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 1ty4_1_A DATA FIRST_RESID 74 DATA SEQUENCE EEPRLDIEGF VVDYFTHRIR QNGXEWFGAP GLPCGVQPEH EXXRVXGTIF DATA SEQUENCE EKKHAENFET FCEQLLAVPR ISFSPYQDVV RTVGNAQTDQ CPXSYGRLIG DATA SEQUENCE LISFGGFVAA KXXESVELQG QVRNLFVYTS LFIKTRIRNN WKEHNRSWDD DATA SEQUENCE FXTLGKQXKE DYER 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.636 176.600 0.061 0.000 1.382 74 E CA 0.000 56.449 56.400 0.081 0.000 0.976 74 E CB 0.000 29.736 29.700 0.061 0.000 0.812 75 E N 3.673 123.912 120.200 0.064 0.000 2.417 75 E HA 0.108 4.457 4.350 -0.000 0.000 0.261 75 E C -1.144 175.465 176.600 0.016 0.000 1.000 75 E CA -1.205 55.213 56.400 0.031 0.000 0.919 75 E CB 1.296 31.007 29.700 0.019 0.000 0.955 75 E HN 0.410 nan 8.360 nan 0.000 0.455 76 P HA -0.242 nan 4.420 nan 0.000 0.218 76 P C 1.209 178.498 177.300 -0.018 0.000 1.146 76 P CA 1.207 64.307 63.100 0.000 0.000 0.813 76 P CB 0.184 31.881 31.700 -0.005 0.000 0.778 77 R N 0.275 120.749 120.500 -0.044 0.000 2.120 77 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 77 R C 1.746 177.956 176.300 -0.151 0.000 1.123 77 R CA 0.957 56.998 56.100 -0.099 0.000 0.975 77 R CB -0.491 29.742 30.300 -0.112 0.000 0.866 77 R HN 0.226 nan 8.270 nan 0.000 0.446 78 L N 1.001 122.171 121.223 -0.088 0.000 2.791 78 L HA 0.180 4.520 4.340 -0.000 0.000 0.239 78 L C 0.044 176.994 176.870 0.133 0.000 1.203 78 L CA -0.500 54.304 54.840 -0.061 0.000 1.002 78 L CB 0.230 42.199 42.059 -0.150 0.000 1.295 78 L HN 0.095 nan 8.230 nan 0.000 0.504 79 D N 1.208 121.667 120.400 0.099 0.000 2.458 79 D HA -0.053 4.587 4.640 -0.000 0.000 0.243 79 D C 1.426 177.866 176.300 0.232 0.000 1.146 79 D CA -0.047 54.027 54.000 0.123 0.000 0.877 79 D CB 1.158 41.999 40.800 0.067 0.000 1.176 79 D HN -0.018 nan 8.370 nan 0.000 0.461 80 I N 3.741 124.421 120.570 0.183 0.000 2.145 80 I HA -0.288 3.882 4.170 -0.000 0.000 0.244 80 I C 2.239 178.471 176.117 0.191 0.000 1.075 80 I CA 1.319 62.729 61.300 0.183 0.000 1.332 80 I CB -0.989 37.030 38.000 0.032 0.000 1.033 80 I HN 0.672 nan 8.210 nan 0.000 0.410 81 E N 0.549 120.822 120.200 0.121 0.000 2.171 81 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 81 E C 2.292 178.929 176.600 0.061 0.000 0.997 81 E CA 1.363 57.829 56.400 0.110 0.000 0.810 81 E CB -0.248 29.522 29.700 0.116 0.000 0.738 81 E HN 0.561 nan 8.360 nan 0.000 0.467 82 G N -0.149 108.688 108.800 0.061 0.000 2.422 82 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 82 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 82 G C 1.202 175.949 174.900 -0.255 0.000 1.146 82 G CA 0.563 45.622 45.100 -0.068 0.000 0.769 82 G HN 0.223 nan 8.290 nan 0.000 0.547 83 F N 0.506 120.374 119.950 -0.137 0.000 2.146 83 F HA -0.035 4.492 4.527 -0.000 0.000 0.298 83 F C 2.865 178.589 175.800 -0.126 0.000 1.096 83 F CA 0.800 58.698 58.000 -0.171 0.000 1.275 83 F CB -0.496 38.495 39.000 -0.014 0.000 1.008 83 F HN -0.032 nan 8.300 nan 0.000 0.480 84 V N -0.709 119.243 119.914 0.063 0.000 2.295 84 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 84 V C 2.305 178.229 176.094 -0.283 0.000 1.049 84 V CA 1.548 63.734 62.300 -0.188 0.000 1.024 84 V CB -0.783 30.874 31.823 -0.278 0.000 0.648 84 V HN 0.146 nan 8.190 nan 0.000 0.447 85 V N 0.610 120.402 119.914 -0.204 0.000 2.287 85 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 85 V C 2.290 178.371 176.094 -0.021 0.000 1.053 85 V CA 2.643 64.847 62.300 -0.161 0.000 1.027 85 V CB -0.721 30.928 31.823 -0.289 0.000 0.646 85 V HN 0.734 nan 8.190 nan 0.000 0.447 86 D N -1.543 118.765 120.400 -0.154 0.000 2.097 86 D HA -0.262 4.378 4.640 -0.000 0.000 0.195 86 D C 2.074 178.419 176.300 0.076 0.000 0.989 86 D CA 1.534 55.449 54.000 -0.141 0.000 0.827 86 D CB -0.211 40.306 40.800 -0.471 0.000 0.966 86 D HN 0.508 nan 8.370 nan 0.000 0.456 87 Y N -0.440 119.910 120.300 0.082 0.000 2.163 87 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 87 Y C 1.802 177.961 175.900 0.431 0.000 1.136 87 Y CA 1.481 59.749 58.100 0.281 0.000 1.147 87 Y CB -0.333 38.328 38.460 0.335 0.000 0.987 87 Y HN -0.017 nan 8.280 nan 0.000 0.509 88 F N 0.088 120.186 119.950 0.247 0.000 2.126 88 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 88 F C 2.546 178.343 175.800 -0.006 0.000 1.096 88 F CA 1.847 59.895 58.000 0.080 0.000 1.255 88 F CB -1.499 37.516 39.000 0.025 0.000 0.997 88 F HN -0.002 nan 8.300 nan 0.000 0.479 89 T N -1.693 113.089 114.554 0.381 0.000 2.746 89 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 89 T C 1.781 176.539 174.700 0.097 0.000 1.039 89 T CA 1.872 64.158 62.100 0.311 0.000 1.142 89 T CB -0.571 68.437 68.868 0.233 0.000 0.866 89 T HN 0.371 nan 8.240 nan 0.000 0.444 90 H N 1.320 120.360 119.070 -0.048 0.000 2.293 90 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 90 H C 2.471 177.688 175.328 -0.184 0.000 1.082 90 H CA 1.898 57.863 56.048 -0.138 0.000 1.308 90 H CB -0.140 29.491 29.762 -0.217 0.000 1.375 90 H HN 0.032 nan 8.280 nan 0.000 0.495 91 R N 0.456 120.707 120.500 -0.415 0.000 2.096 91 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 91 R C 2.448 178.579 176.300 -0.282 0.000 1.127 91 R CA 1.691 57.551 56.100 -0.399 0.000 0.968 91 R CB -0.718 29.432 30.300 -0.249 0.000 0.861 91 R HN 0.548 nan 8.270 nan 0.000 0.440 92 I N -0.049 120.384 120.570 -0.229 0.000 2.179 92 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 92 I C 2.271 178.297 176.117 -0.150 0.000 1.088 92 I CA 1.439 62.617 61.300 -0.205 0.000 1.357 92 I CB -0.250 37.627 38.000 -0.205 0.000 1.051 92 I HN 0.163 nan 8.210 nan 0.000 0.409 93 R N 0.175 120.595 120.500 -0.135 0.000 2.120 93 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 93 R C 2.219 178.435 176.300 -0.140 0.000 1.123 93 R CA 1.069 57.102 56.100 -0.110 0.000 0.975 93 R CB -0.282 29.967 30.300 -0.085 0.000 0.866 93 R HN 0.260 nan 8.270 nan 0.000 0.446 94 Q N 0.703 120.363 119.800 -0.233 0.000 2.364 94 Q HA -0.107 4.233 4.340 -0.000 0.000 0.207 94 Q C 0.803 176.728 176.000 -0.126 0.000 0.970 94 Q CA 1.190 56.866 55.803 -0.212 0.000 0.888 94 Q CB -0.051 28.484 28.738 -0.337 0.000 0.951 94 Q HN 0.104 nan 8.270 nan 0.000 0.469 95 N N -0.118 118.506 118.700 -0.126 0.000 2.313 95 N HA 0.215 4.955 4.740 -0.000 0.000 0.207 95 N C -0.546 174.924 175.510 -0.067 0.000 1.141 95 N CA 0.674 53.666 53.050 -0.096 0.000 0.830 95 N CB 0.379 38.787 38.487 -0.132 0.000 1.008 95 N HN 0.341 nan 8.380 nan 0.000 0.481 99 W N 6.140 127.295 121.300 -0.242 0.000 2.357 99 W HA 0.341 5.001 4.660 -0.000 0.000 0.317 99 W C -0.721 175.673 176.519 -0.207 0.000 1.101 99 W CA -0.820 56.455 57.345 -0.116 0.000 1.380 99 W CB -0.138 29.267 29.460 -0.093 0.000 1.266 99 W HN 0.614 nan 8.180 nan 0.000 0.419 100 F N 2.873 122.932 119.950 0.182 0.000 2.765 100 F HA 0.202 4.729 4.527 0.000 0.000 0.302 100 F C 2.070 177.784 175.800 -0.144 0.000 1.111 100 F CA 0.720 58.714 58.000 -0.010 0.000 1.359 100 F CB -0.040 38.979 39.000 0.031 0.000 1.097 100 F HN 0.540 nan 8.300 nan 0.000 0.577 101 G N -0.297 108.416 108.800 -0.146 0.000 3.277 101 G HA2 0.371 4.331 3.960 -0.000 0.000 0.243 101 G HA3 0.371 4.331 3.960 -0.000 0.000 0.243 101 G C 0.437 174.775 174.900 -0.936 0.000 1.107 101 G CA 0.093 45.029 45.100 -0.273 0.000 0.771 101 G HN 0.257 nan 8.290 nan 0.000 0.544 102 A N 2.367 124.231 122.820 -1.593 0.000 2.484 102 A HA 0.535 4.855 4.320 -0.000 0.000 0.268 102 A C -1.247 175.837 177.584 -0.833 0.000 1.114 102 A CA -0.812 50.179 52.037 -1.743 0.000 0.780 102 A CB 0.124 18.386 19.000 -1.231 0.000 1.061 102 A HN 0.262 nan 8.150 nan 0.000 0.505 103 P HA 0.256 nan 4.420 nan 0.000 0.273 103 P C 0.451 177.566 177.300 -0.308 0.000 1.250 103 P CA -0.020 62.868 63.100 -0.355 0.000 0.793 103 P CB 0.550 32.116 31.700 -0.223 0.000 1.011 104 G N 0.110 108.794 108.800 -0.193 0.000 2.476 104 G HA2 0.488 4.448 3.960 -0.000 0.000 0.286 104 G HA3 0.488 4.448 3.960 -0.000 0.000 0.286 104 G C -0.638 174.183 174.900 -0.132 0.000 1.177 104 G CA -0.799 44.206 45.100 -0.158 0.000 0.870 104 G HN 0.415 nan 8.290 nan 0.000 0.528 105 L N 3.136 124.287 121.223 -0.119 0.000 2.297 105 L HA 0.248 4.588 4.340 -0.000 0.000 0.277 105 L C -0.782 176.048 176.870 -0.067 0.000 1.040 105 L CA -1.550 53.234 54.840 -0.092 0.000 0.867 105 L CB 1.978 43.980 42.059 -0.096 0.000 1.244 105 L HN 0.512 nan 8.230 nan 0.000 0.433 106 P HA -0.204 nan 4.420 nan 0.000 0.216 106 P C 1.085 178.358 177.300 -0.045 0.000 1.154 106 P CA 1.529 64.602 63.100 -0.046 0.000 0.865 106 P CB 0.221 31.899 31.700 -0.036 0.000 0.789 107 C N -1.493 117.778 119.300 -0.048 0.000 2.697 107 C HA 0.535 4.995 4.460 -0.000 0.000 0.267 107 C C 1.467 176.423 174.990 -0.057 0.000 1.278 107 C CA 0.230 59.215 59.018 -0.054 0.000 1.708 107 C CB -1.235 26.464 27.740 -0.068 0.000 1.860 107 C HN 0.610 nan 8.230 nan 0.000 0.589 108 G N 0.490 109.260 108.800 -0.050 0.000 2.760 108 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.246 108 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.246 108 G C -0.573 174.312 174.900 -0.024 0.000 1.359 108 G CA -0.498 44.576 45.100 -0.044 0.000 0.861 108 G HN 0.286 nan 8.290 nan 0.000 0.541 109 V N 2.755 122.660 119.914 -0.014 0.000 2.446 109 V HA 0.245 4.365 4.120 -0.000 0.000 0.276 109 V C 0.795 176.860 176.094 -0.048 0.000 1.030 109 V CA 0.150 62.467 62.300 0.028 0.000 1.033 109 V CB 1.026 32.850 31.823 0.002 0.000 0.993 109 V HN 0.655 nan 8.190 nan 0.000 0.477 110 Q N 8.078 127.781 119.800 -0.163 0.000 2.256 110 Q HA 0.319 4.659 4.340 -0.000 0.000 0.232 110 Q C -1.419 174.437 176.000 -0.240 0.000 0.965 110 Q CA -2.082 53.510 55.803 -0.352 0.000 0.908 110 Q CB 0.731 29.009 28.738 -0.768 0.000 1.209 110 Q HN 0.377 nan 8.270 nan 0.000 0.489 111 P HA -0.089 nan 4.420 nan 0.000 0.222 111 P C 0.263 177.539 177.300 -0.040 0.000 1.153 111 P CA 1.067 64.126 63.100 -0.068 0.000 0.798 111 P CB 0.545 32.223 31.700 -0.036 0.000 0.796 112 E N -0.827 119.285 120.200 -0.147 0.000 2.150 112 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 112 E C 2.118 178.731 176.600 0.023 0.000 0.985 112 E CA 1.043 57.421 56.400 -0.037 0.000 0.814 112 E CB -0.778 28.802 29.700 -0.200 0.000 0.752 112 E HN 0.395 nan 8.360 nan 0.000 0.466 113 H N 0.843 119.757 119.070 -0.259 0.000 2.357 113 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 113 H C 0.765 176.081 175.328 -0.019 0.000 1.082 113 H CA 0.838 56.738 56.048 -0.246 0.000 1.342 113 H CB -0.224 29.333 29.762 -0.342 0.000 1.389 113 H HN 0.194 nan 8.280 nan 0.000 0.511 121 T N 1.931 116.753 114.554 0.447 0.000 2.777 121 T HA 0.060 4.410 4.350 -0.000 0.000 0.266 121 T C 2.366 177.183 174.700 0.194 0.000 1.040 121 T CA 1.312 63.611 62.100 0.331 0.000 1.141 121 T CB -0.114 68.918 68.868 0.273 0.000 0.868 121 T HN 0.239 nan 8.240 nan 0.000 0.444 122 I N 0.236 120.877 120.570 0.118 0.000 2.179 122 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 122 I C 2.128 178.239 176.117 -0.010 0.000 1.088 122 I CA 1.399 62.670 61.300 -0.048 0.000 1.357 122 I CB -0.369 37.462 38.000 -0.281 0.000 1.051 122 I HN 0.149 nan 8.210 nan 0.000 0.409 123 F N 1.633 121.581 119.950 -0.003 0.000 2.095 123 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 123 F C 2.613 178.397 175.800 -0.028 0.000 1.104 123 F CA 2.160 60.193 58.000 0.056 0.000 1.232 123 F CB -0.180 38.923 39.000 0.172 0.000 0.987 123 F HN 0.056 nan 8.300 nan 0.000 0.475 124 E N 0.203 120.517 120.200 0.190 0.000 2.077 124 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 124 E C 2.125 178.548 176.600 -0.295 0.000 0.989 124 E CA 1.318 57.630 56.400 -0.147 0.000 0.800 124 E CB -0.082 29.733 29.700 0.191 0.000 0.746 124 E HN 0.424 nan 8.360 nan 0.000 0.452 125 K N 0.389 120.705 120.400 -0.140 0.000 2.097 125 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 125 K C 2.174 178.610 176.600 -0.273 0.000 1.049 125 K CA 1.359 57.557 56.287 -0.148 0.000 0.933 125 K CB -0.004 32.464 32.500 -0.054 0.000 0.717 125 K HN 0.049 nan 8.250 nan 0.000 0.442 126 K N -0.122 120.027 120.400 -0.418 0.000 2.097 126 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 126 K C 1.054 177.129 176.600 -0.875 0.000 1.050 126 K CA 0.962 56.849 56.287 -0.666 0.000 0.938 126 K CB 0.063 31.995 32.500 -0.947 0.000 0.718 126 K HN 0.324 nan 8.250 nan 0.000 0.442 127 H N -1.322 117.429 119.070 -0.532 0.000 2.567 127 H HA 0.310 4.865 4.556 -0.000 0.000 0.267 127 H C 1.216 176.157 175.328 -0.645 0.000 1.148 127 H CA 0.168 55.879 56.048 -0.563 0.000 1.031 127 H CB 0.576 29.963 29.762 -0.624 0.000 1.691 127 H HN 0.132 nan 8.280 nan 0.000 0.588 128 A N 1.397 123.947 122.820 -0.451 0.000 1.896 128 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 128 A C 2.279 179.726 177.584 -0.227 0.000 1.206 128 A CA 2.152 53.982 52.037 -0.344 0.000 0.647 128 A CB -0.358 18.534 19.000 -0.179 0.000 0.828 128 A HN 0.442 nan 8.150 nan 0.000 0.455 129 E N -0.497 119.596 120.200 -0.178 0.000 2.077 129 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 129 E C 1.940 178.427 176.600 -0.189 0.000 0.989 129 E CA 1.203 57.526 56.400 -0.129 0.000 0.800 129 E CB -0.137 29.501 29.700 -0.105 0.000 0.746 129 E HN 0.664 nan 8.360 nan 0.000 0.452 130 N N -0.038 118.492 118.700 -0.282 0.000 2.120 130 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 130 N C 1.716 176.767 175.510 -0.765 0.000 1.024 130 N CA 0.899 53.602 53.050 -0.580 0.000 0.852 130 N CB -0.303 37.846 38.487 -0.563 0.000 1.003 130 N HN 0.138 nan 8.380 nan 0.000 0.424 131 F N 1.885 121.465 119.950 -0.617 0.000 2.126 131 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 131 F C 2.552 178.218 175.800 -0.225 0.000 1.096 131 F CA 0.862 58.607 58.000 -0.426 0.000 1.255 131 F CB -0.845 37.687 39.000 -0.781 0.000 0.997 131 F HN 0.039 nan 8.300 nan 0.000 0.479 132 E N -0.255 119.941 120.200 -0.007 0.000 2.051 132 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 132 E C 2.206 178.897 176.600 0.151 0.000 0.991 132 E CA 1.980 58.484 56.400 0.174 0.000 0.799 132 E CB -0.420 29.351 29.700 0.118 0.000 0.748 132 E HN 0.216 nan 8.360 nan 0.000 0.449 133 T N 0.334 114.896 114.554 0.015 0.000 2.777 133 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 133 T C 1.303 176.133 174.700 0.217 0.000 1.040 133 T CA 1.144 63.276 62.100 0.052 0.000 1.141 133 T CB -0.362 68.479 68.868 -0.046 0.000 0.868 133 T HN 0.107 nan 8.240 nan 0.000 0.444 134 F N 1.066 121.106 119.950 0.150 0.000 2.126 134 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 134 F C 2.875 178.825 175.800 0.249 0.000 1.096 134 F CA -0.305 57.789 58.000 0.157 0.000 1.255 134 F CB -1.686 37.367 39.000 0.089 0.000 0.997 134 F HN 0.280 nan 8.300 nan 0.000 0.479 135 C N 0.530 120.135 119.300 0.508 0.000 2.432 135 C HA -0.202 4.258 4.460 -0.000 0.000 0.277 135 C C 2.875 178.004 174.990 0.232 0.000 1.249 135 C CA 1.613 60.852 59.018 0.367 0.000 1.725 135 C CB -1.247 26.731 27.740 0.397 0.000 2.028 135 C HN 0.628 nan 8.230 nan 0.000 0.477 136 E N -0.179 120.145 120.200 0.207 0.000 2.085 136 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 136 E C 2.204 178.881 176.600 0.128 0.000 0.994 136 E CA 1.624 58.108 56.400 0.140 0.000 0.801 136 E CB -0.344 29.428 29.700 0.120 0.000 0.743 136 E HN 0.787 nan 8.360 nan 0.000 0.453 137 Q N -0.250 119.645 119.800 0.158 0.000 2.119 137 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 137 Q C 2.201 178.264 176.000 0.105 0.000 0.972 137 Q CA 0.862 56.740 55.803 0.125 0.000 0.847 137 Q CB 0.001 28.825 28.738 0.143 0.000 0.903 137 Q HN 0.261 nan 8.270 nan 0.000 0.433 138 L N 0.285 121.590 121.223 0.137 0.000 2.141 138 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 138 L C 1.866 178.783 176.870 0.078 0.000 1.094 138 L CA 1.501 56.407 54.840 0.110 0.000 0.763 138 L CB -0.458 41.695 42.059 0.156 0.000 0.908 138 L HN 0.250 nan 8.230 nan 0.000 0.437 139 L N -1.262 120.009 121.223 0.080 0.000 2.478 139 L HA -0.032 4.308 4.340 -0.000 0.000 0.223 139 L C 2.104 179.002 176.870 0.046 0.000 1.140 139 L CA 0.595 55.468 54.840 0.055 0.000 0.842 139 L CB -0.464 41.627 42.059 0.053 0.000 0.953 139 L HN 0.217 nan 8.230 nan 0.000 0.452 140 A N -0.671 122.179 122.820 0.050 0.000 2.275 140 A HA 0.170 4.490 4.320 -0.000 0.000 0.212 140 A C 0.844 178.446 177.584 0.031 0.000 1.201 140 A CA -0.080 51.981 52.037 0.039 0.000 0.843 140 A CB -0.041 18.985 19.000 0.043 0.000 0.873 140 A HN 0.079 nan 8.150 nan 0.000 0.492 141 V N 2.165 122.098 119.914 0.032 0.000 2.508 141 V HA 0.152 4.271 4.120 -0.000 0.000 0.281 141 V C -2.262 173.845 176.094 0.022 0.000 1.041 141 V CA -1.429 60.885 62.300 0.023 0.000 1.016 141 V CB 0.702 32.537 31.823 0.021 0.000 0.984 141 V HN 0.236 nan 8.190 nan 0.000 0.478 142 P HA 0.054 nan 4.420 nan 0.000 0.260 142 P C 0.522 177.833 177.300 0.018 0.000 1.172 142 P CA 0.438 63.548 63.100 0.016 0.000 0.760 142 P CB 0.114 31.821 31.700 0.012 0.000 0.773 143 R N 2.856 123.366 120.500 0.017 0.000 3.922 143 R HA -0.210 4.130 4.340 -0.000 0.000 0.447 143 R C 0.461 176.775 176.300 0.024 0.000 1.035 143 R CA 0.784 56.895 56.100 0.018 0.000 1.289 143 R CB -2.315 27.996 30.300 0.018 0.000 1.906 143 R HN 0.536 nan 8.270 nan 0.000 0.540 144 I N 0.480 121.066 120.570 0.027 0.000 6.833 144 I HA -0.292 3.877 4.170 -0.000 0.000 0.126 144 I C 0.643 176.792 176.117 0.053 0.000 1.810 144 I CA 0.986 62.307 61.300 0.035 0.000 2.119 144 I CB -1.481 36.536 38.000 0.028 0.000 3.512 144 I HN 0.380 nan 8.210 nan 0.000 0.194 145 S N 0.846 116.577 115.700 0.052 0.000 2.576 145 S HA 0.203 4.673 4.470 -0.000 0.000 0.272 145 S C 0.672 175.345 174.600 0.121 0.000 1.352 145 S CA 0.109 58.354 58.200 0.075 0.000 1.021 145 S CB 0.818 64.045 63.200 0.045 0.000 0.887 145 S HN 0.389 nan 8.310 nan 0.000 0.542 146 F N 2.477 122.413 119.950 -0.024 0.000 2.619 146 F HA 0.123 4.650 4.527 -0.000 0.000 0.293 146 F C 2.485 178.269 175.800 -0.027 0.000 1.119 146 F CA 1.167 59.150 58.000 -0.027 0.000 1.445 146 F CB -0.612 38.356 39.000 -0.054 0.000 1.119 146 F HN 0.726 nan 8.300 nan 0.000 0.573 147 S N 0.681 116.353 115.700 -0.048 0.000 2.383 147 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 147 S C -0.393 174.076 174.600 -0.217 0.000 1.030 147 S CA 1.156 59.265 58.200 -0.153 0.000 1.002 147 S CB -1.840 61.326 63.200 -0.057 0.000 0.829 147 S HN 0.234 nan 8.310 nan 0.000 0.467 148 P HA -0.073 nan 4.420 nan 0.000 0.218 148 P C 1.238 178.423 177.300 -0.192 0.000 1.149 148 P CA 0.993 64.011 63.100 -0.136 0.000 0.817 148 P CB -0.219 31.442 31.700 -0.065 0.000 0.785 149 Y N 0.703 120.769 120.300 -0.389 0.000 2.242 149 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 149 Y C 2.188 177.799 175.900 -0.480 0.000 1.137 149 Y CA 1.553 59.402 58.100 -0.419 0.000 1.181 149 Y CB -0.690 37.410 38.460 -0.600 0.000 0.989 149 Y HN -0.044 nan 8.280 nan 0.000 0.527 150 Q N -0.070 119.315 119.800 -0.691 0.000 2.124 150 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 150 Q C 1.660 177.405 176.000 -0.426 0.000 0.977 150 Q CA 1.528 56.919 55.803 -0.688 0.000 0.850 150 Q CB -0.124 28.187 28.738 -0.713 0.000 0.901 150 Q HN 0.515 nan 8.270 nan 0.000 0.429 151 D N -0.003 120.195 120.400 -0.337 0.000 2.144 151 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 151 D C 1.969 178.093 176.300 -0.295 0.000 0.984 151 D CA 0.846 54.698 54.000 -0.246 0.000 0.834 151 D CB -0.112 40.578 40.800 -0.183 0.000 0.955 151 D HN 0.054 nan 8.370 nan 0.000 0.465 152 V N 0.814 120.502 119.914 -0.377 0.000 2.237 152 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 152 V C 2.729 178.566 176.094 -0.429 0.000 1.046 152 V CA 1.218 63.277 62.300 -0.403 0.000 1.007 152 V CB -0.607 30.952 31.823 -0.440 0.000 0.638 152 V HN 0.048 nan 8.190 nan 0.000 0.445 153 V N -0.147 119.424 119.914 -0.570 0.000 2.287 153 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 153 V C 2.572 178.234 176.094 -0.721 0.000 1.053 153 V CA 2.503 64.440 62.300 -0.605 0.000 1.027 153 V CB -0.822 30.632 31.823 -0.616 0.000 0.646 153 V HN 0.466 nan 8.190 nan 0.000 0.447 154 R N -0.438 119.699 120.500 -0.604 0.000 2.096 154 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 154 R C 2.372 178.588 176.300 -0.140 0.000 1.127 154 R CA 1.969 57.852 56.100 -0.361 0.000 0.968 154 R CB -0.392 29.838 30.300 -0.117 0.000 0.861 154 R HN 0.548 nan 8.270 nan 0.000 0.440 155 T N 0.243 114.691 114.554 -0.177 0.000 2.788 155 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 155 T C 1.792 176.436 174.700 -0.093 0.000 1.044 155 T CA 1.286 63.316 62.100 -0.118 0.000 1.139 155 T CB -0.070 68.708 68.868 -0.151 0.000 0.867 155 T HN 0.025 nan 8.240 nan 0.000 0.454 156 V N 1.349 121.185 119.914 -0.131 0.000 2.343 156 V HA -0.091 4.029 4.120 -0.000 0.000 0.247 156 V C 2.837 178.939 176.094 0.012 0.000 1.051 156 V CA 2.006 64.262 62.300 -0.074 0.000 1.036 156 V CB -1.202 30.564 31.823 -0.095 0.000 0.654 156 V HN 0.592 nan 8.190 nan 0.000 0.451 157 G N 0.029 108.883 108.800 0.090 0.000 2.471 157 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 157 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 157 G C 1.159 176.139 174.900 0.133 0.000 1.125 157 G CA 0.665 45.903 45.100 0.230 0.000 0.775 157 G HN 0.569 nan 8.290 nan 0.000 0.548 158 N N 0.482 119.236 118.700 0.090 0.000 2.205 158 N HA 0.289 5.029 4.740 -0.000 0.000 0.201 158 N C 1.095 176.614 175.510 0.015 0.000 1.128 158 N CA 0.229 53.309 53.050 0.050 0.000 0.867 158 N CB 0.537 39.055 38.487 0.050 0.000 0.996 158 N HN 0.321 nan 8.380 nan 0.000 0.503 159 A N 1.148 123.969 122.820 0.002 0.000 2.482 159 A HA 0.151 4.471 4.320 -0.000 0.000 0.249 159 A C 0.658 178.238 177.584 -0.007 0.000 1.114 159 A CA 0.189 52.219 52.037 -0.012 0.000 0.797 159 A CB -0.008 18.982 19.000 -0.018 0.000 1.067 159 A HN 0.364 nan 8.150 nan 0.000 0.514 160 Q N -1.184 118.610 119.800 -0.011 0.000 2.301 160 Q HA 0.804 5.144 4.340 -0.000 0.000 0.267 160 Q C -0.626 175.364 176.000 -0.017 0.000 1.035 160 Q CA -0.194 55.603 55.803 -0.010 0.000 0.856 160 Q CB 1.919 30.653 28.738 -0.007 0.000 1.337 160 Q HN 0.568 nan 8.270 nan 0.000 0.450 161 T N 0.427 114.967 114.554 -0.023 0.000 2.786 161 T HA 0.464 4.814 4.350 -0.000 0.000 0.316 161 T C -0.821 173.859 174.700 -0.032 0.000 1.503 161 T CA -0.112 61.967 62.100 -0.035 0.000 1.019 161 T CB 1.262 70.094 68.868 -0.059 0.000 1.415 161 T HN 0.663 nan 8.240 nan 0.000 0.496 162 D N 0.499 120.881 120.400 -0.029 0.000 2.358 162 D HA 0.430 5.070 4.640 -0.000 0.000 0.224 162 D C 0.597 176.894 176.300 -0.005 0.000 1.123 162 D CA 0.313 54.311 54.000 -0.003 0.000 0.833 162 D CB 0.195 40.997 40.800 0.003 0.000 0.946 162 D HN 0.416 nan 8.370 nan 0.000 0.505 163 Q N -1.341 118.393 119.800 -0.110 0.000 3.348 163 Q HA 0.439 4.779 4.340 -0.000 0.000 0.330 163 Q C -0.260 175.261 176.000 -0.799 0.000 0.928 163 Q CA -0.688 54.944 55.803 -0.286 0.000 0.823 163 Q CB 1.499 30.106 28.738 -0.217 0.000 1.774 163 Q HN 0.375 nan 8.270 nan 0.000 0.433 164 C N 3.233 121.980 119.300 -0.921 0.000 2.657 164 C HA 0.305 4.765 4.460 -0.000 0.000 0.404 164 C C -1.931 172.872 174.990 -0.311 0.000 1.369 164 C CA -1.126 57.437 59.018 -0.759 0.000 1.665 164 C CB -0.667 26.837 27.740 -0.392 0.000 2.453 164 C HN 0.356 nan 8.230 nan 0.000 0.599 168 Y N 1.240 121.596 120.300 0.094 0.000 2.256 168 Y HA 0.084 4.634 4.550 -0.000 0.000 0.288 168 Y C 2.647 178.651 175.900 0.172 0.000 1.155 168 Y CA 1.575 59.799 58.100 0.207 0.000 1.203 168 Y CB -1.287 37.288 38.460 0.193 0.000 0.980 168 Y HN 0.920 nan 8.280 nan 0.000 0.530 169 G N -0.177 108.764 108.800 0.234 0.000 2.418 169 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 169 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 169 G C 1.848 176.809 174.900 0.102 0.000 1.158 169 G CA 0.705 45.914 45.100 0.181 0.000 0.771 169 G HN 0.313 nan 8.290 nan 0.000 0.545 170 R N -0.739 119.813 120.500 0.088 0.000 2.115 170 R HA 0.101 4.441 4.340 -0.000 0.000 0.226 170 R C 2.430 178.754 176.300 0.040 0.000 1.100 170 R CA 0.711 56.840 56.100 0.048 0.000 0.980 170 R CB -0.398 29.934 30.300 0.054 0.000 0.875 170 R HN 0.357 nan 8.270 nan 0.000 0.445 171 L N 1.177 122.459 121.223 0.100 0.000 1.994 171 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 171 L C 1.946 178.844 176.870 0.046 0.000 1.071 171 L CA 1.710 56.605 54.840 0.092 0.000 0.745 171 L CB -0.259 41.896 42.059 0.159 0.000 0.892 171 L HN 0.079 nan 8.230 nan 0.000 0.431 172 I N -0.506 120.100 120.570 0.059 0.000 2.226 172 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 172 I C 2.471 178.356 176.117 -0.387 0.000 1.100 172 I CA 1.272 62.540 61.300 -0.054 0.000 1.374 172 I CB -1.096 36.934 38.000 0.051 0.000 1.057 172 I HN 0.424 nan 8.210 nan 0.000 0.413 173 G N 1.027 109.483 108.800 -0.572 0.000 2.421 173 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 173 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 173 G C 1.708 176.478 174.900 -0.217 0.000 1.171 173 G CA 0.528 45.120 45.100 -0.847 0.000 0.775 173 G HN 0.256 nan 8.290 nan 0.000 0.543 174 L N -0.020 121.167 121.223 -0.060 0.000 2.056 174 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 174 L C 2.847 179.825 176.870 0.181 0.000 1.078 174 L CA 0.705 55.600 54.840 0.092 0.000 0.749 174 L CB -0.296 41.816 42.059 0.087 0.000 0.901 174 L HN 0.197 nan 8.230 nan 0.000 0.433 175 I N -1.257 119.370 120.570 0.094 0.000 2.353 175 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 175 I C 2.795 178.937 176.117 0.042 0.000 1.119 175 I CA 0.991 62.374 61.300 0.138 0.000 1.417 175 I CB -0.164 37.837 38.000 0.001 0.000 1.078 175 I HN 0.202 nan 8.210 nan 0.000 0.421 176 S N 0.823 116.485 115.700 -0.063 0.000 2.355 176 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 176 S C 2.050 176.939 174.600 0.482 0.000 1.031 176 S CA 1.293 59.597 58.200 0.172 0.000 0.993 176 S CB -0.342 63.037 63.200 0.298 0.000 0.859 176 S HN 0.420 nan 8.310 nan 0.000 0.453 177 F N 2.268 122.308 119.950 0.150 0.000 2.113 177 F HA 0.155 4.682 4.527 -0.000 0.000 0.297 177 F C 2.287 178.118 175.800 0.053 0.000 1.103 177 F CA 1.402 59.288 58.000 -0.191 0.000 1.248 177 F CB -1.145 37.659 39.000 -0.328 0.000 0.999 177 F HN 0.266 nan 8.300 nan 0.000 0.475 178 G N -0.395 108.458 108.800 0.088 0.000 2.442 178 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 178 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 178 G C 1.929 176.459 174.900 -0.617 0.000 1.141 178 G CA 0.745 45.824 45.100 -0.037 0.000 0.763 178 G HN 0.625 nan 8.290 nan 0.000 0.554 179 G N 0.205 108.846 108.800 -0.264 0.000 2.408 179 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 179 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 179 G C 1.579 176.350 174.900 -0.215 0.000 1.150 179 G CA 0.804 45.707 45.100 -0.328 0.000 0.776 179 G HN 0.364 nan 8.290 nan 0.000 0.542 180 F N 1.439 121.323 119.950 -0.110 0.000 2.102 180 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 180 F C 2.646 178.277 175.800 -0.282 0.000 1.105 180 F CA 1.525 59.479 58.000 -0.076 0.000 1.239 180 F CB -0.323 38.743 39.000 0.110 0.000 0.991 180 F HN -0.000 nan 8.300 nan 0.000 0.474 181 V N 0.636 120.275 119.914 -0.458 0.000 2.343 181 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 181 V C 2.757 178.524 176.094 -0.544 0.000 1.051 181 V CA 1.732 63.704 62.300 -0.547 0.000 1.036 181 V CB -1.572 29.873 31.823 -0.630 0.000 0.654 181 V HN 0.514 nan 8.190 nan 0.000 0.451 182 A N 0.066 122.502 122.820 -0.640 0.000 1.908 182 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 182 A C 2.436 179.703 177.584 -0.529 0.000 1.181 182 A CA 2.191 53.845 52.037 -0.639 0.000 0.627 182 A CB -0.809 17.625 19.000 -0.944 0.000 0.818 182 A HN 0.579 nan 8.150 nan 0.000 0.445 183 A N -0.507 122.009 122.820 -0.507 0.000 1.933 183 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 183 A C 1.486 178.839 177.584 -0.385 0.000 1.175 183 A CA 1.143 52.934 52.037 -0.411 0.000 0.628 183 A CB -0.257 18.521 19.000 -0.369 0.000 0.814 183 A HN 0.384 nan 8.150 nan 0.000 0.444 188 S N 0.738 116.402 115.700 -0.061 0.000 2.756 188 S HA 0.269 4.739 4.470 -0.000 0.000 0.303 188 S C 0.934 175.513 174.600 -0.035 0.000 1.135 188 S CA -0.520 57.653 58.200 -0.044 0.000 1.066 188 S CB 1.390 64.563 63.200 -0.046 0.000 1.008 188 S HN 0.014 nan 8.310 nan 0.000 0.482 189 V N 4.417 124.316 119.914 -0.024 0.000 2.469 189 V HA -0.110 4.010 4.120 -0.000 0.000 0.251 189 V C 2.550 178.635 176.094 -0.014 0.000 1.064 189 V CA 2.346 64.636 62.300 -0.016 0.000 1.066 189 V CB -0.701 31.113 31.823 -0.014 0.000 0.667 189 V HN 0.905 nan 8.190 nan 0.000 0.461 190 E N 0.242 120.432 120.200 -0.017 0.000 2.268 190 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 190 E C 1.822 178.412 176.600 -0.017 0.000 0.995 190 E CA 1.219 57.610 56.400 -0.014 0.000 0.836 190 E CB -0.154 29.539 29.700 -0.012 0.000 0.763 190 E HN 0.606 nan 8.360 nan 0.000 0.491 191 L N 0.010 121.217 121.223 -0.027 0.000 2.554 191 L HA 0.114 4.454 4.340 -0.000 0.000 0.225 191 L C 2.100 178.946 176.870 -0.040 0.000 1.104 191 L CA 0.109 54.928 54.840 -0.036 0.000 0.866 191 L CB -0.187 41.842 42.059 -0.051 0.000 1.047 191 L HN 0.131 nan 8.230 nan 0.000 0.468 192 Q N 0.532 120.315 119.800 -0.028 0.000 2.152 192 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 192 Q C 2.256 178.266 176.000 0.017 0.000 0.985 192 Q CA 1.681 57.479 55.803 -0.009 0.000 0.863 192 Q CB -0.362 28.386 28.738 0.017 0.000 0.904 192 Q HN 0.608 nan 8.270 nan 0.000 0.422 193 G N 1.032 109.836 108.800 0.007 0.000 2.442 193 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 193 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 193 G C 1.187 176.074 174.900 -0.022 0.000 1.141 193 G CA 0.451 45.556 45.100 0.007 0.000 0.763 193 G HN 0.335 nan 8.290 nan 0.000 0.554 194 Q N -0.199 119.568 119.800 -0.055 0.000 2.482 194 Q HA 0.119 4.459 4.340 -0.000 0.000 0.209 194 Q C 2.488 178.418 176.000 -0.117 0.000 0.961 194 Q CA -0.073 55.654 55.803 -0.127 0.000 0.945 194 Q CB 0.213 28.888 28.738 -0.105 0.000 1.012 194 Q HN 0.394 nan 8.270 nan 0.000 0.515 195 V N 0.585 120.483 119.914 -0.026 0.000 2.515 195 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 195 V C 2.275 178.491 176.094 0.203 0.000 1.058 195 V CA 1.771 64.093 62.300 0.035 0.000 1.064 195 V CB -0.417 31.411 31.823 0.009 0.000 0.675 195 V HN 0.324 nan 8.190 nan 0.000 0.461 196 R N 0.431 121.036 120.500 0.175 0.000 2.081 196 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 196 R C 2.131 178.355 176.300 -0.127 0.000 1.131 196 R CA 2.130 58.322 56.100 0.153 0.000 0.960 196 R CB -0.223 30.126 30.300 0.081 0.000 0.856 196 R HN 0.620 nan 8.270 nan 0.000 0.436 197 N N 0.557 119.104 118.700 -0.253 0.000 2.069 197 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 197 N C 1.554 176.907 175.510 -0.263 0.000 1.031 197 N CA 1.246 53.982 53.050 -0.522 0.000 0.852 197 N CB -0.309 37.429 38.487 -1.248 0.000 1.018 197 N HN 0.094 nan 8.380 nan 0.000 0.423 198 L N 0.486 121.662 121.223 -0.078 0.000 1.990 198 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 198 L C 1.939 179.126 176.870 0.528 0.000 1.072 198 L CA 1.680 56.711 54.840 0.318 0.000 0.755 198 L CB -0.847 41.295 42.059 0.138 0.000 0.889 198 L HN 0.373 nan 8.230 nan 0.000 0.432 199 F N -2.378 117.808 119.950 0.393 0.000 2.293 199 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 199 F C 1.868 177.778 175.800 0.183 0.000 1.089 199 F CA 1.157 59.335 58.000 0.297 0.000 1.377 199 F CB -0.954 38.222 39.000 0.293 0.000 1.051 199 F HN -0.130 nan 8.300 nan 0.000 0.511 200 V N 0.516 120.063 119.914 -0.611 0.000 2.307 200 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 200 V C 2.271 178.348 176.094 -0.029 0.000 1.045 200 V CA 2.252 64.265 62.300 -0.478 0.000 1.024 200 V CB -1.096 30.450 31.823 -0.462 0.000 0.651 200 V HN 0.588 nan 8.190 nan 0.000 0.449 201 Y N 1.378 121.709 120.300 0.052 0.000 2.181 201 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 201 Y C 2.638 178.710 175.900 0.287 0.000 1.146 201 Y CA 2.280 60.515 58.100 0.225 0.000 1.164 201 Y CB -0.590 38.131 38.460 0.436 0.000 0.982 201 Y HN 0.229 nan 8.280 nan 0.000 0.515 202 T N -0.944 113.806 114.554 0.326 0.000 2.746 202 T HA -0.227 4.123 4.350 -0.000 0.000 0.267 202 T C 2.153 176.916 174.700 0.106 0.000 1.039 202 T CA 1.636 63.891 62.100 0.259 0.000 1.142 202 T CB -0.641 68.513 68.868 0.478 0.000 0.866 202 T HN 0.413 nan 8.240 nan 0.000 0.444 203 S N 0.624 116.379 115.700 0.091 0.000 2.355 203 S HA 0.013 4.483 4.470 -0.000 0.000 0.222 203 S C 2.053 176.650 174.600 -0.006 0.000 1.031 203 S CA 0.844 59.076 58.200 0.054 0.000 0.993 203 S CB -0.496 62.764 63.200 0.100 0.000 0.859 203 S HN 0.414 nan 8.310 nan 0.000 0.453 204 L N -0.089 121.111 121.223 -0.039 0.000 2.046 204 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 204 L C 2.324 179.116 176.870 -0.129 0.000 1.077 204 L CA 1.652 56.448 54.840 -0.074 0.000 0.747 204 L CB -0.578 41.448 42.059 -0.055 0.000 0.896 204 L HN 0.396 nan 8.230 nan 0.000 0.432 205 F N 0.831 120.578 119.950 -0.340 0.000 2.075 205 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 205 F C 2.325 178.006 175.800 -0.199 0.000 1.113 205 F CA 1.561 59.359 58.000 -0.336 0.000 1.218 205 F CB -0.122 38.550 39.000 -0.548 0.000 0.984 205 F HN -0.128 nan 8.300 nan 0.000 0.472 206 I N 0.280 120.841 120.570 -0.014 0.000 2.208 206 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 206 I C 2.469 178.452 176.117 -0.224 0.000 1.097 206 I CA 1.507 62.753 61.300 -0.089 0.000 1.363 206 I CB -0.586 37.409 38.000 -0.008 0.000 1.051 206 I HN 0.142 nan 8.210 nan 0.000 0.413 207 K N 0.378 120.673 120.400 -0.174 0.000 2.009 207 K HA -0.177 4.142 4.320 -0.000 0.000 0.210 207 K C 2.101 178.573 176.600 -0.214 0.000 1.049 207 K CA 2.196 58.380 56.287 -0.171 0.000 0.929 207 K CB -0.345 32.094 32.500 -0.102 0.000 0.714 207 K HN 0.297 nan 8.250 nan 0.000 0.440 208 T N 1.085 115.494 114.554 -0.242 0.000 2.803 208 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 208 T C 1.763 176.285 174.700 -0.297 0.000 1.052 208 T CA 1.070 63.021 62.100 -0.248 0.000 1.136 208 T CB -0.015 68.692 68.868 -0.269 0.000 0.864 208 T HN 0.133 nan 8.240 nan 0.000 0.467 209 R N 0.392 120.650 120.500 -0.404 0.000 2.090 209 R HA 0.288 4.628 4.340 -0.000 0.000 0.219 209 R C 2.462 178.596 176.300 -0.278 0.000 1.100 209 R CA 0.404 56.285 56.100 -0.365 0.000 0.991 209 R CB -0.856 29.159 30.300 -0.474 0.000 0.893 209 R HN 0.404 nan 8.270 nan 0.000 0.443 210 I N 1.759 122.117 120.570 -0.352 0.000 2.069 210 I HA -0.273 3.897 4.170 -0.000 0.000 0.237 210 I C 0.879 176.768 176.117 -0.381 0.000 1.053 210 I CA 1.446 62.426 61.300 -0.533 0.000 1.311 210 I CB -0.148 37.406 38.000 -0.743 0.000 1.030 210 I HN 0.127 nan 8.210 nan 0.000 0.398 211 R N 1.290 121.648 120.500 -0.237 0.000 2.393 211 R HA 0.537 4.876 4.340 -0.000 0.000 0.310 211 R C 0.006 176.277 176.300 -0.048 0.000 0.968 211 R CA 0.570 56.617 56.100 -0.088 0.000 0.867 211 R CB 0.788 31.061 30.300 -0.046 0.000 1.124 211 R HN 0.366 nan 8.270 nan 0.000 0.450 212 N N 1.181 119.883 118.700 0.004 0.000 3.041 212 N HA -0.154 4.586 4.740 -0.000 0.000 0.196 212 N C -0.218 175.310 175.510 0.029 0.000 0.968 212 N CA 0.505 53.556 53.050 0.003 0.000 1.071 212 N CB -1.639 nan 38.487 nan 0.000 1.012 212 N HN 0.731 nan 8.380 nan 0.000 0.527 213 N N -2.870 115.874 118.700 0.074 0.000 1.850 213 N HA 0.187 4.926 4.740 -0.000 0.000 0.230 213 N C 0.298 176.008 175.510 0.334 0.000 1.419 213 N CA 0.555 53.703 53.050 0.162 0.000 0.762 213 N CB 0.056 38.588 38.487 0.075 0.000 1.047 213 N HN 0.490 nan 8.380 nan 0.000 0.503 214 W N 1.614 122.908 121.300 -0.009 0.000 2.798 214 W HA 0.376 5.036 4.660 0.000 0.000 0.260 214 W C 2.190 178.702 176.519 -0.012 0.000 1.165 214 W CA 1.568 58.896 57.345 -0.028 0.000 1.501 214 W CB -0.397 29.010 29.460 -0.088 0.000 1.023 214 W HN 0.032 nan 8.180 nan 0.000 0.615 215 K N 0.988 121.516 120.400 0.213 0.000 2.574 215 K HA 0.185 4.505 4.320 -0.000 0.000 0.193 215 K C 1.107 177.725 176.600 0.031 0.000 1.035 215 K CA 1.834 58.182 56.287 0.102 0.000 0.982 215 K CB -1.303 31.249 32.500 0.086 0.000 0.795 215 K HN 0.341 nan 8.250 nan 0.000 0.491 216 E N -0.610 119.599 120.200 0.016 0.000 2.630 216 E HA 0.158 4.508 4.350 -0.000 0.000 0.218 216 E C 0.576 176.999 176.600 -0.295 0.000 0.977 216 E CA -0.249 56.082 56.400 -0.116 0.000 1.038 216 E CB -0.089 29.535 29.700 -0.127 0.000 1.051 216 E HN 0.711 nan 8.360 nan 0.000 0.487 217 H N 0.670 119.709 119.070 -0.052 0.000 2.865 217 H HA 0.185 4.741 4.556 -0.000 0.000 0.247 217 H C -0.187 175.041 175.328 -0.167 0.000 1.181 217 H CA -0.324 55.662 56.048 -0.104 0.000 0.975 217 H CB 0.515 30.206 29.762 -0.117 0.000 1.899 217 H HN 0.274 nan 8.280 nan 0.000 0.651 218 N N 2.211 120.876 118.700 -0.059 0.000 2.669 218 N HA -0.198 4.542 4.740 -0.000 0.000 0.266 218 N C -0.449 174.947 175.510 -0.189 0.000 1.024 218 N CA 0.734 53.729 53.050 -0.091 0.000 0.766 218 N CB -0.517 37.931 38.487 -0.065 0.000 0.898 218 N HN 0.414 nan 8.380 nan 0.000 0.548 219 R N 0.138 120.448 120.500 -0.317 0.000 2.686 219 R HA 0.640 4.980 4.340 -0.000 0.000 0.286 219 R C 0.150 176.118 176.300 -0.554 0.000 0.969 219 R CA -0.527 55.183 56.100 -0.650 0.000 0.898 219 R CB 2.265 31.696 30.300 -1.448 0.000 1.183 219 R HN 0.411 nan 8.270 nan 0.000 0.456 220 S N -0.509 114.940 115.700 -0.419 0.000 2.588 220 S HA 0.307 4.777 4.470 -0.000 0.000 0.269 220 S C 0.065 174.594 174.600 -0.118 0.000 1.157 220 S CA -0.976 57.126 58.200 -0.163 0.000 0.824 220 S CB 0.860 64.083 63.200 0.039 0.000 1.126 220 S HN 0.738 nan 8.310 nan 0.000 0.464 221 W N 0.953 122.397 121.300 0.241 0.000 2.363 221 W HA -0.001 4.659 4.660 -0.000 0.000 0.296 221 W C 2.079 178.682 176.519 0.140 0.000 1.212 221 W CA 1.524 58.978 57.345 0.183 0.000 1.260 221 W CB -0.261 29.303 29.460 0.174 0.000 1.131 221 W HN 0.987 nan 8.180 nan 0.000 0.530 222 D N 0.186 120.770 120.400 0.306 0.000 2.123 222 D HA -0.266 4.374 4.640 -0.000 0.000 0.196 222 D C 1.668 178.045 176.300 0.128 0.000 0.992 222 D CA 1.928 56.047 54.000 0.198 0.000 0.833 222 D CB -0.223 40.662 40.800 0.142 0.000 0.954 222 D HN -0.008 nan 8.370 nan 0.000 0.455 223 D N -1.352 119.095 120.400 0.078 0.000 2.144 223 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 223 D C 0.721 176.967 176.300 -0.091 0.000 0.978 223 D CA 0.301 54.318 54.000 0.027 0.000 0.833 223 D CB -0.256 40.587 40.800 0.071 0.000 0.961 223 D HN 0.229 nan 8.370 nan 0.000 0.470 227 L N 1.603 122.778 121.223 -0.080 0.000 2.012 227 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 227 L C 2.888 179.679 176.870 -0.132 0.000 1.073 227 L CA 2.013 56.800 54.840 -0.088 0.000 0.748 227 L CB -0.945 41.063 42.059 -0.085 0.000 0.891 227 L HN 0.503 nan 8.230 nan 0.000 0.431 228 G N 0.026 108.668 108.800 -0.263 0.000 2.442 228 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 228 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 228 G C 1.929 176.773 174.900 -0.094 0.000 1.141 228 G CA 1.395 46.335 45.100 -0.267 0.000 0.763 228 G HN 0.404 nan 8.290 nan 0.000 0.554 229 K N 0.269 120.640 120.400 -0.049 0.000 2.002 229 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 229 K C 1.718 178.326 176.600 0.014 0.000 1.048 229 K CA 1.511 57.799 56.287 0.003 0.000 0.930 229 K CB -0.775 31.734 32.500 0.015 0.000 0.714 229 K HN 0.582 nan 8.250 nan 0.000 0.438 233 E N 1.545 121.805 120.200 0.100 0.000 2.051 233 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 233 E C 0.907 177.552 176.600 0.075 0.000 0.991 233 E CA 1.536 57.981 56.400 0.076 0.000 0.799 233 E CB -0.060 29.669 29.700 0.049 0.000 0.748 233 E HN 0.349 nan 8.360 nan 0.000 0.449 234 D N 0.267 120.717 120.400 0.083 0.000 2.149 234 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 234 D C 1.743 178.005 176.300 -0.064 0.000 0.990 234 D CA 1.189 55.191 54.000 0.003 0.000 0.839 234 D CB -0.186 40.605 40.800 -0.015 0.000 0.948 234 D HN 0.264 nan 8.370 nan 0.000 0.460 235 Y N 1.121 121.428 120.300 0.010 0.000 2.516 235 Y HA 0.021 4.571 4.550 -0.000 0.000 0.291 235 Y C 1.921 177.830 175.900 0.015 0.000 1.131 235 Y CA 0.591 58.698 58.100 0.012 0.000 1.281 235 Y CB 0.150 38.622 38.460 0.020 0.000 1.013 235 Y HN -0.014 nan 8.280 nan 0.000 0.554 236 E N 0.154 120.436 120.200 0.136 0.000 2.465 236 E HA 0.133 4.482 4.350 -0.000 0.000 0.191 236 E C -0.057 176.568 176.600 0.042 0.000 1.053 236 E CA -0.039 56.413 56.400 0.087 0.000 0.869 236 E CB 0.167 29.916 29.700 0.081 0.000 0.977 236 E HN 0.292 nan 8.360 nan 0.000 0.483 237 R N 0.000 120.509 120.500 0.014 0.000 2.786 237 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 237 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 237 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 237 R HN 0.000 nan 8.270 nan 0.000 0.535