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 1s4i_1_D DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIYE DATA SEQUENCE KGScVRPDFE SAGGPFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE L 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.547 177.584 -0.062 0.000 1.274 40 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 40 A CB 0.000 19.020 19.000 0.033 0.000 0.831 41 F N 0.062 120.032 119.950 0.033 0.000 2.425 41 F HA 0.621 5.148 4.527 -0.000 0.000 0.331 41 F C 1.338 177.163 175.800 0.042 0.000 1.085 41 F CA 1.374 59.414 58.000 0.067 0.000 1.028 41 F CB 2.567 41.643 39.000 0.127 0.000 1.177 41 F HN 0.847 nan 8.300 nan 0.000 0.487 42 G N 0.025 108.957 108.800 0.220 0.000 2.310 42 G HA2 -0.024 3.937 3.960 0.002 0.000 0.185 42 G HA3 -0.024 3.937 3.960 0.002 0.000 0.185 42 G C 0.061 175.006 174.900 0.075 0.000 1.460 42 G CA -0.072 45.070 45.100 0.069 0.000 0.660 42 G HN 0.528 nan 8.290 nan 0.000 1.081 43 H N 1.376 120.538 119.070 0.153 0.000 2.680 43 H HA 0.192 4.750 4.556 0.003 0.000 0.224 43 H C -0.189 175.219 175.328 0.134 0.000 1.866 43 H CA -0.509 55.612 56.048 0.122 0.000 1.302 43 H CB -0.504 29.322 29.762 0.105 0.000 1.709 43 H HN 0.422 nan 8.280 nan 0.000 0.537 44 H N 1.522 120.666 119.070 0.123 0.000 3.187 44 H HA 0.091 4.648 4.556 0.001 0.000 0.286 44 H C -0.124 175.250 175.328 0.076 0.000 0.944 44 H CA -0.080 56.006 56.048 0.062 0.000 1.429 44 H CB 0.164 29.894 29.762 -0.053 0.000 1.483 44 H HN 0.232 nan 8.280 nan 0.000 0.555 45 V N 2.947 122.748 119.914 -0.189 0.000 2.495 45 V HA 0.374 4.495 4.120 0.002 0.000 0.298 45 V C -0.246 175.761 176.094 -0.146 0.000 1.031 45 V CA -1.131 61.126 62.300 -0.073 0.000 0.871 45 V CB 1.822 33.633 31.823 -0.020 0.000 0.988 45 V HN 0.780 nan 8.190 nan 0.000 0.432 46 Q N 4.178 123.964 119.800 -0.023 0.000 2.286 46 Q HA 0.580 4.922 4.340 0.002 0.000 0.257 46 Q C -0.848 175.143 176.000 -0.015 0.000 0.941 46 Q CA -0.251 55.556 55.803 0.007 0.000 0.912 46 Q CB 1.832 30.611 28.738 0.067 0.000 1.192 46 Q HN 0.756 nan 8.270 nan 0.000 0.410 47 L N 3.221 124.429 121.223 -0.026 0.000 2.292 47 L HA 0.492 4.833 4.340 0.002 0.000 0.284 47 L C -0.246 176.603 176.870 -0.034 0.000 1.065 47 L CA -0.936 53.871 54.840 -0.055 0.000 0.806 47 L CB 0.838 42.846 42.059 -0.084 0.000 1.175 47 L HN 0.384 nan 8.230 nan 0.000 0.431 48 V N -0.453 119.426 119.914 -0.057 0.000 2.680 48 V HA 0.595 4.716 4.120 0.002 0.000 0.309 48 V C -0.345 175.768 176.094 0.032 0.000 1.052 48 V CA -0.926 61.373 62.300 -0.002 0.000 0.908 48 V CB 1.581 33.430 31.823 0.043 0.000 1.001 48 V HN 0.853 nan 8.190 nan 0.000 0.431 49 N N 3.366 122.123 118.700 0.096 0.000 2.514 49 N HA 0.371 5.112 4.740 0.002 0.000 0.299 49 N C 0.692 176.376 175.510 0.290 0.000 1.292 49 N CA -0.600 52.550 53.050 0.167 0.000 0.963 49 N CB 0.447 38.985 38.487 0.085 0.000 1.124 49 N HN 0.583 nan 8.380 nan 0.000 0.580 50 R N -1.112 119.503 120.500 0.192 0.000 2.189 50 R HA -0.009 4.332 4.340 0.002 0.000 0.218 50 R C 0.758 177.059 176.300 0.001 0.000 1.074 50 R CA 1.022 57.146 56.100 0.040 0.000 0.991 50 R CB -0.089 30.182 30.300 -0.047 0.000 0.883 50 R HN 0.754 nan 8.270 nan 0.000 0.457 51 E N -0.216 120.002 120.200 0.029 0.000 2.419 51 E HA 0.041 4.392 4.350 0.002 0.000 0.190 51 E C 0.683 177.300 176.600 0.028 0.000 1.040 51 E CA 0.624 57.032 56.400 0.012 0.000 0.900 51 E CB 0.556 30.259 29.700 0.006 0.000 1.054 51 E HN 0.302 nan 8.360 nan 0.000 0.462 52 G N 1.799 110.634 108.800 0.059 0.000 2.184 52 G HA2 -0.339 3.622 3.960 0.002 0.000 0.264 52 G HA3 -0.339 3.622 3.960 0.002 0.000 0.264 52 G C 0.238 175.170 174.900 0.053 0.000 0.975 52 G CA 0.498 45.637 45.100 0.065 0.000 0.642 52 G HN 0.354 nan 8.290 nan 0.000 0.536 53 K N 1.150 121.577 120.400 0.045 0.000 2.412 53 K HA 0.532 4.853 4.320 0.002 0.000 0.281 53 K C 0.827 177.446 176.600 0.033 0.000 1.027 53 K CA 0.312 56.619 56.287 0.033 0.000 0.989 53 K CB 0.476 32.990 32.500 0.024 0.000 0.935 53 K HN 0.598 nan 8.250 nan 0.000 0.475 54 A N 3.698 126.536 122.820 0.029 0.000 2.451 54 A HA 0.196 4.517 4.320 0.002 0.000 0.266 54 A C 0.577 178.173 177.584 0.020 0.000 1.119 54 A CA -0.352 51.703 52.037 0.029 0.000 0.786 54 A CB -0.067 18.955 19.000 0.038 0.000 1.061 54 A HN 0.633 nan 8.150 nan 0.000 0.503 55 V N 0.694 120.611 119.914 0.005 0.000 3.078 55 V HA 0.670 4.791 4.120 0.002 0.000 0.344 55 V C 0.620 176.686 176.094 -0.047 0.000 1.409 55 V CA 0.451 62.740 62.300 -0.017 0.000 1.146 55 V CB -1.062 30.746 31.823 -0.024 0.000 1.126 55 V HN 2.233 nan 8.190 nan 0.000 0.513 56 G N 1.255 110.046 108.800 -0.015 0.000 2.255 56 G HA2 0.207 4.168 3.960 0.002 0.000 0.216 56 G HA3 0.207 4.168 3.960 0.002 0.000 0.216 56 G C -0.906 174.009 174.900 0.024 0.000 1.307 56 G CA -0.087 45.006 45.100 -0.012 0.000 1.162 56 G HN 1.588 nan 8.290 nan 0.000 0.494 57 F N -1.403 118.411 119.950 -0.226 0.000 2.686 57 F HA 0.888 5.414 4.527 -0.002 0.000 0.311 57 F C -0.991 174.572 175.800 -0.394 0.000 1.128 57 F CA -1.543 56.242 58.000 -0.357 0.000 0.946 57 F CB 1.398 40.105 39.000 -0.487 0.000 1.336 57 F HN 0.588 nan 8.300 nan 0.000 0.457 58 I N 1.437 121.902 120.570 -0.176 0.000 2.608 58 I HA 0.410 4.582 4.170 0.002 0.000 0.295 58 I C -1.161 174.945 176.117 -0.019 0.000 1.049 58 I CA -0.658 60.501 61.300 -0.237 0.000 1.063 58 I CB 2.416 40.181 38.000 -0.391 0.000 1.248 58 I HN 0.856 nan 8.210 nan 0.000 0.424 59 E N 6.465 126.715 120.200 0.084 0.000 2.359 59 E HA 0.789 5.141 4.350 0.002 0.000 0.266 59 E C -1.138 175.695 176.600 0.389 0.000 0.920 59 E CA -0.928 55.621 56.400 0.249 0.000 0.788 59 E CB 3.026 32.939 29.700 0.356 0.000 1.279 59 E HN 0.547 nan 8.360 nan 0.000 0.438 60 I N -1.973 118.876 120.570 0.465 0.000 2.969 60 I HA 0.660 4.831 4.170 0.002 0.000 0.307 60 I C -1.145 175.087 176.117 0.191 0.000 1.149 60 I CA -1.104 60.432 61.300 0.394 0.000 1.008 60 I CB 2.289 40.442 38.000 0.256 0.000 1.232 60 I HN 0.725 nan 8.210 nan 0.000 0.435 61 K N 2.075 122.403 120.400 -0.120 0.000 2.509 61 K HA 0.512 4.834 4.320 0.002 0.000 0.266 61 K C -1.289 175.227 176.600 -0.140 0.000 0.987 61 K CA -0.825 55.300 56.287 -0.270 0.000 0.868 61 K CB 2.075 34.141 32.500 -0.724 0.000 1.421 61 K HN 0.692 nan 8.250 nan 0.000 0.444 62 E N 1.167 121.307 120.200 -0.100 0.000 2.344 62 E HA 0.020 4.372 4.350 0.002 0.000 0.270 62 E C -0.574 175.973 176.600 -0.089 0.000 1.021 62 E CA -0.093 56.272 56.400 -0.058 0.000 0.887 62 E CB 1.343 31.023 29.700 -0.033 0.000 0.997 62 E HN 0.499 nan 8.360 nan 0.000 0.429 63 S N 2.600 118.272 115.700 -0.048 0.000 2.601 63 S HA 0.100 4.571 4.470 0.002 0.000 0.271 63 S C -0.906 173.675 174.600 -0.032 0.000 1.305 63 S CA -0.903 57.272 58.200 -0.042 0.000 1.022 63 S CB 0.563 63.761 63.200 -0.003 0.000 0.940 63 S HN 0.413 nan 8.310 nan 0.000 0.525 64 D N 2.116 122.499 120.400 -0.028 0.000 2.392 64 D HA 0.467 5.109 4.640 0.002 0.000 0.228 64 D C -0.690 175.607 176.300 -0.005 0.000 1.074 64 D CA -0.707 53.284 54.000 -0.015 0.000 0.838 64 D CB 0.860 41.650 40.800 -0.017 0.000 1.067 64 D HN 0.469 nan 8.370 nan 0.000 0.511 65 D N 0.570 120.969 120.400 -0.001 0.000 2.447 65 D HA 0.302 4.943 4.640 0.002 0.000 0.265 65 D C 0.004 176.308 176.300 0.007 0.000 1.250 65 D CA -0.629 53.371 54.000 0.002 0.000 1.046 65 D CB 1.087 41.889 40.800 0.003 0.000 1.095 65 D HN 0.396 nan 8.370 nan 0.000 0.555 66 E N -1.124 119.082 120.200 0.011 0.000 2.299 66 E HA 0.450 4.802 4.350 0.002 0.000 0.260 66 E C 0.582 177.196 176.600 0.022 0.000 0.944 66 E CA -0.616 55.792 56.400 0.014 0.000 0.815 66 E CB 1.422 31.132 29.700 0.016 0.000 1.252 66 E HN 0.557 nan 8.360 nan 0.000 0.418 67 G N 0.970 109.786 108.800 0.026 0.000 2.611 67 G HA2 -0.301 3.661 3.960 0.002 0.000 0.301 67 G HA3 -0.301 3.661 3.960 0.002 0.000 0.301 67 G C -0.509 174.411 174.900 0.034 0.000 1.233 67 G CA 0.442 45.564 45.100 0.035 0.000 0.993 67 G HN 0.467 nan 8.290 nan 0.000 0.553 68 L N 0.412 121.666 121.223 0.053 0.000 2.354 68 L HA 0.568 4.909 4.340 0.002 0.000 0.264 68 L C -1.094 175.828 176.870 0.087 0.000 1.008 68 L CA -1.057 53.817 54.840 0.057 0.000 0.819 68 L CB 2.263 44.370 42.059 0.080 0.000 1.339 68 L HN 0.448 nan 8.230 nan 0.000 0.420 69 D N 2.107 122.553 120.400 0.077 0.000 2.168 69 D HA 0.596 5.238 4.640 0.002 0.000 0.246 69 D C -0.600 175.893 176.300 0.322 0.000 1.050 69 D CA 0.025 54.127 54.000 0.170 0.000 0.857 69 D CB 2.348 43.231 40.800 0.138 0.000 1.169 69 D HN 0.220 nan 8.370 nan 0.000 0.453 70 I N 1.314 122.083 120.570 0.332 0.000 2.436 70 I HA 0.172 4.344 4.170 0.002 0.000 0.289 70 I C -0.105 176.162 176.117 0.250 0.000 1.010 70 I CA -0.706 60.768 61.300 0.290 0.000 1.098 70 I CB 1.921 40.044 38.000 0.204 0.000 1.266 70 I HN 0.265 nan 8.210 nan 0.000 0.434 71 H N 7.431 126.501 119.070 0.000 0.000 2.638 71 H HA 0.514 5.073 4.556 0.005 0.000 0.303 71 H C -1.387 173.777 175.328 -0.273 0.000 1.034 71 H CA -0.754 55.143 56.048 -0.252 0.000 1.225 71 H CB 1.481 30.847 29.762 -0.659 0.000 1.394 71 H HN 0.587 nan 8.280 nan 0.000 0.477 72 I N 4.597 125.029 120.570 -0.230 0.000 2.354 72 I HA 0.196 4.368 4.170 0.002 0.000 0.292 72 I C -0.817 174.942 176.117 -0.596 0.000 0.989 72 I CA -0.229 60.797 61.300 -0.457 0.000 1.188 72 I CB 1.239 38.996 38.000 -0.405 0.000 1.342 72 I HN 0.449 nan 8.210 nan 0.000 0.457 73 S N 6.550 121.707 115.700 -0.905 0.000 2.652 73 S HA 0.804 5.275 4.470 0.002 0.000 0.252 73 S C -0.761 173.484 174.600 -0.592 0.000 1.219 73 S CA -0.342 57.380 58.200 -0.797 0.000 1.151 73 S CB 0.690 63.240 63.200 -1.084 0.000 1.080 73 S HN 0.781 nan 8.310 nan 0.000 0.481 74 A N 4.115 126.715 122.820 -0.366 0.000 2.423 74 A HA 0.907 5.229 4.320 0.002 0.000 0.304 74 A C -0.394 177.090 177.584 -0.167 0.000 1.104 74 A CA -0.901 50.983 52.037 -0.254 0.000 0.757 74 A CB 1.208 20.059 19.000 -0.249 0.000 1.313 74 A HN 0.886 nan 8.150 nan 0.000 0.423 75 N N -1.265 117.368 118.700 -0.112 0.000 3.157 75 N HA 0.494 5.235 4.740 0.002 0.000 0.291 75 N C -0.492 174.988 175.510 -0.051 0.000 1.515 75 N CA -0.228 52.778 53.050 -0.074 0.000 0.807 75 N CB 1.447 39.902 38.487 -0.054 0.000 1.672 75 N HN 0.716 nan 8.380 nan 0.000 0.592 76 S N -0.957 114.722 115.700 -0.035 0.000 3.672 76 S HA -0.121 4.350 4.470 0.002 0.000 0.319 76 S C -0.204 174.383 174.600 -0.022 0.000 1.151 76 S CA 0.440 58.627 58.200 -0.021 0.000 0.911 76 S CB -1.873 61.319 63.200 -0.013 0.000 0.939 76 S HN 0.447 nan 8.310 nan 0.000 0.524 77 L N 0.117 121.322 121.223 -0.030 0.000 2.335 77 L HA 0.558 4.900 4.340 0.002 0.000 0.268 77 L C 0.934 177.793 176.870 -0.018 0.000 1.016 77 L CA -1.046 53.779 54.840 -0.025 0.000 0.805 77 L CB 0.598 42.632 42.059 -0.041 0.000 1.311 77 L HN 0.137 nan 8.230 nan 0.000 0.456 78 R N 1.631 122.125 120.500 -0.011 0.000 2.288 78 R HA 0.202 4.543 4.340 0.002 0.000 0.330 78 R C -2.354 173.940 176.300 -0.010 0.000 1.069 78 R CA -1.405 54.691 56.100 -0.007 0.000 0.941 78 R CB 0.481 30.781 30.300 -0.000 0.000 0.998 78 R HN 0.186 nan 8.270 nan 0.000 0.452 79 P HA -0.029 nan 4.420 nan 0.000 0.260 79 P C 0.377 177.673 177.300 -0.007 0.000 1.172 79 P CA 1.250 64.343 63.100 -0.011 0.000 0.760 79 P CB 0.847 32.541 31.700 -0.009 0.000 0.773 80 G N 2.328 111.124 108.800 -0.008 0.000 2.268 80 G HA2 -0.229 3.733 3.960 0.002 0.000 0.240 80 G HA3 -0.229 3.733 3.960 0.002 0.000 0.240 80 G C 0.484 175.384 174.900 -0.001 0.000 1.010 80 G CA -0.001 45.097 45.100 -0.004 0.000 0.618 80 G HN 0.850 nan 8.290 nan 0.000 0.516 81 A N 0.497 123.316 122.820 -0.002 0.000 2.445 81 A HA 0.633 4.955 4.320 0.002 0.000 0.242 81 A C 0.800 178.387 177.584 0.005 0.000 1.075 81 A CA 1.079 53.117 52.037 0.003 0.000 0.777 81 A CB 0.332 19.335 19.000 0.005 0.000 1.013 81 A HN 1.291 nan 8.150 nan 0.000 0.493 82 S N 1.383 117.089 115.700 0.010 0.000 2.499 82 S HA 0.604 5.076 4.470 0.002 0.000 0.279 82 S C -0.440 174.176 174.600 0.026 0.000 1.219 82 S CA -0.409 57.802 58.200 0.018 0.000 1.062 82 S CB 0.506 63.716 63.200 0.018 0.000 0.978 82 S HN 0.508 nan 8.310 nan 0.000 0.489 83 L N 2.176 123.423 121.223 0.041 0.000 2.381 83 L HA 0.554 4.896 4.340 0.002 0.000 0.274 83 L C 0.821 177.753 176.870 0.103 0.000 0.988 83 L CA -1.019 53.858 54.840 0.063 0.000 0.824 83 L CB 1.662 43.747 42.059 0.044 0.000 1.263 83 L HN 0.826 nan 8.230 nan 0.000 0.410 84 G N 1.713 110.577 108.800 0.106 0.000 2.391 84 G HA2 0.221 4.182 3.960 0.002 0.000 0.234 84 G HA3 0.221 4.182 3.960 0.002 0.000 0.234 84 G C -1.204 173.754 174.900 0.097 0.000 1.284 84 G CA 0.276 45.407 45.100 0.052 0.000 0.873 84 G HN 0.383 nan 8.290 nan 0.000 0.549 85 F N 2.583 122.359 119.950 -0.290 0.000 2.653 85 F HA 0.528 5.057 4.527 0.003 0.000 0.327 85 F C -0.597 175.093 175.800 -0.184 0.000 1.195 85 F CA -1.261 56.671 58.000 -0.113 0.000 0.993 85 F CB 1.108 40.143 39.000 0.059 0.000 1.259 85 F HN 0.676 nan 8.300 nan 0.000 0.478 86 H N 4.746 123.815 119.070 -0.002 0.000 2.985 86 H HA 0.659 5.217 4.556 0.003 0.000 0.360 86 H C -1.004 174.119 175.328 -0.341 0.000 1.221 86 H CA -1.167 54.749 56.048 -0.220 0.000 1.121 86 H CB 2.344 31.966 29.762 -0.233 0.000 1.854 86 H HN 0.418 nan 8.280 nan 0.000 0.551 87 I N 2.188 122.556 120.570 -0.338 0.000 2.336 87 I HA 0.214 4.386 4.170 0.002 0.000 0.292 87 I C -0.796 175.078 176.117 -0.406 0.000 0.991 87 I CA -0.387 60.634 61.300 -0.465 0.000 1.227 87 I CB 0.451 38.097 38.000 -0.590 0.000 1.366 87 I HN 0.382 nan 8.210 nan 0.000 0.466 88 Y N 3.197 123.393 120.300 -0.174 0.000 2.488 88 Y HA 0.169 4.720 4.550 0.002 0.000 0.325 88 Y C 1.421 177.291 175.900 -0.051 0.000 1.204 88 Y CA -0.660 57.404 58.100 -0.060 0.000 1.229 88 Y CB 1.043 39.485 38.460 -0.030 0.000 1.274 88 Y HN 0.589 nan 8.280 nan 0.000 0.493 89 E N -0.078 120.225 120.200 0.171 0.000 2.481 89 E HA 0.082 4.433 4.350 0.002 0.000 0.195 89 E C -0.641 176.008 176.600 0.081 0.000 1.047 89 E CA 0.518 57.010 56.400 0.154 0.000 0.867 89 E CB 0.163 29.948 29.700 0.142 0.000 0.858 89 E HN 0.399 nan 8.360 nan 0.000 0.513 90 K N 0.672 121.110 120.400 0.063 0.000 2.345 90 K HA 0.324 4.646 4.320 0.002 0.000 0.255 90 K C -0.175 176.430 176.600 0.008 0.000 0.934 90 K CA -0.601 55.705 56.287 0.031 0.000 0.801 90 K CB 1.936 34.459 32.500 0.038 0.000 1.137 90 K HN 0.094 nan 8.250 nan 0.000 0.424 91 G N 1.345 110.141 108.800 -0.006 0.000 3.180 91 G HA2 0.021 3.982 3.960 0.002 0.000 0.252 91 G HA3 0.021 3.982 3.960 0.002 0.000 0.252 91 G C -0.189 174.716 174.900 0.009 0.000 0.871 91 G CA 0.199 45.294 45.100 -0.008 0.000 1.979 91 G HN 0.336 nan 8.290 nan 0.000 0.624 92 S N -0.464 115.244 115.700 0.013 0.000 2.619 92 S HA 0.416 4.888 4.470 0.002 0.000 0.280 92 S C -0.790 173.830 174.600 0.033 0.000 1.150 92 S CA -0.697 57.519 58.200 0.026 0.000 0.978 92 S CB 1.226 64.446 63.200 0.032 0.000 1.041 92 S HN 0.181 nan 8.310 nan 0.000 0.485 93 c N 5.249 123.874 118.600 0.042 0.000 2.492 93 c HA 0.562 5.133 4.570 0.002 0.000 0.284 93 c C -0.311 173.895 174.090 0.193 0.000 1.082 93 c CA -0.554 55.812 56.329 0.062 0.000 1.555 93 c CB -0.566 41.897 42.510 -0.078 0.000 1.798 93 c HN 0.732 nan 8.230 nan 0.000 0.413 94 V N 4.999 125.065 119.914 0.252 0.000 2.328 94 V HA 0.352 4.473 4.120 0.002 0.000 0.278 94 V C 0.758 176.936 176.094 0.140 0.000 1.021 94 V CA -0.608 61.799 62.300 0.177 0.000 0.838 94 V CB 0.689 32.559 31.823 0.078 0.000 0.999 94 V HN 0.922 nan 8.190 nan 0.000 0.447 95 R N 7.401 127.967 120.500 0.109 0.000 2.862 95 R HA 0.045 4.387 4.340 0.002 0.000 0.267 95 R C -0.946 175.191 176.300 -0.271 0.000 0.995 95 R CA -0.022 55.996 56.100 -0.137 0.000 1.140 95 R CB -0.198 30.096 30.300 -0.010 0.000 1.031 95 R HN 0.493 nan 8.270 nan 0.000 0.459 96 P HA -0.160 nan 4.420 nan 0.000 0.216 96 P C -0.174 176.580 177.300 -0.911 0.000 1.150 96 P CA 1.648 64.436 63.100 -0.520 0.000 0.843 96 P CB 0.099 31.627 31.700 -0.285 0.000 0.787 97 D N -3.519 116.440 120.400 -0.734 0.000 2.538 97 D HA 0.169 4.810 4.640 0.002 0.000 0.241 97 D C -0.273 175.889 176.300 -0.230 0.000 1.297 97 D CA -0.357 53.387 54.000 -0.428 0.000 0.804 97 D CB -0.036 40.632 40.800 -0.220 0.000 1.122 97 D HN -0.194 nan 8.370 nan 0.000 0.519 98 F N 0.679 120.577 119.950 -0.087 0.000 3.054 98 F HA -0.265 4.264 4.527 0.003 0.000 0.264 98 F C 1.614 177.334 175.800 -0.132 0.000 0.956 98 F CA 0.341 58.276 58.000 -0.109 0.000 0.882 98 F CB -1.429 37.483 39.000 -0.147 0.000 0.841 98 F HN 0.133 nan 8.300 nan 0.000 0.720 99 E N -0.131 120.075 120.200 0.009 0.000 2.208 99 E HA -0.055 4.296 4.350 0.002 0.000 0.193 99 E C 1.453 178.057 176.600 0.007 0.000 0.988 99 E CA 1.101 57.493 56.400 -0.013 0.000 0.828 99 E CB -0.201 29.486 29.700 -0.022 0.000 0.763 99 E HN 0.469 nan 8.360 nan 0.000 0.478 100 S N 0.704 116.420 115.700 0.026 0.000 4.183 100 S HA 0.518 4.989 4.470 0.002 0.000 0.195 100 S C 0.248 174.902 174.600 0.089 0.000 1.421 100 S CA -0.377 57.849 58.200 0.044 0.000 0.920 100 S CB 0.150 63.367 63.200 0.029 0.000 1.525 100 S HN 0.174 nan 8.310 nan 0.000 0.447 101 A N 1.448 124.304 122.820 0.059 0.000 2.281 101 A HA 1.022 5.343 4.320 0.002 0.000 0.329 101 A C 0.734 178.328 177.584 0.016 0.000 1.122 101 A CA -0.276 51.781 52.037 0.033 0.000 0.850 101 A CB 0.783 19.803 19.000 0.033 0.000 1.207 101 A HN 1.831 nan 8.150 nan 0.000 0.495 102 G N -1.825 106.997 108.800 0.037 0.000 2.392 102 G HA2 0.576 4.538 3.960 0.002 0.000 0.677 102 G HA3 0.576 4.538 3.960 0.002 0.000 0.677 102 G C -0.238 174.737 174.900 0.124 0.000 1.334 102 G CA -0.103 45.049 45.100 0.086 0.000 0.961 102 G HN 2.388 nan 8.290 nan 0.000 0.616 103 G N -0.937 108.000 108.800 0.228 0.000 2.554 103 G HA2 0.912 4.873 3.960 0.002 0.000 0.306 103 G HA3 0.912 4.873 3.960 0.002 0.000 0.306 103 G C -3.339 171.737 174.900 0.294 0.000 1.320 103 G CA -0.066 45.241 45.100 0.345 0.000 0.800 103 G HN 0.856 nan 8.290 nan 0.000 0.481 104 P HA 0.220 nan 4.420 nan 0.000 0.267 104 P C -0.607 176.507 177.300 -0.310 0.000 1.205 104 P CA -0.121 62.730 63.100 -0.416 0.000 0.765 104 P CB 0.393 31.642 31.700 -0.751 0.000 0.828 105 F N 4.187 123.886 119.950 -0.418 0.000 2.494 105 F HA 0.200 4.729 4.527 0.003 0.000 0.369 105 F C 0.399 176.062 175.800 -0.227 0.000 1.098 105 F CA 0.265 58.107 58.000 -0.263 0.000 1.154 105 F CB 0.014 38.860 39.000 -0.255 0.000 1.103 105 F HN 0.283 nan 8.300 nan 0.000 0.549 106 N N 7.458 125.757 118.700 -0.669 0.000 2.785 106 N HA 0.279 5.020 4.740 0.002 0.000 0.224 106 N C -2.335 172.919 175.510 -0.426 0.000 1.448 106 N CA -1.097 51.698 53.050 -0.424 0.000 0.748 106 N CB 0.737 39.116 38.487 -0.180 0.000 1.385 106 N HN 0.225 nan 8.380 nan 0.000 0.538 107 P HA 0.103 nan 4.420 nan 0.000 0.245 107 P C 0.373 177.550 177.300 -0.205 0.000 1.206 107 P CA 0.187 63.056 63.100 -0.386 0.000 0.781 107 P CB 0.535 31.967 31.700 -0.446 0.000 0.994 108 L N -0.235 120.885 121.223 -0.172 0.000 2.653 108 L HA 0.231 4.573 4.340 0.002 0.000 0.231 108 L C 0.326 177.169 176.870 -0.045 0.000 1.153 108 L CA -0.489 54.305 54.840 -0.077 0.000 0.933 108 L CB -1.994 40.044 42.059 -0.035 0.000 1.175 108 L HN -0.043 nan 8.230 nan 0.000 0.473 109 N N 1.233 119.900 118.700 -0.056 0.000 2.691 109 N HA -0.254 4.487 4.740 0.002 0.000 0.277 109 N C -0.217 175.287 175.510 -0.010 0.000 1.029 109 N CA 0.716 53.752 53.050 -0.024 0.000 0.798 109 N CB -0.163 38.310 38.487 -0.024 0.000 0.922 109 N HN 0.281 nan 8.380 nan 0.000 0.562 110 K N 0.811 121.209 120.400 -0.004 0.000 2.288 110 K HA 0.387 4.709 4.320 0.002 0.000 0.234 110 K C 0.256 176.779 176.600 -0.128 0.000 1.037 110 K CA -0.768 55.489 56.287 -0.050 0.000 0.914 110 K CB 0.830 33.307 32.500 -0.037 0.000 1.197 110 K HN 0.288 nan 8.250 nan 0.000 0.471 111 E N 0.676 120.765 120.200 -0.186 0.000 2.342 111 E HA 0.033 4.384 4.350 0.002 0.000 0.257 111 E C -0.462 175.759 176.600 -0.631 0.000 1.150 111 E CA -0.375 55.878 56.400 -0.245 0.000 0.926 111 E CB 0.393 30.019 29.700 -0.123 0.000 1.074 111 E HN 0.383 nan 8.360 nan 0.000 0.449 112 H N -0.223 118.471 119.070 -0.626 0.000 2.803 112 H HA 0.355 4.912 4.556 0.002 0.000 0.330 112 H C -0.078 175.053 175.328 -0.328 0.000 1.057 112 H CA 1.388 57.073 56.048 -0.604 0.000 1.458 112 H CB 0.274 29.937 29.762 -0.165 0.000 1.470 112 H HN 0.599 nan 8.280 nan 0.000 0.560 113 G N 3.688 111.845 108.800 -1.071 0.000 2.841 113 G HA2 -0.176 3.786 3.960 0.002 0.000 0.684 113 G HA3 -0.176 3.786 3.960 0.002 0.000 0.684 113 G C 0.146 174.816 174.900 -0.383 0.000 1.273 113 G CA -0.284 44.342 45.100 -0.790 0.000 0.811 113 G HN 0.610 nan 8.290 nan 0.000 0.631 114 F N 0.664 120.464 119.950 -0.250 0.000 2.216 114 F HA -0.098 4.430 4.527 0.002 0.000 0.300 114 F C 2.411 178.153 175.800 -0.097 0.000 1.085 114 F CA 1.109 58.986 58.000 -0.205 0.000 1.326 114 F CB 0.089 38.855 39.000 -0.390 0.000 1.027 114 F HN 0.441 nan 8.300 nan 0.000 0.497 115 N N -0.339 118.451 118.700 0.151 0.000 2.463 115 N HA -0.087 4.655 4.740 0.002 0.000 0.181 115 N C 0.167 175.708 175.510 0.052 0.000 1.078 115 N CA 0.350 53.466 53.050 0.111 0.000 0.902 115 N CB -0.452 38.122 38.487 0.145 0.000 0.970 115 N HN 0.110 nan 8.380 nan 0.000 0.451 116 N N 2.114 120.824 118.700 0.017 0.000 2.406 116 N HA 0.136 4.877 4.740 0.002 0.000 0.251 116 N C -1.758 173.736 175.510 -0.026 0.000 1.069 116 N CA -1.714 51.329 53.050 -0.011 0.000 0.947 116 N CB 1.543 40.003 38.487 -0.045 0.000 1.111 116 N HN -0.123 nan 8.380 nan 0.000 0.497 117 P HA -0.137 nan 4.420 nan 0.000 0.218 117 P C 0.677 177.941 177.300 -0.059 0.000 1.150 117 P CA 1.565 64.642 63.100 -0.040 0.000 0.841 117 P CB 0.253 31.936 31.700 -0.029 0.000 0.784 118 M N -2.164 117.403 119.600 -0.055 0.000 2.383 118 M HA 0.220 4.702 4.480 0.002 0.000 0.247 118 M C 0.936 177.190 176.300 -0.077 0.000 1.117 118 M CA -0.121 55.139 55.300 -0.065 0.000 0.995 118 M CB 0.198 32.767 32.600 -0.051 0.000 1.480 118 M HN -0.223 nan 8.290 nan 0.000 0.485 119 G N -1.089 107.661 108.800 -0.083 0.000 2.444 119 G HA2 0.359 4.320 3.960 0.002 0.000 0.268 119 G HA3 0.359 4.320 3.960 0.002 0.000 0.268 119 G C -0.306 174.595 174.900 0.002 0.000 1.203 119 G CA -0.033 44.992 45.100 -0.124 0.000 0.835 119 G HN 0.651 nan 8.290 nan 0.000 0.543 120 H N 0.654 119.577 119.070 -0.245 0.000 6.244 120 H HA -0.065 4.492 4.556 0.002 0.000 0.866 120 H C -0.603 174.624 175.328 -0.168 0.000 1.930 120 H CA -0.562 55.391 56.048 -0.159 0.000 1.387 120 H CB -0.679 29.030 29.762 -0.088 0.000 4.661 120 H HN 0.768 nan 8.280 nan 0.000 0.685 121 H N 0.142 119.088 119.070 -0.208 0.000 2.848 121 H HA 0.188 4.746 4.556 0.002 0.000 0.317 121 H C 1.364 176.552 175.328 -0.233 0.000 1.046 121 H CA 0.376 56.288 56.048 -0.226 0.000 1.470 121 H CB 1.581 31.204 29.762 -0.232 0.000 1.483 121 H HN 0.523 nan 8.280 nan 0.000 0.548 122 A N 3.610 126.377 122.820 -0.088 0.000 1.958 122 A HA -0.203 4.119 4.320 0.002 0.000 0.221 122 A C 2.430 180.086 177.584 0.120 0.000 1.178 122 A CA 1.835 53.852 52.037 -0.033 0.000 0.642 122 A CB -0.826 18.117 19.000 -0.094 0.000 0.816 122 A HN 0.864 nan 8.150 nan 0.000 0.453 123 G N -0.894 107.977 108.800 0.118 0.000 2.920 123 G HA2 0.171 4.133 3.960 0.002 0.000 0.208 123 G HA3 0.171 4.133 3.960 0.002 0.000 0.208 123 G C -0.310 174.558 174.900 -0.053 0.000 1.159 123 G CA 0.063 45.178 45.100 0.026 0.000 0.784 123 G HN 0.372 nan 8.290 nan 0.000 0.535 124 D N 0.785 121.152 120.400 -0.056 0.000 2.371 124 D HA 0.388 5.030 4.640 0.002 0.000 0.256 124 D C 0.318 176.661 176.300 0.070 0.000 1.193 124 D CA 0.404 54.334 54.000 -0.117 0.000 0.881 124 D CB 1.589 42.046 40.800 -0.571 0.000 1.143 124 D HN 0.078 nan 8.370 nan 0.000 0.473 125 L N 3.303 124.654 121.223 0.214 0.000 2.309 125 L HA 0.497 4.838 4.340 0.002 0.000 0.261 125 L C -2.298 174.898 176.870 0.543 0.000 1.021 125 L CA -2.267 52.799 54.840 0.376 0.000 0.823 125 L CB 1.843 44.001 42.059 0.165 0.000 1.366 125 L HN 0.073 nan 8.230 nan 0.000 0.423 126 P HA 0.082 nan 4.420 nan 0.000 0.269 126 P C -1.053 176.564 177.300 0.529 0.000 1.215 126 P CA -0.295 63.145 63.100 0.566 0.000 0.780 126 P CB 0.238 32.138 31.700 0.334 0.000 0.898 127 N N 0.263 119.277 118.700 0.524 0.000 2.345 127 N HA 0.029 4.770 4.740 0.002 0.000 0.243 127 N C -0.336 175.292 175.510 0.197 0.000 1.246 127 N CA -0.058 53.174 53.050 0.303 0.000 0.863 127 N CB -0.101 38.497 38.487 0.186 0.000 1.096 127 N HN 0.309 nan 8.380 nan 0.000 0.446 128 L N 1.516 122.798 121.223 0.098 0.000 2.334 128 L HA 0.285 4.627 4.340 0.002 0.000 0.277 128 L C 0.145 177.014 176.870 -0.001 0.000 1.075 128 L CA -0.506 54.328 54.840 -0.011 0.000 0.804 128 L CB 0.858 42.821 42.059 -0.160 0.000 1.174 128 L HN 0.425 nan 8.230 nan 0.000 0.438 129 E N 3.215 123.408 120.200 -0.012 0.000 2.101 129 E HA 0.258 4.609 4.350 0.002 0.000 0.260 129 E C -0.759 175.825 176.600 -0.027 0.000 0.897 129 E CA -0.522 55.875 56.400 -0.005 0.000 0.744 129 E CB 1.765 31.471 29.700 0.010 0.000 1.140 129 E HN 0.198 nan 8.360 nan 0.000 0.419 130 V N 2.255 122.153 119.914 -0.028 0.000 2.572 130 V HA 0.240 4.361 4.120 0.002 0.000 0.291 130 V C 1.256 177.334 176.094 -0.027 0.000 1.039 130 V CA -0.184 62.094 62.300 -0.037 0.000 1.055 130 V CB 0.938 32.740 31.823 -0.034 0.000 0.969 130 V HN 0.676 nan 8.190 nan 0.000 0.482 131 G N 2.740 111.521 108.800 -0.031 0.000 2.621 131 G HA2 0.429 4.390 3.960 0.002 0.000 0.271 131 G HA3 0.429 4.390 3.960 0.002 0.000 0.271 131 G C 1.066 175.954 174.900 -0.019 0.000 1.236 131 G CA -0.010 45.076 45.100 -0.024 0.000 0.958 131 G HN 1.000 nan 8.290 nan 0.000 0.512 132 A N -0.561 122.250 122.820 -0.015 0.000 1.902 132 A HA -0.085 4.237 4.320 0.002 0.000 0.217 132 A C 2.044 179.620 177.584 -0.013 0.000 1.181 132 A CA 2.088 54.118 52.037 -0.011 0.000 0.623 132 A CB -0.702 18.293 19.000 -0.008 0.000 0.818 132 A HN 0.664 nan 8.150 nan 0.000 0.443 133 D N -1.013 119.378 120.400 -0.016 0.000 4.399 133 D HA -0.297 4.345 4.640 0.002 0.000 0.192 133 D C 1.530 177.816 176.300 -0.023 0.000 1.389 133 D CA 2.756 56.744 54.000 -0.020 0.000 0.883 133 D CB -0.556 40.228 40.800 -0.026 0.000 0.872 133 D HN 0.946 nan 8.370 nan 0.000 0.589 134 G N -0.407 108.378 108.800 -0.025 0.000 2.159 134 G HA2 -0.318 3.643 3.960 0.002 0.000 0.256 134 G HA3 -0.318 3.643 3.960 0.002 0.000 0.256 134 G C 0.240 175.114 174.900 -0.043 0.000 0.977 134 G CA 0.795 45.877 45.100 -0.029 0.000 0.652 134 G HN 0.494 nan 8.290 nan 0.000 0.531 135 K N -0.682 119.688 120.400 -0.050 0.000 2.281 135 K HA 0.769 5.090 4.320 0.002 0.000 0.242 135 K C -0.884 175.665 176.600 -0.086 0.000 0.971 135 K CA -0.831 55.412 56.287 -0.072 0.000 0.834 135 K CB 3.198 35.658 32.500 -0.066 0.000 1.181 135 K HN 0.384 nan 8.250 nan 0.000 0.435 136 V N 1.437 121.276 119.914 -0.125 0.000 2.577 136 V HA 0.397 4.519 4.120 0.002 0.000 0.303 136 V C -1.848 174.143 176.094 -0.173 0.000 1.042 136 V CA -0.334 61.883 62.300 -0.138 0.000 0.872 136 V CB 1.718 33.440 31.823 -0.168 0.000 0.998 136 V HN 0.826 nan 8.190 nan 0.000 0.423 137 D N 5.312 125.635 120.400 -0.129 0.000 2.364 137 D HA 0.496 5.137 4.640 0.002 0.000 0.251 137 D C -0.846 175.418 176.300 -0.060 0.000 1.282 137 D CA 0.089 54.013 54.000 -0.127 0.000 0.927 137 D CB 1.459 42.208 40.800 -0.084 0.000 1.267 137 D HN 0.757 nan 8.370 nan 0.000 0.531 138 V N -0.258 119.623 119.914 -0.055 0.000 3.160 138 V HA 0.723 4.845 4.120 0.002 0.000 0.310 138 V C -0.672 175.435 176.094 0.022 0.000 1.181 138 V CA -0.990 61.299 62.300 -0.019 0.000 1.047 138 V CB 1.968 33.773 31.823 -0.030 0.000 1.068 138 V HN 0.149 nan 8.190 nan 0.000 0.441 139 I N 3.086 123.665 120.570 0.015 0.000 2.406 139 I HA 0.661 4.832 4.170 0.002 0.000 0.290 139 I C 0.028 176.205 176.117 0.100 0.000 0.999 139 I CA -0.342 60.993 61.300 0.060 0.000 1.124 139 I CB 1.714 39.736 38.000 0.038 0.000 1.289 139 I HN 0.912 nan 8.210 nan 0.000 0.441 140 M N 4.511 124.202 119.600 0.151 0.000 2.602 140 M HA 0.557 5.038 4.480 0.002 0.000 0.312 140 M C -1.246 175.161 176.300 0.177 0.000 1.181 140 M CA -0.552 54.846 55.300 0.165 0.000 0.910 140 M CB 2.076 34.806 32.600 0.217 0.000 1.723 140 M HN 0.497 nan 8.290 nan 0.000 0.459 141 N N 1.515 120.297 118.700 0.137 0.000 2.456 141 N HA 0.549 5.291 4.740 0.002 0.000 0.288 141 N C -1.487 174.098 175.510 0.124 0.000 1.059 141 N CA -0.185 52.935 53.050 0.117 0.000 0.946 141 N CB 1.633 40.162 38.487 0.070 0.000 1.150 141 N HN 0.863 nan 8.380 nan 0.000 0.479 142 A N 5.203 128.098 122.820 0.125 0.000 2.654 142 A HA 0.357 4.679 4.320 0.002 0.000 0.345 142 A C -1.637 175.995 177.584 0.080 0.000 1.368 142 A CA -1.356 50.751 52.037 0.117 0.000 0.895 142 A CB 0.718 19.799 19.000 0.135 0.000 1.143 142 A HN 0.630 nan 8.150 nan 0.000 0.490 143 P HA -0.089 nan 4.420 nan 0.000 0.219 143 P C -0.155 177.169 177.300 0.040 0.000 1.150 143 P CA 1.082 64.206 63.100 0.040 0.000 0.814 143 P CB 0.249 31.962 31.700 0.021 0.000 0.787 144 D N 0.778 121.204 120.400 0.043 0.000 3.071 144 D HA 0.121 4.762 4.640 0.002 0.000 0.259 144 D C 0.592 176.960 176.300 0.113 0.000 1.331 144 D CA 0.358 54.385 54.000 0.046 0.000 0.861 144 D CB 0.009 40.797 40.800 -0.020 0.000 1.059 144 D HN 0.283 nan 8.370 nan 0.000 0.486 145 T N -3.450 111.161 114.554 0.095 0.000 2.901 145 T HA 0.696 5.047 4.350 0.002 0.000 0.293 145 T C -0.306 174.429 174.700 0.058 0.000 1.084 145 T CA -0.874 61.279 62.100 0.089 0.000 1.008 145 T CB 2.762 71.639 68.868 0.014 0.000 1.170 145 T HN -0.090 nan 8.240 nan 0.000 0.509 146 S N -0.488 115.236 115.700 0.039 0.000 2.607 146 S HA 0.595 5.066 4.470 0.002 0.000 0.273 146 S C -0.584 174.019 174.600 0.005 0.000 1.148 146 S CA -0.936 57.282 58.200 0.031 0.000 0.833 146 S CB 1.246 64.472 63.200 0.044 0.000 1.130 146 S HN 0.731 nan 8.310 nan 0.000 0.470 147 L N 1.563 122.796 121.223 0.017 0.000 2.818 147 L HA 0.444 4.785 4.340 0.002 0.000 0.243 147 L C 0.565 177.449 176.870 0.023 0.000 1.185 147 L CA 0.019 54.867 54.840 0.012 0.000 0.988 147 L CB 0.103 42.191 42.059 0.049 0.000 1.292 147 L HN 0.421 nan 8.230 nan 0.000 0.519 148 K N 2.003 122.418 120.400 0.025 0.000 2.267 148 K HA 0.160 4.482 4.320 0.002 0.000 0.282 148 K C 0.071 176.686 176.600 0.026 0.000 1.078 148 K CA -0.527 55.776 56.287 0.027 0.000 0.903 148 K CB 0.710 33.227 32.500 0.027 0.000 1.111 148 K HN -0.116 nan 8.250 nan 0.000 0.475 149 K N 1.955 122.370 120.400 0.024 0.000 2.466 149 K HA -0.090 4.231 4.320 0.002 0.000 0.278 149 K C 0.705 177.320 176.600 0.024 0.000 1.048 149 K CA 1.488 57.789 56.287 0.023 0.000 1.088 149 K CB 0.450 32.962 32.500 0.021 0.000 0.884 149 K HN 1.008 nan 8.250 nan 0.000 0.478 150 G N 2.100 110.916 108.800 0.026 0.000 2.234 150 G HA2 -0.288 3.674 3.960 0.002 0.000 0.235 150 G HA3 -0.288 3.674 3.960 0.002 0.000 0.235 150 G C 0.191 175.107 174.900 0.028 0.000 0.997 150 G CA 0.397 45.512 45.100 0.025 0.000 0.623 150 G HN 0.730 nan 8.290 nan 0.000 0.514 151 S N 0.725 116.445 115.700 0.033 0.000 2.585 151 S HA 0.455 4.926 4.470 0.002 0.000 0.273 151 S C 1.748 176.378 174.600 0.050 0.000 1.339 151 S CA 0.818 59.041 58.200 0.038 0.000 1.028 151 S CB 1.135 64.360 63.200 0.041 0.000 0.906 151 S HN 0.879 nan 8.310 nan 0.000 0.528 152 K N 3.144 123.570 120.400 0.043 0.000 2.288 152 K HA 0.123 4.444 4.320 0.002 0.000 0.201 152 K C 1.305 177.950 176.600 0.075 0.000 1.048 152 K CA 1.130 57.439 56.287 0.038 0.000 0.956 152 K CB -0.359 32.145 32.500 0.006 0.000 0.746 152 K HN 0.608 nan 8.250 nan 0.000 0.461 153 L N 1.417 122.707 121.223 0.113 0.000 2.611 153 L HA 0.131 4.473 4.340 0.002 0.000 0.229 153 L C 0.227 177.264 176.870 0.278 0.000 1.137 153 L CA -0.557 54.413 54.840 0.216 0.000 0.901 153 L CB -0.570 41.568 42.059 0.132 0.000 1.098 153 L HN 0.244 nan 8.230 nan 0.000 0.456 154 N N 1.853 120.671 118.700 0.197 0.000 2.452 154 N HA 0.003 4.744 4.740 0.002 0.000 0.266 154 N C 0.959 176.466 175.510 -0.004 0.000 1.175 154 N CA 0.104 53.204 53.050 0.082 0.000 0.945 154 N CB 0.714 39.235 38.487 0.057 0.000 1.063 154 N HN 0.295 nan 8.380 nan 0.000 0.472 155 I N 0.496 120.933 120.570 -0.221 0.000 3.728 155 I HA 0.197 4.369 4.170 0.002 0.000 0.307 155 I C 0.051 176.009 176.117 -0.266 0.000 1.276 155 I CA 0.235 61.248 61.300 -0.479 0.000 1.285 155 I CB 0.094 37.697 38.000 -0.662 0.000 1.038 155 I HN 0.321 nan 8.210 nan 0.000 0.445 156 L N 3.540 124.672 121.223 -0.151 0.000 2.843 156 L HA 0.326 4.667 4.340 0.002 0.000 0.234 156 L C -0.537 176.303 176.870 -0.049 0.000 1.264 156 L CA -0.507 54.267 54.840 -0.110 0.000 1.052 156 L CB -0.406 41.578 42.059 -0.124 0.000 1.372 156 L HN 0.337 nan 8.230 nan 0.000 0.466 157 D N -2.002 118.380 120.400 -0.030 0.000 2.507 157 D HA 0.005 4.646 4.640 0.002 0.000 0.280 157 D C 1.008 177.309 176.300 0.002 0.000 1.219 157 D CA -0.636 53.367 54.000 0.005 0.000 1.085 157 D CB 0.752 41.573 40.800 0.035 0.000 1.134 157 D HN 0.063 nan 8.370 nan 0.000 0.583 158 E N -0.945 119.262 120.200 0.012 0.000 2.085 158 E HA -0.219 4.132 4.350 0.002 0.000 0.194 158 E C 0.805 177.410 176.600 0.009 0.000 0.994 158 E CA 1.279 57.686 56.400 0.011 0.000 0.801 158 E CB 0.015 29.723 29.700 0.014 0.000 0.743 158 E HN 0.355 nan 8.360 nan 0.000 0.453 159 D N -0.470 119.936 120.400 0.011 0.000 2.317 159 D HA 0.060 4.701 4.640 0.002 0.000 0.211 159 D C 1.006 177.304 176.300 -0.003 0.000 0.966 159 D CA 0.943 54.949 54.000 0.010 0.000 0.876 159 D CB 0.015 40.828 40.800 0.020 0.000 0.927 159 D HN 0.336 nan 8.370 nan 0.000 0.519 160 G N 0.019 108.806 108.800 -0.021 0.000 2.692 160 G HA2 -0.177 3.784 3.960 0.002 0.000 0.248 160 G HA3 -0.177 3.784 3.960 0.002 0.000 0.248 160 G C -0.203 174.649 174.900 -0.080 0.000 1.340 160 G CA -0.005 45.062 45.100 -0.054 0.000 0.896 160 G HN 0.297 nan 8.290 nan 0.000 0.570 161 S N -1.326 114.298 115.700 -0.126 0.000 2.638 161 S HA 0.894 5.366 4.470 0.002 0.000 0.274 161 S C -0.101 174.396 174.600 -0.172 0.000 1.157 161 S CA 0.223 58.305 58.200 -0.196 0.000 0.826 161 S CB 1.942 64.885 63.200 -0.427 0.000 1.139 161 S HN 2.203 nan 8.310 nan 0.000 0.474 162 A N 1.005 123.716 122.820 -0.182 0.000 2.393 162 A HA 0.827 5.148 4.320 0.002 0.000 0.306 162 A C -1.516 175.969 177.584 -0.165 0.000 1.050 162 A CA -0.553 51.430 52.037 -0.090 0.000 0.724 162 A CB 0.453 19.442 19.000 -0.017 0.000 1.248 162 A HN 0.567 nan 8.150 nan 0.000 0.424 163 F N 1.669 121.629 119.950 0.018 0.000 2.411 163 F HA 0.610 5.140 4.527 0.005 0.000 0.350 163 F C 0.204 176.065 175.800 0.101 0.000 1.114 163 F CA -0.004 58.032 58.000 0.060 0.000 1.135 163 F CB 1.293 40.360 39.000 0.112 0.000 1.120 163 F HN 0.318 nan 8.300 nan 0.000 0.495 164 I N 4.564 125.337 120.570 0.339 0.000 2.582 164 I HA 0.388 4.559 4.170 0.002 0.000 0.292 164 I C -0.739 175.563 176.117 0.308 0.000 1.066 164 I CA -0.533 60.874 61.300 0.180 0.000 1.053 164 I CB 2.141 40.115 38.000 -0.045 0.000 1.241 164 I HN 0.409 nan 8.210 nan 0.000 0.421 165 I N 5.206 125.874 120.570 0.164 0.000 2.359 165 I HA 0.344 4.516 4.170 0.002 0.000 0.294 165 I C 0.073 176.222 176.117 0.054 0.000 0.987 165 I CA -0.601 60.813 61.300 0.190 0.000 1.225 165 I CB 0.893 38.932 38.000 0.065 0.000 1.366 165 I HN 0.481 nan 8.210 nan 0.000 0.466 166 H N 3.999 123.120 119.070 0.085 0.000 2.499 166 H HA 0.118 4.675 4.556 0.002 0.000 0.352 166 H C 0.489 175.851 175.328 0.057 0.000 1.237 166 H CA -0.360 55.734 56.048 0.077 0.000 1.343 166 H CB 1.844 31.659 29.762 0.088 0.000 1.578 166 H HN 0.670 nan 8.280 nan 0.000 0.577 167 E N 0.596 120.914 120.200 0.196 0.000 2.299 167 E HA -0.048 4.303 4.350 0.002 0.000 0.193 167 E C -0.378 176.275 176.600 0.089 0.000 0.998 167 E CA 0.455 56.919 56.400 0.107 0.000 0.851 167 E CB 0.492 30.240 29.700 0.080 0.000 0.795 167 E HN 0.574 nan 8.360 nan 0.000 0.492 168 Q N -0.177 119.686 119.800 0.105 0.000 2.587 168 Q HA 0.659 5.001 4.340 0.002 0.000 0.293 168 Q C -1.035 174.996 176.000 0.051 0.000 1.083 168 Q CA -0.961 54.879 55.803 0.060 0.000 0.792 168 Q CB 1.318 30.082 28.738 0.043 0.000 1.484 168 Q HN 0.118 nan 8.270 nan 0.000 0.446 169 A N 1.088 123.918 122.820 0.016 0.000 2.498 169 A HA 0.086 4.408 4.320 0.002 0.000 0.239 169 A C -0.276 177.282 177.584 -0.043 0.000 1.068 169 A CA -0.010 52.016 52.037 -0.018 0.000 0.766 169 A CB 0.013 18.982 19.000 -0.052 0.000 1.003 169 A HN 0.624 nan 8.150 nan 0.000 0.497 170 D N 1.197 121.566 120.400 -0.053 0.000 2.312 170 D HA 0.145 4.786 4.640 0.002 0.000 0.252 170 D C 0.335 176.478 176.300 -0.262 0.000 1.150 170 D CA -0.160 53.833 54.000 -0.013 0.000 0.870 170 D CB 1.025 41.980 40.800 0.259 0.000 1.153 170 D HN 0.532 nan 8.370 nan 0.000 0.457 171 D N 2.816 123.157 120.400 -0.098 0.000 2.340 171 D HA -0.109 4.532 4.640 0.002 0.000 0.220 171 D C 0.477 176.798 176.300 0.035 0.000 1.039 171 D CA -0.012 53.924 54.000 -0.107 0.000 0.866 171 D CB -0.798 39.995 40.800 -0.013 0.000 0.913 171 D HN 0.657 nan 8.370 nan 0.000 0.523 172 Y N -0.672 119.716 120.300 0.147 0.000 4.538 172 Y HA -0.314 4.237 4.550 0.002 0.000 0.225 172 Y C 0.850 176.766 175.900 0.025 0.000 1.074 172 Y CA 0.336 58.462 58.100 0.045 0.000 1.942 172 Y CB -1.709 36.825 38.460 0.124 0.000 1.618 172 Y HN 0.195 nan 8.280 nan 0.000 0.642 173 L N -2.803 118.548 121.223 0.214 0.000 2.678 173 L HA 0.189 4.530 4.340 0.002 0.000 0.211 173 L C 0.957 177.910 176.870 0.139 0.000 1.043 173 L CA 0.144 55.065 54.840 0.134 0.000 0.881 173 L CB -0.221 41.892 42.059 0.090 0.000 1.361 173 L HN -0.138 nan 8.230 nan 0.000 0.484 174 T N 2.389 117.018 114.554 0.126 0.000 2.888 174 T HA 0.112 4.463 4.350 0.002 0.000 0.301 174 T C 0.093 174.813 174.700 0.034 0.000 1.001 174 T CA 0.077 62.210 62.100 0.056 0.000 1.147 174 T CB 0.430 69.305 68.868 0.012 0.000 0.931 174 T HN 0.040 nan 8.240 nan 0.000 0.541 175 N N 3.524 122.238 118.700 0.023 0.000 2.530 175 N HA 0.269 5.010 4.740 0.002 0.000 0.277 175 N C -1.030 174.465 175.510 -0.026 0.000 1.168 175 N CA -1.882 51.177 53.050 0.014 0.000 0.979 175 N CB 0.955 39.459 38.487 0.028 0.000 1.141 175 N HN 0.363 nan 8.380 nan 0.000 0.459 176 P HA 0.076 nan 4.420 nan 0.000 0.245 176 P C -0.264 176.912 177.300 -0.207 0.000 1.203 176 P CA 0.548 63.639 63.100 -0.016 0.000 0.792 176 P CB 0.422 32.129 31.700 0.012 0.000 0.997 177 S N -2.452 112.981 115.700 -0.446 0.000 3.082 177 S HA 0.475 4.946 4.470 0.002 0.000 0.253 177 S C 1.120 175.204 174.600 -0.860 0.000 0.961 177 S CA 0.173 57.876 58.200 -0.829 0.000 1.129 177 S CB -0.524 62.487 63.200 -0.314 0.000 1.083 177 S HN 0.245 nan 8.310 nan 0.000 0.605 178 G N 2.246 110.621 108.800 -0.708 0.000 2.160 178 G HA2 -0.324 3.637 3.960 0.002 0.000 0.251 178 G HA3 -0.324 3.637 3.960 0.002 0.000 0.251 178 G C 0.310 175.160 174.900 -0.083 0.000 1.008 178 G CA -0.048 44.954 45.100 -0.164 0.000 0.724 178 G HN 0.720 nan 8.290 nan 0.000 0.514 179 N N -1.426 117.211 118.700 -0.105 0.000 2.735 179 N HA -0.190 4.551 4.740 0.002 0.000 0.248 179 N C 1.388 176.880 175.510 -0.029 0.000 1.083 179 N CA 1.295 54.317 53.050 -0.047 0.000 0.703 179 N CB -1.353 37.121 38.487 -0.021 0.000 1.005 179 N HN 0.648 nan 8.380 nan 0.000 0.550 180 S N -0.918 114.742 115.700 -0.067 0.000 2.474 180 S HA 0.178 4.649 4.470 0.002 0.000 0.235 180 S C 1.555 176.218 174.600 0.105 0.000 0.997 180 S CA 0.857 59.027 58.200 -0.051 0.000 0.949 180 S CB -0.010 62.975 63.200 -0.358 0.000 0.766 180 S HN 1.025 nan 8.310 nan 0.000 0.517 181 G N 1.194 110.064 108.800 0.116 0.000 2.553 181 G HA2 -0.021 3.940 3.960 0.002 0.000 0.242 181 G HA3 -0.021 3.940 3.960 0.002 0.000 0.242 181 G C -0.075 174.987 174.900 0.271 0.000 1.277 181 G CA -0.557 44.631 45.100 0.147 0.000 0.910 181 G HN 0.907 nan 8.290 nan 0.000 0.576 182 A N 0.021 122.943 122.820 0.170 0.000 2.351 182 A HA 0.678 4.999 4.320 0.002 0.000 0.257 182 A C 0.897 178.500 177.584 0.032 0.000 1.087 182 A CA 0.439 52.531 52.037 0.093 0.000 0.798 182 A CB 0.237 19.260 19.000 0.038 0.000 1.033 182 A HN 0.913 nan 8.150 nan 0.000 0.488 183 R N 1.622 122.071 120.500 -0.084 0.000 2.242 183 R HA 0.291 4.632 4.340 0.002 0.000 0.334 183 R C 0.554 176.917 176.300 0.105 0.000 1.071 183 R CA 0.106 56.090 56.100 -0.193 0.000 0.922 183 R CB 0.083 30.275 30.300 -0.181 0.000 1.023 183 R HN 0.782 nan 8.270 nan 0.000 0.458 184 I N -1.180 119.434 120.570 0.073 0.000 3.526 184 I HA 0.189 4.360 4.170 0.002 0.000 0.294 184 I C -0.091 176.169 176.117 0.238 0.000 1.229 184 I CA -0.026 61.374 61.300 0.165 0.000 1.408 184 I CB 0.734 38.779 38.000 0.076 0.000 1.127 184 I HN 0.112 nan 8.210 nan 0.000 0.439 185 V N 1.083 121.023 119.914 0.044 0.000 2.888 185 V HA 0.408 4.530 4.120 0.002 0.000 0.309 185 V C -1.180 174.694 176.094 -0.367 0.000 1.114 185 V CA -0.734 61.496 62.300 -0.116 0.000 0.940 185 V CB 2.100 33.889 31.823 -0.056 0.000 1.021 185 V HN 0.387 nan 8.190 nan 0.000 0.426 186 c N 2.968 121.220 118.600 -0.580 0.000 2.609 186 c HA 0.926 5.497 4.570 0.002 0.000 0.313 186 c C 0.251 174.177 174.090 -0.274 0.000 1.175 186 c CA 0.076 56.042 56.329 -0.604 0.000 1.434 186 c CB 0.709 42.432 42.510 -1.311 0.000 2.005 186 c HN 1.209 nan 8.230 nan 0.000 0.471 187 G N 3.455 112.209 108.800 -0.078 0.000 2.666 187 G HA2 0.719 4.680 3.960 0.002 0.000 0.303 187 G HA3 0.719 4.680 3.960 0.002 0.000 0.303 187 G C -0.825 174.134 174.900 0.098 0.000 1.412 187 G CA -0.034 45.078 45.100 0.020 0.000 0.979 187 G HN 1.379 nan 8.290 nan 0.000 0.507 188 A N 2.139 124.992 122.820 0.055 0.000 2.274 188 A HA 0.663 4.985 4.320 0.002 0.000 0.309 188 A C -0.566 177.068 177.584 0.084 0.000 1.226 188 A CA -0.543 51.529 52.037 0.058 0.000 0.853 188 A CB 1.162 20.177 19.000 0.024 0.000 1.146 188 A HN 1.070 nan 8.150 nan 0.000 0.518 189 L N 4.612 125.885 121.223 0.083 0.000 2.264 189 L HA 0.798 5.139 4.340 0.002 0.000 0.287 189 L C -0.638 176.226 176.870 -0.011 0.000 1.039 189 L CA -0.123 54.751 54.840 0.057 0.000 0.829 189 L CB 0.602 42.724 42.059 0.105 0.000 1.211 189 L HN 0.808 nan 8.230 nan 0.000 0.427 190 L N 0.000 121.223 121.223 0.001 0.000 2.949 190 L HA 0.000 4.341 4.340 0.002 0.000 0.249 190 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 190 L CB 0.000 42.065 42.059 0.010 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502