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 2iqi_1_E DATA FIRST_RESID 33 DATA SEQUENCE TIYAPTVRVT PNPAWPQVSW QLLVAKPSAA RIIDSPRINV RPTPGELQVY DATA SEQUENCE HGAGWAQPAT DMLEDSVVRA FEDSGKIAAV ARXXXXXXSD YKLAIDVRRF DATA SEQUENCE ESDYAGQSLP AATIELNAKL LHSSDQRVVA SRTFTVARPS SSTDTAAVAA DATA SEQUENCE AFEQALTQVT TELVGWTLIT GQQDSQT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.482 174.700 -0.363 0.000 1.109 33 T CA 0.000 61.940 62.100 -0.266 0.000 1.349 33 T CB 0.000 68.660 68.868 -0.347 0.000 0.612 34 I N 3.375 123.711 120.570 -0.390 0.000 2.390 34 I HA 0.359 4.529 4.170 0.000 0.000 0.283 34 I C -0.570 175.343 176.117 -0.342 0.000 1.016 34 I CA -1.189 59.951 61.300 -0.266 0.000 1.151 34 I CB 0.283 38.226 38.000 -0.096 0.000 1.293 34 I HN 0.638 nan 8.210 nan 0.000 0.458 35 Y N 4.127 124.463 120.300 0.060 0.000 2.377 35 Y HA 0.490 5.040 4.550 0.000 0.000 0.330 35 Y C 0.844 176.889 175.900 0.242 0.000 1.108 35 Y CA -0.527 57.660 58.100 0.145 0.000 1.308 35 Y CB 1.048 39.594 38.460 0.143 0.000 1.216 35 Y HN 0.652 nan 8.280 nan 0.000 0.518 36 A N 5.398 128.399 122.820 0.302 0.000 2.943 36 A HA 0.544 4.864 4.320 0.000 0.000 0.327 36 A C -2.639 175.053 177.584 0.179 0.000 1.141 36 A CA -1.594 50.564 52.037 0.202 0.000 0.773 36 A CB -0.299 18.767 19.000 0.109 0.000 1.143 36 A HN 0.529 nan 8.150 nan 0.000 0.463 37 P HA 0.262 nan 4.420 nan 0.000 0.267 37 P C -0.110 177.236 177.300 0.077 0.000 1.200 37 P CA 0.562 63.744 63.100 0.137 0.000 0.772 37 P CB 0.676 32.436 31.700 0.100 0.000 0.855 38 T N 2.126 116.719 114.554 0.066 0.000 2.842 38 T HA 0.344 4.694 4.350 0.000 0.000 0.308 38 T C -0.474 174.246 174.700 0.033 0.000 1.041 38 T CA -0.375 61.752 62.100 0.044 0.000 0.964 38 T CB 0.378 69.273 68.868 0.044 0.000 0.972 38 T HN -0.003 nan 8.240 nan 0.000 0.460 39 V N 5.667 125.594 119.914 0.022 0.000 2.370 39 V HA 0.528 4.648 4.120 0.000 0.000 0.279 39 V C 0.214 176.315 176.094 0.011 0.000 1.029 39 V CA -0.729 61.580 62.300 0.015 0.000 0.870 39 V CB 1.191 33.018 31.823 0.006 0.000 0.984 39 V HN 0.681 nan 8.190 nan 0.000 0.451 40 R N 3.489 123.997 120.500 0.012 0.000 2.435 40 R HA 0.568 4.909 4.340 0.000 0.000 0.308 40 R C -1.292 175.015 176.300 0.013 0.000 0.975 40 R CA -0.546 55.561 56.100 0.011 0.000 0.867 40 R CB 2.248 32.555 30.300 0.012 0.000 1.171 40 R HN 0.527 nan 8.270 nan 0.000 0.470 41 V N 3.240 123.165 119.914 0.018 0.000 2.406 41 V HA 0.144 4.264 4.120 0.000 0.000 0.272 41 V C 0.292 176.409 176.094 0.039 0.000 1.043 41 V CA -0.242 62.081 62.300 0.038 0.000 0.915 41 V CB 1.580 33.437 31.823 0.056 0.000 0.988 41 V HN 0.719 nan 8.190 nan 0.000 0.466 42 T N 8.452 123.012 114.554 0.009 0.000 2.752 42 T HA 0.241 4.591 4.350 0.000 0.000 0.295 42 T C -2.195 172.447 174.700 -0.098 0.000 0.923 42 T CA -0.746 61.331 62.100 -0.039 0.000 1.112 42 T CB 0.524 69.354 68.868 -0.064 0.000 0.884 42 T HN 0.483 nan 8.240 nan 0.000 0.525 43 P HA 0.126 nan 4.420 nan 0.000 0.268 43 P C -0.157 176.829 177.300 -0.523 0.000 1.205 43 P CA -0.430 62.568 63.100 -0.171 0.000 0.771 43 P CB 0.426 32.119 31.700 -0.012 0.000 0.858 44 N N 3.620 121.584 118.700 -1.227 0.000 2.422 44 N HA 0.156 4.896 4.740 0.000 0.000 0.266 44 N C -1.561 173.569 175.510 -0.633 0.000 1.007 44 N CA -2.548 49.843 53.050 -1.100 0.000 0.941 44 N CB 0.659 38.130 38.487 -1.693 0.000 1.115 44 N HN 0.149 nan 8.380 nan 0.000 0.492 45 P HA -0.145 nan 4.420 nan 0.000 0.218 45 P C 0.686 177.928 177.300 -0.095 0.000 1.146 45 P CA 0.990 63.999 63.100 -0.152 0.000 0.813 45 P CB 0.186 31.817 31.700 -0.115 0.000 0.778 46 A N -1.465 121.272 122.820 -0.138 0.000 2.067 46 A HA -0.086 4.235 4.320 0.000 0.000 0.219 46 A C 0.816 178.479 177.584 0.132 0.000 1.158 46 A CA 0.181 52.208 52.037 -0.018 0.000 0.661 46 A CB -1.177 17.814 19.000 -0.015 0.000 0.801 46 A HN 0.118 nan 8.150 nan 0.000 0.452 47 W N 1.239 122.547 121.300 0.014 0.000 2.295 47 W HA 0.226 4.886 4.660 0.000 0.000 0.335 47 W C -2.365 174.160 176.519 0.009 0.000 1.351 47 W CA -2.284 55.072 57.345 0.018 0.000 1.273 47 W CB -0.571 28.897 29.460 0.013 0.000 1.214 47 W HN 0.159 nan 8.180 nan 0.000 0.563 48 P HA -0.041 nan 4.420 nan 0.000 0.271 48 P C -0.571 176.774 177.300 0.074 0.000 1.216 48 P CA -0.062 63.111 63.100 0.122 0.000 0.776 48 P CB 0.727 32.489 31.700 0.105 0.000 0.881 49 Q N 2.288 122.110 119.800 0.035 0.000 2.307 49 Q HA 0.358 4.699 4.340 0.000 0.000 0.259 49 Q C -0.333 175.615 176.000 -0.088 0.000 0.998 49 Q CA -0.599 55.191 55.803 -0.022 0.000 0.923 49 Q CB 0.443 29.176 28.738 -0.008 0.000 1.196 49 Q HN 0.376 nan 8.270 nan 0.000 0.416 50 V N 1.436 121.210 119.914 -0.234 0.000 2.732 50 V HA 0.549 4.669 4.120 0.000 0.000 0.310 50 V C 0.437 176.277 176.094 -0.424 0.000 1.053 50 V CA 0.079 62.123 62.300 -0.426 0.000 0.957 50 V CB 1.758 32.957 31.823 -1.039 0.000 1.018 50 V HN 0.871 nan 8.190 nan 0.000 0.452 51 S N 1.876 117.398 115.700 -0.297 0.000 2.524 51 S HA 0.174 4.644 4.470 0.000 0.000 0.215 51 S C 0.659 175.223 174.600 -0.060 0.000 0.986 51 S CA -0.503 57.618 58.200 -0.132 0.000 0.911 51 S CB -0.206 62.991 63.200 -0.005 0.000 0.805 51 S HN 0.953 nan 8.310 nan 0.000 0.501 52 W N 1.649 122.972 121.300 0.038 0.000 1.966 52 W HA 0.576 5.236 4.660 0.000 0.000 0.367 52 W C -0.291 176.237 176.519 0.014 0.000 1.451 52 W CA -0.618 56.755 57.345 0.047 0.000 1.538 52 W CB -0.125 29.424 29.460 0.148 0.000 1.251 52 W HN 0.084 nan 8.180 nan 0.000 0.671 53 Q N 1.074 121.109 119.800 0.391 0.000 2.321 53 Q HA 0.444 4.784 4.340 0.000 0.000 0.270 53 Q C -1.523 174.616 176.000 0.232 0.000 1.032 53 Q CA -1.050 54.856 55.803 0.173 0.000 0.784 53 Q CB 2.764 31.548 28.738 0.076 0.000 1.264 53 Q HN 0.371 nan 8.270 nan 0.000 0.448 54 L N 3.551 124.849 121.223 0.124 0.000 2.322 54 L HA 0.517 4.857 4.340 0.000 0.000 0.281 54 L C -1.537 175.322 176.870 -0.018 0.000 1.014 54 L CA -0.754 54.144 54.840 0.095 0.000 0.815 54 L CB 1.374 43.406 42.059 -0.045 0.000 1.247 54 L HN 0.574 nan 8.230 nan 0.000 0.421 55 L N 6.078 127.300 121.223 -0.003 0.000 2.282 55 L HA 0.559 4.900 4.340 0.000 0.000 0.288 55 L C -0.992 175.869 176.870 -0.016 0.000 1.033 55 L CA -0.168 54.662 54.840 -0.017 0.000 0.807 55 L CB 1.561 43.613 42.059 -0.011 0.000 1.209 55 L HN 0.424 nan 8.230 nan 0.000 0.423 56 V N 6.628 126.534 119.914 -0.013 0.000 2.320 56 V HA 0.557 4.677 4.120 0.000 0.000 0.265 56 V C 0.977 177.086 176.094 0.026 0.000 1.048 56 V CA -0.207 62.105 62.300 0.020 0.000 0.865 56 V CB 0.224 32.078 31.823 0.052 0.000 1.043 56 V HN 1.022 nan 8.190 nan 0.000 0.474 57 A N 5.634 128.472 122.820 0.030 0.000 2.409 57 A HA 0.248 4.568 4.320 0.000 0.000 0.246 57 A C 0.628 178.225 177.584 0.021 0.000 1.099 57 A CA -0.165 51.887 52.037 0.024 0.000 0.789 57 A CB 0.156 19.173 19.000 0.028 0.000 1.053 57 A HN 0.737 nan 8.150 nan 0.000 0.503 58 K N 1.053 121.461 120.400 0.012 0.000 2.416 58 K HA 0.192 4.512 4.320 0.000 0.000 0.283 58 K C -2.405 174.200 176.600 0.008 0.000 1.037 58 K CA -1.016 55.274 56.287 0.004 0.000 0.995 58 K CB 0.075 32.574 32.500 -0.002 0.000 0.938 58 K HN 0.381 nan 8.250 nan 0.000 0.475 59 P HA -0.024 nan 4.420 nan 0.000 0.271 59 P C -0.522 176.776 177.300 -0.003 0.000 1.216 59 P CA -0.165 62.939 63.100 0.006 0.000 0.771 59 P CB 0.895 32.590 31.700 -0.007 0.000 0.864 60 S N 1.864 117.570 115.700 0.010 0.000 2.687 60 S HA 0.900 5.371 4.470 0.000 0.000 0.283 60 S C -0.519 174.086 174.600 0.008 0.000 1.170 60 S CA -0.444 57.761 58.200 0.008 0.000 1.008 60 S CB 1.282 64.492 63.200 0.017 0.000 1.026 60 S HN 0.673 nan 8.310 nan 0.000 0.541 61 A N 0.404 123.228 122.820 0.007 0.000 2.569 61 A HA 0.739 5.059 4.320 0.000 0.000 0.292 61 A C -0.165 177.427 177.584 0.014 0.000 1.032 61 A CA -0.556 51.489 52.037 0.013 0.000 0.669 61 A CB 0.003 19.003 19.000 0.000 0.000 1.290 61 A HN 1.977 nan 8.150 nan 0.000 0.422 62 A N 0.483 123.317 122.820 0.024 0.000 2.521 62 A HA 0.414 4.735 4.320 0.000 0.000 0.237 62 A C 1.217 178.812 177.584 0.018 0.000 1.087 62 A CA 0.714 52.765 52.037 0.023 0.000 0.777 62 A CB -0.059 18.960 19.000 0.032 0.000 1.035 62 A HN 0.908 nan 8.150 nan 0.000 0.510 63 R N 0.056 120.566 120.500 0.017 0.000 2.115 63 R HA -0.078 4.262 4.340 0.000 0.000 0.230 63 R C 1.824 178.137 176.300 0.021 0.000 1.111 63 R CA 1.513 57.621 56.100 0.015 0.000 0.976 63 R CB -0.303 30.006 30.300 0.015 0.000 0.870 63 R HN 0.829 nan 8.270 nan 0.000 0.445 64 I N 0.519 121.107 120.570 0.031 0.000 2.614 64 I HA -0.207 3.963 4.170 0.000 0.000 0.258 64 I C 1.633 177.784 176.117 0.058 0.000 1.189 64 I CA 1.088 62.413 61.300 0.042 0.000 1.462 64 I CB 0.211 38.238 38.000 0.044 0.000 1.092 64 I HN 0.183 nan 8.210 nan 0.000 0.442 65 I N -0.083 120.516 120.570 0.047 0.000 2.628 65 I HA -0.096 4.074 4.170 0.000 0.000 0.255 65 I C 0.926 177.018 176.117 -0.040 0.000 1.119 65 I CA 0.487 61.808 61.300 0.036 0.000 1.448 65 I CB -0.112 37.917 38.000 0.049 0.000 1.133 65 I HN 0.093 nan 8.210 nan 0.000 0.438 66 D N 1.870 122.252 120.400 -0.030 0.000 3.008 66 D HA 0.032 4.672 4.640 0.000 0.000 0.242 66 D C 0.081 176.364 176.300 -0.029 0.000 1.222 66 D CA 0.056 54.024 54.000 -0.053 0.000 0.883 66 D CB -0.052 40.728 40.800 -0.032 0.000 1.110 66 D HN 0.220 nan 8.370 nan 0.000 0.455 67 S N -1.061 114.631 115.700 -0.012 0.000 2.638 67 S HA 0.603 5.073 4.470 0.000 0.000 0.274 67 S C -2.544 172.108 174.600 0.086 0.000 1.157 67 S CA -1.147 57.069 58.200 0.028 0.000 0.826 67 S CB 1.990 65.214 63.200 0.040 0.000 1.139 67 S HN -0.151 nan 8.310 nan 0.000 0.474 68 P HA 0.202 nan 4.420 nan 0.000 0.245 68 P C -0.041 177.363 177.300 0.173 0.000 1.212 68 P CA 0.088 63.305 63.100 0.194 0.000 0.774 68 P CB 0.094 31.863 31.700 0.115 0.000 0.999 69 R N 0.823 121.388 120.500 0.107 0.000 2.441 69 R HA 0.321 4.661 4.340 0.000 0.000 0.284 69 R C 0.324 176.622 176.300 -0.003 0.000 1.070 69 R CA -0.628 55.480 56.100 0.014 0.000 1.047 69 R CB 0.748 31.055 30.300 0.012 0.000 1.016 69 R HN 0.127 nan 8.270 nan 0.000 0.477 70 I N 3.920 124.400 120.570 -0.150 0.000 2.301 70 I HA 0.111 4.281 4.170 0.000 0.000 0.292 70 I C -0.120 176.034 176.117 0.062 0.000 1.046 70 I CA -0.725 60.491 61.300 -0.140 0.000 1.282 70 I CB 0.690 38.481 38.000 -0.349 0.000 1.409 70 I HN 0.246 nan 8.210 nan 0.000 0.484 71 N N 5.841 124.642 118.700 0.169 0.000 2.520 71 N HA 0.357 5.097 4.740 0.000 0.000 0.273 71 N C -0.557 175.006 175.510 0.089 0.000 1.155 71 N CA -0.207 52.909 53.050 0.110 0.000 0.967 71 N CB 2.259 40.852 38.487 0.177 0.000 1.092 71 N HN 0.407 nan 8.380 nan 0.000 0.457 72 V N 2.033 121.892 119.914 -0.092 0.000 2.876 72 V HA 0.509 4.629 4.120 0.000 0.000 0.312 72 V C -0.776 175.294 176.094 -0.039 0.000 1.085 72 V CA -0.970 61.255 62.300 -0.123 0.000 0.945 72 V CB 2.010 33.501 31.823 -0.553 0.000 1.017 72 V HN 0.690 nan 8.190 nan 0.000 0.428 73 R N 6.480 127.015 120.500 0.059 0.000 2.477 73 R HA 0.439 4.779 4.340 0.000 0.000 0.285 73 R C -2.071 174.303 176.300 0.123 0.000 1.415 73 R CA -1.612 54.529 56.100 0.068 0.000 1.446 73 R CB 1.615 31.960 30.300 0.074 0.000 1.110 73 R HN 0.637 nan 8.270 nan 0.000 0.590 74 P HA -0.056 nan 4.420 nan 0.000 0.219 74 P C 0.104 177.335 177.300 -0.115 0.000 1.150 74 P CA 1.076 64.103 63.100 -0.122 0.000 0.814 74 P CB 0.333 31.901 31.700 -0.220 0.000 0.787 75 T N -5.862 108.664 114.554 -0.046 0.000 2.916 75 T HA 0.461 4.811 4.350 0.000 0.000 0.292 75 T C -2.342 172.364 174.700 0.009 0.000 1.055 75 T CA -2.201 59.889 62.100 -0.018 0.000 1.009 75 T CB 1.555 70.403 68.868 -0.032 0.000 1.118 75 T HN -0.310 nan 8.240 nan 0.000 0.497 76 P HA -0.000 nan 4.420 nan 0.000 0.216 76 P C 1.420 178.730 177.300 0.017 0.000 1.154 76 P CA 1.297 64.410 63.100 0.021 0.000 0.865 76 P CB -0.230 31.480 31.700 0.017 0.000 0.789 77 G N -1.596 107.210 108.800 0.010 0.000 3.284 77 G HA2 0.050 4.010 3.960 0.000 0.000 0.236 77 G HA3 0.050 4.010 3.960 0.000 0.000 0.236 77 G C 0.088 174.993 174.900 0.009 0.000 1.158 77 G CA 0.022 45.128 45.100 0.010 0.000 0.774 77 G HN 0.239 nan 8.290 nan 0.000 0.545 78 E N -0.494 119.711 120.200 0.009 0.000 2.340 78 E HA 0.583 4.933 4.350 0.000 0.000 0.273 78 E C -1.947 174.655 176.600 0.004 0.000 0.891 78 E CA -0.800 55.602 56.400 0.003 0.000 0.757 78 E CB 2.406 32.102 29.700 -0.007 0.000 1.231 78 E HN 0.005 nan 8.360 nan 0.000 0.439 79 L N 2.934 124.158 121.223 0.001 0.000 2.409 79 L HA 0.389 4.729 4.340 0.000 0.000 0.272 79 L C -1.032 175.824 176.870 -0.022 0.000 0.980 79 L CA -0.073 54.766 54.840 -0.002 0.000 0.826 79 L CB 1.650 43.719 42.059 0.016 0.000 1.268 79 L HN 0.599 nan 8.230 nan 0.000 0.407 80 Q N 2.539 122.304 119.800 -0.058 0.000 2.814 80 Q HA 0.861 5.201 4.340 0.000 0.000 0.283 80 Q C -1.102 174.807 176.000 -0.152 0.000 1.071 80 Q CA -1.125 54.623 55.803 -0.091 0.000 0.849 80 Q CB 2.409 31.083 28.738 -0.107 0.000 1.437 80 Q HN 0.480 nan 8.270 nan 0.000 0.492 81 V N -2.473 117.309 119.914 -0.220 0.000 2.919 81 V HA 0.518 4.639 4.120 0.000 0.000 0.316 81 V C -1.165 174.660 176.094 -0.448 0.000 1.077 81 V CA -1.012 61.126 62.300 -0.270 0.000 0.977 81 V CB 0.798 32.517 31.823 -0.173 0.000 1.039 81 V HN 0.600 nan 8.190 nan 0.000 0.441 82 Y N 1.362 121.515 120.300 -0.245 0.000 2.425 82 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 82 Y C 0.757 176.462 175.900 -0.326 0.000 1.157 82 Y CA 0.410 58.371 58.100 -0.231 0.000 1.372 82 Y CB 0.099 38.489 38.460 -0.117 0.000 1.253 82 Y HN 0.740 nan 8.280 nan 0.000 0.536 83 H N 0.130 119.296 119.070 0.161 0.000 2.511 83 H HA 0.404 4.960 4.556 0.000 0.000 0.346 83 H C 1.084 176.459 175.328 0.078 0.000 1.128 83 H CA 0.162 56.262 56.048 0.088 0.000 1.342 83 H CB 1.041 30.837 29.762 0.057 0.000 1.470 83 H HN 0.867 nan 8.280 nan 0.000 0.546 84 G N 0.797 109.687 108.800 0.150 0.000 2.180 84 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 84 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 84 G C 0.113 175.039 174.900 0.043 0.000 0.989 84 G CA 0.377 45.525 45.100 0.080 0.000 0.692 84 G HN 0.901 nan 8.290 nan 0.000 0.526 85 A N -0.854 121.995 122.820 0.047 0.000 2.371 85 A HA 0.993 5.313 4.320 0.000 0.000 0.311 85 A C 0.309 177.871 177.584 -0.036 0.000 1.068 85 A CA 0.408 52.464 52.037 0.032 0.000 0.744 85 A CB 1.934 20.988 19.000 0.091 0.000 1.239 85 A HN 1.847 nan 8.150 nan 0.000 0.435 86 G N -0.002 108.755 108.800 -0.071 0.000 2.690 86 G HA2 0.549 4.509 3.960 0.000 0.000 0.293 86 G HA3 0.549 4.509 3.960 0.000 0.000 0.293 86 G C -1.110 173.760 174.900 -0.051 0.000 1.399 86 G CA -0.720 44.317 45.100 -0.104 0.000 0.890 86 G HN 0.703 nan 8.290 nan 0.000 0.485 87 W N -0.134 121.201 121.300 0.058 0.000 2.129 87 W HA 0.432 5.092 4.660 0.000 0.000 0.349 87 W C 1.396 177.920 176.519 0.007 0.000 1.279 87 W CA -0.185 57.183 57.345 0.039 0.000 1.306 87 W CB 1.386 30.832 29.460 -0.025 0.000 1.140 87 W HN 0.628 nan 8.180 nan 0.000 0.613 88 A N 0.776 123.781 122.820 0.308 0.000 2.168 88 A HA -0.061 4.259 4.320 0.000 0.000 0.215 88 A C 0.424 178.064 177.584 0.094 0.000 1.152 88 A CA 1.135 53.256 52.037 0.141 0.000 0.716 88 A CB -0.227 18.836 19.000 0.105 0.000 0.794 88 A HN 0.627 nan 8.150 nan 0.000 0.465 89 Q N -1.134 118.730 119.800 0.106 0.000 2.616 89 Q HA 0.259 4.599 4.340 0.000 0.000 0.254 89 Q C -3.199 172.788 176.000 -0.022 0.000 0.975 89 Q CA -1.601 54.213 55.803 0.019 0.000 0.976 89 Q CB 1.641 30.365 28.738 -0.023 0.000 1.594 89 Q HN 0.030 nan 8.270 nan 0.000 0.425 90 P HA 0.036 nan 4.420 nan 0.000 0.268 90 P C -0.244 176.888 177.300 -0.279 0.000 1.208 90 P CA 0.533 63.579 63.100 -0.091 0.000 0.777 90 P CB 0.634 32.292 31.700 -0.071 0.000 0.875 91 A N 2.427 124.978 122.820 -0.448 0.000 1.933 91 A HA -0.177 4.143 4.320 0.000 0.000 0.218 91 A C 1.981 179.165 177.584 -0.666 0.000 1.175 91 A CA 2.440 53.922 52.037 -0.924 0.000 0.628 91 A CB -2.046 16.058 19.000 -1.494 0.000 0.814 91 A HN 0.643 nan 8.150 nan 0.000 0.444 92 T N -1.860 112.456 114.554 -0.397 0.000 2.833 92 T HA -0.167 4.183 4.350 0.000 0.000 0.269 92 T C 1.268 175.864 174.700 -0.174 0.000 1.054 92 T CA 1.667 63.629 62.100 -0.229 0.000 1.135 92 T CB -0.494 68.293 68.868 -0.136 0.000 0.869 92 T HN 0.384 nan 8.240 nan 0.000 0.466 93 D N 0.968 121.263 120.400 -0.174 0.000 2.149 93 D HA 0.116 4.756 4.640 0.000 0.000 0.201 93 D C 2.098 178.316 176.300 -0.137 0.000 0.972 93 D CA 0.800 54.726 54.000 -0.123 0.000 0.835 93 D CB -0.418 40.327 40.800 -0.091 0.000 0.966 93 D HN 0.377 nan 8.370 nan 0.000 0.476 94 M N -0.184 119.285 119.600 -0.219 0.000 2.149 94 M HA -0.155 4.325 4.480 0.000 0.000 0.261 94 M C 1.925 178.147 176.300 -0.130 0.000 1.064 94 M CA 0.922 56.100 55.300 -0.203 0.000 1.102 94 M CB -0.054 32.337 32.600 -0.347 0.000 1.369 94 M HN 0.055 nan 8.290 nan 0.000 0.408 95 L N 0.291 121.430 121.223 -0.140 0.000 2.044 95 L HA -0.118 4.222 4.340 0.000 0.000 0.205 95 L C 2.233 179.085 176.870 -0.031 0.000 1.075 95 L CA 1.871 56.678 54.840 -0.055 0.000 0.747 95 L CB -0.758 41.274 42.059 -0.044 0.000 0.903 95 L HN 0.297 nan 8.230 nan 0.000 0.435 96 E N -0.544 119.633 120.200 -0.038 0.000 2.065 96 E HA -0.307 4.044 4.350 0.000 0.000 0.201 96 E C 1.704 178.306 176.600 0.004 0.000 1.016 96 E CA 1.952 58.347 56.400 -0.008 0.000 0.818 96 E CB -0.052 29.638 29.700 -0.016 0.000 0.749 96 E HN 0.517 nan 8.360 nan 0.000 0.453 97 D N -0.381 120.009 120.400 -0.016 0.000 2.117 97 D HA -0.103 4.537 4.640 0.000 0.000 0.197 97 D C 2.125 178.426 176.300 0.003 0.000 0.987 97 D CA 1.211 55.207 54.000 -0.005 0.000 0.829 97 D CB -0.253 40.536 40.800 -0.019 0.000 0.961 97 D HN 0.067 nan 8.370 nan 0.000 0.460 98 S N -0.473 115.222 115.700 -0.009 0.000 2.368 98 S HA -0.086 4.384 4.470 0.000 0.000 0.224 98 S C 2.252 176.843 174.600 -0.014 0.000 1.029 98 S CA 0.463 58.655 58.200 -0.012 0.000 0.988 98 S CB -0.157 63.032 63.200 -0.019 0.000 0.838 98 S HN 0.084 nan 8.310 nan 0.000 0.462 99 V N 1.235 121.152 119.914 0.004 0.000 2.323 99 V HA -0.085 4.035 4.120 0.000 0.000 0.244 99 V C 2.291 178.466 176.094 0.134 0.000 1.041 99 V CA 1.254 63.564 62.300 0.016 0.000 1.025 99 V CB -0.523 31.345 31.823 0.075 0.000 0.656 99 V HN 0.321 nan 8.190 nan 0.000 0.451 100 V N -0.321 119.683 119.914 0.150 0.000 2.427 100 V HA -0.213 3.907 4.120 0.000 0.000 0.248 100 V C 2.556 178.734 176.094 0.139 0.000 1.051 100 V CA 1.925 64.337 62.300 0.186 0.000 1.048 100 V CB -0.654 31.228 31.823 0.100 0.000 0.666 100 V HN 0.452 nan 8.190 nan 0.000 0.456 101 R N -0.072 120.470 120.500 0.071 0.000 2.090 101 R HA -0.024 4.316 4.340 0.000 0.000 0.228 101 R C 2.405 178.726 176.300 0.035 0.000 1.110 101 R CA 1.343 57.471 56.100 0.047 0.000 0.973 101 R CB -0.567 29.747 30.300 0.024 0.000 0.869 101 R HN 0.520 nan 8.270 nan 0.000 0.440 102 A N 0.341 123.153 122.820 -0.012 0.000 1.902 102 A HA -0.162 4.158 4.320 0.000 0.000 0.217 102 A C 1.811 179.337 177.584 -0.096 0.000 1.181 102 A CA 1.255 53.242 52.037 -0.085 0.000 0.623 102 A CB -0.604 18.274 19.000 -0.203 0.000 0.818 102 A HN 0.223 nan 8.150 nan 0.000 0.443 103 F N 0.206 120.146 119.950 -0.016 0.000 2.234 103 F HA -0.086 4.441 4.527 0.000 0.000 0.299 103 F C 2.425 178.214 175.800 -0.019 0.000 1.087 103 F CA 1.682 59.660 58.000 -0.037 0.000 1.340 103 F CB -0.302 38.667 39.000 -0.051 0.000 1.031 103 F HN 0.336 nan 8.300 nan 0.000 0.500 104 E N -0.367 119.930 120.200 0.161 0.000 2.112 104 E HA -0.143 4.207 4.350 0.000 0.000 0.190 104 E C 1.305 177.945 176.600 0.066 0.000 0.979 104 E CA 1.117 57.573 56.400 0.093 0.000 0.814 104 E CB -0.104 29.637 29.700 0.068 0.000 0.762 104 E HN 0.281 nan 8.360 nan 0.000 0.460 105 D N 0.045 120.480 120.400 0.058 0.000 2.363 105 D HA -0.062 4.578 4.640 0.000 0.000 0.226 105 D C 1.819 178.157 176.300 0.063 0.000 1.020 105 D CA 0.540 54.568 54.000 0.047 0.000 0.892 105 D CB 0.082 40.903 40.800 0.036 0.000 0.900 105 D HN 0.096 nan 8.370 nan 0.000 0.531 106 S N -0.428 115.326 115.700 0.090 0.000 2.436 106 S HA 0.076 4.546 4.470 0.000 0.000 0.228 106 S C 1.958 176.628 174.600 0.116 0.000 1.014 106 S CA 0.918 59.203 58.200 0.141 0.000 0.950 106 S CB -0.156 63.153 63.200 0.180 0.000 0.784 106 S HN 0.254 nan 8.310 nan 0.000 0.504 107 G N 1.470 110.315 108.800 0.075 0.000 2.166 107 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 107 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 107 G C 0.838 175.767 174.900 0.048 0.000 0.986 107 G CA 0.722 45.851 45.100 0.049 0.000 0.683 107 G HN 0.524 nan 8.290 nan 0.000 0.527 108 K N -0.893 119.548 120.400 0.070 0.000 2.360 108 K HA 0.423 4.743 4.320 0.000 0.000 0.196 108 K C 0.706 177.265 176.600 -0.067 0.000 1.049 108 K CA 0.193 56.506 56.287 0.042 0.000 1.049 108 K CB 1.196 33.777 32.500 0.136 0.000 0.881 108 K HN 0.602 nan 8.250 nan 0.000 0.542 109 I N -0.548 119.981 120.570 -0.069 0.000 2.571 109 I HA 0.245 4.415 4.170 0.000 0.000 0.289 109 I C -0.348 175.705 176.117 -0.107 0.000 1.115 109 I CA -0.270 60.918 61.300 -0.186 0.000 1.045 109 I CB 1.982 39.822 38.000 -0.266 0.000 1.238 109 I HN -0.072 nan 8.210 nan 0.000 0.424 110 A N 5.685 128.436 122.820 -0.115 0.000 2.348 110 A HA 0.716 5.036 4.320 0.000 0.000 0.224 110 A C 0.704 178.255 177.584 -0.055 0.000 1.227 110 A CA 0.557 52.557 52.037 -0.061 0.000 0.885 110 A CB 0.096 19.068 19.000 -0.047 0.000 0.933 110 A HN 0.788 nan 8.150 nan 0.000 0.506 111 A N 0.243 123.014 122.820 -0.081 0.000 2.360 111 A HA 0.608 4.928 4.320 0.000 0.000 0.309 111 A C -0.929 176.608 177.584 -0.078 0.000 1.311 111 A CA -0.408 51.595 52.037 -0.058 0.000 0.805 111 A CB 0.695 19.672 19.000 -0.037 0.000 1.144 111 A HN 0.901 nan 8.150 nan 0.000 0.486 112 V N 2.038 121.914 119.914 -0.063 0.000 2.733 112 V HA 0.923 5.043 4.120 0.000 0.000 0.306 112 V C -0.393 175.681 176.094 -0.034 0.000 1.084 112 V CA 0.449 62.699 62.300 -0.084 0.000 0.905 112 V CB 1.612 33.365 31.823 -0.117 0.000 1.010 112 V HN 1.910 nan 8.190 nan 0.000 0.424 113 A N 6.443 129.243 122.820 -0.032 0.000 2.557 113 A HA 0.950 5.270 4.320 0.000 0.000 0.292 113 A C -1.020 176.560 177.584 -0.007 0.000 1.139 113 A CA -0.932 51.099 52.037 -0.011 0.000 0.665 113 A CB 1.722 20.715 19.000 -0.011 0.000 1.285 113 A HN 0.885 nan 8.150 nan 0.000 0.433 122 D N 2.314 122.619 120.400 -0.158 0.000 2.259 122 D HA 0.151 4.791 4.640 0.000 0.000 0.216 122 D C -0.321 175.501 176.300 -0.796 0.000 0.961 122 D CA 1.163 54.879 54.000 -0.473 0.000 0.878 122 D CB 0.283 40.863 40.800 -0.367 0.000 1.009 122 D HN 0.542 nan 8.370 nan 0.000 0.490 123 Y N 0.322 120.499 120.300 -0.206 0.000 2.462 123 Y HA 0.342 4.892 4.550 0.000 0.000 0.346 123 Y C 0.062 175.891 175.900 -0.119 0.000 0.976 123 Y CA -0.963 57.005 58.100 -0.221 0.000 1.044 123 Y CB 2.058 40.317 38.460 -0.335 0.000 1.230 123 Y HN -0.390 nan 8.280 nan 0.000 0.455 124 K N 2.820 123.259 120.400 0.065 0.000 2.292 124 K HA 0.609 4.929 4.320 0.000 0.000 0.257 124 K C -1.892 174.751 176.600 0.071 0.000 0.940 124 K CA -0.884 55.429 56.287 0.043 0.000 0.811 124 K CB 1.221 33.730 32.500 0.015 0.000 1.120 124 K HN 0.649 nan 8.250 nan 0.000 0.428 125 L N 4.216 125.479 121.223 0.067 0.000 2.264 125 L HA 0.526 4.866 4.340 0.000 0.000 0.287 125 L C -1.126 175.808 176.870 0.107 0.000 1.039 125 L CA 0.030 54.937 54.840 0.112 0.000 0.829 125 L CB 0.931 43.069 42.059 0.132 0.000 1.211 125 L HN 0.721 nan 8.230 nan 0.000 0.427 126 A N 6.522 129.412 122.820 0.118 0.000 2.288 126 A HA 0.777 5.097 4.320 0.000 0.000 0.320 126 A C -0.663 176.982 177.584 0.102 0.000 1.217 126 A CA -0.439 51.652 52.037 0.091 0.000 0.840 126 A CB 0.376 19.422 19.000 0.077 0.000 1.179 126 A HN 0.696 nan 8.150 nan 0.000 0.504 127 I N 1.663 122.280 120.570 0.078 0.000 2.474 127 I HA 0.302 4.472 4.170 0.000 0.000 0.294 127 I C -0.827 175.323 176.117 0.056 0.000 1.005 127 I CA -0.430 60.913 61.300 0.072 0.000 1.113 127 I CB 2.230 40.267 38.000 0.061 0.000 1.289 127 I HN 0.658 nan 8.210 nan 0.000 0.436 128 D N 5.424 125.859 120.400 0.059 0.000 2.349 128 D HA 0.380 5.020 4.640 0.000 0.000 0.232 128 D C -0.925 175.411 176.300 0.060 0.000 1.071 128 D CA -0.271 53.760 54.000 0.051 0.000 0.832 128 D CB 1.524 42.353 40.800 0.047 0.000 1.086 128 D HN 0.111 nan 8.370 nan 0.000 0.504 129 V N 5.866 125.814 119.914 0.058 0.000 2.408 129 V HA 0.289 4.410 4.120 0.000 0.000 0.267 129 V C 1.517 177.665 176.094 0.090 0.000 1.047 129 V CA -0.217 62.136 62.300 0.088 0.000 0.937 129 V CB 1.107 32.982 31.823 0.085 0.000 0.999 129 V HN 0.567 nan 8.190 nan 0.000 0.472 130 R N 2.931 123.491 120.500 0.100 0.000 2.128 130 R HA 0.301 4.641 4.340 0.000 0.000 0.211 130 R C 0.515 176.880 176.300 0.109 0.000 1.067 130 R CA 0.566 56.718 56.100 0.085 0.000 1.010 130 R CB 0.332 30.670 30.300 0.065 0.000 0.922 130 R HN 0.551 nan 8.270 nan 0.000 0.457 131 R N -0.420 120.167 120.500 0.144 0.000 2.604 131 R HA 0.294 4.635 4.340 0.000 0.000 0.281 131 R C -1.756 174.712 176.300 0.280 0.000 1.020 131 R CA -0.589 55.616 56.100 0.174 0.000 0.899 131 R CB 2.059 32.427 30.300 0.112 0.000 1.205 131 R HN -0.059 nan 8.270 nan 0.000 0.450 132 F N 3.250 123.295 119.950 0.158 0.000 3.050 132 F HA 0.211 4.738 4.527 0.000 0.000 0.382 132 F C -0.952 175.069 175.800 0.368 0.000 1.246 132 F CA -0.180 57.968 58.000 0.247 0.000 1.217 132 F CB 0.797 39.876 39.000 0.132 0.000 1.795 132 F HN 0.501 nan 8.300 nan 0.000 0.622 133 E N 0.608 121.087 120.200 0.466 0.000 2.412 133 E HA 0.397 4.747 4.350 0.000 0.000 0.279 133 E C -1.483 175.324 176.600 0.344 0.000 0.984 133 E CA -1.211 55.474 56.400 0.474 0.000 0.788 133 E CB 1.819 31.669 29.700 0.250 0.000 1.277 133 E HN 0.147 nan 8.360 nan 0.000 0.455 134 S N 1.154 117.056 115.700 0.335 0.000 2.416 134 S HA 0.156 4.626 4.470 0.000 0.000 0.287 134 S C -0.950 173.665 174.600 0.025 0.000 1.139 134 S CA -0.461 57.794 58.200 0.093 0.000 1.058 134 S CB 0.133 63.502 63.200 0.281 0.000 0.967 134 S HN 0.490 nan 8.310 nan 0.000 0.495 135 D N 4.082 124.444 120.400 -0.063 0.000 2.414 135 D HA 0.273 4.913 4.640 0.000 0.000 0.232 135 D C 0.273 176.546 176.300 -0.045 0.000 1.070 135 D CA -0.566 53.431 54.000 -0.005 0.000 0.839 135 D CB 0.515 41.309 40.800 -0.010 0.000 1.079 135 D HN 0.591 nan 8.370 nan 0.000 0.521 136 Y N 3.408 123.702 120.300 -0.010 0.000 2.293 136 Y HA 0.000 4.550 4.550 0.000 0.000 0.291 136 Y C 1.997 177.889 175.900 -0.013 0.000 1.137 136 Y CA 1.300 59.395 58.100 -0.008 0.000 1.202 136 Y CB -0.032 38.426 38.460 -0.004 0.000 0.990 136 Y HN 0.668 nan 8.280 nan 0.000 0.537 137 A N 0.088 122.983 122.820 0.124 0.000 2.687 137 A HA -0.107 4.213 4.320 0.000 0.000 0.299 137 A C 1.672 179.294 177.584 0.063 0.000 1.497 137 A CA 1.103 53.177 52.037 0.062 0.000 0.751 137 A CB -1.937 17.074 19.000 0.019 0.000 1.048 137 A HN 1.303 nan 8.150 nan 0.000 0.464 138 G N -1.849 107.000 108.800 0.081 0.000 3.444 138 G HA2 -0.386 3.574 3.960 0.000 0.000 0.222 138 G HA3 -0.386 3.574 3.960 0.000 0.000 0.222 138 G C 0.638 175.584 174.900 0.076 0.000 1.358 138 G CA 1.315 46.449 45.100 0.057 0.000 0.880 138 G HN 1.419 nan 8.290 nan 0.000 0.555 139 Q N -0.100 119.746 119.800 0.078 0.000 3.055 139 Q HA 0.424 4.764 4.340 0.000 0.000 0.190 139 Q C 1.832 177.923 176.000 0.152 0.000 1.173 139 Q CA 0.732 56.583 55.803 0.080 0.000 1.266 139 Q CB 0.122 28.887 28.738 0.045 0.000 1.338 139 Q HN 0.426 nan 8.270 nan 0.000 0.707 140 S N -1.420 114.354 115.700 0.123 0.000 2.566 140 S HA 0.201 4.671 4.470 0.000 0.000 0.234 140 S C 0.319 175.034 174.600 0.192 0.000 1.075 140 S CA -0.203 58.094 58.200 0.161 0.000 0.926 140 S CB 0.390 63.640 63.200 0.084 0.000 0.811 140 S HN 0.322 nan 8.310 nan 0.000 0.518 141 L N 3.356 124.609 121.223 0.048 0.000 2.325 141 L HA 0.523 4.863 4.340 0.000 0.000 0.279 141 L C -2.321 174.394 176.870 -0.258 0.000 1.054 141 L CA -2.265 52.530 54.840 -0.074 0.000 0.804 141 L CB 1.335 43.357 42.059 -0.062 0.000 1.200 141 L HN 0.195 nan 8.230 nan 0.000 0.436 142 P HA 0.296 nan 4.420 nan 0.000 0.282 142 P C -1.336 175.765 177.300 -0.332 0.000 1.259 142 P CA -0.560 62.167 63.100 -0.622 0.000 0.826 142 P CB 1.599 32.753 31.700 -0.911 0.000 1.064 143 A N 1.745 124.404 122.820 -0.267 0.000 2.288 143 A HA 0.627 4.947 4.320 0.000 0.000 0.320 143 A C 0.233 177.618 177.584 -0.332 0.000 1.217 143 A CA -0.791 51.099 52.037 -0.245 0.000 0.840 143 A CB 0.341 19.236 19.000 -0.175 0.000 1.179 143 A HN 0.584 nan 8.150 nan 0.000 0.504 144 A N 2.736 125.264 122.820 -0.486 0.000 2.491 144 A HA 0.541 4.861 4.320 0.000 0.000 0.261 144 A C 0.351 177.566 177.584 -0.615 0.000 1.101 144 A CA 0.380 51.862 52.037 -0.924 0.000 0.772 144 A CB -0.405 17.816 19.000 -1.297 0.000 1.043 144 A HN 0.792 nan 8.150 nan 0.000 0.501 145 T N 3.822 118.093 114.554 -0.471 0.000 2.890 145 T HA 0.544 4.894 4.350 0.000 0.000 0.295 145 T C -0.417 174.201 174.700 -0.138 0.000 0.993 145 T CA -0.001 61.971 62.100 -0.213 0.000 0.979 145 T CB 0.520 69.324 68.868 -0.108 0.000 0.967 145 T HN 0.475 nan 8.240 nan 0.000 0.441 146 I N 2.549 123.040 120.570 -0.132 0.000 2.474 146 I HA 0.539 4.709 4.170 0.000 0.000 0.294 146 I C -0.022 176.106 176.117 0.019 0.000 1.005 146 I CA -0.732 60.523 61.300 -0.075 0.000 1.113 146 I CB 2.093 40.015 38.000 -0.131 0.000 1.289 146 I HN 0.546 nan 8.210 nan 0.000 0.436 147 E N 7.338 127.586 120.200 0.079 0.000 2.274 147 E HA 0.595 4.945 4.350 0.000 0.000 0.269 147 E C -1.957 174.705 176.600 0.104 0.000 0.891 147 E CA -0.667 55.781 56.400 0.079 0.000 0.784 147 E CB 1.922 31.654 29.700 0.054 0.000 1.225 147 E HN 0.526 nan 8.360 nan 0.000 0.412 148 L N 1.632 122.923 121.223 0.114 0.000 2.415 148 L HA 0.646 4.986 4.340 0.000 0.000 0.256 148 L C -1.005 175.931 176.870 0.110 0.000 1.010 148 L CA -0.888 54.019 54.840 0.112 0.000 0.826 148 L CB 1.668 43.795 42.059 0.114 0.000 1.405 148 L HN 0.394 nan 8.230 nan 0.000 0.410 149 N N 0.788 119.537 118.700 0.081 0.000 2.342 149 N HA 0.769 5.509 4.740 0.000 0.000 0.293 149 N C -1.560 173.997 175.510 0.080 0.000 1.026 149 N CA -0.238 52.847 53.050 0.058 0.000 0.857 149 N CB 2.231 40.736 38.487 0.030 0.000 1.256 149 N HN 1.079 nan 8.380 nan 0.000 0.484 150 A N 3.312 126.179 122.820 0.078 0.000 2.318 150 A HA 0.483 4.804 4.320 0.000 0.000 0.317 150 A C -0.563 177.139 177.584 0.197 0.000 1.159 150 A CA -0.640 51.475 52.037 0.129 0.000 0.799 150 A CB 0.837 19.927 19.000 0.150 0.000 1.194 150 A HN 0.682 nan 8.150 nan 0.000 0.479 151 K N 0.992 121.527 120.400 0.226 0.000 2.138 151 K HA 0.571 4.891 4.320 0.000 0.000 0.263 151 K C -1.218 175.558 176.600 0.293 0.000 0.965 151 K CA -0.472 55.973 56.287 0.263 0.000 0.868 151 K CB 1.942 34.536 32.500 0.157 0.000 1.083 151 K HN 0.521 nan 8.250 nan 0.000 0.443 152 L N 4.618 126.006 121.223 0.276 0.000 2.294 152 L HA 0.411 4.751 4.340 0.000 0.000 0.283 152 L C -1.618 175.314 176.870 0.103 0.000 1.015 152 L CA -0.331 54.576 54.840 0.111 0.000 0.831 152 L CB 0.619 42.603 42.059 -0.125 0.000 1.217 152 L HN 0.503 nan 8.230 nan 0.000 0.420 153 L N 4.241 125.536 121.223 0.119 0.000 2.331 153 L HA 0.456 4.796 4.340 0.000 0.000 0.275 153 L C -0.109 176.851 176.870 0.149 0.000 1.022 153 L CA -0.667 54.242 54.840 0.116 0.000 0.812 153 L CB 1.314 43.414 42.059 0.068 0.000 1.257 153 L HN 0.507 nan 8.230 nan 0.000 0.435 154 H N 1.520 120.590 119.070 0.000 0.000 2.782 154 H HA 0.126 4.682 4.556 0.000 0.000 0.285 154 H C 0.499 175.722 175.328 -0.174 0.000 1.093 154 H CA -0.096 55.830 56.048 -0.203 0.000 1.410 154 H CB 1.496 31.140 29.762 -0.198 0.000 1.439 154 H HN 0.790 nan 8.280 nan 0.000 0.469 155 S N 2.405 117.825 115.700 -0.467 0.000 2.489 155 S HA -0.105 4.365 4.470 0.000 0.000 0.228 155 S C 2.102 176.582 174.600 -0.200 0.000 0.995 155 S CA 0.452 58.501 58.200 -0.252 0.000 0.934 155 S CB 0.146 63.216 63.200 -0.217 0.000 0.771 155 S HN 0.466 nan 8.310 nan 0.000 0.522 156 S N 2.596 118.129 115.700 -0.279 0.000 2.378 156 S HA -0.155 4.315 4.470 0.000 0.000 0.221 156 S C 1.616 176.230 174.600 0.023 0.000 1.037 156 S CA 1.751 59.911 58.200 -0.067 0.000 1.069 156 S CB -0.618 62.634 63.200 0.087 0.000 1.006 156 S HN 0.578 nan 8.310 nan 0.000 0.423 157 D N 0.667 121.144 120.400 0.128 0.000 2.219 157 D HA -0.051 4.589 4.640 0.000 0.000 0.205 157 D C 0.370 176.693 176.300 0.038 0.000 0.970 157 D CA 0.527 54.569 54.000 0.071 0.000 0.851 157 D CB -0.297 40.542 40.800 0.065 0.000 0.943 157 D HN 0.509 nan 8.370 nan 0.000 0.488 158 Q N -0.290 119.530 119.800 0.033 0.000 2.463 158 Q HA -0.229 4.111 4.340 0.000 0.000 0.299 158 Q C 0.065 176.087 176.000 0.037 0.000 1.353 158 Q CA 0.358 56.174 55.803 0.022 0.000 0.828 158 Q CB -1.583 27.162 28.738 0.010 0.000 1.157 158 Q HN 0.294 nan 8.270 nan 0.000 0.436 159 R N 0.404 120.940 120.500 0.060 0.000 2.368 159 R HA 0.477 4.817 4.340 0.000 0.000 0.302 159 R C -0.515 175.823 176.300 0.062 0.000 1.002 159 R CA -0.516 55.612 56.100 0.046 0.000 0.929 159 R CB 1.177 31.486 30.300 0.016 0.000 1.073 159 R HN 0.047 nan 8.270 nan 0.000 0.464 160 V N 6.249 126.193 119.914 0.049 0.000 2.389 160 V HA 0.045 4.165 4.120 0.000 0.000 0.264 160 V C 1.191 177.317 176.094 0.053 0.000 1.049 160 V CA -0.235 62.103 62.300 0.063 0.000 0.932 160 V CB 1.160 33.020 31.823 0.062 0.000 1.011 160 V HN 0.757 nan 8.190 nan 0.000 0.475 161 V N 4.004 123.952 119.914 0.057 0.000 2.302 161 V HA 0.246 4.367 4.120 0.000 0.000 0.243 161 V C 0.982 177.092 176.094 0.027 0.000 1.036 161 V CA 1.781 64.090 62.300 0.015 0.000 1.020 161 V CB -0.260 31.543 31.823 -0.034 0.000 0.657 161 V HN 0.953 nan 8.190 nan 0.000 0.453 162 A N -1.676 121.192 122.820 0.081 0.000 2.557 162 A HA 0.785 5.105 4.320 0.000 0.000 0.292 162 A C -0.864 176.969 177.584 0.415 0.000 1.139 162 A CA -0.262 51.908 52.037 0.220 0.000 0.665 162 A CB 1.828 20.967 19.000 0.233 0.000 1.285 162 A HN 0.026 nan 8.150 nan 0.000 0.433 163 S N -0.685 115.289 115.700 0.456 0.000 2.626 163 S HA 0.654 5.124 4.470 0.000 0.000 0.275 163 S C -1.018 173.605 174.600 0.039 0.000 1.175 163 S CA -0.444 57.895 58.200 0.231 0.000 0.982 163 S CB 1.099 64.373 63.200 0.124 0.000 1.093 163 S HN 0.868 nan 8.310 nan 0.000 0.472 164 R N 2.099 122.441 120.500 -0.263 0.000 2.584 164 R HA 0.526 4.866 4.340 0.000 0.000 0.276 164 R C -1.343 174.664 176.300 -0.488 0.000 1.046 164 R CA -0.381 55.383 56.100 -0.562 0.000 0.906 164 R CB 1.569 31.175 30.300 -1.157 0.000 1.215 164 R HN 0.536 nan 8.270 nan 0.000 0.449 165 T N 4.386 118.674 114.554 -0.443 0.000 2.806 165 T HA 0.422 4.772 4.350 0.000 0.000 0.290 165 T C -0.854 173.544 174.700 -0.503 0.000 0.966 165 T CA 0.178 62.103 62.100 -0.291 0.000 1.060 165 T CB 0.209 68.975 68.868 -0.171 0.000 0.927 165 T HN 0.246 nan 8.240 nan 0.000 0.485 166 F N 1.570 121.432 119.950 -0.147 0.000 2.508 166 F HA 0.545 5.072 4.527 0.000 0.000 0.325 166 F C 0.720 176.476 175.800 -0.073 0.000 1.090 166 F CA -0.791 57.136 58.000 -0.121 0.000 0.945 166 F CB 2.149 41.075 39.000 -0.123 0.000 1.156 166 F HN 0.374 nan 8.300 nan 0.000 0.463 167 T N 2.275 116.885 114.554 0.094 0.000 2.921 167 T HA 0.657 5.007 4.350 0.000 0.000 0.297 167 T C -1.168 173.552 174.700 0.033 0.000 1.013 167 T CA -0.713 61.412 62.100 0.042 0.000 0.990 167 T CB 1.762 70.628 68.868 -0.004 0.000 1.023 167 T HN 0.289 nan 8.240 nan 0.000 0.447 168 V N 1.920 121.836 119.914 0.003 0.000 2.623 168 V HA 0.836 4.956 4.120 0.000 0.000 0.304 168 V C -0.563 175.486 176.094 -0.076 0.000 1.054 168 V CA -0.870 61.414 62.300 -0.026 0.000 0.882 168 V CB 1.811 33.619 31.823 -0.025 0.000 1.002 168 V HN 1.145 nan 8.190 nan 0.000 0.424 169 A N 5.626 128.397 122.820 -0.081 0.000 2.319 169 A HA 0.903 5.223 4.320 0.000 0.000 0.310 169 A C -0.541 176.966 177.584 -0.128 0.000 1.152 169 A CA -0.742 51.223 52.037 -0.119 0.000 0.783 169 A CB 1.098 20.042 19.000 -0.094 0.000 1.184 169 A HN 0.625 nan 8.150 nan 0.000 0.474 170 R N 3.383 123.774 120.500 -0.183 0.000 2.388 170 R HA 0.427 4.767 4.340 0.000 0.000 0.314 170 R C -3.084 173.108 176.300 -0.179 0.000 0.959 170 R CA -2.072 53.933 56.100 -0.159 0.000 0.851 170 R CB 1.994 32.207 30.300 -0.145 0.000 1.168 170 R HN 0.538 nan 8.270 nan 0.000 0.472 171 P HA 0.037 nan 4.420 nan 0.000 0.276 171 P C -0.103 177.116 177.300 -0.136 0.000 1.230 171 P CA -0.115 62.904 63.100 -0.136 0.000 0.776 171 P CB 1.097 32.740 31.700 -0.095 0.000 0.888 172 S N 1.354 116.960 115.700 -0.157 0.000 2.586 172 S HA 0.190 4.660 4.470 0.000 0.000 0.274 172 S C 1.434 175.975 174.600 -0.099 0.000 1.281 172 S CA -0.169 57.948 58.200 -0.139 0.000 1.035 172 S CB 0.184 63.283 63.200 -0.169 0.000 0.962 172 S HN 0.495 nan 8.310 nan 0.000 0.512 173 S N 2.441 118.096 115.700 -0.076 0.000 2.558 173 S HA 0.230 4.700 4.470 0.000 0.000 0.217 173 S C 0.557 175.132 174.600 -0.041 0.000 0.975 173 S CA 0.371 58.541 58.200 -0.051 0.000 0.912 173 S CB -0.433 62.743 63.200 -0.040 0.000 0.776 173 S HN 0.977 nan 8.310 nan 0.000 0.526 174 S N -1.224 114.446 115.700 -0.050 0.000 2.703 174 S HA 0.424 4.894 4.470 0.000 0.000 0.273 174 S C 0.385 174.964 174.600 -0.036 0.000 1.178 174 S CA 0.062 58.244 58.200 -0.030 0.000 0.838 174 S CB 0.595 63.785 63.200 -0.017 0.000 1.178 174 S HN -0.054 nan 8.310 nan 0.000 0.494 175 T N 1.092 115.650 114.554 0.007 0.000 3.023 175 T HA 0.166 4.516 4.350 0.000 0.000 0.266 175 T C -0.166 174.546 174.700 0.021 0.000 1.093 175 T CA 0.863 62.995 62.100 0.053 0.000 1.129 175 T CB -0.789 68.156 68.868 0.129 0.000 0.899 175 T HN 0.576 nan 8.240 nan 0.000 0.491 176 D N 1.204 121.590 120.400 -0.022 0.000 2.382 176 D HA 0.069 4.710 4.640 0.000 0.000 0.240 176 D C 1.655 177.846 176.300 -0.181 0.000 1.146 176 D CA 0.267 54.230 54.000 -0.062 0.000 0.897 176 D CB 1.185 41.964 40.800 -0.036 0.000 1.197 176 D HN 0.286 nan 8.370 nan 0.000 0.432 177 T N -1.111 113.282 114.554 -0.268 0.000 2.777 177 T HA -0.130 4.220 4.350 0.000 0.000 0.266 177 T C 1.868 176.221 174.700 -0.577 0.000 1.040 177 T CA 1.124 62.906 62.100 -0.530 0.000 1.141 177 T CB -0.326 68.196 68.868 -0.577 0.000 0.868 177 T HN 0.372 nan 8.240 nan 0.000 0.444 178 A N 2.099 124.726 122.820 -0.322 0.000 1.958 178 A HA 0.096 4.417 4.320 0.000 0.000 0.221 178 A C 2.815 180.279 177.584 -0.199 0.000 1.178 178 A CA 2.416 54.317 52.037 -0.227 0.000 0.642 178 A CB -1.465 17.579 19.000 0.073 0.000 0.816 178 A HN 0.877 nan 8.150 nan 0.000 0.453 179 A N -0.963 121.763 122.820 -0.156 0.000 1.929 179 A HA 0.109 4.429 4.320 0.000 0.000 0.216 179 A C 2.208 179.711 177.584 -0.135 0.000 1.176 179 A CA 1.524 53.494 52.037 -0.113 0.000 0.628 179 A CB -0.742 18.208 19.000 -0.085 0.000 0.816 179 A HN 0.390 nan 8.150 nan 0.000 0.444 180 V N -0.048 119.751 119.914 -0.192 0.000 2.358 180 V HA -0.233 3.887 4.120 0.000 0.000 0.246 180 V C 3.047 179.144 176.094 0.005 0.000 1.047 180 V CA 1.887 64.103 62.300 -0.139 0.000 1.035 180 V CB -1.185 30.540 31.823 -0.163 0.000 0.658 180 V HN 0.593 nan 8.190 nan 0.000 0.452 181 A N 0.037 122.768 122.820 -0.148 0.000 1.902 181 A HA -0.108 4.213 4.320 0.000 0.000 0.217 181 A C 2.437 180.109 177.584 0.147 0.000 1.181 181 A CA 2.016 54.067 52.037 0.023 0.000 0.623 181 A CB -0.778 17.913 19.000 -0.514 0.000 0.818 181 A HN 0.567 nan 8.150 nan 0.000 0.443 182 A N -0.048 122.784 122.820 0.021 0.000 1.908 182 A HA 0.108 4.428 4.320 0.000 0.000 0.218 182 A C 2.496 180.100 177.584 0.033 0.000 1.181 182 A CA 2.191 54.253 52.037 0.042 0.000 0.627 182 A CB -1.010 17.993 19.000 0.004 0.000 0.818 182 A HN 1.090 nan 8.150 nan 0.000 0.445 183 A N -1.430 121.378 122.820 -0.020 0.000 1.933 183 A HA -0.000 4.320 4.320 0.000 0.000 0.218 183 A C 1.937 179.464 177.584 -0.095 0.000 1.175 183 A CA 1.495 53.472 52.037 -0.100 0.000 0.628 183 A CB -0.696 18.181 19.000 -0.204 0.000 0.814 183 A HN 0.450 nan 8.150 nan 0.000 0.444 184 F N -0.034 119.919 119.950 0.004 0.000 2.134 184 F HA -0.103 4.424 4.527 0.000 0.000 0.299 184 F C 2.300 178.085 175.800 -0.025 0.000 1.097 184 F CA 1.632 59.633 58.000 0.001 0.000 1.264 184 F CB -0.398 38.718 39.000 0.194 0.000 1.001 184 F HN 0.373 nan 8.300 nan 0.000 0.479 185 E N 0.008 120.335 120.200 0.210 0.000 2.049 185 E HA -0.315 4.036 4.350 0.000 0.000 0.198 185 E C 2.182 178.813 176.600 0.052 0.000 1.007 185 E CA 1.901 58.366 56.400 0.109 0.000 0.809 185 E CB -0.119 29.637 29.700 0.094 0.000 0.749 185 E HN 0.503 nan 8.360 nan 0.000 0.450 186 Q N -0.159 119.655 119.800 0.022 0.000 2.014 186 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 186 Q C 2.266 178.252 176.000 -0.024 0.000 0.993 186 Q CA 1.735 57.532 55.803 -0.010 0.000 0.850 186 Q CB -0.325 28.393 28.738 -0.033 0.000 0.916 186 Q HN 0.349 nan 8.270 nan 0.000 0.417 187 A N 0.959 123.746 122.820 -0.054 0.000 1.892 187 A HA -0.211 4.109 4.320 0.000 0.000 0.218 187 A C 2.121 179.684 177.584 -0.035 0.000 1.188 187 A CA 1.341 53.334 52.037 -0.074 0.000 0.631 187 A CB -0.902 18.000 19.000 -0.164 0.000 0.822 187 A HN 0.339 nan 8.150 nan 0.000 0.447 188 L N -0.766 120.458 121.223 0.002 0.000 1.990 188 L HA -0.228 4.112 4.340 0.000 0.000 0.213 188 L C 2.900 179.770 176.870 -0.000 0.000 1.072 188 L CA 2.115 56.966 54.840 0.018 0.000 0.755 188 L CB -0.848 41.239 42.059 0.046 0.000 0.889 188 L HN 0.432 nan 8.230 nan 0.000 0.432 189 T N -1.316 113.240 114.554 0.003 0.000 2.652 189 T HA -0.321 4.029 4.350 0.000 0.000 0.267 189 T C 1.740 176.438 174.700 -0.002 0.000 1.039 189 T CA 1.680 63.781 62.100 0.001 0.000 1.153 189 T CB -0.235 68.638 68.868 0.007 0.000 0.863 189 T HN 0.347 nan 8.240 nan 0.000 0.428 190 Q N 0.046 119.843 119.800 -0.005 0.000 2.002 190 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 190 Q C 2.461 178.456 176.000 -0.008 0.000 0.988 190 Q CA 1.579 57.384 55.803 0.003 0.000 0.843 190 Q CB -0.478 28.260 28.738 -0.000 0.000 0.908 190 Q HN 0.321 nan 8.270 nan 0.000 0.420 191 V N 0.272 120.169 119.914 -0.029 0.000 2.469 191 V HA -0.262 3.858 4.120 0.000 0.000 0.251 191 V C 1.975 177.971 176.094 -0.164 0.000 1.064 191 V CA 2.349 64.602 62.300 -0.078 0.000 1.066 191 V CB -0.479 31.311 31.823 -0.055 0.000 0.667 191 V HN 0.578 nan 8.190 nan 0.000 0.461 192 T N -0.798 113.690 114.554 -0.110 0.000 2.737 192 T HA -0.166 4.184 4.350 0.000 0.000 0.265 192 T C 1.833 176.436 174.700 -0.161 0.000 1.038 192 T CA 1.956 63.969 62.100 -0.146 0.000 1.144 192 T CB -0.455 68.355 68.868 -0.096 0.000 0.866 192 T HN 0.580 nan 8.240 nan 0.000 0.434 193 T N 2.302 116.828 114.554 -0.046 0.000 2.597 193 T HA -0.173 4.178 4.350 0.000 0.000 0.267 193 T C 1.934 176.675 174.700 0.069 0.000 1.053 193 T CA 1.619 63.774 62.100 0.092 0.000 1.165 193 T CB -0.420 68.534 68.868 0.143 0.000 0.863 193 T HN 0.534 nan 8.240 nan 0.000 0.427 194 E N 0.525 120.737 120.200 0.018 0.000 2.085 194 E HA -0.087 4.263 4.350 0.000 0.000 0.194 194 E C 2.308 178.817 176.600 -0.151 0.000 0.994 194 E CA 0.906 57.331 56.400 0.042 0.000 0.801 194 E CB -0.316 29.455 29.700 0.118 0.000 0.743 194 E HN 0.396 nan 8.360 nan 0.000 0.453 195 L N 0.407 121.365 121.223 -0.442 0.000 2.046 195 L HA -0.191 4.150 4.340 0.000 0.000 0.208 195 L C 2.419 179.159 176.870 -0.217 0.000 1.077 195 L CA 0.774 55.359 54.840 -0.425 0.000 0.747 195 L CB -0.246 41.560 42.059 -0.421 0.000 0.896 195 L HN 0.083 nan 8.230 nan 0.000 0.432 196 V N -0.280 119.348 119.914 -0.477 0.000 2.379 196 V HA -0.160 3.960 4.120 0.000 0.000 0.245 196 V C 2.612 178.149 176.094 -0.929 0.000 1.044 196 V CA 1.837 63.606 62.300 -0.885 0.000 1.036 196 V CB -1.196 29.926 31.823 -1.168 0.000 0.664 196 V HN 0.555 nan 8.190 nan 0.000 0.453 197 G N -1.272 106.899 108.800 -1.049 0.000 2.440 197 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 197 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 197 G C 1.403 176.190 174.900 -0.189 0.000 1.154 197 G CA 0.897 45.468 45.100 -0.880 0.000 0.767 197 G HN 0.644 nan 8.290 nan 0.000 0.552 198 W N 1.579 122.800 121.300 -0.132 0.000 2.418 198 W HA -0.009 4.651 4.660 0.000 0.000 0.292 198 W C 2.680 179.211 176.519 0.021 0.000 1.213 198 W CA 1.900 59.266 57.345 0.036 0.000 1.283 198 W CB -0.240 29.363 29.460 0.239 0.000 1.119 198 W HN 0.111 nan 8.180 nan 0.000 0.542 199 T N 1.745 116.350 114.554 0.084 0.000 2.643 199 T HA -0.250 4.100 4.350 0.000 0.000 0.264 199 T C 1.887 176.570 174.700 -0.028 0.000 1.045 199 T CA 2.200 64.288 62.100 -0.021 0.000 1.155 199 T CB -0.790 68.294 68.868 0.360 0.000 0.863 199 T HN 0.110 nan 8.240 nan 0.000 0.420 200 L N 0.139 121.394 121.223 0.053 0.000 2.013 200 L HA -0.104 4.236 4.340 0.000 0.000 0.212 200 L C 2.494 179.400 176.870 0.060 0.000 1.073 200 L CA 1.381 56.273 54.840 0.087 0.000 0.753 200 L CB -0.603 41.406 42.059 -0.083 0.000 0.890 200 L HN 0.257 nan 8.230 nan 0.000 0.432 201 I N -0.988 119.545 120.570 -0.062 0.000 2.233 201 I HA -0.233 3.937 4.170 0.000 0.000 0.243 201 I C 2.493 178.526 176.117 -0.140 0.000 1.093 201 I CA 1.417 62.693 61.300 -0.039 0.000 1.380 201 I CB -0.368 37.635 38.000 0.005 0.000 1.067 201 I HN 0.218 nan 8.210 nan 0.000 0.413 202 T N 0.248 114.594 114.554 -0.346 0.000 2.821 202 T HA -0.098 4.252 4.350 0.000 0.000 0.267 202 T C 1.869 176.287 174.700 -0.470 0.000 1.046 202 T CA 1.420 63.227 62.100 -0.489 0.000 1.139 202 T CB -0.626 67.648 68.868 -0.990 0.000 0.871 202 T HN 0.566 nan 8.240 nan 0.000 0.454 203 G N 0.740 109.221 108.800 -0.533 0.000 2.404 203 G HA2 -0.222 3.738 3.960 0.000 0.000 0.215 203 G HA3 -0.222 3.738 3.960 0.000 0.000 0.215 203 G C 1.571 176.116 174.900 -0.591 0.000 1.174 203 G CA 0.828 45.340 45.100 -0.979 0.000 0.780 203 G HN 0.337 nan 8.290 nan 0.000 0.537 204 Q N 0.515 120.323 119.800 0.015 0.000 2.014 204 Q HA -0.147 4.193 4.340 0.000 0.000 0.207 204 Q C 2.678 178.689 176.000 0.019 0.000 0.993 204 Q CA 2.092 58.004 55.803 0.181 0.000 0.850 204 Q CB -0.685 28.175 28.738 0.203 0.000 0.916 204 Q HN 0.618 nan 8.270 nan 0.000 0.417 205 Q N -0.356 119.421 119.800 -0.038 0.000 2.217 205 Q HA -0.234 4.106 4.340 0.000 0.000 0.209 205 Q C 1.622 177.583 176.000 -0.065 0.000 0.988 205 Q CA 1.712 57.488 55.803 -0.045 0.000 0.878 205 Q CB -0.183 28.520 28.738 -0.060 0.000 0.909 205 Q HN 0.492 nan 8.270 nan 0.000 0.424 206 D N -0.912 119.412 120.400 -0.127 0.000 2.137 206 D HA -0.081 4.559 4.640 0.000 0.000 0.202 206 D C 1.861 178.146 176.300 -0.025 0.000 0.970 206 D CA 0.985 54.931 54.000 -0.089 0.000 0.837 206 D CB -0.054 40.682 40.800 -0.106 0.000 0.981 206 D HN -0.005 nan 8.370 nan 0.000 0.475 207 S N -0.699 114.990 115.700 -0.019 0.000 2.440 207 S HA -0.165 4.305 4.470 0.000 0.000 0.238 207 S C 1.463 176.095 174.600 0.054 0.000 1.010 207 S CA 1.001 59.232 58.200 0.053 0.000 0.972 207 S CB -0.222 63.056 63.200 0.130 0.000 0.774 207 S HN 0.322 nan 8.310 nan 0.000 0.501 208 Q N 0.764 120.585 119.800 0.034 0.000 2.280 208 Q HA 0.123 4.463 4.340 0.000 0.000 0.202 208 Q C 0.532 176.536 176.000 0.006 0.000 0.903 208 Q CA 0.218 56.038 55.803 0.029 0.000 0.948 208 Q CB 0.539 29.297 28.738 0.033 0.000 1.058 208 Q HN 0.643 nan 8.270 nan 0.000 0.493 209 T N 0.000 114.548 114.554 -0.011 0.000 3.816 209 T HA 0.000 4.350 4.350 0.000 0.000 0.228 209 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 209 T CB 0.000 68.849 68.868 -0.032 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658