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 1l3a_1_B DATA FIRST_RESID 89 DATA SEQUENCE TPKVFVGYSI YKGKAALTVE PRSPEFSPLD SGAFKLSREG MVMLQFAPAA DATA SEQUENCE GVRQYDWSRK QVFSLSVTEI GSIISLGTKD SCEFFHDPNK GRSDEGRVRK DATA SEQUENCE VLKVEPLPDG SGHFFNLSVQ NKLINLDENI YIPVTKAEFA VLVSAFNFVM DATA SEQUENCE PYLLGWHTAV NSFKPEXXXX XXXXXXXXXA ELE 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 89 T HA 0.000 nan 4.350 nan 0.000 0.228 89 T C 0.000 174.663 174.700 -0.062 0.000 1.109 89 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 89 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 90 P HA 0.371 nan 4.420 nan 0.000 0.195 90 P C -0.181 177.050 177.300 -0.114 0.000 1.086 90 P CA 0.370 63.424 63.100 -0.076 0.000 0.798 90 P CB 0.133 31.794 31.700 -0.065 0.000 0.679 91 K N 0.354 120.661 120.400 -0.154 0.000 2.218 91 K HA 0.474 4.792 4.320 -0.003 0.000 0.276 91 K C -0.350 176.027 176.600 -0.371 0.000 1.022 91 K CA -0.455 55.676 56.287 -0.260 0.000 0.946 91 K CB 1.427 33.751 32.500 -0.294 0.000 1.000 91 K HN 0.122 nan 8.250 nan 0.000 0.468 92 V N 3.920 123.564 119.914 -0.450 0.000 2.932 92 V HA 0.474 4.592 4.120 -0.003 0.000 0.307 92 V C -1.768 174.035 176.094 -0.484 0.000 1.147 92 V CA -0.902 61.143 62.300 -0.425 0.000 0.951 92 V CB 1.520 33.228 31.823 -0.192 0.000 1.031 92 V HN 0.536 nan 8.190 nan 0.000 0.426 93 F N 6.220 126.154 119.950 -0.026 0.000 2.391 93 F HA 0.687 5.212 4.527 -0.003 0.000 0.359 93 F C 0.539 176.319 175.800 -0.033 0.000 1.122 93 F CA -0.309 57.673 58.000 -0.031 0.000 1.120 93 F CB 1.530 40.507 39.000 -0.038 0.000 1.142 93 F HN 0.548 nan 8.300 nan 0.000 0.483 94 V N 0.310 120.309 119.914 0.142 0.000 3.352 94 V HA 1.098 5.216 4.120 -0.003 0.000 0.299 94 V C 0.031 176.166 176.094 0.068 0.000 1.228 94 V CA -0.895 61.448 62.300 0.072 0.000 1.017 94 V CB 1.327 33.170 31.823 0.033 0.000 1.237 94 V HN 1.098 nan 8.190 nan 0.000 0.472 95 G N -0.922 107.911 108.800 0.054 0.000 2.380 95 G HA2 0.266 4.224 3.960 -0.003 0.000 0.250 95 G HA3 0.266 4.224 3.960 -0.003 0.000 0.250 95 G C -1.858 173.087 174.900 0.075 0.000 1.578 95 G CA -0.413 44.715 45.100 0.047 0.000 0.974 95 G HN 1.611 nan 8.290 nan 0.000 0.680 96 Y N 2.758 123.013 120.300 -0.075 0.000 2.350 96 Y HA 0.715 5.263 4.550 -0.003 0.000 0.340 96 Y C 0.311 176.112 175.900 -0.164 0.000 1.006 96 Y CA -0.609 57.427 58.100 -0.105 0.000 1.166 96 Y CB 1.328 39.718 38.460 -0.117 0.000 1.168 96 Y HN 0.529 nan 8.280 nan 0.000 0.502 97 S N 6.395 121.755 115.700 -0.567 0.000 2.593 97 S HA 0.689 5.157 4.470 -0.003 0.000 0.297 97 S C -0.852 173.158 174.600 -0.983 0.000 1.112 97 S CA -0.737 57.017 58.200 -0.742 0.000 1.043 97 S CB 1.104 63.908 63.200 -0.658 0.000 1.054 97 S HN 0.588 nan 8.310 nan 0.000 0.516 98 I N 2.562 122.576 120.570 -0.926 0.000 2.497 98 I HA 0.280 4.448 4.170 -0.003 0.000 0.284 98 I C -1.667 174.074 176.117 -0.626 0.000 1.060 98 I CA -0.515 60.391 61.300 -0.656 0.000 1.071 98 I CB 1.128 38.813 38.000 -0.526 0.000 1.216 98 I HN 0.582 nan 8.210 nan 0.000 0.442 99 Y N 6.142 126.319 120.300 -0.205 0.000 2.353 99 Y HA 0.495 5.042 4.550 -0.004 0.000 0.340 99 Y C 0.322 176.226 175.900 0.006 0.000 0.972 99 Y CA -0.587 57.414 58.100 -0.164 0.000 1.157 99 Y CB 0.829 39.258 38.460 -0.052 0.000 1.157 99 Y HN 0.347 nan 8.280 nan 0.000 0.495 100 K N 0.812 121.318 120.400 0.178 0.000 2.331 100 K HA 0.447 4.765 4.320 -0.003 0.000 0.238 100 K C 1.201 177.948 176.600 0.246 0.000 1.058 100 K CA -0.338 56.057 56.287 0.179 0.000 0.871 100 K CB 1.100 33.654 32.500 0.089 0.000 1.292 100 K HN 0.688 nan 8.250 nan 0.000 0.470 101 G N 1.384 110.278 108.800 0.156 0.000 2.703 101 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.222 101 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.222 101 G C 0.566 175.525 174.900 0.098 0.000 1.183 101 G CA 2.007 47.174 45.100 0.112 0.000 0.775 101 G HN 0.551 nan 8.290 nan 0.000 0.615 102 K N -0.792 119.686 120.400 0.129 0.000 2.536 102 K HA 0.764 5.082 4.320 -0.003 0.000 0.203 102 K C -0.097 176.600 176.600 0.163 0.000 1.063 102 K CA 0.431 56.777 56.287 0.098 0.000 1.063 102 K CB 1.156 33.694 32.500 0.063 0.000 0.843 102 K HN 0.539 nan 8.250 nan 0.000 0.521 103 A N 0.164 123.149 122.820 0.276 0.000 2.586 103 A HA 0.839 5.157 4.320 -0.003 0.000 0.291 103 A C -1.717 175.884 177.584 0.029 0.000 1.062 103 A CA -0.511 51.649 52.037 0.204 0.000 0.666 103 A CB 1.092 20.166 19.000 0.124 0.000 1.281 103 A HN 0.245 nan 8.150 nan 0.000 0.421 104 A N -0.193 122.430 122.820 -0.329 0.000 2.469 104 A HA 0.886 5.204 4.320 -0.003 0.000 0.299 104 A C -1.641 175.642 177.584 -0.501 0.000 1.098 104 A CA -0.504 51.138 52.037 -0.660 0.000 0.737 104 A CB 1.611 19.886 19.000 -1.207 0.000 1.312 104 A HN 2.104 nan 8.150 nan 0.000 0.414 105 L N 0.682 121.578 121.223 -0.546 0.000 2.438 105 L HA 0.723 5.061 4.340 -0.003 0.000 0.270 105 L C -0.772 175.818 176.870 -0.466 0.000 0.972 105 L CA 0.296 54.798 54.840 -0.564 0.000 0.831 105 L CB 2.286 43.920 42.059 -0.709 0.000 1.273 105 L HN 0.641 nan 8.230 nan 0.000 0.405 106 T N 4.326 118.706 114.554 -0.291 0.000 2.792 106 T HA 0.687 5.035 4.350 -0.003 0.000 0.280 106 T C -0.729 173.881 174.700 -0.151 0.000 0.990 106 T CA -0.401 61.568 62.100 -0.218 0.000 0.960 106 T CB 1.533 70.317 68.868 -0.140 0.000 0.939 106 T HN 0.342 nan 8.240 nan 0.000 0.439 107 V N 3.282 123.139 119.914 -0.094 0.000 2.513 107 V HA 0.680 4.798 4.120 -0.003 0.000 0.299 107 V C -0.033 176.104 176.094 0.071 0.000 1.035 107 V CA -0.691 61.625 62.300 0.027 0.000 0.889 107 V CB 1.721 33.605 31.823 0.102 0.000 0.988 107 V HN 0.918 nan 8.190 nan 0.000 0.440 108 E N 5.611 125.862 120.200 0.085 0.000 2.352 108 E HA 0.480 4.828 4.350 -0.003 0.000 0.280 108 E C -2.992 173.648 176.600 0.066 0.000 0.930 108 E CA -1.754 54.691 56.400 0.075 0.000 0.765 108 E CB 3.415 33.146 29.700 0.052 0.000 1.219 108 E HN 0.483 nan 8.360 nan 0.000 0.434 109 P HA 0.270 nan 4.420 nan 0.000 0.279 109 P C -1.151 176.163 177.300 0.022 0.000 1.252 109 P CA -0.525 62.590 63.100 0.026 0.000 0.811 109 P CB 1.130 32.842 31.700 0.021 0.000 1.035 110 R N 0.953 121.453 120.500 0.000 0.000 2.575 110 R HA 0.367 4.705 4.340 -0.003 0.000 0.293 110 R C -0.246 176.053 176.300 -0.002 0.000 0.983 110 R CA -0.595 55.509 56.100 0.007 0.000 0.887 110 R CB 1.543 31.840 30.300 -0.005 0.000 1.184 110 R HN 0.504 nan 8.270 nan 0.000 0.445 111 S N 4.602 120.312 115.700 0.016 0.000 2.568 111 S HA 0.255 4.723 4.470 -0.003 0.000 0.282 111 S C -1.922 172.674 174.600 -0.006 0.000 1.338 111 S CA -1.021 57.197 58.200 0.030 0.000 1.045 111 S CB 0.644 63.882 63.200 0.064 0.000 0.873 111 S HN 0.484 nan 8.310 nan 0.000 0.516 112 P HA 0.350 nan 4.420 nan 0.000 0.277 112 P C -1.000 176.142 177.300 -0.263 0.000 1.271 112 P CA -0.465 62.531 63.100 -0.172 0.000 0.795 112 P CB 0.547 32.110 31.700 -0.229 0.000 1.101 113 E N 0.032 120.001 120.200 -0.385 0.000 2.207 113 E HA 0.519 4.867 4.350 -0.003 0.000 0.270 113 E C -0.720 175.556 176.600 -0.541 0.000 0.927 113 E CA -0.396 55.830 56.400 -0.290 0.000 0.799 113 E CB 1.141 30.771 29.700 -0.118 0.000 1.172 113 E HN 0.338 nan 8.360 nan 0.000 0.404 114 F N 0.250 120.227 119.950 0.045 0.000 2.579 114 F HA 0.441 4.966 4.527 -0.003 0.000 0.324 114 F C 0.372 176.271 175.800 0.165 0.000 1.058 114 F CA -0.800 57.254 58.000 0.090 0.000 0.944 114 F CB 1.971 40.990 39.000 0.031 0.000 1.245 114 F HN 0.314 nan 8.300 nan 0.000 0.477 115 S N 0.624 116.572 115.700 0.413 0.000 2.547 115 S HA 0.733 5.201 4.470 -0.003 0.000 0.281 115 S C -3.289 171.451 174.600 0.233 0.000 1.118 115 S CA -1.830 56.540 58.200 0.283 0.000 0.947 115 S CB 2.314 65.593 63.200 0.131 0.000 1.053 115 S HN 0.165 nan 8.310 nan 0.000 0.482 116 P HA 0.464 nan 4.420 nan 0.000 0.274 116 P C -1.103 176.038 177.300 -0.266 0.000 1.231 116 P CA -0.493 62.343 63.100 -0.440 0.000 0.790 116 P CB 0.432 31.924 31.700 -0.348 0.000 0.951 117 L N 1.730 122.747 121.223 -0.343 0.000 2.386 117 L HA 0.276 4.614 4.340 -0.003 0.000 0.271 117 L C 1.138 177.902 176.870 -0.178 0.000 0.993 117 L CA -0.545 54.185 54.840 -0.183 0.000 0.819 117 L CB 1.890 43.872 42.059 -0.128 0.000 1.294 117 L HN 0.392 nan 8.230 nan 0.000 0.414 118 D N -0.801 119.531 120.400 -0.113 0.000 2.271 118 D HA -0.197 4.440 4.640 -0.003 0.000 0.207 118 D C 1.196 177.444 176.300 -0.087 0.000 0.983 118 D CA 1.366 55.311 54.000 -0.091 0.000 0.878 118 D CB 0.095 40.859 40.800 -0.060 0.000 0.920 118 D HN 0.373 nan 8.370 nan 0.000 0.479 119 S N -0.975 114.672 115.700 -0.088 0.000 2.603 119 S HA 0.239 4.707 4.470 -0.003 0.000 0.229 119 S C 1.830 176.381 174.600 -0.082 0.000 0.972 119 S CA 0.464 58.623 58.200 -0.069 0.000 0.935 119 S CB -0.070 63.097 63.200 -0.054 0.000 0.769 119 S HN 0.744 nan 8.310 nan 0.000 0.536 120 G N 0.754 109.475 108.800 -0.132 0.000 2.157 120 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.248 120 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.248 120 G C 0.083 174.881 174.900 -0.169 0.000 0.979 120 G CA 0.004 45.018 45.100 -0.143 0.000 0.650 120 G HN 0.855 nan 8.290 nan 0.000 0.529 121 A N -0.812 121.898 122.820 -0.183 0.000 2.288 121 A HA 0.954 5.272 4.320 -0.003 0.000 0.328 121 A C -0.524 176.911 177.584 -0.249 0.000 1.123 121 A CA -0.632 51.346 52.037 -0.097 0.000 0.861 121 A CB 1.064 20.053 19.000 -0.019 0.000 1.272 121 A HN 0.624 nan 8.150 nan 0.000 0.490 122 F N -0.229 119.720 119.950 -0.002 0.000 2.556 122 F HA 0.654 5.179 4.527 -0.003 0.000 0.327 122 F C 0.375 176.222 175.800 0.078 0.000 1.059 122 F CA -0.431 57.593 58.000 0.039 0.000 0.953 122 F CB 2.196 41.209 39.000 0.022 0.000 1.227 122 F HN 0.537 nan 8.300 nan 0.000 0.478 123 K N 1.767 122.364 120.400 0.328 0.000 2.422 123 K HA 0.517 4.835 4.320 -0.003 0.000 0.251 123 K C -1.596 175.154 176.600 0.251 0.000 0.933 123 K CA -0.988 55.434 56.287 0.225 0.000 0.798 123 K CB 2.113 34.680 32.500 0.112 0.000 1.238 123 K HN 0.656 nan 8.250 nan 0.000 0.428 124 L N 3.864 125.190 121.223 0.173 0.000 2.477 124 L HA 0.068 4.406 4.340 -0.003 0.000 0.272 124 L C 0.677 177.513 176.870 -0.057 0.000 1.157 124 L CA 0.900 55.714 54.840 -0.043 0.000 0.889 124 L CB 0.815 42.841 42.059 -0.056 0.000 1.158 124 L HN 0.788 nan 8.230 nan 0.000 0.473 125 S N 4.052 119.685 115.700 -0.111 0.000 2.505 125 S HA 0.279 4.747 4.470 -0.003 0.000 0.216 125 S C 0.677 175.222 174.600 -0.091 0.000 1.018 125 S CA -0.386 57.779 58.200 -0.059 0.000 0.911 125 S CB 0.093 63.284 63.200 -0.014 0.000 0.818 125 S HN 0.695 nan 8.310 nan 0.000 0.497 126 R N 1.068 121.472 120.500 -0.160 0.000 2.572 126 R HA 0.242 4.580 4.340 -0.003 0.000 0.273 126 R C -1.823 174.372 176.300 -0.176 0.000 1.168 126 R CA -0.210 55.806 56.100 -0.139 0.000 1.021 126 R CB 1.336 31.569 30.300 -0.111 0.000 1.249 126 R HN 0.233 nan 8.270 nan 0.000 0.423 127 E N 1.235 121.357 120.200 -0.130 0.000 2.415 127 E HA 0.142 4.490 4.350 -0.003 0.000 0.262 127 E C 0.531 177.062 176.600 -0.115 0.000 1.038 127 E CA 0.307 56.635 56.400 -0.119 0.000 0.921 127 E CB 0.754 30.397 29.700 -0.094 0.000 0.950 127 E HN 0.660 nan 8.360 nan 0.000 0.438 128 G N 1.724 110.465 108.800 -0.098 0.000 2.616 128 G HA2 0.422 4.380 3.960 -0.003 0.000 0.268 128 G HA3 0.422 4.380 3.960 -0.003 0.000 0.268 128 G C -0.317 174.527 174.900 -0.093 0.000 1.213 128 G CA -0.266 44.787 45.100 -0.078 0.000 0.926 128 G HN 0.385 nan 8.290 nan 0.000 0.523 129 M N -1.662 117.885 119.600 -0.087 0.000 3.079 129 M HA 0.458 4.936 4.480 -0.003 0.000 0.277 129 M C -1.261 174.977 176.300 -0.103 0.000 1.317 129 M CA -0.793 54.440 55.300 -0.111 0.000 0.793 129 M CB 2.285 34.823 32.600 -0.105 0.000 1.690 129 M HN 0.220 nan 8.290 nan 0.000 0.451 130 V N 2.140 121.980 119.914 -0.123 0.000 2.487 130 V HA 0.504 4.622 4.120 -0.003 0.000 0.298 130 V C -0.808 175.280 176.094 -0.011 0.000 1.028 130 V CA -0.666 61.578 62.300 -0.092 0.000 0.860 130 V CB 1.981 33.657 31.823 -0.246 0.000 0.991 130 V HN 0.647 nan 8.190 nan 0.000 0.427 131 M N 6.124 125.746 119.600 0.035 0.000 2.209 131 M HA 0.569 5.047 4.480 -0.003 0.000 0.355 131 M C -0.709 175.659 176.300 0.114 0.000 1.171 131 M CA -0.240 55.106 55.300 0.076 0.000 1.069 131 M CB 1.225 33.859 32.600 0.056 0.000 1.622 131 M HN 0.361 nan 8.290 nan 0.000 0.459 132 L N 2.856 124.193 121.223 0.190 0.000 2.346 132 L HA 0.538 4.876 4.340 -0.003 0.000 0.274 132 L C -0.243 176.744 176.870 0.194 0.000 1.007 132 L CA -0.638 54.297 54.840 0.158 0.000 0.818 132 L CB 1.840 44.085 42.059 0.310 0.000 1.284 132 L HN 0.617 nan 8.230 nan 0.000 0.424 133 Q N 2.765 122.582 119.800 0.030 0.000 2.275 133 Q HA 0.484 4.822 4.340 -0.003 0.000 0.266 133 Q C -1.647 174.369 176.000 0.028 0.000 1.002 133 Q CA -0.481 55.425 55.803 0.171 0.000 0.761 133 Q CB 2.517 31.378 28.738 0.204 0.000 1.255 133 Q HN 0.337 nan 8.270 nan 0.000 0.446 134 F N 1.300 121.295 119.950 0.076 0.000 2.420 134 F HA 0.728 5.253 4.527 -0.004 0.000 0.342 134 F C 0.285 176.021 175.800 -0.107 0.000 1.113 134 F CA -0.774 57.211 58.000 -0.026 0.000 1.059 134 F CB 1.613 40.611 39.000 -0.002 0.000 1.128 134 F HN 0.482 nan 8.300 nan 0.000 0.475 135 A N 4.805 127.529 122.820 -0.161 0.000 2.374 135 A HA 0.792 5.110 4.320 -0.003 0.000 0.305 135 A C -2.910 174.557 177.584 -0.195 0.000 1.053 135 A CA -1.792 50.031 52.037 -0.358 0.000 0.726 135 A CB 1.642 19.934 19.000 -1.179 0.000 1.229 135 A HN 0.405 nan 8.150 nan 0.000 0.431 136 P HA 0.410 nan 4.420 nan 0.000 0.277 136 P C -0.156 177.154 177.300 0.018 0.000 1.240 136 P CA -0.060 63.042 63.100 0.003 0.000 0.798 136 P CB 1.370 33.066 31.700 -0.007 0.000 0.979 137 A N 2.406 125.239 122.820 0.021 0.000 2.454 137 A HA 0.433 4.751 4.320 -0.003 0.000 0.260 137 A C 0.909 178.379 177.584 -0.190 0.000 1.106 137 A CA -0.243 51.662 52.037 -0.220 0.000 0.780 137 A CB -0.523 18.302 19.000 -0.292 0.000 1.044 137 A HN 0.546 nan 8.150 nan 0.000 0.498 138 A N 3.029 125.718 122.820 -0.219 0.000 3.215 138 A HA 0.589 4.907 4.320 -0.003 0.000 0.269 138 A C 1.179 178.683 177.584 -0.133 0.000 1.517 138 A CA 0.676 52.638 52.037 -0.125 0.000 1.221 138 A CB -1.220 17.737 19.000 -0.072 0.000 1.160 138 A HN 2.625 nan 8.150 nan 0.000 0.620 139 G N -1.021 107.695 108.800 -0.139 0.000 2.460 139 G HA2 -0.018 3.940 3.960 -0.003 0.000 0.208 139 G HA3 -0.018 3.940 3.960 -0.003 0.000 0.208 139 G C 0.803 175.616 174.900 -0.144 0.000 1.185 139 G CA 0.409 45.439 45.100 -0.116 0.000 1.262 139 G HN 1.318 nan 8.290 nan 0.000 0.522 140 V N 0.625 120.451 119.914 -0.147 0.000 2.988 140 V HA 0.477 4.595 4.120 -0.003 0.000 0.223 140 V C 1.707 177.679 176.094 -0.202 0.000 1.144 140 V CA 1.451 63.668 62.300 -0.139 0.000 1.242 140 V CB 0.118 31.893 31.823 -0.081 0.000 1.073 140 V HN 0.521 nan 8.190 nan 0.000 0.508 141 R N 0.660 121.064 120.500 -0.159 0.000 2.568 141 R HA 0.351 4.689 4.340 -0.003 0.000 0.288 141 R C -0.419 175.769 176.300 -0.186 0.000 1.077 141 R CA -0.130 55.883 56.100 -0.144 0.000 1.102 141 R CB 0.176 30.440 30.300 -0.059 0.000 1.278 141 R HN 0.496 nan 8.270 nan 0.000 0.560 142 Q N 0.008 119.597 119.800 -0.352 0.000 2.413 142 Q HA 0.379 4.717 4.340 -0.003 0.000 0.276 142 Q C -1.261 174.393 176.000 -0.575 0.000 1.099 142 Q CA -0.664 54.984 55.803 -0.259 0.000 0.814 142 Q CB 2.310 30.980 28.738 -0.114 0.000 1.379 142 Q HN 0.094 nan 8.270 nan 0.000 0.436 143 Y N -0.236 120.058 120.300 -0.010 0.000 2.386 143 Y HA 0.173 4.721 4.550 -0.003 0.000 0.334 143 Y C -0.398 175.335 175.900 -0.279 0.000 1.002 143 Y CA -1.099 56.872 58.100 -0.215 0.000 1.068 143 Y CB 1.693 39.908 38.460 -0.409 0.000 1.203 143 Y HN 0.454 nan 8.280 nan 0.000 0.443 144 D N 2.499 122.825 120.400 -0.124 0.000 2.402 144 D HA 0.071 4.709 4.640 -0.003 0.000 0.235 144 D C -0.294 175.943 176.300 -0.104 0.000 1.226 144 D CA -0.139 53.830 54.000 -0.050 0.000 0.918 144 D CB 0.353 41.140 40.800 -0.021 0.000 1.043 144 D HN 0.520 nan 8.370 nan 0.000 0.506 145 W N 2.320 123.681 121.300 0.102 0.000 3.077 145 W HA 0.057 4.716 4.660 -0.003 0.000 0.245 145 W C 2.353 178.905 176.519 0.056 0.000 1.316 145 W CA -0.278 57.112 57.345 0.076 0.000 1.537 145 W CB 0.035 29.530 29.460 0.059 0.000 1.131 145 W HN 0.350 nan 8.180 nan 0.000 0.695 146 S N 1.376 117.194 115.700 0.197 0.000 2.387 146 S HA -0.093 4.375 4.470 -0.003 0.000 0.226 146 S C 1.530 176.192 174.600 0.102 0.000 1.026 146 S CA 0.686 58.966 58.200 0.133 0.000 0.972 146 S CB -0.057 63.199 63.200 0.093 0.000 0.814 146 S HN 0.400 nan 8.310 nan 0.000 0.477 147 R N 1.767 122.312 120.500 0.076 0.000 3.472 147 R HA 0.325 4.663 4.340 -0.003 0.000 0.322 147 R C -0.533 175.804 176.300 0.062 0.000 1.330 147 R CA -0.659 55.477 56.100 0.059 0.000 1.387 147 R CB -0.148 30.172 30.300 0.033 0.000 1.446 147 R HN 0.254 nan 8.270 nan 0.000 0.628 148 K N 0.544 121.010 120.400 0.110 0.000 2.143 148 K HA 0.232 4.550 4.320 -0.003 0.000 0.272 148 K C -0.613 176.082 176.600 0.159 0.000 1.001 148 K CA -0.804 55.568 56.287 0.141 0.000 0.915 148 K CB 1.267 33.927 32.500 0.267 0.000 1.047 148 K HN 0.005 nan 8.250 nan 0.000 0.458 149 Q N 2.148 122.063 119.800 0.191 0.000 2.307 149 Q HA 0.307 4.645 4.340 -0.003 0.000 0.262 149 Q C -0.815 175.367 176.000 0.304 0.000 0.961 149 Q CA -0.817 55.104 55.803 0.198 0.000 0.882 149 Q CB 2.141 30.956 28.738 0.128 0.000 1.264 149 Q HN 0.543 nan 8.270 nan 0.000 0.446 150 V N 3.567 123.637 119.914 0.261 0.000 2.532 150 V HA 0.502 4.620 4.120 -0.003 0.000 0.295 150 V C -0.635 175.674 176.094 0.358 0.000 1.041 150 V CA -0.600 61.875 62.300 0.292 0.000 0.926 150 V CB 1.141 33.072 31.823 0.182 0.000 0.992 150 V HN 0.638 nan 8.190 nan 0.000 0.457 151 F N 3.499 123.596 119.950 0.244 0.000 2.557 151 F HA 0.571 5.097 4.527 -0.003 0.000 0.316 151 F C 0.268 176.195 175.800 0.212 0.000 1.141 151 F CA -0.410 57.728 58.000 0.230 0.000 0.922 151 F CB 2.022 41.173 39.000 0.252 0.000 1.194 151 F HN 0.534 nan 8.300 nan 0.000 0.443 152 S N 5.627 121.192 115.700 -0.224 0.000 2.586 152 S HA 0.759 5.227 4.470 -0.003 0.000 0.274 152 S C -1.295 173.245 174.600 -0.100 0.000 1.281 152 S CA -0.614 57.514 58.200 -0.119 0.000 1.035 152 S CB 1.669 64.766 63.200 -0.172 0.000 0.962 152 S HN 0.565 nan 8.310 nan 0.000 0.512 153 L N 3.224 124.424 121.223 -0.038 0.000 2.343 153 L HA 0.497 4.835 4.340 -0.003 0.000 0.278 153 L C 0.479 177.251 176.870 -0.165 0.000 0.996 153 L CA 0.032 54.825 54.840 -0.077 0.000 0.831 153 L CB 1.574 43.605 42.059 -0.046 0.000 1.232 153 L HN 1.079 nan 8.230 nan 0.000 0.413 154 S N 2.276 117.861 115.700 -0.192 0.000 2.634 154 S HA 0.293 4.761 4.470 -0.003 0.000 0.261 154 S C 1.592 176.075 174.600 -0.195 0.000 1.271 154 S CA -0.108 57.983 58.200 -0.182 0.000 0.985 154 S CB 1.050 64.151 63.200 -0.166 0.000 0.968 154 S HN 0.604 nan 8.310 nan 0.000 0.568 155 V N -1.415 118.398 119.914 -0.167 0.000 2.407 155 V HA -0.112 4.006 4.120 -0.003 0.000 0.248 155 V C 2.127 178.134 176.094 -0.145 0.000 1.055 155 V CA 2.254 64.454 62.300 -0.167 0.000 1.049 155 V CB -2.131 29.604 31.823 -0.148 0.000 0.662 155 V HN 0.916 nan 8.190 nan 0.000 0.455 156 T N 0.272 114.752 114.554 -0.124 0.000 2.867 156 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 156 T C 1.804 176.446 174.700 -0.097 0.000 1.057 156 T CA 1.889 63.938 62.100 -0.086 0.000 1.136 156 T CB -0.273 68.561 68.868 -0.057 0.000 0.874 156 T HN 0.712 nan 8.240 nan 0.000 0.466 157 E N 0.431 120.502 120.200 -0.215 0.000 2.152 157 E HA 0.041 4.389 4.350 -0.003 0.000 0.192 157 E C 2.047 178.545 176.600 -0.170 0.000 0.983 157 E CA 0.620 56.770 56.400 -0.415 0.000 0.818 157 E CB -0.110 29.099 29.700 -0.818 0.000 0.758 157 E HN 0.467 nan 8.360 nan 0.000 0.467 158 I N 0.881 121.344 120.570 -0.178 0.000 2.394 158 I HA -0.148 4.020 4.170 -0.003 0.000 0.251 158 I C 2.464 178.580 176.117 -0.002 0.000 1.136 158 I CA 0.920 62.119 61.300 -0.169 0.000 1.425 158 I CB -0.350 37.423 38.000 -0.377 0.000 1.079 158 I HN 0.156 nan 8.210 nan 0.000 0.425 159 G N -0.091 108.700 108.800 -0.016 0.000 2.422 159 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.218 159 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.218 159 G C 1.754 176.712 174.900 0.096 0.000 1.146 159 G CA 0.881 45.999 45.100 0.030 0.000 0.769 159 G HN 0.341 nan 8.290 nan 0.000 0.547 160 S N 0.297 116.087 115.700 0.150 0.000 2.383 160 S HA -0.024 4.444 4.470 -0.003 0.000 0.227 160 S C 2.263 176.990 174.600 0.211 0.000 1.026 160 S CA 0.579 58.910 58.200 0.218 0.000 0.981 160 S CB -0.079 63.373 63.200 0.422 0.000 0.818 160 S HN 0.261 nan 8.310 nan 0.000 0.472 161 I N 2.363 123.088 120.570 0.258 0.000 2.193 161 I HA -0.097 4.071 4.170 -0.003 0.000 0.240 161 I C 2.289 178.539 176.117 0.222 0.000 1.084 161 I CA 1.159 62.620 61.300 0.269 0.000 1.365 161 I CB -1.350 36.875 38.000 0.375 0.000 1.064 161 I HN 0.370 nan 8.210 nan 0.000 0.410 162 I N -0.371 120.315 120.570 0.193 0.000 2.916 162 I HA -0.111 4.057 4.170 -0.003 0.000 0.267 162 I C 1.674 177.869 176.117 0.130 0.000 1.263 162 I CA 1.239 62.623 61.300 0.141 0.000 1.471 162 I CB -0.516 37.564 38.000 0.132 0.000 1.089 162 I HN 0.196 nan 8.210 nan 0.000 0.468 163 S N 0.381 116.155 115.700 0.125 0.000 2.601 163 S HA 0.342 4.810 4.470 -0.003 0.000 0.244 163 S C 0.134 174.788 174.600 0.091 0.000 1.001 163 S CA -0.628 57.630 58.200 0.096 0.000 0.984 163 S CB -0.195 63.049 63.200 0.073 0.000 0.842 163 S HN 0.297 nan 8.310 nan 0.000 0.474 164 L N 3.452 124.745 121.223 0.118 0.000 2.283 164 L HA 0.645 4.983 4.340 -0.003 0.000 0.287 164 L C 0.839 177.733 176.870 0.040 0.000 1.073 164 L CA 0.052 54.923 54.840 0.052 0.000 0.822 164 L CB 0.244 42.304 42.059 0.002 0.000 1.186 164 L HN 0.381 nan 8.230 nan 0.000 0.436 165 G N 2.100 110.922 108.800 0.038 0.000 2.683 165 G HA2 0.189 4.147 3.960 -0.003 0.000 0.260 165 G HA3 0.189 4.147 3.960 -0.003 0.000 0.260 165 G C 0.762 175.704 174.900 0.070 0.000 1.238 165 G CA 0.239 45.367 45.100 0.047 0.000 0.934 165 G HN 0.749 nan 8.290 nan 0.000 0.534 166 T N -3.270 111.311 114.554 0.045 0.000 3.284 166 T HA 0.207 4.555 4.350 -0.003 0.000 0.252 166 T C 1.049 175.712 174.700 -0.062 0.000 1.144 166 T CA 0.669 62.772 62.100 0.005 0.000 1.021 166 T CB -0.084 68.768 68.868 -0.026 0.000 0.984 166 T HN 0.516 nan 8.240 nan 0.000 0.545 167 K N -0.234 120.157 120.400 -0.016 0.000 2.608 167 K HA 0.206 4.524 4.320 -0.003 0.000 0.209 167 K C -0.986 175.603 176.600 -0.018 0.000 1.369 167 K CA -0.322 55.939 56.287 -0.043 0.000 1.029 167 K CB 0.829 33.308 32.500 -0.034 0.000 1.139 167 K HN 0.261 nan 8.250 nan 0.000 0.623 168 D N 0.549 120.961 120.400 0.021 0.000 2.332 168 D HA 0.351 4.989 4.640 -0.003 0.000 0.252 168 D C -0.376 175.912 176.300 -0.020 0.000 1.050 168 D CA 0.039 54.038 54.000 -0.001 0.000 0.970 168 D CB 1.536 42.336 40.800 0.000 0.000 1.141 168 D HN -0.175 nan 8.370 nan 0.000 0.485 169 S N -0.579 115.077 115.700 -0.074 0.000 2.632 169 S HA 0.794 5.262 4.470 -0.003 0.000 0.289 169 S C -0.923 173.566 174.600 -0.186 0.000 1.115 169 S CA -0.807 57.303 58.200 -0.150 0.000 0.889 169 S CB 1.232 64.340 63.200 -0.154 0.000 1.116 169 S HN 0.727 nan 8.310 nan 0.000 0.486 170 C N 0.030 119.146 119.300 -0.307 0.000 3.173 170 C HA 0.916 5.374 4.460 -0.003 0.000 0.310 170 C C -1.238 173.370 174.990 -0.636 0.000 1.306 170 C CA -0.650 58.121 59.018 -0.412 0.000 1.426 170 C CB 0.871 28.366 27.740 -0.409 0.000 1.800 170 C HN 1.043 nan 8.230 nan 0.000 0.470 171 E N 0.612 120.365 120.200 -0.745 0.000 2.321 171 E HA 0.710 5.058 4.350 -0.003 0.000 0.278 171 E C -1.964 174.195 176.600 -0.735 0.000 0.902 171 E CA -0.450 55.505 56.400 -0.742 0.000 0.758 171 E CB 1.710 31.183 29.700 -0.379 0.000 1.213 171 E HN 0.697 nan 8.360 nan 0.000 0.426 172 F N 3.118 122.872 119.950 -0.326 0.000 2.540 172 F HA 0.534 5.059 4.527 -0.003 0.000 0.317 172 F C -0.787 174.823 175.800 -0.317 0.000 1.104 172 F CA -1.052 56.867 58.000 -0.136 0.000 0.913 172 F CB 1.301 40.328 39.000 0.045 0.000 1.170 172 F HN 0.305 nan 8.300 nan 0.000 0.450 173 F N 1.430 121.549 119.950 0.283 0.000 2.426 173 F HA 0.426 4.951 4.527 -0.003 0.000 0.348 173 F C -0.147 175.860 175.800 0.345 0.000 1.124 173 F CA -0.787 57.350 58.000 0.228 0.000 1.008 173 F CB 0.993 40.090 39.000 0.161 0.000 1.139 173 F HN 0.419 nan 8.300 nan 0.000 0.452 174 H N 1.773 121.045 119.070 0.337 0.000 2.539 174 H HA 0.284 4.838 4.556 -0.003 0.000 0.332 174 H C -1.235 174.176 175.328 0.139 0.000 1.031 174 H CA -0.903 55.242 56.048 0.162 0.000 1.206 174 H CB 1.896 31.655 29.762 -0.005 0.000 1.446 174 H HN 0.429 nan 8.280 nan 0.000 0.496 175 D N 5.109 125.632 120.400 0.205 0.000 2.471 175 D HA 0.114 4.752 4.640 -0.003 0.000 0.245 175 D C -1.700 174.638 176.300 0.064 0.000 1.116 175 D CA -2.486 51.592 54.000 0.129 0.000 0.853 175 D CB 2.062 42.931 40.800 0.115 0.000 1.123 175 D HN 0.276 nan 8.370 nan 0.000 0.540 176 P HA -0.045 nan 4.420 nan 0.000 0.222 176 P C 0.293 177.603 177.300 0.015 0.000 1.147 176 P CA 0.535 63.647 63.100 0.020 0.000 0.790 176 P CB 0.566 32.282 31.700 0.026 0.000 0.780 177 N N -0.203 118.513 118.700 0.026 0.000 2.238 177 N HA 0.055 4.793 4.740 -0.003 0.000 0.222 177 N C 0.512 176.033 175.510 0.018 0.000 1.133 177 N CA -0.101 52.960 53.050 0.019 0.000 0.854 177 N CB 0.309 38.810 38.487 0.023 0.000 1.041 177 N HN 0.263 nan 8.380 nan 0.000 0.510 178 K N 0.155 120.567 120.400 0.020 0.000 2.489 178 K HA 0.093 4.411 4.320 -0.003 0.000 0.278 178 K C 1.121 177.726 176.600 0.008 0.000 1.000 178 K CA 1.112 57.410 56.287 0.018 0.000 1.012 178 K CB 0.228 32.741 32.500 0.022 0.000 0.903 178 K HN 0.281 nan 8.250 nan 0.000 0.485 179 G N 3.062 111.866 108.800 0.007 0.000 2.284 179 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.261 179 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.261 179 G C 0.218 175.120 174.900 0.003 0.000 0.997 179 G CA 0.443 45.545 45.100 0.003 0.000 0.621 179 G HN 0.633 nan 8.290 nan 0.000 0.534 180 R N 0.041 120.544 120.500 0.005 0.000 2.705 180 R HA 0.684 5.022 4.340 -0.003 0.000 0.246 180 R C 1.769 178.073 176.300 0.007 0.000 1.142 180 R CA -0.001 56.103 56.100 0.005 0.000 1.114 180 R CB 0.653 30.956 30.300 0.005 0.000 1.256 180 R HN 0.183 nan 8.270 nan 0.000 0.536 181 S N 0.996 116.700 115.700 0.007 0.000 2.369 181 S HA -0.263 4.205 4.470 -0.003 0.000 0.299 181 S C 0.515 175.121 174.600 0.009 0.000 1.123 181 S CA 2.480 60.684 58.200 0.007 0.000 1.430 181 S CB -0.480 62.725 63.200 0.008 0.000 1.297 181 S HN 0.788 nan 8.310 nan 0.000 0.463 182 D N 1.250 121.656 120.400 0.011 0.000 2.483 182 D HA 0.267 4.905 4.640 -0.003 0.000 0.281 182 D C -0.212 176.100 176.300 0.018 0.000 1.174 182 D CA -0.540 53.468 54.000 0.014 0.000 0.938 182 D CB -0.093 40.715 40.800 0.014 0.000 1.002 182 D HN 0.749 nan 8.370 nan 0.000 0.501 183 E N -0.289 119.922 120.200 0.018 0.000 2.343 183 E HA 0.451 4.799 4.350 -0.003 0.000 0.269 183 E C 0.614 177.229 176.600 0.026 0.000 1.047 183 E CA -0.836 55.579 56.400 0.025 0.000 0.874 183 E CB 1.001 30.715 29.700 0.022 0.000 1.033 183 E HN 0.361 nan 8.360 nan 0.000 0.409 184 G N 2.413 111.235 108.800 0.038 0.000 2.154 184 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.186 184 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.186 184 G C 0.741 175.666 174.900 0.042 0.000 1.000 184 G CA 0.097 45.220 45.100 0.038 0.000 0.664 184 G HN 0.473 nan 8.290 nan 0.000 0.513 185 R N -0.812 119.714 120.500 0.043 0.000 2.225 185 R HA 0.375 4.713 4.340 -0.003 0.000 0.194 185 R C 0.632 176.961 176.300 0.049 0.000 0.949 185 R CA 0.857 56.981 56.100 0.040 0.000 1.088 185 R CB 0.335 30.654 30.300 0.032 0.000 1.106 185 R HN 0.453 nan 8.270 nan 0.000 0.566 186 V N 3.736 123.684 119.914 0.057 0.000 2.487 186 V HA 0.499 4.617 4.120 -0.003 0.000 0.298 186 V C -0.232 175.916 176.094 0.092 0.000 1.028 186 V CA -0.854 61.486 62.300 0.066 0.000 0.860 186 V CB 1.841 33.697 31.823 0.056 0.000 0.991 186 V HN 0.331 nan 8.190 nan 0.000 0.427 187 R N 3.130 123.694 120.500 0.107 0.000 2.712 187 R HA 0.699 5.037 4.340 -0.003 0.000 0.272 187 R C -1.822 174.570 176.300 0.154 0.000 1.032 187 R CA -1.172 55.019 56.100 0.151 0.000 0.874 187 R CB 2.060 32.470 30.300 0.183 0.000 1.256 187 R HN 0.447 nan 8.270 nan 0.000 0.468 188 K N 1.223 121.750 120.400 0.211 0.000 2.397 188 K HA 0.523 4.841 4.320 -0.003 0.000 0.253 188 K C -1.390 175.321 176.600 0.185 0.000 0.932 188 K CA -1.014 55.400 56.287 0.211 0.000 0.795 188 K CB 2.838 35.548 32.500 0.351 0.000 1.159 188 K HN 0.331 nan 8.250 nan 0.000 0.424 189 V N 3.962 123.847 119.914 -0.048 0.000 2.444 189 V HA 0.348 4.466 4.120 -0.003 0.000 0.294 189 V C -0.978 174.818 176.094 -0.497 0.000 1.022 189 V CA -0.953 61.168 62.300 -0.299 0.000 0.850 189 V CB 1.565 33.181 31.823 -0.344 0.000 0.992 189 V HN 0.567 nan 8.190 nan 0.000 0.426 190 L N 5.240 126.039 121.223 -0.707 0.000 2.287 190 L HA 0.632 4.970 4.340 -0.003 0.000 0.287 190 L C -0.325 176.200 176.870 -0.575 0.000 1.022 190 L CA 0.083 54.455 54.840 -0.781 0.000 0.814 190 L CB 1.140 42.468 42.059 -1.219 0.000 1.217 190 L HN 0.663 nan 8.230 nan 0.000 0.420 191 K N 4.015 124.156 120.400 -0.431 0.000 2.292 191 K HA 0.704 5.022 4.320 -0.003 0.000 0.257 191 K C -1.760 174.572 176.600 -0.448 0.000 0.940 191 K CA -0.730 55.317 56.287 -0.400 0.000 0.811 191 K CB 1.774 34.151 32.500 -0.205 0.000 1.120 191 K HN 0.473 nan 8.250 nan 0.000 0.428 192 V N 4.280 123.831 119.914 -0.606 0.000 2.376 192 V HA 0.363 4.481 4.120 -0.003 0.000 0.287 192 V C -0.738 174.960 176.094 -0.661 0.000 1.015 192 V CA -0.677 61.163 62.300 -0.766 0.000 0.834 192 V CB 1.224 32.544 31.823 -0.839 0.000 1.001 192 V HN 0.836 nan 8.190 nan 0.000 0.428 193 E N 5.862 125.454 120.200 -1.013 0.000 2.369 193 E HA 0.486 4.834 4.350 -0.003 0.000 0.270 193 E C -2.798 173.435 176.600 -0.611 0.000 0.909 193 E CA -2.207 53.745 56.400 -0.746 0.000 0.775 193 E CB 3.194 32.463 29.700 -0.718 0.000 1.270 193 E HN 0.370 nan 8.360 nan 0.000 0.445 194 P HA 0.058 nan 4.420 nan 0.000 0.271 194 P C -0.599 176.597 177.300 -0.173 0.000 1.216 194 P CA -0.414 62.365 63.100 -0.535 0.000 0.776 194 P CB 0.628 32.073 31.700 -0.424 0.000 0.881 195 L N 6.624 127.767 121.223 -0.134 0.000 2.439 195 L HA 0.157 4.495 4.340 -0.003 0.000 0.269 195 L C -0.987 175.894 176.870 0.018 0.000 1.179 195 L CA -1.584 53.300 54.840 0.073 0.000 0.828 195 L CB -0.869 41.224 42.059 0.057 0.000 1.106 195 L HN 0.327 nan 8.230 nan 0.000 0.467 196 P HA -0.210 nan 4.420 nan 0.000 0.217 196 P C 0.480 177.779 177.300 -0.001 0.000 1.162 196 P CA 1.546 64.661 63.100 0.025 0.000 0.901 196 P CB 0.056 31.775 31.700 0.031 0.000 0.793 197 D N -1.819 118.582 120.400 0.001 0.000 2.338 197 D HA 0.088 4.726 4.640 -0.003 0.000 0.239 197 D C 1.124 177.406 176.300 -0.029 0.000 1.095 197 D CA 0.533 54.528 54.000 -0.009 0.000 0.888 197 D CB -1.407 39.393 40.800 0.001 0.000 0.899 197 D HN 0.227 nan 8.370 nan 0.000 0.525 198 G N 0.067 108.834 108.800 -0.054 0.000 2.321 198 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.287 198 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.287 198 G C 0.777 175.624 174.900 -0.089 0.000 1.018 198 G CA 0.630 45.673 45.100 -0.096 0.000 0.855 198 G HN 0.488 nan 8.290 nan 0.000 0.507 199 S N -0.966 114.694 115.700 -0.067 0.000 2.557 199 S HA 0.578 5.046 4.470 -0.003 0.000 0.223 199 S C 1.261 175.835 174.600 -0.042 0.000 0.969 199 S CA 1.105 59.282 58.200 -0.037 0.000 0.927 199 S CB -0.066 63.132 63.200 -0.004 0.000 0.806 199 S HN 2.068 nan 8.310 nan 0.000 0.489 200 G N -0.295 108.432 108.800 -0.121 0.000 2.404 200 G HA2 0.352 4.310 3.960 -0.003 0.000 0.253 200 G HA3 0.352 4.310 3.960 -0.003 0.000 0.253 200 G C -1.967 172.740 174.900 -0.321 0.000 1.253 200 G CA -0.835 44.195 45.100 -0.116 0.000 0.917 200 G HN 0.402 nan 8.290 nan 0.000 0.480 201 H N -1.283 117.726 119.070 -0.102 0.000 2.928 201 H HA 0.688 5.242 4.556 -0.003 0.000 0.371 201 H C -0.882 174.489 175.328 0.073 0.000 1.186 201 H CA -0.399 55.565 56.048 -0.140 0.000 1.134 201 H CB 1.918 31.492 29.762 -0.314 0.000 1.824 201 H HN 0.682 nan 8.280 nan 0.000 0.554 202 F N -0.066 119.960 119.950 0.125 0.000 2.492 202 F HA 0.681 5.206 4.527 -0.002 0.000 0.327 202 F C -1.558 174.296 175.800 0.090 0.000 1.079 202 F CA -1.336 56.670 58.000 0.010 0.000 0.967 202 F CB 0.765 39.614 39.000 -0.252 0.000 1.169 202 F HN 0.188 nan 8.300 nan 0.000 0.472 203 F N 2.350 122.382 119.950 0.137 0.000 2.411 203 F HA 0.399 4.924 4.527 -0.004 0.000 0.352 203 F C -0.261 175.645 175.800 0.176 0.000 1.123 203 F CA -0.812 57.284 58.000 0.160 0.000 1.044 203 F CB 1.470 40.633 39.000 0.271 0.000 1.135 203 F HN 0.589 nan 8.300 nan 0.000 0.461 204 N N 3.625 122.464 118.700 0.232 0.000 2.479 204 N HA 0.426 5.164 4.740 -0.003 0.000 0.261 204 N C -1.838 173.564 175.510 -0.180 0.000 0.979 204 N CA -0.464 52.657 53.050 0.118 0.000 0.930 204 N CB 1.040 39.706 38.487 0.298 0.000 1.172 204 N HN 0.494 nan 8.380 nan 0.000 0.499 205 L N 2.939 123.936 121.223 -0.377 0.000 2.272 205 L HA 0.604 4.942 4.340 -0.003 0.000 0.289 205 L C -0.494 176.195 176.870 -0.302 0.000 1.032 205 L CA -0.185 54.319 54.840 -0.559 0.000 0.810 205 L CB 1.253 42.669 42.059 -1.073 0.000 1.205 205 L HN 0.505 nan 8.230 nan 0.000 0.422 206 S N 4.590 120.152 115.700 -0.229 0.000 2.456 206 S HA 0.728 5.196 4.470 -0.003 0.000 0.316 206 S C -1.011 173.550 174.600 -0.065 0.000 1.089 206 S CA -0.576 57.554 58.200 -0.117 0.000 1.101 206 S CB 1.001 64.149 63.200 -0.087 0.000 0.995 206 S HN 0.436 nan 8.310 nan 0.000 0.468 207 V N 6.259 126.155 119.914 -0.030 0.000 2.334 207 V HA 0.479 4.597 4.120 -0.003 0.000 0.281 207 V C -0.426 175.684 176.094 0.027 0.000 1.016 207 V CA -0.546 61.764 62.300 0.016 0.000 0.832 207 V CB 1.148 32.984 31.823 0.022 0.000 0.999 207 V HN 0.897 nan 8.190 nan 0.000 0.439 208 Q N 3.620 123.448 119.800 0.045 0.000 2.365 208 Q HA 0.540 4.878 4.340 -0.003 0.000 0.269 208 Q C -0.627 175.404 176.000 0.051 0.000 1.061 208 Q CA -0.485 55.345 55.803 0.045 0.000 0.816 208 Q CB 2.748 31.516 28.738 0.049 0.000 1.325 208 Q HN 0.773 nan 8.270 nan 0.000 0.446 209 N N 1.065 119.790 118.700 0.041 0.000 2.594 209 N HA 0.154 4.892 4.740 -0.003 0.000 0.280 209 N C -0.156 175.373 175.510 0.032 0.000 1.156 209 N CA -0.085 52.988 53.050 0.040 0.000 0.831 209 N CB 0.676 39.185 38.487 0.038 0.000 1.379 209 N HN 0.396 nan 8.380 nan 0.000 0.536 210 K N 1.927 122.346 120.400 0.032 0.000 2.211 210 K HA -0.006 4.312 4.320 -0.003 0.000 0.203 210 K C 1.402 178.016 176.600 0.022 0.000 1.050 210 K CA 0.930 57.232 56.287 0.026 0.000 0.945 210 K CB 0.137 32.653 32.500 0.026 0.000 0.732 210 K HN 0.586 nan 8.250 nan 0.000 0.451 211 L N 0.900 122.137 121.223 0.023 0.000 2.191 211 L HA -0.102 4.236 4.340 -0.003 0.000 0.212 211 L C 2.056 178.937 176.870 0.018 0.000 1.103 211 L CA 1.078 55.930 54.840 0.020 0.000 0.769 211 L CB -0.446 41.625 42.059 0.021 0.000 0.908 211 L HN 0.279 nan 8.230 nan 0.000 0.438 212 I N -4.693 115.889 120.570 0.020 0.000 4.050 212 I HA 0.201 4.369 4.170 -0.003 0.000 0.327 212 I C 0.578 176.705 176.117 0.017 0.000 1.473 212 I CA -0.352 60.959 61.300 0.018 0.000 1.124 212 I CB 0.024 38.036 38.000 0.019 0.000 1.129 212 I HN 0.251 nan 8.210 nan 0.000 0.428 213 N N 1.988 120.698 118.700 0.017 0.000 2.738 213 N HA -0.205 4.533 4.740 -0.003 0.000 0.249 213 N C -0.685 174.835 175.510 0.015 0.000 1.047 213 N CA 0.089 53.148 53.050 0.015 0.000 0.707 213 N CB -0.422 38.072 38.487 0.012 0.000 0.937 213 N HN 0.479 nan 8.380 nan 0.000 0.545 214 L N 1.430 122.665 121.223 0.019 0.000 2.307 214 L HA 0.551 4.889 4.340 -0.003 0.000 0.282 214 L C -0.451 176.431 176.870 0.019 0.000 1.051 214 L CA 0.048 54.899 54.840 0.019 0.000 0.804 214 L CB 1.472 43.546 42.059 0.025 0.000 1.197 214 L HN 0.202 nan 8.230 nan 0.000 0.431 215 D N 4.113 124.521 120.400 0.013 0.000 2.445 215 D HA 0.198 4.836 4.640 -0.003 0.000 0.236 215 D C -1.227 175.074 176.300 0.002 0.000 1.315 215 D CA -0.185 53.821 54.000 0.009 0.000 0.924 215 D CB 0.707 41.511 40.800 0.007 0.000 1.447 215 D HN 0.698 nan 8.370 nan 0.000 0.532 216 E N 1.389 121.589 120.200 -0.000 0.000 2.235 216 E HA 0.546 4.894 4.350 -0.003 0.000 0.265 216 E C -0.771 175.815 176.600 -0.023 0.000 0.940 216 E CA -1.051 55.344 56.400 -0.008 0.000 0.819 216 E CB 2.087 31.787 29.700 -0.001 0.000 1.206 216 E HN 0.185 nan 8.360 nan 0.000 0.409 217 N N 0.999 119.684 118.700 -0.025 0.000 2.336 217 N HA 0.406 5.144 4.740 -0.003 0.000 0.290 217 N C -1.828 173.671 175.510 -0.018 0.000 1.058 217 N CA -0.380 52.649 53.050 -0.036 0.000 0.865 217 N CB 1.241 39.709 38.487 -0.030 0.000 1.581 217 N HN 0.365 nan 8.380 nan 0.000 0.480 218 I N 2.749 123.297 120.570 -0.036 0.000 2.439 218 I HA 0.292 4.460 4.170 -0.003 0.000 0.285 218 I C -1.314 174.857 176.117 0.091 0.000 1.021 218 I CA -0.938 60.379 61.300 0.028 0.000 1.091 218 I CB 1.460 39.469 38.000 0.014 0.000 1.242 218 I HN 0.514 nan 8.210 nan 0.000 0.439 219 Y N 7.586 127.900 120.300 0.024 0.000 2.387 219 Y HA 0.784 5.332 4.550 -0.003 0.000 0.336 219 Y C -1.088 174.893 175.900 0.134 0.000 1.067 219 Y CA -0.825 57.307 58.100 0.052 0.000 1.114 219 Y CB 1.607 40.032 38.460 -0.059 0.000 1.208 219 Y HN 0.535 nan 8.280 nan 0.000 0.458 220 I N 9.077 129.450 120.570 -0.328 0.000 2.627 220 I HA 0.408 4.576 4.170 -0.003 0.000 0.288 220 I C -2.846 173.131 176.117 -0.232 0.000 1.202 220 I CA -2.452 58.742 61.300 -0.178 0.000 1.050 220 I CB 2.597 40.604 38.000 0.012 0.000 1.264 220 I HN 0.470 nan 8.210 nan 0.000 0.429 221 P HA 0.241 nan 4.420 nan 0.000 0.284 221 P C -1.297 176.038 177.300 0.058 0.000 1.253 221 P CA -0.248 62.857 63.100 0.008 0.000 0.800 221 P CB 1.894 33.644 31.700 0.083 0.000 0.961 222 V N 3.072 123.069 119.914 0.139 0.000 2.409 222 V HA 0.223 4.341 4.120 -0.003 0.000 0.290 222 V C 1.053 177.249 176.094 0.169 0.000 1.017 222 V CA -0.510 61.874 62.300 0.140 0.000 0.841 222 V CB 1.269 33.225 31.823 0.222 0.000 1.003 222 V HN 0.731 nan 8.190 nan 0.000 0.426 223 T N 1.204 115.831 114.554 0.123 0.000 2.734 223 T HA 0.091 4.439 4.350 -0.003 0.000 0.314 223 T C 1.205 175.993 174.700 0.147 0.000 1.057 223 T CA 0.088 62.253 62.100 0.108 0.000 1.047 223 T CB 0.864 69.782 68.868 0.083 0.000 0.991 223 T HN 0.670 nan 8.240 nan 0.000 0.540 224 K N 0.374 120.835 120.400 0.102 0.000 2.097 224 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 224 K C 2.414 179.110 176.600 0.160 0.000 1.049 224 K CA 1.222 57.581 56.287 0.120 0.000 0.933 224 K CB -0.795 31.742 32.500 0.062 0.000 0.717 224 K HN 0.734 nan 8.250 nan 0.000 0.442 225 A N 1.410 124.299 122.820 0.115 0.000 1.873 225 A HA -0.172 4.146 4.320 -0.003 0.000 0.215 225 A C 1.791 179.437 177.584 0.103 0.000 1.186 225 A CA 1.633 53.725 52.037 0.092 0.000 0.616 225 A CB -0.449 18.592 19.000 0.068 0.000 0.823 225 A HN 0.463 nan 8.150 nan 0.000 0.442 226 E N -1.481 118.799 120.200 0.133 0.000 2.150 226 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 226 E C 1.684 178.361 176.600 0.129 0.000 0.985 226 E CA 1.097 57.589 56.400 0.153 0.000 0.814 226 E CB -0.246 29.533 29.700 0.132 0.000 0.752 226 E HN 0.667 nan 8.360 nan 0.000 0.466 227 F N 1.359 121.321 119.950 0.019 0.000 2.186 227 F HA -0.084 4.440 4.527 -0.003 0.000 0.299 227 F C 2.244 178.012 175.800 -0.055 0.000 1.090 227 F CA 1.146 59.147 58.000 0.002 0.000 1.307 227 F CB -0.106 38.940 39.000 0.078 0.000 1.019 227 F HN -0.048 nan 8.300 nan 0.000 0.489 228 A N -0.599 122.288 122.820 0.112 0.000 1.969 228 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 228 A C 2.268 179.768 177.584 -0.140 0.000 1.169 228 A CA 1.671 53.713 52.037 0.008 0.000 0.635 228 A CB -1.240 17.789 19.000 0.047 0.000 0.810 228 A HN 0.226 nan 8.150 nan 0.000 0.445 229 V N 0.251 120.058 119.914 -0.178 0.000 2.343 229 V HA -0.251 3.867 4.120 -0.003 0.000 0.247 229 V C 2.548 178.375 176.094 -0.445 0.000 1.051 229 V CA 1.860 63.964 62.300 -0.326 0.000 1.036 229 V CB -0.722 30.826 31.823 -0.458 0.000 0.654 229 V HN 0.572 nan 8.190 nan 0.000 0.451 230 L N -0.548 120.367 121.223 -0.513 0.000 2.017 230 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 230 L C 2.518 178.829 176.870 -0.931 0.000 1.073 230 L CA 1.252 55.569 54.840 -0.871 0.000 0.745 230 L CB -0.741 40.707 42.059 -1.017 0.000 0.894 230 L HN 0.201 nan 8.230 nan 0.000 0.432 231 V N -0.755 118.787 119.914 -0.619 0.000 2.332 231 V HA -0.320 3.798 4.120 -0.003 0.000 0.248 231 V C 2.745 178.754 176.094 -0.142 0.000 1.055 231 V CA 2.123 64.234 62.300 -0.315 0.000 1.038 231 V CB -0.458 31.267 31.823 -0.165 0.000 0.651 231 V HN 0.472 nan 8.190 nan 0.000 0.450 232 S N -0.377 115.229 115.700 -0.157 0.000 2.368 232 S HA -0.153 4.315 4.470 -0.003 0.000 0.224 232 S C 2.110 176.699 174.600 -0.018 0.000 1.029 232 S CA 1.588 59.744 58.200 -0.073 0.000 0.988 232 S CB -0.284 62.851 63.200 -0.109 0.000 0.838 232 S HN 0.608 nan 8.310 nan 0.000 0.462 233 A N 1.062 123.820 122.820 -0.103 0.000 1.873 233 A HA 0.087 4.405 4.320 -0.003 0.000 0.215 233 A C 1.903 179.657 177.584 0.284 0.000 1.186 233 A CA 1.338 53.398 52.037 0.038 0.000 0.616 233 A CB -0.983 17.969 19.000 -0.079 0.000 0.823 233 A HN 0.580 nan 8.150 nan 0.000 0.442 234 F N 0.975 120.922 119.950 -0.005 0.000 2.126 234 F HA -0.144 4.381 4.527 -0.003 0.000 0.299 234 F C 2.286 178.091 175.800 0.007 0.000 1.096 234 F CA 0.903 58.900 58.000 -0.006 0.000 1.255 234 F CB -1.146 37.829 39.000 -0.040 0.000 0.997 234 F HN 0.274 nan 8.300 nan 0.000 0.479 235 N N -0.367 118.465 118.700 0.219 0.000 2.309 235 N HA -0.178 4.560 4.740 -0.003 0.000 0.182 235 N C 1.911 177.508 175.510 0.146 0.000 1.018 235 N CA 0.746 53.875 53.050 0.131 0.000 0.876 235 N CB -0.555 37.991 38.487 0.100 0.000 0.972 235 N HN 0.263 nan 8.380 nan 0.000 0.434 236 F N 1.338 121.330 119.950 0.070 0.000 2.128 236 F HA -0.025 4.500 4.527 -0.003 0.000 0.295 236 F C 2.218 178.110 175.800 0.154 0.000 1.100 236 F CA 0.767 58.819 58.000 0.088 0.000 1.260 236 F CB -0.644 38.370 39.000 0.023 0.000 1.009 236 F HN -0.230 nan 8.300 nan 0.000 0.476 237 V N 0.639 120.509 119.914 -0.073 0.000 2.667 237 V HA -0.235 3.883 4.120 -0.003 0.000 0.252 237 V C 2.356 178.404 176.094 -0.077 0.000 1.065 237 V CA 1.736 63.932 62.300 -0.173 0.000 1.083 237 V CB -0.307 31.521 31.823 0.009 0.000 0.692 237 V HN 0.552 nan 8.190 nan 0.000 0.468 238 M N 1.807 121.365 119.600 -0.071 0.000 2.352 238 M HA -0.136 4.341 4.480 -0.003 0.000 0.260 238 M C -0.173 176.025 176.300 -0.169 0.000 1.068 238 M CA 3.083 58.310 55.300 -0.122 0.000 1.082 238 M CB -1.632 30.893 32.600 -0.125 0.000 1.262 238 M HN 0.262 nan 8.290 nan 0.000 0.444 239 P HA -0.197 nan 4.420 nan 0.000 0.218 239 P C 0.982 178.165 177.300 -0.195 0.000 1.146 239 P CA 1.813 64.735 63.100 -0.296 0.000 0.813 239 P CB -0.473 31.035 31.700 -0.320 0.000 0.778 240 Y N -0.154 120.029 120.300 -0.196 0.000 2.337 240 Y HA -0.006 4.542 4.550 -0.003 0.000 0.293 240 Y C 2.694 178.567 175.900 -0.045 0.000 1.123 240 Y CA 0.651 58.624 58.100 -0.211 0.000 1.201 240 Y CB -1.163 36.981 38.460 -0.527 0.000 1.011 240 Y HN -0.200 nan 8.280 nan 0.000 0.545 241 L N -0.507 120.742 121.223 0.044 0.000 2.275 241 L HA -0.171 4.167 4.340 -0.003 0.000 0.215 241 L C 1.633 178.501 176.870 -0.004 0.000 1.119 241 L CA 1.102 55.939 54.840 -0.005 0.000 0.790 241 L CB -0.466 41.547 42.059 -0.076 0.000 0.919 241 L HN 0.315 nan 8.230 nan 0.000 0.443 242 L N -0.641 120.581 121.223 -0.001 0.000 2.567 242 L HA 0.174 4.512 4.340 -0.003 0.000 0.225 242 L C 1.556 178.582 176.870 0.259 0.000 1.119 242 L CA 0.533 55.395 54.840 0.038 0.000 0.871 242 L CB -0.221 41.717 42.059 -0.202 0.000 1.036 242 L HN 0.447 nan 8.230 nan 0.000 0.459 243 G N -1.100 107.889 108.800 0.315 0.000 2.162 243 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.260 243 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.260 243 G C 0.370 175.431 174.900 0.268 0.000 0.976 243 G CA 0.226 45.546 45.100 0.367 0.000 0.655 243 G HN 0.353 nan 8.290 nan 0.000 0.533 244 W N 0.740 122.029 121.300 -0.017 0.000 2.468 244 W HA 0.104 4.763 4.660 -0.003 0.000 0.262 244 W C 2.364 178.747 176.519 -0.227 0.000 1.241 244 W CA 1.399 58.668 57.345 -0.127 0.000 1.232 244 W CB -0.719 28.668 29.460 -0.122 0.000 1.124 244 W HN 0.851 nan 8.180 nan 0.000 0.597 245 H N -2.789 116.193 119.070 -0.147 0.000 2.395 245 H HA -0.041 4.513 4.556 -0.003 0.000 0.299 245 H C 2.112 177.330 175.328 -0.183 0.000 1.070 245 H CA 1.874 57.759 56.048 -0.270 0.000 1.356 245 H CB -1.029 28.480 29.762 -0.422 0.000 1.401 245 H HN 0.002 nan 8.280 nan 0.000 0.524 246 T N -2.084 112.002 114.554 -0.781 0.000 3.007 246 T HA 0.133 4.481 4.350 -0.003 0.000 0.270 246 T C 2.072 176.556 174.700 -0.359 0.000 1.107 246 T CA 0.564 62.340 62.100 -0.541 0.000 1.118 246 T CB -0.217 68.314 68.868 -0.561 0.000 0.889 246 T HN 0.552 nan 8.240 nan 0.000 0.506 247 A N 1.967 124.565 122.820 -0.370 0.000 1.861 247 A HA 0.243 4.561 4.320 -0.003 0.000 0.212 247 A C 2.581 179.703 177.584 -0.769 0.000 1.199 247 A CA 1.138 52.923 52.037 -0.420 0.000 0.613 247 A CB -0.890 17.854 19.000 -0.426 0.000 0.846 247 A HN 0.748 nan 8.150 nan 0.000 0.446 248 V N -1.449 117.943 119.914 -0.871 0.000 2.913 248 V HA -0.134 3.984 4.120 -0.003 0.000 0.260 248 V C 1.460 177.190 176.094 -0.606 0.000 1.098 248 V CA 2.050 63.630 62.300 -1.199 0.000 1.121 248 V CB -1.134 30.320 31.823 -0.614 0.000 0.714 248 V HN 0.414 nan 8.190 nan 0.000 0.487 249 N N 2.004 120.489 118.700 -0.358 0.000 2.396 249 N HA -0.070 4.668 4.740 -0.003 0.000 0.180 249 N C 1.815 177.268 175.510 -0.095 0.000 1.028 249 N CA 1.695 54.646 53.050 -0.165 0.000 0.893 249 N CB -0.130 38.283 38.487 -0.124 0.000 0.967 249 N HN 0.821 nan 8.380 nan 0.000 0.440 250 S N -0.784 114.853 115.700 -0.105 0.000 2.597 250 S HA 0.189 4.657 4.470 -0.003 0.000 0.224 250 S C 0.632 175.385 174.600 0.255 0.000 0.955 250 S CA -0.563 57.665 58.200 0.046 0.000 0.933 250 S CB -0.873 62.351 63.200 0.040 0.000 0.788 250 S HN 0.191 nan 8.310 nan 0.000 0.488 251 F N 2.299 122.226 119.950 -0.039 0.000 2.913 251 F HA 0.322 4.847 4.527 -0.003 0.000 0.293 251 F C 0.875 176.662 175.800 -0.022 0.000 1.223 251 F CA -0.778 57.202 58.000 -0.034 0.000 1.393 251 F CB 0.013 38.993 39.000 -0.034 0.000 1.102 251 F HN 0.069 nan 8.300 nan 0.000 0.524 252 K N 1.291 121.783 120.400 0.153 0.000 2.098 252 K HA 0.187 4.505 4.320 -0.003 0.000 0.261 252 K C -1.145 175.483 176.600 0.046 0.000 0.987 252 K CA -1.619 54.716 56.287 0.080 0.000 0.916 252 K CB 0.763 33.294 32.500 0.053 0.000 1.039 252 K HN -0.058 nan 8.250 nan 0.000 0.455 253 P HA -0.197 nan 4.420 nan 0.000 0.221 253 P C -0.336 176.968 177.300 0.008 0.000 1.145 253 P CA 1.258 64.365 63.100 0.011 0.000 0.795 253 P CB 0.202 31.908 31.700 0.010 0.000 0.775 269 E N -0.260 119.928 120.200 -0.019 0.000 3.365 269 E HA -0.339 4.009 4.350 -0.003 0.000 0.433 269 E C 0.981 177.570 176.600 -0.018 0.000 1.581 269 E CA 2.423 58.810 56.400 -0.022 0.000 1.316 269 E CB -1.585 28.097 29.700 -0.030 0.000 1.452 269 E HN 0.638 nan 8.360 nan 0.000 0.452 270 L N 0.743 121.955 121.223 -0.019 0.000 2.263 270 L HA -0.128 4.210 4.340 -0.003 0.000 0.216 270 L C 1.399 178.263 176.870 -0.011 0.000 1.111 270 L CA 1.138 55.969 54.840 -0.016 0.000 0.773 270 L CB -0.548 41.502 42.059 -0.016 0.000 0.906 270 L HN 0.303 nan 8.230 nan 0.000 0.439 271 E N 0.000 120.194 120.200 -0.010 0.000 2.725 271 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 271 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 271 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 271 E HN 0.000 nan 8.360 nan 0.000 0.440