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 2f4z_1_A DATA FIRST_RESID 32 DATA SEQUENCE REQARLLKEL ADIQQLXXXX XXXXXXXXXX XXGVSAQIVG GDIHRWRGFI DATA SEQUENCE AGPLGTPYEG GHFTLDIVIP PDYPYNPPKM KFVTKIWHPN ISSQTGAICL DATA SEQUENCE DILKHEWSPA LTIRTALLSI QAMLADPVPT DPQDAEVAKM MIENHPLFVQ DATA SEQUENCE TAKLWTETFA K 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.336 176.300 0.060 0.000 0.893 32 R CA 0.000 56.131 56.100 0.051 0.000 0.921 32 R CB 0.000 30.328 30.300 0.046 0.000 0.687 33 E N 1.330 121.578 120.200 0.081 0.000 2.072 33 E HA -0.167 4.176 4.350 -0.012 0.000 0.191 33 E C 2.080 178.743 176.600 0.105 0.000 0.985 33 E CA 1.548 58.013 56.400 0.109 0.000 0.801 33 E CB 0.067 29.858 29.700 0.153 0.000 0.750 33 E HN 0.662 nan 8.360 nan 0.000 0.452 34 Q N 0.420 120.279 119.800 0.098 0.000 2.119 34 Q HA -0.107 4.226 4.340 -0.012 0.000 0.201 34 Q C 2.150 178.190 176.000 0.068 0.000 0.972 34 Q CA 1.451 57.301 55.803 0.078 0.000 0.847 34 Q CB -0.148 28.640 28.738 0.083 0.000 0.903 34 Q HN 0.271 nan 8.270 nan 0.000 0.433 35 A N 0.974 123.831 122.820 0.063 0.000 1.908 35 A HA -0.260 4.053 4.320 -0.012 0.000 0.218 35 A C 2.003 179.627 177.584 0.066 0.000 1.181 35 A CA 1.719 53.789 52.037 0.055 0.000 0.627 35 A CB -0.558 18.468 19.000 0.044 0.000 0.818 35 A HN 0.280 nan 8.150 nan 0.000 0.445 36 R N -0.438 120.108 120.500 0.077 0.000 2.073 36 R HA -0.074 4.260 4.340 -0.012 0.000 0.234 36 R C 2.042 178.428 176.300 0.144 0.000 1.134 36 R CA 1.660 57.819 56.100 0.099 0.000 0.952 36 R CB -0.403 29.957 30.300 0.100 0.000 0.850 36 R HN 0.521 nan 8.270 nan 0.000 0.433 37 L N 0.624 121.932 121.223 0.143 0.000 2.046 37 L HA -0.183 4.150 4.340 -0.012 0.000 0.208 37 L C 2.467 179.482 176.870 0.242 0.000 1.077 37 L CA 1.053 56.007 54.840 0.190 0.000 0.747 37 L CB -0.316 41.779 42.059 0.060 0.000 0.896 37 L HN 0.292 nan 8.230 nan 0.000 0.432 38 L N -0.132 121.168 121.223 0.129 0.000 2.083 38 L HA -0.249 4.084 4.340 -0.012 0.000 0.209 38 L C 2.644 179.549 176.870 0.059 0.000 1.083 38 L CA 1.403 56.284 54.840 0.068 0.000 0.752 38 L CB -0.383 41.698 42.059 0.037 0.000 0.899 38 L HN 0.234 nan 8.230 nan 0.000 0.433 39 K N 0.167 120.614 120.400 0.078 0.000 2.103 39 K HA -0.149 4.164 4.320 -0.012 0.000 0.204 39 K C 1.907 178.563 176.600 0.094 0.000 1.052 39 K CA 1.008 57.335 56.287 0.067 0.000 0.945 39 K CB 0.068 32.605 32.500 0.060 0.000 0.722 39 K HN 0.248 nan 8.250 nan 0.000 0.443 40 E N 0.523 120.819 120.200 0.160 0.000 2.049 40 E HA -0.240 4.103 4.350 -0.012 0.000 0.198 40 E C 1.970 178.694 176.600 0.206 0.000 1.007 40 E CA 1.376 57.913 56.400 0.227 0.000 0.809 40 E CB -0.214 29.692 29.700 0.344 0.000 0.749 40 E HN 0.191 nan 8.360 nan 0.000 0.450 41 L N 1.113 122.424 121.223 0.147 0.000 2.013 41 L HA -0.223 4.110 4.340 -0.012 0.000 0.212 41 L C 2.297 179.118 176.870 -0.082 0.000 1.073 41 L CA 2.211 56.964 54.840 -0.145 0.000 0.753 41 L CB -0.924 40.908 42.059 -0.379 0.000 0.890 41 L HN 0.074 nan 8.230 nan 0.000 0.432 42 A N -0.900 121.900 122.820 -0.035 0.000 1.883 42 A HA -0.251 4.062 4.320 -0.012 0.000 0.217 42 A C 1.987 179.573 177.584 0.003 0.000 1.186 42 A CA 2.076 54.102 52.037 -0.020 0.000 0.624 42 A CB -0.874 18.123 19.000 -0.005 0.000 0.822 42 A HN 0.556 nan 8.150 nan 0.000 0.444 43 D N -0.165 120.253 120.400 0.030 0.000 2.144 43 D HA -0.075 4.559 4.640 -0.012 0.000 0.200 43 D C 1.838 178.163 176.300 0.041 0.000 0.978 43 D CA 0.921 54.944 54.000 0.038 0.000 0.833 43 D CB -0.381 40.450 40.800 0.051 0.000 0.961 43 D HN 0.536 nan 8.370 nan 0.000 0.470 44 I N 0.834 121.436 120.570 0.052 0.000 2.163 44 I HA -0.336 3.827 4.170 -0.012 0.000 0.243 44 I C 2.632 178.767 176.117 0.029 0.000 1.085 44 I CA 1.312 62.647 61.300 0.058 0.000 1.347 44 I CB -0.214 37.833 38.000 0.078 0.000 1.044 44 I HN 0.006 nan 8.210 nan 0.000 0.408 45 Q N 0.899 120.699 119.800 -0.001 0.000 2.084 45 Q HA -0.291 4.042 4.340 -0.012 0.000 0.202 45 Q C 2.287 178.287 176.000 -0.000 0.000 0.978 45 Q CA 1.808 57.605 55.803 -0.010 0.000 0.844 45 Q CB -0.314 28.403 28.738 -0.034 0.000 0.898 45 Q HN 0.491 nan 8.270 nan 0.000 0.426 46 Q N -0.244 119.558 119.800 0.003 0.000 2.234 46 Q HA -0.132 4.202 4.340 -0.012 0.000 0.206 46 Q C 0.181 176.190 176.000 0.014 0.000 0.980 46 Q CA 0.502 56.309 55.803 0.007 0.000 0.869 46 Q CB 0.129 28.872 28.738 0.008 0.000 0.912 46 Q HN 0.300 nan 8.270 nan 0.000 0.436 65 V N -0.481 119.509 119.914 0.126 0.000 2.914 65 V HA 0.971 5.084 4.120 -0.012 0.000 0.314 65 V C -0.172 176.011 176.094 0.148 0.000 1.084 65 V CA 0.331 62.717 62.300 0.145 0.000 0.963 65 V CB 1.301 33.194 31.823 0.117 0.000 1.025 65 V HN 1.994 nan 8.190 nan 0.000 0.432 66 S N 1.379 117.200 115.700 0.202 0.000 2.672 66 S HA 1.010 5.473 4.470 -0.012 0.000 0.271 66 S C -0.591 174.166 174.600 0.261 0.000 1.171 66 S CA -0.344 57.977 58.200 0.202 0.000 0.817 66 S CB 1.375 64.678 63.200 0.172 0.000 1.150 66 S HN 2.669 nan 8.310 nan 0.000 0.478 67 A N 0.087 123.025 122.820 0.196 0.000 2.604 67 A HA 0.807 5.121 4.320 -0.012 0.000 0.295 67 A C -1.705 175.847 177.584 -0.053 0.000 1.067 67 A CA -0.702 51.376 52.037 0.069 0.000 0.683 67 A CB 1.591 20.618 19.000 0.045 0.000 1.281 67 A HN 0.809 nan 8.150 nan 0.000 0.407 68 Q N 0.610 120.347 119.800 -0.104 0.000 2.379 68 Q HA 0.557 4.890 4.340 -0.012 0.000 0.278 68 Q C -0.490 175.319 176.000 -0.317 0.000 1.068 68 Q CA -0.724 54.968 55.803 -0.185 0.000 0.816 68 Q CB 2.829 31.591 28.738 0.040 0.000 1.387 68 Q HN 0.931 nan 8.270 nan 0.000 0.413 69 I N -1.330 119.000 120.570 -0.400 0.000 2.945 69 I HA 0.502 4.666 4.170 -0.012 0.000 0.292 69 I C -0.845 175.234 176.117 -0.065 0.000 1.093 69 I CA -0.632 60.512 61.300 -0.260 0.000 1.336 69 I CB 0.835 38.696 38.000 -0.232 0.000 1.435 69 I HN 0.260 nan 8.210 nan 0.000 0.593 70 V N 4.648 124.573 119.914 0.019 0.000 2.487 70 V HA 0.544 4.657 4.120 -0.012 0.000 0.298 70 V C 0.754 176.869 176.094 0.035 0.000 1.028 70 V CA 0.238 62.558 62.300 0.034 0.000 0.860 70 V CB 0.735 32.589 31.823 0.052 0.000 0.991 70 V HN 1.190 nan 8.190 nan 0.000 0.427 71 G N 3.699 112.512 108.800 0.023 0.000 2.198 71 G HA2 0.003 3.956 3.960 -0.012 0.000 0.260 71 G HA3 0.003 3.956 3.960 -0.012 0.000 0.260 71 G C 1.199 176.112 174.900 0.023 0.000 1.025 71 G CA 0.682 45.796 45.100 0.022 0.000 0.769 71 G HN 2.301 nan 8.290 nan 0.000 0.507 72 G N -0.980 107.830 108.800 0.016 0.000 2.189 72 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.267 72 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.267 72 G C 0.247 175.171 174.900 0.041 0.000 0.975 72 G CA 1.075 46.186 45.100 0.019 0.000 0.644 72 G HN 1.304 nan 8.290 nan 0.000 0.537 73 D N 0.514 120.952 120.400 0.063 0.000 2.313 73 D HA 0.439 5.072 4.640 -0.012 0.000 0.239 73 D C 1.780 178.168 176.300 0.147 0.000 1.142 73 D CA -0.681 53.383 54.000 0.108 0.000 0.847 73 D CB 0.398 41.264 40.800 0.109 0.000 1.082 73 D HN 0.199 nan 8.370 nan 0.000 0.480 74 I N 1.864 122.523 120.570 0.149 0.000 3.176 74 I HA -0.036 4.127 4.170 -0.012 0.000 0.275 74 I C 1.166 177.356 176.117 0.122 0.000 1.298 74 I CA 0.747 62.153 61.300 0.177 0.000 1.445 74 I CB -0.770 37.281 38.000 0.085 0.000 1.075 74 I HN 0.351 nan 8.210 nan 0.000 0.482 75 H N 0.150 119.292 119.070 0.120 0.000 2.551 75 H HA 0.362 4.911 4.556 -0.012 0.000 0.271 75 H C 0.405 175.712 175.328 -0.034 0.000 0.984 75 H CA -0.078 55.953 56.048 -0.028 0.000 1.164 75 H CB 0.250 29.990 29.762 -0.036 0.000 1.437 75 H HN 0.086 nan 8.280 nan 0.000 0.550 76 R N 0.561 121.176 120.500 0.191 0.000 2.483 76 R HA 0.234 4.567 4.340 -0.012 0.000 0.303 76 R C -2.123 174.371 176.300 0.322 0.000 0.987 76 R CA -0.640 55.550 56.100 0.151 0.000 0.881 76 R CB 0.340 30.699 30.300 0.100 0.000 1.177 76 R HN 0.012 nan 8.270 nan 0.000 0.451 77 W N 2.645 123.883 121.300 -0.103 0.000 2.902 77 W HA 0.603 5.257 4.660 -0.010 0.000 0.346 77 W C -0.248 176.182 176.519 -0.149 0.000 1.139 77 W CA -0.991 56.285 57.345 -0.116 0.000 1.139 77 W CB 1.201 30.576 29.460 -0.141 0.000 1.439 77 W HN 0.341 nan 8.180 nan 0.000 0.558 78 R N 0.681 121.217 120.500 0.060 0.000 2.437 78 R HA 0.673 5.006 4.340 -0.012 0.000 0.310 78 R C 0.052 176.119 176.300 -0.388 0.000 0.955 78 R CA -0.466 55.516 56.100 -0.198 0.000 0.851 78 R CB 1.100 31.274 30.300 -0.210 0.000 1.161 78 R HN 0.682 nan 8.270 nan 0.000 0.446 79 G N 2.859 111.370 108.800 -0.481 0.000 2.410 79 G HA2 0.582 4.535 3.960 -0.012 0.000 0.330 79 G HA3 0.582 4.535 3.960 -0.012 0.000 0.330 79 G C -1.238 173.186 174.900 -0.794 0.000 1.142 79 G CA -0.429 44.411 45.100 -0.434 0.000 0.902 79 G HN 0.426 nan 8.290 nan 0.000 0.491 80 F N 0.160 120.126 119.950 0.026 0.000 2.547 80 F HA 0.606 5.128 4.527 -0.008 0.000 0.316 80 F C 0.045 175.896 175.800 0.085 0.000 1.121 80 F CA -0.683 57.350 58.000 0.055 0.000 0.911 80 F CB 2.587 41.616 39.000 0.048 0.000 1.179 80 F HN 0.124 nan 8.300 nan 0.000 0.443 81 I N 2.239 122.993 120.570 0.307 0.000 2.619 81 I HA 0.584 4.747 4.170 -0.012 0.000 0.292 81 I C -0.729 175.620 176.117 0.387 0.000 1.100 81 I CA -0.987 60.476 61.300 0.272 0.000 1.043 81 I CB 2.141 40.238 38.000 0.163 0.000 1.239 81 I HN 0.704 nan 8.210 nan 0.000 0.420 82 A N 4.053 127.061 122.820 0.312 0.000 2.331 82 A HA 0.677 4.990 4.320 -0.012 0.000 0.283 82 A C 0.477 178.256 177.584 0.325 0.000 1.142 82 A CA -0.319 51.887 52.037 0.281 0.000 0.812 82 A CB 0.571 19.694 19.000 0.205 0.000 1.074 82 A HN 0.872 nan 8.150 nan 0.000 0.497 83 G N 2.804 111.855 108.800 0.418 0.000 2.305 83 G HA2 0.426 4.380 3.960 -0.012 0.000 0.243 83 G HA3 0.426 4.380 3.960 -0.012 0.000 0.243 83 G C -2.566 172.501 174.900 0.279 0.000 1.288 83 G CA -0.539 44.843 45.100 0.471 0.000 0.901 83 G HN 0.523 nan 8.290 nan 0.000 0.516 84 P HA 0.120 nan 4.420 nan 0.000 0.269 84 P C 0.188 177.587 177.300 0.165 0.000 1.215 84 P CA -0.308 62.902 63.100 0.184 0.000 0.780 84 P CB 0.697 32.503 31.700 0.176 0.000 0.898 85 L N 1.413 122.708 121.223 0.121 0.000 2.426 85 L HA 0.362 4.695 4.340 -0.012 0.000 0.271 85 L C 1.592 178.517 176.870 0.090 0.000 1.169 85 L CA 0.423 55.319 54.840 0.095 0.000 0.836 85 L CB -0.496 41.607 42.059 0.074 0.000 1.112 85 L HN 0.761 nan 8.230 nan 0.000 0.465 86 G N 1.037 109.881 108.800 0.073 0.000 2.147 86 G HA2 -0.241 3.712 3.960 -0.012 0.000 0.244 86 G HA3 -0.241 3.712 3.960 -0.012 0.000 0.244 86 G C 0.130 175.073 174.900 0.072 0.000 1.005 86 G CA 0.290 45.428 45.100 0.063 0.000 0.713 86 G HN 0.861 nan 8.290 nan 0.000 0.515 87 T N -3.869 110.731 114.554 0.077 0.000 2.907 87 T HA 0.761 5.104 4.350 -0.012 0.000 0.290 87 T C -1.467 173.182 174.700 -0.085 0.000 1.066 87 T CA -1.033 61.102 62.100 0.057 0.000 1.012 87 T CB 2.749 71.750 68.868 0.222 0.000 1.184 87 T HN -0.130 nan 8.240 nan 0.000 0.522 88 P HA -0.018 nan 4.420 nan 0.000 0.226 88 P C 0.399 177.459 177.300 -0.400 0.000 1.146 88 P CA 0.896 63.735 63.100 -0.434 0.000 0.773 88 P CB -0.299 31.009 31.700 -0.652 0.000 0.772 89 Y N -0.380 120.017 120.300 0.163 0.000 2.482 89 Y HA 0.158 4.700 4.550 -0.013 0.000 0.270 89 Y C 1.241 177.295 175.900 0.257 0.000 1.152 89 Y CA -0.836 57.435 58.100 0.285 0.000 1.292 89 Y CB -0.863 37.742 38.460 0.240 0.000 1.070 89 Y HN 0.032 nan 8.280 nan 0.000 0.528 90 E N 0.677 121.002 120.200 0.208 0.000 2.502 90 E HA 0.161 4.504 4.350 -0.012 0.000 0.261 90 E C 1.309 177.959 176.600 0.084 0.000 0.974 90 E CA 1.071 57.556 56.400 0.141 0.000 0.936 90 E CB 0.076 29.826 29.700 0.082 0.000 0.926 90 E HN 0.597 nan 8.360 nan 0.000 0.459 91 G N 2.715 111.530 108.800 0.025 0.000 2.205 91 G HA2 -0.273 3.680 3.960 -0.012 0.000 0.261 91 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.261 91 G C 0.456 175.215 174.900 -0.235 0.000 0.980 91 G CA 0.097 45.153 45.100 -0.074 0.000 0.632 91 G HN 0.880 nan 8.290 nan 0.000 0.533 92 G N -0.613 108.095 108.800 -0.154 0.000 2.507 92 G HA2 0.556 4.509 3.960 -0.012 0.000 0.271 92 G HA3 0.556 4.509 3.960 -0.012 0.000 0.271 92 G C -0.667 173.805 174.900 -0.714 0.000 1.189 92 G CA -0.408 44.456 45.100 -0.394 0.000 0.859 92 G HN 0.402 nan 8.290 nan 0.000 0.542 93 H N 0.493 119.285 119.070 -0.464 0.000 2.727 93 H HA 0.324 4.873 4.556 -0.010 0.000 0.330 93 H C -1.136 173.982 175.328 -0.350 0.000 0.986 93 H CA -0.421 55.491 56.048 -0.226 0.000 1.251 93 H CB 1.302 31.019 29.762 -0.075 0.000 1.493 93 H HN 0.296 nan 8.280 nan 0.000 0.515 94 F N 1.198 121.335 119.950 0.311 0.000 2.467 94 F HA 0.266 4.788 4.527 -0.008 0.000 0.336 94 F C 0.823 176.708 175.800 0.142 0.000 1.123 94 F CA -0.548 57.611 58.000 0.264 0.000 0.964 94 F CB 1.841 41.047 39.000 0.343 0.000 1.136 94 F HN 0.200 nan 8.300 nan 0.000 0.447 95 T N 5.029 119.724 114.554 0.234 0.000 2.837 95 T HA 0.565 4.908 4.350 -0.012 0.000 0.285 95 T C -0.390 174.214 174.700 -0.160 0.000 0.984 95 T CA -0.560 61.539 62.100 -0.002 0.000 1.049 95 T CB 0.762 69.689 68.868 0.098 0.000 0.947 95 T HN 0.212 nan 8.240 nan 0.000 0.472 96 L N 2.590 123.608 121.223 -0.341 0.000 2.342 96 L HA 0.526 4.860 4.340 -0.012 0.000 0.271 96 L C -0.046 176.685 176.870 -0.232 0.000 1.008 96 L CA -0.819 53.818 54.840 -0.339 0.000 0.818 96 L CB 1.967 43.769 42.059 -0.429 0.000 1.296 96 L HN 0.643 nan 8.230 nan 0.000 0.427 97 D N 2.209 122.520 120.400 -0.149 0.000 2.210 97 D HA 0.549 5.183 4.640 -0.012 0.000 0.249 97 D C -0.799 175.434 176.300 -0.113 0.000 1.078 97 D CA -0.064 53.876 54.000 -0.101 0.000 0.875 97 D CB 1.050 41.817 40.800 -0.054 0.000 1.175 97 D HN 0.324 nan 8.370 nan 0.000 0.440 98 I N 3.541 124.053 120.570 -0.097 0.000 2.468 98 I HA 0.240 4.403 4.170 -0.012 0.000 0.285 98 I C -0.892 175.130 176.117 -0.158 0.000 1.039 98 I CA -1.035 60.174 61.300 -0.152 0.000 1.074 98 I CB 2.054 39.949 38.000 -0.175 0.000 1.228 98 I HN 0.110 nan 8.210 nan 0.000 0.436 99 V N 7.287 127.096 119.914 -0.176 0.000 2.347 99 V HA 0.433 4.546 4.120 -0.012 0.000 0.280 99 V C 0.114 176.073 176.094 -0.226 0.000 1.021 99 V CA -0.409 61.802 62.300 -0.149 0.000 0.847 99 V CB 1.717 33.482 31.823 -0.097 0.000 0.990 99 V HN 0.484 nan 8.190 nan 0.000 0.444 100 I N 8.585 129.007 120.570 -0.246 0.000 2.304 100 I HA 0.341 4.504 4.170 -0.012 0.000 0.291 100 I C -1.882 174.207 176.117 -0.046 0.000 1.018 100 I CA -1.774 59.334 61.300 -0.321 0.000 1.260 100 I CB 1.852 39.480 38.000 -0.620 0.000 1.390 100 I HN 0.443 nan 8.210 nan 0.000 0.475 101 P HA 0.188 nan 4.420 nan 0.000 0.274 101 P C -2.345 175.009 177.300 0.089 0.000 1.237 101 P CA -1.424 61.684 63.100 0.014 0.000 0.793 101 P CB 0.312 32.007 31.700 -0.009 0.000 0.977 102 P HA -0.097 nan 4.420 nan 0.000 0.219 102 P C 0.491 177.859 177.300 0.114 0.000 1.146 102 P CA 1.543 64.637 63.100 -0.010 0.000 0.808 102 P CB 0.023 31.690 31.700 -0.054 0.000 0.779 103 D N -2.602 117.878 120.400 0.134 0.000 2.388 103 D HA 0.041 4.674 4.640 -0.012 0.000 0.221 103 D C 0.143 176.575 176.300 0.219 0.000 1.133 103 D CA -0.477 53.641 54.000 0.197 0.000 0.831 103 D CB -0.805 40.108 40.800 0.189 0.000 0.962 103 D HN 0.162 nan 8.370 nan 0.000 0.502 104 Y N 2.477 122.812 120.300 0.059 0.000 2.805 104 Y HA 0.005 4.548 4.550 -0.011 0.000 0.337 104 Y C -1.305 174.574 175.900 -0.034 0.000 1.252 104 Y CA -0.731 57.374 58.100 0.007 0.000 1.515 104 Y CB 0.954 39.386 38.460 -0.046 0.000 1.305 104 Y HN -0.029 nan 8.280 nan 0.000 0.600 105 P HA 0.011 nan 4.420 nan 0.000 0.261 105 P C 0.440 177.585 177.300 -0.259 0.000 1.268 105 P CA 0.889 63.340 63.100 -1.081 0.000 0.833 105 P CB 0.029 31.151 31.700 -0.962 0.000 1.231 106 Y N 0.839 121.140 120.300 0.001 0.000 2.200 106 Y HA -0.085 4.459 4.550 -0.011 0.000 0.290 106 Y C 1.121 177.131 175.900 0.183 0.000 1.137 106 Y CA 0.618 58.782 58.100 0.108 0.000 1.163 106 Y CB -0.721 37.769 38.460 0.050 0.000 0.988 106 Y HN -0.007 nan 8.280 nan 0.000 0.518 107 N N 2.256 121.082 118.700 0.209 0.000 2.479 107 N HA 0.171 4.904 4.740 -0.012 0.000 0.285 107 N C -2.764 172.568 175.510 -0.296 0.000 1.075 107 N CA -1.885 51.172 53.050 0.013 0.000 0.967 107 N CB 0.932 39.438 38.487 0.032 0.000 1.137 107 N HN -0.092 nan 8.380 nan 0.000 0.472 108 P HA 0.166 nan 4.420 nan 0.000 0.274 108 P C -2.681 174.254 177.300 -0.609 0.000 1.237 108 P CA -1.255 61.066 63.100 -1.298 0.000 0.793 108 P CB 0.116 31.090 31.700 -1.212 0.000 0.977 109 P HA 0.137 nan 4.420 nan 0.000 0.272 109 P C -0.659 176.445 177.300 -0.326 0.000 1.223 109 P CA 0.049 62.894 63.100 -0.425 0.000 0.784 109 P CB 0.556 31.959 31.700 -0.495 0.000 0.923 110 K N 2.560 122.814 120.400 -0.242 0.000 2.213 110 K HA 0.596 4.909 4.320 -0.012 0.000 0.270 110 K C 0.109 176.614 176.600 -0.157 0.000 1.002 110 K CA -0.350 55.835 56.287 -0.170 0.000 0.868 110 K CB 1.109 33.536 32.500 -0.123 0.000 1.093 110 K HN 0.447 nan 8.250 nan 0.000 0.454 111 M N 3.123 122.648 119.600 -0.126 0.000 2.457 111 M HA 0.387 4.860 4.480 -0.012 0.000 0.300 111 M C -0.933 175.328 176.300 -0.065 0.000 1.141 111 M CA -0.818 54.411 55.300 -0.119 0.000 0.901 111 M CB 2.408 34.926 32.600 -0.136 0.000 1.687 111 M HN 0.614 nan 8.290 nan 0.000 0.449 112 K N 0.974 121.338 120.400 -0.059 0.000 2.532 112 K HA 0.621 4.934 4.320 -0.012 0.000 0.265 112 K C -1.621 174.996 176.600 0.028 0.000 0.948 112 K CA -0.837 55.470 56.287 0.034 0.000 0.842 112 K CB 1.658 34.183 32.500 0.041 0.000 1.392 112 K HN 0.303 nan 8.250 nan 0.000 0.436 113 F N 1.592 121.527 119.950 -0.025 0.000 2.495 113 F HA 0.055 4.575 4.527 -0.012 0.000 0.365 113 F C 1.429 177.246 175.800 0.029 0.000 1.090 113 F CA -0.134 57.873 58.000 0.012 0.000 1.235 113 F CB 1.265 40.279 39.000 0.024 0.000 1.119 113 F HN 0.341 nan 8.300 nan 0.000 0.562 114 V N 1.014 121.020 119.914 0.152 0.000 2.426 114 V HA -0.095 4.018 4.120 -0.012 0.000 0.242 114 V C 0.940 177.144 176.094 0.183 0.000 1.036 114 V CA 0.968 63.342 62.300 0.123 0.000 1.044 114 V CB -0.486 31.373 31.823 0.060 0.000 0.688 114 V HN 0.746 nan 8.190 nan 0.000 0.462 115 T N 2.649 117.368 114.554 0.274 0.000 2.871 115 T HA 0.051 4.394 4.350 -0.012 0.000 0.296 115 T C 0.216 175.132 174.700 0.359 0.000 0.998 115 T CA -0.051 62.249 62.100 0.334 0.000 1.162 115 T CB 0.105 69.267 68.868 0.489 0.000 0.947 115 T HN 0.124 nan 8.240 nan 0.000 0.536 116 K N 3.068 123.553 120.400 0.142 0.000 2.484 116 K HA 0.259 4.572 4.320 -0.012 0.000 0.280 116 K C -0.066 176.841 176.600 0.512 0.000 1.013 116 K CA 0.221 56.563 56.287 0.093 0.000 1.029 116 K CB 0.341 32.394 32.500 -0.746 0.000 0.902 116 K HN 0.629 nan 8.250 nan 0.000 0.481 117 I N 1.581 122.506 120.570 0.593 0.000 2.752 117 I HA 0.267 4.430 4.170 -0.012 0.000 0.295 117 I C -1.425 174.894 176.117 0.336 0.000 1.219 117 I CA -0.842 60.767 61.300 0.516 0.000 1.030 117 I CB 1.780 39.737 38.000 -0.071 0.000 1.259 117 I HN 0.636 nan 8.210 nan 0.000 0.423 118 W N 8.277 129.580 121.300 0.005 0.000 2.298 118 W HA 0.400 5.053 4.660 -0.012 0.000 0.327 118 W C -1.557 174.986 176.519 0.041 0.000 0.988 118 W CA -0.235 56.893 57.345 -0.363 0.000 1.448 118 W CB 0.561 29.560 29.460 -0.768 0.000 1.243 118 W HN 0.565 nan 8.180 nan 0.000 0.388 119 H N 7.394 126.306 119.070 -0.263 0.000 3.029 119 H HA 0.164 4.713 4.556 -0.012 0.000 0.358 119 H C -1.946 173.243 175.328 -0.231 0.000 1.129 119 H CA -1.331 54.689 56.048 -0.047 0.000 1.230 119 H CB 2.791 32.416 29.762 -0.228 0.000 1.827 119 H HN 0.083 nan 8.280 nan 0.000 0.530 120 P HA -0.078 nan 4.420 nan 0.000 0.220 120 P C 0.101 177.349 177.300 -0.086 0.000 1.148 120 P CA 1.168 64.111 63.100 -0.262 0.000 0.803 120 P CB 0.432 31.916 31.700 -0.359 0.000 0.782 121 N N -0.669 118.128 118.700 0.160 0.000 2.314 121 N HA 0.192 4.925 4.740 -0.012 0.000 0.200 121 N C 0.168 175.644 175.510 -0.056 0.000 1.135 121 N CA 0.006 53.102 53.050 0.077 0.000 0.835 121 N CB -0.018 38.546 38.487 0.128 0.000 0.989 121 N HN 0.217 nan 8.380 nan 0.000 0.478 122 I N -0.521 119.984 120.570 -0.107 0.000 2.533 122 I HA 0.173 4.336 4.170 -0.012 0.000 0.290 122 I C -0.247 175.776 176.117 -0.157 0.000 1.056 122 I CA -1.030 60.149 61.300 -0.202 0.000 1.057 122 I CB 2.042 39.754 38.000 -0.480 0.000 1.240 122 I HN -0.153 nan 8.210 nan 0.000 0.423 123 S N 2.866 118.509 115.700 -0.095 0.000 2.515 123 S HA 0.027 4.490 4.470 -0.012 0.000 0.285 123 S C 1.375 175.955 174.600 -0.034 0.000 1.265 123 S CA 0.008 58.169 58.200 -0.065 0.000 1.079 123 S CB 0.571 63.759 63.200 -0.021 0.000 0.877 123 S HN 0.791 nan 8.310 nan 0.000 0.493 124 S N 4.236 119.910 115.700 -0.043 0.000 2.481 124 S HA -0.074 4.389 4.470 -0.012 0.000 0.231 124 S C 1.388 176.124 174.600 0.227 0.000 0.996 124 S CA 0.516 58.775 58.200 0.099 0.000 0.942 124 S CB -0.212 63.010 63.200 0.038 0.000 0.768 124 S HN 0.860 nan 8.310 nan 0.000 0.520 125 Q N 0.776 120.649 119.800 0.123 0.000 2.304 125 Q HA 0.063 4.396 4.340 -0.012 0.000 0.204 125 Q C 1.992 178.038 176.000 0.077 0.000 0.936 125 Q CA 1.439 57.309 55.803 0.112 0.000 0.878 125 Q CB 0.058 28.845 28.738 0.082 0.000 0.983 125 Q HN 0.829 nan 8.270 nan 0.000 0.516 126 T N -4.644 109.945 114.554 0.059 0.000 3.003 126 T HA 0.354 4.697 4.350 -0.012 0.000 0.261 126 T C 1.290 176.029 174.700 0.065 0.000 1.003 126 T CA 0.488 62.618 62.100 0.050 0.000 0.917 126 T CB 1.058 69.946 68.868 0.034 0.000 1.084 126 T HN 0.385 nan 8.240 nan 0.000 0.522 127 G N 1.633 110.478 108.800 0.075 0.000 2.179 127 G HA2 -0.060 3.893 3.960 -0.012 0.000 0.260 127 G HA3 -0.060 3.893 3.960 -0.012 0.000 0.260 127 G C 0.372 175.340 174.900 0.113 0.000 0.977 127 G CA -0.043 45.131 45.100 0.122 0.000 0.641 127 G HN 1.255 nan 8.290 nan 0.000 0.533 128 A N 0.117 122.968 122.820 0.052 0.000 2.462 128 A HA 0.712 5.025 4.320 -0.012 0.000 0.243 128 A C 0.660 178.258 177.584 0.023 0.000 1.076 128 A CA 0.587 52.646 52.037 0.036 0.000 0.773 128 A CB 0.141 19.149 19.000 0.014 0.000 1.010 128 A HN 1.708 nan 8.150 nan 0.000 0.493 129 I N -1.649 118.939 120.570 0.029 0.000 3.145 129 I HA 0.727 4.890 4.170 -0.012 0.000 0.313 129 I C -0.773 175.346 176.117 0.003 0.000 1.122 129 I CA -1.001 60.307 61.300 0.012 0.000 0.987 129 I CB 2.115 40.145 38.000 0.051 0.000 1.236 129 I HN 0.520 nan 8.210 nan 0.000 0.453 130 C N 4.163 123.463 119.300 -0.000 0.000 2.949 130 C HA 0.675 5.129 4.460 -0.012 0.000 0.306 130 C C -0.952 174.047 174.990 0.014 0.000 1.045 130 C CA -0.254 58.770 59.018 0.009 0.000 1.414 130 C CB -0.285 27.463 27.740 0.012 0.000 1.854 130 C HN 0.666 nan 8.230 nan 0.000 0.487 131 L N 4.789 126.018 121.223 0.011 0.000 2.307 131 L HA 0.482 4.815 4.340 -0.012 0.000 0.284 131 L C 1.227 178.097 176.870 -0.000 0.000 1.023 131 L CA 0.445 55.290 54.840 0.009 0.000 0.810 131 L CB 1.367 43.431 42.059 0.009 0.000 1.231 131 L HN 0.569 nan 8.230 nan 0.000 0.423 132 D N 2.299 122.686 120.400 -0.021 0.000 2.158 132 D HA -0.238 4.395 4.640 -0.012 0.000 0.197 132 D C 1.943 178.138 176.300 -0.175 0.000 0.995 132 D CA 1.559 55.465 54.000 -0.156 0.000 0.846 132 D CB 0.104 40.804 40.800 -0.165 0.000 0.941 132 D HN 0.580 nan 8.370 nan 0.000 0.456 133 I N 0.186 120.730 120.570 -0.043 0.000 2.614 133 I HA -0.147 4.016 4.170 -0.012 0.000 0.258 133 I C 1.474 177.712 176.117 0.200 0.000 1.189 133 I CA 0.640 61.976 61.300 0.060 0.000 1.462 133 I CB 0.202 38.251 38.000 0.083 0.000 1.092 133 I HN -0.058 nan 8.210 nan 0.000 0.442 134 L N 0.206 121.482 121.223 0.088 0.000 2.611 134 L HA 0.100 4.433 4.340 -0.012 0.000 0.229 134 L C 1.214 178.089 176.870 0.008 0.000 1.137 134 L CA 0.147 55.001 54.840 0.023 0.000 0.901 134 L CB -0.199 41.826 42.059 -0.056 0.000 1.098 134 L HN 0.143 nan 8.230 nan 0.000 0.456 135 K N -1.302 119.124 120.400 0.044 0.000 3.224 135 K HA 0.193 4.507 4.320 -0.012 0.000 0.302 135 K C 1.436 178.094 176.600 0.098 0.000 0.977 135 K CA -0.454 55.875 56.287 0.070 0.000 1.343 135 K CB -0.146 32.423 32.500 0.116 0.000 3.431 135 K HN 0.019 nan 8.250 nan 0.000 1.096 136 H N 1.603 120.724 119.070 0.084 0.000 2.521 136 H HA 0.041 4.590 4.556 -0.011 0.000 0.286 136 H C 0.396 175.778 175.328 0.090 0.000 1.034 136 H CA 1.189 57.285 56.048 0.079 0.000 1.278 136 H CB 0.064 29.854 29.762 0.047 0.000 1.386 136 H HN 0.422 nan 8.280 nan 0.000 0.567 137 E N 0.040 120.061 120.200 -0.299 0.000 2.474 137 E HA 0.007 4.350 4.350 -0.012 0.000 0.195 137 E C 0.225 176.822 176.600 -0.005 0.000 1.039 137 E CA -0.652 55.662 56.400 -0.144 0.000 0.881 137 E CB 0.184 29.760 29.700 -0.206 0.000 0.970 137 E HN 0.389 nan 8.360 nan 0.000 0.486 138 W N 2.168 123.413 121.300 -0.092 0.000 2.170 138 W HA 0.105 4.758 4.660 -0.012 0.000 0.342 138 W C -0.034 176.461 176.519 -0.040 0.000 1.294 138 W CA 0.831 58.144 57.345 -0.054 0.000 1.246 138 W CB 1.060 30.500 29.460 -0.033 0.000 1.156 138 W HN -0.104 nan 8.180 nan 0.000 0.572 139 S N 5.689 120.673 115.700 -1.192 0.000 2.541 139 S HA 0.405 4.868 4.470 -0.012 0.000 0.271 139 S C -1.768 172.061 174.600 -1.284 0.000 1.133 139 S CA -1.394 56.264 58.200 -0.902 0.000 0.876 139 S CB 2.125 65.034 63.200 -0.485 0.000 1.105 139 S HN 0.337 nan 8.310 nan 0.000 0.470 140 P HA 0.014 nan 4.420 nan 0.000 0.221 140 P C 1.124 178.163 177.300 -0.436 0.000 1.145 140 P CA 1.272 64.091 63.100 -0.467 0.000 0.795 140 P CB -0.205 31.309 31.700 -0.311 0.000 0.775 141 A N -1.126 121.457 122.820 -0.396 0.000 2.172 141 A HA 0.008 4.321 4.320 -0.012 0.000 0.216 141 A C 1.343 178.741 177.584 -0.311 0.000 1.154 141 A CA 0.584 52.450 52.037 -0.284 0.000 0.701 141 A CB -1.001 17.872 19.000 -0.212 0.000 0.789 141 A HN 0.164 nan 8.150 nan 0.000 0.465 142 L N -0.605 120.303 121.223 -0.526 0.000 2.469 142 L HA 0.459 4.792 4.340 -0.012 0.000 0.253 142 L C 0.792 177.525 176.870 -0.228 0.000 1.143 142 L CA -0.196 54.386 54.840 -0.431 0.000 0.804 142 L CB 1.279 42.965 42.059 -0.622 0.000 1.214 142 L HN 0.311 nan 8.230 nan 0.000 0.476 143 T N -3.696 110.862 114.554 0.007 0.000 2.901 143 T HA 0.446 4.789 4.350 -0.012 0.000 0.293 143 T C 0.958 175.839 174.700 0.301 0.000 1.084 143 T CA -0.751 61.467 62.100 0.197 0.000 1.008 143 T CB 1.167 70.111 68.868 0.128 0.000 1.170 143 T HN 0.379 nan 8.240 nan 0.000 0.509 144 I N 0.389 121.120 120.570 0.269 0.000 2.185 144 I HA -0.211 3.952 4.170 -0.012 0.000 0.246 144 I C 3.015 179.210 176.117 0.131 0.000 1.088 144 I CA 1.613 62.977 61.300 0.107 0.000 1.347 144 I CB -0.344 37.567 38.000 -0.148 0.000 1.041 144 I HN 0.732 nan 8.210 nan 0.000 0.415 145 R N 0.617 121.212 120.500 0.158 0.000 2.096 145 R HA -0.231 4.103 4.340 -0.012 0.000 0.240 145 R C 2.506 178.865 176.300 0.099 0.000 1.139 145 R CA 2.519 58.696 56.100 0.129 0.000 0.952 145 R CB -0.503 29.870 30.300 0.121 0.000 0.854 145 R HN 0.564 nan 8.270 nan 0.000 0.436 146 T N -1.764 112.847 114.554 0.095 0.000 2.759 146 T HA -0.097 4.246 4.350 -0.012 0.000 0.269 146 T C 1.941 176.695 174.700 0.090 0.000 1.042 146 T CA 1.203 63.347 62.100 0.075 0.000 1.140 146 T CB -0.426 68.468 68.868 0.043 0.000 0.864 146 T HN 0.355 nan 8.240 nan 0.000 0.455 147 A N 2.016 124.915 122.820 0.131 0.000 1.877 147 A HA 0.122 4.436 4.320 -0.012 0.000 0.216 147 A C 2.507 180.121 177.584 0.050 0.000 1.186 147 A CA 1.574 53.675 52.037 0.106 0.000 0.620 147 A CB -0.974 18.095 19.000 0.115 0.000 0.822 147 A HN 0.557 nan 8.150 nan 0.000 0.443 148 L N -0.643 120.605 121.223 0.043 0.000 2.012 148 L HA -0.218 4.115 4.340 -0.012 0.000 0.210 148 L C 2.598 179.492 176.870 0.040 0.000 1.073 148 L CA 1.283 56.137 54.840 0.024 0.000 0.748 148 L CB -0.689 41.395 42.059 0.041 0.000 0.891 148 L HN 0.370 nan 8.230 nan 0.000 0.431 149 L N -0.830 120.427 121.223 0.056 0.000 2.083 149 L HA -0.205 4.128 4.340 -0.012 0.000 0.209 149 L C 2.860 179.758 176.870 0.047 0.000 1.083 149 L CA 1.395 56.269 54.840 0.056 0.000 0.752 149 L CB -0.525 41.568 42.059 0.056 0.000 0.899 149 L HN 0.293 nan 8.230 nan 0.000 0.433 150 S N 0.108 115.834 115.700 0.043 0.000 2.402 150 S HA -0.092 4.371 4.470 -0.012 0.000 0.229 150 S C 1.959 176.575 174.600 0.027 0.000 1.021 150 S CA 0.771 58.993 58.200 0.036 0.000 0.974 150 S CB -0.157 63.066 63.200 0.039 0.000 0.800 150 S HN 0.320 nan 8.310 nan 0.000 0.484 151 I N 1.151 121.735 120.570 0.022 0.000 2.315 151 I HA -0.162 4.001 4.170 -0.012 0.000 0.248 151 I C 2.819 178.945 176.117 0.014 0.000 1.117 151 I CA 1.452 62.762 61.300 0.017 0.000 1.404 151 I CB -0.418 37.588 38.000 0.010 0.000 1.071 151 I HN 0.475 nan 8.210 nan 0.000 0.419 152 Q N 1.107 120.927 119.800 0.032 0.000 2.170 152 Q HA -0.201 4.132 4.340 -0.012 0.000 0.203 152 Q C 2.265 178.294 176.000 0.048 0.000 0.976 152 Q CA 1.711 57.543 55.803 0.048 0.000 0.858 152 Q CB -0.004 28.780 28.738 0.076 0.000 0.907 152 Q HN 0.541 nan 8.270 nan 0.000 0.433 153 A N 0.818 123.666 122.820 0.047 0.000 1.929 153 A HA -0.148 4.165 4.320 -0.012 0.000 0.216 153 A C 2.049 179.668 177.584 0.058 0.000 1.176 153 A CA 1.174 53.245 52.037 0.056 0.000 0.628 153 A CB -0.587 18.442 19.000 0.048 0.000 0.816 153 A HN 0.539 nan 8.150 nan 0.000 0.444 154 M N -0.682 118.934 119.600 0.027 0.000 2.149 154 M HA -0.148 4.325 4.480 -0.012 0.000 0.261 154 M C 1.668 178.005 176.300 0.061 0.000 1.064 154 M CA 1.617 56.928 55.300 0.019 0.000 1.102 154 M CB -0.453 32.115 32.600 -0.054 0.000 1.369 154 M HN 0.329 nan 8.290 nan 0.000 0.408 155 L N 0.574 121.764 121.223 -0.056 0.000 2.127 155 L HA -0.106 4.227 4.340 -0.012 0.000 0.211 155 L C 2.612 179.647 176.870 0.276 0.000 1.089 155 L CA 1.929 56.750 54.840 -0.032 0.000 0.757 155 L CB -1.369 40.554 42.059 -0.226 0.000 0.899 155 L HN 0.361 nan 8.230 nan 0.000 0.434 156 A N -2.445 120.496 122.820 0.200 0.000 2.218 156 A HA 0.013 4.326 4.320 -0.012 0.000 0.209 156 A C 0.605 178.294 177.584 0.175 0.000 1.168 156 A CA 0.554 52.712 52.037 0.201 0.000 0.804 156 A CB -0.097 18.990 19.000 0.144 0.000 0.834 156 A HN 0.324 nan 8.150 nan 0.000 0.482 157 D N 0.423 120.928 120.400 0.176 0.000 2.621 157 D HA 0.234 4.867 4.640 -0.012 0.000 0.274 157 D C -2.994 173.377 176.300 0.118 0.000 1.215 157 D CA -0.950 53.123 54.000 0.121 0.000 0.810 157 D CB 1.053 41.900 40.800 0.079 0.000 1.248 157 D HN 0.071 nan 8.370 nan 0.000 0.517 158 P HA 0.034 nan 4.420 nan 0.000 0.268 158 P C -0.302 176.930 177.300 -0.114 0.000 1.204 158 P CA -0.200 62.832 63.100 -0.114 0.000 0.768 158 P CB 1.179 32.689 31.700 -0.317 0.000 0.842 159 V N 7.109 126.959 119.914 -0.107 0.000 2.305 159 V HA 0.163 4.276 4.120 -0.012 0.000 0.275 159 V C -1.519 174.491 176.094 -0.139 0.000 1.020 159 V CA -1.439 60.804 62.300 -0.094 0.000 0.811 159 V CB 1.560 33.364 31.823 -0.032 0.000 1.031 159 V HN 0.497 nan 8.190 nan 0.000 0.439 160 P HA -0.161 nan 4.420 nan 0.000 0.215 160 P C 1.962 179.188 177.300 -0.123 0.000 1.153 160 P CA 1.887 64.875 63.100 -0.186 0.000 0.853 160 P CB 0.063 31.653 31.700 -0.182 0.000 0.788 161 T N -3.587 110.910 114.554 -0.095 0.000 2.737 161 T HA -0.202 4.141 4.350 -0.012 0.000 0.269 161 T C 0.683 175.350 174.700 -0.055 0.000 1.040 161 T CA 1.761 63.822 62.100 -0.066 0.000 1.142 161 T CB -0.745 68.092 68.868 -0.052 0.000 0.861 161 T HN -0.044 nan 8.240 nan 0.000 0.456 162 D N 2.294 122.663 120.400 -0.053 0.000 2.405 162 D HA 0.446 5.079 4.640 -0.012 0.000 0.264 162 D C -2.959 173.317 176.300 -0.041 0.000 1.240 162 D CA -1.947 52.030 54.000 -0.038 0.000 0.893 162 D CB 1.618 42.406 40.800 -0.019 0.000 1.198 162 D HN 0.278 nan 8.370 nan 0.000 0.514 163 P HA 0.362 nan 4.420 nan 0.000 0.295 163 P C 0.152 177.415 177.300 -0.061 0.000 1.319 163 P CA -0.518 62.539 63.100 -0.071 0.000 0.940 163 P CB 2.174 33.811 31.700 -0.105 0.000 1.192 164 Q N -0.151 119.609 119.800 -0.066 0.000 2.402 164 Q HA 0.108 4.441 4.340 -0.012 0.000 0.206 164 Q C -0.185 175.766 176.000 -0.081 0.000 0.919 164 Q CA 1.142 56.908 55.803 -0.061 0.000 0.923 164 Q CB 0.267 28.971 28.738 -0.056 0.000 1.048 164 Q HN 0.515 nan 8.270 nan 0.000 0.515 165 D N -0.476 119.851 120.400 -0.121 0.000 2.469 165 D HA 0.371 5.004 4.640 -0.012 0.000 0.251 165 D C 0.271 176.477 176.300 -0.156 0.000 1.173 165 D CA -0.169 53.740 54.000 -0.152 0.000 0.882 165 D CB 1.591 42.248 40.800 -0.239 0.000 1.129 165 D HN -0.037 nan 8.370 nan 0.000 0.549 166 A N 4.230 126.988 122.820 -0.103 0.000 1.883 166 A HA -0.185 4.128 4.320 -0.012 0.000 0.217 166 A C 1.768 179.300 177.584 -0.087 0.000 1.186 166 A CA 1.235 53.224 52.037 -0.081 0.000 0.624 166 A CB -0.141 18.832 19.000 -0.045 0.000 0.822 166 A HN 0.538 nan 8.150 nan 0.000 0.444 167 E N -0.086 120.066 120.200 -0.081 0.000 2.077 167 E HA -0.114 4.229 4.350 -0.012 0.000 0.193 167 E C 2.226 178.763 176.600 -0.105 0.000 0.989 167 E CA 1.370 57.744 56.400 -0.044 0.000 0.800 167 E CB -0.806 28.911 29.700 0.028 0.000 0.746 167 E HN 0.413 nan 8.360 nan 0.000 0.452 168 V N 1.573 121.290 119.914 -0.330 0.000 2.358 168 V HA -0.213 3.900 4.120 -0.012 0.000 0.246 168 V C 2.431 178.360 176.094 -0.275 0.000 1.047 168 V CA 1.704 63.695 62.300 -0.516 0.000 1.035 168 V CB -0.961 30.303 31.823 -0.932 0.000 0.658 168 V HN 0.235 nan 8.190 nan 0.000 0.452 169 A N 0.070 122.743 122.820 -0.245 0.000 1.877 169 A HA -0.285 4.028 4.320 -0.012 0.000 0.216 169 A C 2.319 179.830 177.584 -0.120 0.000 1.186 169 A CA 2.307 54.223 52.037 -0.203 0.000 0.620 169 A CB -0.549 18.355 19.000 -0.160 0.000 0.822 169 A HN 0.516 nan 8.150 nan 0.000 0.443 170 K N -0.771 119.586 120.400 -0.071 0.000 2.044 170 K HA -0.216 4.097 4.320 -0.012 0.000 0.210 170 K C 2.137 178.746 176.600 0.016 0.000 1.049 170 K CA 2.123 58.397 56.287 -0.021 0.000 0.927 170 K CB -0.283 32.218 32.500 0.002 0.000 0.713 170 K HN 0.554 nan 8.250 nan 0.000 0.443 171 M N -0.113 119.524 119.600 0.062 0.000 2.279 171 M HA -0.158 4.315 4.480 -0.012 0.000 0.264 171 M C 1.999 178.375 176.300 0.126 0.000 1.062 171 M CA 1.506 56.892 55.300 0.143 0.000 1.099 171 M CB 0.026 32.810 32.600 0.306 0.000 1.394 171 M HN 0.296 nan 8.290 nan 0.000 0.426 172 M N -0.114 119.498 119.600 0.019 0.000 2.419 172 M HA -0.031 4.442 4.480 -0.012 0.000 0.264 172 M C 1.397 177.696 176.300 -0.003 0.000 1.082 172 M CA 0.965 56.227 55.300 -0.063 0.000 1.119 172 M CB 0.051 32.388 32.600 -0.438 0.000 1.398 172 M HN 0.348 nan 8.290 nan 0.000 0.453 173 I N -0.411 120.148 120.570 -0.018 0.000 2.405 173 I HA -0.187 3.976 4.170 -0.012 0.000 0.236 173 I C 1.991 178.121 176.117 0.021 0.000 1.071 173 I CA 0.882 62.172 61.300 -0.016 0.000 1.398 173 I CB -0.494 37.485 38.000 -0.035 0.000 1.162 173 I HN 0.169 nan 8.210 nan 0.000 0.432 174 E N 0.671 120.889 120.200 0.030 0.000 2.086 174 E HA -0.241 4.102 4.350 -0.012 0.000 0.200 174 E C 0.544 177.182 176.600 0.063 0.000 1.012 174 E CA 1.189 57.614 56.400 0.042 0.000 0.812 174 E CB -0.114 29.614 29.700 0.045 0.000 0.743 174 E HN 0.259 nan 8.360 nan 0.000 0.453 175 N N -1.014 117.742 118.700 0.093 0.000 2.732 175 N HA -0.025 4.708 4.740 -0.012 0.000 0.247 175 N C -0.253 175.350 175.510 0.155 0.000 1.305 175 N CA -0.084 53.029 53.050 0.107 0.000 0.762 175 N CB 0.240 38.775 38.487 0.081 0.000 1.361 175 N HN 0.133 nan 8.380 nan 0.000 0.545 176 H N 2.843 121.959 119.070 0.078 0.000 2.357 176 H HA 0.098 4.647 4.556 -0.011 0.000 0.301 176 H C -1.207 174.217 175.328 0.159 0.000 1.082 176 H CA 1.452 57.569 56.048 0.114 0.000 1.342 176 H CB 0.014 29.804 29.762 0.046 0.000 1.389 176 H HN 0.360 nan 8.280 nan 0.000 0.511 177 P HA -0.125 nan 4.420 nan 0.000 0.220 177 P C 1.840 179.099 177.300 -0.069 0.000 1.148 177 P CA 0.618 63.681 63.100 -0.062 0.000 0.803 177 P CB -0.157 31.555 31.700 0.019 0.000 0.782 178 L N -1.190 120.026 121.223 -0.012 0.000 2.109 178 L HA -0.045 4.288 4.340 -0.012 0.000 0.207 178 L C 2.161 179.010 176.870 -0.035 0.000 1.086 178 L CA 1.526 56.353 54.840 -0.022 0.000 0.760 178 L CB -1.484 40.586 42.059 0.018 0.000 0.910 178 L HN -0.121 nan 8.230 nan 0.000 0.437 179 F N -0.624 119.294 119.950 -0.053 0.000 2.095 179 F HA -0.210 4.311 4.527 -0.010 0.000 0.298 179 F C 2.036 177.813 175.800 -0.038 0.000 1.104 179 F CA 2.169 60.200 58.000 0.052 0.000 1.232 179 F CB -0.638 38.377 39.000 0.025 0.000 0.987 179 F HN -0.076 nan 8.300 nan 0.000 0.475 180 V N 0.560 120.269 119.914 -0.341 0.000 2.358 180 V HA -0.289 3.824 4.120 -0.012 0.000 0.246 180 V C 2.477 178.358 176.094 -0.355 0.000 1.047 180 V CA 2.184 64.238 62.300 -0.411 0.000 1.035 180 V CB -0.866 30.806 31.823 -0.251 0.000 0.658 180 V HN 0.457 nan 8.190 nan 0.000 0.452 181 Q N -0.222 119.427 119.800 -0.253 0.000 2.061 181 Q HA -0.224 4.109 4.340 -0.012 0.000 0.204 181 Q C 2.341 178.190 176.000 -0.251 0.000 0.984 181 Q CA 2.348 58.031 55.803 -0.201 0.000 0.846 181 Q CB -0.217 28.437 28.738 -0.141 0.000 0.902 181 Q HN 0.672 nan 8.270 nan 0.000 0.421 182 T N 0.493 114.821 114.554 -0.377 0.000 2.720 182 T HA -0.177 4.166 4.350 -0.012 0.000 0.268 182 T C 1.710 176.102 174.700 -0.513 0.000 1.037 182 T CA 1.312 63.061 62.100 -0.584 0.000 1.144 182 T CB -0.297 67.901 68.868 -1.116 0.000 0.864 182 T HN 0.434 nan 8.240 nan 0.000 0.444 183 A N 1.489 124.015 122.820 -0.490 0.000 1.897 183 A HA -0.022 4.291 4.320 -0.012 0.000 0.215 183 A C 2.216 179.728 177.584 -0.118 0.000 1.181 183 A CA 1.797 53.664 52.037 -0.284 0.000 0.620 183 A CB -0.499 18.135 19.000 -0.610 0.000 0.821 183 A HN 0.502 nan 8.150 nan 0.000 0.443 184 K N -0.620 119.660 120.400 -0.200 0.000 2.057 184 K HA -0.136 4.177 4.320 -0.012 0.000 0.207 184 K C 1.866 178.467 176.600 0.001 0.000 1.049 184 K CA 1.587 57.818 56.287 -0.093 0.000 0.931 184 K CB -0.288 32.139 32.500 -0.122 0.000 0.714 184 K HN 0.313 nan 8.250 nan 0.000 0.440 185 L N 0.193 121.413 121.223 -0.004 0.000 2.056 185 L HA -0.072 4.261 4.340 -0.012 0.000 0.207 185 L C 1.742 178.687 176.870 0.125 0.000 1.078 185 L CA 1.598 56.453 54.840 0.025 0.000 0.749 185 L CB -0.573 41.489 42.059 0.004 0.000 0.901 185 L HN 0.290 nan 8.230 nan 0.000 0.433 186 W N 0.164 121.454 121.300 -0.017 0.000 2.338 186 W HA -0.165 4.489 4.660 -0.010 0.000 0.304 186 W C 2.678 179.354 176.519 0.262 0.000 1.212 186 W CA 2.042 59.517 57.345 0.215 0.000 1.264 186 W CB -1.366 28.331 29.460 0.395 0.000 1.142 186 W HN 0.092 nan 8.180 nan 0.000 0.512 187 T N 0.038 114.870 114.554 0.464 0.000 2.684 187 T HA -0.238 4.105 4.350 -0.012 0.000 0.267 187 T C 1.452 176.223 174.700 0.120 0.000 1.036 187 T CA 1.979 64.295 62.100 0.360 0.000 1.148 187 T CB -0.333 68.747 68.868 0.354 0.000 0.863 187 T HN 0.255 nan 8.240 nan 0.000 0.436 188 E N 0.163 120.387 120.200 0.040 0.000 2.150 188 E HA -0.068 4.276 4.350 -0.012 0.000 0.193 188 E C 2.370 178.892 176.600 -0.131 0.000 0.985 188 E CA 1.194 57.569 56.400 -0.043 0.000 0.814 188 E CB -0.076 29.593 29.700 -0.053 0.000 0.752 188 E HN 0.393 nan 8.360 nan 0.000 0.466 189 T N -0.217 114.180 114.554 -0.261 0.000 2.852 189 T HA 0.001 4.344 4.350 -0.012 0.000 0.256 189 T C 1.187 175.522 174.700 -0.608 0.000 1.038 189 T CA 0.867 62.618 62.100 -0.582 0.000 1.141 189 T CB -0.038 68.199 68.868 -1.053 0.000 0.869 189 T HN 0.120 nan 8.240 nan 0.000 0.439 190 F N -0.040 119.899 119.950 -0.018 0.000 2.724 190 F HA 0.528 5.048 4.527 -0.012 0.000 0.306 190 F C 1.804 177.608 175.800 0.007 0.000 1.100 190 F CA -0.407 57.587 58.000 -0.009 0.000 1.255 190 F CB 0.545 39.548 39.000 0.006 0.000 1.072 190 F HN 0.061 nan 8.300 nan 0.000 0.589 191 A N -0.153 122.733 122.820 0.110 0.000 2.589 191 A HA 0.404 4.718 4.320 -0.012 0.000 0.283 191 A C 0.438 177.961 177.584 -0.101 0.000 1.187 191 A CA -0.104 51.863 52.037 -0.117 0.000 0.957 191 A CB 0.072 18.773 19.000 -0.498 0.000 1.175 191 A HN 0.065 nan 8.150 nan 0.000 0.532 192 K N 0.000 120.393 120.400 -0.011 0.000 2.780 192 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 192 K CA 0.000 56.296 56.287 0.015 0.000 0.838 192 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543