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 1ibt_1_B DATA FIRST_RESID 83 DATA SEQUENCE FTGVQGRVIG YDILRSPEVD KAKPLFTETQ WDGSELPIYD AKPLQDALVE DATA SEQUENCE YFGTEQDRRH YPAPGSFIVC ANKGVTAERP KNDADMKPGQ GYGVWSAIAI DATA SEQUENCE SFAKDPTKDS SMFVEDAGVW ETPNEDELLE YLEGRRKAMA KSIAECGQDA DATA SEQUENCE HASFESSWIG FAYTMMEPGQ IGNAITVAPY VSLPIDSIPG GSILTPDKDM DATA SEQUENCE EIMENLTMPE WLEKMGYKSL SANNALKY 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.998 175.800 0.330 0.000 0.967 83 F CA 0.000 58.152 58.000 0.254 0.000 1.383 83 F CB 0.000 39.087 39.000 0.144 0.000 1.145 84 T N 1.123 115.920 114.554 0.405 0.000 2.985 84 T HA 0.615 4.965 4.350 0.000 0.000 0.315 84 T C 0.117 174.958 174.700 0.235 0.000 1.001 84 T CA -0.551 61.741 62.100 0.319 0.000 1.016 84 T CB 1.378 70.359 68.868 0.189 0.000 0.993 84 T HN 0.948 nan 8.240 nan 0.000 0.454 85 G N 0.994 109.913 108.800 0.199 0.000 3.134 85 G HA2 0.446 4.406 3.960 0.000 0.000 0.158 85 G HA3 0.446 4.406 3.960 0.000 0.000 0.158 85 G C 1.491 176.454 174.900 0.105 0.000 1.334 85 G CA -0.036 45.144 45.100 0.132 0.000 1.001 85 G HN 0.653 nan 8.290 nan 0.000 0.600 86 V N -1.681 118.275 119.914 0.070 0.000 2.867 86 V HA -0.075 4.045 4.120 0.000 0.000 0.260 86 V C 1.873 178.001 176.094 0.058 0.000 1.099 86 V CA 2.188 64.521 62.300 0.054 0.000 1.122 86 V CB -0.845 30.997 31.823 0.032 0.000 0.708 86 V HN 0.555 nan 8.190 nan 0.000 0.490 87 Q N 0.881 120.724 119.800 0.072 0.000 2.280 87 Q HA 0.447 4.787 4.340 0.000 0.000 0.201 87 Q C 0.923 176.979 176.000 0.092 0.000 0.890 87 Q CA 0.419 56.265 55.803 0.072 0.000 0.947 87 Q CB 0.846 29.627 28.738 0.070 0.000 1.081 87 Q HN 0.778 nan 8.270 nan 0.000 0.502 88 G N 0.134 109.000 108.800 0.109 0.000 2.569 88 G HA2 0.746 4.706 3.960 0.000 0.000 0.300 88 G HA3 0.746 4.706 3.960 0.000 0.000 0.300 88 G C -1.091 173.864 174.900 0.092 0.000 1.269 88 G CA -0.625 44.551 45.100 0.126 0.000 0.959 88 G HN -0.023 nan 8.290 nan 0.000 0.478 89 R N -0.875 119.668 120.500 0.071 0.000 2.771 89 R HA 0.610 4.950 4.340 0.000 0.000 0.274 89 R C -1.403 174.913 176.300 0.025 0.000 0.987 89 R CA -0.736 55.384 56.100 0.034 0.000 0.908 89 R CB 2.840 33.128 30.300 -0.020 0.000 1.213 89 R HN 0.360 nan 8.270 nan 0.000 0.468 90 V N 3.584 123.517 119.914 0.030 0.000 2.495 90 V HA 0.409 4.529 4.120 0.000 0.000 0.298 90 V C 0.380 176.432 176.094 -0.070 0.000 1.031 90 V CA -0.847 61.462 62.300 0.014 0.000 0.871 90 V CB 1.757 33.650 31.823 0.117 0.000 0.988 90 V HN 0.612 nan 8.190 nan 0.000 0.432 91 I N 4.150 124.634 120.570 -0.143 0.000 2.683 91 I HA 0.348 4.518 4.170 0.000 0.000 0.286 91 I C 1.497 177.499 176.117 -0.191 0.000 1.175 91 I CA 1.541 62.700 61.300 -0.235 0.000 1.429 91 I CB 0.375 38.188 38.000 -0.311 0.000 1.371 91 I HN 0.981 nan 8.210 nan 0.000 0.569 92 G N 4.655 113.330 108.800 -0.209 0.000 2.284 92 G HA2 -0.362 3.598 3.960 0.000 0.000 0.230 92 G HA3 -0.362 3.598 3.960 0.000 0.000 0.230 92 G C 0.425 175.216 174.900 -0.181 0.000 1.021 92 G CA 0.628 45.622 45.100 -0.177 0.000 0.619 92 G HN 0.643 nan 8.290 nan 0.000 0.510 93 Y N 0.671 120.767 120.300 -0.340 0.000 2.583 93 Y HA 0.331 4.881 4.550 -0.000 0.000 0.270 93 Y C 2.248 177.919 175.900 -0.382 0.000 1.113 93 Y CA 1.616 59.450 58.100 -0.444 0.000 1.307 93 Y CB 0.279 38.388 38.460 -0.586 0.000 1.369 93 Y HN 0.112 nan 8.280 nan 0.000 0.506 94 D N 1.027 121.287 120.400 -0.234 0.000 2.183 94 D HA 0.070 4.710 4.640 0.000 0.000 0.205 94 D C 0.237 176.399 176.300 -0.230 0.000 0.962 94 D CA 1.410 55.255 54.000 -0.259 0.000 0.849 94 D CB 0.436 41.171 40.800 -0.109 0.000 0.978 94 D HN 0.391 nan 8.370 nan 0.000 0.488 95 I N -3.120 117.322 120.570 -0.214 0.000 2.740 95 I HA 0.280 4.450 4.170 0.000 0.000 0.303 95 I C -0.260 175.698 176.117 -0.266 0.000 1.044 95 I CA -0.977 60.185 61.300 -0.231 0.000 1.064 95 I CB 2.414 40.266 38.000 -0.248 0.000 1.249 95 I HN -0.306 nan 8.210 nan 0.000 0.433 96 L N 1.806 122.877 121.223 -0.254 0.000 3.839 96 L HA -0.204 4.136 4.340 0.000 0.000 0.416 96 L C 0.870 177.637 176.870 -0.171 0.000 1.195 96 L CA 1.163 55.862 54.840 -0.236 0.000 0.946 96 L CB -1.735 40.070 42.059 -0.423 0.000 1.891 96 L HN 0.917 nan 8.230 nan 0.000 0.963 97 R N 0.151 120.545 120.500 -0.176 0.000 2.566 97 R HA 0.112 4.452 4.340 0.000 0.000 0.273 97 R C 0.583 176.822 176.300 -0.102 0.000 0.981 97 R CA 0.926 56.920 56.100 -0.176 0.000 1.091 97 R CB 0.479 30.640 30.300 -0.230 0.000 0.924 97 R HN 0.301 nan 8.270 nan 0.000 0.411 98 S N 4.570 120.213 115.700 -0.095 0.000 2.523 98 S HA 0.209 4.679 4.470 0.000 0.000 0.275 98 S C -1.636 172.951 174.600 -0.021 0.000 1.281 98 S CA -1.758 56.422 58.200 -0.033 0.000 1.050 98 S CB 1.346 64.533 63.200 -0.022 0.000 0.937 98 S HN 0.574 nan 8.310 nan 0.000 0.492 99 P HA -0.111 nan 4.420 nan 0.000 0.216 99 P C 0.988 178.314 177.300 0.043 0.000 1.153 99 P CA 1.049 64.160 63.100 0.019 0.000 0.858 99 P CB 0.116 31.834 31.700 0.030 0.000 0.789 100 E N -0.677 119.560 120.200 0.062 0.000 2.171 100 E HA -0.142 4.208 4.350 0.000 0.000 0.197 100 E C 1.995 178.684 176.600 0.149 0.000 0.997 100 E CA 0.814 57.275 56.400 0.102 0.000 0.810 100 E CB -1.454 28.312 29.700 0.110 0.000 0.738 100 E HN 0.076 nan 8.360 nan 0.000 0.467 101 V N 1.432 121.411 119.914 0.109 0.000 2.237 101 V HA -0.260 3.860 4.120 0.000 0.000 0.245 101 V C 1.715 177.928 176.094 0.197 0.000 1.046 101 V CA 2.182 64.579 62.300 0.162 0.000 1.007 101 V CB -0.419 31.358 31.823 -0.076 0.000 0.638 101 V HN 0.265 nan 8.190 nan 0.000 0.445 102 D N -0.275 120.175 120.400 0.084 0.000 2.224 102 D HA -0.114 4.526 4.640 0.000 0.000 0.205 102 D C 2.081 178.443 176.300 0.103 0.000 0.965 102 D CA 0.885 54.931 54.000 0.076 0.000 0.852 102 D CB -0.090 40.722 40.800 0.019 0.000 0.947 102 D HN 0.455 nan 8.370 nan 0.000 0.494 103 K N 0.857 121.318 120.400 0.102 0.000 2.432 103 K HA 0.109 4.429 4.320 0.000 0.000 0.196 103 K C 0.927 177.609 176.600 0.136 0.000 1.038 103 K CA -0.177 56.170 56.287 0.100 0.000 0.986 103 K CB 0.337 32.885 32.500 0.081 0.000 0.782 103 K HN -0.012 nan 8.250 nan 0.000 0.485 104 A N 1.820 124.760 122.820 0.201 0.000 2.466 104 A HA 0.157 4.477 4.320 0.000 0.000 0.238 104 A C -0.139 177.593 177.584 0.247 0.000 1.074 104 A CA 0.195 52.382 52.037 0.250 0.000 0.774 104 A CB 0.287 19.504 19.000 0.362 0.000 1.015 104 A HN -0.009 nan 8.150 nan 0.000 0.498 105 K N 1.331 121.820 120.400 0.149 0.000 2.378 105 K HA 0.556 4.876 4.320 0.000 0.000 0.252 105 K C -2.801 173.674 176.600 -0.209 0.000 0.931 105 K CA -2.062 54.235 56.287 0.018 0.000 0.794 105 K CB 1.767 34.272 32.500 0.008 0.000 1.181 105 K HN 0.500 nan 8.250 nan 0.000 0.425 106 P HA 0.090 nan 4.420 nan 0.000 0.276 106 P C 0.345 177.382 177.300 -0.439 0.000 1.230 106 P CA -0.162 62.402 63.100 -0.893 0.000 0.776 106 P CB 0.827 32.000 31.700 -0.879 0.000 0.888 107 L N 2.289 123.262 121.223 -0.416 0.000 2.156 107 L HA -0.012 4.328 4.340 0.000 0.000 0.208 107 L C 1.015 177.959 176.870 0.123 0.000 1.095 107 L CA 1.486 56.270 54.840 -0.093 0.000 0.770 107 L CB -0.580 41.473 42.059 -0.010 0.000 0.914 107 L HN 0.519 nan 8.230 nan 0.000 0.439 108 F N -3.092 116.718 119.950 -0.233 0.000 3.569 108 F HA 0.464 4.991 4.527 0.000 0.000 0.328 108 F C -0.854 174.841 175.800 -0.175 0.000 1.077 108 F CA -1.146 56.753 58.000 -0.168 0.000 0.832 108 F CB 0.885 39.816 39.000 -0.116 0.000 1.588 108 F HN -0.263 nan 8.300 nan 0.000 0.482 109 T N -1.788 112.837 114.554 0.119 0.000 2.900 109 T HA 0.685 5.036 4.350 0.000 0.000 0.295 109 T C -1.550 173.244 174.700 0.157 0.000 1.044 109 T CA -0.535 61.555 62.100 -0.018 0.000 0.995 109 T CB 2.426 71.289 68.868 -0.008 0.000 1.072 109 T HN 0.947 nan 8.240 nan 0.000 0.473 110 E N 0.909 121.157 120.200 0.080 0.000 2.266 110 E HA 0.484 4.834 4.350 0.000 0.000 0.268 110 E C -0.582 176.062 176.600 0.073 0.000 0.879 110 E CA -0.817 55.662 56.400 0.131 0.000 0.762 110 E CB 1.886 31.684 29.700 0.164 0.000 1.199 110 E HN 0.776 nan 8.360 nan 0.000 0.422 111 T N 3.066 117.660 114.554 0.067 0.000 2.926 111 T HA 0.076 4.426 4.350 0.000 0.000 0.307 111 T C -0.002 174.733 174.700 0.058 0.000 1.059 111 T CA -0.086 62.039 62.100 0.042 0.000 1.122 111 T CB 0.583 69.474 68.868 0.038 0.000 0.972 111 T HN 0.414 nan 8.240 nan 0.000 0.545 112 Q N 1.705 121.517 119.800 0.021 0.000 2.587 112 Q HA 0.315 4.655 4.340 0.000 0.000 0.293 112 Q C 1.104 177.083 176.000 -0.035 0.000 1.083 112 Q CA -1.225 54.619 55.803 0.068 0.000 0.792 112 Q CB 0.868 29.674 28.738 0.113 0.000 1.484 112 Q HN 0.834 nan 8.270 nan 0.000 0.446 113 W N 1.465 122.804 121.300 0.065 0.000 2.361 113 W HA -0.200 4.460 4.660 -0.000 0.000 0.270 113 W C 0.078 176.608 176.519 0.018 0.000 1.210 113 W CA 1.908 59.280 57.345 0.045 0.000 1.174 113 W CB -0.569 28.928 29.460 0.062 0.000 1.131 113 W HN 0.858 nan 8.180 nan 0.000 0.575 114 D N -0.840 118.973 120.400 -0.979 0.000 2.366 114 D HA 0.172 4.812 4.640 0.000 0.000 0.205 114 D C 1.746 177.810 176.300 -0.393 0.000 1.022 114 D CA 0.816 54.286 54.000 -0.883 0.000 0.868 114 D CB -0.659 39.351 40.800 -1.318 0.000 0.953 114 D HN 0.219 nan 8.370 nan 0.000 0.514 115 G N 0.617 109.246 108.800 -0.286 0.000 2.215 115 G HA2 -0.137 3.823 3.960 0.000 0.000 0.198 115 G HA3 -0.137 3.823 3.960 0.000 0.000 0.198 115 G C -0.022 174.798 174.900 -0.135 0.000 1.047 115 G CA 0.106 45.117 45.100 -0.148 0.000 0.747 115 G HN 0.742 nan 8.290 nan 0.000 0.495 116 S N -0.783 114.824 115.700 -0.155 0.000 2.537 116 S HA 0.736 5.206 4.470 0.000 0.000 0.301 116 S C -0.332 174.239 174.600 -0.048 0.000 1.092 116 S CA -0.891 57.249 58.200 -0.100 0.000 1.048 116 S CB 2.572 65.700 63.200 -0.120 0.000 1.053 116 S HN 0.110 nan 8.310 nan 0.000 0.501 117 E N 2.017 122.202 120.200 -0.025 0.000 1.963 117 E HA 0.201 4.551 4.350 0.000 0.000 0.274 117 E C -0.623 175.976 176.600 -0.002 0.000 1.061 117 E CA -0.557 55.839 56.400 -0.008 0.000 0.847 117 E CB 0.752 30.447 29.700 -0.007 0.000 1.083 117 E HN 0.660 nan 8.360 nan 0.000 0.402 118 L N 6.682 127.912 121.223 0.012 0.000 2.623 118 L HA 0.131 4.471 4.340 0.000 0.000 0.281 118 L C -2.172 174.664 176.870 -0.057 0.000 1.150 118 L CA -1.074 53.779 54.840 0.022 0.000 0.965 118 L CB -0.081 42.017 42.059 0.065 0.000 1.303 118 L HN 0.141 nan 8.230 nan 0.000 0.467 119 P HA 0.054 nan 4.420 nan 0.000 0.268 119 P C -0.884 176.196 177.300 -0.367 0.000 1.208 119 P CA 0.059 63.017 63.100 -0.236 0.000 0.777 119 P CB 0.917 32.528 31.700 -0.149 0.000 0.875 120 I N 2.138 122.269 120.570 -0.733 0.000 2.582 120 I HA 0.383 4.553 4.170 0.000 0.000 0.292 120 I C -0.162 175.445 176.117 -0.850 0.000 1.066 120 I CA -0.837 60.022 61.300 -0.736 0.000 1.053 120 I CB 1.343 38.655 38.000 -1.147 0.000 1.241 120 I HN 0.351 nan 8.210 nan 0.000 0.421 121 Y N 1.662 121.559 120.300 -0.672 0.000 2.634 121 Y HA 0.387 4.937 4.550 0.000 0.000 0.340 121 Y C -0.048 175.636 175.900 -0.361 0.000 1.058 121 Y CA -1.125 56.594 58.100 -0.634 0.000 1.081 121 Y CB 1.153 38.857 38.460 -1.260 0.000 1.295 121 Y HN 0.485 nan 8.280 nan 0.000 0.487 122 D N 0.074 120.470 120.400 -0.007 0.000 2.256 122 D HA 0.483 5.123 4.640 0.000 0.000 0.250 122 D C 0.276 176.704 176.300 0.213 0.000 1.093 122 D CA -0.024 54.025 54.000 0.083 0.000 0.882 122 D CB 1.447 42.313 40.800 0.110 0.000 1.185 122 D HN 0.675 nan 8.370 nan 0.000 0.437 123 A N 3.692 126.626 122.820 0.190 0.000 2.252 123 A HA -0.016 4.304 4.320 0.000 0.000 0.207 123 A C 1.839 179.529 177.584 0.176 0.000 1.194 123 A CA 0.379 52.571 52.037 0.258 0.000 0.809 123 A CB -0.357 18.697 19.000 0.091 0.000 0.814 123 A HN 0.559 nan 8.150 nan 0.000 0.482 124 K N 1.105 121.613 120.400 0.180 0.000 2.074 124 K HA -0.113 4.207 4.320 0.000 0.000 0.209 124 K C -1.044 175.652 176.600 0.161 0.000 1.048 124 K CA 2.053 58.446 56.287 0.176 0.000 0.926 124 K CB -1.144 31.475 32.500 0.198 0.000 0.713 124 K HN 0.346 nan 8.250 nan 0.000 0.444 125 P HA -0.172 nan 4.420 nan 0.000 0.214 125 P C 1.060 178.374 177.300 0.024 0.000 1.163 125 P CA 1.106 64.270 63.100 0.106 0.000 0.889 125 P CB 0.015 31.788 31.700 0.123 0.000 0.790 126 L N -0.817 120.389 121.223 -0.029 0.000 2.083 126 L HA -0.187 4.153 4.340 0.000 0.000 0.209 126 L C 2.472 179.285 176.870 -0.095 0.000 1.083 126 L CA 1.829 56.607 54.840 -0.104 0.000 0.752 126 L CB -1.677 40.290 42.059 -0.154 0.000 0.899 126 L HN 0.060 nan 8.230 nan 0.000 0.433 127 Q N -0.987 118.759 119.800 -0.091 0.000 2.049 127 Q HA -0.176 4.164 4.340 0.000 0.000 0.198 127 Q C 1.820 177.795 176.000 -0.041 0.000 0.971 127 Q CA 1.435 57.118 55.803 -0.200 0.000 0.833 127 Q CB -0.174 28.280 28.738 -0.473 0.000 0.896 127 Q HN 0.422 nan 8.270 nan 0.000 0.434 128 D N 0.956 121.425 120.400 0.116 0.000 2.117 128 D HA -0.141 4.499 4.640 0.000 0.000 0.197 128 D C 1.802 178.158 176.300 0.092 0.000 0.987 128 D CA 1.342 55.454 54.000 0.186 0.000 0.829 128 D CB -0.268 40.635 40.800 0.172 0.000 0.961 128 D HN 0.281 nan 8.370 nan 0.000 0.460 129 A N 0.581 123.418 122.820 0.029 0.000 1.884 129 A HA -0.213 4.107 4.320 0.000 0.000 0.219 129 A C 2.143 179.699 177.584 -0.047 0.000 1.197 129 A CA 1.472 53.499 52.037 -0.017 0.000 0.637 129 A CB -1.004 17.947 19.000 -0.083 0.000 0.827 129 A HN 0.307 nan 8.150 nan 0.000 0.450 130 L N -0.191 120.964 121.223 -0.113 0.000 2.265 130 L HA -0.090 4.250 4.340 0.000 0.000 0.215 130 L C 2.214 179.011 176.870 -0.122 0.000 1.117 130 L CA 1.468 56.176 54.840 -0.221 0.000 0.782 130 L CB -0.128 41.729 42.059 -0.336 0.000 0.914 130 L HN 0.183 nan 8.230 nan 0.000 0.441 131 V N -0.973 118.948 119.914 0.012 0.000 2.488 131 V HA -0.139 3.981 4.120 0.000 0.000 0.246 131 V C 2.501 178.677 176.094 0.137 0.000 1.046 131 V CA 1.301 63.656 62.300 0.092 0.000 1.053 131 V CB -0.647 31.258 31.823 0.138 0.000 0.679 131 V HN 0.388 nan 8.190 nan 0.000 0.458 132 E N -0.293 120.007 120.200 0.166 0.000 2.058 132 E HA -0.235 4.115 4.350 0.000 0.000 0.194 132 E C 2.068 178.929 176.600 0.436 0.000 0.997 132 E CA 1.736 58.307 56.400 0.285 0.000 0.801 132 E CB -0.359 29.545 29.700 0.340 0.000 0.746 132 E HN 0.708 nan 8.360 nan 0.000 0.450 133 Y N 0.356 120.742 120.300 0.144 0.000 2.114 133 Y HA -0.108 4.442 4.550 -0.000 0.000 0.284 133 Y C 2.254 178.389 175.900 0.393 0.000 1.119 133 Y CA 1.423 59.633 58.100 0.184 0.000 1.108 133 Y CB -0.690 37.706 38.460 -0.107 0.000 0.995 133 Y HN -0.032 nan 8.280 nan 0.000 0.491 134 F N -0.101 119.927 119.950 0.130 0.000 2.259 134 F HA 0.111 4.638 4.527 0.000 0.000 0.298 134 F C 1.628 177.445 175.800 0.029 0.000 1.088 134 F CA 0.340 58.369 58.000 0.048 0.000 1.358 134 F CB -0.524 38.540 39.000 0.107 0.000 1.040 134 F HN 0.300 nan 8.300 nan 0.000 0.505 135 G N 0.608 109.544 108.800 0.227 0.000 2.698 135 G HA2 -0.155 3.805 3.960 0.000 0.000 0.225 135 G HA3 -0.155 3.805 3.960 0.000 0.000 0.225 135 G C -0.424 174.522 174.900 0.076 0.000 1.345 135 G CA -0.465 44.684 45.100 0.081 0.000 0.871 135 G HN 0.411 nan 8.290 nan 0.000 0.540 136 T N -3.043 111.515 114.554 0.006 0.000 2.938 136 T HA 0.702 5.052 4.350 0.000 0.000 0.285 136 T C 1.112 175.767 174.700 -0.074 0.000 1.028 136 T CA 0.624 62.718 62.100 -0.009 0.000 1.005 136 T CB 2.099 70.965 68.868 -0.005 0.000 1.157 136 T HN 0.753 nan 8.240 nan 0.000 0.550 137 E N -0.055 120.095 120.200 -0.084 0.000 2.147 137 E HA -0.214 4.136 4.350 0.000 0.000 0.199 137 E C 1.757 178.292 176.600 -0.109 0.000 1.005 137 E CA 1.634 57.960 56.400 -0.124 0.000 0.810 137 E CB -0.035 29.613 29.700 -0.086 0.000 0.736 137 E HN 0.587 nan 8.360 nan 0.000 0.460 138 Q N -0.209 119.548 119.800 -0.071 0.000 2.331 138 Q HA -0.021 4.319 4.340 0.000 0.000 0.203 138 Q C 0.151 176.118 176.000 -0.055 0.000 0.944 138 Q CA 0.707 56.477 55.803 -0.055 0.000 0.892 138 Q CB 0.191 28.907 28.738 -0.036 0.000 0.983 138 Q HN 0.132 nan 8.270 nan 0.000 0.482 139 D N 0.082 120.444 120.400 -0.063 0.000 2.613 139 D HA 0.160 4.800 4.640 0.000 0.000 0.312 139 D C -0.921 175.328 176.300 -0.087 0.000 1.202 139 D CA -0.156 53.801 54.000 -0.072 0.000 0.825 139 D CB 0.423 41.182 40.800 -0.068 0.000 1.113 139 D HN -0.172 nan 8.370 nan 0.000 0.502 140 R N 1.585 122.035 120.500 -0.084 0.000 2.404 140 R HA 0.336 4.676 4.340 0.000 0.000 0.315 140 R C 0.928 177.228 176.300 -0.001 0.000 1.032 140 R CA 0.506 56.571 56.100 -0.059 0.000 0.992 140 R CB 0.944 31.180 30.300 -0.107 0.000 0.959 140 R HN 0.300 nan 8.270 nan 0.000 0.428 141 R N 0.841 121.336 120.500 -0.008 0.000 2.051 141 R HA 0.247 4.588 4.340 0.000 0.000 0.121 141 R C 0.147 176.203 176.300 -0.406 0.000 1.832 141 R CA -0.639 55.286 56.100 -0.292 0.000 1.595 141 R CB 0.240 30.332 30.300 -0.346 0.000 1.315 141 R HN 0.512 nan 8.270 nan 0.000 0.472 142 H N 1.702 120.727 119.070 -0.074 0.000 2.483 142 H HA 0.128 4.684 4.556 -0.000 0.000 0.224 142 H C -0.796 174.348 175.328 -0.307 0.000 1.690 142 H CA -0.313 55.571 56.048 -0.274 0.000 1.217 142 H CB -0.585 28.874 29.762 -0.505 0.000 1.619 142 H HN 0.322 nan 8.280 nan 0.000 0.528 143 Y N -0.297 119.829 120.300 -0.291 0.000 2.295 143 Y HA 0.532 5.082 4.550 0.000 0.000 0.331 143 Y C -2.442 173.136 175.900 -0.535 0.000 1.311 143 Y CA -3.071 54.664 58.100 -0.607 0.000 1.430 143 Y CB -0.545 37.705 38.460 -0.351 0.000 1.339 143 Y HN 0.004 nan 8.280 nan 0.000 0.552 144 P HA 0.254 nan 4.420 nan 0.000 0.275 144 P C -0.963 176.264 177.300 -0.123 0.000 1.228 144 P CA -0.180 62.771 63.100 -0.248 0.000 0.786 144 P CB 0.746 32.326 31.700 -0.199 0.000 0.927 145 A N 4.730 127.469 122.820 -0.134 0.000 2.540 145 A HA 0.190 4.510 4.320 0.000 0.000 0.239 145 A C -1.925 175.666 177.584 0.010 0.000 1.061 145 A CA -0.752 51.233 52.037 -0.085 0.000 0.758 145 A CB -1.311 17.660 19.000 -0.048 0.000 0.991 145 A HN 0.431 nan 8.150 nan 0.000 0.502 146 P HA 0.164 nan 4.420 nan 0.000 0.255 146 P C 1.008 178.328 177.300 0.033 0.000 1.173 146 P CA 2.160 65.293 63.100 0.055 0.000 0.780 146 P CB 0.178 31.916 31.700 0.063 0.000 0.758 147 G N 2.221 111.024 108.800 0.006 0.000 2.157 147 G HA2 -0.242 3.719 3.960 0.000 0.000 0.248 147 G HA3 -0.242 3.719 3.960 0.000 0.000 0.248 147 G C 0.410 175.338 174.900 0.047 0.000 0.979 147 G CA 0.172 45.271 45.100 -0.001 0.000 0.650 147 G HN 0.696 nan 8.290 nan 0.000 0.529 148 S N -0.547 115.186 115.700 0.054 0.000 2.600 148 S HA 0.682 5.152 4.470 0.000 0.000 0.265 148 S C -0.188 174.505 174.600 0.155 0.000 1.325 148 S CA -0.348 57.948 58.200 0.160 0.000 1.002 148 S CB 1.052 64.304 63.200 0.086 0.000 0.921 148 S HN 0.449 nan 8.310 nan 0.000 0.554 149 F N 1.191 121.150 119.950 0.016 0.000 2.308 149 F HA 0.438 4.965 4.527 0.000 0.000 0.370 149 F C -0.244 175.577 175.800 0.035 0.000 1.100 149 F CA -1.347 56.666 58.000 0.021 0.000 1.108 149 F CB 0.780 39.789 39.000 0.016 0.000 1.293 149 F HN 0.338 nan 8.300 nan 0.000 0.478 150 I N 4.400 125.041 120.570 0.117 0.000 2.304 150 I HA 0.206 4.377 4.170 0.000 0.000 0.291 150 I C 0.107 176.302 176.117 0.131 0.000 1.018 150 I CA -0.748 60.629 61.300 0.129 0.000 1.260 150 I CB 1.010 39.071 38.000 0.100 0.000 1.390 150 I HN 0.138 nan 8.210 nan 0.000 0.475 151 V N 7.166 127.173 119.914 0.155 0.000 2.614 151 V HA 0.307 4.427 4.120 0.000 0.000 0.291 151 V C -0.125 176.110 176.094 0.235 0.000 1.049 151 V CA 0.195 62.570 62.300 0.125 0.000 1.038 151 V CB 1.124 32.972 31.823 0.041 0.000 0.980 151 V HN 0.962 nan 8.190 nan 0.000 0.481 152 C N 5.057 124.461 119.300 0.172 0.000 2.802 152 C HA 0.811 5.271 4.460 0.000 0.000 0.307 152 C C 0.381 175.443 174.990 0.120 0.000 1.222 152 C CA -0.997 58.134 59.018 0.187 0.000 1.580 152 C CB 1.221 28.996 27.740 0.059 0.000 2.119 152 C HN 1.053 nan 8.230 nan 0.000 0.479 153 A N 3.554 126.418 122.820 0.072 0.000 2.309 153 A HA 0.709 5.029 4.320 0.000 0.000 0.290 153 A C -0.197 177.306 177.584 -0.135 0.000 1.206 153 A CA -0.061 51.939 52.037 -0.061 0.000 0.850 153 A CB -0.006 18.864 19.000 -0.216 0.000 1.118 153 A HN 1.006 nan 8.150 nan 0.000 0.523 154 N N 1.968 120.614 118.700 -0.090 0.000 2.405 154 N HA 0.493 5.233 4.740 0.000 0.000 0.274 154 N C -1.606 173.860 175.510 -0.074 0.000 1.170 154 N CA -0.693 52.303 53.050 -0.091 0.000 0.848 154 N CB 1.432 39.881 38.487 -0.063 0.000 1.629 154 N HN 0.465 nan 8.380 nan 0.000 0.481 155 K N -0.065 120.286 120.400 -0.081 0.000 2.502 155 K HA 0.763 5.083 4.320 0.000 0.000 0.257 155 K C -0.853 175.698 176.600 -0.080 0.000 0.938 155 K CA -0.893 55.348 56.287 -0.076 0.000 0.819 155 K CB 2.697 35.145 32.500 -0.086 0.000 1.333 155 K HN 0.767 nan 8.250 nan 0.000 0.434 156 G N 0.132 108.886 108.800 -0.077 0.000 2.725 156 G HA2 0.739 4.699 3.960 0.000 0.000 0.288 156 G HA3 0.739 4.699 3.960 0.000 0.000 0.288 156 G C -1.796 173.048 174.900 -0.093 0.000 1.399 156 G CA -0.571 44.483 45.100 -0.077 0.000 0.859 156 G HN 0.371 nan 8.290 nan 0.000 0.479 157 V N -1.067 118.792 119.914 -0.090 0.000 3.098 157 V HA 0.803 4.923 4.120 0.000 0.000 0.294 157 V C -1.146 174.915 176.094 -0.055 0.000 1.351 157 V CA -0.173 62.075 62.300 -0.087 0.000 0.999 157 V CB 2.161 33.896 31.823 -0.146 0.000 1.104 157 V HN 1.171 nan 8.190 nan 0.000 0.438 158 T N 4.015 118.548 114.554 -0.035 0.000 2.900 158 T HA 0.930 5.280 4.350 0.000 0.000 0.295 158 T C -0.935 173.759 174.700 -0.009 0.000 1.044 158 T CA 0.305 62.396 62.100 -0.016 0.000 0.995 158 T CB 1.514 70.374 68.868 -0.013 0.000 1.072 158 T HN 1.927 nan 8.240 nan 0.000 0.473 159 A N 3.211 126.032 122.820 0.002 0.000 2.566 159 A HA 0.693 5.013 4.320 0.000 0.000 0.297 159 A C -0.943 176.639 177.584 -0.003 0.000 1.059 159 A CA -0.785 51.253 52.037 0.001 0.000 0.691 159 A CB 1.332 20.340 19.000 0.015 0.000 1.282 159 A HN 0.783 nan 8.150 nan 0.000 0.401 160 E N 0.867 121.055 120.200 -0.021 0.000 2.283 160 E HA 0.487 4.837 4.350 0.000 0.000 0.271 160 E C -0.438 176.123 176.600 -0.064 0.000 1.031 160 E CA -0.802 55.579 56.400 -0.032 0.000 0.868 160 E CB 1.172 30.850 29.700 -0.037 0.000 1.094 160 E HN 0.388 nan 8.360 nan 0.000 0.401 161 R N 2.999 123.459 120.500 -0.068 0.000 2.415 161 R HA 0.278 4.618 4.340 0.000 0.000 0.292 161 R C -2.713 173.527 176.300 -0.100 0.000 1.295 161 R CA -2.376 53.649 56.100 -0.125 0.000 1.137 161 R CB 0.605 30.872 30.300 -0.055 0.000 1.135 161 R HN 0.375 nan 8.270 nan 0.000 0.560 162 P HA -0.004 nan 4.420 nan 0.000 0.269 162 P C 0.693 177.966 177.300 -0.046 0.000 1.217 162 P CA -0.290 62.765 63.100 -0.074 0.000 0.783 162 P CB 0.948 32.599 31.700 -0.081 0.000 0.898 163 K N 1.319 121.701 120.400 -0.029 0.000 2.148 163 K HA -0.250 4.070 4.320 0.000 0.000 0.213 163 K C 1.352 177.947 176.600 -0.008 0.000 1.050 163 K CA 2.123 58.401 56.287 -0.015 0.000 0.932 163 K CB -0.143 32.349 32.500 -0.013 0.000 0.717 163 K HN 0.618 nan 8.250 nan 0.000 0.462 164 N N -0.451 118.242 118.700 -0.011 0.000 2.500 164 N HA -0.129 4.611 4.740 0.000 0.000 0.292 164 N C -0.786 174.719 175.510 -0.010 0.000 0.775 164 N CA 0.029 53.078 53.050 -0.003 0.000 1.052 164 N CB -0.210 38.276 38.487 -0.001 0.000 1.737 164 N HN -0.148 nan 8.380 nan 0.000 1.182 165 D N 1.720 122.108 120.400 -0.019 0.000 5.015 165 D HA -0.069 4.571 4.640 0.000 0.000 0.263 165 D C 0.158 176.433 176.300 -0.042 0.000 1.515 165 D CA 0.500 54.484 54.000 -0.027 0.000 1.364 165 D CB -0.394 40.387 40.800 -0.032 0.000 1.351 165 D HN 0.431 nan 8.370 nan 0.000 0.750 166 A N 4.002 126.809 122.820 -0.022 0.000 2.728 166 A HA 0.140 4.460 4.320 0.000 0.000 0.258 166 A C -0.361 177.200 177.584 -0.039 0.000 1.454 166 A CA -0.372 51.653 52.037 -0.022 0.000 1.146 166 A CB -0.107 18.923 19.000 0.049 0.000 0.985 166 A HN 0.429 nan 8.150 nan 0.000 0.603 167 D N 0.275 120.634 120.400 -0.067 0.000 2.620 167 D HA 0.322 4.962 4.640 0.000 0.000 0.252 167 D C -0.533 175.709 176.300 -0.096 0.000 1.207 167 D CA -0.550 53.411 54.000 -0.064 0.000 0.884 167 D CB 0.902 41.680 40.800 -0.037 0.000 1.262 167 D HN -0.028 nan 8.370 nan 0.000 0.552 168 M N 1.681 121.208 119.600 -0.121 0.000 2.383 168 M HA 0.143 4.623 4.480 0.000 0.000 0.337 168 M C 0.184 176.435 176.300 -0.082 0.000 1.422 168 M CA -0.167 55.051 55.300 -0.137 0.000 1.333 168 M CB -0.376 32.115 32.600 -0.183 0.000 1.488 168 M HN 0.064 nan 8.290 nan 0.000 0.454 169 K N 4.527 124.887 120.400 -0.068 0.000 2.378 169 K HA 0.136 4.456 4.320 0.000 0.000 0.288 169 K C -1.502 175.073 176.600 -0.042 0.000 1.057 169 K CA -1.243 55.016 56.287 -0.046 0.000 0.971 169 K CB 0.355 32.832 32.500 -0.038 0.000 0.975 169 K HN 0.306 nan 8.250 nan 0.000 0.475 170 P HA -0.101 nan 4.420 nan 0.000 0.231 170 P C 0.749 178.037 177.300 -0.021 0.000 1.158 170 P CA 0.585 63.668 63.100 -0.028 0.000 0.763 170 P CB 0.212 31.902 31.700 -0.016 0.000 0.805 171 G N -0.680 108.108 108.800 -0.020 0.000 3.340 171 G HA2 0.006 3.966 3.960 0.000 0.000 0.240 171 G HA3 0.006 3.966 3.960 0.000 0.000 0.240 171 G C 0.221 175.108 174.900 -0.022 0.000 1.327 171 G CA -0.066 45.026 45.100 -0.013 0.000 1.170 171 G HN 0.298 nan 8.290 nan 0.000 0.520 172 Q N -1.438 118.339 119.800 -0.039 0.000 2.458 172 Q HA 0.716 5.056 4.340 0.000 0.000 0.282 172 Q C -0.237 175.715 176.000 -0.080 0.000 1.106 172 Q CA -0.774 54.988 55.803 -0.068 0.000 0.814 172 Q CB 2.714 31.391 28.738 -0.101 0.000 1.425 172 Q HN 0.270 nan 8.270 nan 0.000 0.437 173 G N -0.708 108.024 108.800 -0.113 0.000 2.451 173 G HA2 0.267 4.227 3.960 0.000 0.000 0.292 173 G HA3 0.267 4.227 3.960 0.000 0.000 0.292 173 G C -1.348 173.486 174.900 -0.110 0.000 1.427 173 G CA -0.488 44.557 45.100 -0.092 0.000 0.792 173 G HN 0.602 nan 8.290 nan 0.000 0.498 174 Y N 0.052 120.371 120.300 0.032 0.000 2.389 174 Y HA 0.382 4.932 4.550 0.000 0.000 0.292 174 Y C 1.943 177.900 175.900 0.095 0.000 1.117 174 Y CA 1.002 59.127 58.100 0.041 0.000 1.195 174 Y CB 0.459 38.922 38.460 0.005 0.000 1.076 174 Y HN 0.696 nan 8.280 nan 0.000 0.548 175 G N -0.564 108.456 108.800 0.367 0.000 2.600 175 G HA2 0.567 4.527 3.960 0.000 0.000 0.303 175 G HA3 0.567 4.527 3.960 0.000 0.000 0.303 175 G C -1.853 173.227 174.900 0.300 0.000 1.253 175 G CA -0.528 44.744 45.100 0.287 0.000 0.974 175 G HN -0.143 nan 8.290 nan 0.000 0.483 176 V N 1.243 121.299 119.914 0.236 0.000 2.888 176 V HA 0.854 4.974 4.120 0.000 0.000 0.309 176 V C -1.489 174.786 176.094 0.303 0.000 1.114 176 V CA -0.698 61.737 62.300 0.225 0.000 0.940 176 V CB 1.891 33.781 31.823 0.112 0.000 1.021 176 V HN 0.911 nan 8.190 nan 0.000 0.426 177 W N 3.944 125.348 121.300 0.173 0.000 3.032 177 W HA 0.891 5.551 4.660 0.000 0.000 0.341 177 W C -1.110 175.522 176.519 0.189 0.000 1.202 177 W CA -0.636 56.845 57.345 0.226 0.000 1.132 177 W CB 1.184 30.778 29.460 0.223 0.000 1.465 177 W HN 0.711 nan 8.180 nan 0.000 0.576 178 S N 0.635 116.546 115.700 0.352 0.000 2.588 178 S HA 0.903 5.373 4.470 0.000 0.000 0.275 178 S C -1.152 173.656 174.600 0.345 0.000 1.130 178 S CA -0.690 57.595 58.200 0.141 0.000 0.855 178 S CB 1.892 65.114 63.200 0.037 0.000 1.116 178 S HN 1.346 nan 8.310 nan 0.000 0.472 179 A N 0.908 123.824 122.820 0.160 0.000 2.572 179 A HA 0.890 5.210 4.320 0.000 0.000 0.295 179 A C -1.462 176.027 177.584 -0.158 0.000 1.072 179 A CA -0.727 51.268 52.037 -0.070 0.000 0.691 179 A CB 1.331 20.290 19.000 -0.069 0.000 1.291 179 A HN 1.227 nan 8.150 nan 0.000 0.404 180 I N 0.432 120.843 120.570 -0.265 0.000 2.692 180 I HA 0.721 4.891 4.170 0.000 0.000 0.293 180 I C -0.470 175.544 176.117 -0.172 0.000 1.200 180 I CA -0.385 60.813 61.300 -0.169 0.000 1.036 180 I CB 1.985 39.901 38.000 -0.140 0.000 1.258 180 I HN 1.067 nan 8.210 nan 0.000 0.421 181 A N 6.753 129.508 122.820 -0.109 0.000 2.414 181 A HA 0.845 5.165 4.320 0.000 0.000 0.306 181 A C -1.703 175.776 177.584 -0.175 0.000 1.054 181 A CA -0.474 51.472 52.037 -0.151 0.000 0.724 181 A CB 1.646 20.536 19.000 -0.183 0.000 1.267 181 A HN 0.615 nan 8.150 nan 0.000 0.418 182 I N 0.973 121.345 120.570 -0.331 0.000 2.498 182 I HA 0.646 4.816 4.170 0.000 0.000 0.290 182 I C -0.756 174.906 176.117 -0.758 0.000 1.032 182 I CA -0.104 60.762 61.300 -0.722 0.000 1.073 182 I CB 2.280 39.707 38.000 -0.955 0.000 1.251 182 I HN 0.397 nan 8.210 nan 0.000 0.426 183 S N 7.352 122.542 115.700 -0.851 0.000 2.707 183 S HA 0.541 5.011 4.470 0.000 0.000 0.312 183 S C -0.814 173.504 174.600 -0.470 0.000 1.116 183 S CA -0.330 57.435 58.200 -0.726 0.000 1.078 183 S CB 0.290 62.788 63.200 -1.171 0.000 0.997 183 S HN 0.361 nan 8.310 nan 0.000 0.477 184 F N 2.644 122.586 119.950 -0.014 0.000 2.467 184 F HA 0.463 4.990 4.527 -0.000 0.000 0.362 184 F C 1.096 177.074 175.800 0.297 0.000 1.090 184 F CA -0.723 57.306 58.000 0.049 0.000 1.202 184 F CB 0.315 39.254 39.000 -0.101 0.000 1.113 184 F HN 0.645 nan 8.300 nan 0.000 0.541 185 A N 4.485 127.584 122.820 0.466 0.000 2.445 185 A HA 0.131 4.451 4.320 0.000 0.000 0.242 185 A C 1.661 179.360 177.584 0.191 0.000 1.075 185 A CA -0.373 51.824 52.037 0.266 0.000 0.777 185 A CB 0.310 19.398 19.000 0.146 0.000 1.013 185 A HN 0.940 nan 8.150 nan 0.000 0.493 186 K N 0.203 120.659 120.400 0.095 0.000 2.062 186 K HA -0.119 4.201 4.320 0.000 0.000 0.205 186 K C -0.347 176.292 176.600 0.066 0.000 1.051 186 K CA 1.555 57.894 56.287 0.086 0.000 0.941 186 K CB 0.103 32.630 32.500 0.044 0.000 0.719 186 K HN 0.739 nan 8.250 nan 0.000 0.440 187 D N 0.735 121.162 120.400 0.046 0.000 2.479 187 D HA 0.194 4.834 4.640 0.000 0.000 0.247 187 D C -2.284 174.043 176.300 0.045 0.000 1.119 187 D CA -2.551 51.473 54.000 0.040 0.000 0.922 187 D CB 1.594 42.412 40.800 0.031 0.000 1.014 187 D HN -0.016 nan 8.370 nan 0.000 0.510 188 P HA 0.023 nan 4.420 nan 0.000 0.239 188 P C 0.828 178.155 177.300 0.046 0.000 1.184 188 P CA 0.615 63.756 63.100 0.069 0.000 0.760 188 P CB 0.496 32.246 31.700 0.083 0.000 0.884 189 T N -1.507 113.066 114.554 0.032 0.000 3.010 189 T HA 0.008 4.358 4.350 0.000 0.000 0.252 189 T C 1.615 176.323 174.700 0.014 0.000 1.047 189 T CA 0.737 62.850 62.100 0.021 0.000 1.140 189 T CB 0.027 68.906 68.868 0.017 0.000 0.885 189 T HN 0.182 nan 8.240 nan 0.000 0.464 190 K N 0.353 120.761 120.400 0.013 0.000 2.244 190 K HA 0.048 4.368 4.320 0.000 0.000 0.200 190 K C -0.389 176.206 176.600 -0.009 0.000 1.052 190 K CA 0.672 56.961 56.287 0.003 0.000 0.980 190 K CB 0.525 33.031 32.500 0.011 0.000 0.838 190 K HN 0.162 nan 8.250 nan 0.000 0.481 191 D N 0.356 120.755 120.400 -0.002 0.000 2.433 191 D HA 0.113 4.753 4.640 0.000 0.000 0.236 191 D C -1.199 175.118 176.300 0.029 0.000 1.026 191 D CA -0.307 53.683 54.000 -0.016 0.000 0.884 191 D CB 2.155 42.924 40.800 -0.053 0.000 1.384 191 D HN -0.039 nan 8.370 nan 0.000 0.477 192 S N -0.020 115.706 115.700 0.044 0.000 2.585 192 S HA 0.393 4.863 4.470 0.000 0.000 0.277 192 S C -0.004 174.771 174.600 0.291 0.000 1.241 192 S CA -0.460 57.827 58.200 0.144 0.000 1.041 192 S CB 0.645 63.906 63.200 0.102 0.000 0.987 192 S HN 0.313 nan 8.310 nan 0.000 0.512 193 S N 3.285 119.154 115.700 0.282 0.000 2.603 193 S HA 0.450 4.920 4.470 0.000 0.000 0.268 193 S C -0.169 174.563 174.600 0.221 0.000 1.317 193 S CA -0.463 57.892 58.200 0.258 0.000 1.012 193 S CB 0.751 63.996 63.200 0.076 0.000 0.926 193 S HN 0.776 nan 8.310 nan 0.000 0.539 194 M N 1.978 121.564 119.600 -0.024 0.000 2.591 194 M HA 0.597 5.077 4.480 0.000 0.000 0.306 194 M C -2.074 173.949 176.300 -0.461 0.000 1.190 194 M CA -0.593 54.600 55.300 -0.179 0.000 0.889 194 M CB 1.250 33.809 32.600 -0.068 0.000 1.728 194 M HN 0.544 nan 8.290 nan 0.000 0.458 195 F N 2.151 121.874 119.950 -0.378 0.000 2.480 195 F HA 0.724 5.251 4.527 -0.000 0.000 0.329 195 F C -0.620 174.990 175.800 -0.316 0.000 1.091 195 F CA -0.508 57.296 58.000 -0.327 0.000 0.972 195 F CB 2.118 40.964 39.000 -0.257 0.000 1.150 195 F HN 0.197 nan 8.300 nan 0.000 0.467 196 V N 2.561 122.453 119.914 -0.036 0.000 2.638 196 V HA 0.492 4.612 4.120 0.000 0.000 0.306 196 V C -0.981 175.077 176.094 -0.061 0.000 1.052 196 V CA -0.937 61.317 62.300 -0.077 0.000 0.885 196 V CB 2.078 33.842 31.823 -0.098 0.000 0.999 196 V HN 0.728 nan 8.190 nan 0.000 0.424 197 E N 2.515 122.679 120.200 -0.061 0.000 2.317 197 E HA 0.719 5.069 4.350 0.000 0.000 0.270 197 E C -1.516 175.069 176.600 -0.025 0.000 0.885 197 E CA -0.793 55.569 56.400 -0.064 0.000 0.760 197 E CB 2.956 32.595 29.700 -0.101 0.000 1.227 197 E HN 0.657 nan 8.360 nan 0.000 0.434 198 D N 0.211 120.618 120.400 0.013 0.000 2.596 198 D HA 0.771 5.411 4.640 0.000 0.000 0.262 198 D C -1.858 174.361 176.300 -0.135 0.000 1.210 198 D CA -0.607 53.418 54.000 0.042 0.000 0.873 198 D CB 2.157 43.110 40.800 0.255 0.000 1.408 198 D HN 0.544 nan 8.370 nan 0.000 0.441 199 A N -0.106 122.430 122.820 -0.474 0.000 2.605 199 A HA 0.806 5.126 4.320 0.000 0.000 0.294 199 A C -0.580 176.309 177.584 -1.158 0.000 1.062 199 A CA 0.052 51.484 52.037 -1.008 0.000 0.682 199 A CB 1.452 20.170 19.000 -0.470 0.000 1.278 199 A HN 0.856 nan 8.150 nan 0.000 0.410 200 G N -0.857 107.001 108.800 -1.569 0.000 2.548 200 G HA2 0.697 4.657 3.960 0.000 0.000 0.301 200 G HA3 0.697 4.657 3.960 0.000 0.000 0.301 200 G C -1.262 173.475 174.900 -0.271 0.000 1.349 200 G CA 0.209 44.987 45.100 -0.537 0.000 0.792 200 G HN 1.555 nan 8.290 nan 0.000 0.481 201 V N -0.879 119.147 119.914 0.187 0.000 2.975 201 V HA 0.689 4.809 4.120 0.000 0.000 0.318 201 V C -0.738 175.716 176.094 0.601 0.000 1.077 201 V CA -0.832 61.651 62.300 0.305 0.000 1.000 201 V CB 2.268 34.197 31.823 0.177 0.000 1.066 201 V HN 0.729 nan 8.190 nan 0.000 0.452 202 W N 1.498 122.927 121.300 0.216 0.000 2.362 202 W HA 0.443 5.103 4.660 0.000 0.000 0.316 202 W C -0.389 176.227 176.519 0.162 0.000 1.024 202 W CA -0.666 56.777 57.345 0.163 0.000 1.270 202 W CB 1.756 31.302 29.460 0.144 0.000 1.273 202 W HN 0.596 nan 8.180 nan 0.000 0.424 203 E N 4.521 124.533 120.200 -0.314 0.000 2.122 203 E HA 0.200 4.550 4.350 0.000 0.000 0.288 203 E C -0.203 176.077 176.600 -0.533 0.000 1.260 203 E CA 0.179 56.411 56.400 -0.280 0.000 1.344 203 E CB 1.010 30.579 29.700 -0.219 0.000 1.337 203 E HN 0.285 nan 8.360 nan 0.000 0.484 204 T N 0.309 114.545 114.554 -0.530 0.000 2.717 204 T HA 0.293 4.643 4.350 0.000 0.000 0.315 204 T C -2.721 171.495 174.700 -0.806 0.000 1.746 204 T CA -0.806 60.877 62.100 -0.695 0.000 1.001 204 T CB 1.485 69.895 68.868 -0.762 0.000 1.673 204 T HN -0.083 nan 8.240 nan 0.000 0.498 205 P HA 0.272 nan 4.420 nan 0.000 0.291 205 P C -0.256 176.927 177.300 -0.196 0.000 1.341 205 P CA -0.150 62.608 63.100 -0.571 0.000 0.999 205 P CB 0.180 31.441 31.700 -0.732 0.000 1.501 206 N N 1.507 120.128 118.700 -0.131 0.000 2.415 206 N HA 0.001 4.741 4.740 0.000 0.000 0.246 206 N C 0.988 176.552 175.510 0.091 0.000 1.078 206 N CA 0.117 53.154 53.050 -0.021 0.000 0.942 206 N CB 0.827 39.298 38.487 -0.026 0.000 1.140 206 N HN 0.029 nan 8.380 nan 0.000 0.501 207 E N 3.481 123.702 120.200 0.036 0.000 2.035 207 E HA -0.285 4.065 4.350 0.000 0.000 0.204 207 E C 0.305 176.917 176.600 0.019 0.000 1.025 207 E CA 2.152 58.551 56.400 -0.002 0.000 0.835 207 E CB 0.129 29.817 29.700 -0.019 0.000 0.764 207 E HN 0.589 nan 8.360 nan 0.000 0.457 208 D N 0.188 120.606 120.400 0.030 0.000 2.149 208 D HA -0.220 4.420 4.640 0.000 0.000 0.194 208 D C 1.797 178.124 176.300 0.045 0.000 1.001 208 D CA 1.464 55.482 54.000 0.030 0.000 0.849 208 D CB -0.275 40.538 40.800 0.022 0.000 0.939 208 D HN 0.358 nan 8.370 nan 0.000 0.449 209 E N -0.459 119.800 120.200 0.098 0.000 2.077 209 E HA -0.177 4.173 4.350 0.000 0.000 0.193 209 E C 1.989 178.724 176.600 0.225 0.000 0.989 209 E CA 0.417 56.922 56.400 0.175 0.000 0.800 209 E CB -0.070 29.754 29.700 0.206 0.000 0.746 209 E HN 0.146 nan 8.360 nan 0.000 0.452 210 L N 0.886 122.199 121.223 0.149 0.000 2.017 210 L HA -0.204 4.136 4.340 0.000 0.000 0.208 210 L C 2.102 178.772 176.870 -0.334 0.000 1.073 210 L CA 1.507 56.051 54.840 -0.493 0.000 0.745 210 L CB -0.592 41.042 42.059 -0.708 0.000 0.894 210 L HN 0.203 nan 8.230 nan 0.000 0.432 211 L N -0.441 120.697 121.223 -0.141 0.000 2.042 211 L HA -0.232 4.108 4.340 0.000 0.000 0.210 211 L C 2.662 179.433 176.870 -0.164 0.000 1.076 211 L CA 1.771 56.540 54.840 -0.119 0.000 0.749 211 L CB -1.481 40.566 42.059 -0.020 0.000 0.893 211 L HN 0.378 nan 8.230 nan 0.000 0.432 212 E N -0.792 119.357 120.200 -0.086 0.000 2.070 212 E HA -0.284 4.066 4.350 0.000 0.000 0.197 212 E C 2.105 178.647 176.600 -0.097 0.000 1.004 212 E CA 1.447 57.809 56.400 -0.064 0.000 0.805 212 E CB -0.406 29.298 29.700 0.006 0.000 0.744 212 E HN 0.437 nan 8.360 nan 0.000 0.451 213 Y N 0.075 120.212 120.300 -0.272 0.000 2.181 213 Y HA -0.199 4.351 4.550 0.000 0.000 0.288 213 Y C 1.772 177.370 175.900 -0.504 0.000 1.146 213 Y CA 1.179 59.060 58.100 -0.365 0.000 1.164 213 Y CB -0.406 37.710 38.460 -0.572 0.000 0.982 213 Y HN 0.064 nan 8.280 nan 0.000 0.515 214 L N 0.716 121.492 121.223 -0.745 0.000 2.017 214 L HA -0.188 4.152 4.340 0.000 0.000 0.208 214 L C 2.388 178.763 176.870 -0.826 0.000 1.073 214 L CA 1.850 56.015 54.840 -1.125 0.000 0.745 214 L CB -1.265 40.072 42.059 -1.203 0.000 0.894 214 L HN 0.227 nan 8.230 nan 0.000 0.432 215 E N -0.511 119.401 120.200 -0.480 0.000 2.463 215 E HA -0.112 4.238 4.350 0.000 0.000 0.201 215 E C 1.959 178.431 176.600 -0.213 0.000 1.045 215 E CA 0.806 57.058 56.400 -0.247 0.000 0.872 215 E CB -0.051 29.559 29.700 -0.151 0.000 0.797 215 E HN 0.542 nan 8.360 nan 0.000 0.538 216 G N 0.452 109.072 108.800 -0.300 0.000 2.441 216 G HA2 -0.162 3.798 3.960 0.000 0.000 0.212 216 G HA3 -0.162 3.798 3.960 0.000 0.000 0.212 216 G C 1.622 176.372 174.900 -0.251 0.000 1.164 216 G CA -0.173 44.782 45.100 -0.242 0.000 0.811 216 G HN 0.093 nan 8.290 nan 0.000 0.535 217 R N 0.632 120.866 120.500 -0.443 0.000 2.105 217 R HA 0.035 4.375 4.340 0.000 0.000 0.239 217 R C 2.466 178.762 176.300 -0.006 0.000 1.135 217 R CA 0.655 56.562 56.100 -0.322 0.000 0.967 217 R CB -0.816 29.171 30.300 -0.522 0.000 0.861 217 R HN 0.323 nan 8.270 nan 0.000 0.442 218 R N 1.014 121.593 120.500 0.131 0.000 2.136 218 R HA -0.184 4.156 4.340 0.000 0.000 0.242 218 R C 2.131 178.550 176.300 0.198 0.000 1.131 218 R CA 2.127 58.370 56.100 0.240 0.000 0.937 218 R CB -0.196 30.285 30.300 0.302 0.000 0.863 218 R HN 0.272 nan 8.270 nan 0.000 0.435 219 K N -0.479 120.000 120.400 0.132 0.000 2.211 219 K HA -0.048 4.272 4.320 0.000 0.000 0.203 219 K C 2.056 178.701 176.600 0.074 0.000 1.050 219 K CA 1.054 57.409 56.287 0.112 0.000 0.945 219 K CB -0.044 32.357 32.500 -0.165 0.000 0.732 219 K HN 0.187 nan 8.250 nan 0.000 0.451 220 A N 1.639 124.477 122.820 0.029 0.000 1.855 220 A HA -0.154 4.166 4.320 0.000 0.000 0.215 220 A C 2.186 179.803 177.584 0.055 0.000 1.191 220 A CA 1.418 53.475 52.037 0.033 0.000 0.613 220 A CB -0.465 18.542 19.000 0.012 0.000 0.829 220 A HN 0.145 nan 8.150 nan 0.000 0.442 221 M N -0.395 119.240 119.600 0.059 0.000 2.108 221 M HA -0.189 4.291 4.480 0.000 0.000 0.261 221 M C 2.543 178.858 176.300 0.025 0.000 1.066 221 M CA 1.500 56.821 55.300 0.036 0.000 1.107 221 M CB -0.521 32.085 32.600 0.010 0.000 1.356 221 M HN 0.494 nan 8.290 nan 0.000 0.406 222 A N 0.431 123.287 122.820 0.059 0.000 1.892 222 A HA -0.260 4.060 4.320 0.000 0.000 0.218 222 A C 2.132 179.758 177.584 0.070 0.000 1.188 222 A CA 2.292 54.363 52.037 0.057 0.000 0.631 222 A CB -0.743 18.358 19.000 0.168 0.000 0.822 222 A HN 0.462 nan 8.150 nan 0.000 0.447 223 K N -0.754 119.696 120.400 0.085 0.000 2.057 223 K HA -0.117 4.203 4.320 0.000 0.000 0.207 223 K C 2.367 179.013 176.600 0.076 0.000 1.049 223 K CA 1.440 57.776 56.287 0.082 0.000 0.931 223 K CB -0.235 32.306 32.500 0.070 0.000 0.714 223 K HN 0.413 nan 8.250 nan 0.000 0.440 224 S N 0.241 115.976 115.700 0.059 0.000 2.423 224 S HA -0.052 4.418 4.470 0.000 0.000 0.231 224 S C 1.761 176.391 174.600 0.051 0.000 1.014 224 S CA 0.846 59.079 58.200 0.055 0.000 0.965 224 S CB -0.171 63.053 63.200 0.041 0.000 0.785 224 S HN 0.267 nan 8.310 nan 0.000 0.495 225 I N 1.226 121.808 120.570 0.020 0.000 2.133 225 I HA -0.145 4.025 4.170 0.000 0.000 0.238 225 I C 2.771 178.966 176.117 0.132 0.000 1.074 225 I CA 1.149 62.439 61.300 -0.018 0.000 1.342 225 I CB -0.581 37.333 38.000 -0.143 0.000 1.053 225 I HN 0.332 nan 8.210 nan 0.000 0.404 226 A N 0.447 123.356 122.820 0.148 0.000 1.917 226 A HA -0.229 4.091 4.320 0.000 0.000 0.219 226 A C 2.186 179.909 177.584 0.233 0.000 1.182 226 A CA 1.673 53.845 52.037 0.225 0.000 0.633 226 A CB -0.533 18.569 19.000 0.170 0.000 0.819 226 A HN 0.414 nan 8.150 nan 0.000 0.448 227 E N -0.366 119.933 120.200 0.164 0.000 2.012 227 E HA -0.216 4.134 4.350 0.000 0.000 0.197 227 E C 2.245 178.934 176.600 0.149 0.000 1.007 227 E CA 1.442 57.926 56.400 0.139 0.000 0.816 227 E CB -1.077 28.683 29.700 0.101 0.000 0.762 227 E HN 0.605 nan 8.360 nan 0.000 0.451 228 C N 0.871 120.263 119.300 0.153 0.000 2.391 228 C HA -0.161 4.299 4.460 0.000 0.000 0.276 228 C C 2.779 177.896 174.990 0.212 0.000 1.217 228 C CA 1.154 60.273 59.018 0.168 0.000 1.766 228 C CB -1.486 26.363 27.740 0.181 0.000 2.046 228 C HN 0.667 nan 8.230 nan 0.000 0.475 229 G N -0.557 108.452 108.800 0.349 0.000 2.513 229 G HA2 -0.358 3.602 3.960 0.000 0.000 0.219 229 G HA3 -0.358 3.602 3.960 0.000 0.000 0.219 229 G C 1.601 176.548 174.900 0.079 0.000 1.160 229 G CA 1.277 46.611 45.100 0.391 0.000 0.767 229 G HN 0.617 nan 8.290 nan 0.000 0.571 230 Q N 1.005 120.848 119.800 0.072 0.000 2.224 230 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 230 Q C 1.881 177.746 176.000 -0.225 0.000 0.970 230 Q CA 1.933 57.599 55.803 -0.229 0.000 0.865 230 Q CB -0.575 28.218 28.738 0.091 0.000 0.922 230 Q HN 0.453 nan 8.270 nan 0.000 0.445 231 D N 0.576 120.904 120.400 -0.121 0.000 2.149 231 D HA -0.112 4.528 4.640 0.000 0.000 0.198 231 D C 1.025 177.113 176.300 -0.354 0.000 0.990 231 D CA 1.918 55.823 54.000 -0.159 0.000 0.839 231 D CB 0.057 40.828 40.800 -0.049 0.000 0.948 231 D HN 0.433 nan 8.370 nan 0.000 0.460 232 A N -0.867 121.733 122.820 -0.368 0.000 2.508 232 A HA 0.148 4.468 4.320 0.000 0.000 0.257 232 A C -0.372 176.896 177.584 -0.527 0.000 1.226 232 A CA -0.267 51.503 52.037 -0.446 0.000 0.947 232 A CB -0.120 18.751 19.000 -0.216 0.000 1.079 232 A HN 0.205 nan 8.150 nan 0.000 0.531 233 H N -1.034 117.696 119.070 -0.565 0.000 2.713 233 H HA -0.221 4.335 4.556 0.000 0.000 0.311 233 H C 0.439 175.632 175.328 -0.225 0.000 1.175 233 H CA 0.555 56.029 56.048 -0.957 0.000 1.143 233 H CB -2.156 27.075 29.762 -0.885 0.000 1.434 233 H HN 0.736 nan 8.280 nan 0.000 0.418 234 A N 0.989 123.776 122.820 -0.055 0.000 2.582 234 A HA 0.521 4.841 4.320 0.000 0.000 0.336 234 A C 0.439 177.927 177.584 -0.161 0.000 1.445 234 A CA -0.189 51.772 52.037 -0.127 0.000 0.997 234 A CB 0.394 19.201 19.000 -0.321 0.000 1.148 234 A HN 0.293 nan 8.150 nan 0.000 0.514 235 S N 1.715 117.474 115.700 0.099 0.000 2.564 235 S HA 0.616 5.086 4.470 0.000 0.000 0.278 235 S C -0.296 174.137 174.600 -0.279 0.000 1.333 235 S CA -0.089 58.098 58.200 -0.023 0.000 1.048 235 S CB 0.316 63.484 63.200 -0.054 0.000 0.900 235 S HN 0.432 nan 8.310 nan 0.000 0.505 236 F N 1.035 121.064 119.950 0.131 0.000 2.525 236 F HA 0.465 4.992 4.527 -0.000 0.000 0.346 236 F C 1.705 177.562 175.800 0.096 0.000 1.072 236 F CA -0.829 57.237 58.000 0.111 0.000 1.033 236 F CB 0.715 39.764 39.000 0.081 0.000 1.324 236 F HN 0.661 nan 8.300 nan 0.000 0.491 237 E N -0.133 120.268 120.200 0.335 0.000 2.474 237 E HA 0.129 4.479 4.350 0.000 0.000 0.215 237 E C -0.501 176.251 176.600 0.255 0.000 0.867 237 E CA 0.569 57.111 56.400 0.237 0.000 1.135 237 E CB 0.672 30.499 29.700 0.211 0.000 1.147 237 E HN 0.593 nan 8.360 nan 0.000 0.534 238 S N -0.861 115.021 115.700 0.303 0.000 2.656 238 S HA 0.743 5.213 4.470 0.000 0.000 0.273 238 S C -0.763 173.903 174.600 0.109 0.000 1.168 238 S CA -0.739 57.604 58.200 0.237 0.000 0.817 238 S CB 1.946 65.335 63.200 0.316 0.000 1.146 238 S HN -0.003 nan 8.310 nan 0.000 0.475 239 S N -0.086 115.572 115.700 -0.070 0.000 2.546 239 S HA 0.728 5.198 4.470 0.000 0.000 0.274 239 S C -2.142 172.276 174.600 -0.303 0.000 1.121 239 S CA -0.643 57.465 58.200 -0.155 0.000 0.887 239 S CB 0.851 63.913 63.200 -0.230 0.000 1.094 239 S HN 0.670 nan 8.310 nan 0.000 0.474 240 W N 2.542 123.728 121.300 -0.190 0.000 2.647 240 W HA 0.685 5.345 4.660 0.000 0.000 0.328 240 W C -0.851 175.565 176.519 -0.171 0.000 1.018 240 W CA -0.417 56.860 57.345 -0.113 0.000 1.245 240 W CB 0.697 30.075 29.460 -0.136 0.000 1.356 240 W HN 0.336 nan 8.180 nan 0.000 0.443 241 I N 3.152 123.706 120.570 -0.026 0.000 2.608 241 I HA 0.914 5.084 4.170 0.000 0.000 0.295 241 I C 0.402 176.412 176.117 -0.179 0.000 1.049 241 I CA -1.017 60.190 61.300 -0.155 0.000 1.063 241 I CB 2.220 40.103 38.000 -0.196 0.000 1.248 241 I HN 0.516 nan 8.210 nan 0.000 0.424 242 G N 4.003 112.589 108.800 -0.356 0.000 2.692 242 G HA2 0.790 4.750 3.960 0.000 0.000 0.291 242 G HA3 0.790 4.750 3.960 0.000 0.000 0.291 242 G C -1.786 172.836 174.900 -0.463 0.000 1.423 242 G CA -0.425 44.529 45.100 -0.244 0.000 0.843 242 G HN 0.377 nan 8.290 nan 0.000 0.486 243 F N -0.413 119.522 119.950 -0.026 0.000 2.629 243 F HA 0.857 5.384 4.527 0.000 0.000 0.316 243 F C 0.427 176.203 175.800 -0.040 0.000 1.081 243 F CA -0.633 57.365 58.000 -0.003 0.000 0.954 243 F CB 2.624 41.616 39.000 -0.012 0.000 1.337 243 F HN 0.807 nan 8.300 nan 0.000 0.474 244 A N 0.874 123.828 122.820 0.224 0.000 2.569 244 A HA 0.937 5.257 4.320 0.000 0.000 0.290 244 A C -1.682 176.073 177.584 0.285 0.000 1.136 244 A CA -0.619 51.488 52.037 0.116 0.000 0.710 244 A CB 1.887 20.993 19.000 0.177 0.000 1.303 244 A HN 1.093 nan 8.150 nan 0.000 0.413 245 Y N -2.535 117.893 120.300 0.213 0.000 2.952 245 Y HA 0.801 5.351 4.550 0.000 0.000 0.333 245 Y C -0.559 175.430 175.900 0.148 0.000 1.505 245 Y CA -0.463 57.759 58.100 0.203 0.000 1.102 245 Y CB 0.662 39.255 38.460 0.221 0.000 2.289 245 Y HN 1.146 nan 8.280 nan 0.000 0.401 246 T N 0.589 115.313 114.554 0.283 0.000 2.770 246 T HA 0.448 4.798 4.350 0.000 0.000 0.323 246 T C -2.337 172.327 174.700 -0.059 0.000 1.683 246 T CA -0.615 61.555 62.100 0.116 0.000 1.024 246 T CB 1.868 70.826 68.868 0.150 0.000 1.557 246 T HN 0.704 nan 8.240 nan 0.000 0.494 247 M N 3.472 123.050 119.600 -0.036 0.000 2.085 247 M HA 0.672 5.152 4.480 0.000 0.000 0.309 247 M C -1.109 175.225 176.300 0.057 0.000 0.947 247 M CA -0.565 54.737 55.300 0.003 0.000 0.918 247 M CB 0.724 33.302 32.600 -0.036 0.000 1.504 247 M HN 0.623 nan 8.290 nan 0.000 0.420 248 M N 2.492 122.144 119.600 0.087 0.000 2.245 248 M HA 0.686 5.166 4.480 0.000 0.000 0.292 248 M C -0.064 176.291 176.300 0.093 0.000 1.176 248 M CA -0.039 55.307 55.300 0.076 0.000 1.035 248 M CB 0.686 33.324 32.600 0.064 0.000 1.440 248 M HN 0.581 nan 8.290 nan 0.000 0.494 249 E N -2.074 118.168 120.200 0.069 0.000 2.435 249 E HA 0.636 4.986 4.350 0.000 0.000 0.272 249 E C -2.660 173.962 176.600 0.038 0.000 1.031 249 E CA -1.769 54.675 56.400 0.073 0.000 0.872 249 E CB -0.545 29.199 29.700 0.073 0.000 1.588 249 E HN 0.252 nan 8.360 nan 0.000 0.460 250 P HA -0.225 nan 4.420 nan 0.000 0.014 250 P C 0.435 177.738 177.300 0.004 0.000 0.585 250 P CA 2.349 65.457 63.100 0.014 0.000 1.035 250 P CB -1.132 30.580 31.700 0.020 0.000 1.909 251 G N -2.432 106.364 108.800 -0.006 0.000 2.148 251 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 251 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 251 G C 0.027 174.925 174.900 -0.003 0.000 0.981 251 G CA 0.150 45.244 45.100 -0.010 0.000 0.670 251 G HN 0.522 nan 8.290 nan 0.000 0.528 252 Q N -0.250 119.553 119.800 0.006 0.000 2.288 252 Q HA 0.619 4.959 4.340 0.000 0.000 0.258 252 Q C 0.576 176.584 176.000 0.012 0.000 0.957 252 Q CA -0.368 55.443 55.803 0.013 0.000 0.919 252 Q CB 1.936 30.688 28.738 0.023 0.000 1.185 252 Q HN 0.532 nan 8.270 nan 0.000 0.408 253 I N 1.345 121.921 120.570 0.010 0.000 2.581 253 I HA 0.410 4.580 4.170 0.000 0.000 0.288 253 I C 0.063 176.193 176.117 0.022 0.000 1.047 253 I CA -0.035 61.271 61.300 0.010 0.000 1.374 253 I CB 0.790 38.792 38.000 0.003 0.000 1.423 253 I HN 0.680 nan 8.210 nan 0.000 0.549 254 G N 5.217 114.034 108.800 0.027 0.000 2.452 254 G HA2 0.347 4.307 3.960 0.000 0.000 0.324 254 G HA3 0.347 4.307 3.960 0.000 0.000 0.324 254 G C -1.403 173.516 174.900 0.032 0.000 1.214 254 G CA -0.499 44.626 45.100 0.042 0.000 0.947 254 G HN 0.584 nan 8.290 nan 0.000 0.478 255 N N -0.057 118.665 118.700 0.037 0.000 2.371 255 N HA 0.605 5.345 4.740 0.000 0.000 0.291 255 N C -1.001 174.528 175.510 0.033 0.000 1.053 255 N CA -0.321 52.741 53.050 0.020 0.000 0.870 255 N CB 2.223 40.718 38.487 0.013 0.000 1.503 255 N HN 0.702 nan 8.380 nan 0.000 0.485 256 A N 3.597 126.424 122.820 0.011 0.000 2.331 256 A HA 0.773 5.093 4.320 0.000 0.000 0.320 256 A C -0.325 177.249 177.584 -0.017 0.000 1.138 256 A CA -0.688 51.364 52.037 0.024 0.000 0.790 256 A CB 0.433 19.443 19.000 0.016 0.000 1.206 256 A HN 0.647 nan 8.150 nan 0.000 0.470 257 I N -0.795 119.773 120.570 -0.002 0.000 2.647 257 I HA 0.816 4.986 4.170 0.000 0.000 0.295 257 I C -0.590 175.505 176.117 -0.036 0.000 1.078 257 I CA -0.460 60.822 61.300 -0.029 0.000 1.048 257 I CB 2.472 40.460 38.000 -0.021 0.000 1.239 257 I HN 0.434 nan 8.210 nan 0.000 0.421 258 T N 4.624 119.138 114.554 -0.067 0.000 2.824 258 T HA 0.697 5.047 4.350 0.000 0.000 0.282 258 T C -1.430 173.198 174.700 -0.120 0.000 0.993 258 T CA -0.502 61.541 62.100 -0.095 0.000 0.967 258 T CB 1.576 70.387 68.868 -0.096 0.000 0.960 258 T HN 0.848 nan 8.240 nan 0.000 0.441 259 V N 3.694 123.515 119.914 -0.155 0.000 2.882 259 V HA 0.814 4.934 4.120 0.000 0.000 0.295 259 V C -1.406 174.528 176.094 -0.266 0.000 1.273 259 V CA -0.419 61.773 62.300 -0.179 0.000 0.949 259 V CB 1.585 33.353 31.823 -0.091 0.000 1.071 259 V HN 1.190 nan 8.190 nan 0.000 0.432 260 A N 9.034 131.603 122.820 -0.418 0.000 2.316 260 A HA 0.919 5.239 4.320 0.000 0.000 0.324 260 A C -2.775 174.526 177.584 -0.472 0.000 1.375 260 A CA -1.604 50.061 52.037 -0.619 0.000 0.882 260 A CB 0.926 19.054 19.000 -1.453 0.000 1.152 260 A HN 0.687 nan 8.150 nan 0.000 0.512 261 P HA 0.356 nan 4.420 nan 0.000 0.281 261 P C -1.415 175.747 177.300 -0.230 0.000 1.249 261 P CA -0.213 62.834 63.100 -0.087 0.000 0.810 261 P CB 0.757 32.523 31.700 0.110 0.000 1.008 262 Y N 0.765 121.114 120.300 0.082 0.000 2.464 262 Y HA 0.340 4.890 4.550 -0.000 0.000 0.326 262 Y C 0.760 176.729 175.900 0.114 0.000 0.969 262 Y CA -0.599 57.560 58.100 0.098 0.000 1.270 262 Y CB 1.266 39.775 38.460 0.081 0.000 1.103 262 Y HN 0.169 nan 8.280 nan 0.000 0.491 263 V N -0.298 119.760 119.914 0.240 0.000 3.177 263 V HA 0.919 5.039 4.120 0.000 0.000 0.319 263 V C -0.229 175.967 176.094 0.170 0.000 1.125 263 V CA -1.058 61.368 62.300 0.210 0.000 1.029 263 V CB 1.896 33.879 31.823 0.267 0.000 1.119 263 V HN 0.573 nan 8.190 nan 0.000 0.452 264 S N 1.060 116.848 115.700 0.147 0.000 2.521 264 S HA 0.738 5.208 4.470 0.000 0.000 0.295 264 S C -0.758 173.920 174.600 0.130 0.000 1.098 264 S CA -0.838 57.431 58.200 0.115 0.000 0.999 264 S CB 1.209 64.462 63.200 0.088 0.000 1.034 264 S HN 0.856 nan 8.310 nan 0.000 0.483 265 L N 3.393 124.689 121.223 0.122 0.000 2.349 265 L HA 0.474 4.814 4.340 0.000 0.000 0.275 265 L C -1.754 175.179 176.870 0.105 0.000 1.115 265 L CA -1.745 53.193 54.840 0.164 0.000 0.820 265 L CB 0.092 42.228 42.059 0.129 0.000 1.135 265 L HN 0.543 nan 8.230 nan 0.000 0.445 266 P HA 0.122 nan 4.420 nan 0.000 0.274 266 P C 0.743 178.056 177.300 0.022 0.000 1.231 266 P CA -0.536 62.585 63.100 0.035 0.000 0.790 266 P CB 1.524 33.236 31.700 0.019 0.000 0.951 267 I N 1.895 122.479 120.570 0.023 0.000 2.394 267 I HA -0.183 3.987 4.170 0.000 0.000 0.251 267 I C 1.645 177.775 176.117 0.021 0.000 1.136 267 I CA 1.669 62.984 61.300 0.025 0.000 1.425 267 I CB -1.332 36.682 38.000 0.023 0.000 1.079 267 I HN 0.465 nan 8.210 nan 0.000 0.425 268 D N -0.151 120.260 120.400 0.018 0.000 2.378 268 D HA -0.105 4.535 4.640 0.000 0.000 0.227 268 D C 1.773 178.076 176.300 0.005 0.000 1.012 268 D CA 0.920 54.942 54.000 0.037 0.000 0.905 268 D CB -0.398 40.455 40.800 0.088 0.000 0.895 268 D HN 0.346 nan 8.370 nan 0.000 0.532 269 S N -0.255 115.366 115.700 -0.132 0.000 2.528 269 S HA 0.099 4.569 4.470 0.000 0.000 0.219 269 S C 0.904 175.658 174.600 0.256 0.000 0.985 269 S CA -0.499 57.624 58.200 -0.128 0.000 0.914 269 S CB -0.426 62.571 63.200 -0.339 0.000 0.776 269 S HN 0.255 nan 8.310 nan 0.000 0.526 270 I N 3.066 123.723 120.570 0.145 0.000 2.307 270 I HA 0.358 4.528 4.170 0.000 0.000 0.289 270 I C -2.827 173.355 176.117 0.108 0.000 1.021 270 I CA -2.655 58.740 61.300 0.157 0.000 1.224 270 I CB 1.239 39.289 38.000 0.083 0.000 1.376 270 I HN -0.092 nan 8.210 nan 0.000 0.470 271 P HA 0.085 nan 4.420 nan 0.000 0.264 271 P C 0.759 178.077 177.300 0.029 0.000 1.236 271 P CA 0.432 63.553 63.100 0.034 0.000 0.811 271 P CB 0.370 32.080 31.700 0.017 0.000 0.840 272 G N 2.521 111.330 108.800 0.015 0.000 2.171 272 G HA2 -0.095 3.865 3.960 0.000 0.000 0.238 272 G HA3 -0.095 3.865 3.960 0.000 0.000 0.238 272 G C 0.465 175.375 174.900 0.017 0.000 1.039 272 G CA -0.352 44.755 45.100 0.011 0.000 0.759 272 G HN 0.819 nan 8.290 nan 0.000 0.501 273 G N -1.322 107.492 108.800 0.023 0.000 2.531 273 G HA2 0.850 4.810 3.960 0.000 0.000 0.313 273 G HA3 0.850 4.810 3.960 0.000 0.000 0.313 273 G C -0.214 174.697 174.900 0.017 0.000 1.238 273 G CA 0.373 45.486 45.100 0.022 0.000 0.994 273 G HN 1.375 nan 8.290 nan 0.000 0.493 274 S N -1.458 114.251 115.700 0.015 0.000 2.547 274 S HA 0.246 4.716 4.470 0.000 0.000 0.270 274 S C 0.440 175.048 174.600 0.013 0.000 1.150 274 S CA -0.582 57.626 58.200 0.013 0.000 0.850 274 S CB 1.569 64.775 63.200 0.009 0.000 1.118 274 S HN 0.691 nan 8.310 nan 0.000 0.461 275 I N 3.544 124.121 120.570 0.012 0.000 3.083 275 I HA 0.162 4.332 4.170 0.000 0.000 0.273 275 I C 1.018 177.141 176.117 0.010 0.000 1.297 275 I CA 1.311 62.618 61.300 0.012 0.000 1.452 275 I CB -0.130 37.878 38.000 0.012 0.000 1.078 275 I HN 0.703 nan 8.210 nan 0.000 0.484 276 L N -0.488 120.740 121.223 0.008 0.000 2.640 276 L HA 0.159 4.499 4.340 0.000 0.000 0.230 276 L C 0.790 177.664 176.870 0.006 0.000 1.123 276 L CA 0.485 55.329 54.840 0.007 0.000 0.900 276 L CB -0.265 41.797 42.059 0.005 0.000 1.146 276 L HN 0.302 nan 8.230 nan 0.000 0.484 277 T N -4.597 109.962 114.554 0.007 0.000 3.316 277 T HA 0.282 4.632 4.350 0.000 0.000 0.253 277 T C -1.990 172.714 174.700 0.006 0.000 0.995 277 T CA -1.332 60.772 62.100 0.006 0.000 1.031 277 T CB 0.337 69.209 68.868 0.005 0.000 1.125 277 T HN -0.126 nan 8.240 nan 0.000 0.539 278 P HA -0.182 nan 4.420 nan 0.000 0.215 278 P C 1.234 178.537 177.300 0.005 0.000 1.157 278 P CA 1.767 64.873 63.100 0.008 0.000 0.874 278 P CB -0.008 31.698 31.700 0.009 0.000 0.790 279 D N -0.831 119.571 120.400 0.003 0.000 2.194 279 D HA -0.136 4.504 4.640 0.000 0.000 0.204 279 D C 1.892 178.190 176.300 -0.003 0.000 0.964 279 D CA 0.707 54.707 54.000 -0.000 0.000 0.846 279 D CB -0.693 40.107 40.800 -0.001 0.000 0.962 279 D HN 0.044 nan 8.370 nan 0.000 0.490 280 K N 0.394 120.793 120.400 -0.002 0.000 2.148 280 K HA -0.160 4.160 4.320 0.000 0.000 0.204 280 K C 1.073 177.671 176.600 -0.002 0.000 1.050 280 K CA 1.316 57.602 56.287 -0.003 0.000 0.942 280 K CB -0.042 32.458 32.500 -0.000 0.000 0.724 280 K HN 0.119 nan 8.250 nan 0.000 0.446 281 D N 0.733 121.134 120.400 0.002 0.000 2.123 281 D HA -0.195 4.445 4.640 0.000 0.000 0.196 281 D C 1.921 178.218 176.300 -0.005 0.000 0.992 281 D CA 1.194 55.197 54.000 0.005 0.000 0.833 281 D CB -0.019 40.788 40.800 0.011 0.000 0.954 281 D HN 0.221 nan 8.370 nan 0.000 0.455 282 M N 0.837 120.430 119.600 -0.012 0.000 2.117 282 M HA -0.080 4.400 4.480 0.000 0.000 0.262 282 M C 1.994 178.272 176.300 -0.036 0.000 1.065 282 M CA 1.133 56.416 55.300 -0.028 0.000 1.114 282 M CB -1.136 31.451 32.600 -0.022 0.000 1.361 282 M HN 0.079 nan 8.290 nan 0.000 0.408 283 E N 0.069 120.254 120.200 -0.026 0.000 2.204 283 E HA -0.124 4.226 4.350 0.000 0.000 0.195 283 E C 2.124 178.707 176.600 -0.027 0.000 0.990 283 E CA 0.854 57.236 56.400 -0.030 0.000 0.821 283 E CB -0.168 29.519 29.700 -0.022 0.000 0.750 283 E HN 0.491 nan 8.360 nan 0.000 0.477 284 I N 0.784 121.345 120.570 -0.015 0.000 2.142 284 I HA -0.289 3.881 4.170 0.000 0.000 0.240 284 I C 2.431 178.542 176.117 -0.010 0.000 1.078 284 I CA 0.893 62.193 61.300 -0.000 0.000 1.343 284 I CB -0.250 37.762 38.000 0.020 0.000 1.046 284 I HN 0.159 nan 8.210 nan 0.000 0.405 285 M N 0.628 120.207 119.600 -0.034 0.000 2.159 285 M HA -0.198 4.282 4.480 0.000 0.000 0.263 285 M C 2.046 178.277 176.300 -0.114 0.000 1.063 285 M CA 1.686 56.932 55.300 -0.091 0.000 1.110 285 M CB -1.329 31.183 32.600 -0.147 0.000 1.374 285 M HN 0.387 nan 8.290 nan 0.000 0.411 286 E N -1.086 119.054 120.200 -0.100 0.000 2.511 286 E HA -0.070 4.280 4.350 0.000 0.000 0.196 286 E C 0.756 177.297 176.600 -0.098 0.000 1.066 286 E CA 0.579 56.910 56.400 -0.116 0.000 0.871 286 E CB -0.293 29.341 29.700 -0.109 0.000 0.863 286 E HN 0.415 nan 8.360 nan 0.000 0.520 287 N N 0.093 118.753 118.700 -0.066 0.000 2.197 287 N HA 0.218 4.958 4.740 0.000 0.000 0.201 287 N C -0.359 175.132 175.510 -0.031 0.000 1.148 287 N CA 0.026 53.047 53.050 -0.050 0.000 0.883 287 N CB 0.623 39.091 38.487 -0.032 0.000 1.012 287 N HN 0.102 nan 8.380 nan 0.000 0.507 288 L N 0.599 121.811 121.223 -0.018 0.000 2.379 288 L HA 0.369 4.709 4.340 0.000 0.000 0.269 288 L C 0.798 177.669 176.870 0.001 0.000 1.084 288 L CA -0.589 54.265 54.840 0.024 0.000 0.802 288 L CB 1.176 43.294 42.059 0.098 0.000 1.175 288 L HN 0.090 nan 8.230 nan 0.000 0.448 289 T N -1.469 113.102 114.554 0.028 0.000 2.902 289 T HA 0.203 4.553 4.350 0.000 0.000 0.280 289 T C 0.779 175.530 174.700 0.086 0.000 0.992 289 T CA -0.780 61.329 62.100 0.016 0.000 1.015 289 T CB 1.178 70.054 68.868 0.013 0.000 1.044 289 T HN 0.573 nan 8.240 nan 0.000 0.520 290 M N 1.284 120.928 119.600 0.074 0.000 2.202 290 M HA 0.094 4.574 4.480 0.000 0.000 0.262 290 M C -1.435 175.006 176.300 0.236 0.000 1.063 290 M CA 1.040 56.444 55.300 0.174 0.000 1.097 290 M CB -1.651 31.012 32.600 0.105 0.000 1.382 290 M HN 0.474 nan 8.290 nan 0.000 0.413 291 P HA -0.090 nan 4.420 nan 0.000 0.215 291 P C 1.007 178.372 177.300 0.109 0.000 1.157 291 P CA 1.408 64.580 63.100 0.119 0.000 0.859 291 P CB -0.020 31.725 31.700 0.075 0.000 0.786 292 E N -1.529 118.733 120.200 0.103 0.000 2.058 292 E HA -0.226 4.124 4.350 0.000 0.000 0.194 292 E C 1.819 178.481 176.600 0.103 0.000 0.997 292 E CA 1.077 57.525 56.400 0.080 0.000 0.801 292 E CB -0.663 29.080 29.700 0.072 0.000 0.746 292 E HN 0.232 nan 8.360 nan 0.000 0.450 293 W N 1.429 122.737 121.300 0.013 0.000 2.318 293 W HA -0.225 4.435 4.660 -0.000 0.000 0.313 293 W C 1.684 178.225 176.519 0.035 0.000 1.221 293 W CA 1.578 58.939 57.345 0.027 0.000 1.266 293 W CB -0.411 29.085 29.460 0.059 0.000 1.150 293 W HN -0.004 nan 8.180 nan 0.000 0.496 294 L N 0.221 121.457 121.223 0.021 0.000 2.017 294 L HA -0.232 4.108 4.340 0.000 0.000 0.208 294 L C 2.806 179.553 176.870 -0.204 0.000 1.073 294 L CA 2.053 56.806 54.840 -0.145 0.000 0.745 294 L CB -1.191 40.935 42.059 0.112 0.000 0.894 294 L HN 0.049 nan 8.230 nan 0.000 0.432 295 E N 0.978 121.123 120.200 -0.092 0.000 2.058 295 E HA -0.268 4.082 4.350 0.000 0.000 0.194 295 E C 2.074 178.585 176.600 -0.148 0.000 0.997 295 E CA 1.587 57.936 56.400 -0.085 0.000 0.801 295 E CB 0.042 29.724 29.700 -0.032 0.000 0.746 295 E HN 0.438 nan 8.360 nan 0.000 0.450 296 K N -0.543 119.754 120.400 -0.172 0.000 2.211 296 K HA -0.019 4.301 4.320 0.000 0.000 0.203 296 K C 1.968 178.369 176.600 -0.332 0.000 1.050 296 K CA 0.900 57.072 56.287 -0.193 0.000 0.945 296 K CB 0.030 32.449 32.500 -0.135 0.000 0.732 296 K HN 0.213 nan 8.250 nan 0.000 0.451 297 M N -0.647 118.606 119.600 -0.580 0.000 2.495 297 M HA 0.100 4.580 4.480 0.000 0.000 0.237 297 M C 0.811 176.676 176.300 -0.726 0.000 1.131 297 M CA 0.586 55.375 55.300 -0.851 0.000 1.032 297 M CB 0.314 31.945 32.600 -1.614 0.000 1.513 297 M HN 0.356 nan 8.290 nan 0.000 0.488 298 G N 1.127 109.680 108.800 -0.413 0.000 2.176 298 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 298 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 298 G C -0.651 174.214 174.900 -0.058 0.000 1.024 298 G CA -0.149 44.833 45.100 -0.197 0.000 0.755 298 G HN 0.389 nan 8.290 nan 0.000 0.507 299 Y N 0.779 120.986 120.300 -0.156 0.000 2.331 299 Y HA 0.454 5.004 4.550 -0.000 0.000 0.338 299 Y C 1.055 176.920 175.900 -0.058 0.000 0.992 299 Y CA -2.055 55.972 58.100 -0.120 0.000 1.121 299 Y CB 1.114 39.458 38.460 -0.194 0.000 1.184 299 Y HN 0.363 nan 8.280 nan 0.000 0.469 300 K N 0.366 120.852 120.400 0.145 0.000 2.401 300 K HA 0.275 4.595 4.320 0.000 0.000 0.278 300 K C 0.273 176.930 176.600 0.095 0.000 1.018 300 K CA -0.359 55.979 56.287 0.086 0.000 0.981 300 K CB 0.909 33.442 32.500 0.054 0.000 0.933 300 K HN 0.483 nan 8.250 nan 0.000 0.477 301 S N 3.280 119.034 115.700 0.089 0.000 2.488 301 S HA 0.101 4.571 4.470 0.000 0.000 0.278 301 S C 0.874 175.520 174.600 0.076 0.000 1.259 301 S CA -0.755 57.506 58.200 0.101 0.000 1.061 301 S CB 0.026 63.281 63.200 0.091 0.000 0.910 301 S HN 0.640 nan 8.310 nan 0.000 0.491 302 L N 4.343 125.616 121.223 0.082 0.000 2.558 302 L HA 0.062 4.402 4.340 0.000 0.000 0.225 302 L C 1.926 178.827 176.870 0.051 0.000 1.128 302 L CA 0.324 55.197 54.840 0.056 0.000 0.868 302 L CB -0.299 41.793 42.059 0.055 0.000 1.006 302 L HN 0.767 nan 8.230 nan 0.000 0.454 303 S N -0.976 114.764 115.700 0.066 0.000 2.826 303 S HA 0.363 4.833 4.470 0.000 0.000 0.193 303 S C 1.729 176.358 174.600 0.048 0.000 0.838 303 S CA 0.447 58.681 58.200 0.056 0.000 0.844 303 S CB 0.155 63.404 63.200 0.080 0.000 0.816 303 S HN 0.213 nan 8.310 nan 0.000 0.626 304 A N 3.149 126.005 122.820 0.060 0.000 2.542 304 A HA -0.299 4.021 4.320 0.000 0.000 0.365 304 A C 0.742 178.352 177.584 0.043 0.000 1.621 304 A CA 2.034 54.103 52.037 0.052 0.000 1.021 304 A CB -2.213 16.815 19.000 0.047 0.000 1.485 304 A HN 0.676 nan 8.150 nan 0.000 0.685 305 N N 1.314 120.034 118.700 0.033 0.000 3.271 305 N HA 0.287 5.027 4.740 0.000 0.000 0.303 305 N C 0.247 175.770 175.510 0.022 0.000 1.415 305 N CA 0.448 53.515 53.050 0.028 0.000 1.159 305 N CB 0.266 38.767 38.487 0.023 0.000 1.432 305 N HN 0.616 nan 8.380 nan 0.000 0.521 306 N N 0.588 119.304 118.700 0.028 0.000 2.678 306 N HA -0.257 4.483 4.740 0.000 0.000 0.249 306 N C 0.800 176.306 175.510 -0.007 0.000 1.119 306 N CA 0.683 53.744 53.050 0.019 0.000 0.718 306 N CB -0.757 37.744 38.487 0.023 0.000 1.060 306 N HN 0.546 nan 8.380 nan 0.000 0.552 307 A N -1.422 121.394 122.820 -0.006 0.000 2.259 307 A HA 0.024 4.344 4.320 0.000 0.000 0.212 307 A C 0.633 178.180 177.584 -0.062 0.000 1.178 307 A CA 0.586 52.610 52.037 -0.023 0.000 0.734 307 A CB 0.077 19.073 19.000 -0.006 0.000 0.774 307 A HN 0.237 nan 8.150 nan 0.000 0.481 308 L N 0.693 121.858 121.223 -0.098 0.000 2.296 308 L HA 0.365 4.705 4.340 0.000 0.000 0.286 308 L C 0.134 176.760 176.870 -0.407 0.000 1.023 308 L CA -0.656 54.050 54.840 -0.222 0.000 0.812 308 L CB 1.564 43.531 42.059 -0.153 0.000 1.223 308 L HN 0.272 nan 8.230 nan 0.000 0.421 309 K N 3.734 123.852 120.400 -0.470 0.000 2.138 309 K HA 0.451 4.771 4.320 0.000 0.000 0.263 309 K C -1.503 174.681 176.600 -0.693 0.000 0.965 309 K CA -0.156 55.874 56.287 -0.429 0.000 0.868 309 K CB 1.436 33.824 32.500 -0.186 0.000 1.083 309 K HN 0.304 nan 8.250 nan 0.000 0.443 310 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 310 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 310 Y CB 0.000 38.449 38.460 -0.019 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758