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_D 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 0.000 176.003 175.800 0.338 0.000 0.967 83 F CA 0.000 58.155 58.000 0.258 0.000 1.383 83 F CB 0.000 39.087 39.000 0.144 0.000 1.145 84 T N 1.138 115.941 114.554 0.414 0.000 2.985 84 T HA 0.619 4.968 4.350 -0.000 0.000 0.315 84 T C 0.125 174.972 174.700 0.245 0.000 1.001 84 T CA -0.533 61.769 62.100 0.336 0.000 1.016 84 T CB 1.383 70.382 68.868 0.219 0.000 0.993 84 T HN 0.942 nan 8.240 nan 0.000 0.454 85 G N 1.005 109.928 108.800 0.204 0.000 3.134 85 G HA2 0.440 4.400 3.960 -0.000 0.000 0.158 85 G HA3 0.440 4.400 3.960 -0.000 0.000 0.158 85 G C 1.467 176.432 174.900 0.107 0.000 1.334 85 G CA -0.040 45.143 45.100 0.138 0.000 1.001 85 G HN 0.641 nan 8.290 nan 0.000 0.600 86 V N -1.614 118.343 119.914 0.071 0.000 2.867 86 V HA -0.055 4.065 4.120 -0.000 0.000 0.260 86 V C 1.878 178.006 176.094 0.057 0.000 1.099 86 V CA 2.116 64.449 62.300 0.055 0.000 1.122 86 V CB -0.835 31.008 31.823 0.033 0.000 0.708 86 V HN 0.548 nan 8.190 nan 0.000 0.490 87 Q N 0.891 120.734 119.800 0.072 0.000 2.280 87 Q HA 0.442 4.781 4.340 -0.000 0.000 0.201 87 Q C 0.936 176.991 176.000 0.091 0.000 0.890 87 Q CA 0.421 56.266 55.803 0.070 0.000 0.947 87 Q CB 0.855 29.634 28.738 0.068 0.000 1.081 87 Q HN 0.774 nan 8.270 nan 0.000 0.502 88 G N 0.120 108.986 108.800 0.110 0.000 2.569 88 G HA2 0.743 4.703 3.960 -0.000 0.000 0.300 88 G HA3 0.743 4.703 3.960 -0.000 0.000 0.300 88 G C -1.080 173.875 174.900 0.091 0.000 1.269 88 G CA -0.612 44.565 45.100 0.128 0.000 0.959 88 G HN -0.024 nan 8.290 nan 0.000 0.478 89 R N -0.910 119.632 120.500 0.071 0.000 2.771 89 R HA 0.622 4.962 4.340 -0.000 0.000 0.274 89 R C -1.399 174.915 176.300 0.023 0.000 0.987 89 R CA -0.737 55.379 56.100 0.028 0.000 0.908 89 R CB 2.838 33.122 30.300 -0.027 0.000 1.213 89 R HN 0.357 nan 8.270 nan 0.000 0.468 90 V N 3.488 123.415 119.914 0.022 0.000 2.495 90 V HA 0.403 4.522 4.120 -0.000 0.000 0.298 90 V C 0.345 176.397 176.094 -0.070 0.000 1.031 90 V CA -0.838 61.473 62.300 0.017 0.000 0.871 90 V CB 1.754 33.656 31.823 0.132 0.000 0.988 90 V HN 0.615 nan 8.190 nan 0.000 0.432 91 I N 4.229 124.714 120.570 -0.142 0.000 2.683 91 I HA 0.338 4.507 4.170 -0.000 0.000 0.286 91 I C 1.491 177.495 176.117 -0.189 0.000 1.175 91 I CA 1.597 62.756 61.300 -0.236 0.000 1.429 91 I CB 0.380 38.190 38.000 -0.316 0.000 1.371 91 I HN 0.985 nan 8.210 nan 0.000 0.569 92 G N 4.687 113.363 108.800 -0.208 0.000 2.284 92 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.230 92 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.230 92 G C 0.421 175.214 174.900 -0.179 0.000 1.021 92 G CA 0.595 45.590 45.100 -0.174 0.000 0.619 92 G HN 0.635 nan 8.290 nan 0.000 0.510 93 Y N 0.680 120.780 120.300 -0.333 0.000 2.583 93 Y HA 0.336 4.885 4.550 -0.001 0.000 0.270 93 Y C 2.233 177.903 175.900 -0.383 0.000 1.113 93 Y CA 1.629 59.468 58.100 -0.435 0.000 1.307 93 Y CB 0.283 38.398 38.460 -0.575 0.000 1.369 93 Y HN 0.114 nan 8.280 nan 0.000 0.506 94 D N 1.000 121.230 120.400 -0.283 0.000 2.162 94 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 94 D C 0.276 176.426 176.300 -0.250 0.000 0.964 94 D CA 1.410 55.231 54.000 -0.298 0.000 0.847 94 D CB 0.412 41.128 40.800 -0.140 0.000 0.988 94 D HN 0.389 nan 8.370 nan 0.000 0.480 95 I N -2.981 117.454 120.570 -0.226 0.000 2.740 95 I HA 0.281 4.451 4.170 -0.000 0.000 0.303 95 I C -0.241 175.715 176.117 -0.268 0.000 1.044 95 I CA -0.954 60.204 61.300 -0.237 0.000 1.064 95 I CB 2.416 40.265 38.000 -0.250 0.000 1.249 95 I HN -0.290 nan 8.210 nan 0.000 0.433 96 L N 1.840 122.912 121.223 -0.253 0.000 3.839 96 L HA -0.203 4.137 4.340 -0.000 0.000 0.416 96 L C 0.861 177.629 176.870 -0.169 0.000 1.195 96 L CA 1.172 55.873 54.840 -0.233 0.000 0.946 96 L CB -1.717 40.093 42.059 -0.416 0.000 1.891 96 L HN 0.925 nan 8.230 nan 0.000 0.963 97 R N 0.159 120.552 120.500 -0.177 0.000 2.566 97 R HA 0.123 4.463 4.340 -0.000 0.000 0.273 97 R C 0.580 176.819 176.300 -0.103 0.000 0.981 97 R CA 0.926 56.919 56.100 -0.178 0.000 1.091 97 R CB 0.496 30.655 30.300 -0.235 0.000 0.924 97 R HN 0.299 nan 8.270 nan 0.000 0.411 98 S N 4.572 120.214 115.700 -0.096 0.000 2.523 98 S HA 0.207 4.676 4.470 -0.000 0.000 0.275 98 S C -1.631 172.954 174.600 -0.024 0.000 1.281 98 S CA -1.748 56.430 58.200 -0.036 0.000 1.050 98 S CB 1.332 64.517 63.200 -0.025 0.000 0.937 98 S HN 0.583 nan 8.310 nan 0.000 0.492 99 P HA -0.114 nan 4.420 nan 0.000 0.216 99 P C 0.999 178.324 177.300 0.041 0.000 1.153 99 P CA 1.054 64.164 63.100 0.017 0.000 0.858 99 P CB 0.116 31.833 31.700 0.029 0.000 0.789 100 E N -0.668 119.567 120.200 0.058 0.000 2.171 100 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 100 E C 2.004 178.688 176.600 0.140 0.000 0.997 100 E CA 0.823 57.282 56.400 0.098 0.000 0.810 100 E CB -1.461 28.302 29.700 0.105 0.000 0.738 100 E HN 0.075 nan 8.360 nan 0.000 0.467 101 V N 1.451 121.420 119.914 0.092 0.000 2.261 101 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 101 V C 1.706 177.907 176.094 0.178 0.000 1.047 101 V CA 2.177 64.552 62.300 0.125 0.000 1.015 101 V CB -0.420 31.344 31.823 -0.099 0.000 0.642 101 V HN 0.265 nan 8.190 nan 0.000 0.446 102 D N -0.285 120.162 120.400 0.079 0.000 2.224 102 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 102 D C 2.074 178.438 176.300 0.107 0.000 0.965 102 D CA 0.882 54.928 54.000 0.078 0.000 0.852 102 D CB -0.081 40.732 40.800 0.022 0.000 0.947 102 D HN 0.451 nan 8.370 nan 0.000 0.494 103 K N 0.839 121.302 120.400 0.105 0.000 2.486 103 K HA 0.118 4.437 4.320 -0.000 0.000 0.194 103 K C 0.903 177.590 176.600 0.144 0.000 1.033 103 K CA -0.198 56.151 56.287 0.105 0.000 1.004 103 K CB 0.361 32.911 32.500 0.084 0.000 0.798 103 K HN -0.014 nan 8.250 nan 0.000 0.495 104 A N 1.817 124.765 122.820 0.212 0.000 2.466 104 A HA 0.142 4.462 4.320 -0.000 0.000 0.238 104 A C -0.130 177.614 177.584 0.267 0.000 1.074 104 A CA 0.237 52.436 52.037 0.270 0.000 0.774 104 A CB 0.273 19.514 19.000 0.403 0.000 1.015 104 A HN -0.005 nan 8.150 nan 0.000 0.498 105 K N 1.347 121.849 120.400 0.170 0.000 2.378 105 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 105 K C -2.811 173.674 176.600 -0.192 0.000 0.931 105 K CA -2.058 54.251 56.287 0.036 0.000 0.794 105 K CB 1.784 34.295 32.500 0.019 0.000 1.181 105 K HN 0.497 nan 8.250 nan 0.000 0.425 106 P HA 0.099 nan 4.420 nan 0.000 0.276 106 P C 0.334 177.363 177.300 -0.451 0.000 1.230 106 P CA -0.172 62.379 63.100 -0.914 0.000 0.776 106 P CB 0.826 31.993 31.700 -0.889 0.000 0.888 107 L N 2.351 123.313 121.223 -0.436 0.000 2.156 107 L HA -0.010 4.329 4.340 -0.000 0.000 0.208 107 L C 0.990 177.927 176.870 0.112 0.000 1.095 107 L CA 1.471 56.246 54.840 -0.108 0.000 0.770 107 L CB -0.587 41.457 42.059 -0.024 0.000 0.914 107 L HN 0.518 nan 8.230 nan 0.000 0.439 108 F N -3.107 116.699 119.950 -0.240 0.000 3.569 108 F HA 0.457 4.984 4.527 -0.000 0.000 0.328 108 F C -0.898 174.794 175.800 -0.180 0.000 1.077 108 F CA -1.166 56.730 58.000 -0.173 0.000 0.832 108 F CB 0.841 39.769 39.000 -0.119 0.000 1.588 108 F HN -0.263 nan 8.300 nan 0.000 0.482 109 T N -1.799 112.806 114.554 0.085 0.000 2.909 109 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 109 T C -1.539 173.240 174.700 0.130 0.000 1.073 109 T CA -0.542 61.533 62.100 -0.041 0.000 0.999 109 T CB 2.441 71.298 68.868 -0.018 0.000 1.098 109 T HN 0.937 nan 8.240 nan 0.000 0.477 110 E N 0.938 121.174 120.200 0.060 0.000 2.238 110 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 110 E C -0.570 176.070 176.600 0.066 0.000 0.887 110 E CA -0.827 55.645 56.400 0.119 0.000 0.769 110 E CB 1.882 31.672 29.700 0.150 0.000 1.187 110 E HN 0.766 nan 8.360 nan 0.000 0.416 111 T N 3.005 117.598 114.554 0.064 0.000 2.926 111 T HA 0.097 4.447 4.350 -0.000 0.000 0.307 111 T C -0.033 174.702 174.700 0.058 0.000 1.059 111 T CA -0.139 61.985 62.100 0.040 0.000 1.122 111 T CB 0.618 69.508 68.868 0.037 0.000 0.972 111 T HN 0.411 nan 8.240 nan 0.000 0.545 112 Q N 1.625 121.438 119.800 0.021 0.000 2.587 112 Q HA 0.323 4.663 4.340 -0.000 0.000 0.293 112 Q C 1.088 177.075 176.000 -0.021 0.000 1.083 112 Q CA -1.231 54.615 55.803 0.072 0.000 0.792 112 Q CB 0.895 29.697 28.738 0.107 0.000 1.484 112 Q HN 0.839 nan 8.270 nan 0.000 0.446 113 W N 1.450 122.785 121.300 0.058 0.000 2.361 113 W HA -0.197 4.463 4.660 -0.001 0.000 0.270 113 W C 0.082 176.610 176.519 0.014 0.000 1.210 113 W CA 1.896 59.265 57.345 0.040 0.000 1.174 113 W CB -0.528 28.967 29.460 0.057 0.000 1.131 113 W HN 0.865 nan 8.180 nan 0.000 0.575 114 D N -0.782 119.045 120.400 -0.956 0.000 2.366 114 D HA 0.166 4.805 4.640 -0.000 0.000 0.205 114 D C 1.740 177.806 176.300 -0.389 0.000 1.022 114 D CA 0.830 54.301 54.000 -0.880 0.000 0.868 114 D CB -0.640 39.329 40.800 -1.384 0.000 0.953 114 D HN 0.216 nan 8.370 nan 0.000 0.514 115 G N 0.631 109.261 108.800 -0.284 0.000 2.215 115 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.198 115 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.198 115 G C -0.027 174.790 174.900 -0.138 0.000 1.047 115 G CA 0.107 45.119 45.100 -0.147 0.000 0.747 115 G HN 0.745 nan 8.290 nan 0.000 0.495 116 S N -0.763 114.840 115.700 -0.162 0.000 2.509 116 S HA 0.730 5.200 4.470 -0.000 0.000 0.297 116 S C -0.316 174.252 174.600 -0.054 0.000 1.118 116 S CA -0.882 57.254 58.200 -0.106 0.000 1.074 116 S CB 2.567 65.690 63.200 -0.129 0.000 1.038 116 S HN 0.111 nan 8.310 nan 0.000 0.498 117 E N 2.043 122.225 120.200 -0.030 0.000 1.941 117 E HA 0.197 4.546 4.350 -0.000 0.000 0.275 117 E C -0.598 175.997 176.600 -0.008 0.000 1.113 117 E CA -0.543 55.849 56.400 -0.012 0.000 0.878 117 E CB 0.724 30.417 29.700 -0.011 0.000 1.070 117 E HN 0.665 nan 8.360 nan 0.000 0.399 118 L N 6.724 127.950 121.223 0.004 0.000 2.600 118 L HA 0.140 4.479 4.340 -0.000 0.000 0.278 118 L C -2.183 174.647 176.870 -0.066 0.000 1.139 118 L CA -1.063 53.785 54.840 0.013 0.000 0.933 118 L CB -0.037 42.056 42.059 0.056 0.000 1.266 118 L HN 0.143 nan 8.230 nan 0.000 0.471 119 P HA 0.077 nan 4.420 nan 0.000 0.268 119 P C -0.910 176.169 177.300 -0.368 0.000 1.208 119 P CA 0.019 62.974 63.100 -0.241 0.000 0.777 119 P CB 0.961 32.573 31.700 -0.146 0.000 0.875 120 I N 2.187 122.318 120.570 -0.732 0.000 2.582 120 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 120 I C -0.165 175.436 176.117 -0.859 0.000 1.066 120 I CA -0.831 60.030 61.300 -0.732 0.000 1.053 120 I CB 1.324 38.661 38.000 -1.104 0.000 1.241 120 I HN 0.354 nan 8.210 nan 0.000 0.421 121 Y N 1.697 121.576 120.300 -0.703 0.000 2.634 121 Y HA 0.381 4.931 4.550 -0.000 0.000 0.340 121 Y C -0.030 175.635 175.900 -0.392 0.000 1.058 121 Y CA -1.077 56.619 58.100 -0.674 0.000 1.081 121 Y CB 1.194 38.845 38.460 -1.349 0.000 1.295 121 Y HN 0.489 nan 8.280 nan 0.000 0.487 122 D N 0.095 120.485 120.400 -0.016 0.000 2.256 122 D HA 0.475 5.115 4.640 -0.000 0.000 0.250 122 D C 0.263 176.690 176.300 0.211 0.000 1.093 122 D CA -0.019 54.027 54.000 0.077 0.000 0.882 122 D CB 1.439 42.303 40.800 0.107 0.000 1.185 122 D HN 0.673 nan 8.370 nan 0.000 0.437 123 A N 3.691 126.620 122.820 0.182 0.000 2.252 123 A HA -0.014 4.306 4.320 -0.000 0.000 0.207 123 A C 1.836 179.520 177.584 0.168 0.000 1.194 123 A CA 0.360 52.548 52.037 0.251 0.000 0.809 123 A CB -0.356 18.694 19.000 0.084 0.000 0.814 123 A HN 0.555 nan 8.150 nan 0.000 0.482 124 K N 1.110 121.614 120.400 0.173 0.000 2.074 124 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 124 K C -1.040 175.652 176.600 0.154 0.000 1.048 124 K CA 2.019 58.406 56.287 0.167 0.000 0.926 124 K CB -1.161 31.454 32.500 0.193 0.000 0.713 124 K HN 0.339 nan 8.250 nan 0.000 0.444 125 P HA -0.175 nan 4.420 nan 0.000 0.214 125 P C 1.046 178.357 177.300 0.019 0.000 1.163 125 P CA 1.131 64.289 63.100 0.097 0.000 0.889 125 P CB 0.017 31.781 31.700 0.107 0.000 0.790 126 L N -0.830 120.375 121.223 -0.030 0.000 2.083 126 L HA -0.188 4.151 4.340 -0.000 0.000 0.209 126 L C 2.464 179.279 176.870 -0.091 0.000 1.083 126 L CA 1.834 56.615 54.840 -0.099 0.000 0.752 126 L CB -1.691 40.282 42.059 -0.143 0.000 0.899 126 L HN 0.063 nan 8.230 nan 0.000 0.433 127 Q N -0.994 118.753 119.800 -0.088 0.000 2.083 127 Q HA -0.176 4.164 4.340 -0.000 0.000 0.198 127 Q C 1.812 177.792 176.000 -0.034 0.000 0.969 127 Q CA 1.407 57.095 55.803 -0.191 0.000 0.838 127 Q CB -0.178 28.281 28.738 -0.464 0.000 0.900 127 Q HN 0.420 nan 8.270 nan 0.000 0.436 128 D N 0.953 121.422 120.400 0.115 0.000 2.117 128 D HA -0.134 4.505 4.640 -0.000 0.000 0.197 128 D C 1.823 178.177 176.300 0.090 0.000 0.987 128 D CA 1.347 55.457 54.000 0.184 0.000 0.829 128 D CB -0.284 40.618 40.800 0.170 0.000 0.961 128 D HN 0.274 nan 8.370 nan 0.000 0.460 129 A N 0.611 123.448 122.820 0.028 0.000 1.884 129 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 129 A C 2.150 179.705 177.584 -0.049 0.000 1.197 129 A CA 1.535 53.562 52.037 -0.018 0.000 0.637 129 A CB -1.022 17.930 19.000 -0.081 0.000 0.827 129 A HN 0.311 nan 8.150 nan 0.000 0.450 130 L N -0.220 120.935 121.223 -0.113 0.000 2.265 130 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 130 L C 2.217 179.016 176.870 -0.120 0.000 1.117 130 L CA 1.500 56.207 54.840 -0.222 0.000 0.782 130 L CB -0.135 41.722 42.059 -0.335 0.000 0.914 130 L HN 0.184 nan 8.230 nan 0.000 0.441 131 V N -0.982 118.940 119.914 0.014 0.000 2.488 131 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 131 V C 2.499 178.671 176.094 0.131 0.000 1.046 131 V CA 1.294 63.649 62.300 0.091 0.000 1.053 131 V CB -0.637 31.266 31.823 0.133 0.000 0.679 131 V HN 0.385 nan 8.190 nan 0.000 0.458 132 E N -0.287 120.008 120.200 0.157 0.000 2.058 132 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 132 E C 2.062 178.907 176.600 0.408 0.000 0.997 132 E CA 1.787 58.348 56.400 0.268 0.000 0.801 132 E CB -0.353 29.544 29.700 0.328 0.000 0.746 132 E HN 0.714 nan 8.360 nan 0.000 0.450 133 Y N 0.328 120.712 120.300 0.139 0.000 2.114 133 Y HA -0.104 4.446 4.550 -0.000 0.000 0.284 133 Y C 2.257 178.391 175.900 0.390 0.000 1.119 133 Y CA 1.436 59.645 58.100 0.182 0.000 1.108 133 Y CB -0.676 37.719 38.460 -0.108 0.000 0.995 133 Y HN -0.036 nan 8.280 nan 0.000 0.491 134 F N -0.046 119.984 119.950 0.134 0.000 2.234 134 F HA 0.101 4.627 4.527 -0.001 0.000 0.299 134 F C 1.641 177.457 175.800 0.026 0.000 1.087 134 F CA 0.336 58.369 58.000 0.054 0.000 1.340 134 F CB -0.558 38.511 39.000 0.115 0.000 1.031 134 F HN 0.306 nan 8.300 nan 0.000 0.500 135 G N 0.630 109.560 108.800 0.216 0.000 2.725 135 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 135 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 135 G C -0.396 174.546 174.900 0.069 0.000 1.357 135 G CA -0.447 44.696 45.100 0.071 0.000 0.866 135 G HN 0.419 nan 8.290 nan 0.000 0.548 136 T N -3.058 111.496 114.554 -0.001 0.000 2.949 136 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 136 T C 1.111 175.762 174.700 -0.081 0.000 1.034 136 T CA 0.618 62.708 62.100 -0.017 0.000 1.018 136 T CB 2.096 70.957 68.868 -0.011 0.000 1.135 136 T HN 0.749 nan 8.240 nan 0.000 0.532 137 E N -0.069 120.078 120.200 -0.089 0.000 2.147 137 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 137 E C 1.745 178.278 176.600 -0.112 0.000 1.005 137 E CA 1.616 57.938 56.400 -0.130 0.000 0.810 137 E CB -0.015 29.631 29.700 -0.090 0.000 0.736 137 E HN 0.585 nan 8.360 nan 0.000 0.460 138 Q N -0.240 119.516 119.800 -0.073 0.000 2.269 138 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 138 Q C 0.156 176.123 176.000 -0.055 0.000 0.946 138 Q CA 0.686 56.456 55.803 -0.056 0.000 0.877 138 Q CB 0.213 28.928 28.738 -0.038 0.000 0.963 138 Q HN 0.127 nan 8.270 nan 0.000 0.472 139 D N 0.151 120.513 120.400 -0.064 0.000 2.613 139 D HA 0.159 4.799 4.640 -0.000 0.000 0.312 139 D C -0.901 175.347 176.300 -0.087 0.000 1.202 139 D CA -0.155 53.802 54.000 -0.071 0.000 0.825 139 D CB 0.414 41.173 40.800 -0.069 0.000 1.113 139 D HN -0.170 nan 8.370 nan 0.000 0.502 140 R N 1.578 122.029 120.500 -0.082 0.000 2.404 140 R HA 0.328 4.668 4.340 -0.000 0.000 0.315 140 R C 0.918 177.220 176.300 0.003 0.000 1.032 140 R CA 0.506 56.572 56.100 -0.056 0.000 0.992 140 R CB 0.948 31.186 30.300 -0.103 0.000 0.959 140 R HN 0.299 nan 8.270 nan 0.000 0.428 141 R N 0.863 121.357 120.500 -0.010 0.000 2.051 141 R HA 0.246 4.586 4.340 -0.000 0.000 0.121 141 R C 0.150 176.217 176.300 -0.389 0.000 1.832 141 R CA -0.649 55.278 56.100 -0.288 0.000 1.595 141 R CB 0.221 30.300 30.300 -0.369 0.000 1.315 141 R HN 0.512 nan 8.270 nan 0.000 0.472 142 H N 1.718 120.744 119.070 -0.074 0.000 2.483 142 H HA 0.124 4.680 4.556 -0.000 0.000 0.224 142 H C -0.778 174.376 175.328 -0.289 0.000 1.690 142 H CA -0.308 55.583 56.048 -0.263 0.000 1.217 142 H CB -0.646 28.811 29.762 -0.508 0.000 1.619 142 H HN 0.324 nan 8.280 nan 0.000 0.528 143 Y N -0.291 119.840 120.300 -0.282 0.000 2.289 143 Y HA 0.535 5.085 4.550 -0.000 0.000 0.332 143 Y C -2.444 173.144 175.900 -0.520 0.000 1.324 143 Y CA -3.068 54.675 58.100 -0.596 0.000 1.478 143 Y CB -0.529 37.726 38.460 -0.341 0.000 1.378 143 Y HN 0.002 nan 8.280 nan 0.000 0.558 144 P HA 0.255 nan 4.420 nan 0.000 0.275 144 P C -0.966 176.252 177.300 -0.137 0.000 1.228 144 P CA -0.170 62.781 63.100 -0.247 0.000 0.786 144 P CB 0.755 32.340 31.700 -0.192 0.000 0.927 145 A N 4.779 127.513 122.820 -0.142 0.000 2.540 145 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 145 A C -1.921 175.664 177.584 0.002 0.000 1.061 145 A CA -0.736 51.243 52.037 -0.095 0.000 0.758 145 A CB -1.314 17.654 19.000 -0.052 0.000 0.991 145 A HN 0.431 nan 8.150 nan 0.000 0.502 146 P HA 0.167 nan 4.420 nan 0.000 0.255 146 P C 1.014 178.332 177.300 0.030 0.000 1.173 146 P CA 2.140 65.271 63.100 0.052 0.000 0.780 146 P CB 0.199 31.936 31.700 0.060 0.000 0.758 147 G N 2.248 111.051 108.800 0.004 0.000 2.159 147 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 147 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 147 G C 0.410 175.333 174.900 0.038 0.000 0.977 147 G CA 0.189 45.285 45.100 -0.006 0.000 0.652 147 G HN 0.708 nan 8.290 nan 0.000 0.531 148 S N -0.572 115.157 115.700 0.048 0.000 2.600 148 S HA 0.667 5.137 4.470 -0.000 0.000 0.265 148 S C -0.169 174.517 174.600 0.142 0.000 1.325 148 S CA -0.332 57.958 58.200 0.149 0.000 1.002 148 S CB 1.036 64.284 63.200 0.081 0.000 0.921 148 S HN 0.452 nan 8.310 nan 0.000 0.554 149 F N 1.258 121.218 119.950 0.017 0.000 2.308 149 F HA 0.439 4.966 4.527 -0.000 0.000 0.370 149 F C -0.207 175.615 175.800 0.037 0.000 1.100 149 F CA -1.297 56.717 58.000 0.023 0.000 1.108 149 F CB 0.787 39.798 39.000 0.018 0.000 1.293 149 F HN 0.346 nan 8.300 nan 0.000 0.478 150 I N 4.455 125.095 120.570 0.117 0.000 2.304 150 I HA 0.214 4.383 4.170 -0.000 0.000 0.291 150 I C 0.071 176.269 176.117 0.134 0.000 1.018 150 I CA -0.746 60.632 61.300 0.129 0.000 1.260 150 I CB 1.053 39.111 38.000 0.098 0.000 1.390 150 I HN 0.135 nan 8.210 nan 0.000 0.475 151 V N 7.130 127.143 119.914 0.165 0.000 2.583 151 V HA 0.316 4.436 4.120 -0.000 0.000 0.287 151 V C -0.134 176.111 176.094 0.252 0.000 1.051 151 V CA 0.182 62.567 62.300 0.142 0.000 1.010 151 V CB 1.142 33.006 31.823 0.067 0.000 0.988 151 V HN 0.961 nan 8.190 nan 0.000 0.478 152 C N 5.073 124.482 119.300 0.180 0.000 2.802 152 C HA 0.810 5.269 4.460 -0.000 0.000 0.307 152 C C 0.401 175.463 174.990 0.121 0.000 1.222 152 C CA -1.005 58.121 59.018 0.180 0.000 1.580 152 C CB 1.231 29.000 27.740 0.048 0.000 2.119 152 C HN 1.047 nan 8.230 nan 0.000 0.479 153 A N 3.605 126.467 122.820 0.070 0.000 2.309 153 A HA 0.691 5.011 4.320 -0.000 0.000 0.290 153 A C -0.164 177.338 177.584 -0.137 0.000 1.206 153 A CA -0.047 51.956 52.037 -0.058 0.000 0.850 153 A CB -0.026 18.851 19.000 -0.205 0.000 1.118 153 A HN 1.000 nan 8.150 nan 0.000 0.523 154 N N 1.994 120.640 118.700 -0.091 0.000 2.405 154 N HA 0.490 5.229 4.740 -0.000 0.000 0.274 154 N C -1.616 173.849 175.510 -0.075 0.000 1.170 154 N CA -0.692 52.302 53.050 -0.093 0.000 0.848 154 N CB 1.454 39.902 38.487 -0.065 0.000 1.629 154 N HN 0.463 nan 8.380 nan 0.000 0.481 155 K N 0.010 120.360 120.400 -0.084 0.000 2.502 155 K HA 0.757 5.077 4.320 -0.000 0.000 0.257 155 K C -0.824 175.726 176.600 -0.084 0.000 0.938 155 K CA -0.904 55.335 56.287 -0.079 0.000 0.819 155 K CB 2.693 35.139 32.500 -0.090 0.000 1.333 155 K HN 0.762 nan 8.250 nan 0.000 0.434 156 G N 0.123 108.874 108.800 -0.080 0.000 2.725 156 G HA2 0.738 4.698 3.960 -0.000 0.000 0.288 156 G HA3 0.738 4.698 3.960 -0.000 0.000 0.288 156 G C -1.786 173.058 174.900 -0.093 0.000 1.399 156 G CA -0.588 44.465 45.100 -0.079 0.000 0.859 156 G HN 0.370 nan 8.290 nan 0.000 0.479 157 V N -1.037 118.823 119.914 -0.090 0.000 3.098 157 V HA 0.791 4.911 4.120 -0.000 0.000 0.294 157 V C -1.155 174.906 176.094 -0.054 0.000 1.351 157 V CA -0.169 62.079 62.300 -0.086 0.000 0.999 157 V CB 2.131 33.866 31.823 -0.146 0.000 1.104 157 V HN 1.173 nan 8.190 nan 0.000 0.438 158 T N 4.114 118.647 114.554 -0.034 0.000 2.900 158 T HA 0.932 5.282 4.350 -0.000 0.000 0.295 158 T C -0.915 173.781 174.700 -0.006 0.000 1.044 158 T CA 0.306 62.398 62.100 -0.014 0.000 0.995 158 T CB 1.519 70.379 68.868 -0.012 0.000 1.072 158 T HN 1.938 nan 8.240 nan 0.000 0.473 159 A N 3.216 126.039 122.820 0.005 0.000 2.566 159 A HA 0.691 5.010 4.320 -0.000 0.000 0.297 159 A C -0.939 176.646 177.584 0.000 0.000 1.059 159 A CA -0.793 51.247 52.037 0.004 0.000 0.691 159 A CB 1.319 20.331 19.000 0.020 0.000 1.282 159 A HN 0.786 nan 8.150 nan 0.000 0.401 160 E N 0.902 121.092 120.200 -0.017 0.000 2.319 160 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 160 E C -0.423 176.142 176.600 -0.059 0.000 1.050 160 E CA -0.801 55.582 56.400 -0.028 0.000 0.878 160 E CB 1.166 30.845 29.700 -0.034 0.000 1.066 160 E HN 0.387 nan 8.360 nan 0.000 0.406 161 R N 2.989 123.451 120.500 -0.063 0.000 2.407 161 R HA 0.278 4.617 4.340 -0.000 0.000 0.298 161 R C -2.722 173.522 176.300 -0.094 0.000 1.166 161 R CA -2.409 53.620 56.100 -0.118 0.000 1.006 161 R CB 0.584 30.852 30.300 -0.053 0.000 1.145 161 R HN 0.375 nan 8.270 nan 0.000 0.538 162 P HA 0.005 nan 4.420 nan 0.000 0.269 162 P C 0.687 177.960 177.300 -0.044 0.000 1.217 162 P CA -0.305 62.753 63.100 -0.070 0.000 0.783 162 P CB 0.958 32.612 31.700 -0.076 0.000 0.898 163 K N 1.291 121.674 120.400 -0.028 0.000 2.117 163 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 163 K C 1.362 177.957 176.600 -0.008 0.000 1.053 163 K CA 2.142 58.420 56.287 -0.014 0.000 0.935 163 K CB -0.163 32.329 32.500 -0.013 0.000 0.719 163 K HN 0.620 nan 8.250 nan 0.000 0.460 164 N N -0.429 118.265 118.700 -0.011 0.000 2.591 164 N HA -0.128 4.612 4.740 -0.000 0.000 0.275 164 N C -0.768 174.736 175.510 -0.010 0.000 0.863 164 N CA 0.031 53.079 53.050 -0.003 0.000 1.019 164 N CB -0.197 38.290 38.487 -0.001 0.000 1.674 164 N HN -0.149 nan 8.380 nan 0.000 1.001 165 D N 1.698 122.087 120.400 -0.018 0.000 6.521 165 D HA -0.075 4.565 4.640 -0.000 0.000 0.249 165 D C 0.160 176.435 176.300 -0.041 0.000 1.546 165 D CA 0.495 54.479 54.000 -0.026 0.000 1.189 165 D CB -0.403 40.379 40.800 -0.031 0.000 1.515 165 D HN 0.431 nan 8.370 nan 0.000 0.872 166 A N 3.949 126.755 122.820 -0.023 0.000 2.543 166 A HA 0.138 4.458 4.320 -0.000 0.000 0.258 166 A C -0.353 177.208 177.584 -0.039 0.000 1.391 166 A CA -0.374 51.650 52.037 -0.023 0.000 1.066 166 A CB -0.092 18.934 19.000 0.044 0.000 0.972 166 A HN 0.425 nan 8.150 nan 0.000 0.560 167 D N 0.285 120.646 120.400 -0.064 0.000 2.549 167 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 167 D C -0.516 175.728 176.300 -0.092 0.000 1.153 167 D CA -0.549 53.414 54.000 -0.061 0.000 0.861 167 D CB 0.916 41.695 40.800 -0.035 0.000 1.207 167 D HN -0.026 nan 8.370 nan 0.000 0.543 168 M N 1.660 121.189 119.600 -0.117 0.000 2.383 168 M HA 0.143 4.622 4.480 -0.000 0.000 0.337 168 M C 0.178 176.433 176.300 -0.076 0.000 1.422 168 M CA -0.177 55.045 55.300 -0.131 0.000 1.333 168 M CB -0.444 32.051 32.600 -0.174 0.000 1.488 168 M HN 0.059 nan 8.290 nan 0.000 0.454 169 K N 4.432 124.795 120.400 -0.063 0.000 2.363 169 K HA 0.133 4.453 4.320 -0.000 0.000 0.289 169 K C -1.503 175.075 176.600 -0.037 0.000 1.063 169 K CA -1.230 55.032 56.287 -0.042 0.000 0.967 169 K CB 0.341 32.820 32.500 -0.035 0.000 0.987 169 K HN 0.303 nan 8.250 nan 0.000 0.473 170 P HA -0.101 nan 4.420 nan 0.000 0.231 170 P C 0.753 178.045 177.300 -0.014 0.000 1.158 170 P CA 0.583 63.670 63.100 -0.022 0.000 0.763 170 P CB 0.217 31.910 31.700 -0.011 0.000 0.805 171 G N -0.703 108.088 108.800 -0.014 0.000 3.295 171 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.231 171 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.231 171 G C 0.235 175.125 174.900 -0.016 0.000 1.277 171 G CA -0.059 45.037 45.100 -0.008 0.000 1.013 171 G HN 0.297 nan 8.290 nan 0.000 0.509 172 Q N -1.440 118.341 119.800 -0.032 0.000 2.458 172 Q HA 0.714 5.054 4.340 -0.000 0.000 0.282 172 Q C -0.235 175.723 176.000 -0.069 0.000 1.106 172 Q CA -0.767 55.000 55.803 -0.060 0.000 0.814 172 Q CB 2.708 31.390 28.738 -0.093 0.000 1.425 172 Q HN 0.269 nan 8.270 nan 0.000 0.437 173 G N -0.706 108.033 108.800 -0.102 0.000 2.451 173 G HA2 0.266 4.226 3.960 -0.000 0.000 0.292 173 G HA3 0.266 4.226 3.960 -0.000 0.000 0.292 173 G C -1.345 173.492 174.900 -0.104 0.000 1.427 173 G CA -0.489 44.563 45.100 -0.081 0.000 0.792 173 G HN 0.602 nan 8.290 nan 0.000 0.498 174 Y N 0.039 120.366 120.300 0.046 0.000 2.389 174 Y HA 0.387 4.936 4.550 -0.000 0.000 0.292 174 Y C 1.935 177.898 175.900 0.105 0.000 1.117 174 Y CA 0.963 59.094 58.100 0.051 0.000 1.195 174 Y CB 0.455 38.923 38.460 0.013 0.000 1.076 174 Y HN 0.696 nan 8.280 nan 0.000 0.548 175 G N -0.546 108.477 108.800 0.372 0.000 2.600 175 G HA2 0.568 4.528 3.960 -0.000 0.000 0.303 175 G HA3 0.568 4.528 3.960 -0.000 0.000 0.303 175 G C -1.852 173.228 174.900 0.299 0.000 1.253 175 G CA -0.531 44.743 45.100 0.290 0.000 0.974 175 G HN -0.138 nan 8.290 nan 0.000 0.483 176 V N 1.162 121.219 119.914 0.238 0.000 2.888 176 V HA 0.872 4.991 4.120 -0.000 0.000 0.309 176 V C -1.509 174.769 176.094 0.307 0.000 1.114 176 V CA -0.692 61.745 62.300 0.227 0.000 0.940 176 V CB 1.936 33.828 31.823 0.114 0.000 1.021 176 V HN 0.922 nan 8.190 nan 0.000 0.426 177 W N 3.781 125.180 121.300 0.165 0.000 3.032 177 W HA 0.885 5.544 4.660 -0.000 0.000 0.341 177 W C -1.147 175.477 176.519 0.176 0.000 1.202 177 W CA -0.613 56.861 57.345 0.215 0.000 1.132 177 W CB 1.126 30.712 29.460 0.212 0.000 1.465 177 W HN 0.717 nan 8.180 nan 0.000 0.576 178 S N 0.631 116.523 115.700 0.319 0.000 2.588 178 S HA 0.912 5.381 4.470 -0.000 0.000 0.275 178 S C -1.123 173.667 174.600 0.317 0.000 1.130 178 S CA -0.673 57.595 58.200 0.113 0.000 0.855 178 S CB 1.937 65.149 63.200 0.019 0.000 1.116 178 S HN 1.360 nan 8.310 nan 0.000 0.472 179 A N 0.795 123.694 122.820 0.131 0.000 2.572 179 A HA 0.894 5.214 4.320 -0.000 0.000 0.295 179 A C -1.480 176.001 177.584 -0.171 0.000 1.072 179 A CA -0.731 51.249 52.037 -0.095 0.000 0.691 179 A CB 1.332 20.266 19.000 -0.109 0.000 1.291 179 A HN 1.239 nan 8.150 nan 0.000 0.404 180 I N 0.296 120.702 120.570 -0.272 0.000 2.692 180 I HA 0.721 4.891 4.170 -0.000 0.000 0.293 180 I C -0.502 175.511 176.117 -0.174 0.000 1.200 180 I CA -0.351 60.845 61.300 -0.173 0.000 1.036 180 I CB 1.998 39.912 38.000 -0.143 0.000 1.258 180 I HN 1.099 nan 8.210 nan 0.000 0.421 181 A N 6.704 129.459 122.820 -0.107 0.000 2.414 181 A HA 0.852 5.172 4.320 -0.000 0.000 0.306 181 A C -1.730 175.744 177.584 -0.182 0.000 1.054 181 A CA -0.472 51.471 52.037 -0.156 0.000 0.724 181 A CB 1.657 20.541 19.000 -0.193 0.000 1.267 181 A HN 0.628 nan 8.150 nan 0.000 0.418 182 I N 0.909 121.271 120.570 -0.347 0.000 2.498 182 I HA 0.658 4.828 4.170 -0.000 0.000 0.290 182 I C -0.797 174.844 176.117 -0.794 0.000 1.032 182 I CA -0.070 60.788 61.300 -0.736 0.000 1.073 182 I CB 2.320 39.753 38.000 -0.944 0.000 1.251 182 I HN 0.401 nan 8.210 nan 0.000 0.426 183 S N 7.307 122.474 115.700 -0.888 0.000 2.707 183 S HA 0.546 5.016 4.470 -0.000 0.000 0.312 183 S C -0.860 173.418 174.600 -0.537 0.000 1.116 183 S CA -0.329 57.395 58.200 -0.793 0.000 1.078 183 S CB 0.340 62.793 63.200 -1.245 0.000 0.997 183 S HN 0.360 nan 8.310 nan 0.000 0.477 184 F N 2.656 122.576 119.950 -0.050 0.000 2.472 184 F HA 0.470 4.996 4.527 -0.000 0.000 0.364 184 F C 1.090 177.060 175.800 0.284 0.000 1.090 184 F CA -0.854 57.164 58.000 0.029 0.000 1.188 184 F CB 0.258 39.188 39.000 -0.117 0.000 1.105 184 F HN 0.654 nan 8.300 nan 0.000 0.536 185 A N 4.497 127.600 122.820 0.471 0.000 2.483 185 A HA 0.120 4.439 4.320 -0.000 0.000 0.238 185 A C 1.687 179.395 177.584 0.206 0.000 1.070 185 A CA -0.347 51.868 52.037 0.296 0.000 0.770 185 A CB 0.282 19.387 19.000 0.174 0.000 1.008 185 A HN 0.937 nan 8.150 nan 0.000 0.497 186 K N 0.186 120.654 120.400 0.112 0.000 2.062 186 K HA -0.125 4.194 4.320 -0.000 0.000 0.205 186 K C -0.335 176.308 176.600 0.071 0.000 1.051 186 K CA 1.584 57.928 56.287 0.093 0.000 0.941 186 K CB 0.102 32.632 32.500 0.050 0.000 0.719 186 K HN 0.752 nan 8.250 nan 0.000 0.440 187 D N 0.601 121.033 120.400 0.052 0.000 2.458 187 D HA 0.190 4.830 4.640 -0.000 0.000 0.258 187 D C -2.291 174.038 176.300 0.049 0.000 1.134 187 D CA -2.541 51.486 54.000 0.044 0.000 0.915 187 D CB 1.593 42.414 40.800 0.034 0.000 1.028 187 D HN -0.022 nan 8.370 nan 0.000 0.508 188 P HA 0.028 nan 4.420 nan 0.000 0.239 188 P C 0.818 178.147 177.300 0.047 0.000 1.184 188 P CA 0.593 63.736 63.100 0.071 0.000 0.760 188 P CB 0.493 32.242 31.700 0.082 0.000 0.884 189 T N -1.497 113.077 114.554 0.033 0.000 3.010 189 T HA 0.012 4.361 4.350 -0.000 0.000 0.252 189 T C 1.609 176.318 174.700 0.016 0.000 1.047 189 T CA 0.715 62.828 62.100 0.022 0.000 1.140 189 T CB 0.034 68.913 68.868 0.018 0.000 0.885 189 T HN 0.182 nan 8.240 nan 0.000 0.464 190 K N 0.383 120.792 120.400 0.016 0.000 2.244 190 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 190 K C -0.385 176.211 176.600 -0.006 0.000 1.052 190 K CA 0.673 56.964 56.287 0.005 0.000 0.980 190 K CB 0.519 33.027 32.500 0.013 0.000 0.838 190 K HN 0.165 nan 8.250 nan 0.000 0.481 191 D N 0.386 120.788 120.400 0.004 0.000 2.340 191 D HA 0.113 4.752 4.640 -0.000 0.000 0.240 191 D C -1.168 175.155 176.300 0.038 0.000 1.001 191 D CA -0.306 53.689 54.000 -0.008 0.000 0.888 191 D CB 2.151 42.926 40.800 -0.041 0.000 1.310 191 D HN -0.034 nan 8.370 nan 0.000 0.474 192 S N -0.063 115.669 115.700 0.053 0.000 2.616 192 S HA 0.390 4.860 4.470 -0.000 0.000 0.277 192 S C -0.008 174.772 174.600 0.300 0.000 1.234 192 S CA -0.453 57.838 58.200 0.152 0.000 1.028 192 S CB 0.683 63.950 63.200 0.111 0.000 0.988 192 S HN 0.309 nan 8.310 nan 0.000 0.522 193 S N 3.143 119.019 115.700 0.294 0.000 2.603 193 S HA 0.454 4.923 4.470 -0.000 0.000 0.268 193 S C -0.187 174.547 174.600 0.223 0.000 1.317 193 S CA -0.455 57.905 58.200 0.266 0.000 1.012 193 S CB 0.750 64.013 63.200 0.105 0.000 0.926 193 S HN 0.767 nan 8.310 nan 0.000 0.539 194 M N 2.119 121.706 119.600 -0.022 0.000 2.591 194 M HA 0.597 5.076 4.480 -0.000 0.000 0.306 194 M C -2.066 173.948 176.300 -0.478 0.000 1.190 194 M CA -0.599 54.593 55.300 -0.179 0.000 0.889 194 M CB 1.237 33.816 32.600 -0.036 0.000 1.728 194 M HN 0.541 nan 8.290 nan 0.000 0.458 195 F N 2.160 121.882 119.950 -0.379 0.000 2.480 195 F HA 0.709 5.236 4.527 -0.001 0.000 0.329 195 F C -0.622 174.988 175.800 -0.317 0.000 1.091 195 F CA -0.511 57.294 58.000 -0.325 0.000 0.972 195 F CB 2.111 40.959 39.000 -0.254 0.000 1.150 195 F HN 0.195 nan 8.300 nan 0.000 0.467 196 V N 2.735 122.628 119.914 -0.035 0.000 2.638 196 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 196 V C -0.955 175.103 176.094 -0.061 0.000 1.052 196 V CA -0.923 61.331 62.300 -0.076 0.000 0.885 196 V CB 2.034 33.799 31.823 -0.098 0.000 0.999 196 V HN 0.722 nan 8.190 nan 0.000 0.424 197 E N 2.619 122.781 120.200 -0.063 0.000 2.317 197 E HA 0.713 5.063 4.350 -0.000 0.000 0.270 197 E C -1.482 175.097 176.600 -0.035 0.000 0.885 197 E CA -0.788 55.570 56.400 -0.070 0.000 0.760 197 E CB 2.938 32.575 29.700 -0.106 0.000 1.227 197 E HN 0.657 nan 8.360 nan 0.000 0.434 198 D N 0.280 120.677 120.400 -0.004 0.000 2.579 198 D HA 0.771 5.410 4.640 -0.000 0.000 0.257 198 D C -1.847 174.351 176.300 -0.170 0.000 1.176 198 D CA -0.640 53.371 54.000 0.018 0.000 0.914 198 D CB 2.142 43.078 40.800 0.227 0.000 1.431 198 D HN 0.539 nan 8.370 nan 0.000 0.454 199 A N -0.109 122.409 122.820 -0.503 0.000 2.594 199 A HA 0.802 5.122 4.320 -0.000 0.000 0.296 199 A C -0.571 176.331 177.584 -1.136 0.000 1.061 199 A CA 0.048 51.483 52.037 -1.004 0.000 0.689 199 A CB 1.445 20.163 19.000 -0.471 0.000 1.280 199 A HN 0.857 nan 8.150 nan 0.000 0.406 200 G N -0.841 107.036 108.800 -1.538 0.000 2.548 200 G HA2 0.696 4.656 3.960 -0.000 0.000 0.301 200 G HA3 0.696 4.656 3.960 -0.000 0.000 0.301 200 G C -1.254 173.488 174.900 -0.263 0.000 1.349 200 G CA 0.212 45.005 45.100 -0.512 0.000 0.792 200 G HN 1.542 nan 8.290 nan 0.000 0.481 201 V N -0.883 119.151 119.914 0.199 0.000 2.975 201 V HA 0.703 4.823 4.120 -0.000 0.000 0.318 201 V C -0.769 175.690 176.094 0.608 0.000 1.077 201 V CA -0.825 61.663 62.300 0.314 0.000 1.000 201 V CB 2.269 34.205 31.823 0.188 0.000 1.066 201 V HN 0.737 nan 8.190 nan 0.000 0.452 202 W N 1.373 122.807 121.300 0.223 0.000 2.424 202 W HA 0.447 5.106 4.660 -0.000 0.000 0.318 202 W C -0.416 176.202 176.519 0.164 0.000 1.016 202 W CA -0.673 56.772 57.345 0.167 0.000 1.268 202 W CB 1.768 31.316 29.460 0.146 0.000 1.297 202 W HN 0.589 nan 8.180 nan 0.000 0.428 203 E N 4.552 124.630 120.200 -0.204 0.000 2.232 203 E HA 0.205 4.554 4.350 -0.000 0.000 0.296 203 E C -0.222 176.066 176.600 -0.521 0.000 1.372 203 E CA 0.170 56.430 56.400 -0.233 0.000 1.527 203 E CB 1.052 30.641 29.700 -0.184 0.000 1.424 203 E HN 0.290 nan 8.360 nan 0.000 0.485 204 T N 0.278 114.513 114.554 -0.532 0.000 2.717 204 T HA 0.293 4.643 4.350 -0.000 0.000 0.315 204 T C -2.724 171.470 174.700 -0.843 0.000 1.746 204 T CA -0.818 60.842 62.100 -0.732 0.000 1.001 204 T CB 1.490 69.856 68.868 -0.836 0.000 1.673 204 T HN -0.089 nan 8.240 nan 0.000 0.498 205 P HA 0.274 nan 4.420 nan 0.000 0.291 205 P C -0.266 176.912 177.300 -0.204 0.000 1.341 205 P CA -0.152 62.600 63.100 -0.581 0.000 0.999 205 P CB 0.175 31.436 31.700 -0.733 0.000 1.501 206 N N 1.455 120.069 118.700 -0.144 0.000 2.415 206 N HA 0.005 4.744 4.740 -0.000 0.000 0.246 206 N C 0.972 176.537 175.510 0.091 0.000 1.078 206 N CA 0.097 53.130 53.050 -0.028 0.000 0.942 206 N CB 0.842 39.308 38.487 -0.035 0.000 1.140 206 N HN 0.017 nan 8.380 nan 0.000 0.501 207 E N 3.477 123.699 120.200 0.037 0.000 2.055 207 E HA -0.285 4.065 4.350 -0.000 0.000 0.209 207 E C 0.306 176.921 176.600 0.025 0.000 1.036 207 E CA 2.158 58.559 56.400 0.001 0.000 0.849 207 E CB 0.132 29.817 29.700 -0.024 0.000 0.767 207 E HN 0.595 nan 8.360 nan 0.000 0.461 208 D N 0.180 120.599 120.400 0.032 0.000 2.149 208 D HA -0.214 4.425 4.640 -0.000 0.000 0.194 208 D C 1.795 178.127 176.300 0.053 0.000 1.001 208 D CA 1.422 55.442 54.000 0.033 0.000 0.849 208 D CB -0.264 40.550 40.800 0.023 0.000 0.939 208 D HN 0.354 nan 8.370 nan 0.000 0.449 209 E N -0.442 119.821 120.200 0.105 0.000 2.077 209 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 209 E C 1.988 178.742 176.600 0.258 0.000 0.989 209 E CA 0.415 56.925 56.400 0.183 0.000 0.800 209 E CB -0.072 29.747 29.700 0.198 0.000 0.746 209 E HN 0.141 nan 8.360 nan 0.000 0.452 210 L N 0.906 122.254 121.223 0.209 0.000 2.012 210 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 210 L C 2.104 178.798 176.870 -0.293 0.000 1.073 210 L CA 1.508 56.102 54.840 -0.410 0.000 0.748 210 L CB -0.575 41.106 42.059 -0.631 0.000 0.891 210 L HN 0.206 nan 8.230 nan 0.000 0.431 211 L N -0.495 120.657 121.223 -0.119 0.000 2.042 211 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 211 L C 2.653 179.430 176.870 -0.155 0.000 1.076 211 L CA 1.737 56.512 54.840 -0.109 0.000 0.749 211 L CB -1.448 40.601 42.059 -0.016 0.000 0.893 211 L HN 0.374 nan 8.230 nan 0.000 0.432 212 E N -0.756 119.399 120.200 -0.074 0.000 2.070 212 E HA -0.286 4.063 4.350 -0.000 0.000 0.197 212 E C 2.112 178.659 176.600 -0.087 0.000 1.004 212 E CA 1.485 57.853 56.400 -0.054 0.000 0.805 212 E CB -0.415 29.294 29.700 0.015 0.000 0.744 212 E HN 0.428 nan 8.360 nan 0.000 0.451 213 Y N 0.102 120.249 120.300 -0.256 0.000 2.165 213 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 213 Y C 1.788 177.387 175.900 -0.501 0.000 1.155 213 Y CA 1.207 59.095 58.100 -0.353 0.000 1.164 213 Y CB -0.420 37.718 38.460 -0.536 0.000 0.978 213 Y HN 0.067 nan 8.280 nan 0.000 0.513 214 L N 0.722 121.499 121.223 -0.744 0.000 2.012 214 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 214 L C 2.396 178.776 176.870 -0.817 0.000 1.073 214 L CA 1.883 56.049 54.840 -1.123 0.000 0.748 214 L CB -1.270 40.063 42.059 -1.209 0.000 0.891 214 L HN 0.237 nan 8.230 nan 0.000 0.431 215 E N -0.546 119.369 120.200 -0.475 0.000 2.472 215 E HA -0.105 4.244 4.350 -0.000 0.000 0.200 215 E C 1.959 178.436 176.600 -0.205 0.000 1.046 215 E CA 0.792 57.048 56.400 -0.241 0.000 0.871 215 E CB -0.039 29.572 29.700 -0.148 0.000 0.806 215 E HN 0.542 nan 8.360 nan 0.000 0.533 216 G N 0.516 109.142 108.800 -0.290 0.000 2.408 216 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.213 216 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.213 216 G C 1.610 176.364 174.900 -0.243 0.000 1.177 216 G CA -0.157 44.802 45.100 -0.235 0.000 0.802 216 G HN 0.098 nan 8.290 nan 0.000 0.533 217 R N 0.647 120.891 120.500 -0.426 0.000 2.105 217 R HA 0.035 4.374 4.340 -0.000 0.000 0.239 217 R C 2.458 178.760 176.300 0.003 0.000 1.135 217 R CA 0.644 56.562 56.100 -0.302 0.000 0.967 217 R CB -0.853 29.162 30.300 -0.475 0.000 0.861 217 R HN 0.327 nan 8.270 nan 0.000 0.442 218 R N 0.990 121.573 120.500 0.139 0.000 2.115 218 R HA -0.178 4.162 4.340 -0.000 0.000 0.239 218 R C 2.106 178.520 176.300 0.191 0.000 1.133 218 R CA 2.105 58.346 56.100 0.236 0.000 0.935 218 R CB -0.201 30.277 30.300 0.297 0.000 0.853 218 R HN 0.273 nan 8.270 nan 0.000 0.433 219 K N -0.481 119.997 120.400 0.129 0.000 2.211 219 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 219 K C 2.036 178.681 176.600 0.075 0.000 1.050 219 K CA 1.033 57.390 56.287 0.116 0.000 0.945 219 K CB -0.023 32.382 32.500 -0.158 0.000 0.732 219 K HN 0.188 nan 8.250 nan 0.000 0.451 220 A N 1.560 124.398 122.820 0.031 0.000 1.855 220 A HA -0.137 4.182 4.320 -0.000 0.000 0.215 220 A C 2.170 179.786 177.584 0.053 0.000 1.191 220 A CA 1.323 53.380 52.037 0.033 0.000 0.613 220 A CB -0.429 18.578 19.000 0.012 0.000 0.829 220 A HN 0.138 nan 8.150 nan 0.000 0.442 221 M N -0.377 119.256 119.600 0.055 0.000 2.108 221 M HA -0.182 4.297 4.480 -0.000 0.000 0.261 221 M C 2.545 178.857 176.300 0.020 0.000 1.066 221 M CA 1.474 56.792 55.300 0.032 0.000 1.107 221 M CB -0.505 32.098 32.600 0.005 0.000 1.356 221 M HN 0.494 nan 8.290 nan 0.000 0.406 222 A N 0.444 123.295 122.820 0.051 0.000 1.892 222 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 222 A C 2.126 179.750 177.584 0.066 0.000 1.188 222 A CA 2.307 54.373 52.037 0.048 0.000 0.631 222 A CB -0.759 18.332 19.000 0.152 0.000 0.822 222 A HN 0.454 nan 8.150 nan 0.000 0.447 223 K N -0.750 119.700 120.400 0.083 0.000 2.063 223 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 223 K C 2.388 179.034 176.600 0.077 0.000 1.048 223 K CA 1.455 57.791 56.287 0.082 0.000 0.928 223 K CB -0.237 32.305 32.500 0.070 0.000 0.713 223 K HN 0.424 nan 8.250 nan 0.000 0.442 224 S N 0.247 115.983 115.700 0.060 0.000 2.399 224 S HA -0.066 4.403 4.470 -0.000 0.000 0.231 224 S C 1.768 176.403 174.600 0.058 0.000 1.022 224 S CA 0.903 59.138 58.200 0.057 0.000 0.983 224 S CB -0.168 63.058 63.200 0.042 0.000 0.803 224 S HN 0.264 nan 8.310 nan 0.000 0.480 225 I N 1.196 121.784 120.570 0.029 0.000 2.133 225 I HA -0.136 4.034 4.170 -0.000 0.000 0.238 225 I C 2.768 178.977 176.117 0.153 0.000 1.074 225 I CA 1.135 62.437 61.300 0.003 0.000 1.342 225 I CB -0.570 37.353 38.000 -0.128 0.000 1.053 225 I HN 0.334 nan 8.210 nan 0.000 0.404 226 A N 0.445 123.361 122.820 0.161 0.000 1.917 226 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 226 A C 2.184 179.907 177.584 0.232 0.000 1.182 226 A CA 1.668 53.843 52.037 0.231 0.000 0.633 226 A CB -0.537 18.566 19.000 0.172 0.000 0.819 226 A HN 0.416 nan 8.150 nan 0.000 0.448 227 E N -0.334 119.964 120.200 0.164 0.000 2.012 227 E HA -0.218 4.131 4.350 -0.000 0.000 0.197 227 E C 2.251 178.937 176.600 0.143 0.000 1.007 227 E CA 1.470 57.951 56.400 0.136 0.000 0.816 227 E CB -1.055 28.705 29.700 0.099 0.000 0.762 227 E HN 0.612 nan 8.360 nan 0.000 0.451 228 C N 0.882 120.274 119.300 0.153 0.000 2.391 228 C HA -0.156 4.304 4.460 -0.000 0.000 0.276 228 C C 2.778 177.892 174.990 0.206 0.000 1.217 228 C CA 1.114 60.233 59.018 0.169 0.000 1.766 228 C CB -1.501 26.355 27.740 0.193 0.000 2.046 228 C HN 0.664 nan 8.230 nan 0.000 0.475 229 G N -0.509 108.492 108.800 0.335 0.000 2.529 229 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.219 229 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.219 229 G C 1.597 176.523 174.900 0.045 0.000 1.177 229 G CA 1.277 46.579 45.100 0.337 0.000 0.773 229 G HN 0.613 nan 8.290 nan 0.000 0.573 230 Q N 0.976 120.799 119.800 0.038 0.000 2.224 230 Q HA -0.105 4.234 4.340 -0.000 0.000 0.203 230 Q C 1.887 177.736 176.000 -0.252 0.000 0.970 230 Q CA 1.941 57.585 55.803 -0.264 0.000 0.865 230 Q CB -0.553 28.216 28.738 0.051 0.000 0.922 230 Q HN 0.453 nan 8.270 nan 0.000 0.445 231 D N 0.534 120.850 120.400 -0.140 0.000 2.149 231 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 231 D C 1.025 177.114 176.300 -0.353 0.000 0.990 231 D CA 1.856 55.753 54.000 -0.172 0.000 0.839 231 D CB 0.058 40.823 40.800 -0.059 0.000 0.948 231 D HN 0.428 nan 8.370 nan 0.000 0.460 232 A N -0.849 121.750 122.820 -0.368 0.000 2.508 232 A HA 0.146 4.465 4.320 -0.000 0.000 0.257 232 A C -0.370 176.912 177.584 -0.503 0.000 1.226 232 A CA -0.276 51.504 52.037 -0.430 0.000 0.947 232 A CB -0.125 18.744 19.000 -0.218 0.000 1.079 232 A HN 0.190 nan 8.150 nan 0.000 0.531 233 H N -0.944 117.803 119.070 -0.537 0.000 2.655 233 H HA -0.221 4.334 4.556 -0.000 0.000 0.313 233 H C 0.447 175.649 175.328 -0.209 0.000 1.141 233 H CA 0.554 56.069 56.048 -0.889 0.000 1.138 233 H CB -2.124 27.131 29.762 -0.845 0.000 1.446 233 H HN 0.729 nan 8.280 nan 0.000 0.415 234 A N 1.014 123.796 122.820 -0.063 0.000 2.582 234 A HA 0.519 4.838 4.320 -0.000 0.000 0.336 234 A C 0.439 177.913 177.584 -0.183 0.000 1.445 234 A CA -0.191 51.764 52.037 -0.137 0.000 0.997 234 A CB 0.382 19.185 19.000 -0.329 0.000 1.148 234 A HN 0.297 nan 8.150 nan 0.000 0.514 235 S N 1.693 117.445 115.700 0.087 0.000 2.564 235 S HA 0.619 5.089 4.470 -0.000 0.000 0.278 235 S C -0.316 174.120 174.600 -0.273 0.000 1.333 235 S CA -0.090 58.087 58.200 -0.038 0.000 1.048 235 S CB 0.311 63.468 63.200 -0.071 0.000 0.900 235 S HN 0.426 nan 8.310 nan 0.000 0.505 236 F N 1.043 121.066 119.950 0.122 0.000 2.518 236 F HA 0.462 4.989 4.527 -0.000 0.000 0.338 236 F C 1.683 177.534 175.800 0.086 0.000 1.065 236 F CA -0.868 57.192 58.000 0.101 0.000 1.012 236 F CB 0.755 39.797 39.000 0.070 0.000 1.297 236 F HN 0.664 nan 8.300 nan 0.000 0.489 237 E N -0.059 120.338 120.200 0.329 0.000 2.453 237 E HA 0.126 4.475 4.350 -0.000 0.000 0.211 237 E C -0.492 176.254 176.600 0.243 0.000 0.897 237 E CA 0.565 57.104 56.400 0.232 0.000 1.063 237 E CB 0.660 30.485 29.700 0.209 0.000 1.080 237 E HN 0.594 nan 8.360 nan 0.000 0.512 238 S N -0.894 114.972 115.700 0.277 0.000 2.625 238 S HA 0.728 5.198 4.470 -0.000 0.000 0.271 238 S C -0.789 173.843 174.600 0.054 0.000 1.161 238 S CA -0.745 57.579 58.200 0.207 0.000 0.820 238 S CB 1.937 65.320 63.200 0.305 0.000 1.137 238 S HN -0.007 nan 8.310 nan 0.000 0.470 239 S N -0.057 115.568 115.700 -0.125 0.000 2.546 239 S HA 0.726 5.196 4.470 -0.000 0.000 0.274 239 S C -2.135 172.226 174.600 -0.398 0.000 1.121 239 S CA -0.637 57.428 58.200 -0.224 0.000 0.887 239 S CB 0.847 63.885 63.200 -0.271 0.000 1.094 239 S HN 0.669 nan 8.310 nan 0.000 0.474 240 W N 2.615 123.779 121.300 -0.226 0.000 2.647 240 W HA 0.680 5.340 4.660 -0.000 0.000 0.328 240 W C -0.829 175.577 176.519 -0.187 0.000 1.018 240 W CA -0.399 56.862 57.345 -0.139 0.000 1.245 240 W CB 0.701 30.058 29.460 -0.172 0.000 1.356 240 W HN 0.337 nan 8.180 nan 0.000 0.443 241 I N 3.168 123.708 120.570 -0.049 0.000 2.608 241 I HA 0.916 5.085 4.170 -0.000 0.000 0.295 241 I C 0.429 176.435 176.117 -0.184 0.000 1.049 241 I CA -1.014 60.186 61.300 -0.167 0.000 1.063 241 I CB 2.198 40.073 38.000 -0.207 0.000 1.248 241 I HN 0.511 nan 8.210 nan 0.000 0.424 242 G N 3.984 112.574 108.800 -0.349 0.000 2.692 242 G HA2 0.791 4.750 3.960 -0.000 0.000 0.291 242 G HA3 0.791 4.750 3.960 -0.000 0.000 0.291 242 G C -1.757 172.868 174.900 -0.460 0.000 1.423 242 G CA -0.427 44.526 45.100 -0.245 0.000 0.843 242 G HN 0.382 nan 8.290 nan 0.000 0.486 243 F N -0.424 119.502 119.950 -0.040 0.000 2.629 243 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 243 F C 0.425 176.188 175.800 -0.062 0.000 1.081 243 F CA -0.655 57.333 58.000 -0.020 0.000 0.954 243 F CB 2.609 41.593 39.000 -0.027 0.000 1.337 243 F HN 0.808 nan 8.300 nan 0.000 0.474 244 A N 0.803 123.742 122.820 0.198 0.000 2.593 244 A HA 0.932 5.252 4.320 -0.000 0.000 0.290 244 A C -1.689 176.045 177.584 0.251 0.000 1.126 244 A CA -0.618 51.473 52.037 0.090 0.000 0.695 244 A CB 1.860 20.957 19.000 0.161 0.000 1.290 244 A HN 1.100 nan 8.150 nan 0.000 0.414 245 Y N -2.527 117.899 120.300 0.209 0.000 2.900 245 Y HA 0.801 5.351 4.550 -0.000 0.000 0.322 245 Y C -0.551 175.436 175.900 0.145 0.000 1.569 245 Y CA -0.464 57.755 58.100 0.199 0.000 1.099 245 Y CB 0.656 39.246 38.460 0.217 0.000 2.671 245 Y HN 1.176 nan 8.280 nan 0.000 0.375 246 T N 0.585 115.310 114.554 0.284 0.000 2.770 246 T HA 0.446 4.795 4.350 -0.000 0.000 0.323 246 T C -2.346 172.320 174.700 -0.057 0.000 1.683 246 T CA -0.605 61.559 62.100 0.106 0.000 1.024 246 T CB 1.858 70.812 68.868 0.145 0.000 1.557 246 T HN 0.712 nan 8.240 nan 0.000 0.494 247 M N 3.621 123.196 119.600 -0.042 0.000 2.046 247 M HA 0.670 5.150 4.480 -0.000 0.000 0.309 247 M C -1.078 175.254 176.300 0.054 0.000 0.935 247 M CA -0.575 54.725 55.300 0.001 0.000 0.915 247 M CB 0.711 33.286 32.600 -0.041 0.000 1.474 247 M HN 0.630 nan 8.290 nan 0.000 0.415 248 M N 2.469 122.120 119.600 0.085 0.000 2.245 248 M HA 0.683 5.163 4.480 -0.000 0.000 0.292 248 M C -0.060 176.294 176.300 0.089 0.000 1.176 248 M CA -0.018 55.326 55.300 0.074 0.000 1.035 248 M CB 0.607 33.244 32.600 0.062 0.000 1.440 248 M HN 0.580 nan 8.290 nan 0.000 0.494 249 E N -2.197 118.043 120.200 0.066 0.000 2.435 249 E HA 0.624 4.974 4.350 -0.000 0.000 0.272 249 E C -2.670 173.952 176.600 0.036 0.000 1.031 249 E CA -1.773 54.669 56.400 0.069 0.000 0.872 249 E CB -0.591 29.151 29.700 0.069 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 0.444 177.746 177.300 0.004 0.000 0.585 250 P CA 2.361 65.469 63.100 0.013 0.000 1.035 250 P CB -1.137 30.575 31.700 0.019 0.000 1.909 251 G N -2.409 106.388 108.800 -0.005 0.000 2.148 251 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.254 251 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.254 251 G C 0.030 174.929 174.900 -0.002 0.000 0.981 251 G CA 0.136 45.230 45.100 -0.010 0.000 0.670 251 G HN 0.520 nan 8.290 nan 0.000 0.528 252 Q N -0.260 119.544 119.800 0.006 0.000 2.288 252 Q HA 0.622 4.961 4.340 -0.000 0.000 0.258 252 Q C 0.570 176.577 176.000 0.012 0.000 0.957 252 Q CA -0.355 55.455 55.803 0.013 0.000 0.919 252 Q CB 1.909 30.660 28.738 0.022 0.000 1.185 252 Q HN 0.529 nan 8.270 nan 0.000 0.408 253 I N 1.346 121.923 120.570 0.011 0.000 2.581 253 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 253 I C 0.086 176.216 176.117 0.022 0.000 1.047 253 I CA -0.026 61.280 61.300 0.010 0.000 1.374 253 I CB 0.809 38.811 38.000 0.004 0.000 1.423 253 I HN 0.676 nan 8.210 nan 0.000 0.549 254 G N 5.194 114.011 108.800 0.028 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 -1.405 173.514 174.900 0.033 0.000 1.214 254 G CA -0.489 44.636 45.100 0.043 0.000 0.947 254 G HN 0.578 nan 8.290 nan 0.000 0.478 255 N N -0.004 118.718 118.700 0.037 0.000 2.430 255 N HA 0.601 5.340 4.740 -0.000 0.000 0.290 255 N C -0.997 174.532 175.510 0.031 0.000 1.063 255 N CA -0.318 52.743 53.050 0.019 0.000 0.883 255 N CB 2.215 40.709 38.487 0.012 0.000 1.465 255 N HN 0.699 nan 8.380 nan 0.000 0.493 256 A N 3.655 126.480 122.820 0.008 0.000 2.331 256 A HA 0.768 5.087 4.320 -0.000 0.000 0.320 256 A C -0.309 177.261 177.584 -0.022 0.000 1.138 256 A CA -0.690 51.358 52.037 0.019 0.000 0.790 256 A CB 0.433 19.440 19.000 0.010 0.000 1.206 256 A HN 0.648 nan 8.150 nan 0.000 0.470 257 I N -0.774 119.791 120.570 -0.008 0.000 2.647 257 I HA 0.819 4.989 4.170 -0.000 0.000 0.295 257 I C -0.587 175.504 176.117 -0.043 0.000 1.078 257 I CA -0.458 60.822 61.300 -0.034 0.000 1.048 257 I CB 2.469 40.455 38.000 -0.024 0.000 1.239 257 I HN 0.435 nan 8.210 nan 0.000 0.421 258 T N 4.581 119.090 114.554 -0.074 0.000 2.841 258 T HA 0.699 5.049 4.350 -0.000 0.000 0.283 258 T C -1.445 173.179 174.700 -0.127 0.000 1.000 258 T CA -0.507 61.531 62.100 -0.103 0.000 0.977 258 T CB 1.611 70.415 68.868 -0.106 0.000 0.979 258 T HN 0.841 nan 8.240 nan 0.000 0.446 259 V N 3.677 123.493 119.914 -0.163 0.000 2.823 259 V HA 0.802 4.922 4.120 -0.000 0.000 0.296 259 V C -1.390 174.536 176.094 -0.280 0.000 1.250 259 V CA -0.409 61.778 62.300 -0.189 0.000 0.939 259 V CB 1.549 33.313 31.823 -0.100 0.000 1.062 259 V HN 1.198 nan 8.190 nan 0.000 0.433 260 A N 9.117 131.671 122.820 -0.442 0.000 2.273 260 A HA 0.933 5.252 4.320 -0.000 0.000 0.320 260 A C -2.789 174.491 177.584 -0.507 0.000 1.358 260 A CA -1.601 50.044 52.037 -0.653 0.000 0.910 260 A CB 0.977 19.091 19.000 -1.477 0.000 1.159 260 A HN 0.679 nan 8.150 nan 0.000 0.526 261 P HA 0.383 nan 4.420 nan 0.000 0.284 261 P C -1.435 175.693 177.300 -0.287 0.000 1.258 261 P CA -0.260 62.763 63.100 -0.127 0.000 0.824 261 P CB 0.772 32.526 31.700 0.090 0.000 1.038 262 Y N 0.676 121.023 120.300 0.079 0.000 2.464 262 Y HA 0.349 4.898 4.550 -0.000 0.000 0.326 262 Y C 0.743 176.711 175.900 0.112 0.000 0.969 262 Y CA -0.613 57.544 58.100 0.095 0.000 1.270 262 Y CB 1.326 39.834 38.460 0.080 0.000 1.103 262 Y HN 0.171 nan 8.280 nan 0.000 0.491 263 V N -0.302 119.750 119.914 0.229 0.000 3.177 263 V HA 0.919 5.039 4.120 -0.000 0.000 0.319 263 V C -0.255 175.938 176.094 0.165 0.000 1.125 263 V CA -1.066 61.357 62.300 0.204 0.000 1.029 263 V CB 1.911 33.891 31.823 0.263 0.000 1.119 263 V HN 0.576 nan 8.190 nan 0.000 0.452 264 S N 1.110 116.896 115.700 0.144 0.000 2.521 264 S HA 0.729 5.198 4.470 -0.000 0.000 0.295 264 S C -0.734 173.942 174.600 0.126 0.000 1.098 264 S CA -0.833 57.434 58.200 0.112 0.000 0.999 264 S CB 1.174 64.425 63.200 0.086 0.000 1.034 264 S HN 0.857 nan 8.310 nan 0.000 0.483 265 L N 3.537 124.831 121.223 0.118 0.000 2.367 265 L HA 0.439 4.778 4.340 -0.000 0.000 0.275 265 L C -1.700 175.232 176.870 0.103 0.000 1.129 265 L CA -1.650 53.286 54.840 0.160 0.000 0.839 265 L CB -0.062 42.069 42.059 0.119 0.000 1.133 265 L HN 0.536 nan 8.230 nan 0.000 0.453 266 P HA 0.104 nan 4.420 nan 0.000 0.272 266 P C 0.769 178.079 177.300 0.017 0.000 1.223 266 P CA -0.531 62.586 63.100 0.030 0.000 0.784 266 P CB 1.523 33.229 31.700 0.011 0.000 0.923 267 I N 1.939 122.521 120.570 0.019 0.000 2.315 267 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 267 I C 1.666 177.793 176.117 0.018 0.000 1.117 267 I CA 1.681 62.995 61.300 0.022 0.000 1.404 267 I CB -1.352 36.660 38.000 0.021 0.000 1.071 267 I HN 0.466 nan 8.210 nan 0.000 0.419 268 D N -0.157 120.251 120.400 0.013 0.000 2.378 268 D HA -0.110 4.530 4.640 -0.000 0.000 0.227 268 D C 1.800 178.102 176.300 0.003 0.000 1.012 268 D CA 0.936 54.955 54.000 0.032 0.000 0.905 268 D CB -0.409 40.440 40.800 0.081 0.000 0.895 268 D HN 0.344 nan 8.370 nan 0.000 0.532 269 S N -0.231 115.387 115.700 -0.137 0.000 2.528 269 S HA 0.089 4.559 4.470 -0.000 0.000 0.219 269 S C 0.891 175.651 174.600 0.267 0.000 0.985 269 S CA -0.507 57.623 58.200 -0.116 0.000 0.914 269 S CB -0.453 62.547 63.200 -0.334 0.000 0.776 269 S HN 0.263 nan 8.310 nan 0.000 0.526 270 I N 3.017 123.677 120.570 0.149 0.000 2.307 270 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 270 I C -2.815 173.370 176.117 0.112 0.000 1.021 270 I CA -2.654 58.744 61.300 0.162 0.000 1.224 270 I CB 1.239 39.291 38.000 0.086 0.000 1.376 270 I HN -0.088 nan 8.210 nan 0.000 0.470 271 P HA 0.082 nan 4.420 nan 0.000 0.263 271 P C 0.766 178.086 177.300 0.033 0.000 1.247 271 P CA 0.466 63.589 63.100 0.040 0.000 0.876 271 P CB 0.331 32.046 31.700 0.025 0.000 0.928 272 G N 2.487 111.297 108.800 0.017 0.000 2.171 272 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.238 272 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.238 272 G C 0.457 175.367 174.900 0.017 0.000 1.039 272 G CA -0.374 44.733 45.100 0.012 0.000 0.759 272 G HN 0.813 nan 8.290 nan 0.000 0.501 273 G N -1.305 107.509 108.800 0.024 0.000 2.552 273 G HA2 0.856 4.816 3.960 -0.000 0.000 0.318 273 G HA3 0.856 4.816 3.960 -0.000 0.000 0.318 273 G C -0.218 174.693 174.900 0.017 0.000 1.240 273 G CA 0.359 45.472 45.100 0.023 0.000 1.002 273 G HN 1.384 nan 8.290 nan 0.000 0.493 274 S N -1.514 114.195 115.700 0.015 0.000 2.547 274 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 274 S C 0.407 175.014 174.600 0.012 0.000 1.150 274 S CA -0.579 57.628 58.200 0.012 0.000 0.850 274 S CB 1.561 64.766 63.200 0.009 0.000 1.118 274 S HN 0.694 nan 8.310 nan 0.000 0.461 275 I N 3.558 124.135 120.570 0.012 0.000 3.083 275 I HA 0.172 4.342 4.170 -0.000 0.000 0.273 275 I C 1.004 177.126 176.117 0.009 0.000 1.297 275 I CA 1.284 62.591 61.300 0.012 0.000 1.452 275 I CB -0.126 37.881 38.000 0.011 0.000 1.078 275 I HN 0.702 nan 8.210 nan 0.000 0.484 276 L N -0.494 120.734 121.223 0.008 0.000 2.640 276 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 276 L C 0.789 177.663 176.870 0.006 0.000 1.123 276 L CA 0.468 55.312 54.840 0.006 0.000 0.900 276 L CB -0.241 41.821 42.059 0.005 0.000 1.146 276 L HN 0.298 nan 8.230 nan 0.000 0.484 277 T N -4.579 109.979 114.554 0.007 0.000 3.316 277 T HA 0.278 4.628 4.350 -0.000 0.000 0.253 277 T C -1.975 172.729 174.700 0.006 0.000 0.995 277 T CA -1.316 60.787 62.100 0.006 0.000 1.031 277 T CB 0.319 69.190 68.868 0.005 0.000 1.125 277 T HN -0.123 nan 8.240 nan 0.000 0.539 278 P HA -0.188 nan 4.420 nan 0.000 0.215 278 P C 1.249 178.552 177.300 0.005 0.000 1.157 278 P CA 1.785 64.889 63.100 0.008 0.000 0.874 278 P CB -0.010 31.696 31.700 0.009 0.000 0.790 279 D N -0.783 119.619 120.400 0.002 0.000 2.194 279 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 279 D C 1.893 178.191 176.300 -0.004 0.000 0.964 279 D CA 0.750 54.749 54.000 -0.001 0.000 0.846 279 D CB -0.707 40.092 40.800 -0.001 0.000 0.962 279 D HN 0.044 nan 8.370 nan 0.000 0.490 280 K N 0.388 120.787 120.400 -0.002 0.000 2.097 280 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 280 K C 1.087 177.686 176.600 -0.002 0.000 1.050 280 K CA 1.372 57.658 56.287 -0.003 0.000 0.938 280 K CB -0.061 32.439 32.500 -0.000 0.000 0.718 280 K HN 0.112 nan 8.250 nan 0.000 0.442 281 D N 0.745 121.146 120.400 0.002 0.000 2.104 281 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 281 D C 1.931 178.228 176.300 -0.005 0.000 0.994 281 D CA 1.212 55.215 54.000 0.006 0.000 0.830 281 D CB -0.043 40.764 40.800 0.011 0.000 0.959 281 D HN 0.220 nan 8.370 nan 0.000 0.452 282 M N 0.828 120.420 119.600 -0.012 0.000 2.117 282 M HA -0.084 4.396 4.480 -0.000 0.000 0.262 282 M C 1.980 178.258 176.300 -0.037 0.000 1.065 282 M CA 1.139 56.422 55.300 -0.028 0.000 1.114 282 M CB -1.118 31.468 32.600 -0.024 0.000 1.361 282 M HN 0.094 nan 8.290 nan 0.000 0.408 283 E N 0.055 120.239 120.200 -0.027 0.000 2.204 283 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 283 E C 2.130 178.714 176.600 -0.027 0.000 0.990 283 E CA 0.853 57.235 56.400 -0.031 0.000 0.821 283 E CB -0.166 29.521 29.700 -0.023 0.000 0.750 283 E HN 0.493 nan 8.360 nan 0.000 0.477 284 I N 0.812 121.373 120.570 -0.014 0.000 2.142 284 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 284 I C 2.451 178.564 176.117 -0.007 0.000 1.078 284 I CA 0.888 62.189 61.300 0.002 0.000 1.343 284 I CB -0.234 37.779 38.000 0.023 0.000 1.046 284 I HN 0.150 nan 8.210 nan 0.000 0.405 285 M N 0.610 120.191 119.600 -0.031 0.000 2.108 285 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 285 M C 2.068 178.301 176.300 -0.112 0.000 1.066 285 M CA 1.713 56.961 55.300 -0.087 0.000 1.107 285 M CB -1.330 31.184 32.600 -0.142 0.000 1.356 285 M HN 0.388 nan 8.290 nan 0.000 0.406 286 E N -1.083 119.057 120.200 -0.100 0.000 2.511 286 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 286 E C 0.779 177.319 176.600 -0.100 0.000 1.066 286 E CA 0.620 56.949 56.400 -0.118 0.000 0.871 286 E CB -0.300 29.332 29.700 -0.113 0.000 0.863 286 E HN 0.421 nan 8.360 nan 0.000 0.520 287 N N 0.104 118.764 118.700 -0.066 0.000 2.220 287 N HA 0.214 4.954 4.740 -0.000 0.000 0.195 287 N C -0.309 175.184 175.510 -0.029 0.000 1.123 287 N CA 0.034 53.054 53.050 -0.049 0.000 0.874 287 N CB 0.607 39.075 38.487 -0.032 0.000 0.995 287 N HN 0.104 nan 8.380 nan 0.000 0.498 288 L N 0.628 121.841 121.223 -0.016 0.000 2.399 288 L HA 0.355 4.694 4.340 -0.000 0.000 0.266 288 L C 0.810 177.682 176.870 0.004 0.000 1.114 288 L CA -0.561 54.295 54.840 0.027 0.000 0.804 288 L CB 1.136 43.257 42.059 0.103 0.000 1.146 288 L HN 0.093 nan 8.230 nan 0.000 0.451 289 T N -1.445 113.128 114.554 0.031 0.000 2.902 289 T HA 0.208 4.558 4.350 -0.000 0.000 0.280 289 T C 0.779 175.532 174.700 0.088 0.000 0.992 289 T CA -0.787 61.324 62.100 0.018 0.000 1.015 289 T CB 1.197 70.074 68.868 0.015 0.000 1.044 289 T HN 0.574 nan 8.240 nan 0.000 0.520 290 M N 1.325 120.969 119.600 0.074 0.000 2.149 290 M HA 0.088 4.568 4.480 -0.000 0.000 0.261 290 M C -1.421 175.023 176.300 0.240 0.000 1.064 290 M CA 1.116 56.521 55.300 0.175 0.000 1.102 290 M CB -1.672 30.992 32.600 0.107 0.000 1.369 290 M HN 0.478 nan 8.290 nan 0.000 0.408 291 P HA -0.105 nan 4.420 nan 0.000 0.215 291 P C 1.010 178.380 177.300 0.116 0.000 1.157 291 P CA 1.477 64.651 63.100 0.123 0.000 0.859 291 P CB -0.044 31.703 31.700 0.078 0.000 0.786 292 E N -1.565 118.700 120.200 0.109 0.000 2.058 292 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 292 E C 1.837 178.507 176.600 0.115 0.000 0.997 292 E CA 1.094 57.547 56.400 0.087 0.000 0.801 292 E CB -0.671 29.076 29.700 0.078 0.000 0.746 292 E HN 0.244 nan 8.360 nan 0.000 0.450 293 W N 1.426 122.740 121.300 0.024 0.000 2.318 293 W HA -0.214 4.446 4.660 -0.000 0.000 0.313 293 W C 1.680 178.233 176.519 0.057 0.000 1.221 293 W CA 1.524 58.895 57.345 0.042 0.000 1.266 293 W CB -0.372 29.134 29.460 0.076 0.000 1.150 293 W HN -0.008 nan 8.180 nan 0.000 0.496 294 L N 0.231 121.487 121.223 0.055 0.000 2.017 294 L HA -0.223 4.116 4.340 -0.000 0.000 0.208 294 L C 2.810 179.573 176.870 -0.179 0.000 1.073 294 L CA 2.020 56.794 54.840 -0.111 0.000 0.745 294 L CB -1.156 40.979 42.059 0.128 0.000 0.894 294 L HN 0.041 nan 8.230 nan 0.000 0.432 295 E N 0.980 121.134 120.200 -0.077 0.000 2.058 295 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 295 E C 2.065 178.581 176.600 -0.139 0.000 0.997 295 E CA 1.565 57.919 56.400 -0.076 0.000 0.801 295 E CB 0.050 29.734 29.700 -0.026 0.000 0.746 295 E HN 0.435 nan 8.360 nan 0.000 0.450 296 K N -0.543 119.760 120.400 -0.161 0.000 2.211 296 K HA -0.021 4.298 4.320 -0.000 0.000 0.203 296 K C 1.951 178.359 176.600 -0.320 0.000 1.050 296 K CA 0.904 57.080 56.287 -0.184 0.000 0.945 296 K CB 0.033 32.456 32.500 -0.128 0.000 0.732 296 K HN 0.210 nan 8.250 nan 0.000 0.451 297 M N -0.651 118.617 119.600 -0.554 0.000 2.495 297 M HA 0.105 4.585 4.480 -0.000 0.000 0.237 297 M C 0.787 176.649 176.300 -0.731 0.000 1.131 297 M CA 0.556 55.360 55.300 -0.826 0.000 1.032 297 M CB 0.336 32.002 32.600 -1.557 0.000 1.513 297 M HN 0.348 nan 8.290 nan 0.000 0.488 298 G N 1.185 109.737 108.800 -0.413 0.000 2.198 298 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 298 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 298 G C -0.670 174.185 174.900 -0.076 0.000 1.042 298 G CA -0.127 44.849 45.100 -0.208 0.000 0.791 298 G HN 0.394 nan 8.290 nan 0.000 0.502 299 Y N 0.739 120.944 120.300 -0.159 0.000 2.331 299 Y HA 0.452 5.002 4.550 -0.000 0.000 0.338 299 Y C 1.054 176.917 175.900 -0.062 0.000 0.992 299 Y CA -2.023 56.002 58.100 -0.125 0.000 1.121 299 Y CB 1.120 39.458 38.460 -0.202 0.000 1.184 299 Y HN 0.368 nan 8.280 nan 0.000 0.469 300 K N 0.377 120.862 120.400 0.141 0.000 2.401 300 K HA 0.274 4.594 4.320 -0.000 0.000 0.278 300 K C 0.273 176.925 176.600 0.087 0.000 1.018 300 K CA -0.366 55.970 56.287 0.082 0.000 0.981 300 K CB 0.883 33.414 32.500 0.052 0.000 0.933 300 K HN 0.479 nan 8.250 nan 0.000 0.477 301 S N 3.223 118.973 115.700 0.084 0.000 2.488 301 S HA 0.098 4.568 4.470 -0.000 0.000 0.278 301 S C 0.869 175.511 174.600 0.069 0.000 1.259 301 S CA -0.748 57.509 58.200 0.095 0.000 1.061 301 S CB 0.006 63.259 63.200 0.088 0.000 0.910 301 S HN 0.635 nan 8.310 nan 0.000 0.491 302 L N 4.333 125.600 121.223 0.073 0.000 2.591 302 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 302 L C 1.839 178.736 176.870 0.046 0.000 1.133 302 L CA 0.277 55.146 54.840 0.048 0.000 0.880 302 L CB -0.312 41.774 42.059 0.045 0.000 1.033 302 L HN 0.756 nan 8.230 nan 0.000 0.450 303 S N -1.108 114.629 115.700 0.061 0.000 3.036 303 S HA 0.379 4.848 4.470 -0.000 0.000 0.194 303 S C 1.710 176.337 174.600 0.046 0.000 0.797 303 S CA 0.433 58.664 58.200 0.052 0.000 0.822 303 S CB 0.209 63.455 63.200 0.077 0.000 0.810 303 S HN 0.204 nan 8.310 nan 0.000 0.629 304 A N 3.176 126.031 122.820 0.057 0.000 2.542 304 A HA -0.300 4.020 4.320 -0.000 0.000 0.365 304 A C 0.734 178.343 177.584 0.042 0.000 1.621 304 A CA 2.043 54.111 52.037 0.051 0.000 1.021 304 A CB -2.209 16.818 19.000 0.046 0.000 1.485 304 A HN 0.676 nan 8.150 nan 0.000 0.685 305 N N 1.274 119.994 118.700 0.033 0.000 3.271 305 N HA 0.286 5.026 4.740 -0.000 0.000 0.303 305 N C 0.249 175.773 175.510 0.023 0.000 1.415 305 N CA 0.450 53.517 53.050 0.028 0.000 1.159 305 N CB 0.296 38.796 38.487 0.023 0.000 1.432 305 N HN 0.625 nan 8.380 nan 0.000 0.521 306 N N 0.626 119.343 118.700 0.028 0.000 2.678 306 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 306 N C 0.803 176.310 175.510 -0.005 0.000 1.119 306 N CA 0.683 53.745 53.050 0.021 0.000 0.718 306 N CB -0.756 37.746 38.487 0.025 0.000 1.060 306 N HN 0.547 nan 8.380 nan 0.000 0.552 307 A N -1.428 121.388 122.820 -0.006 0.000 2.272 307 A HA 0.022 4.342 4.320 -0.000 0.000 0.213 307 A C 0.615 178.160 177.584 -0.064 0.000 1.183 307 A CA 0.595 52.618 52.037 -0.023 0.000 0.719 307 A CB 0.058 19.054 19.000 -0.008 0.000 0.771 307 A HN 0.241 nan 8.150 nan 0.000 0.484 308 L N 0.649 121.812 121.223 -0.099 0.000 2.296 308 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 308 L C 0.116 176.740 176.870 -0.410 0.000 1.023 308 L CA -0.660 54.043 54.840 -0.228 0.000 0.812 308 L CB 1.591 43.553 42.059 -0.162 0.000 1.223 308 L HN 0.274 nan 8.230 nan 0.000 0.421 309 K N 3.685 123.794 120.400 -0.484 0.000 2.138 309 K HA 0.462 4.782 4.320 -0.000 0.000 0.263 309 K C -1.518 174.666 176.600 -0.694 0.000 0.965 309 K CA -0.172 55.859 56.287 -0.428 0.000 0.868 309 K CB 1.473 33.863 32.500 -0.184 0.000 1.083 309 K HN 0.308 nan 8.250 nan 0.000 0.443 310 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 310 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 310 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 310 Y CB 0.000 38.448 38.460 -0.019 0.000 1.050 310 Y HN 0.000 nan 8.280 nan 0.000 0.758