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 3cfh_1_G DATA FIRST_RESID 66 DATA SEQUENCE SKTFIKYVSG IPDYFKQSFP EGFTWERTTT YEDGGFLTAH QDTSLDGDXL DATA SEQUENCE VYKVKILGNN FPADGPVMQN KAGGWEPGCE ILYEVDGVLC GQSLMALKCP DATA SEQUENCE GGRHLNCRLH TTYRSKKPAS ALKMPEFHFE DHRIEVKEVQ KGKHYEQYEA DATA SEQUENCE AVARYXDAAP SKLGHH 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 66 S HA 0.000 nan 4.470 nan 0.000 0.327 66 S C 0.000 174.706 174.600 0.177 0.000 1.055 66 S CA 0.000 58.275 58.200 0.125 0.000 1.107 66 S CB 0.000 63.403 63.200 0.339 0.000 0.593 67 K N 1.169 121.587 120.400 0.030 0.000 2.400 67 K HA 0.130 4.450 4.320 0.001 0.000 0.194 67 K C 1.624 178.082 176.600 -0.237 0.000 1.033 67 K CA 0.649 56.681 56.287 -0.425 0.000 1.021 67 K CB -0.249 31.448 32.500 -1.338 0.000 0.808 67 K HN 0.589 nan 8.250 nan 0.000 0.505 68 T N 0.673 115.334 114.554 0.179 0.000 2.915 68 T HA -0.035 4.315 4.350 0.001 0.000 0.269 68 T C 0.451 175.062 174.700 -0.148 0.000 1.071 68 T CA 0.805 62.977 62.100 0.121 0.000 1.132 68 T CB -0.168 68.778 68.868 0.132 0.000 0.878 68 T HN 0.039 nan 8.240 nan 0.000 0.479 69 F N 1.809 121.833 119.950 0.123 0.000 2.467 69 F HA 0.505 5.032 4.527 0.001 0.000 0.349 69 F C -0.019 175.787 175.800 0.011 0.000 1.182 69 F CA -0.772 57.275 58.000 0.078 0.000 1.279 69 F CB -0.234 38.808 39.000 0.071 0.000 1.626 69 F HN -0.030 nan 8.300 nan 0.000 0.596 70 I N 1.554 122.198 120.570 0.123 0.000 2.619 70 I HA 0.260 4.431 4.170 0.001 0.000 0.292 70 I C -0.509 175.634 176.117 0.044 0.000 1.100 70 I CA -1.078 60.224 61.300 0.004 0.000 1.043 70 I CB 2.542 40.492 38.000 -0.083 0.000 1.239 70 I HN 0.150 nan 8.210 nan 0.000 0.420 71 K N 5.435 125.798 120.400 -0.062 0.000 2.262 71 K HA 0.365 4.685 4.320 0.001 0.000 0.282 71 K C -1.576 174.949 176.600 -0.125 0.000 1.066 71 K CA -0.297 55.979 56.287 -0.018 0.000 0.901 71 K CB 0.521 33.007 32.500 -0.024 0.000 1.089 71 K HN 0.380 nan 8.250 nan 0.000 0.476 72 Y N 3.415 123.681 120.300 -0.057 0.000 2.326 72 Y HA 0.210 4.760 4.550 0.001 0.000 0.337 72 Y C 0.376 176.221 175.900 -0.091 0.000 1.023 72 Y CA -0.507 57.535 58.100 -0.097 0.000 1.143 72 Y CB 1.363 39.756 38.460 -0.112 0.000 1.183 72 Y HN 0.326 nan 8.280 nan 0.000 0.485 73 V N -0.815 119.084 119.914 -0.024 0.000 3.103 73 V HA 0.657 4.778 4.120 0.001 0.000 0.318 73 V C 0.369 176.434 176.094 -0.048 0.000 1.114 73 V CA -1.064 61.224 62.300 -0.020 0.000 1.020 73 V CB 1.607 33.415 31.823 -0.025 0.000 1.085 73 V HN 0.807 nan 8.190 nan 0.000 0.446 74 S N 0.856 116.563 115.700 0.012 0.000 3.561 74 S HA -0.126 4.345 4.470 0.001 0.000 0.318 74 S C 1.303 175.943 174.600 0.067 0.000 1.181 74 S CA 1.481 59.723 58.200 0.070 0.000 0.916 74 S CB -1.704 61.579 63.200 0.138 0.000 0.966 74 S HN 2.840 nan 8.310 nan 0.000 0.550 75 G N 0.188 109.005 108.800 0.029 0.000 2.249 75 G HA2 -0.310 3.651 3.960 0.001 0.000 0.273 75 G HA3 -0.310 3.651 3.960 0.001 0.000 0.273 75 G C -0.017 174.872 174.900 -0.019 0.000 1.036 75 G CA 0.379 45.491 45.100 0.021 0.000 0.824 75 G HN 0.812 nan 8.290 nan 0.000 0.504 76 I N 2.115 122.630 120.570 -0.092 0.000 2.471 76 I HA 0.222 4.393 4.170 0.001 0.000 0.286 76 I C -1.207 174.795 176.117 -0.192 0.000 1.079 76 I CA -2.002 59.189 61.300 -0.181 0.000 1.398 76 I CB 0.835 38.624 38.000 -0.351 0.000 1.403 76 I HN -0.023 nan 8.210 nan 0.000 0.530 77 P HA 0.021 nan 4.420 nan 0.000 0.271 77 P C -0.862 176.113 177.300 -0.541 0.000 1.218 77 P CA -0.200 62.725 63.100 -0.292 0.000 0.780 77 P CB 0.796 32.395 31.700 -0.169 0.000 0.901 78 D N 1.505 121.519 120.400 -0.643 0.000 2.485 78 D HA 0.033 4.673 4.640 0.001 0.000 0.221 78 D C 0.716 176.742 176.300 -0.457 0.000 1.112 78 D CA -0.634 52.826 54.000 -0.900 0.000 0.911 78 D CB -0.050 40.267 40.800 -0.806 0.000 1.019 78 D HN 0.258 nan 8.370 nan 0.000 0.516 79 Y N 3.793 123.729 120.300 -0.608 0.000 2.256 79 Y HA -0.232 4.319 4.550 0.001 0.000 0.288 79 Y C 1.011 176.468 175.900 -0.737 0.000 1.155 79 Y CA 1.747 59.436 58.100 -0.685 0.000 1.203 79 Y CB -0.102 37.814 38.460 -0.906 0.000 0.980 79 Y HN 0.334 nan 8.280 nan 0.000 0.530 80 F N -0.190 119.524 119.950 -0.394 0.000 2.118 80 F HA -0.014 4.514 4.527 0.001 0.000 0.293 80 F C 2.293 177.892 175.800 -0.335 0.000 1.102 80 F CA 1.307 58.942 58.000 -0.608 0.000 1.247 80 F CB -0.730 37.920 39.000 -0.583 0.000 1.017 80 F HN -0.236 nan 8.300 nan 0.000 0.475 81 K N 0.236 120.669 120.400 0.055 0.000 2.097 81 K HA -0.179 4.141 4.320 0.001 0.000 0.206 81 K C 1.983 178.619 176.600 0.061 0.000 1.049 81 K CA 1.268 57.673 56.287 0.197 0.000 0.933 81 K CB -0.363 32.209 32.500 0.120 0.000 0.717 81 K HN 0.379 nan 8.250 nan 0.000 0.442 82 Q N 0.217 119.935 119.800 -0.135 0.000 2.234 82 Q HA -0.113 4.227 4.340 0.001 0.000 0.206 82 Q C 1.847 177.728 176.000 -0.198 0.000 0.980 82 Q CA 1.281 56.988 55.803 -0.160 0.000 0.869 82 Q CB 0.015 28.618 28.738 -0.226 0.000 0.912 82 Q HN 0.188 nan 8.270 nan 0.000 0.436 83 S N 0.071 115.561 115.700 -0.351 0.000 2.515 83 S HA -0.014 4.456 4.470 0.001 0.000 0.231 83 S C 0.129 174.542 174.600 -0.312 0.000 0.987 83 S CA 0.279 58.251 58.200 -0.381 0.000 0.936 83 S CB -0.043 62.904 63.200 -0.422 0.000 0.766 83 S HN 0.158 nan 8.310 nan 0.000 0.528 84 F N 2.297 122.266 119.950 0.030 0.000 2.418 84 F HA 0.274 4.802 4.527 0.001 0.000 0.341 84 F C -1.070 174.730 175.800 0.000 0.000 1.120 84 F CA -2.296 55.720 58.000 0.027 0.000 1.232 84 F CB 0.113 39.132 39.000 0.033 0.000 1.175 84 F HN -0.065 nan 8.300 nan 0.000 0.569 85 P HA -0.008 nan 4.420 nan 0.000 0.240 85 P C 0.618 178.029 177.300 0.186 0.000 1.190 85 P CA 0.784 64.021 63.100 0.229 0.000 0.781 85 P CB 0.269 32.039 31.700 0.117 0.000 0.931 86 E N 0.355 120.606 120.200 0.084 0.000 2.153 86 E HA 0.130 4.480 4.350 0.001 0.000 0.194 86 E C 1.369 177.977 176.600 0.013 0.000 0.988 86 E CA 1.210 57.631 56.400 0.035 0.000 0.811 86 E CB -0.704 28.994 29.700 -0.004 0.000 0.746 86 E HN 0.322 nan 8.360 nan 0.000 0.466 87 G N -0.338 108.417 108.800 -0.075 0.000 2.681 87 G HA2 -0.112 3.848 3.960 0.001 0.000 0.220 87 G HA3 -0.112 3.848 3.960 0.001 0.000 0.220 87 G C -0.405 174.426 174.900 -0.116 0.000 1.353 87 G CA -0.371 44.596 45.100 -0.221 0.000 0.872 87 G HN 0.351 nan 8.290 nan 0.000 0.557 88 F N -2.321 117.556 119.950 -0.121 0.000 2.711 88 F HA 0.909 5.436 4.527 0.001 0.000 0.313 88 F C 0.092 175.920 175.800 0.047 0.000 1.141 88 F CA -0.305 57.675 58.000 -0.033 0.000 0.941 88 F CB 1.359 40.356 39.000 -0.005 0.000 1.349 88 F HN 1.275 nan 8.300 nan 0.000 0.464 89 T N -1.339 113.411 114.554 0.326 0.000 2.930 89 T HA 0.751 5.101 4.350 0.001 0.000 0.290 89 T C -1.389 173.543 174.700 0.387 0.000 1.052 89 T CA -0.622 61.551 62.100 0.122 0.000 1.017 89 T CB 2.231 71.109 68.868 0.015 0.000 1.137 89 T HN 1.243 nan 8.240 nan 0.000 0.511 90 W N 0.757 122.085 121.300 0.047 0.000 3.083 90 W HA 0.750 5.410 4.660 0.001 0.000 0.333 90 W C -1.493 174.951 176.519 -0.126 0.000 1.217 90 W CA -1.059 56.295 57.345 0.015 0.000 1.170 90 W CB 1.221 30.749 29.460 0.113 0.000 1.437 90 W HN 1.042 nan 8.180 nan 0.000 0.557 91 E N 2.022 122.416 120.200 0.323 0.000 2.343 91 E HA 0.725 5.075 4.350 0.001 0.000 0.278 91 E C -1.726 175.023 176.600 0.248 0.000 0.910 91 E CA -1.111 55.430 56.400 0.236 0.000 0.757 91 E CB 3.427 33.232 29.700 0.175 0.000 1.218 91 E HN 0.569 nan 8.360 nan 0.000 0.435 92 R N 1.347 122.010 120.500 0.272 0.000 2.604 92 R HA 0.402 4.743 4.340 0.001 0.000 0.270 92 R C -1.613 174.794 176.300 0.179 0.000 1.052 92 R CA -0.407 55.808 56.100 0.192 0.000 0.902 92 R CB 2.673 33.094 30.300 0.202 0.000 1.233 92 R HN 0.667 nan 8.270 nan 0.000 0.455 93 T N 2.267 116.915 114.554 0.156 0.000 2.812 93 T HA 0.333 4.683 4.350 0.001 0.000 0.282 93 T C -0.841 173.997 174.700 0.230 0.000 0.990 93 T CA -0.363 61.848 62.100 0.184 0.000 0.960 93 T CB 1.689 70.633 68.868 0.126 0.000 0.948 93 T HN 0.430 nan 8.240 nan 0.000 0.438 94 T N 3.453 118.136 114.554 0.216 0.000 2.749 94 T HA 0.510 4.860 4.350 0.001 0.000 0.287 94 T C 0.411 175.189 174.700 0.130 0.000 0.970 94 T CA -0.699 61.474 62.100 0.122 0.000 0.980 94 T CB 0.671 69.574 68.868 0.058 0.000 0.924 94 T HN 0.705 nan 8.240 nan 0.000 0.456 95 T N 1.724 116.291 114.554 0.021 0.000 2.758 95 T HA 0.568 4.919 4.350 0.001 0.000 0.285 95 T C -0.626 173.939 174.700 -0.225 0.000 0.981 95 T CA -0.716 61.296 62.100 -0.145 0.000 0.965 95 T CB 0.212 69.049 68.868 -0.052 0.000 0.927 95 T HN 0.409 nan 8.240 nan 0.000 0.448 96 Y N 1.806 121.935 120.300 -0.285 0.000 2.320 96 Y HA 0.256 4.806 4.550 0.001 0.000 0.324 96 Y C 1.917 177.723 175.900 -0.156 0.000 1.190 96 Y CA -0.879 57.146 58.100 -0.125 0.000 1.215 96 Y CB 1.472 39.900 38.460 -0.054 0.000 1.221 96 Y HN 0.852 nan 8.280 nan 0.000 0.486 97 E N -0.060 120.184 120.200 0.073 0.000 2.338 97 E HA -0.201 4.150 4.350 0.001 0.000 0.197 97 E C 0.374 176.986 176.600 0.020 0.000 1.007 97 E CA 1.501 57.917 56.400 0.026 0.000 0.849 97 E CB -0.085 29.641 29.700 0.043 0.000 0.774 97 E HN 0.757 nan 8.360 nan 0.000 0.506 98 D N -0.423 120.006 120.400 0.048 0.000 2.342 98 D HA 0.114 4.754 4.640 0.001 0.000 0.221 98 D C 1.256 177.532 176.300 -0.040 0.000 1.101 98 D CA 0.424 54.436 54.000 0.019 0.000 0.837 98 D CB 0.575 41.405 40.800 0.049 0.000 0.938 98 D HN 0.352 nan 8.370 nan 0.000 0.508 99 G N -0.805 107.921 108.800 -0.124 0.000 2.201 99 G HA2 -0.136 3.824 3.960 0.001 0.000 0.212 99 G HA3 -0.136 3.824 3.960 0.001 0.000 0.212 99 G C 0.663 175.324 174.900 -0.398 0.000 0.994 99 G CA -0.156 44.817 45.100 -0.211 0.000 0.644 99 G HN 0.743 nan 8.290 nan 0.000 0.508 100 G N -0.298 108.198 108.800 -0.507 0.000 2.527 100 G HA2 0.548 4.508 3.960 0.001 0.000 0.248 100 G HA3 0.548 4.508 3.960 0.001 0.000 0.248 100 G C -0.645 173.736 174.900 -0.866 0.000 1.231 100 G CA -0.239 44.221 45.100 -1.067 0.000 0.838 100 G HN 0.406 nan 8.290 nan 0.000 0.570 101 F N 0.393 119.983 119.950 -0.599 0.000 2.569 101 F HA 0.421 4.949 4.527 0.001 0.000 0.312 101 F C -0.286 175.549 175.800 0.059 0.000 1.109 101 F CA -0.986 56.951 58.000 -0.105 0.000 0.919 101 F CB 2.433 41.393 39.000 -0.067 0.000 1.211 101 F HN 0.189 nan 8.300 nan 0.000 0.446 102 L N 3.491 124.989 121.223 0.458 0.000 2.372 102 L HA 0.577 4.917 4.340 0.001 0.000 0.274 102 L C -0.991 176.072 176.870 0.323 0.000 0.988 102 L CA 0.034 55.143 54.840 0.448 0.000 0.833 102 L CB 1.369 43.769 42.059 0.569 0.000 1.236 102 L HN 0.613 nan 8.230 nan 0.000 0.410 103 T N 4.046 118.750 114.554 0.249 0.000 2.823 103 T HA 0.841 5.191 4.350 0.001 0.000 0.279 103 T C -0.282 174.523 174.700 0.176 0.000 0.998 103 T CA -0.413 61.801 62.100 0.191 0.000 0.994 103 T CB 1.769 70.713 68.868 0.126 0.000 0.960 103 T HN 0.753 nan 8.240 nan 0.000 0.448 104 A N 2.475 125.409 122.820 0.191 0.000 2.475 104 A HA 0.710 5.030 4.320 0.001 0.000 0.301 104 A C -1.282 176.318 177.584 0.027 0.000 1.059 104 A CA -0.731 51.382 52.037 0.127 0.000 0.710 104 A CB 1.380 20.512 19.000 0.220 0.000 1.288 104 A HN 0.898 nan 8.150 nan 0.000 0.408 105 H N 1.883 120.826 119.070 -0.211 0.000 2.538 105 H HA 0.570 5.126 4.556 0.001 0.000 0.353 105 H C -1.502 173.481 175.328 -0.574 0.000 1.109 105 H CA -0.240 55.604 56.048 -0.340 0.000 1.192 105 H CB 1.801 31.456 29.762 -0.179 0.000 1.555 105 H HN 0.704 nan 8.280 nan 0.000 0.518 106 Q N 3.612 122.501 119.800 -1.519 0.000 2.372 106 Q HA 0.201 4.541 4.340 0.001 0.000 0.273 106 Q C -1.671 173.736 176.000 -0.989 0.000 1.078 106 Q CA -0.714 54.333 55.803 -1.261 0.000 0.806 106 Q CB 2.404 29.999 28.738 -1.905 0.000 1.332 106 Q HN 0.797 nan 8.270 nan 0.000 0.435 107 D N 1.862 121.963 120.400 -0.499 0.000 2.308 107 D HA 0.396 5.037 4.640 0.001 0.000 0.242 107 D C -1.238 174.938 176.300 -0.206 0.000 1.059 107 D CA -0.131 53.702 54.000 -0.279 0.000 0.830 107 D CB 1.587 42.334 40.800 -0.087 0.000 1.161 107 D HN 0.377 nan 8.370 nan 0.000 0.494 108 T N 2.295 116.671 114.554 -0.297 0.000 2.786 108 T HA 0.433 4.783 4.350 0.001 0.000 0.283 108 T C -0.463 174.158 174.700 -0.133 0.000 0.992 108 T CA -0.426 61.521 62.100 -0.255 0.000 0.954 108 T CB 1.308 69.676 68.868 -0.833 0.000 0.934 108 T HN 0.174 nan 8.240 nan 0.000 0.440 109 S N 2.151 117.889 115.700 0.064 0.000 2.634 109 S HA 0.730 5.201 4.470 0.001 0.000 0.296 109 S C -1.266 173.432 174.600 0.162 0.000 1.104 109 S CA -0.770 57.497 58.200 0.112 0.000 0.920 109 S CB 1.689 64.923 63.200 0.056 0.000 1.111 109 S HN 0.596 nan 8.310 nan 0.000 0.493 110 L N 2.243 123.560 121.223 0.157 0.000 2.305 110 L HA 0.665 5.006 4.340 0.001 0.000 0.284 110 L C -1.315 175.563 176.870 0.013 0.000 1.013 110 L CA -0.134 54.725 54.840 0.031 0.000 0.819 110 L CB 1.258 43.295 42.059 -0.036 0.000 1.227 110 L HN 0.560 nan 8.230 nan 0.000 0.417 111 D N 4.275 124.665 120.400 -0.018 0.000 2.438 111 D HA 0.575 5.216 4.640 0.001 0.000 0.257 111 D C 0.701 176.986 176.300 -0.026 0.000 1.148 111 D CA 0.851 54.843 54.000 -0.013 0.000 0.902 111 D CB 0.773 41.566 40.800 -0.011 0.000 1.062 111 D HN 0.900 nan 8.370 nan 0.000 0.518 112 G N 4.294 113.079 108.800 -0.024 0.000 2.687 112 G HA2 -0.279 3.681 3.960 0.001 0.000 0.303 112 G HA3 -0.279 3.681 3.960 0.001 0.000 0.303 112 G C 0.062 174.934 174.900 -0.047 0.000 1.209 112 G CA 0.637 45.720 45.100 -0.028 0.000 0.968 112 G HN 0.699 nan 8.290 nan 0.000 0.549 116 V N 2.140 122.003 119.914 -0.084 0.000 2.409 116 V HA 0.525 4.646 4.120 0.001 0.000 0.291 116 V C -1.124 175.033 176.094 0.105 0.000 1.020 116 V CA -0.632 61.625 62.300 -0.071 0.000 0.848 116 V CB 1.529 33.346 31.823 -0.010 0.000 0.990 116 V HN 0.374 nan 8.190 nan 0.000 0.430 117 Y N 3.011 123.318 120.300 0.012 0.000 2.341 117 Y HA 0.630 5.180 4.550 0.001 0.000 0.337 117 Y C 0.298 176.180 175.900 -0.030 0.000 1.014 117 Y CA -1.966 56.127 58.100 -0.011 0.000 1.111 117 Y CB 1.554 40.037 38.460 0.038 0.000 1.194 117 Y HN 0.503 nan 8.280 nan 0.000 0.462 118 K N 3.058 123.509 120.400 0.085 0.000 2.413 118 K HA 0.714 5.034 4.320 0.001 0.000 0.257 118 K C -1.454 175.112 176.600 -0.057 0.000 0.946 118 K CA -0.779 55.521 56.287 0.021 0.000 0.823 118 K CB 2.381 34.888 32.500 0.011 0.000 1.109 118 K HN 0.348 nan 8.250 nan 0.000 0.427 119 V N 2.476 122.369 119.914 -0.035 0.000 2.604 119 V HA 0.420 4.541 4.120 0.001 0.000 0.305 119 V C -0.555 175.520 176.094 -0.032 0.000 1.043 119 V CA -1.055 61.191 62.300 -0.091 0.000 0.888 119 V CB 1.758 33.553 31.823 -0.047 0.000 0.995 119 V HN 0.656 nan 8.190 nan 0.000 0.429 120 K N 4.524 124.903 120.400 -0.035 0.000 2.292 120 K HA 0.774 5.094 4.320 0.001 0.000 0.257 120 K C -1.388 175.225 176.600 0.023 0.000 0.940 120 K CA -0.554 55.739 56.287 0.009 0.000 0.811 120 K CB 2.568 35.083 32.500 0.026 0.000 1.120 120 K HN 0.541 nan 8.250 nan 0.000 0.428 121 I N 3.752 124.348 120.570 0.044 0.000 2.545 121 I HA 0.385 4.555 4.170 0.001 0.000 0.292 121 I C -1.015 175.150 176.117 0.080 0.000 1.040 121 I CA -0.836 60.509 61.300 0.076 0.000 1.068 121 I CB 1.725 39.778 38.000 0.087 0.000 1.251 121 I HN 0.343 nan 8.210 nan 0.000 0.424 122 L N 5.515 126.801 121.223 0.105 0.000 2.406 122 L HA 0.623 4.964 4.340 0.001 0.000 0.270 122 L C -0.102 176.867 176.870 0.165 0.000 0.982 122 L CA -0.443 54.461 54.840 0.105 0.000 0.843 122 L CB 1.860 43.960 42.059 0.069 0.000 1.225 122 L HN 0.684 nan 8.230 nan 0.000 0.412 123 G N 1.997 110.921 108.800 0.206 0.000 2.416 123 G HA2 0.690 4.650 3.960 0.001 0.000 0.329 123 G HA3 0.690 4.650 3.960 0.001 0.000 0.329 123 G C -1.097 173.992 174.900 0.315 0.000 1.173 123 G CA -0.385 44.928 45.100 0.356 0.000 0.929 123 G HN 0.696 nan 8.290 nan 0.000 0.475 124 N N -0.459 118.400 118.700 0.265 0.000 2.825 124 N HA 0.304 5.045 4.740 0.001 0.000 0.253 124 N C 0.136 175.652 175.510 0.011 0.000 1.426 124 N CA -0.937 52.208 53.050 0.158 0.000 0.851 124 N CB 0.940 39.483 38.487 0.094 0.000 1.470 124 N HN 0.335 nan 8.380 nan 0.000 0.517 125 N N -1.824 116.909 118.700 0.055 0.000 2.753 125 N HA -0.182 4.558 4.740 0.001 0.000 0.251 125 N C -1.209 174.248 175.510 -0.089 0.000 1.097 125 N CA 0.720 53.777 53.050 0.012 0.000 0.786 125 N CB -1.166 37.375 38.487 0.091 0.000 1.137 125 N HN 0.483 nan 8.380 nan 0.000 0.566 126 F N 1.832 121.793 119.950 0.017 0.000 2.543 126 F HA 0.197 4.723 4.527 -0.000 0.000 0.375 126 F C -1.288 174.495 175.800 -0.028 0.000 1.075 126 F CA -1.263 56.709 58.000 -0.046 0.000 1.225 126 F CB 0.083 39.027 39.000 -0.093 0.000 1.099 126 F HN -0.123 nan 8.300 nan 0.000 0.561 127 P HA 0.081 nan 4.420 nan 0.000 0.268 127 P C 0.082 177.425 177.300 0.071 0.000 1.204 127 P CA 0.016 63.161 63.100 0.075 0.000 0.768 127 P CB 0.992 32.722 31.700 0.050 0.000 0.842 128 A N 3.634 126.485 122.820 0.051 0.000 2.024 128 A HA -0.187 4.133 4.320 0.001 0.000 0.220 128 A C 1.506 179.102 177.584 0.020 0.000 1.164 128 A CA 1.848 53.906 52.037 0.035 0.000 0.643 128 A CB -0.839 18.178 19.000 0.028 0.000 0.806 128 A HN 0.647 nan 8.150 nan 0.000 0.451 129 D N -0.622 119.790 120.400 0.020 0.000 2.350 129 D HA 0.144 4.785 4.640 0.001 0.000 0.213 129 D C 0.988 177.293 176.300 0.007 0.000 1.031 129 D CA 0.603 54.610 54.000 0.011 0.000 0.861 129 D CB -0.664 40.143 40.800 0.011 0.000 0.926 129 D HN 0.279 nan 8.370 nan 0.000 0.520 130 G N 1.795 110.605 108.800 0.016 0.000 2.599 130 G HA2 0.266 4.227 3.960 0.001 0.000 0.264 130 G HA3 0.266 4.227 3.960 0.001 0.000 0.264 130 G C -1.349 173.541 174.900 -0.016 0.000 1.200 130 G CA -0.964 44.144 45.100 0.013 0.000 0.896 130 G HN -0.107 nan 8.290 nan 0.000 0.536 131 P HA -0.093 nan 4.420 nan 0.000 0.220 131 P C 1.904 179.143 177.300 -0.101 0.000 1.148 131 P CA 0.556 63.619 63.100 -0.062 0.000 0.803 131 P CB 0.155 31.814 31.700 -0.069 0.000 0.782 132 V N 0.041 119.880 119.914 -0.126 0.000 2.244 132 V HA -0.194 3.926 4.120 0.001 0.000 0.244 132 V C 2.640 178.613 176.094 -0.203 0.000 1.042 132 V CA 1.785 63.942 62.300 -0.238 0.000 1.006 132 V CB -1.060 30.497 31.823 -0.443 0.000 0.641 132 V HN 0.023 nan 8.190 nan 0.000 0.446 133 M N -0.620 118.900 119.600 -0.133 0.000 2.319 133 M HA -0.023 4.458 4.480 0.001 0.000 0.265 133 M C 1.972 178.236 176.300 -0.060 0.000 1.068 133 M CA 1.194 56.441 55.300 -0.089 0.000 1.118 133 M CB -1.007 31.578 32.600 -0.026 0.000 1.395 133 M HN 0.340 nan 8.290 nan 0.000 0.435 134 Q N -0.176 119.592 119.800 -0.053 0.000 2.451 134 Q HA 0.032 4.372 4.340 0.001 0.000 0.206 134 Q C 0.207 176.179 176.000 -0.047 0.000 0.947 134 Q CA 0.046 55.825 55.803 -0.040 0.000 0.937 134 Q CB -0.369 28.350 28.738 -0.031 0.000 1.025 134 Q HN 0.460 nan 8.270 nan 0.000 0.511 135 N N 1.223 119.883 118.700 -0.067 0.000 2.740 135 N HA -0.171 4.570 4.740 0.001 0.000 0.248 135 N C -0.741 174.736 175.510 -0.054 0.000 1.062 135 N CA 0.656 53.668 53.050 -0.062 0.000 0.704 135 N CB -0.826 37.640 38.487 -0.036 0.000 0.968 135 N HN 0.294 nan 8.380 nan 0.000 0.547 136 K N -0.871 119.489 120.400 -0.068 0.000 2.618 136 K HA 0.383 4.703 4.320 0.001 0.000 0.207 136 K C 0.145 176.691 176.600 -0.089 0.000 1.058 136 K CA 0.061 56.309 56.287 -0.064 0.000 1.086 136 K CB 0.730 33.198 32.500 -0.053 0.000 0.827 136 K HN 0.345 nan 8.250 nan 0.000 0.481 137 A N 0.255 123.006 122.820 -0.115 0.000 2.340 137 A HA 0.513 4.834 4.320 0.001 0.000 0.268 137 A C 0.925 178.420 177.584 -0.149 0.000 1.100 137 A CA -0.242 51.695 52.037 -0.167 0.000 0.803 137 A CB 0.607 19.466 19.000 -0.235 0.000 1.043 137 A HN 0.374 nan 8.150 nan 0.000 0.488 138 G N 0.447 109.144 108.800 -0.170 0.000 3.690 138 G HA2 0.571 4.531 3.960 0.001 0.000 0.283 138 G HA3 0.571 4.531 3.960 0.001 0.000 0.283 138 G C 0.679 175.503 174.900 -0.127 0.000 1.057 138 G CA 0.640 45.667 45.100 -0.122 0.000 0.821 138 G HN 2.124 nan 8.290 nan 0.000 0.526 139 G N -0.944 107.721 108.800 -0.225 0.000 2.655 139 G HA2 -0.124 3.837 3.960 0.001 0.000 0.680 139 G HA3 -0.124 3.837 3.960 0.001 0.000 0.680 139 G C -0.663 174.060 174.900 -0.295 0.000 1.302 139 G CA -0.888 44.080 45.100 -0.220 0.000 0.872 139 G HN 0.329 nan 8.290 nan 0.000 0.540 140 W N 0.766 122.102 121.300 0.059 0.000 2.438 140 W HA 0.602 5.262 4.660 0.000 0.000 0.324 140 W C 0.777 177.340 176.519 0.072 0.000 1.119 140 W CA -0.696 56.688 57.345 0.065 0.000 1.221 140 W CB 0.982 30.465 29.460 0.039 0.000 1.253 140 W HN 0.500 nan 8.180 nan 0.000 0.555 141 E N 2.478 122.888 120.200 0.350 0.000 2.408 141 E HA 0.094 4.444 4.350 0.001 0.000 0.259 141 E C -1.932 174.785 176.600 0.194 0.000 1.110 141 E CA -1.433 55.105 56.400 0.231 0.000 0.929 141 E CB -0.342 29.461 29.700 0.172 0.000 0.971 141 E HN 0.015 nan 8.360 nan 0.000 0.438 142 P HA 0.099 nan 4.420 nan 0.000 0.268 142 P C -0.301 177.032 177.300 0.055 0.000 1.208 142 P CA 0.151 63.301 63.100 0.084 0.000 0.777 142 P CB 0.542 32.278 31.700 0.061 0.000 0.875 143 G N -0.350 108.471 108.800 0.036 0.000 2.680 143 G HA2 0.593 4.554 3.960 0.001 0.000 0.290 143 G HA3 0.593 4.554 3.960 0.001 0.000 0.290 143 G C -1.372 173.545 174.900 0.027 0.000 1.355 143 G CA -0.681 44.424 45.100 0.009 0.000 0.903 143 G HN 0.711 nan 8.290 nan 0.000 0.474 144 C N -0.477 118.833 119.300 0.016 0.000 2.396 144 C HA 0.840 5.301 4.460 0.001 0.000 0.321 144 C C -0.389 174.632 174.990 0.052 0.000 1.233 144 C CA -1.120 57.927 59.018 0.047 0.000 1.440 144 C CB 0.777 28.537 27.740 0.034 0.000 2.110 144 C HN 0.860 nan 8.230 nan 0.000 0.473 145 E N 2.741 122.983 120.200 0.071 0.000 2.179 145 E HA 0.698 5.048 4.350 0.001 0.000 0.275 145 E C -0.621 175.953 176.600 -0.044 0.000 0.945 145 E CA -0.697 55.700 56.400 -0.004 0.000 0.792 145 E CB 1.310 30.996 29.700 -0.024 0.000 1.125 145 E HN 0.851 nan 8.360 nan 0.000 0.397 146 I N 1.435 121.933 120.570 -0.120 0.000 2.392 146 I HA 0.485 4.656 4.170 0.001 0.000 0.295 146 I C -1.290 174.541 176.117 -0.477 0.000 0.985 146 I CA -0.902 60.161 61.300 -0.394 0.000 1.221 146 I CB 0.903 38.760 38.000 -0.239 0.000 1.366 146 I HN 0.307 nan 8.210 nan 0.000 0.467 147 L N 7.238 127.975 121.223 -0.811 0.000 2.408 147 L HA 0.682 5.023 4.340 0.001 0.000 0.268 147 L C -0.947 175.589 176.870 -0.557 0.000 0.986 147 L CA -0.417 54.022 54.840 -0.668 0.000 0.820 147 L CB 1.990 43.623 42.059 -0.709 0.000 1.303 147 L HN 0.749 nan 8.230 nan 0.000 0.411 148 Y N -0.987 119.098 120.300 -0.359 0.000 2.641 148 Y HA 0.473 5.024 4.550 0.001 0.000 0.333 148 Y C -0.828 175.005 175.900 -0.111 0.000 1.174 148 Y CA -1.233 56.764 58.100 -0.171 0.000 1.057 148 Y CB 0.996 39.462 38.460 0.010 0.000 1.322 148 Y HN 0.589 nan 8.280 nan 0.000 0.457 149 E N 1.586 121.834 120.200 0.079 0.000 2.360 149 E HA 0.488 4.839 4.350 0.001 0.000 0.269 149 E C -1.458 175.187 176.600 0.075 0.000 1.022 149 E CA -0.362 56.031 56.400 -0.010 0.000 0.887 149 E CB 1.042 30.745 29.700 0.005 0.000 0.990 149 E HN 0.587 nan 8.360 nan 0.000 0.426 150 V N 4.902 124.807 119.914 -0.015 0.000 2.524 150 V HA 0.087 4.208 4.120 0.001 0.000 0.297 150 V C -0.801 175.295 176.094 0.004 0.000 1.035 150 V CA -0.843 61.474 62.300 0.029 0.000 0.867 150 V CB 1.721 33.552 31.823 0.013 0.000 1.004 150 V HN 0.887 nan 8.190 nan 0.000 0.426 151 D N 4.183 124.597 120.400 0.023 0.000 2.686 151 D HA -0.199 4.441 4.640 0.001 0.000 0.235 151 D C 1.336 177.644 176.300 0.014 0.000 1.160 151 D CA 1.774 55.785 54.000 0.019 0.000 0.645 151 D CB -0.997 39.815 40.800 0.020 0.000 1.039 151 D HN 1.518 nan 8.370 nan 0.000 0.423 152 G N -2.380 106.425 108.800 0.009 0.000 2.179 152 G HA2 -0.224 3.737 3.960 0.001 0.000 0.260 152 G HA3 -0.224 3.737 3.960 0.001 0.000 0.260 152 G C 0.457 175.367 174.900 0.015 0.000 0.977 152 G CA 1.041 46.151 45.100 0.016 0.000 0.641 152 G HN 1.250 nan 8.290 nan 0.000 0.533 153 V N -2.742 117.155 119.914 -0.027 0.000 3.158 153 V HA 0.926 5.047 4.120 0.001 0.000 0.315 153 V C 0.019 175.964 176.094 -0.247 0.000 1.148 153 V CA -1.486 60.772 62.300 -0.070 0.000 1.042 153 V CB 2.041 33.876 31.823 0.019 0.000 1.101 153 V HN 0.751 nan 8.190 nan 0.000 0.448 154 L N 2.289 123.264 121.223 -0.414 0.000 2.287 154 L HA 0.740 5.080 4.340 0.001 0.000 0.287 154 L C -0.148 176.610 176.870 -0.186 0.000 1.022 154 L CA -0.036 54.530 54.840 -0.457 0.000 0.814 154 L CB 0.811 42.339 42.059 -0.885 0.000 1.217 154 L HN 1.143 nan 8.230 nan 0.000 0.420 155 C N 4.116 123.233 119.300 -0.306 0.000 2.366 155 C HA 0.956 5.417 4.460 0.001 0.000 0.345 155 C C 0.417 175.198 174.990 -0.348 0.000 1.209 155 C CA 0.055 58.863 59.018 -0.351 0.000 2.050 155 C CB 0.177 27.593 27.740 -0.539 0.000 2.359 155 C HN 1.012 nan 8.230 nan 0.000 0.527 156 G N 4.674 113.350 108.800 -0.207 0.000 2.617 156 G HA2 0.633 4.593 3.960 0.001 0.000 0.306 156 G HA3 0.633 4.593 3.960 0.001 0.000 0.306 156 G C -1.688 173.107 174.900 -0.175 0.000 1.360 156 G CA -0.124 44.905 45.100 -0.118 0.000 0.983 156 G HN 0.794 nan 8.290 nan 0.000 0.496 157 Q N 0.145 119.851 119.800 -0.156 0.000 2.305 157 Q HA 0.659 5.000 4.340 0.001 0.000 0.271 157 Q C -0.798 175.124 176.000 -0.131 0.000 1.046 157 Q CA -0.725 54.986 55.803 -0.153 0.000 0.798 157 Q CB 2.412 31.107 28.738 -0.072 0.000 1.286 157 Q HN 0.900 nan 8.270 nan 0.000 0.435 158 S N 1.689 117.283 115.700 -0.177 0.000 2.550 158 S HA 0.696 5.166 4.470 0.001 0.000 0.270 158 S C -1.136 173.363 174.600 -0.167 0.000 1.145 158 S CA -0.795 57.318 58.200 -0.145 0.000 0.852 158 S CB 1.150 64.252 63.200 -0.164 0.000 1.119 158 S HN 0.455 nan 8.310 nan 0.000 0.465 159 L N 2.224 123.377 121.223 -0.117 0.000 2.317 159 L HA 0.648 4.988 4.340 0.001 0.000 0.281 159 L C -0.228 176.579 176.870 -0.104 0.000 1.024 159 L CA -0.564 54.211 54.840 -0.109 0.000 0.810 159 L CB 1.651 43.673 42.059 -0.061 0.000 1.240 159 L HN 0.622 nan 8.230 nan 0.000 0.427 160 M N 2.163 121.697 119.600 -0.109 0.000 2.644 160 M HA 0.733 5.213 4.480 0.001 0.000 0.304 160 M C -0.794 175.610 176.300 0.173 0.000 1.215 160 M CA -0.641 54.633 55.300 -0.042 0.000 0.871 160 M CB 2.613 35.017 32.600 -0.327 0.000 1.740 160 M HN 0.626 nan 8.290 nan 0.000 0.464 161 A N 2.247 125.274 122.820 0.345 0.000 2.353 161 A HA 0.714 5.034 4.320 0.001 0.000 0.299 161 A C -1.607 176.250 177.584 0.455 0.000 1.089 161 A CA -0.585 51.664 52.037 0.352 0.000 0.736 161 A CB 1.059 20.146 19.000 0.146 0.000 1.195 161 A HN 0.712 nan 8.150 nan 0.000 0.447 162 L N 2.216 123.578 121.223 0.232 0.000 2.292 162 L HA 0.428 4.769 4.340 0.001 0.000 0.284 162 L C 0.137 176.950 176.870 -0.095 0.000 1.065 162 L CA 0.005 54.701 54.840 -0.239 0.000 0.806 162 L CB 0.709 42.476 42.059 -0.487 0.000 1.175 162 L HN 0.637 nan 8.230 nan 0.000 0.431 163 K N 4.564 124.860 120.400 -0.172 0.000 2.368 163 K HA 0.345 4.665 4.320 0.001 0.000 0.282 163 K C -0.730 175.732 176.600 -0.229 0.000 1.035 163 K CA -0.326 55.817 56.287 -0.240 0.000 0.973 163 K CB 0.416 32.815 32.500 -0.169 0.000 0.957 163 K HN 0.588 nan 8.250 nan 0.000 0.474 164 C N 3.550 122.706 119.300 -0.240 0.000 2.719 164 C HA 0.462 4.923 4.460 0.001 0.000 0.327 164 C C -2.278 172.631 174.990 -0.135 0.000 1.238 164 C CA -1.929 56.996 59.018 -0.155 0.000 1.727 164 C CB 1.140 28.813 27.740 -0.111 0.000 2.256 164 C HN 0.643 nan 8.230 nan 0.000 0.489 165 P HA 0.246 nan 4.420 nan 0.000 0.264 165 P C 0.546 177.807 177.300 -0.065 0.000 1.183 165 P CA 1.689 64.747 63.100 -0.070 0.000 0.763 165 P CB 0.112 31.782 31.700 -0.051 0.000 0.807 166 G N 2.479 111.245 108.800 -0.057 0.000 2.182 166 G HA2 -0.029 3.931 3.960 0.001 0.000 0.248 166 G HA3 -0.029 3.931 3.960 0.001 0.000 0.248 166 G C 0.787 175.656 174.900 -0.051 0.000 1.042 166 G CA 0.373 45.447 45.100 -0.043 0.000 0.775 166 G HN 1.039 nan 8.290 nan 0.000 0.501 167 G N -1.425 107.327 108.800 -0.080 0.000 2.203 167 G HA2 -0.293 3.667 3.960 0.001 0.000 0.263 167 G HA3 -0.293 3.667 3.960 0.001 0.000 0.263 167 G C 0.558 175.377 174.900 -0.135 0.000 1.012 167 G CA 1.330 46.372 45.100 -0.097 0.000 0.749 167 G HN 1.051 nan 8.290 nan 0.000 0.512 168 R N -1.058 119.344 120.500 -0.164 0.000 2.553 168 R HA 0.714 5.055 4.340 0.001 0.000 0.263 168 R C -0.292 175.821 176.300 -0.312 0.000 1.066 168 R CA -0.604 55.424 56.100 -0.120 0.000 1.135 168 R CB 0.661 30.933 30.300 -0.048 0.000 1.148 168 R HN 0.481 nan 8.270 nan 0.000 0.558 169 H N -0.512 118.564 119.070 0.010 0.000 2.768 169 H HA 0.386 4.942 4.556 0.001 0.000 0.371 169 H C -1.420 173.928 175.328 0.032 0.000 1.151 169 H CA -0.766 55.292 56.048 0.018 0.000 1.165 169 H CB 1.841 31.623 29.762 0.032 0.000 1.722 169 H HN 0.168 nan 8.280 nan 0.000 0.543 170 L N 3.244 124.566 121.223 0.166 0.000 2.319 170 L HA 0.389 4.730 4.340 0.001 0.000 0.281 170 L C -0.649 176.341 176.870 0.200 0.000 1.005 170 L CA -0.571 54.364 54.840 0.159 0.000 0.828 170 L CB 0.601 42.748 42.059 0.147 0.000 1.227 170 L HN 0.824 nan 8.230 nan 0.000 0.415 171 N N 3.981 122.771 118.700 0.151 0.000 2.476 171 N HA 0.730 5.470 4.740 0.001 0.000 0.275 171 N C -0.742 174.789 175.510 0.036 0.000 1.190 171 N CA -0.372 52.744 53.050 0.110 0.000 0.977 171 N CB 1.556 40.077 38.487 0.056 0.000 1.200 171 N HN 0.720 nan 8.380 nan 0.000 0.515 172 C N -1.873 117.389 119.300 -0.063 0.000 3.288 172 C HA 0.747 5.207 4.460 0.001 0.000 0.318 172 C C -0.872 173.994 174.990 -0.207 0.000 1.356 172 C CA -1.213 57.654 59.018 -0.252 0.000 1.359 172 C CB 1.040 28.351 27.740 -0.714 0.000 1.688 172 C HN 1.026 nan 8.230 nan 0.000 0.467 173 R N 1.067 121.448 120.500 -0.199 0.000 2.534 173 R HA 0.778 5.119 4.340 0.001 0.000 0.301 173 R C -1.780 174.395 176.300 -0.207 0.000 0.961 173 R CA -0.592 55.389 56.100 -0.199 0.000 0.871 173 R CB 1.085 31.289 30.300 -0.160 0.000 1.170 173 R HN 0.762 nan 8.270 nan 0.000 0.446 174 L N 4.782 125.840 121.223 -0.275 0.000 2.272 174 L HA 0.344 4.684 4.340 0.001 0.000 0.289 174 L C -0.718 175.979 176.870 -0.287 0.000 1.032 174 L CA -0.365 54.348 54.840 -0.212 0.000 0.810 174 L CB 1.270 43.176 42.059 -0.254 0.000 1.205 174 L HN 0.612 nan 8.230 nan 0.000 0.422 175 H N 1.021 120.041 119.070 -0.083 0.000 2.623 175 H HA 0.596 5.153 4.556 0.001 0.000 0.299 175 H C -0.490 174.770 175.328 -0.112 0.000 1.052 175 H CA -0.408 55.594 56.048 -0.075 0.000 1.231 175 H CB 0.796 30.542 29.762 -0.026 0.000 1.389 175 H HN 0.500 nan 8.280 nan 0.000 0.469 176 T N 2.521 117.005 114.554 -0.118 0.000 2.863 176 T HA 0.485 4.836 4.350 0.001 0.000 0.285 176 T C 0.021 174.528 174.700 -0.322 0.000 1.009 176 T CA -0.836 61.095 62.100 -0.280 0.000 0.989 176 T CB 1.619 70.150 68.868 -0.562 0.000 1.004 176 T HN 0.438 nan 8.240 nan 0.000 0.455 177 T N 2.770 117.148 114.554 -0.293 0.000 2.812 177 T HA 0.488 4.838 4.350 0.001 0.000 0.282 177 T C -1.202 173.375 174.700 -0.204 0.000 0.990 177 T CA -0.514 61.459 62.100 -0.211 0.000 0.960 177 T CB 0.338 69.171 68.868 -0.057 0.000 0.948 177 T HN 0.416 nan 8.240 nan 0.000 0.438 178 Y N 2.222 122.593 120.300 0.119 0.000 2.328 178 Y HA 0.544 5.095 4.550 0.001 0.000 0.337 178 Y C 0.955 177.019 175.900 0.273 0.000 1.008 178 Y CA -1.013 57.253 58.100 0.276 0.000 1.129 178 Y CB 1.038 39.676 38.460 0.297 0.000 1.185 178 Y HN 0.296 nan 8.280 nan 0.000 0.476 179 R N 1.891 122.670 120.500 0.466 0.000 2.371 179 R HA 0.326 4.666 4.340 0.001 0.000 0.312 179 R C -0.411 176.072 176.300 0.306 0.000 0.980 179 R CA -0.610 55.697 56.100 0.344 0.000 0.867 179 R CB 1.758 32.194 30.300 0.226 0.000 1.163 179 R HN 0.642 nan 8.270 nan 0.000 0.492 180 S N 1.465 117.282 115.700 0.194 0.000 2.568 180 S HA 0.017 4.487 4.470 0.001 0.000 0.282 180 S C 0.934 175.545 174.600 0.019 0.000 1.338 180 S CA 0.025 58.182 58.200 -0.072 0.000 1.045 180 S CB 0.606 63.538 63.200 -0.447 0.000 0.873 180 S HN 0.556 nan 8.310 nan 0.000 0.516 181 K N 1.987 122.387 120.400 -0.000 0.000 2.444 181 K HA 0.128 4.448 4.320 0.001 0.000 0.193 181 K C 0.326 176.915 176.600 -0.018 0.000 1.024 181 K CA 0.300 56.591 56.287 0.006 0.000 1.077 181 K CB 0.168 32.673 32.500 0.009 0.000 0.833 181 K HN 0.451 nan 8.250 nan 0.000 0.517 182 K N 2.291 122.656 120.400 -0.059 0.000 2.218 182 K HA 0.150 4.471 4.320 0.001 0.000 0.276 182 K C -2.412 174.169 176.600 -0.032 0.000 1.022 182 K CA -1.817 54.436 56.287 -0.056 0.000 0.946 182 K CB 0.640 33.079 32.500 -0.102 0.000 1.000 182 K HN -0.095 nan 8.250 nan 0.000 0.468 183 P HA -0.043 nan 4.420 nan 0.000 0.269 183 P C -0.021 177.278 177.300 -0.002 0.000 1.209 183 P CA 0.140 63.239 63.100 -0.002 0.000 0.776 183 P CB 0.735 32.435 31.700 -0.000 0.000 0.876 184 A N 2.915 125.744 122.820 0.015 0.000 2.024 184 A HA -0.195 4.125 4.320 0.001 0.000 0.220 184 A C 2.177 179.769 177.584 0.013 0.000 1.164 184 A CA 2.106 54.158 52.037 0.025 0.000 0.643 184 A CB -1.523 17.497 19.000 0.034 0.000 0.806 184 A HN 0.663 nan 8.150 nan 0.000 0.451 185 S N -0.527 115.176 115.700 0.006 0.000 2.442 185 S HA 0.163 4.634 4.470 0.001 0.000 0.236 185 S C 1.564 176.161 174.600 -0.004 0.000 1.007 185 S CA 1.051 59.253 58.200 0.003 0.000 0.965 185 S CB -0.335 62.867 63.200 0.003 0.000 0.773 185 S HN 0.961 nan 8.310 nan 0.000 0.504 186 A N 0.332 123.145 122.820 -0.012 0.000 2.387 186 A HA 0.638 4.958 4.320 0.001 0.000 0.234 186 A C 0.367 177.929 177.584 -0.037 0.000 1.253 186 A CA -0.413 51.610 52.037 -0.023 0.000 0.894 186 A CB -0.046 18.938 19.000 -0.027 0.000 0.963 186 A HN 0.500 nan 8.150 nan 0.000 0.508 187 L N -0.186 121.020 121.223 -0.029 0.000 2.365 187 L HA 0.475 4.816 4.340 0.001 0.000 0.273 187 L C -0.359 176.505 176.870 -0.010 0.000 1.000 187 L CA -1.036 53.782 54.840 -0.036 0.000 0.819 187 L CB 2.115 44.159 42.059 -0.025 0.000 1.284 187 L HN -0.057 nan 8.230 nan 0.000 0.418 188 K N 3.717 124.103 120.400 -0.024 0.000 2.268 188 K HA 0.406 4.726 4.320 0.001 0.000 0.276 188 K C -0.603 175.997 176.600 -0.000 0.000 1.080 188 K CA -0.350 55.928 56.287 -0.015 0.000 0.910 188 K CB 0.517 32.996 32.500 -0.036 0.000 1.163 188 K HN 0.324 nan 8.250 nan 0.000 0.465 189 M N 6.414 126.024 119.600 0.017 0.000 2.219 189 M HA 0.216 4.696 4.480 0.001 0.000 0.353 189 M C -1.981 174.312 176.300 -0.013 0.000 1.304 189 M CA -2.626 52.674 55.300 0.000 0.000 1.115 189 M CB 0.067 32.662 32.600 -0.008 0.000 1.664 189 M HN 0.454 nan 8.290 nan 0.000 0.459 190 P HA 0.171 nan 4.420 nan 0.000 0.274 190 P C -0.232 177.122 177.300 0.090 0.000 1.231 190 P CA -0.245 62.846 63.100 -0.015 0.000 0.790 190 P CB 0.872 32.523 31.700 -0.082 0.000 0.951 191 E N 0.622 120.913 120.200 0.151 0.000 2.391 191 E HA 0.107 4.458 4.350 0.001 0.000 0.255 191 E C -0.058 176.755 176.600 0.354 0.000 1.187 191 E CA -0.600 55.947 56.400 0.244 0.000 0.941 191 E CB 0.094 29.958 29.700 0.274 0.000 1.010 191 E HN 0.411 nan 8.360 nan 0.000 0.458 192 F N 3.277 123.325 119.950 0.163 0.000 2.604 192 F HA -0.102 4.426 4.527 0.001 0.000 0.393 192 F C 0.853 176.717 175.800 0.108 0.000 1.043 192 F CA 0.896 58.937 58.000 0.068 0.000 1.227 192 F CB 0.157 39.116 39.000 -0.067 0.000 1.016 192 F HN 0.360 nan 8.300 nan 0.000 0.556 193 H N 3.880 122.600 119.070 -0.584 0.000 2.928 193 H HA 0.454 5.010 4.556 0.001 0.000 0.285 193 H C -1.899 172.903 175.328 -0.877 0.000 1.438 193 H CA -1.258 54.480 56.048 -0.517 0.000 1.176 193 H CB 0.728 30.309 29.762 -0.302 0.000 1.864 193 H HN 0.437 nan 8.280 nan 0.000 0.567 194 F N -0.043 119.825 119.950 -0.137 0.000 2.546 194 F HA 0.448 4.976 4.527 0.001 0.000 0.320 194 F C 0.019 175.729 175.800 -0.150 0.000 1.076 194 F CA -0.713 57.180 58.000 -0.178 0.000 0.928 194 F CB 2.331 41.297 39.000 -0.056 0.000 1.189 194 F HN 0.397 nan 8.300 nan 0.000 0.465 195 E N 1.810 122.010 120.200 0.000 0.000 2.185 195 E HA 0.230 4.581 4.350 0.001 0.000 0.261 195 E C -1.494 175.040 176.600 -0.110 0.000 0.879 195 E CA -0.889 55.439 56.400 -0.120 0.000 0.756 195 E CB 1.510 31.134 29.700 -0.128 0.000 1.152 195 E HN 0.429 nan 8.360 nan 0.000 0.416 196 D N 2.381 122.662 120.400 -0.198 0.000 2.308 196 D HA 0.214 4.855 4.640 0.001 0.000 0.251 196 D C -0.337 175.758 176.300 -0.342 0.000 1.127 196 D CA 0.241 54.143 54.000 -0.163 0.000 0.876 196 D CB 0.770 41.497 40.800 -0.121 0.000 1.176 196 D HN 0.379 nan 8.370 nan 0.000 0.446 197 H N 1.482 120.496 119.070 -0.093 0.000 2.637 197 H HA 0.434 4.991 4.556 0.001 0.000 0.363 197 H C -0.361 174.919 175.328 -0.080 0.000 1.131 197 H CA -0.611 55.369 56.048 -0.113 0.000 1.183 197 H CB 2.624 32.295 29.762 -0.151 0.000 1.637 197 H HN 0.225 nan 8.280 nan 0.000 0.531 198 R N 3.358 123.874 120.500 0.027 0.000 2.502 198 R HA 0.445 4.786 4.340 0.001 0.000 0.300 198 R C -1.380 174.919 176.300 -0.001 0.000 0.984 198 R CA -0.539 55.585 56.100 0.039 0.000 0.882 198 R CB 0.951 31.289 30.300 0.064 0.000 1.180 198 R HN 0.534 nan 8.270 nan 0.000 0.444 199 I N 3.415 124.022 120.570 0.062 0.000 2.378 199 I HA 0.344 4.514 4.170 0.001 0.000 0.291 199 I C -0.435 175.790 176.117 0.181 0.000 0.992 199 I CA -0.629 60.716 61.300 0.075 0.000 1.154 199 I CB 2.119 40.159 38.000 0.067 0.000 1.315 199 I HN 0.528 nan 8.210 nan 0.000 0.448 200 E N 5.093 125.417 120.200 0.208 0.000 2.234 200 E HA 0.599 4.949 4.350 0.001 0.000 0.266 200 E C -1.422 175.300 176.600 0.202 0.000 0.877 200 E CA -0.692 55.843 56.400 0.226 0.000 0.758 200 E CB 3.271 33.132 29.700 0.268 0.000 1.170 200 E HN 0.218 nan 8.360 nan 0.000 0.415 201 V N 2.826 122.841 119.914 0.169 0.000 2.680 201 V HA 0.401 4.521 4.120 0.001 0.000 0.309 201 V C -0.433 175.752 176.094 0.151 0.000 1.052 201 V CA -0.789 61.611 62.300 0.166 0.000 0.908 201 V CB 1.983 33.899 31.823 0.155 0.000 1.001 201 V HN 0.520 nan 8.190 nan 0.000 0.431 202 K N 3.026 123.525 120.400 0.165 0.000 2.323 202 K HA 0.449 4.769 4.320 0.001 0.000 0.259 202 K C -0.565 176.129 176.600 0.157 0.000 0.947 202 K CA -0.523 55.840 56.287 0.127 0.000 0.819 202 K CB 1.630 34.179 32.500 0.082 0.000 1.109 202 K HN 0.828 nan 8.250 nan 0.000 0.429 203 E N 4.022 124.288 120.200 0.110 0.000 2.089 203 E HA 0.089 4.439 4.350 0.001 0.000 0.284 203 E C 0.130 176.667 176.600 -0.105 0.000 1.023 203 E CA -0.378 55.998 56.400 -0.041 0.000 0.819 203 E CB 1.015 30.712 29.700 -0.005 0.000 1.076 203 E HN 0.455 nan 8.360 nan 0.000 0.396 204 V N 4.056 123.880 119.914 -0.151 0.000 2.500 204 V HA -0.025 4.096 4.120 0.001 0.000 0.243 204 V C 0.742 176.778 176.094 -0.097 0.000 1.039 204 V CA 0.901 63.149 62.300 -0.087 0.000 1.053 204 V CB 0.058 31.850 31.823 -0.052 0.000 0.695 204 V HN 0.679 nan 8.190 nan 0.000 0.463 205 Q N 0.518 120.242 119.800 -0.128 0.000 2.323 205 Q HA 0.271 4.611 4.340 0.001 0.000 0.271 205 Q C -0.454 175.436 176.000 -0.184 0.000 1.048 205 Q CA -0.656 55.096 55.803 -0.084 0.000 0.792 205 Q CB 1.631 30.407 28.738 0.065 0.000 1.280 205 Q HN 0.277 nan 8.270 nan 0.000 0.441 206 K N 2.123 122.453 120.400 -0.117 0.000 2.404 206 K HA -0.103 4.217 4.320 0.001 0.000 0.271 206 K C 0.603 177.153 176.600 -0.084 0.000 1.130 206 K CA 1.602 57.832 56.287 -0.095 0.000 1.181 206 K CB -0.438 32.038 32.500 -0.040 0.000 0.840 206 K HN 0.951 nan 8.250 nan 0.000 0.483 207 G N 3.748 112.514 108.800 -0.057 0.000 2.180 207 G HA2 -0.293 3.667 3.960 0.001 0.000 0.263 207 G HA3 -0.293 3.667 3.960 0.001 0.000 0.263 207 G C 0.609 175.539 174.900 0.049 0.000 0.989 207 G CA 0.856 46.008 45.100 0.087 0.000 0.692 207 G HN 0.710 nan 8.290 nan 0.000 0.526 208 K N -1.272 119.047 120.400 -0.136 0.000 2.567 208 K HA 0.153 4.474 4.320 0.001 0.000 0.199 208 K C 0.138 176.501 176.600 -0.394 0.000 1.412 208 K CA 0.451 56.617 56.287 -0.202 0.000 1.020 208 K CB 0.844 33.237 32.500 -0.178 0.000 1.487 208 K HN 0.518 nan 8.250 nan 0.000 0.531 209 H N -0.528 118.365 119.070 -0.296 0.000 2.744 209 H HA 0.414 4.970 4.556 0.001 0.000 0.339 209 H C -1.401 173.669 175.328 -0.431 0.000 1.004 209 H CA -0.465 55.456 56.048 -0.211 0.000 1.257 209 H CB 1.197 30.883 29.762 -0.127 0.000 1.552 209 H HN -0.092 nan 8.280 nan 0.000 0.522 210 Y N 0.466 120.846 120.300 0.133 0.000 2.576 210 Y HA 0.408 4.958 4.550 0.000 0.000 0.346 210 Y C -0.151 175.803 175.900 0.091 0.000 1.018 210 Y CA -0.967 57.188 58.100 0.092 0.000 1.050 210 Y CB 2.075 40.576 38.460 0.068 0.000 1.280 210 Y HN 0.510 nan 8.280 nan 0.000 0.474 211 E N 1.262 121.608 120.200 0.244 0.000 2.248 211 E HA 0.408 4.759 4.350 0.001 0.000 0.267 211 E C -1.560 175.145 176.600 0.176 0.000 0.877 211 E CA -1.062 55.441 56.400 0.170 0.000 0.759 211 E CB 2.795 32.563 29.700 0.114 0.000 1.182 211 E HN 0.477 nan 8.360 nan 0.000 0.418 212 Q N 2.462 122.354 119.800 0.153 0.000 2.347 212 Q HA 0.354 4.695 4.340 0.001 0.000 0.271 212 Q C -2.000 174.102 176.000 0.169 0.000 1.064 212 Q CA -0.846 55.048 55.803 0.152 0.000 0.800 212 Q CB 1.668 30.475 28.738 0.116 0.000 1.304 212 Q HN 0.618 nan 8.270 nan 0.000 0.438 213 Y N 2.026 122.355 120.300 0.049 0.000 2.409 213 Y HA 0.581 5.131 4.550 0.001 0.000 0.343 213 Y C -1.455 174.466 175.900 0.035 0.000 0.973 213 Y CA -0.563 57.554 58.100 0.028 0.000 1.064 213 Y CB 1.850 40.327 38.460 0.028 0.000 1.207 213 Y HN 0.709 nan 8.280 nan 0.000 0.452 214 E N 3.993 123.729 120.200 -0.773 0.000 2.314 214 E HA 0.781 5.131 4.350 0.001 0.000 0.272 214 E C -1.906 174.205 176.600 -0.814 0.000 0.884 214 E CA -1.144 54.830 56.400 -0.710 0.000 0.753 214 E CB 1.831 31.379 29.700 -0.253 0.000 1.213 214 E HN 0.870 nan 8.360 nan 0.000 0.432 215 A N 2.125 124.610 122.820 -0.559 0.000 2.355 215 A HA 0.871 5.192 4.320 0.001 0.000 0.317 215 A C -1.290 176.177 177.584 -0.196 0.000 1.094 215 A CA -0.173 51.699 52.037 -0.274 0.000 0.764 215 A CB 1.639 20.571 19.000 -0.113 0.000 1.230 215 A HN 0.561 nan 8.150 nan 0.000 0.448 216 A N 1.302 124.004 122.820 -0.197 0.000 2.455 216 A HA 0.768 5.088 4.320 0.001 0.000 0.300 216 A C -0.751 176.653 177.584 -0.300 0.000 1.040 216 A CA -0.155 51.662 52.037 -0.367 0.000 0.697 216 A CB 1.435 20.160 19.000 -0.459 0.000 1.265 216 A HN 2.217 nan 8.150 nan 0.000 0.407 217 V N -0.847 118.856 119.914 -0.351 0.000 2.686 217 V HA 0.933 5.054 4.120 0.001 0.000 0.306 217 V C -0.068 175.820 176.094 -0.344 0.000 1.065 217 V CA -0.403 61.723 62.300 -0.289 0.000 0.894 217 V CB 1.136 32.855 31.823 -0.174 0.000 1.004 217 V HN 1.931 nan 8.190 nan 0.000 0.424 218 A N 5.406 127.945 122.820 -0.468 0.000 2.276 218 A HA 1.011 5.331 4.320 0.001 0.000 0.316 218 A C 0.067 177.473 177.584 -0.295 0.000 1.229 218 A CA -0.648 51.118 52.037 -0.451 0.000 0.851 218 A CB 0.950 19.350 19.000 -1.000 0.000 1.165 218 A HN 1.329 nan 8.150 nan 0.000 0.513 219 R N 0.905 121.325 120.500 -0.134 0.000 2.752 219 R HA 0.680 5.021 4.340 0.001 0.000 0.271 219 R C -1.597 174.705 176.300 0.004 0.000 1.026 219 R CA -0.831 55.202 56.100 -0.111 0.000 0.901 219 R CB 0.588 30.878 30.300 -0.016 0.000 1.243 219 R HN 0.441 nan 8.270 nan 0.000 0.463 223 A N 0.648 123.474 122.820 0.010 0.000 1.930 223 A HA 0.416 4.737 4.320 0.001 0.000 0.217 223 A C 1.264 178.846 177.584 -0.004 0.000 1.175 223 A CA 1.610 53.642 52.037 -0.009 0.000 0.627 223 A CB -0.097 18.879 19.000 -0.039 0.000 0.815 223 A HN 0.260 nan 8.150 nan 0.000 0.443 224 A N 1.288 124.107 122.820 -0.001 0.000 2.328 224 A HA 0.601 4.921 4.320 0.001 0.000 0.318 224 A C -2.384 175.217 177.584 0.028 0.000 1.347 224 A CA -1.392 50.649 52.037 0.007 0.000 0.842 224 A CB 0.118 19.115 19.000 -0.005 0.000 1.148 224 A HN 0.310 nan 8.150 nan 0.000 0.499 225 P HA 0.306 nan 4.420 nan 0.000 0.277 225 P C 0.040 177.361 177.300 0.034 0.000 1.240 225 P CA -0.159 62.964 63.100 0.037 0.000 0.798 225 P CB 1.375 33.092 31.700 0.028 0.000 0.979 226 S N 0.700 116.425 115.700 0.042 0.000 2.565 226 S HA 0.134 4.605 4.470 0.001 0.000 0.274 226 S C 1.032 175.643 174.600 0.018 0.000 1.309 226 S CA -0.521 57.704 58.200 0.041 0.000 1.043 226 S CB 0.328 63.569 63.200 0.069 0.000 0.939 226 S HN 0.352 nan 8.310 nan 0.000 0.504 227 K N 3.055 123.463 120.400 0.014 0.000 2.365 227 K HA 0.194 4.514 4.320 0.001 0.000 0.197 227 K C 1.071 177.662 176.600 -0.015 0.000 1.042 227 K CA 0.588 56.874 56.287 -0.001 0.000 0.987 227 K CB -0.080 32.420 32.500 0.000 0.000 0.779 227 K HN 0.623 nan 8.250 nan 0.000 0.484 228 L N -0.385 120.831 121.223 -0.013 0.000 2.592 228 L HA 0.160 4.500 4.340 0.001 0.000 0.227 228 L C 0.929 177.725 176.870 -0.124 0.000 1.127 228 L CA 0.160 54.966 54.840 -0.056 0.000 0.884 228 L CB 0.289 42.330 42.059 -0.030 0.000 1.065 228 L HN 0.279 nan 8.230 nan 0.000 0.457 229 G N -0.489 108.261 108.800 -0.083 0.000 2.147 229 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 229 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 229 G C 0.301 175.098 174.900 -0.173 0.000 1.005 229 G CA -0.146 44.885 45.100 -0.115 0.000 0.713 229 G HN 0.341 nan 8.290 nan 0.000 0.515 230 H N -0.079 118.921 119.070 -0.118 0.000 2.660 230 H HA 0.307 4.863 4.556 0.001 0.000 0.374 230 H C 1.259 176.480 175.328 -0.177 0.000 1.291 230 H CA -0.014 55.940 56.048 -0.157 0.000 1.437 230 H CB 0.530 30.241 29.762 -0.085 0.000 1.509 230 H HN 0.329 nan 8.280 nan 0.000 0.614 231 H N 0.000 119.098 119.070 0.047 0.000 2.539 231 H HA 0.000 4.556 4.556 0.001 0.000 0.296 231 H CA 0.000 55.937 56.048 -0.186 0.000 1.023 231 H CB 0.000 29.380 29.762 -0.637 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496