0.879 21 G HN 2.177 nan 8.290 nan 0.000 0.567 22 F N -3.543 116.500 119.950 0.156 0.000 2.807 22 F HA 0.766 5.293 4.527 -0.000 0.000 0.316 22 F C -0.871 175.030 175.800 0.169 0.000 1.162 22 F CA -1.654 56.412 58.000 0.110 0.000 0.910 22 F CB 0.869 39.886 39.000 0.028 0.000 1.314 22 F HN 0.582 nan 8.300 nan 0.000 0.454 23 L N 1.923 123.348 121.223 0.337 0.000 2.325 23 L HA 0.961 5.301 4.340 -0.000 0.000 0.278 23 L C -0.292 176.782 176.870 0.339 0.000 1.023 23 L CA -0.966 54.036 54.840 0.271 0.000 0.811 23 L CB 1.662 43.830 42.059 0.180 0.000 1.249 23 L HN 1.035 nan 8.230 nan 0.000 0.431 24 A N 2.658 125.663 122.820 0.308 0.000 2.589 24 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 24 A C -1.381 176.339 177.584 0.227 0.000 1.062 24 A CA -0.538 51.657 52.037 0.264 0.000 0.686 24 A CB 1.966 21.114 19.000 0.246 0.000 1.282 24 A HN 0.781 nan 8.150 nan 0.000 0.404 25 E N 0.531 120.851 120.200 0.200 0.000 2.412 25 E HA 0.719 5.068 4.350 -0.000 0.000 0.279 25 E C -0.325 176.369 176.600 0.156 0.000 0.984 25 E CA -0.892 55.588 56.400 0.133 0.000 0.788 25 E CB 1.968 31.738 29.700 0.118 0.000 1.277 25 E HN 1.225 nan 8.360 nan 0.000 0.455 26 G N 0.720 109.503 108.800 -0.028 0.000 2.620 26 G HA2 0.567 4.527 3.960 -0.000 0.000 0.301 26 G HA3 0.567 4.527 3.960 -0.000 0.000 0.301 26 G C -1.833 173.083 174.900 0.026 0.000 1.347 26 G CA -0.582 44.488 45.100 -0.049 0.000 0.971 26 G HN 0.452 nan 8.290 nan 0.000 0.488 27 H N -0.279 118.911 119.070 0.201 0.000 2.600 27 H HA 0.577 5.133 4.556 -0.000 0.000 0.357 27 H C -0.881 174.571 175.328 0.207 0.000 1.106 27 H CA -0.533 55.666 56.048 0.253 0.000 1.193 27 H CB 2.375 32.188 29.762 0.086 0.000 1.594 27 H HN 0.465 nan 8.280 nan 0.000 0.526 28 L N 3.029 124.371 121.223 0.198 0.000 2.325 28 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 28 L C -0.419 176.417 176.870 -0.056 0.000 1.004 28 L CA -0.387 54.401 54.840 -0.086 0.000 0.823 28 L CB 0.854 42.671 42.059 -0.403 0.000 1.236 28 L HN 0.724 nan 8.230 nan 0.000 0.415 29 D N 4.498 124.885 120.400 -0.023 0.000 2.737 29 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 29 D C 1.155 177.455 176.300 -0.000 0.000 1.155 29 D CA 1.650 55.642 54.000 -0.013 0.000 0.667 29 D CB -1.148 39.643 40.800 -0.016 0.000 1.060 29 D HN 1.238 nan 8.370 nan 0.000 0.427 30 G N -1.359 107.475 108.800 0.056 0.000 2.179 30 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 30 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 30 G C 0.083 175.106 174.900 0.205 0.000 0.977 30 G CA 0.330 45.484 45.100 0.090 0.000 0.641 30 G HN 0.410 nan 8.290 nan 0.000 0.533 31 Q N 0.541 120.429 119.800 0.146 0.000 2.256 31 Q HA 0.446 4.786 4.340 -0.000 0.000 0.257 31 Q C -2.611 173.404 176.000 0.024 0.000 0.936 31 Q CA -2.050 53.807 55.803 0.091 0.000 0.903 31 Q CB 1.931 30.648 28.738 -0.035 0.000 1.263 31 Q HN 0.187 nan 8.270 nan 0.000 0.440 32 P HA 0.003 nan 4.420 nan 0.000 0.268 32 P C -0.277 177.012 177.300 -0.019 0.000 1.204 32 P CA 0.225 63.064 63.100 -0.435 0.000 0.768 32 P CB 0.141 31.643 31.700 -0.329 0.000 0.842 33 F N 2.513 122.390 119.950 -0.122 0.000 2.912 33 F HA 0.460 4.987 4.527 -0.000 0.000 0.357 33 F C -0.760 175.133 175.800 0.155 0.000 1.003 33 F CA -0.242 57.811 58.000 0.088 0.000 1.132 33 F CB 0.264 39.365 39.000 0.169 0.000 1.055 33 F HN 0.102 nan 8.300 nan 0.000 0.572 34 L N 3.736 124.510 121.223 -0.750 0.000 2.409 34 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 34 L C -0.866 175.838 176.870 -0.276 0.000 0.980 34 L CA -0.837 53.649 54.840 -0.590 0.000 0.826 34 L CB 1.595 43.114 42.059 -0.900 0.000 1.268 34 L HN 0.330 nan 8.230 nan 0.000 0.407 35 R N 3.047 123.438 120.500 -0.182 0.000 2.854 35 R HA 0.503 4.843 4.340 -0.000 0.000 0.271 35 R C -1.878 174.445 176.300 0.038 0.000 0.996 35 R CA -0.852 55.207 56.100 -0.069 0.000 0.961 35 R CB 1.759 31.993 30.300 -0.110 0.000 1.182 35 R HN 0.556 nan 8.270 nan 0.000 0.479 36 Y N 1.243 121.515 120.300 -0.047 0.000 2.326 36 Y HA 0.232 4.782 4.550 -0.000 0.000 0.331 36 Y C -1.128 174.721 175.900 -0.086 0.000 0.962 36 Y CA -1.265 56.813 58.100 -0.036 0.000 1.167 36 Y CB 1.640 40.118 38.460 0.030 0.000 1.148 36 Y HN 0.741 nan 8.280 nan 0.000 0.463 37 D N 6.073 126.096 120.400 -0.629 0.000 2.365 37 D HA 0.167 4.806 4.640 -0.000 0.000 0.237 37 D C 0.802 176.607 176.300 -0.826 0.000 1.190 37 D CA 0.134 53.808 54.000 -0.544 0.000 0.867 37 D CB 0.798 41.386 40.800 -0.353 0.000 1.050 37 D HN 0.822 nan 8.370 nan 0.000 0.491 38 R N 2.454 122.598 120.500 -0.593 0.000 2.096 38 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 38 R C 1.762 177.883 176.300 -0.298 0.000 1.127 38 R CA 1.125 56.954 56.100 -0.453 0.000 0.968 38 R CB 0.010 30.190 30.300 -0.201 0.000 0.861 38 R HN 0.406 nan 8.270 nan 0.000 0.440 39 Q N 1.515 121.176 119.800 -0.232 0.000 2.084 39 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 39 Q C 1.104 177.014 176.000 -0.149 0.000 0.978 39 Q CA 1.791 57.502 55.803 -0.153 0.000 0.844 39 Q CB 0.178 28.843 28.738 -0.121 0.000 0.898 39 Q HN 0.180 nan 8.270 nan 0.000 0.426 40 K N -0.446 119.837 120.400 -0.195 0.000 2.367 40 K HA 0.231 4.551 4.320 -0.000 0.000 0.194 40 K C -0.387 176.121 176.600 -0.152 0.000 1.027 40 K CA 0.017 56.215 56.287 -0.149 0.000 1.075 40 K CB 0.468 32.884 32.500 -0.139 0.000 0.845 40 K HN 0.092 nan 8.250 nan 0.000 0.529 41 R N 1.564 121.908 120.500 -0.259 0.000 3.333 41 R HA -0.161 4.179 4.340 -0.000 0.000 0.256 41 R C -0.873 175.381 176.300 -0.077 0.000 1.010 41 R CA 0.494 56.475 56.100 -0.198 0.000 0.680 41 R CB -1.299 29.004 30.300 0.005 0.000 1.102 41 R HN 0.113 nan 8.270 nan 0.000 0.440 42 R N -0.163 120.186 120.500 -0.251 0.000 2.621 42 R HA 0.507 4.847 4.340 -0.000 0.000 0.284 42 R C -0.230 176.090 176.300 0.033 0.000 0.998 42 R CA -0.458 55.636 56.100 -0.011 0.000 0.895 42 R CB 1.897 32.176 30.300 -0.034 0.000 1.195 42 R HN 0.255 nan 8.270 nan 0.000 0.450 43 A N 2.875 125.876 122.820 0.303 0.000 2.477 43 A HA 0.362 4.682 4.320 -0.000 0.000 0.246 43 A C -0.213 177.422 177.584 0.084 0.000 1.078 43 A CA 0.290 52.518 52.037 0.320 0.000 0.770 43 A CB 0.359 19.643 19.000 0.474 0.000 1.011 43 A HN 0.599 nan 8.150 nan 0.000 0.494 44 K N 2.236 122.514 120.400 -0.202 0.000 2.482 44 K HA 0.520 4.840 4.320 -0.000 0.000 0.257 44 K C -2.969 172.942 176.600 -1.149 0.000 0.969 44 K CA -2.016 53.863 56.287 -0.680 0.000 0.842 44 K CB 2.464 34.711 32.500 -0.422 0.000 1.359 44 K HN 0.463 nan 8.250 nan 0.000 0.441 45 P HA -0.017 nan 4.420 nan 0.000 0.271 45 P C -1.256 175.771 177.300 -0.455 0.000 1.218 45 P CA -0.107 62.332 63.100 -1.102 0.000 0.780 45 P CB 0.880 32.172 31.700 -0.681 0.000 0.901 46 Q N 1.748 121.418 119.800 -0.218 0.000 2.327 46 Q HA 0.583 4.923 4.340 -0.000 0.000 0.270 46 Q C -0.320 175.682 176.000 0.004 0.000 1.022 46 Q CA -0.086 55.647 55.803 -0.117 0.000 0.773 46 Q CB 0.788 29.448 28.738 -0.130 0.000 1.251 46 Q HN 0.885 nan 8.270 nan 0.000 0.457 47 G N 2.707 111.509 108.800 0.003 0.000 2.663 47 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 47 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 47 G C -0.011 174.945 174.900 0.093 0.000 1.246 47 G CA -0.085 45.053 45.100 0.063 0.000 0.795 47 G HN 0.583 nan 8.290 nan 0.000 0.627 48 Q N -0.489 119.372 119.800 0.103 0.000 2.167 48 Q HA -0.097 4.243 4.340 -0.000 0.000 0.202 48 Q C 2.248 178.335 176.000 0.145 0.000 0.970 48 Q CA 2.553 58.412 55.803 0.094 0.000 0.855 48 Q CB -0.130 28.656 28.738 0.080 0.000 0.911 48 Q HN 0.789 nan 8.270 nan 0.000 0.438 49 W N 1.020 122.342 121.300 0.036 0.000 2.355 49 W HA -0.136 4.524 4.660 -0.000 0.000 0.309 49 W C 2.223 178.794 176.519 0.086 0.000 1.206 49 W CA 2.615 59.989 57.345 0.049 0.000 1.284 49 W CB -0.462 29.023 29.460 0.042 0.000 1.145 49 W HN 0.194 nan 8.180 nan 0.000 0.502 50 A N 0.266 123.295 122.820 0.350 0.000 1.933 50 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 50 A C 1.779 179.444 177.584 0.136 0.000 1.175 50 A CA 1.965 54.159 52.037 0.262 0.000 0.628 50 A CB -0.812 18.483 19.000 0.492 0.000 0.814 50 A HN 0.519 nan 8.150 nan 0.000 0.444 51 E N -0.540 119.692 120.200 0.053 0.000 2.106 51 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 51 E C 1.020 177.611 176.600 -0.016 0.000 0.984 51 E CA 1.250 57.652 56.400 0.004 0.000 0.806 51 E CB -0.079 29.603 29.700 -0.031 0.000 0.750 51 E HN 0.545 nan 8.360 nan 0.000 0.458 52 D N -0.712 119.642 120.400 -0.078 0.000 2.380 52 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 52 D C 1.843 178.029 176.300 -0.189 0.000 1.021 52 D CA 0.378 54.319 54.000 -0.099 0.000 0.884 52 D CB 0.580 41.343 40.800 -0.061 0.000 1.001 52 D HN -0.007 nan 8.370 nan 0.000 0.506 53 V N 0.775 120.448 119.914 -0.402 0.000 2.581 53 V HA 0.098 4.218 4.120 -0.000 0.000 0.240 53 V C 1.245 177.055 176.094 -0.474 0.000 1.054 53 V CA 0.285 62.268 62.300 -0.527 0.000 1.076 53 V CB 0.205 31.427 31.823 -1.002 0.000 0.748 53 V HN 0.065 nan 8.190 nan 0.000 0.474 54 L N 1.256 122.131 121.223 -0.579 0.000 2.456 54 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 54 L C 1.076 177.842 176.870 -0.174 0.000 1.189 54 L CA 0.189 54.804 54.840 -0.376 0.000 0.846 54 L CB 0.140 41.973 42.059 -0.377 0.000 1.111 54 L HN 0.337 nan 8.230 nan 0.000 0.475 55 G N 1.407 110.116 108.800 -0.152 0.000 2.544 55 G HA2 0.299 4.259 3.960 -0.000 0.000 0.242 55 G HA3 0.299 4.259 3.960 -0.000 0.000 0.242 55 G C 0.827 175.674 174.900 -0.090 0.000 1.247 55 G CA 0.113 45.161 45.100 -0.087 0.000 0.840 55 G HN 0.895 nan 8.290 nan 0.000 0.578 56 A N 0.879 123.712 122.820 0.021 0.000 2.119 56 A HA -0.005 4.315 4.320 -0.000 0.000 0.217 56 A C 2.136 179.735 177.584 0.026 0.000 1.153 56 A CA 1.546 53.669 52.037 0.143 0.000 0.692 56 A CB -0.212 18.898 19.000 0.184 0.000 0.799 56 A HN 0.772 nan 8.150 nan 0.000 0.458 57 E N 0.141 120.312 120.200 -0.047 0.000 2.265 57 E HA -0.175 4.174 4.350 -0.000 0.000 0.196 57 E C 1.418 177.929 176.600 -0.148 0.000 0.996 57 E CA 1.619 57.988 56.400 -0.051 0.000 0.832 57 E CB -1.371 28.309 29.700 -0.033 0.000 0.756 57 E HN 0.424 nan 8.360 nan 0.000 0.491 58 T N 0.932 115.259 114.554 -0.378 0.000 2.685 58 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 58 T C 1.262 175.623 174.700 -0.564 0.000 1.034 58 T CA 2.141 63.874 62.100 -0.611 0.000 1.149 58 T CB -0.489 67.629 68.868 -1.250 0.000 0.860 58 T HN 0.488 nan 8.240 nan 0.000 0.449 59 W N 1.355 122.713 121.300 0.097 0.000 2.584 59 W HA 0.106 4.766 4.660 -0.000 0.000 0.264 59 W C 2.022 178.597 176.519 0.093 0.000 1.264 59 W CA -0.288 57.111 57.345 0.091 0.000 1.306 59 W CB -0.206 29.285 29.460 0.051 0.000 1.110 59 W HN 0.157 nan 8.180 nan 0.000 0.606 60 D N 0.212 120.718 120.400 0.176 0.000 2.097 60 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 60 D C 2.023 178.387 176.300 0.106 0.000 0.984 60 D CA 1.948 56.027 54.000 0.131 0.000 0.826 60 D CB -0.869 39.981 40.800 0.083 0.000 0.973 60 D HN 0.037 nan 8.370 nan 0.000 0.460 61 T N 1.507 116.102 114.554 0.069 0.000 2.737 61 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 61 T C 1.697 176.454 174.700 0.096 0.000 1.038 61 T CA 0.910 63.048 62.100 0.062 0.000 1.144 61 T CB -0.030 68.862 68.868 0.039 0.000 0.866 61 T HN 0.120 nan 8.240 nan 0.000 0.434 62 E N 0.884 121.171 120.200 0.144 0.000 2.106 62 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 62 E C 2.464 179.184 176.600 0.200 0.000 0.984 62 E CA 1.054 57.574 56.400 0.201 0.000 0.806 62 E CB -0.538 29.355 29.700 0.321 0.000 0.750 62 E HN 0.441 nan 8.360 nan 0.000 0.458 63 T N 1.189 115.883 114.554 0.233 0.000 2.708 63 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 63 T C 1.890 176.696 174.700 0.178 0.000 1.037 63 T CA 1.587 63.838 62.100 0.251 0.000 1.146 63 T CB -0.113 68.900 68.868 0.243 0.000 0.865 63 T HN 0.280 nan 8.240 nan 0.000 0.435 64 E N 0.571 120.845 120.200 0.123 0.000 2.047 64 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 64 E C 1.736 178.357 176.600 0.036 0.000 0.987 64 E CA 1.247 57.694 56.400 0.079 0.000 0.799 64 E CB 0.017 29.751 29.700 0.057 0.000 0.752 64 E HN 0.320 nan 8.360 nan 0.000 0.449 65 D N 0.446 120.854 120.400 0.014 0.000 2.117 65 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 65 D C 2.099 178.330 176.300 -0.114 0.000 0.987 65 D CA 0.810 54.777 54.000 -0.056 0.000 0.829 65 D CB -0.214 40.541 40.800 -0.076 0.000 0.961 65 D HN 0.244 nan 8.370 nan 0.000 0.460 66 L N 0.535 121.709 121.223 -0.081 0.000 2.083 66 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 66 L C 2.468 179.185 176.870 -0.254 0.000 1.083 66 L CA 1.111 55.849 54.840 -0.171 0.000 0.752 66 L CB -0.582 41.457 42.059 -0.034 0.000 0.899 66 L HN 0.032 nan 8.230 nan 0.000 0.433 67 T N -1.001 113.558 114.554 0.009 0.000 2.720 67 T HA -0.244 4.105 4.350 -0.000 0.000 0.268 67 T C 1.743 176.398 174.700 -0.076 0.000 1.037 67 T CA 1.695 63.843 62.100 0.080 0.000 1.144 67 T CB -0.107 68.867 68.868 0.177 0.000 0.864 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 E N 1.543 121.695 120.200 -0.080 0.000 2.031 68 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 68 E C 2.018 178.522 176.600 -0.160 0.000 0.994 68 E CA 1.632 57.978 56.400 -0.089 0.000 0.800 68 E CB -0.447 29.211 29.700 -0.069 0.000 0.752 68 E HN 0.593 nan 8.360 nan 0.000 0.447 69 N N -1.167 117.393 118.700 -0.233 0.000 2.084 69 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 69 N C 1.968 177.264 175.510 -0.357 0.000 1.030 69 N CA 1.136 54.024 53.050 -0.269 0.000 0.849 69 N CB -0.369 37.942 38.487 -0.293 0.000 1.012 69 N HN 0.261 nan 8.380 nan 0.000 0.423 70 G N 0.389 108.766 108.800 -0.704 0.000 2.440 70 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 70 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 70 G C 1.483 176.172 174.900 -0.352 0.000 1.154 70 G CA 0.461 44.960 45.100 -1.003 0.000 0.767 70 G HN 0.307 nan 8.290 nan 0.000 0.552 71 Q N 0.598 120.282 119.800 -0.193 0.000 2.119 71 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 71 Q C 2.232 178.249 176.000 0.028 0.000 0.972 71 Q CA 1.204 57.004 55.803 -0.005 0.000 0.847 71 Q CB -0.410 28.349 28.738 0.034 0.000 0.903 71 Q HN 0.388 nan 8.270 nan 0.000 0.433 72 D N 0.438 120.828 120.400 -0.017 0.000 2.123 72 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 72 D C 1.950 178.330 176.300 0.134 0.000 0.992 72 D CA 0.604 54.624 54.000 0.034 0.000 0.833 72 D CB -0.099 40.660 40.800 -0.068 0.000 0.954 72 D HN 0.102 nan 8.370 nan 0.000 0.455 73 L N 0.939 122.217 121.223 0.092 0.000 2.093 73 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 73 L C 2.227 179.216 176.870 0.198 0.000 1.085 73 L CA 1.444 56.398 54.840 0.189 0.000 0.755 73 L CB -0.178 41.962 42.059 0.135 0.000 0.904 73 L HN -0.111 nan 8.230 nan 0.000 0.435 74 R N -1.001 119.586 120.500 0.145 0.000 2.073 74 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 74 R C 2.352 178.740 176.300 0.148 0.000 1.134 74 R CA 1.536 57.725 56.100 0.148 0.000 0.952 74 R CB -0.408 29.976 30.300 0.141 0.000 0.850 74 R HN 0.324 nan 8.270 nan 0.000 0.433 75 R N -0.149 120.461 120.500 0.183 0.000 2.105 75 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 75 R C 2.228 178.621 176.300 0.155 0.000 1.135 75 R CA 1.816 58.051 56.100 0.226 0.000 0.967 75 R CB -0.308 30.208 30.300 0.360 0.000 0.861 75 R HN 0.250 nan 8.270 nan 0.000 0.442 76 T N 1.470 116.197 114.554 0.289 0.000 2.737 76 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 76 T C 1.644 176.366 174.700 0.037 0.000 1.038 76 T CA 0.941 63.190 62.100 0.248 0.000 1.144 76 T CB -0.194 68.963 68.868 0.482 0.000 0.866 76 T HN 0.073 nan 8.240 nan 0.000 0.434 77 L N 1.341 122.628 121.223 0.108 0.000 2.083 77 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 77 L C 2.451 179.305 176.870 -0.027 0.000 1.083 77 L CA 1.815 56.705 54.840 0.082 0.000 0.752 77 L CB -1.445 40.707 42.059 0.155 0.000 0.899 77 L HN 0.180 nan 8.230 nan 0.000 0.433 78 T N -0.939 113.581 114.554 -0.056 0.000 2.737 78 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 78 T C 0.478 174.948 174.700 -0.383 0.000 1.040 78 T CA 1.847 63.837 62.100 -0.184 0.000 1.142 78 T CB -0.538 68.220 68.868 -0.183 0.000 0.861 78 T HN 0.468 nan 8.240 nan 0.000 0.456 79 H N 0.089 118.900 119.070 -0.431 0.000 2.557 79 H HA 0.561 5.117 4.556 -0.000 0.000 0.236 79 H C -0.071 175.047 175.328 -0.350 0.000 1.676 79 H CA -0.174 55.598 56.048 -0.460 0.000 1.197 79 H CB -0.360 28.906 29.762 -0.827 0.000 1.604 79 H HN 0.303 nan 8.280 nan 0.000 0.509 88 H N 1.974 121.010 119.070 -0.056 0.000 2.573 88 H HA 0.874 5.430 4.556 -0.000 0.000 0.351 88 H C -0.510 174.737 175.328 -0.134 0.000 1.163 88 H CA -0.420 55.534 56.048 -0.157 0.000 1.205 88 H CB 2.218 31.887 29.762 -0.155 0.000 1.605 88 H HN 0.598 nan 8.280 nan 0.000 0.525 89 S N 1.854 117.484 115.700 -0.116 0.000 2.526 89 S HA 0.506 4.976 4.470 -0.000 0.000 0.293 89 S C -1.031 173.596 174.600 0.045 0.000 1.092 89 S CA -0.893 57.303 58.200 -0.007 0.000 0.980 89 S CB 1.986 65.190 63.200 0.006 0.000 1.048 89 S HN 0.376 nan 8.310 nan 0.000 0.483 90 L N 2.202 123.552 121.223 0.212 0.000 2.376 90 L HA 0.619 4.959 4.340 -0.000 0.000 0.275 90 L C -0.694 176.381 176.870 0.342 0.000 0.987 90 L CA -0.179 54.889 54.840 0.380 0.000 0.828 90 L CB 1.766 44.084 42.059 0.431 0.000 1.249 90 L HN 0.997 nan 8.230 nan 0.000 0.409 91 Q N 3.833 123.870 119.800 0.394 0.000 2.353 91 Q HA 0.445 4.785 4.340 -0.000 0.000 0.268 91 Q C -1.487 174.695 176.000 0.303 0.000 1.045 91 Q CA -0.579 55.402 55.803 0.297 0.000 0.811 91 Q CB 1.843 30.709 28.738 0.213 0.000 1.305 91 Q HN 0.747 nan 8.270 nan 0.000 0.447 92 E N 5.222 125.508 120.200 0.144 0.000 2.165 92 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 92 E C -0.989 175.595 176.600 -0.026 0.000 0.889 92 E CA -0.700 55.633 56.400 -0.113 0.000 0.756 92 E CB 1.018 30.600 29.700 -0.196 0.000 1.131 92 E HN 0.557 nan 8.360 nan 0.000 0.411 93 I N 4.607 125.182 120.570 0.008 0.000 2.321 93 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 93 I C 0.110 176.280 176.117 0.089 0.000 0.998 93 I CA -0.430 60.931 61.300 0.101 0.000 1.227 93 I CB 1.169 39.278 38.000 0.182 0.000 1.368 93 I HN 0.552 nan 8.210 nan 0.000 0.466 94 R N 5.404 125.978 120.500 0.124 0.000 2.494 94 R HA 0.780 5.120 4.340 -0.000 0.000 0.305 94 R C -1.674 174.741 176.300 0.192 0.000 0.959 94 R CA -0.454 55.724 56.100 0.130 0.000 0.864 94 R CB 1.924 32.296 30.300 0.121 0.000 1.159 94 R HN 0.435 nan 8.270 nan 0.000 0.446 95 V N 3.849 123.860 119.914 0.161 0.000 2.760 95 V HA 0.467 4.587 4.120 -0.000 0.000 0.309 95 V C -0.371 175.796 176.094 0.123 0.000 1.077 95 V CA -0.949 61.435 62.300 0.141 0.000 0.910 95 V CB 1.658 33.557 31.823 0.127 0.000 1.008 95 V HN 1.033 nan 8.190 nan 0.000 0.424 96 c N 1.901 120.564 118.600 0.106 0.000 2.707 96 c HA 0.955 5.525 4.570 -0.000 0.000 0.313 96 c C -0.668 173.457 174.090 0.059 0.000 1.209 96 c CA -0.609 55.772 56.329 0.087 0.000 1.635 96 c CB 1.317 43.877 42.510 0.083 0.000 2.206 96 c HN 0.968 nan 8.230 nan 0.000 0.485 97 E N 0.943 121.179 120.200 0.059 0.000 2.340 97 E HA 0.655 5.005 4.350 -0.000 0.000 0.273 97 E C -1.414 175.210 176.600 0.040 0.000 0.891 97 E CA -0.534 55.868 56.400 0.004 0.000 0.757 97 E CB 2.515 32.178 29.700 -0.061 0.000 1.231 97 E HN 0.677 nan 8.360 nan 0.000 0.439 98 I N 2.528 123.096 120.570 -0.002 0.000 2.389 98 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 98 I C 0.031 176.135 176.117 -0.021 0.000 0.999 98 I CA -0.601 60.734 61.300 0.058 0.000 1.129 98 I CB 0.970 39.018 38.000 0.081 0.000 1.288 98 I HN 0.376 nan 8.210 nan 0.000 0.444 99 H N 4.100 123.183 119.070 0.021 0.000 2.499 99 H HA 0.165 4.721 4.556 -0.000 0.000 0.352 99 H C 0.537 175.864 175.328 -0.002 0.000 1.237 99 H CA -0.378 55.668 56.048 -0.003 0.000 1.343 99 H CB 1.769 31.529 29.762 -0.003 0.000 1.578 99 H HN 0.629 nan 8.280 nan 0.000 0.577 100 E N 0.501 120.761 120.200 0.101 0.000 2.160 100 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 100 E C 0.771 177.405 176.600 0.057 0.000 0.991 100 E CA 1.382 57.810 56.400 0.046 0.000 0.810 100 E CB 0.088 29.800 29.700 0.019 0.000 0.742 100 E HN 0.588 nan 8.360 nan 0.000 0.466 101 D N -1.203 119.239 120.400 0.070 0.000 2.336 101 D HA -0.002 4.638 4.640 -0.000 0.000 0.229 101 D C 0.413 176.742 176.300 0.048 0.000 1.061 101 D CA 0.569 54.596 54.000 0.044 0.000 0.875 101 D CB 0.351 41.165 40.800 0.024 0.000 0.904 101 D HN 0.012 nan 8.370 nan 0.000 0.525 102 S N -1.546 114.197 115.700 0.072 0.000 2.857 102 S HA -0.209 4.261 4.470 -0.000 0.000 0.268 102 S C 0.538 175.179 174.600 0.069 0.000 1.297 102 S CA 0.790 59.029 58.200 0.066 0.000 1.280 102 S CB -2.047 61.178 63.200 0.041 0.000 1.562 102 S HN 0.799 nan 8.310 nan 0.000 0.661 103 S N 1.768 117.509 115.700 0.069 0.000 2.584 103 S HA 0.555 5.025 4.470 -0.000 0.000 0.270 103 S C 0.252 174.925 174.600 0.122 0.000 1.346 103 S CA 0.329 58.558 58.200 0.049 0.000 1.018 103 S CB 1.198 64.383 63.200 -0.025 0.000 0.899 103 S HN 0.760 nan 8.310 nan 0.000 0.542 104 T N -0.427 114.184 114.554 0.095 0.000 2.924 104 T HA 0.811 5.161 4.350 -0.000 0.000 0.291 104 T C -0.747 174.030 174.700 0.127 0.000 1.045 104 T CA -1.170 61.014 62.100 0.140 0.000 1.015 104 T CB 1.229 70.146 68.868 0.082 0.000 1.103 104 T HN 0.705 nan 8.240 nan 0.000 0.496 105 R N -0.155 120.443 120.500 0.164 0.000 2.799 105 R HA 0.859 5.199 4.340 -0.000 0.000 0.270 105 R C -0.548 175.817 176.300 0.109 0.000 1.010 105 R CA -0.911 55.267 56.100 0.130 0.000 0.916 105 R CB 2.081 32.498 30.300 0.194 0.000 1.228 105 R HN 1.176 nan 8.270 nan 0.000 0.469 106 G N -0.146 108.708 108.800 0.090 0.000 2.733 106 G HA2 0.504 4.464 3.960 -0.000 0.000 0.297 106 G HA3 0.504 4.464 3.960 -0.000 0.000 0.297 106 G C -1.294 173.648 174.900 0.070 0.000 1.452 106 G CA -0.313 44.838 45.100 0.085 0.000 0.940 106 G HN 0.700 nan 8.290 nan 0.000 0.547 107 S N 0.116 115.855 115.700 0.066 0.000 2.615 107 S HA 0.885 5.355 4.470 -0.000 0.000 0.269 107 S C -0.815 173.739 174.600 -0.078 0.000 1.161 107 S CA -1.093 57.097 58.200 -0.017 0.000 0.817 107 S CB 2.156 65.345 63.200 -0.018 0.000 1.131 107 S HN 1.431 nan 8.310 nan 0.000 0.467 108 R N 0.225 120.562 120.500 -0.273 0.000 2.771 108 R HA 0.719 5.059 4.340 -0.000 0.000 0.274 108 R C -1.562 174.347 176.300 -0.651 0.000 0.987 108 R CA -0.963 54.947 56.100 -0.317 0.000 0.908 108 R CB 1.303 31.479 30.300 -0.206 0.000 1.213 108 R HN 0.815 nan 8.270 nan 0.000 0.468 109 H N 1.596 120.491 119.070 -0.290 0.000 2.771 109 H HA 0.403 4.959 4.556 -0.000 0.000 0.361 109 H C -1.243 173.768 175.328 -0.530 0.000 1.108 109 H CA -0.664 55.207 56.048 -0.295 0.000 1.201 109 H CB 2.014 31.700 29.762 -0.126 0.000 1.681 109 H HN 0.393 nan 8.280 nan 0.000 0.534 110 F N 1.914 121.655 119.950 -0.348 0.000 2.482 110 F HA 0.354 4.881 4.527 -0.000 0.000 0.331 110 F C -0.638 174.826 175.800 -0.560 0.000 1.115 110 F CA -0.683 57.098 58.000 -0.365 0.000 0.955 110 F CB 1.296 39.920 39.000 -0.628 0.000 1.136 110 F HN 0.364 nan 8.300 nan 0.000 0.452 111 Y N 2.115 122.578 120.300 0.272 0.000 2.391 111 Y HA 0.377 4.927 4.550 -0.000 0.000 0.341 111 Y C -1.128 175.109 175.900 0.562 0.000 0.965 111 Y CA -1.407 56.913 58.100 0.366 0.000 1.067 111 Y CB 1.508 40.091 38.460 0.205 0.000 1.199 111 Y HN 0.526 nan 8.280 nan 0.000 0.450 112 Y N 4.169 124.831 120.300 0.603 0.000 2.334 112 Y HA 0.336 4.886 4.550 -0.000 0.000 0.336 112 Y C 0.029 176.086 175.900 0.262 0.000 0.960 112 Y CA -0.943 57.379 58.100 0.369 0.000 1.164 112 Y CB 0.695 39.238 38.460 0.137 0.000 1.155 112 Y HN 0.781 nan 8.280 nan 0.000 0.478 113 N N 4.345 122.919 118.700 -0.211 0.000 2.727 113 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 113 N C 0.873 176.418 175.510 0.058 0.000 1.048 113 N CA 1.595 54.570 53.050 -0.124 0.000 0.714 113 N CB -1.282 37.102 38.487 -0.171 0.000 0.959 113 N HN 1.272 nan 8.380 nan 0.000 0.544 114 G N -1.224 107.660 108.800 0.140 0.000 2.179 114 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 114 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 114 G C -0.258 174.812 174.900 0.282 0.000 0.977 114 G CA 0.586 45.778 45.100 0.153 0.000 0.641 114 G HN 0.563 nan 8.290 nan 0.000 0.533 115 E N 0.073 120.482 120.200 0.347 0.000 2.133 115 E HA 0.539 4.889 4.350 -0.000 0.000 0.274 115 E C -0.038 176.802 176.600 0.400 0.000 0.930 115 E CA -1.032 55.580 56.400 0.353 0.000 0.770 115 E CB 2.164 32.020 29.700 0.260 0.000 1.104 115 E HN 0.240 nan 8.360 nan 0.000 0.403 116 L N 4.149 125.523 121.223 0.252 0.000 2.499 116 L HA 0.010 4.350 4.340 -0.000 0.000 0.273 116 L C -0.121 176.794 176.870 0.075 0.000 1.195 116 L CA 0.794 55.540 54.840 -0.158 0.000 0.882 116 L CB -0.051 41.854 42.059 -0.255 0.000 1.133 116 L HN 0.677 nan 8.230 nan 0.000 0.483 117 F N 4.148 124.082 119.950 -0.026 0.000 2.880 117 F HA 0.534 5.061 4.527 -0.000 0.000 0.346 117 F C -0.819 174.994 175.800 0.022 0.000 1.054 117 F CA -0.744 57.266 58.000 0.017 0.000 1.151 117 F CB 0.205 39.221 39.000 0.027 0.000 1.066 117 F HN 0.333 nan 8.300 nan 0.000 0.566 118 L N 1.037 121.982 121.223 -0.464 0.000 2.565 118 L HA 0.731 5.071 4.340 -0.000 0.000 0.261 118 L C -1.475 175.334 176.870 -0.101 0.000 0.932 118 L CA -0.493 54.211 54.840 -0.227 0.000 0.878 118 L CB 2.243 44.137 42.059 -0.275 0.000 1.333 118 L HN 0.035 nan 8.230 nan 0.000 0.409 119 S N 3.506 119.192 115.700 -0.024 0.000 2.521 119 S HA 0.778 5.248 4.470 -0.000 0.000 0.295 119 S C -1.274 173.298 174.600 -0.046 0.000 1.098 119 S CA -0.677 57.480 58.200 -0.072 0.000 0.999 119 S CB 1.931 65.149 63.200 0.030 0.000 1.034 119 S HN 0.621 nan 8.310 nan 0.000 0.483 120 Q N 1.802 121.543 119.800 -0.098 0.000 2.323 120 Q HA 0.383 4.723 4.340 -0.000 0.000 0.271 120 Q C -1.084 174.883 176.000 -0.054 0.000 1.048 120 Q CA -0.843 54.952 55.803 -0.012 0.000 0.792 120 Q CB 1.743 30.574 28.738 0.156 0.000 1.280 120 Q HN 0.495 nan 8.270 nan 0.000 0.441 121 N N 3.167 121.844 118.700 -0.037 0.000 2.406 121 N HA 0.134 4.873 4.740 -0.000 0.000 0.251 121 N C 0.304 175.814 175.510 0.001 0.000 1.069 121 N CA 0.063 53.103 53.050 -0.016 0.000 0.947 121 N CB 0.826 39.305 38.487 -0.014 0.000 1.111 121 N HN 0.716 nan 8.380 nan 0.000 0.497 122 L N 2.408 123.658 121.223 0.045 0.000 2.362 122 L HA -0.029 4.311 4.340 -0.000 0.000 0.219 122 L C 1.699 178.605 176.870 0.060 0.000 1.134 122 L CA 0.850 55.747 54.840 0.095 0.000 0.807 122 L CB 0.034 42.160 42.059 0.111 0.000 0.927 122 L HN 0.568 nan 8.230 nan 0.000 0.447 123 E N -0.675 119.544 120.200 0.031 0.000 2.276 123 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 123 E C 1.885 178.484 176.600 -0.002 0.000 0.983 123 E CA 1.484 57.897 56.400 0.020 0.000 0.861 123 E CB 0.271 29.984 29.700 0.021 0.000 0.817 123 E HN 0.507 nan 8.360 nan 0.000 0.485 124 T N -2.948 111.595 114.554 -0.019 0.000 2.985 124 T HA 0.066 4.416 4.350 -0.000 0.000 0.254 124 T C 1.157 175.814 174.700 -0.072 0.000 1.021 124 T CA 0.236 62.315 62.100 -0.035 0.000 0.957 124 T CB 0.705 69.556 68.868 -0.029 0.000 1.047 124 T HN 0.104 nan 8.240 nan 0.000 0.511 125 Q N 0.274 120.008 119.800 -0.110 0.000 2.324 125 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 125 Q C -0.061 175.816 176.000 -0.205 0.000 0.645 125 Q CA 1.176 56.835 55.803 -0.239 0.000 1.377 125 Q CB -1.595 27.000 28.738 -0.239 0.000 1.486 125 Q HN 0.869 nan 8.270 nan 0.000 0.796 126 E N 0.907 121.040 120.200 -0.111 0.000 2.366 126 E HA 0.246 4.596 4.350 -0.000 0.000 0.266 126 E C -1.024 175.537 176.600 -0.064 0.000 1.015 126 E CA 0.371 56.726 56.400 -0.075 0.000 0.906 126 E CB 0.693 30.367 29.700 -0.042 0.000 0.979 126 E HN 0.230 nan 8.360 nan 0.000 0.443 127 S N 2.667 118.338 115.700 -0.048 0.000 2.549 127 S HA 0.426 4.896 4.470 -0.000 0.000 0.297 127 S C -0.852 173.747 174.600 -0.001 0.000 1.115 127 S CA -0.654 57.536 58.200 -0.017 0.000 1.059 127 S CB 2.003 65.202 63.200 -0.001 0.000 1.046 127 S HN 0.533 nan 8.310 nan 0.000 0.506 128 T N 2.217 116.777 114.554 0.010 0.000 2.879 128 T HA 0.538 4.888 4.350 -0.000 0.000 0.290 128 T C -1.010 173.705 174.700 0.025 0.000 0.993 128 T CA -0.423 61.688 62.100 0.018 0.000 0.975 128 T CB 1.245 70.128 68.868 0.025 0.000 0.981 128 T HN 0.326 nan 8.240 nan 0.000 0.439 129 V N 5.137 125.070 119.914 0.030 0.000 2.540 129 V HA 0.446 4.566 4.120 -0.000 0.000 0.302 129 V C -2.239 173.882 176.094 0.045 0.000 1.035 129 V CA -2.208 60.119 62.300 0.044 0.000 0.873 129 V CB 1.658 33.513 31.823 0.052 0.000 0.992 129 V HN 0.697 nan 8.190 nan 0.000 0.428 130 P HA 0.070 nan 4.420 nan 0.000 0.264 130 P C -0.393 176.936 177.300 0.049 0.000 1.183 130 P CA 0.057 63.190 63.100 0.055 0.000 0.763 130 P CB 0.261 32.005 31.700 0.072 0.000 0.807 131 Q N 1.465 121.288 119.800 0.039 0.000 2.613 131 Q HA 0.295 4.635 4.340 -0.000 0.000 0.228 131 Q C -0.132 175.887 176.000 0.032 0.000 1.318 131 Q CA 0.342 56.163 55.803 0.031 0.000 0.907 131 Q CB -0.097 28.656 28.738 0.025 0.000 1.593 131 Q HN 0.309 nan 8.270 nan 0.000 0.559 132 S N -0.157 115.563 115.700 0.033 0.000 2.570 132 S HA 0.133 4.603 4.470 -0.000 0.000 0.286 132 S C 0.828 175.442 174.600 0.023 0.000 1.143 132 S CA -0.209 58.010 58.200 0.032 0.000 0.921 132 S CB 1.082 64.309 63.200 0.045 0.000 1.108 132 S HN 0.555 nan 8.310 nan 0.000 0.456 133 S N 4.628 120.336 115.700 0.012 0.000 2.365 133 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 133 S C 1.869 176.461 174.600 -0.013 0.000 1.039 133 S CA 1.377 59.576 58.200 -0.002 0.000 1.033 133 S CB -0.660 62.537 63.200 -0.005 0.000 0.887 133 S HN 0.827 nan 8.310 nan 0.000 0.447 134 R N 1.789 122.286 120.500 -0.005 0.000 2.073 134 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 134 R C 2.559 178.837 176.300 -0.036 0.000 1.134 134 R CA 1.367 57.452 56.100 -0.024 0.000 0.952 134 R CB -0.888 29.415 30.300 0.006 0.000 0.850 134 R HN 0.498 nan 8.270 nan 0.000 0.433 135 A N 0.893 123.729 122.820 0.027 0.000 1.902 135 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 135 A C 2.095 179.712 177.584 0.054 0.000 1.181 135 A CA 1.332 53.422 52.037 0.088 0.000 0.623 135 A CB -0.490 18.592 19.000 0.137 0.000 0.818 135 A HN 0.413 nan 8.150 nan 0.000 0.443 136 Q N -0.451 119.363 119.800 0.023 0.000 2.096 136 Q HA -0.149 4.190 4.340 -0.000 0.000 0.204 136 Q C 2.203 178.179 176.000 -0.040 0.000 0.982 136 Q CA 2.115 57.921 55.803 0.004 0.000 0.850 136 Q CB -1.120 27.616 28.738 -0.002 0.000 0.901 136 Q HN 0.684 nan 8.270 nan 0.000 0.422 137 T N 1.743 116.252 114.554 -0.076 0.000 2.777 137 T HA -0.063 4.286 4.350 -0.000 0.000 0.266 137 T C 2.124 176.701 174.700 -0.205 0.000 1.040 137 T CA 0.819 62.844 62.100 -0.125 0.000 1.141 137 T CB -0.196 68.594 68.868 -0.131 0.000 0.868 137 T HN 0.137 nan 8.240 nan 0.000 0.444 138 L N 0.669 121.718 121.223 -0.291 0.000 2.056 138 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 138 L C 3.008 179.665 176.870 -0.355 0.000 1.078 138 L CA 1.174 55.683 54.840 -0.552 0.000 0.749 138 L CB -0.592 40.830 42.059 -1.061 0.000 0.901 138 L HN 0.223 nan 8.230 nan 0.000 0.433 139 A N -0.289 122.513 122.820 -0.029 0.000 1.933 139 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 139 A C 2.592 180.132 177.584 -0.074 0.000 1.175 139 A CA 2.535 54.632 52.037 0.100 0.000 0.628 139 A CB -0.738 18.355 19.000 0.156 0.000 0.814 139 A HN 0.320 nan 8.150 nan 0.000 0.444 140 M N 0.205 119.750 119.600 -0.091 0.000 2.099 140 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 140 M C 2.084 178.289 176.300 -0.157 0.000 1.067 140 M CA 2.577 57.816 55.300 -0.102 0.000 1.124 140 M CB -1.813 30.740 32.600 -0.079 0.000 1.353 140 M HN 0.757 nan 8.290 nan 0.000 0.410 141 N N 1.449 120.030 118.700 -0.198 0.000 2.018 141 N HA -0.167 4.573 4.740 -0.000 0.000 0.196 141 N C 1.953 177.286 175.510 -0.295 0.000 1.043 141 N CA 3.264 56.180 53.050 -0.223 0.000 0.856 141 N CB -0.677 37.652 38.487 -0.264 0.000 1.042 141 N HN 0.828 nan 8.380 nan 0.000 0.423 142 V N -0.989 118.658 119.914 -0.444 0.000 2.594 142 V HA -0.094 4.026 4.120 -0.000 0.000 0.253 142 V C 2.047 177.475 176.094 -1.111 0.000 1.069 142 V CA 2.307 64.142 62.300 -0.775 0.000 1.082 142 V CB -1.336 29.933 31.823 -0.923 0.000 0.680 142 V HN 0.295 nan 8.190 nan 0.000 0.469 143 T N 0.552 114.719 114.554 -0.645 0.000 3.043 143 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 143 T C 1.761 176.385 174.700 -0.127 0.000 1.094 143 T CA 1.205 63.119 62.100 -0.310 0.000 1.127 143 T CB -0.403 68.416 68.868 -0.081 0.000 0.905 143 T HN 0.520 nan 8.240 nan 0.000 0.490 144 N N 1.321 119.932 118.700 -0.148 0.000 2.106 144 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 144 N C 1.467 176.947 175.510 -0.049 0.000 1.029 144 N CA 0.805 53.814 53.050 -0.070 0.000 0.848 144 N CB -0.561 37.891 38.487 -0.058 0.000 1.007 144 N HN 0.443 nan 8.380 nan 0.000 0.423 145 F N 1.009 120.820 119.950 -0.232 0.000 2.134 145 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 145 F C 0.304 176.058 175.800 -0.078 0.000 1.097 145 F CA 0.388 58.248 58.000 -0.234 0.000 1.264 145 F CB -0.025 38.758 39.000 -0.362 0.000 1.001 145 F HN -0.082 nan 8.300 nan 0.000 0.479 146 W N 3.029 124.080 121.300 -0.415 0.000 2.148 146 W HA 0.334 4.994 4.660 -0.000 0.000 0.347 146 W C 0.564 176.884 176.519 -0.332 0.000 1.288 146 W CA -0.782 56.282 57.345 -0.468 0.000 1.252 146 W CB -0.439 28.875 29.460 -0.244 0.000 1.156 146 W HN 0.123 nan 8.180 nan 0.000 0.580 151 M N 0.477 120.095 119.600 0.031 0.000 2.628 151 M HA 0.153 4.632 4.480 -0.000 0.000 0.232 151 M C 0.364 176.678 176.300 0.024 0.000 1.128 151 M CA 0.667 55.980 55.300 0.022 0.000 1.040 151 M CB 0.078 32.682 32.600 0.007 0.000 1.608 151 M HN 0.305 nan 8.290 nan 0.000 0.507 152 K N -0.835 119.598 120.400 0.054 0.000 2.469 152 K HA 0.240 4.560 4.320 -0.000 0.000 0.204 152 K C 1.144 177.851 176.600 0.178 0.000 1.047 152 K CA 0.209 56.518 56.287 0.036 0.000 1.072 152 K CB 0.300 32.757 32.500 -0.071 0.000 0.863 152 K HN 0.093 nan 8.250 nan 0.000 0.530 153 T N 1.697 116.366 114.554 0.192 0.000 2.652 153 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 153 T C 1.886 176.787 174.700 0.336 0.000 1.039 153 T CA 1.528 63.790 62.100 0.270 0.000 1.153 153 T CB 0.081 69.073 68.868 0.207 0.000 0.863 153 T HN 0.303 nan 8.240 nan 0.000 0.428 154 K N 0.362 120.873 120.400 0.185 0.000 2.057 154 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 154 K C 2.382 179.064 176.600 0.137 0.000 1.049 154 K CA 1.530 57.904 56.287 0.146 0.000 0.931 154 K CB -0.320 32.212 32.500 0.053 0.000 0.714 154 K HN 0.200 nan 8.250 nan 0.000 0.440 155 T N 0.738 115.328 114.554 0.061 0.000 2.720 155 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 155 T C 1.572 176.252 174.700 -0.034 0.000 1.037 155 T CA 1.217 63.306 62.100 -0.018 0.000 1.144 155 T CB -0.375 68.435 68.868 -0.096 0.000 0.864 155 T HN 0.345 nan 8.240 nan 0.000 0.444 156 H N -0.249 118.810 119.070 -0.019 0.000 2.289 156 H HA -0.087 4.469 4.556 -0.000 0.000 0.296 156 H C 2.231 177.470 175.328 -0.149 0.000 1.091 156 H CA 1.864 57.833 56.048 -0.133 0.000 1.274 156 H CB -0.563 29.048 29.762 -0.252 0.000 1.364 156 H HN 0.475 nan 8.280 nan 0.000 0.490 157 Y N 0.796 121.131 120.300 0.058 0.000 2.181 157 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 157 Y C 2.883 178.781 175.900 -0.002 0.000 1.146 157 Y CA 1.067 59.172 58.100 0.008 0.000 1.164 157 Y CB -0.068 38.394 38.460 0.003 0.000 0.982 157 Y HN 0.047 nan 8.280 nan 0.000 0.515 158 R N -0.356 120.238 120.500 0.156 0.000 2.115 158 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 158 R C 2.406 178.723 176.300 0.028 0.000 1.111 158 R CA 0.931 57.076 56.100 0.074 0.000 0.976 158 R CB -0.534 29.795 30.300 0.048 0.000 0.870 158 R HN 0.323 nan 8.270 nan 0.000 0.445 159 A N 1.143 123.964 122.820 0.002 0.000 1.930 159 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 159 A C 2.165 179.733 177.584 -0.026 0.000 1.175 159 A CA 1.072 53.091 52.037 -0.030 0.000 0.627 159 A CB -0.322 18.637 19.000 -0.068 0.000 0.815 159 A HN 0.158 nan 8.150 nan 0.000 0.443 160 M N -1.296 118.289 119.600 -0.025 0.000 2.117 160 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 160 M C 2.450 178.752 176.300 0.002 0.000 1.065 160 M CA 2.047 57.328 55.300 -0.032 0.000 1.114 160 M CB -0.249 32.318 32.600 -0.056 0.000 1.361 160 M HN 0.556 nan 8.290 nan 0.000 0.408 161 Q N 0.574 120.390 119.800 0.025 0.000 2.079 161 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 161 Q C 1.916 177.930 176.000 0.022 0.000 0.974 161 Q CA 2.204 58.029 55.803 0.038 0.000 0.840 161 Q CB -0.313 28.454 28.738 0.050 0.000 0.898 161 Q HN 0.454 nan 8.270 nan 0.000 0.430 162 A N 0.511 123.335 122.820 0.008 0.000 1.902 162 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 162 A C 1.846 179.421 177.584 -0.015 0.000 1.181 162 A CA 1.791 53.824 52.037 -0.006 0.000 0.623 162 A CB -0.890 18.101 19.000 -0.014 0.000 0.818 162 A HN 0.481 nan 8.150 nan 0.000 0.443 163 D N -0.653 119.736 120.400 -0.018 0.000 2.106 163 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 163 D C 2.033 178.327 176.300 -0.011 0.000 0.997 163 D CA 1.517 55.502 54.000 -0.026 0.000 0.834 163 D CB -0.845 39.934 40.800 -0.036 0.000 0.956 163 D HN 0.443 nan 8.370 nan 0.000 0.448 164 c N 0.331 118.948 118.600 0.027 0.000 2.432 164 c HA -0.073 4.497 4.570 -0.000 0.000 0.277 164 c C 2.882 176.984 174.090 0.021 0.000 1.249 164 c CA 0.385 56.766 56.329 0.087 0.000 1.725 164 c CB -1.238 41.353 42.510 0.134 0.000 2.028 164 c HN 0.296 nan 8.230 nan 0.000 0.477 165 L N 0.267 121.492 121.223 0.004 0.000 2.046 165 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 165 L C 2.840 179.669 176.870 -0.068 0.000 1.077 165 L CA 1.898 56.726 54.840 -0.020 0.000 0.747 165 L CB -0.870 41.188 42.059 -0.002 0.000 0.896 165 L HN 0.508 nan 8.230 nan 0.000 0.432 166 Q N 0.345 120.100 119.800 -0.074 0.000 2.084 166 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 166 Q C 2.197 178.076 176.000 -0.201 0.000 0.978 166 Q CA 1.502 57.241 55.803 -0.107 0.000 0.844 166 Q CB 0.152 28.841 28.738 -0.082 0.000 0.898 166 Q HN 0.437 nan 8.270 nan 0.000 0.426 167 K N 0.140 120.387 120.400 -0.255 0.000 2.057 167 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 167 K C 2.145 178.263 176.600 -0.802 0.000 1.049 167 K CA 1.044 56.978 56.287 -0.588 0.000 0.931 167 K CB -0.217 32.021 32.500 -0.436 0.000 0.714 167 K HN 0.146 nan 8.250 nan 0.000 0.440 168 L N 1.855 122.849 121.223 -0.383 0.000 2.012 168 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 168 L C 2.472 179.217 176.870 -0.208 0.000 1.073 168 L CA 1.844 56.538 54.840 -0.243 0.000 0.748 168 L CB -0.654 41.349 42.059 -0.093 0.000 0.891 168 L HN 0.136 nan 8.230 nan 0.000 0.431 169 Q N -0.237 119.459 119.800 -0.174 0.000 2.061 169 Q HA -0.275 4.064 4.340 -0.000 0.000 0.204 169 Q C 2.508 178.434 176.000 -0.124 0.000 0.984 169 Q CA 2.323 58.051 55.803 -0.125 0.000 0.846 169 Q CB -0.348 28.335 28.738 -0.092 0.000 0.902 169 Q HN 0.542 nan 8.270 nan 0.000 0.421 170 R N -1.346 119.044 120.500 -0.184 0.000 2.081 170 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 170 R C 1.751 178.062 176.300 0.019 0.000 1.131 170 R CA 1.552 57.580 56.100 -0.120 0.000 0.960 170 R CB -0.324 29.871 30.300 -0.174 0.000 0.856 170 R HN 0.354 nan 8.270 nan 0.000 0.436 171 Y N 0.829 121.092 120.300 -0.062 0.000 2.293 171 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 171 Y C 2.083 178.000 175.900 0.028 0.000 1.137 171 Y CA 0.569 58.654 58.100 -0.026 0.000 1.202 171 Y CB -0.535 37.862 38.460 -0.106 0.000 0.990 171 Y HN 0.072 nan 8.280 nan 0.000 0.537 172 L N -0.138 121.127 121.223 0.070 0.000 2.156 172 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 172 L C 2.497 179.367 176.870 0.001 0.000 1.095 172 L CA 1.166 55.979 54.840 -0.046 0.000 0.770 172 L CB -0.367 41.550 42.059 -0.235 0.000 0.914 172 L HN 0.100 nan 8.230 nan 0.000 0.439 173 K N -0.004 120.404 120.400 0.012 0.000 2.155 173 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 173 K C 2.133 178.760 176.600 0.046 0.000 1.052 173 K CA 1.217 57.512 56.287 0.014 0.000 0.948 173 K CB 0.159 32.657 32.500 -0.003 0.000 0.728 173 K HN 0.149 nan 8.250 nan 0.000 0.448 174 S N 0.402 116.148 115.700 0.076 0.000 2.353 174 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 174 S C 1.182 175.839 174.600 0.096 0.000 1.035 174 S CA 1.179 59.411 58.200 0.054 0.000 1.025 174 S CB -0.284 62.923 63.200 0.011 0.000 0.902 174 S HN 0.565 nan 8.310 nan 0.000 0.440 175 G N 0.000 108.952 108.800 0.254 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 175 G CA 0.000 45.314 45.100 0.356 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925