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 2f9v_1_C DATA FIRST_RESID 28 DATA SEQUENCE QVEGEVQIVS TATQTFLATC INGVCWTVYH GAGTRTIASP KGPVIQMYTN DATA SEQUENCE VDQDLVGWPA PQGSRSLTPC TCGSSDLYLV TRHADVIPVR RRGDSRGSLL DATA SEQUENCE SPRPISYLKG SSGGPLLCPA GHAVGLFRAA VCTRGVAKAV DFIPVENLET DATA SEQUENCE TM 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.995 176.000 -0.009 0.000 1.003 28 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 28 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 29 V N 1.626 121.535 119.914 -0.009 0.000 2.694 29 V HA -0.039 4.081 4.120 -0.000 0.000 0.306 29 V C -0.182 175.906 176.094 -0.009 0.000 1.054 29 V CA 0.975 63.271 62.300 -0.007 0.000 1.161 29 V CB 0.140 31.958 31.823 -0.007 0.000 0.916 29 V HN 0.509 nan 8.190 nan 0.000 0.490 30 E N 2.371 122.567 120.200 -0.007 0.000 2.212 30 E HA 0.622 4.972 4.350 -0.000 0.000 0.268 30 E C 0.124 176.720 176.600 -0.005 0.000 0.902 30 E CA -0.532 55.863 56.400 -0.008 0.000 0.779 30 E CB 2.108 31.804 29.700 -0.006 0.000 1.172 30 E HN 0.830 nan 8.360 nan 0.000 0.409 31 G N 1.349 110.144 108.800 -0.007 0.000 2.389 31 G HA2 0.221 4.181 3.960 -0.000 0.000 0.328 31 G HA3 0.221 4.181 3.960 -0.000 0.000 0.328 31 G C 0.021 174.925 174.900 0.006 0.000 1.133 31 G CA -0.337 44.761 45.100 -0.003 0.000 0.891 31 G HN 0.463 nan 8.290 nan 0.000 0.485 32 E N 0.018 120.227 120.200 0.015 0.000 2.140 32 E HA 0.053 4.403 4.350 -0.000 0.000 0.191 32 E C 0.780 177.406 176.600 0.043 0.000 0.973 32 E CA 0.390 56.808 56.400 0.031 0.000 0.829 32 E CB 0.437 30.157 29.700 0.033 0.000 0.781 32 E HN 0.246 nan 8.360 nan 0.000 0.466 33 V N 2.092 122.026 119.914 0.032 0.000 2.398 33 V HA 0.265 4.385 4.120 -0.000 0.000 0.286 33 V C -0.563 175.535 176.094 0.008 0.000 1.026 33 V CA -0.761 61.561 62.300 0.036 0.000 0.868 33 V CB 1.405 33.249 31.823 0.036 0.000 0.982 33 V HN 0.044 nan 8.190 nan 0.000 0.443 34 Q N 3.852 123.653 119.800 0.001 0.000 2.282 34 Q HA 0.613 4.953 4.340 -0.000 0.000 0.260 34 Q C -0.686 175.268 176.000 -0.077 0.000 0.964 34 Q CA -0.208 55.568 55.803 -0.045 0.000 0.880 34 Q CB 2.259 30.958 28.738 -0.065 0.000 1.286 34 Q HN 0.666 nan 8.270 nan 0.000 0.445 35 I N 3.178 123.686 120.570 -0.103 0.000 2.301 35 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 35 I C -0.152 175.842 176.117 -0.206 0.000 1.046 35 I CA -0.866 60.351 61.300 -0.138 0.000 1.282 35 I CB 0.353 38.286 38.000 -0.112 0.000 1.409 35 I HN 0.379 nan 8.210 nan 0.000 0.484 36 V N 2.501 122.211 119.914 -0.340 0.000 2.994 36 V HA 0.792 4.912 4.120 -0.000 0.000 0.318 36 V C -0.122 175.685 176.094 -0.477 0.000 1.085 36 V CA -0.283 61.753 62.300 -0.440 0.000 0.998 36 V CB 2.044 33.533 31.823 -0.556 0.000 1.063 36 V HN 0.662 nan 8.190 nan 0.000 0.447 37 S N 0.667 116.179 115.700 -0.314 0.000 2.556 37 S HA 0.838 5.308 4.470 -0.000 0.000 0.271 37 S C -0.403 174.184 174.600 -0.022 0.000 1.135 37 S CA -0.241 57.880 58.200 -0.133 0.000 0.858 37 S CB 2.083 65.241 63.200 -0.071 0.000 1.114 37 S HN 1.417 nan 8.310 nan 0.000 0.468 38 T N -1.501 113.113 114.554 0.099 0.000 2.901 38 T HA 0.765 5.115 4.350 -0.000 0.000 0.293 38 T C 1.165 175.913 174.700 0.080 0.000 1.084 38 T CA -0.275 61.892 62.100 0.110 0.000 1.008 38 T CB 1.354 70.339 68.868 0.195 0.000 1.170 38 T HN 0.602 nan 8.240 nan 0.000 0.509 39 A N 1.277 124.130 122.820 0.055 0.000 1.958 39 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 39 A C 2.393 180.008 177.584 0.051 0.000 1.178 39 A CA 2.797 54.858 52.037 0.041 0.000 0.642 39 A CB -1.805 17.213 19.000 0.030 0.000 0.816 39 A HN 1.175 nan 8.150 nan 0.000 0.453 40 T N -2.506 112.087 114.554 0.064 0.000 2.896 40 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 40 T C 0.897 175.647 174.700 0.084 0.000 1.050 40 T CA 1.008 63.146 62.100 0.063 0.000 1.140 40 T CB -0.231 68.669 68.868 0.053 0.000 0.877 40 T HN 0.811 nan 8.240 nan 0.000 0.457 41 Q N -0.428 119.451 119.800 0.131 0.000 2.854 41 Q HA 0.581 4.921 4.340 -0.000 0.000 0.331 41 Q C -1.803 174.343 176.000 0.243 0.000 0.859 41 Q CA -1.058 54.849 55.803 0.174 0.000 0.787 41 Q CB 1.265 30.108 28.738 0.175 0.000 1.410 41 Q HN 0.098 nan 8.270 nan 0.000 0.510 42 T N 1.037 115.759 114.554 0.281 0.000 2.952 42 T HA 0.755 5.105 4.350 -0.000 0.000 0.305 42 T C -1.104 173.811 174.700 0.358 0.000 1.064 42 T CA -0.420 61.799 62.100 0.199 0.000 1.008 42 T CB 0.819 69.724 68.868 0.062 0.000 1.078 42 T HN 0.577 nan 8.240 nan 0.000 0.459 43 F N 0.087 120.047 119.950 0.016 0.000 3.523 43 F HA 0.833 5.360 4.527 -0.000 0.000 0.328 43 F C -2.281 173.537 175.800 0.029 0.000 1.181 43 F CA -1.610 56.406 58.000 0.026 0.000 0.901 43 F CB 0.624 39.639 39.000 0.026 0.000 1.586 43 F HN 0.424 nan 8.300 nan 0.000 0.520 44 L N 0.823 122.140 121.223 0.157 0.000 2.283 44 L HA 0.960 5.300 4.340 -0.000 0.000 0.259 44 L C -0.782 176.172 176.870 0.140 0.000 1.027 44 L CA -1.282 53.589 54.840 0.051 0.000 0.828 44 L CB 1.918 44.046 42.059 0.116 0.000 1.380 44 L HN 0.994 nan 8.230 nan 0.000 0.425 45 A N 0.084 122.967 122.820 0.104 0.000 2.475 45 A HA 0.859 5.179 4.320 -0.000 0.000 0.301 45 A C -0.971 176.717 177.584 0.175 0.000 1.059 45 A CA -0.427 51.730 52.037 0.200 0.000 0.710 45 A CB 1.951 21.068 19.000 0.196 0.000 1.288 45 A HN 0.581 nan 8.150 nan 0.000 0.408 46 T N 0.758 115.455 114.554 0.238 0.000 2.861 46 T HA 0.426 4.776 4.350 -0.000 0.000 0.287 46 T C -0.754 174.111 174.700 0.275 0.000 1.003 46 T CA -0.250 61.977 62.100 0.212 0.000 0.977 46 T CB 1.011 69.998 68.868 0.199 0.000 0.996 46 T HN 0.684 nan 8.240 nan 0.000 0.448 47 C N 4.142 123.558 119.300 0.194 0.000 2.281 47 C HA 0.617 5.077 4.460 -0.000 0.000 0.336 47 C C 0.145 175.271 174.990 0.226 0.000 1.217 47 C CA -0.702 58.429 59.018 0.189 0.000 1.730 47 C CB -1.880 25.918 27.740 0.096 0.000 2.338 47 C HN 0.711 nan 8.230 nan 0.000 0.521 48 I N 4.422 125.217 120.570 0.376 0.000 2.499 48 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 48 I C -0.182 176.158 176.117 0.371 0.000 1.048 48 I CA -0.245 61.250 61.300 0.325 0.000 1.062 48 I CB 1.460 39.624 38.000 0.272 0.000 1.238 48 I HN 0.582 nan 8.210 nan 0.000 0.426 49 N N 4.595 123.416 118.700 0.203 0.000 2.725 49 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 49 N C 0.826 176.424 175.510 0.146 0.000 1.103 49 N CA 1.451 54.602 53.050 0.169 0.000 0.707 49 N CB -1.073 37.535 38.487 0.201 0.000 1.043 49 N HN 1.200 nan 8.380 nan 0.000 0.553 50 G N -3.130 105.733 108.800 0.105 0.000 2.159 50 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.256 50 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.256 50 G C -0.080 174.824 174.900 0.007 0.000 0.977 50 G CA 0.363 45.496 45.100 0.054 0.000 0.652 50 G HN 0.571 nan 8.290 nan 0.000 0.531 51 V N 0.028 119.924 119.914 -0.029 0.000 2.680 51 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 51 V C 0.592 176.494 176.094 -0.321 0.000 1.052 51 V CA -0.520 61.598 62.300 -0.304 0.000 0.908 51 V CB 1.893 33.264 31.823 -0.754 0.000 1.001 51 V HN 0.635 nan 8.190 nan 0.000 0.431 52 C N 6.115 125.296 119.300 -0.199 0.000 2.200 52 C HA 0.581 5.041 4.460 -0.000 0.000 0.328 52 C C -0.389 174.654 174.990 0.088 0.000 1.148 52 C CA -0.937 58.109 59.018 0.047 0.000 1.624 52 C CB -1.524 26.311 27.740 0.158 0.000 2.167 52 C HN 0.802 nan 8.230 nan 0.000 0.484 53 W N 4.013 125.431 121.300 0.196 0.000 2.375 53 W HA 0.644 5.304 4.660 -0.000 0.000 0.336 53 W C 0.708 177.324 176.519 0.160 0.000 1.160 53 W CA -0.146 57.278 57.345 0.131 0.000 1.266 53 W CB 1.143 30.655 29.460 0.086 0.000 1.195 53 W HN 0.645 nan 8.180 nan 0.000 0.599 54 T N -0.409 114.356 114.554 0.352 0.000 2.718 54 T HA 0.418 4.768 4.350 -0.000 0.000 0.306 54 T C -1.357 173.426 174.700 0.138 0.000 1.485 54 T CA -0.832 61.447 62.100 0.297 0.000 0.997 54 T CB 0.444 69.596 68.868 0.472 0.000 1.504 54 T HN 0.483 nan 8.240 nan 0.000 0.497 55 V N 2.772 122.694 119.914 0.013 0.000 2.530 55 V HA 0.394 4.513 4.120 -0.000 0.000 0.282 55 V C 1.160 177.096 176.094 -0.264 0.000 1.048 55 V CA -0.339 61.828 62.300 -0.221 0.000 0.997 55 V CB 0.235 31.668 31.823 -0.650 0.000 0.987 55 V HN 0.940 nan 8.190 nan 0.000 0.477 56 Y N 4.519 124.693 120.300 -0.211 0.000 2.315 56 Y HA -0.243 4.307 4.550 -0.000 0.000 0.288 56 Y C 2.422 178.232 175.900 -0.150 0.000 1.154 56 Y CA 2.278 60.292 58.100 -0.143 0.000 1.229 56 Y CB -0.067 38.354 38.460 -0.065 0.000 0.980 56 Y HN 0.923 nan 8.280 nan 0.000 0.540 57 H N -2.540 116.565 119.070 0.058 0.000 2.563 57 H HA 0.127 4.683 4.556 -0.000 0.000 0.272 57 H C 1.683 176.854 175.328 -0.262 0.000 1.005 57 H CA 0.800 56.822 56.048 -0.042 0.000 1.171 57 H CB -0.104 29.629 29.762 -0.048 0.000 1.351 57 H HN 0.466 nan 8.280 nan 0.000 0.602 58 G N 0.366 108.792 108.800 -0.624 0.000 2.853 58 G HA2 0.183 4.143 3.960 -0.000 0.000 0.202 58 G HA3 0.183 4.143 3.960 -0.000 0.000 0.202 58 G C 1.761 176.331 174.900 -0.551 0.000 1.118 58 G CA 0.426 44.884 45.100 -1.071 0.000 0.831 58 G HN 0.466 nan 8.290 nan 0.000 0.613 59 A N -0.116 122.542 122.820 -0.271 0.000 1.898 59 A HA 0.474 4.794 4.320 -0.000 0.000 0.214 59 A C 2.090 179.564 177.584 -0.183 0.000 1.183 59 A CA 1.806 53.888 52.037 0.075 0.000 0.622 59 A CB -0.897 18.217 19.000 0.189 0.000 0.824 59 A HN 1.803 nan 8.150 nan 0.000 0.444 60 G N -1.233 107.217 108.800 -0.584 0.000 2.536 60 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.277 60 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.277 60 G C 0.809 175.217 174.900 -0.821 0.000 1.155 60 G CA 1.557 46.072 45.100 -0.975 0.000 0.960 60 G HN 1.405 nan 8.290 nan 0.000 0.544 61 T N -0.889 113.457 114.554 -0.347 0.000 3.132 61 T HA 0.496 4.846 4.350 -0.000 0.000 0.274 61 T C 0.899 175.595 174.700 -0.006 0.000 1.011 61 T CA 0.439 62.455 62.100 -0.140 0.000 0.899 61 T CB 0.238 69.090 68.868 -0.028 0.000 1.089 61 T HN 0.757 nan 8.240 nan 0.000 0.543 62 R N 2.553 123.078 120.500 0.042 0.000 2.811 62 R HA 0.353 4.693 4.340 -0.000 0.000 0.265 62 R C 0.599 177.097 176.300 0.329 0.000 1.026 62 R CA 0.220 56.410 56.100 0.150 0.000 1.142 62 R CB 0.063 30.459 30.300 0.159 0.000 1.027 62 R HN 0.440 nan 8.270 nan 0.000 0.465 63 T N -0.822 113.879 114.554 0.244 0.000 2.874 63 T HA 0.431 4.781 4.350 -0.000 0.000 0.281 63 T C 0.439 175.154 174.700 0.025 0.000 0.994 63 T CA -0.866 61.395 62.100 0.268 0.000 1.015 63 T CB 1.051 69.977 68.868 0.096 0.000 1.028 63 T HN 0.477 nan 8.240 nan 0.000 0.523 64 I N 1.100 121.422 120.570 -0.413 0.000 2.428 64 I HA 0.580 4.750 4.170 -0.000 0.000 0.296 64 I C 0.506 176.385 176.117 -0.396 0.000 0.985 64 I CA -1.097 59.742 61.300 -0.769 0.000 1.260 64 I CB 1.085 38.149 38.000 -1.561 0.000 1.389 64 I HN 0.977 nan 8.210 nan 0.000 0.484 65 A N 5.252 127.886 122.820 -0.309 0.000 2.407 65 A HA 0.508 4.828 4.320 -0.000 0.000 0.248 65 A C -0.173 177.296 177.584 -0.191 0.000 1.082 65 A CA 0.133 52.052 52.037 -0.197 0.000 0.785 65 A CB 0.402 19.309 19.000 -0.156 0.000 1.020 65 A HN 0.760 nan 8.150 nan 0.000 0.489 66 S N 1.395 117.015 115.700 -0.134 0.000 2.556 66 S HA 0.643 5.113 4.470 -0.000 0.000 0.271 66 S C -2.597 171.954 174.600 -0.081 0.000 1.135 66 S CA -0.938 57.195 58.200 -0.111 0.000 0.858 66 S CB 1.477 64.614 63.200 -0.105 0.000 1.114 66 S HN 0.280 nan 8.310 nan 0.000 0.468 67 P HA 0.098 nan 4.420 nan 0.000 0.226 67 P C 0.151 177.424 177.300 -0.045 0.000 1.146 67 P CA 0.936 64.004 63.100 -0.054 0.000 0.773 67 P CB 0.008 31.679 31.700 -0.048 0.000 0.772 68 K N -1.225 119.147 120.400 -0.047 0.000 2.414 68 K HA 0.445 4.765 4.320 -0.000 0.000 0.204 68 K C 0.551 177.128 176.600 -0.039 0.000 1.026 68 K CA 0.027 56.290 56.287 -0.039 0.000 1.108 68 K CB 0.770 33.249 32.500 -0.036 0.000 0.855 68 K HN 0.095 nan 8.250 nan 0.000 0.517 69 G N 2.366 111.138 108.800 -0.046 0.000 2.497 69 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 69 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 69 G C -3.105 171.763 174.900 -0.055 0.000 1.288 69 G CA -1.336 43.738 45.100 -0.044 0.000 0.899 69 G HN -0.121 nan 8.290 nan 0.000 0.608 70 P HA 0.388 nan 4.420 nan 0.000 0.268 70 P C -0.013 177.261 177.300 -0.043 0.000 1.204 70 P CA 0.121 63.188 63.100 -0.056 0.000 0.768 70 P CB 1.611 33.293 31.700 -0.031 0.000 0.842 71 V N 5.619 125.497 119.914 -0.061 0.000 2.459 71 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 71 V C 0.289 176.426 176.094 0.072 0.000 1.029 71 V CA -1.174 61.113 62.300 -0.021 0.000 0.874 71 V CB 0.912 32.705 31.823 -0.050 0.000 0.985 71 V HN 0.500 nan 8.190 nan 0.000 0.438 72 I N 3.890 124.524 120.570 0.106 0.000 2.886 72 I HA 0.476 4.646 4.170 -0.000 0.000 0.299 72 I C 0.291 176.552 176.117 0.240 0.000 1.044 72 I CA -0.598 60.807 61.300 0.176 0.000 1.310 72 I CB 0.740 38.781 38.000 0.069 0.000 1.441 72 I HN 0.664 nan 8.210 nan 0.000 0.578 73 Q N 3.395 123.269 119.800 0.123 0.000 2.330 73 Q HA 0.103 4.442 4.340 -0.000 0.000 0.279 73 Q C 0.340 176.231 176.000 -0.181 0.000 1.024 73 Q CA 0.204 55.898 55.803 -0.180 0.000 0.900 73 Q CB 1.341 29.873 28.738 -0.343 0.000 1.221 73 Q HN 0.730 nan 8.270 nan 0.000 0.396 74 M N 1.319 120.738 119.600 -0.302 0.000 2.248 74 M HA -0.013 4.467 4.480 -0.000 0.000 0.265 74 M C -0.374 175.511 176.300 -0.692 0.000 1.079 74 M CA 1.325 56.305 55.300 -0.534 0.000 1.150 74 M CB 0.419 32.569 32.600 -0.750 0.000 1.366 74 M HN 0.509 nan 8.290 nan 0.000 0.433 75 Y N -1.024 119.190 120.300 -0.143 0.000 2.499 75 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 75 Y C -0.463 175.403 175.900 -0.057 0.000 0.987 75 Y CA -1.383 56.688 58.100 -0.049 0.000 1.044 75 Y CB 1.715 40.206 38.460 0.051 0.000 1.245 75 Y HN -0.248 nan 8.280 nan 0.000 0.461 76 T N 2.099 116.753 114.554 0.166 0.000 3.103 76 T HA 0.122 4.472 4.350 -0.000 0.000 0.352 76 T C -0.878 173.903 174.700 0.135 0.000 1.048 76 T CA -0.786 61.395 62.100 0.135 0.000 1.175 76 T CB 0.005 68.939 68.868 0.110 0.000 1.029 76 T HN 0.496 nan 8.240 nan 0.000 0.498 77 N N 3.157 121.936 118.700 0.133 0.000 3.105 77 N HA 0.091 4.831 4.740 -0.000 0.000 0.256 77 N C 1.395 176.876 175.510 -0.047 0.000 1.174 77 N CA -0.271 52.808 53.050 0.048 0.000 1.030 77 N CB 0.979 39.498 38.487 0.054 0.000 1.305 77 N HN 0.391 nan 8.380 nan 0.000 0.509 78 V N 2.319 122.125 119.914 -0.180 0.000 2.370 78 V HA -0.271 3.849 4.120 -0.000 0.000 0.252 78 V C 1.756 177.647 176.094 -0.338 0.000 1.068 78 V CA 2.618 64.590 62.300 -0.548 0.000 1.061 78 V CB -0.321 31.097 31.823 -0.675 0.000 0.656 78 V HN 0.609 nan 8.190 nan 0.000 0.455 79 D N -0.858 119.431 120.400 -0.184 0.000 2.084 79 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 79 D C 2.086 178.329 176.300 -0.094 0.000 0.990 79 D CA 1.561 55.486 54.000 -0.125 0.000 0.826 79 D CB -0.239 40.510 40.800 -0.084 0.000 0.971 79 D HN 0.504 nan 8.370 nan 0.000 0.453 80 Q N -0.035 119.722 119.800 -0.071 0.000 2.515 80 Q HA -0.036 4.304 4.340 -0.000 0.000 0.212 80 Q C 0.069 176.057 176.000 -0.020 0.000 0.970 80 Q CA 0.963 56.738 55.803 -0.047 0.000 0.941 80 Q CB -0.017 28.694 28.738 -0.044 0.000 0.998 80 Q HN 0.428 nan 8.270 nan 0.000 0.518 81 D N -0.539 119.846 120.400 -0.025 0.000 2.746 81 D HA -0.190 4.450 4.640 -0.000 0.000 0.236 81 D C -1.351 174.998 176.300 0.082 0.000 1.129 81 D CA 0.301 54.330 54.000 0.049 0.000 0.691 81 D CB -1.069 39.783 40.800 0.087 0.000 1.077 81 D HN 0.188 nan 8.370 nan 0.000 0.432 82 L N 0.058 121.339 121.223 0.096 0.000 2.408 82 L HA 0.808 5.148 4.340 -0.000 0.000 0.268 82 L C -0.947 176.034 176.870 0.185 0.000 0.986 82 L CA -0.779 54.139 54.840 0.130 0.000 0.820 82 L CB 2.140 44.249 42.059 0.084 0.000 1.303 82 L HN 0.137 nan 8.230 nan 0.000 0.411 83 V N 0.859 120.863 119.914 0.149 0.000 3.049 83 V HA 1.087 5.207 4.120 -0.000 0.000 0.309 83 V C -0.542 175.496 176.094 -0.093 0.000 1.148 83 V CA 0.058 62.343 62.300 -0.026 0.000 0.990 83 V CB 1.573 33.206 31.823 -0.317 0.000 1.039 83 V HN 1.085 nan 8.190 nan 0.000 0.430 84 G N 2.100 110.715 108.800 -0.308 0.000 2.753 84 G HA2 0.627 4.587 3.960 -0.000 0.000 0.297 84 G HA3 0.627 4.587 3.960 -0.000 0.000 0.297 84 G C -1.432 173.191 174.900 -0.461 0.000 1.430 84 G CA -0.565 44.247 45.100 -0.479 0.000 1.040 84 G HN 0.762 nan 8.290 nan 0.000 0.530 85 W N 0.526 121.683 121.300 -0.237 0.000 2.758 85 W HA 0.466 5.126 4.660 -0.000 0.000 0.355 85 W C -2.401 173.978 176.519 -0.233 0.000 1.223 85 W CA -1.923 55.303 57.345 -0.198 0.000 1.182 85 W CB 1.619 31.003 29.460 -0.127 0.000 1.464 85 W HN 0.259 nan 8.180 nan 0.000 0.630 86 P HA 0.136 nan 4.420 nan 0.000 0.276 86 P C -0.381 176.918 177.300 -0.002 0.000 1.230 86 P CA 0.060 63.152 63.100 -0.013 0.000 0.776 86 P CB 0.500 32.187 31.700 -0.023 0.000 0.888 87 A N 5.914 128.721 122.820 -0.022 0.000 2.567 87 A HA 0.190 4.510 4.320 -0.000 0.000 0.240 87 A C -1.430 176.133 177.584 -0.035 0.000 1.053 87 A CA -0.377 51.650 52.037 -0.016 0.000 0.755 87 A CB -1.209 17.787 19.000 -0.005 0.000 0.978 87 A HN 0.444 nan 8.150 nan 0.000 0.507 88 P HA 0.134 nan 4.420 nan 0.000 0.293 88 P C -0.414 176.851 177.300 -0.058 0.000 1.298 88 P CA -0.301 62.749 63.100 -0.083 0.000 0.757 88 P CB 0.490 32.117 31.700 -0.122 0.000 1.262 89 Q N -1.782 117.981 119.800 -0.063 0.000 2.312 89 Q HA 0.418 4.758 4.340 -0.000 0.000 0.236 89 Q C 0.842 176.815 176.000 -0.044 0.000 0.965 89 Q CA 0.153 55.928 55.803 -0.047 0.000 0.894 89 Q CB 0.235 28.944 28.738 -0.048 0.000 1.225 89 Q HN 0.838 nan 8.270 nan 0.000 0.478 90 G N 0.931 109.711 108.800 -0.033 0.000 2.179 90 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 90 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 90 G C -0.077 174.809 174.900 -0.024 0.000 1.010 90 G CA 0.524 45.607 45.100 -0.029 0.000 0.736 90 G HN 0.668 nan 8.290 nan 0.000 0.513 91 S N -1.118 114.570 115.700 -0.020 0.000 2.568 91 S HA 0.900 5.370 4.470 -0.000 0.000 0.293 91 S C -0.326 174.273 174.600 -0.001 0.000 1.089 91 S CA -0.236 57.958 58.200 -0.010 0.000 0.945 91 S CB 2.336 65.530 63.200 -0.010 0.000 1.077 91 S HN 1.211 nan 8.310 nan 0.000 0.485 92 R N 0.418 120.923 120.500 0.007 0.000 2.686 92 R HA 0.709 5.049 4.340 -0.000 0.000 0.283 92 R C -1.135 175.178 176.300 0.022 0.000 0.978 92 R CA -0.686 55.420 56.100 0.011 0.000 0.897 92 R CB 1.472 31.776 30.300 0.006 0.000 1.192 92 R HN 0.509 nan 8.270 nan 0.000 0.457 93 S N 1.978 117.694 115.700 0.026 0.000 2.584 93 S HA 0.248 4.718 4.470 -0.000 0.000 0.273 93 S C -0.208 174.404 174.600 0.020 0.000 1.311 93 S CA -0.701 57.524 58.200 0.041 0.000 1.034 93 S CB 0.833 64.065 63.200 0.053 0.000 0.939 93 S HN 0.427 nan 8.310 nan 0.000 0.513 94 L N 2.558 123.800 121.223 0.031 0.000 2.399 94 L HA 0.454 4.794 4.340 -0.000 0.000 0.266 94 L C 0.194 177.030 176.870 -0.056 0.000 1.114 94 L CA 0.298 55.133 54.840 -0.007 0.000 0.804 94 L CB 1.055 43.131 42.059 0.027 0.000 1.146 94 L HN 0.629 nan 8.230 nan 0.000 0.451 95 T N 4.260 118.704 114.554 -0.184 0.000 2.829 95 T HA 0.480 4.830 4.350 -0.000 0.000 0.282 95 T C -2.497 172.062 174.700 -0.235 0.000 0.990 95 T CA -1.148 60.775 62.100 -0.295 0.000 1.028 95 T CB 1.275 69.761 68.868 -0.636 0.000 0.951 95 T HN 0.419 nan 8.240 nan 0.000 0.460 96 P HA 0.177 nan 4.420 nan 0.000 0.272 96 P C -0.198 177.162 177.300 0.099 0.000 1.223 96 P CA -0.644 62.453 63.100 -0.006 0.000 0.784 96 P CB 0.413 32.113 31.700 -0.001 0.000 0.923 97 C N 2.466 121.840 119.300 0.123 0.000 2.601 97 C HA 0.309 4.769 4.460 -0.000 0.000 0.409 97 C C 1.471 176.523 174.990 0.103 0.000 1.293 97 C CA 0.780 59.892 59.018 0.156 0.000 2.101 97 C CB -0.997 26.791 27.740 0.081 0.000 2.639 97 C HN 0.763 nan 8.230 nan 0.000 0.592 98 T N -0.187 114.425 114.554 0.096 0.000 3.144 98 T HA 0.072 4.422 4.350 -0.000 0.000 0.290 98 T C 0.700 175.415 174.700 0.026 0.000 0.966 98 T CA 0.403 62.538 62.100 0.059 0.000 0.907 98 T CB -0.855 68.058 68.868 0.074 0.000 1.152 98 T HN 0.914 nan 8.240 nan 0.000 0.532 99 C N 0.473 119.778 119.300 0.007 0.000 2.906 99 C HA 0.732 5.192 4.460 -0.000 0.000 0.274 99 C C 2.251 177.242 174.990 0.001 0.000 1.257 99 C CA -0.259 58.754 59.018 -0.009 0.000 1.695 99 C CB -1.279 26.438 27.740 -0.039 0.000 1.958 99 C HN 0.761 nan 8.230 nan 0.000 0.619 100 G N 1.945 110.751 108.800 0.011 0.000 2.269 100 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.277 100 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.277 100 G C 0.293 175.200 174.900 0.012 0.000 1.008 100 G CA 0.879 45.988 45.100 0.015 0.000 0.774 100 G HN 1.034 nan 8.290 nan 0.000 0.511 101 S N -1.035 114.669 115.700 0.005 0.000 2.573 101 S HA 0.445 4.915 4.470 -0.000 0.000 0.277 101 S C 1.564 176.163 174.600 -0.000 0.000 1.346 101 S CA 0.704 58.906 58.200 0.004 0.000 1.034 101 S CB 0.840 64.045 63.200 0.007 0.000 0.879 101 S HN 0.490 nan 8.310 nan 0.000 0.528 102 S N 1.658 117.354 115.700 -0.007 0.000 2.540 102 S HA 0.169 4.639 4.470 -0.000 0.000 0.218 102 S C -0.466 174.099 174.600 -0.057 0.000 0.977 102 S CA -0.326 57.866 58.200 -0.015 0.000 0.918 102 S CB 0.069 63.266 63.200 -0.005 0.000 0.806 102 S HN 0.702 nan 8.310 nan 0.000 0.496 103 D N 2.513 122.872 120.400 -0.068 0.000 2.468 103 D HA 0.297 4.937 4.640 -0.000 0.000 0.218 103 D C -0.640 175.501 176.300 -0.265 0.000 1.155 103 D CA -0.138 53.765 54.000 -0.161 0.000 0.924 103 D CB 0.725 41.487 40.800 -0.063 0.000 1.029 103 D HN 0.083 nan 8.370 nan 0.000 0.515 104 L N 1.883 122.884 121.223 -0.370 0.000 2.416 104 L HA 0.407 4.747 4.340 -0.000 0.000 0.262 104 L C -0.468 176.008 176.870 -0.657 0.000 1.093 104 L CA -0.727 53.907 54.840 -0.344 0.000 0.801 104 L CB 0.346 42.249 42.059 -0.260 0.000 1.191 104 L HN 0.229 nan 8.230 nan 0.000 0.459 105 Y N 1.212 121.459 120.300 -0.089 0.000 2.332 105 Y HA 0.481 5.031 4.550 -0.000 0.000 0.325 105 Y C -0.627 175.217 175.900 -0.093 0.000 1.054 105 Y CA -0.701 57.357 58.100 -0.069 0.000 1.119 105 Y CB 1.757 40.191 38.460 -0.043 0.000 1.168 105 Y HN 0.328 nan 8.280 nan 0.000 0.439 106 L N 4.634 125.855 121.223 -0.002 0.000 2.264 106 L HA 0.717 5.057 4.340 -0.000 0.000 0.289 106 L C -1.107 175.744 176.870 -0.032 0.000 1.044 106 L CA -0.427 54.359 54.840 -0.089 0.000 0.807 106 L CB 0.782 42.690 42.059 -0.250 0.000 1.192 106 L HN 0.432 nan 8.230 nan 0.000 0.425 107 V N 4.709 124.611 119.914 -0.019 0.000 2.383 107 V HA 0.383 4.503 4.120 -0.000 0.000 0.275 107 V C 0.815 176.904 176.094 -0.009 0.000 1.036 107 V CA -0.126 62.176 62.300 0.004 0.000 0.889 107 V CB 0.929 32.763 31.823 0.020 0.000 0.985 107 V HN 0.954 nan 8.190 nan 0.000 0.459 108 T N 2.587 117.129 114.554 -0.020 0.000 2.770 108 T HA 0.245 4.595 4.350 -0.000 0.000 0.281 108 T C 1.221 175.892 174.700 -0.048 0.000 0.981 108 T CA -0.273 61.809 62.100 -0.030 0.000 0.955 108 T CB 0.581 69.395 68.868 -0.090 0.000 1.060 108 T HN 0.739 nan 8.240 nan 0.000 0.531 109 R N -0.374 120.050 120.500 -0.127 0.000 2.316 109 R HA 0.008 4.348 4.340 -0.000 0.000 0.202 109 R C 0.916 177.002 176.300 -0.357 0.000 1.029 109 R CA 0.910 56.865 56.100 -0.242 0.000 1.018 109 R CB -0.490 29.623 30.300 -0.312 0.000 0.888 109 R HN 0.717 nan 8.270 nan 0.000 0.471 110 H N 0.080 119.110 119.070 -0.067 0.000 2.505 110 H HA 0.362 4.918 4.556 -0.000 0.000 0.286 110 H C 0.691 175.989 175.328 -0.050 0.000 1.072 110 H CA 0.179 56.188 56.048 -0.065 0.000 1.141 110 H CB 1.170 30.871 29.762 -0.102 0.000 1.550 110 H HN 0.372 nan 8.280 nan 0.000 0.547 111 A N 0.909 123.747 122.820 0.030 0.000 2.899 111 A HA -0.204 4.116 4.320 -0.000 0.000 0.257 111 A C -0.063 177.542 177.584 0.035 0.000 1.335 111 A CA 0.890 52.942 52.037 0.025 0.000 0.924 111 A CB -1.718 17.297 19.000 0.026 0.000 1.105 111 A HN 0.375 nan 8.150 nan 0.000 0.765 112 D N -0.303 120.116 120.400 0.032 0.000 2.345 112 D HA 0.446 5.086 4.640 -0.000 0.000 0.247 112 D C 0.156 176.495 176.300 0.066 0.000 1.108 112 D CA 0.281 54.312 54.000 0.052 0.000 0.894 112 D CB 1.440 42.234 40.800 -0.009 0.000 1.203 112 D HN 0.227 nan 8.370 nan 0.000 0.430 113 V N 3.539 123.512 119.914 0.099 0.000 2.435 113 V HA 0.390 4.510 4.120 -0.000 0.000 0.290 113 V C 0.368 176.552 176.094 0.150 0.000 1.030 113 V CA -0.665 61.699 62.300 0.106 0.000 0.881 113 V CB 1.513 33.388 31.823 0.087 0.000 0.983 113 V HN 0.339 nan 8.190 nan 0.000 0.445 114 I N 6.446 127.095 120.570 0.132 0.000 2.411 114 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 114 I C -2.608 173.537 176.117 0.045 0.000 1.012 114 I CA -2.048 59.316 61.300 0.105 0.000 1.119 114 I CB 2.365 40.417 38.000 0.086 0.000 1.261 114 I HN 0.398 nan 8.210 nan 0.000 0.448 115 P HA 0.117 nan 4.420 nan 0.000 0.267 115 P C -0.873 176.311 177.300 -0.192 0.000 1.209 115 P CA 0.033 63.036 63.100 -0.162 0.000 0.763 115 P CB 0.760 32.423 31.700 -0.062 0.000 0.816 116 V N 4.771 124.505 119.914 -0.301 0.000 2.577 116 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 116 V C 0.066 176.042 176.094 -0.195 0.000 1.042 116 V CA -0.749 61.438 62.300 -0.188 0.000 0.872 116 V CB 2.114 33.848 31.823 -0.148 0.000 0.998 116 V HN 0.333 nan 8.190 nan 0.000 0.423 117 R N 3.802 124.236 120.500 -0.109 0.000 2.229 117 R HA 0.416 4.756 4.340 -0.000 0.000 0.328 117 R C 0.030 176.320 176.300 -0.016 0.000 1.009 117 R CA -0.382 55.671 56.100 -0.078 0.000 0.864 117 R CB 0.538 30.806 30.300 -0.054 0.000 1.085 117 R HN 0.727 nan 8.270 nan 0.000 0.453 118 R N 3.249 123.751 120.500 0.004 0.000 2.484 118 R HA 0.030 4.370 4.340 -0.000 0.000 0.293 118 R C 0.028 176.367 176.300 0.065 0.000 1.023 118 R CA 0.070 56.221 56.100 0.085 0.000 1.037 118 R CB 0.577 30.941 30.300 0.106 0.000 0.951 118 R HN 0.585 nan 8.270 nan 0.000 0.418 119 R N 2.229 122.775 120.500 0.076 0.000 2.365 119 R HA 0.278 4.618 4.340 -0.000 0.000 0.223 119 R C 0.348 176.660 176.300 0.020 0.000 0.899 119 R CA 0.437 56.558 56.100 0.035 0.000 1.059 119 R CB 1.157 31.472 30.300 0.025 0.000 1.086 119 R HN 0.864 nan 8.270 nan 0.000 0.522 120 G N -0.302 108.516 108.800 0.030 0.000 2.320 120 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.297 120 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.297 120 G C -0.321 174.552 174.900 -0.045 0.000 1.344 120 G CA -0.160 44.935 45.100 -0.008 0.000 0.851 120 G HN -0.063 nan 8.290 nan 0.000 0.567 121 D N -0.397 119.963 120.400 -0.068 0.000 2.339 121 D HA -0.229 4.411 4.640 -0.000 0.000 0.189 121 D C 1.929 178.033 176.300 -0.327 0.000 1.022 121 D CA 3.483 57.420 54.000 -0.105 0.000 0.884 121 D CB 0.106 40.847 40.800 -0.098 0.000 0.916 121 D HN 1.008 nan 8.370 nan 0.000 0.453 122 S N -2.566 112.828 115.700 -0.511 0.000 3.073 122 S HA 0.413 4.883 4.470 -0.000 0.000 0.252 122 S C 0.033 174.109 174.600 -0.873 0.000 0.953 122 S CA -0.896 56.686 58.200 -1.031 0.000 1.105 122 S CB 0.881 63.749 63.200 -0.553 0.000 1.070 122 S HN 0.137 nan 8.310 nan 0.000 0.574 123 R N 0.440 120.641 120.500 -0.499 0.000 2.771 123 R HA 0.834 5.174 4.340 -0.000 0.000 0.274 123 R C -0.660 175.713 176.300 0.122 0.000 0.987 123 R CA 0.191 56.215 56.100 -0.127 0.000 0.908 123 R CB 1.839 32.094 30.300 -0.075 0.000 1.213 123 R HN 0.398 nan 8.270 nan 0.000 0.468 124 G N 0.522 109.434 108.800 0.186 0.000 2.742 124 G HA2 0.419 4.379 3.960 -0.000 0.000 0.296 124 G HA3 0.419 4.379 3.960 -0.000 0.000 0.296 124 G C -1.573 173.383 174.900 0.093 0.000 1.436 124 G CA -0.588 44.615 45.100 0.173 0.000 0.928 124 G HN 0.619 nan 8.290 nan 0.000 0.520 125 S N 1.585 117.311 115.700 0.044 0.000 2.462 125 S HA 0.624 5.094 4.470 -0.000 0.000 0.294 125 S C 0.257 174.855 174.600 -0.003 0.000 1.144 125 S CA -0.825 57.389 58.200 0.023 0.000 1.088 125 S CB 1.301 64.508 63.200 0.012 0.000 1.009 125 S HN 0.591 nan 8.310 nan 0.000 0.484 126 L N 3.767 124.991 121.223 0.001 0.000 2.499 126 L HA 0.088 4.428 4.340 -0.000 0.000 0.273 126 L C 1.506 178.362 176.870 -0.024 0.000 1.195 126 L CA -0.413 54.417 54.840 -0.017 0.000 0.882 126 L CB 0.085 42.144 42.059 -0.001 0.000 1.133 126 L HN 0.769 nan 8.230 nan 0.000 0.483 127 L N 1.618 122.817 121.223 -0.040 0.000 2.141 127 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 127 L C 0.595 177.450 176.870 -0.024 0.000 1.094 127 L CA 1.217 56.036 54.840 -0.035 0.000 0.763 127 L CB -0.188 41.844 42.059 -0.044 0.000 0.908 127 L HN 0.611 nan 8.230 nan 0.000 0.437 128 S N -0.668 115.017 115.700 -0.026 0.000 2.789 128 S HA 0.387 4.857 4.470 -0.000 0.000 0.286 128 S C -2.323 172.256 174.600 -0.036 0.000 1.153 128 S CA -0.952 57.230 58.200 -0.031 0.000 1.084 128 S CB 1.956 65.134 63.200 -0.037 0.000 1.036 128 S HN -0.108 nan 8.310 nan 0.000 0.484 129 P HA 0.278 nan 4.420 nan 0.000 0.266 129 P C -0.382 176.892 177.300 -0.043 0.000 1.193 129 P CA -0.115 62.975 63.100 -0.017 0.000 0.770 129 P CB 0.493 32.189 31.700 -0.007 0.000 0.836 130 R N 2.503 122.988 120.500 -0.024 0.000 2.725 130 R HA 0.477 4.817 4.340 -0.000 0.000 0.277 130 R C -2.543 173.770 176.300 0.022 0.000 0.987 130 R CA -2.193 53.870 56.100 -0.062 0.000 0.901 130 R CB 1.376 31.609 30.300 -0.112 0.000 1.207 130 R HN 0.324 nan 8.270 nan 0.000 0.463 131 P HA -0.045 nan 4.420 nan 0.000 0.268 131 P C 0.666 178.043 177.300 0.128 0.000 1.204 131 P CA -0.109 63.029 63.100 0.063 0.000 0.768 131 P CB 0.660 32.390 31.700 0.050 0.000 0.842 132 I N 4.022 124.663 120.570 0.117 0.000 2.290 132 I HA -0.357 3.813 4.170 -0.000 0.000 0.253 132 I C 2.125 178.344 176.117 0.171 0.000 1.112 132 I CA 2.393 63.779 61.300 0.144 0.000 1.377 132 I CB -0.981 37.083 38.000 0.107 0.000 1.060 132 I HN 0.436 nan 8.210 nan 0.000 0.428 133 S N -0.438 115.355 115.700 0.155 0.000 2.374 133 S HA -0.345 4.125 4.470 -0.000 0.000 0.227 133 S C 2.187 176.914 174.600 0.212 0.000 1.037 133 S CA 1.643 59.939 58.200 0.159 0.000 1.024 133 S CB -1.556 61.722 63.200 0.130 0.000 0.861 133 S HN 0.640 nan 8.310 nan 0.000 0.456 134 Y N 1.609 121.965 120.300 0.094 0.000 2.256 134 Y HA 0.036 4.586 4.550 -0.000 0.000 0.288 134 Y C 1.712 177.708 175.900 0.160 0.000 1.155 134 Y CA 1.161 59.322 58.100 0.102 0.000 1.203 134 Y CB -0.178 38.319 38.460 0.062 0.000 0.980 134 Y HN 0.219 nan 8.280 nan 0.000 0.530 135 L N -0.166 121.214 121.223 0.262 0.000 2.585 135 L HA 0.118 4.458 4.340 -0.000 0.000 0.226 135 L C 0.618 177.651 176.870 0.272 0.000 1.113 135 L CA 0.393 55.384 54.840 0.252 0.000 0.876 135 L CB -0.232 42.020 42.059 0.321 0.000 1.072 135 L HN -0.181 nan 8.230 nan 0.000 0.468 136 K N 0.089 120.615 120.400 0.209 0.000 2.448 136 K HA 0.307 4.627 4.320 -0.000 0.000 0.278 136 K C 1.214 177.909 176.600 0.157 0.000 1.009 136 K CA 0.793 57.185 56.287 0.174 0.000 0.995 136 K CB 0.099 32.685 32.500 0.142 0.000 0.917 136 K HN 0.222 nan 8.250 nan 0.000 0.481 137 G N 1.478 110.370 108.800 0.154 0.000 2.162 137 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 137 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 137 G C 0.563 175.561 174.900 0.163 0.000 0.976 137 G CA 0.574 45.763 45.100 0.149 0.000 0.655 137 G HN 0.562 nan 8.290 nan 0.000 0.533 138 S N 0.053 115.892 115.700 0.232 0.000 2.540 138 S HA 0.323 4.793 4.470 -0.000 0.000 0.218 138 S C 1.230 176.093 174.600 0.437 0.000 0.977 138 S CA 0.522 58.903 58.200 0.303 0.000 0.918 138 S CB 0.455 63.849 63.200 0.323 0.000 0.806 138 S HN 1.276 nan 8.310 nan 0.000 0.496 139 S N 1.208 117.046 115.700 0.229 0.000 2.537 139 S HA 0.517 4.987 4.470 -0.000 0.000 0.286 139 S C 1.293 176.012 174.600 0.199 0.000 1.299 139 S CA 0.242 58.445 58.200 0.004 0.000 1.067 139 S CB 0.837 63.935 63.200 -0.171 0.000 0.864 139 S HN 0.615 nan 8.310 nan 0.000 0.494 140 G N 2.302 111.231 108.800 0.214 0.000 2.307 140 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.210 140 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.210 140 G C 0.547 175.600 174.900 0.256 0.000 1.005 140 G CA -0.129 45.122 45.100 0.252 0.000 0.634 140 G HN 1.318 nan 8.290 nan 0.000 0.496 141 G N 1.370 110.341 108.800 0.285 0.000 2.750 141 G HA2 0.476 4.436 3.960 -0.000 0.000 0.250 141 G HA3 0.476 4.436 3.960 -0.000 0.000 0.250 141 G C -1.964 173.052 174.900 0.193 0.000 1.230 141 G CA 0.306 45.539 45.100 0.221 0.000 0.883 141 G HN 0.490 nan 8.290 nan 0.000 0.573 142 P HA 0.371 nan 4.420 nan 0.000 0.292 142 P C -1.067 176.233 177.300 -0.002 0.000 1.300 142 P CA -0.703 62.435 63.100 0.064 0.000 0.900 142 P CB 2.161 33.895 31.700 0.056 0.000 1.139 143 L N 3.057 124.237 121.223 -0.070 0.000 2.294 143 L HA 0.353 4.693 4.340 -0.000 0.000 0.283 143 L C -0.192 176.608 176.870 -0.116 0.000 1.015 143 L CA -0.748 53.987 54.840 -0.174 0.000 0.831 143 L CB 0.850 42.642 42.059 -0.446 0.000 1.217 143 L HN 0.305 nan 8.230 nan 0.000 0.420 144 L N 3.485 124.698 121.223 -0.017 0.000 2.360 144 L HA 0.513 4.853 4.340 -0.000 0.000 0.271 144 L C 0.575 177.510 176.870 0.109 0.000 1.057 144 L CA -0.269 54.604 54.840 0.056 0.000 0.803 144 L CB 1.412 43.526 42.059 0.091 0.000 1.207 144 L HN 0.680 nan 8.230 nan 0.000 0.445 145 C N 0.453 119.814 119.300 0.102 0.000 2.328 145 C HA 0.551 5.011 4.460 -0.000 0.000 0.378 145 C C -1.104 173.982 174.990 0.160 0.000 1.249 145 C CA -1.507 57.578 59.018 0.112 0.000 2.204 145 C CB 0.982 28.743 27.740 0.035 0.000 2.218 145 C HN 0.783 nan 8.230 nan 0.000 0.564 146 P HA -0.040 nan 4.420 nan 0.000 0.234 146 P C 0.782 178.050 177.300 -0.053 0.000 1.162 146 P CA 2.080 65.228 63.100 0.080 0.000 0.759 146 P CB -0.237 31.529 31.700 0.109 0.000 0.813 147 A N -0.857 121.918 122.820 -0.075 0.000 2.430 147 A HA 0.539 4.859 4.320 -0.000 0.000 0.243 147 A C 1.590 179.154 177.584 -0.033 0.000 1.254 147 A CA 0.410 52.361 52.037 -0.142 0.000 0.914 147 A CB -0.664 18.120 19.000 -0.360 0.000 0.998 147 A HN 0.214 nan 8.150 nan 0.000 0.515 148 G N -0.442 108.370 108.800 0.020 0.000 2.155 148 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 148 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 148 G C 0.034 175.063 174.900 0.216 0.000 0.983 148 G CA 0.633 45.785 45.100 0.088 0.000 0.676 148 G HN 0.662 nan 8.290 nan 0.000 0.528 149 H N 0.253 119.326 119.070 0.004 0.000 2.511 149 H HA 0.655 5.211 4.556 -0.000 0.000 0.346 149 H C 0.835 176.161 175.328 -0.003 0.000 1.128 149 H CA -0.255 55.796 56.048 0.005 0.000 1.342 149 H CB 1.241 31.006 29.762 0.005 0.000 1.470 149 H HN 0.509 nan 8.280 nan 0.000 0.546 150 A N 2.679 125.550 122.820 0.085 0.000 2.484 150 A HA 0.232 4.552 4.320 -0.000 0.000 0.268 150 A C 0.875 178.462 177.584 0.005 0.000 1.114 150 A CA -0.292 51.760 52.037 0.024 0.000 0.780 150 A CB -0.139 18.864 19.000 0.004 0.000 1.061 150 A HN 0.602 nan 8.150 nan 0.000 0.505 151 V N 2.822 122.705 119.914 -0.053 0.000 2.795 151 V HA 0.368 4.488 4.120 -0.000 0.000 0.243 151 V C 1.379 177.404 176.094 -0.114 0.000 1.069 151 V CA 1.494 63.739 62.300 -0.092 0.000 1.089 151 V CB -0.335 31.378 31.823 -0.183 0.000 0.756 151 V HN 1.156 nan 8.190 nan 0.000 0.471 152 G N -0.827 107.864 108.800 -0.182 0.000 2.548 152 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 152 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 152 G C -2.424 172.468 174.900 -0.014 0.000 1.349 152 G CA -0.543 44.527 45.100 -0.050 0.000 0.792 152 G HN -0.040 nan 8.290 nan 0.000 0.481 153 L N 0.442 121.739 121.223 0.123 0.000 2.333 153 L HA 0.671 5.011 4.340 -0.000 0.000 0.280 153 L C -0.598 176.455 176.870 0.304 0.000 1.004 153 L CA -0.900 54.035 54.840 0.158 0.000 0.820 153 L CB 1.433 43.553 42.059 0.102 0.000 1.247 153 L HN 0.488 nan 8.230 nan 0.000 0.416 154 F N 4.625 124.649 119.950 0.122 0.000 2.546 154 F HA 0.095 4.622 4.527 -0.000 0.000 0.388 154 F C 1.232 177.135 175.800 0.171 0.000 1.051 154 F CA 0.622 58.718 58.000 0.159 0.000 1.130 154 F CB 0.222 39.296 39.000 0.124 0.000 1.044 154 F HN 0.665 nan 8.300 nan 0.000 0.553 155 R N 3.583 124.156 120.500 0.122 0.000 2.062 155 R HA 0.499 4.839 4.340 -0.000 0.000 0.218 155 R C -0.346 175.824 176.300 -0.216 0.000 1.161 155 R CA 0.900 56.987 56.100 -0.022 0.000 0.994 155 R CB 0.132 30.475 30.300 0.071 0.000 0.888 155 R HN 0.677 nan 8.270 nan 0.000 0.442 156 A N -0.469 122.173 122.820 -0.296 0.000 2.604 156 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 156 A C -1.675 175.878 177.584 -0.051 0.000 1.067 156 A CA -0.488 51.367 52.037 -0.304 0.000 0.683 156 A CB 1.356 20.261 19.000 -0.158 0.000 1.281 156 A HN 0.313 nan 8.150 nan 0.000 0.407 157 A N 0.352 123.202 122.820 0.049 0.000 2.309 157 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 157 A C -0.424 177.241 177.584 0.135 0.000 1.165 157 A CA -0.329 51.871 52.037 0.271 0.000 0.821 157 A CB 0.436 19.629 19.000 0.322 0.000 1.102 157 A HN 1.416 nan 8.150 nan 0.000 0.500 158 V N 3.069 123.065 119.914 0.136 0.000 2.288 158 V HA 0.281 4.401 4.120 -0.000 0.000 0.266 158 V C 0.037 176.174 176.094 0.072 0.000 1.048 158 V CA -0.497 61.849 62.300 0.077 0.000 0.842 158 V CB -0.307 31.554 31.823 0.064 0.000 1.064 158 V HN 1.043 nan 8.190 nan 0.000 0.472 159 C N 1.985 121.320 119.300 0.058 0.000 2.493 159 C HA 0.865 5.325 4.460 -0.000 0.000 0.326 159 C C 0.367 175.377 174.990 0.034 0.000 1.200 159 C CA -0.618 58.431 59.018 0.053 0.000 1.739 159 C CB 0.989 28.767 27.740 0.063 0.000 2.300 159 C HN 0.654 nan 8.230 nan 0.000 0.500 160 T N 2.903 117.475 114.554 0.030 0.000 2.821 160 T HA 0.534 4.884 4.350 -0.000 0.000 0.307 160 T C 0.127 174.838 174.700 0.020 0.000 1.034 160 T CA -0.424 61.688 62.100 0.020 0.000 0.953 160 T CB 0.196 69.074 68.868 0.016 0.000 0.968 160 T HN 0.854 nan 8.240 nan 0.000 0.462 161 R N 1.988 122.499 120.500 0.018 0.000 3.418 161 R HA -0.210 4.130 4.340 -0.000 0.000 0.274 161 R C 1.163 177.476 176.300 0.022 0.000 1.108 161 R CA 0.550 56.660 56.100 0.017 0.000 0.741 161 R CB -2.170 28.138 30.300 0.013 0.000 1.223 161 R HN 1.266 nan 8.270 nan 0.000 0.434 162 G N -1.457 107.360 108.800 0.029 0.000 2.179 162 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 162 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 162 G C 0.113 175.039 174.900 0.044 0.000 0.977 162 G CA 0.161 45.283 45.100 0.037 0.000 0.641 162 G HN 0.289 nan 8.290 nan 0.000 0.533 163 V N 1.318 121.255 119.914 0.038 0.000 2.357 163 V HA 0.747 4.867 4.120 -0.000 0.000 0.284 163 V C 0.698 176.822 176.094 0.049 0.000 1.018 163 V CA -0.388 61.935 62.300 0.038 0.000 0.841 163 V CB 1.336 33.172 31.823 0.022 0.000 0.991 163 V HN 1.051 nan 8.190 nan 0.000 0.437 164 A N 5.059 127.922 122.820 0.070 0.000 2.354 164 A HA 0.523 4.842 4.320 -0.000 0.000 0.281 164 A C 0.842 178.465 177.584 0.065 0.000 1.174 164 A CA -0.315 51.775 52.037 0.088 0.000 0.828 164 A CB 0.138 19.219 19.000 0.136 0.000 1.099 164 A HN 1.014 nan 8.150 nan 0.000 0.516 165 K N 1.509 121.943 120.400 0.057 0.000 2.477 165 K HA 0.605 4.925 4.320 -0.000 0.000 0.208 165 K C 0.049 176.676 176.600 0.044 0.000 1.117 165 K CA 0.494 56.804 56.287 0.038 0.000 1.039 165 K CB 0.687 33.201 32.500 0.024 0.000 0.937 165 K HN 0.784 nan 8.250 nan 0.000 0.570 166 A N 0.832 123.693 122.820 0.069 0.000 2.610 166 A HA 0.656 4.976 4.320 -0.000 0.000 0.291 166 A C -1.385 176.283 177.584 0.139 0.000 1.086 166 A CA -0.513 51.573 52.037 0.082 0.000 0.677 166 A CB 1.686 20.725 19.000 0.065 0.000 1.278 166 A HN 0.290 nan 8.150 nan 0.000 0.414 167 V N -1.512 118.509 119.914 0.179 0.000 3.007 167 V HA 0.835 4.955 4.120 -0.000 0.000 0.311 167 V C -1.343 174.935 176.094 0.306 0.000 1.120 167 V CA -0.751 61.742 62.300 0.322 0.000 0.980 167 V CB 2.038 34.049 31.823 0.314 0.000 1.033 167 V HN 0.841 nan 8.190 nan 0.000 0.429 168 D N 2.109 122.707 120.400 0.331 0.000 2.192 168 D HA 0.727 5.367 4.640 -0.000 0.000 0.246 168 D C -0.978 175.507 176.300 0.308 0.000 1.042 168 D CA -0.086 54.011 54.000 0.162 0.000 0.847 168 D CB 1.806 42.645 40.800 0.065 0.000 1.186 168 D HN 0.689 nan 8.370 nan 0.000 0.461 169 F N 0.941 120.965 119.950 0.124 0.000 2.626 169 F HA 0.591 5.118 4.527 -0.000 0.000 0.311 169 F C -1.265 174.564 175.800 0.048 0.000 1.088 169 F CA -1.261 56.812 58.000 0.123 0.000 0.949 169 F CB 0.724 39.811 39.000 0.145 0.000 1.322 169 F HN 0.091 nan 8.300 nan 0.000 0.461 170 I N 3.094 123.850 120.570 0.309 0.000 2.297 170 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 170 I C -2.432 173.826 176.117 0.235 0.000 1.033 170 I CA -2.024 59.357 61.300 0.134 0.000 1.253 170 I CB 1.118 39.142 38.000 0.041 0.000 1.396 170 I HN 0.314 nan 8.210 nan 0.000 0.476 171 P HA -0.045 nan 4.420 nan 0.000 0.266 171 P C 1.222 178.535 177.300 0.020 0.000 1.195 171 P CA -0.227 62.998 63.100 0.209 0.000 0.768 171 P CB 0.661 32.439 31.700 0.131 0.000 0.838 172 V N 1.200 121.109 119.914 -0.009 0.000 2.453 172 V HA -0.299 3.821 4.120 -0.000 0.000 0.252 172 V C 1.637 177.653 176.094 -0.129 0.000 1.068 172 V CA 1.875 64.110 62.300 -0.108 0.000 1.070 172 V CB -1.595 30.186 31.823 -0.070 0.000 0.664 172 V HN 0.380 nan 8.190 nan 0.000 0.461 173 E N 1.447 121.607 120.200 -0.067 0.000 2.130 173 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 173 E C 2.097 178.631 176.600 -0.110 0.000 0.998 173 E CA 1.723 58.082 56.400 -0.068 0.000 0.806 173 E CB -0.537 29.144 29.700 -0.032 0.000 0.738 173 E HN 0.685 nan 8.360 nan 0.000 0.459 174 N N 0.137 118.761 118.700 -0.127 0.000 2.120 174 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 174 N C 1.759 177.109 175.510 -0.266 0.000 1.024 174 N CA 0.933 53.889 53.050 -0.157 0.000 0.852 174 N CB -0.276 38.130 38.487 -0.135 0.000 1.003 174 N HN 0.190 nan 8.380 nan 0.000 0.424 175 L N 0.993 121.961 121.223 -0.424 0.000 2.046 175 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 175 L C 2.014 178.609 176.870 -0.458 0.000 1.077 175 L CA 1.238 55.593 54.840 -0.808 0.000 0.747 175 L CB -0.579 40.742 42.059 -1.229 0.000 0.896 175 L HN 0.202 nan 8.230 nan 0.000 0.432 176 E N -0.091 119.953 120.200 -0.260 0.000 2.110 176 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 176 E C 2.162 178.702 176.600 -0.099 0.000 0.988 176 E CA 1.764 58.092 56.400 -0.120 0.000 0.804 176 E CB -0.134 29.520 29.700 -0.077 0.000 0.745 176 E HN 0.447 nan 8.360 nan 0.000 0.458 177 T N 0.306 114.791 114.554 -0.116 0.000 2.812 177 T HA -0.091 4.259 4.350 -0.000 0.000 0.264 177 T C 1.935 176.579 174.700 -0.094 0.000 1.042 177 T CA 1.447 63.497 62.100 -0.083 0.000 1.140 177 T CB -0.278 68.546 68.868 -0.074 0.000 0.870 177 T HN 0.142 nan 8.240 nan 0.000 0.445 178 T N 2.173 116.638 114.554 -0.149 0.000 3.025 178 T HA 0.130 4.480 4.350 -0.000 0.000 0.270 178 T C 0.906 175.406 174.700 -0.334 0.000 1.126 178 T CA 0.710 62.711 62.100 -0.166 0.000 1.105 178 T CB -0.258 68.524 68.868 -0.144 0.000 0.884 178 T HN 0.325 nan 8.240 nan 0.000 0.522 179 M N 0.000 119.425 119.600 -0.292 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 179 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411