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_D 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 0.000 174.476 174.700 -0.374 0.000 1.109 33 T CA 0.000 61.936 62.100 -0.273 0.000 1.349 33 T CB 0.000 68.678 68.868 -0.316 0.000 0.612 34 I N 3.869 124.219 120.570 -0.367 0.000 2.354 34 I HA 0.383 4.553 4.170 0.000 0.000 0.286 34 I C -0.580 175.359 176.117 -0.297 0.000 1.007 34 I CA -1.004 60.148 61.300 -0.246 0.000 1.167 34 I CB 0.607 38.554 38.000 -0.087 0.000 1.320 34 I HN 0.605 nan 8.210 nan 0.000 0.458 35 Y N 4.187 124.517 120.300 0.050 0.000 2.316 35 Y HA 0.546 5.096 4.550 0.000 0.000 0.331 35 Y C 0.736 176.792 175.900 0.259 0.000 1.083 35 Y CA -0.753 57.430 58.100 0.138 0.000 1.206 35 Y CB 1.325 39.852 38.460 0.113 0.000 1.195 35 Y HN 0.649 nan 8.280 nan 0.000 0.497 36 A N 5.400 128.417 122.820 0.328 0.000 2.763 36 A HA 0.566 4.886 4.320 0.000 0.000 0.325 36 A C -2.618 175.075 177.584 0.182 0.000 1.209 36 A CA -1.607 50.563 52.037 0.222 0.000 0.764 36 A CB -0.308 18.768 19.000 0.128 0.000 1.120 36 A HN 0.523 nan 8.150 nan 0.000 0.463 37 P HA 0.265 nan 4.420 nan 0.000 0.269 37 P C -0.129 177.210 177.300 0.065 0.000 1.217 37 P CA 0.487 63.659 63.100 0.119 0.000 0.783 37 P CB 0.579 32.327 31.700 0.080 0.000 0.898 38 T N 1.346 115.932 114.554 0.054 0.000 2.864 38 T HA 0.339 4.689 4.350 0.000 0.000 0.310 38 T C -0.468 174.246 174.700 0.024 0.000 1.040 38 T CA -0.410 61.710 62.100 0.034 0.000 0.977 38 T CB 0.486 69.375 68.868 0.036 0.000 0.976 38 T HN 0.001 nan 8.240 nan 0.000 0.459 39 V N 5.802 125.723 119.914 0.012 0.000 2.350 39 V HA 0.507 4.627 4.120 0.000 0.000 0.276 39 V C 0.110 176.206 176.094 0.004 0.000 1.028 39 V CA -0.724 61.579 62.300 0.005 0.000 0.860 39 V CB 0.831 32.650 31.823 -0.007 0.000 0.990 39 V HN 0.642 nan 8.190 nan 0.000 0.453 40 R N 4.098 124.601 120.500 0.006 0.000 2.435 40 R HA 0.471 4.811 4.340 0.000 0.000 0.308 40 R C -1.237 175.068 176.300 0.009 0.000 0.975 40 R CA -0.596 55.508 56.100 0.007 0.000 0.867 40 R CB 1.943 32.248 30.300 0.008 0.000 1.171 40 R HN 0.451 nan 8.270 nan 0.000 0.470 41 V N 3.490 123.413 119.914 0.014 0.000 2.408 41 V HA 0.134 4.254 4.120 0.000 0.000 0.267 41 V C 0.464 176.578 176.094 0.032 0.000 1.047 41 V CA -0.206 62.114 62.300 0.034 0.000 0.937 41 V CB 1.386 33.240 31.823 0.052 0.000 0.999 41 V HN 0.649 nan 8.190 nan 0.000 0.472 42 T N 7.881 122.436 114.554 0.003 0.000 2.779 42 T HA 0.263 4.613 4.350 0.000 0.000 0.296 42 T C -2.190 172.441 174.700 -0.115 0.000 0.938 42 T CA -0.838 61.234 62.100 -0.046 0.000 1.119 42 T CB 0.606 69.428 68.868 -0.076 0.000 0.891 42 T HN 0.465 nan 8.240 nan 0.000 0.526 43 P HA 0.105 nan 4.420 nan 0.000 0.266 43 P C -0.084 176.804 177.300 -0.686 0.000 1.195 43 P CA -0.417 62.501 63.100 -0.303 0.000 0.768 43 P CB 0.415 32.063 31.700 -0.086 0.000 0.838 44 N N 3.403 121.168 118.700 -1.558 0.000 2.419 44 N HA 0.158 4.898 4.740 0.000 0.000 0.264 44 N C -1.834 173.257 175.510 -0.698 0.000 1.031 44 N CA -2.275 50.050 53.050 -1.207 0.000 0.951 44 N CB 0.746 38.233 38.487 -1.666 0.000 1.101 44 N HN 0.115 nan 8.380 nan 0.000 0.488 45 P HA -0.041 nan 4.420 nan 0.000 0.223 45 P C 0.478 177.713 177.300 -0.109 0.000 1.144 45 P CA 0.824 63.821 63.100 -0.171 0.000 0.783 45 P CB 0.256 31.882 31.700 -0.122 0.000 0.771 46 A N -2.384 120.344 122.820 -0.153 0.000 2.208 46 A HA -0.028 4.292 4.320 0.000 0.000 0.209 46 A C 0.440 178.100 177.584 0.126 0.000 1.161 46 A CA -0.007 52.017 52.037 -0.022 0.000 0.782 46 A CB -0.809 18.180 19.000 -0.017 0.000 0.816 46 A HN 0.107 nan 8.150 nan 0.000 0.477 47 W N 1.333 122.649 121.300 0.027 0.000 2.216 47 W HA 0.324 4.984 4.660 0.000 0.000 0.326 47 W C -2.438 174.096 176.519 0.026 0.000 1.319 47 W CA -2.846 54.521 57.345 0.036 0.000 1.213 47 W CB -0.276 29.209 29.460 0.041 0.000 1.171 47 W HN 0.104 nan 8.180 nan 0.000 0.557 48 P HA -0.036 nan 4.420 nan 0.000 0.271 48 P C -0.416 176.939 177.300 0.091 0.000 1.220 48 P CA -0.019 63.162 63.100 0.135 0.000 0.768 48 P CB 0.729 32.501 31.700 0.119 0.000 0.848 49 Q N 2.420 122.251 119.800 0.052 0.000 2.289 49 Q HA 0.299 4.639 4.340 0.000 0.000 0.273 49 Q C -0.196 175.755 176.000 -0.082 0.000 1.029 49 Q CA -0.215 55.582 55.803 -0.011 0.000 0.896 49 Q CB 0.400 29.137 28.738 -0.003 0.000 1.182 49 Q HN 0.423 nan 8.270 nan 0.000 0.385 50 V N 0.779 120.560 119.914 -0.222 0.000 3.001 50 V HA 0.675 4.795 4.120 0.000 0.000 0.314 50 V C 0.030 175.849 176.094 -0.459 0.000 1.099 50 V CA 0.112 62.161 62.300 -0.418 0.000 0.989 50 V CB 1.991 33.250 31.823 -0.939 0.000 1.040 50 V HN 0.860 nan 8.190 nan 0.000 0.434 51 S N 1.147 116.612 115.700 -0.391 0.000 2.578 51 S HA 0.210 4.680 4.470 0.000 0.000 0.228 51 S C 0.512 175.059 174.600 -0.087 0.000 1.022 51 S CA -0.397 57.687 58.200 -0.193 0.000 0.967 51 S CB -0.067 63.102 63.200 -0.051 0.000 0.914 51 S HN 1.062 nan 8.310 nan 0.000 0.515 52 W N 1.962 123.299 121.300 0.061 0.000 2.112 52 W HA 0.478 5.138 4.660 0.000 0.000 0.349 52 W C -0.384 176.161 176.519 0.043 0.000 1.289 52 W CA -0.555 56.840 57.345 0.085 0.000 1.256 52 W CB -0.045 29.552 29.460 0.228 0.000 1.148 52 W HN 0.150 nan 8.180 nan 0.000 0.590 53 Q N 1.665 121.655 119.800 0.318 0.000 2.293 53 Q HA 0.463 4.803 4.340 0.000 0.000 0.261 53 Q C -1.041 175.097 176.000 0.231 0.000 0.960 53 Q CA -1.082 54.812 55.803 0.152 0.000 0.882 53 Q CB 2.377 31.153 28.738 0.064 0.000 1.275 53 Q HN 0.392 nan 8.270 nan 0.000 0.445 54 L N 3.454 124.758 121.223 0.135 0.000 2.329 54 L HA 0.503 4.843 4.340 0.000 0.000 0.279 54 L C -1.579 175.290 176.870 -0.002 0.000 1.014 54 L CA -0.834 54.077 54.840 0.117 0.000 0.814 54 L CB 1.382 43.469 42.059 0.046 0.000 1.257 54 L HN 0.533 nan 8.230 nan 0.000 0.424 55 L N 5.948 127.176 121.223 0.008 0.000 2.282 55 L HA 0.604 4.944 4.340 0.000 0.000 0.288 55 L C -1.098 175.769 176.870 -0.006 0.000 1.033 55 L CA -0.189 54.646 54.840 -0.008 0.000 0.807 55 L CB 1.659 43.715 42.059 -0.004 0.000 1.209 55 L HN 0.415 nan 8.230 nan 0.000 0.423 56 V N 6.198 126.111 119.914 -0.002 0.000 2.318 56 V HA 0.649 4.769 4.120 0.000 0.000 0.271 56 V C 0.810 176.924 176.094 0.034 0.000 1.030 56 V CA -0.360 61.960 62.300 0.033 0.000 0.844 56 V CB 0.521 32.384 31.823 0.066 0.000 1.015 56 V HN 1.029 nan 8.190 nan 0.000 0.460 57 A N 5.011 127.854 122.820 0.037 0.000 2.406 57 A HA 0.385 4.705 4.320 0.000 0.000 0.243 57 A C 0.431 178.029 177.584 0.022 0.000 1.082 57 A CA -0.279 51.775 52.037 0.027 0.000 0.786 57 A CB 0.122 19.141 19.000 0.032 0.000 1.029 57 A HN 0.806 nan 8.150 nan 0.000 0.495 58 K N 1.545 121.952 120.400 0.011 0.000 2.447 58 K HA 0.235 4.555 4.320 0.000 0.000 0.281 58 K C -2.388 174.214 176.600 0.003 0.000 1.031 58 K CA -0.725 55.562 56.287 0.001 0.000 1.019 58 K CB 0.090 32.587 32.500 -0.006 0.000 0.918 58 K HN 0.431 nan 8.250 nan 0.000 0.476 59 P HA 0.001 nan 4.420 nan 0.000 0.272 59 P C -1.076 176.218 177.300 -0.011 0.000 1.223 59 P CA -0.356 62.741 63.100 -0.004 0.000 0.784 59 P CB 0.922 32.609 31.700 -0.022 0.000 0.923 60 S N 0.486 116.187 115.700 0.001 0.000 2.509 60 S HA 0.888 5.358 4.470 0.000 0.000 0.297 60 S C -0.553 174.048 174.600 0.001 0.000 1.118 60 S CA -0.668 57.532 58.200 0.001 0.000 1.074 60 S CB 1.613 64.820 63.200 0.011 0.000 1.038 60 S HN 0.666 nan 8.310 nan 0.000 0.498 61 A N 1.180 123.998 122.820 -0.003 0.000 2.601 61 A HA 0.867 5.187 4.320 0.000 0.000 0.291 61 A C -0.311 177.277 177.584 0.007 0.000 1.075 61 A CA -0.626 51.413 52.037 0.004 0.000 0.671 61 A CB 0.419 19.411 19.000 -0.013 0.000 1.277 61 A HN 1.712 nan 8.150 nan 0.000 0.417 62 A N 0.225 123.055 122.820 0.018 0.000 2.483 62 A HA 0.416 4.736 4.320 0.000 0.000 0.238 62 A C 1.156 178.748 177.584 0.013 0.000 1.070 62 A CA 0.335 52.383 52.037 0.019 0.000 0.770 62 A CB -0.132 18.885 19.000 0.028 0.000 1.008 62 A HN 0.873 nan 8.150 nan 0.000 0.497 63 R N 1.151 121.658 120.500 0.012 0.000 2.174 63 R HA -0.214 4.126 4.340 0.000 0.000 0.253 63 R C 1.681 177.990 176.300 0.015 0.000 1.165 63 R CA 1.914 58.020 56.100 0.010 0.000 0.984 63 R CB -0.509 29.797 30.300 0.010 0.000 0.873 63 R HN 0.838 nan 8.270 nan 0.000 0.456 64 I N 0.274 120.859 120.570 0.025 0.000 2.546 64 I HA -0.196 3.974 4.170 0.000 0.000 0.255 64 I C 1.817 177.965 176.117 0.052 0.000 1.163 64 I CA 1.158 62.480 61.300 0.037 0.000 1.457 64 I CB 0.198 38.223 38.000 0.042 0.000 1.092 64 I HN 0.127 nan 8.210 nan 0.000 0.434 65 I N 0.014 120.609 120.570 0.042 0.000 2.429 65 I HA -0.143 4.027 4.170 0.000 0.000 0.247 65 I C 0.998 177.089 176.117 -0.043 0.000 1.099 65 I CA 0.618 61.937 61.300 0.032 0.000 1.422 65 I CB -0.229 37.793 38.000 0.038 0.000 1.112 65 I HN 0.079 nan 8.210 nan 0.000 0.430 66 D N 1.854 122.228 120.400 -0.043 0.000 2.911 66 D HA -0.009 4.631 4.640 0.000 0.000 0.233 66 D C 0.189 176.472 176.300 -0.030 0.000 1.134 66 D CA 0.111 54.075 54.000 -0.061 0.000 1.011 66 D CB -0.130 40.645 40.800 -0.041 0.000 1.174 66 D HN 0.267 nan 8.370 nan 0.000 0.440 67 S N -0.859 114.836 115.700 -0.008 0.000 2.705 67 S HA 0.629 5.099 4.470 0.000 0.000 0.280 67 S C -2.661 171.993 174.600 0.089 0.000 1.174 67 S CA -1.005 57.212 58.200 0.027 0.000 0.823 67 S CB 2.069 65.289 63.200 0.034 0.000 1.162 67 S HN -0.079 nan 8.310 nan 0.000 0.487 68 P HA 0.294 nan 4.420 nan 0.000 0.254 68 P C -0.435 176.947 177.300 0.137 0.000 1.494 68 P CA -0.283 62.941 63.100 0.207 0.000 0.961 68 P CB -0.054 31.726 31.700 0.134 0.000 1.493 69 R N 0.941 121.499 120.500 0.097 0.000 2.390 69 R HA 0.353 4.693 4.340 0.000 0.000 0.291 69 R C 0.522 176.820 176.300 -0.004 0.000 1.070 69 R CA -0.764 55.340 56.100 0.006 0.000 1.014 69 R CB 0.636 30.940 30.300 0.007 0.000 1.007 69 R HN 0.201 nan 8.270 nan 0.000 0.466 70 I N 4.227 124.701 120.570 -0.160 0.000 2.308 70 I HA 0.055 4.225 4.170 0.000 0.000 0.293 70 I C 0.222 176.423 176.117 0.140 0.000 1.078 70 I CA -0.520 60.709 61.300 -0.117 0.000 1.292 70 I CB 0.276 38.065 38.000 -0.352 0.000 1.423 70 I HN 0.208 nan 8.210 nan 0.000 0.493 71 N N 5.642 124.480 118.700 0.229 0.000 2.518 71 N HA 0.305 5.045 4.740 0.000 0.000 0.266 71 N C -0.510 175.100 175.510 0.167 0.000 1.196 71 N CA -0.066 53.090 53.050 0.176 0.000 0.947 71 N CB 2.203 40.827 38.487 0.227 0.000 1.098 71 N HN 0.401 nan 8.380 nan 0.000 0.450 72 V N 1.574 121.498 119.914 0.016 0.000 2.932 72 V HA 0.462 4.582 4.120 0.000 0.000 0.307 72 V C -0.986 175.117 176.094 0.015 0.000 1.147 72 V CA -0.953 61.334 62.300 -0.022 0.000 0.951 72 V CB 2.063 33.667 31.823 -0.365 0.000 1.031 72 V HN 0.734 nan 8.190 nan 0.000 0.426 73 R N 7.077 127.632 120.500 0.091 0.000 2.477 73 R HA 0.474 4.814 4.340 0.000 0.000 0.285 73 R C -2.057 174.330 176.300 0.145 0.000 1.415 73 R CA -1.571 54.581 56.100 0.088 0.000 1.446 73 R CB 1.642 31.992 30.300 0.084 0.000 1.110 73 R HN 0.675 nan 8.270 nan 0.000 0.590 74 P HA -0.046 nan 4.420 nan 0.000 0.225 74 P C 0.051 177.286 177.300 -0.108 0.000 1.156 74 P CA 0.942 63.953 63.100 -0.148 0.000 0.787 74 P CB 0.375 31.918 31.700 -0.261 0.000 0.802 75 T N -6.038 108.494 114.554 -0.037 0.000 2.903 75 T HA 0.463 4.813 4.350 0.000 0.000 0.299 75 T C -2.447 172.261 174.700 0.012 0.000 1.093 75 T CA -2.223 59.868 62.100 -0.014 0.000 1.002 75 T CB 1.932 70.782 68.868 -0.029 0.000 1.127 75 T HN -0.360 nan 8.240 nan 0.000 0.488 76 P HA -0.032 nan 4.420 nan 0.000 0.218 76 P C 1.394 178.706 177.300 0.020 0.000 1.154 76 P CA 1.611 64.725 63.100 0.023 0.000 0.872 76 P CB -0.231 31.480 31.700 0.018 0.000 0.790 77 G N -1.680 107.127 108.800 0.012 0.000 3.284 77 G HA2 0.052 4.012 3.960 0.000 0.000 0.236 77 G HA3 0.052 4.012 3.960 0.000 0.000 0.236 77 G C -0.012 174.895 174.900 0.012 0.000 1.158 77 G CA 0.014 45.122 45.100 0.012 0.000 0.774 77 G HN 0.251 nan 8.290 nan 0.000 0.545 78 E N 0.004 120.211 120.200 0.012 0.000 2.308 78 E HA 0.514 4.864 4.350 0.000 0.000 0.275 78 E C -1.251 175.355 176.600 0.011 0.000 0.890 78 E CA -0.614 55.790 56.400 0.007 0.000 0.754 78 E CB 1.877 31.575 29.700 -0.004 0.000 1.207 78 E HN -0.048 nan 8.360 nan 0.000 0.426 79 L N 3.078 124.308 121.223 0.011 0.000 2.334 79 L HA 0.526 4.866 4.340 0.000 0.000 0.273 79 L C -0.024 176.841 176.870 -0.009 0.000 1.013 79 L CA -0.461 54.385 54.840 0.010 0.000 0.816 79 L CB 1.845 43.920 42.059 0.026 0.000 1.278 79 L HN 0.625 nan 8.230 nan 0.000 0.431 80 Q N 0.902 120.681 119.800 -0.035 0.000 2.991 80 Q HA 0.739 5.079 4.340 0.000 0.000 0.322 80 Q C -1.523 174.410 176.000 -0.111 0.000 0.978 80 Q CA -0.770 54.994 55.803 -0.065 0.000 0.787 80 Q CB 3.129 31.819 28.738 -0.081 0.000 1.492 80 Q HN 0.454 nan 8.270 nan 0.000 0.498 81 V N -2.311 117.493 119.914 -0.185 0.000 2.971 81 V HA 0.521 4.641 4.120 0.000 0.000 0.309 81 V C -1.549 174.364 176.094 -0.301 0.000 1.130 81 V CA -0.956 61.217 62.300 -0.211 0.000 0.964 81 V CB 1.094 32.813 31.823 -0.172 0.000 1.029 81 V HN 0.644 nan 8.190 nan 0.000 0.427 82 Y N 2.185 122.402 120.300 -0.138 0.000 2.465 82 Y HA 0.410 4.960 4.550 0.000 0.000 0.331 82 Y C 0.940 176.738 175.900 -0.171 0.000 1.102 82 Y CA 0.602 58.647 58.100 -0.092 0.000 1.358 82 Y CB 0.005 38.437 38.460 -0.047 0.000 1.213 82 Y HN 0.759 nan 8.280 nan 0.000 0.525 83 H N 0.603 119.768 119.070 0.159 0.000 2.629 83 H HA 0.363 4.919 4.556 0.000 0.000 0.357 83 H C 1.004 176.382 175.328 0.083 0.000 1.121 83 H CA 0.494 56.595 56.048 0.088 0.000 1.406 83 H CB 0.814 30.609 29.762 0.056 0.000 1.456 83 H HN 0.875 nan 8.280 nan 0.000 0.579 84 G N 0.758 109.650 108.800 0.153 0.000 2.273 84 G HA2 -0.014 3.946 3.960 0.000 0.000 0.280 84 G HA3 -0.014 3.946 3.960 0.000 0.000 0.280 84 G C -0.214 174.710 174.900 0.040 0.000 1.047 84 G CA 0.375 45.523 45.100 0.081 0.000 0.869 84 G HN 0.930 nan 8.290 nan 0.000 0.502 85 A N -1.435 121.398 122.820 0.022 0.000 2.530 85 A HA 0.925 5.245 4.320 0.000 0.000 0.297 85 A C 0.120 177.660 177.584 -0.073 0.000 1.059 85 A CA 0.481 52.514 52.037 -0.008 0.000 0.782 85 A CB 1.066 20.113 19.000 0.079 0.000 1.301 85 A HN 1.998 nan 8.150 nan 0.000 0.394 86 G N 0.175 108.904 108.800 -0.119 0.000 2.694 86 G HA2 0.616 4.577 3.960 0.000 0.000 0.290 86 G HA3 0.616 4.577 3.960 0.000 0.000 0.290 86 G C -1.009 173.817 174.900 -0.123 0.000 1.386 86 G CA -0.762 44.240 45.100 -0.162 0.000 0.872 86 G HN 0.703 nan 8.290 nan 0.000 0.475 87 W N -0.287 121.047 121.300 0.057 0.000 2.161 87 W HA 0.445 5.105 4.660 -0.000 0.000 0.344 87 W C 1.368 177.891 176.519 0.007 0.000 1.262 87 W CA -0.204 57.164 57.345 0.038 0.000 1.270 87 W CB 1.502 30.952 29.460 -0.017 0.000 1.126 87 W HN 0.645 nan 8.180 nan 0.000 0.598 88 A N 1.158 124.158 122.820 0.300 0.000 2.015 88 A HA -0.076 4.244 4.320 0.000 0.000 0.219 88 A C 0.572 178.213 177.584 0.096 0.000 1.163 88 A CA 1.154 53.277 52.037 0.144 0.000 0.646 88 A CB -0.209 18.858 19.000 0.111 0.000 0.806 88 A HN 0.719 nan 8.150 nan 0.000 0.448 89 Q N -1.349 118.509 119.800 0.096 0.000 2.456 89 Q HA 0.398 4.738 4.340 0.000 0.000 0.283 89 Q C -2.921 173.087 176.000 0.013 0.000 1.084 89 Q CA -2.576 53.241 55.803 0.023 0.000 0.801 89 Q CB 1.871 30.586 28.738 -0.039 0.000 1.434 89 Q HN -0.016 nan 8.270 nan 0.000 0.419 90 P HA -0.079 nan 4.420 nan 0.000 0.268 90 P C -0.317 176.847 177.300 -0.228 0.000 1.208 90 P CA 0.399 63.460 63.100 -0.064 0.000 0.777 90 P CB 0.556 32.218 31.700 -0.063 0.000 0.875 91 A N 2.615 125.213 122.820 -0.369 0.000 1.933 91 A HA -0.172 4.148 4.320 0.000 0.000 0.218 91 A C 1.998 179.176 177.584 -0.677 0.000 1.175 91 A CA 2.405 53.946 52.037 -0.827 0.000 0.628 91 A CB -2.025 16.212 19.000 -1.272 0.000 0.814 91 A HN 0.637 nan 8.150 nan 0.000 0.444 92 T N -1.315 112.989 114.554 -0.417 0.000 2.720 92 T HA -0.210 4.140 4.350 0.000 0.000 0.268 92 T C 1.333 175.911 174.700 -0.204 0.000 1.037 92 T CA 1.695 63.637 62.100 -0.264 0.000 1.144 92 T CB -0.633 68.142 68.868 -0.155 0.000 0.864 92 T HN 0.395 nan 8.240 nan 0.000 0.444 93 D N 1.142 121.433 120.400 -0.181 0.000 2.144 93 D HA 0.038 4.678 4.640 0.000 0.000 0.200 93 D C 2.142 178.352 176.300 -0.149 0.000 0.978 93 D CA 0.902 54.825 54.000 -0.129 0.000 0.833 93 D CB -0.419 40.326 40.800 -0.092 0.000 0.961 93 D HN 0.442 nan 8.370 nan 0.000 0.470 94 M N -0.215 119.244 119.600 -0.235 0.000 2.108 94 M HA -0.146 4.334 4.480 0.000 0.000 0.261 94 M C 2.130 178.332 176.300 -0.163 0.000 1.066 94 M CA 0.960 56.122 55.300 -0.229 0.000 1.107 94 M CB -0.197 32.173 32.600 -0.384 0.000 1.356 94 M HN 0.052 nan 8.290 nan 0.000 0.406 95 L N 0.528 121.641 121.223 -0.184 0.000 2.027 95 L HA -0.145 4.195 4.340 0.000 0.000 0.206 95 L C 2.341 179.176 176.870 -0.059 0.000 1.074 95 L CA 1.891 56.675 54.840 -0.094 0.000 0.745 95 L CB -0.671 41.336 42.059 -0.086 0.000 0.898 95 L HN 0.306 nan 8.230 nan 0.000 0.433 96 E N -0.654 119.509 120.200 -0.061 0.000 2.085 96 E HA -0.277 4.073 4.350 0.000 0.000 0.194 96 E C 1.605 178.203 176.600 -0.004 0.000 0.994 96 E CA 1.737 58.125 56.400 -0.020 0.000 0.801 96 E CB -0.038 29.647 29.700 -0.025 0.000 0.743 96 E HN 0.571 nan 8.360 nan 0.000 0.453 97 D N -0.268 120.116 120.400 -0.027 0.000 2.117 97 D HA -0.085 4.555 4.640 0.000 0.000 0.198 97 D C 2.085 178.380 176.300 -0.008 0.000 0.982 97 D CA 0.911 54.903 54.000 -0.013 0.000 0.828 97 D CB -0.316 40.467 40.800 -0.028 0.000 0.967 97 D HN 0.009 nan 8.370 nan 0.000 0.464 98 S N -0.450 115.234 115.700 -0.027 0.000 2.353 98 S HA -0.130 4.340 4.470 0.000 0.000 0.222 98 S C 2.204 176.782 174.600 -0.037 0.000 1.035 98 S CA 0.769 58.950 58.200 -0.032 0.000 1.025 98 S CB -0.280 62.894 63.200 -0.044 0.000 0.902 98 S HN 0.058 nan 8.310 nan 0.000 0.440 99 V N 1.221 121.119 119.914 -0.026 0.000 2.237 99 V HA -0.146 3.974 4.120 0.000 0.000 0.245 99 V C 2.330 178.486 176.094 0.103 0.000 1.046 99 V CA 1.656 63.940 62.300 -0.026 0.000 1.007 99 V CB -0.740 31.116 31.823 0.055 0.000 0.638 99 V HN 0.337 nan 8.190 nan 0.000 0.445 100 V N -0.093 119.925 119.914 0.172 0.000 2.392 100 V HA -0.280 3.840 4.120 0.000 0.000 0.249 100 V C 2.571 178.766 176.094 0.169 0.000 1.059 100 V CA 2.168 64.604 62.300 0.227 0.000 1.051 100 V CB -0.818 31.077 31.823 0.119 0.000 0.658 100 V HN 0.489 nan 8.190 nan 0.000 0.455 101 R N -0.056 120.492 120.500 0.081 0.000 2.090 101 R HA -0.025 4.315 4.340 0.000 0.000 0.228 101 R C 2.417 178.743 176.300 0.043 0.000 1.110 101 R CA 1.302 57.434 56.100 0.054 0.000 0.973 101 R CB -0.516 29.799 30.300 0.026 0.000 0.869 101 R HN 0.526 nan 8.270 nan 0.000 0.440 102 A N 0.661 123.473 122.820 -0.013 0.000 1.930 102 A HA -0.122 4.198 4.320 0.000 0.000 0.217 102 A C 1.782 179.328 177.584 -0.064 0.000 1.175 102 A CA 1.045 53.041 52.037 -0.067 0.000 0.627 102 A CB -0.494 18.411 19.000 -0.159 0.000 0.815 102 A HN 0.163 nan 8.150 nan 0.000 0.443 103 F N 0.255 120.211 119.950 0.010 0.000 2.134 103 F HA -0.119 4.408 4.527 0.000 0.000 0.299 103 F C 2.406 178.209 175.800 0.006 0.000 1.097 103 F CA 1.725 59.723 58.000 -0.004 0.000 1.264 103 F CB -0.481 38.509 39.000 -0.017 0.000 1.001 103 F HN 0.312 nan 8.300 nan 0.000 0.479 104 E N -0.296 120.024 120.200 0.199 0.000 2.047 104 E HA -0.185 4.165 4.350 0.000 0.000 0.191 104 E C 1.216 177.867 176.600 0.084 0.000 0.987 104 E CA 1.362 57.830 56.400 0.113 0.000 0.799 104 E CB -0.097 29.652 29.700 0.082 0.000 0.752 104 E HN 0.254 nan 8.360 nan 0.000 0.449 105 D N -0.657 119.788 120.400 0.076 0.000 2.328 105 D HA -0.022 4.618 4.640 0.000 0.000 0.226 105 D C 1.633 177.978 176.300 0.076 0.000 1.066 105 D CA 0.297 54.333 54.000 0.059 0.000 0.861 105 D CB 0.249 41.075 40.800 0.043 0.000 0.912 105 D HN 0.079 nan 8.370 nan 0.000 0.521 106 S N -0.458 115.308 115.700 0.111 0.000 2.436 106 S HA 0.088 4.558 4.470 0.000 0.000 0.228 106 S C 1.796 176.474 174.600 0.130 0.000 1.014 106 S CA 0.780 59.079 58.200 0.164 0.000 0.950 106 S CB -0.074 63.274 63.200 0.247 0.000 0.784 106 S HN 0.221 nan 8.310 nan 0.000 0.504 107 G N 1.360 110.215 108.800 0.091 0.000 2.225 107 G HA2 -0.191 3.769 3.960 0.000 0.000 0.264 107 G HA3 -0.191 3.769 3.960 0.000 0.000 0.264 107 G C 0.503 175.440 174.900 0.061 0.000 1.060 107 G CA 0.456 45.590 45.100 0.058 0.000 0.833 107 G HN 0.500 nan 8.290 nan 0.000 0.498 108 K N -1.123 119.318 120.400 0.070 0.000 2.529 108 K HA 0.357 4.677 4.320 0.000 0.000 0.215 108 K C 0.493 177.058 176.600 -0.058 0.000 1.286 108 K CA 0.198 56.514 56.287 0.048 0.000 0.997 108 K CB 1.410 34.001 32.500 0.152 0.000 1.063 108 K HN 0.640 nan 8.250 nan 0.000 0.590 109 I N -0.210 120.324 120.570 -0.060 0.000 2.610 109 I HA 0.301 4.471 4.170 0.000 0.000 0.289 109 I C -0.175 175.883 176.117 -0.098 0.000 1.163 109 I CA -0.234 60.962 61.300 -0.173 0.000 1.044 109 I CB 2.004 39.847 38.000 -0.261 0.000 1.251 109 I HN -0.018 nan 8.210 nan 0.000 0.424 110 A N 5.584 128.337 122.820 -0.112 0.000 2.095 110 A HA 0.623 4.943 4.320 0.000 0.000 0.212 110 A C 0.939 178.492 177.584 -0.052 0.000 1.162 110 A CA 0.806 52.807 52.037 -0.060 0.000 0.753 110 A CB 0.076 19.044 19.000 -0.052 0.000 0.840 110 A HN 0.834 nan 8.150 nan 0.000 0.468 111 A N 0.299 123.073 122.820 -0.077 0.000 2.536 111 A HA 0.583 4.903 4.320 0.000 0.000 0.329 111 A C -0.807 176.737 177.584 -0.067 0.000 1.321 111 A CA -0.328 51.677 52.037 -0.054 0.000 0.804 111 A CB 0.388 19.364 19.000 -0.039 0.000 1.126 111 A HN 0.776 nan 8.150 nan 0.000 0.480 112 V N 1.992 121.873 119.914 -0.056 0.000 2.656 112 V HA 0.925 5.045 4.120 0.000 0.000 0.307 112 V C -0.275 175.801 176.094 -0.029 0.000 1.051 112 V CA 0.231 62.486 62.300 -0.075 0.000 0.893 112 V CB 1.608 33.358 31.823 -0.120 0.000 0.999 112 V HN 1.565 nan 8.190 nan 0.000 0.426 113 A N 6.449 129.252 122.820 -0.029 0.000 2.594 113 A HA 0.881 5.201 4.320 0.000 0.000 0.291 113 A C -0.616 176.967 177.584 -0.001 0.000 1.105 113 A CA -0.983 51.050 52.037 -0.007 0.000 0.694 113 A CB 1.753 20.748 19.000 -0.008 0.000 1.291 113 A HN 0.870 nan 8.150 nan 0.000 0.410 122 D N 2.154 122.509 120.400 -0.076 0.000 2.290 122 D HA 0.127 4.767 4.640 0.000 0.000 0.224 122 D C -0.187 175.790 176.300 -0.539 0.000 0.967 122 D CA 1.119 54.957 54.000 -0.270 0.000 0.893 122 D CB 0.211 40.953 40.800 -0.097 0.000 1.037 122 D HN 0.528 nan 8.370 nan 0.000 0.477 123 Y N 0.383 120.637 120.300 -0.077 0.000 2.487 123 Y HA 0.349 4.899 4.550 0.000 0.000 0.337 123 Y C 0.352 176.208 175.900 -0.074 0.000 1.076 123 Y CA -0.728 57.288 58.100 -0.140 0.000 1.115 123 Y CB 1.792 40.057 38.460 -0.325 0.000 1.235 123 Y HN -0.370 nan 8.280 nan 0.000 0.468 124 K N 2.924 123.378 120.400 0.089 0.000 2.426 124 K HA 0.498 4.818 4.320 0.000 0.000 0.254 124 K C -2.057 174.594 176.600 0.085 0.000 0.936 124 K CA -0.896 55.424 56.287 0.055 0.000 0.801 124 K CB 1.332 33.842 32.500 0.018 0.000 1.139 124 K HN 0.648 nan 8.250 nan 0.000 0.424 125 L N 4.114 125.389 121.223 0.086 0.000 2.264 125 L HA 0.495 4.835 4.340 0.000 0.000 0.287 125 L C -1.042 175.901 176.870 0.121 0.000 1.039 125 L CA -0.021 54.902 54.840 0.137 0.000 0.829 125 L CB 0.940 43.100 42.059 0.169 0.000 1.211 125 L HN 0.691 nan 8.230 nan 0.000 0.427 126 A N 6.584 129.479 122.820 0.126 0.000 2.276 126 A HA 0.760 5.080 4.320 0.000 0.000 0.316 126 A C -0.579 177.062 177.584 0.095 0.000 1.229 126 A CA -0.435 51.658 52.037 0.093 0.000 0.851 126 A CB 0.247 19.292 19.000 0.076 0.000 1.165 126 A HN 0.698 nan 8.150 nan 0.000 0.513 127 I N 1.723 122.334 120.570 0.069 0.000 2.404 127 I HA 0.305 4.475 4.170 0.000 0.000 0.293 127 I C -0.730 175.412 176.117 0.041 0.000 0.992 127 I CA -0.423 60.910 61.300 0.055 0.000 1.149 127 I CB 2.161 40.184 38.000 0.039 0.000 1.315 127 I HN 0.674 nan 8.210 nan 0.000 0.446 128 D N 5.545 125.971 120.400 0.044 0.000 2.381 128 D HA 0.373 5.013 4.640 0.000 0.000 0.235 128 D C -0.947 175.380 176.300 0.045 0.000 1.068 128 D CA -0.314 53.708 54.000 0.037 0.000 0.832 128 D CB 1.501 42.322 40.800 0.036 0.000 1.101 128 D HN 0.130 nan 8.370 nan 0.000 0.515 129 V N 6.015 125.955 119.914 0.044 0.000 2.408 129 V HA 0.258 4.378 4.120 0.000 0.000 0.267 129 V C 1.538 177.680 176.094 0.080 0.000 1.047 129 V CA -0.185 62.158 62.300 0.072 0.000 0.937 129 V CB 1.019 32.881 31.823 0.064 0.000 0.999 129 V HN 0.581 nan 8.190 nan 0.000 0.472 130 R N 3.254 123.808 120.500 0.091 0.000 2.090 130 R HA 0.257 4.597 4.340 0.000 0.000 0.219 130 R C 0.360 176.722 176.300 0.103 0.000 1.100 130 R CA 0.657 56.806 56.100 0.081 0.000 0.991 130 R CB 0.248 30.586 30.300 0.063 0.000 0.893 130 R HN 0.572 nan 8.270 nan 0.000 0.443 131 R N -0.324 120.259 120.500 0.138 0.000 2.698 131 R HA 0.320 4.660 4.340 0.000 0.000 0.275 131 R C -1.622 174.843 176.300 0.276 0.000 1.001 131 R CA -0.682 55.521 56.100 0.172 0.000 0.896 131 R CB 2.133 32.506 30.300 0.121 0.000 1.218 131 R HN -0.050 nan 8.270 nan 0.000 0.462 132 F N 2.763 122.800 119.950 0.146 0.000 3.167 132 F HA 0.199 4.726 4.527 0.000 0.000 0.389 132 F C -1.135 174.865 175.800 0.335 0.000 1.233 132 F CA -0.193 57.933 58.000 0.209 0.000 1.238 132 F CB 0.779 39.827 39.000 0.081 0.000 1.971 132 F HN 0.574 nan 8.300 nan 0.000 0.651 133 E N 1.164 121.636 120.200 0.454 0.000 2.392 133 E HA 0.388 4.738 4.350 0.000 0.000 0.279 133 E C -1.597 175.226 176.600 0.370 0.000 0.964 133 E CA -1.123 55.562 56.400 0.475 0.000 0.777 133 E CB 1.834 31.689 29.700 0.257 0.000 1.249 133 E HN 0.179 nan 8.360 nan 0.000 0.449 134 S N 1.553 117.465 115.700 0.353 0.000 2.416 134 S HA 0.140 4.610 4.470 0.000 0.000 0.287 134 S C -0.831 173.789 174.600 0.034 0.000 1.139 134 S CA -0.474 57.784 58.200 0.097 0.000 1.058 134 S CB 0.215 63.586 63.200 0.284 0.000 0.967 134 S HN 0.495 nan 8.310 nan 0.000 0.495 135 D N 3.925 124.287 120.400 -0.063 0.000 2.303 135 D HA 0.254 4.894 4.640 0.000 0.000 0.236 135 D C 0.090 176.358 176.300 -0.053 0.000 1.068 135 D CA -0.520 53.477 54.000 -0.005 0.000 0.830 135 D CB 0.644 41.434 40.800 -0.017 0.000 1.109 135 D HN 0.615 nan 8.370 nan 0.000 0.496 136 Y N 3.040 123.335 120.300 -0.008 0.000 2.475 136 Y HA 0.149 4.699 4.550 0.000 0.000 0.289 136 Y C 1.847 177.740 175.900 -0.012 0.000 1.121 136 Y CA 0.850 58.945 58.100 -0.008 0.000 1.257 136 Y CB 0.021 38.478 38.460 -0.006 0.000 1.026 136 Y HN 0.668 nan 8.280 nan 0.000 0.555 137 A N 0.700 123.592 122.820 0.121 0.000 2.364 137 A HA -0.130 4.190 4.320 0.000 0.000 0.288 137 A C 1.702 179.323 177.584 0.062 0.000 1.433 137 A CA 1.109 53.182 52.037 0.061 0.000 0.757 137 A CB -2.007 17.003 19.000 0.016 0.000 1.098 137 A HN 1.267 nan 8.150 nan 0.000 0.380 138 G N -2.112 106.735 108.800 0.080 0.000 2.166 138 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 138 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 138 G C 0.086 175.027 174.900 0.068 0.000 0.986 138 G CA 1.154 46.289 45.100 0.059 0.000 0.683 138 G HN 1.246 nan 8.290 nan 0.000 0.527 139 Q N -0.878 118.987 119.800 0.109 0.000 2.445 139 Q HA 0.632 4.972 4.340 0.000 0.000 0.281 139 Q C 1.146 177.250 176.000 0.174 0.000 1.101 139 Q CA 0.023 55.884 55.803 0.096 0.000 0.833 139 Q CB 1.474 30.237 28.738 0.043 0.000 1.416 139 Q HN 0.267 nan 8.270 nan 0.000 0.451 140 S N 0.245 116.016 115.700 0.118 0.000 2.458 140 S HA 0.145 4.616 4.470 0.000 0.000 0.223 140 S C 0.507 175.195 174.600 0.147 0.000 1.019 140 S CA 0.212 58.499 58.200 0.145 0.000 0.937 140 S CB 0.259 63.505 63.200 0.077 0.000 0.788 140 S HN 0.424 nan 8.310 nan 0.000 0.511 141 L N 3.159 124.404 121.223 0.036 0.000 2.307 141 L HA 0.569 4.909 4.340 0.000 0.000 0.284 141 L C -2.352 174.390 176.870 -0.212 0.000 1.023 141 L CA -2.364 52.434 54.840 -0.071 0.000 0.810 141 L CB 1.914 43.936 42.059 -0.061 0.000 1.231 141 L HN 0.146 nan 8.230 nan 0.000 0.423 142 P HA 0.334 nan 4.420 nan 0.000 0.281 142 P C -1.267 175.844 177.300 -0.316 0.000 1.264 142 P CA -0.616 62.162 63.100 -0.537 0.000 0.824 142 P CB 1.608 32.751 31.700 -0.929 0.000 1.092 143 A N 1.226 123.888 122.820 -0.262 0.000 2.276 143 A HA 0.609 4.929 4.320 0.000 0.000 0.316 143 A C 0.274 177.652 177.584 -0.344 0.000 1.229 143 A CA -0.756 51.131 52.037 -0.250 0.000 0.851 143 A CB 0.152 19.046 19.000 -0.177 0.000 1.165 143 A HN 0.576 nan 8.150 nan 0.000 0.513 144 A N 3.001 125.511 122.820 -0.517 0.000 2.484 144 A HA 0.538 4.858 4.320 0.000 0.000 0.268 144 A C 0.408 177.593 177.584 -0.666 0.000 1.114 144 A CA 0.363 51.790 52.037 -1.017 0.000 0.780 144 A CB -0.462 17.654 19.000 -1.473 0.000 1.061 144 A HN 0.764 nan 8.150 nan 0.000 0.505 145 T N 3.452 117.742 114.554 -0.440 0.000 2.848 145 T HA 0.619 4.969 4.350 0.000 0.000 0.285 145 T C -0.443 174.200 174.700 -0.094 0.000 0.995 145 T CA -0.064 61.928 62.100 -0.181 0.000 0.970 145 T CB 0.797 69.612 68.868 -0.088 0.000 0.976 145 T HN 0.473 nan 8.240 nan 0.000 0.441 146 I N 2.367 122.890 120.570 -0.077 0.000 2.499 146 I HA 0.488 4.658 4.170 0.000 0.000 0.288 146 I C -0.320 175.825 176.117 0.046 0.000 1.048 146 I CA -0.717 60.573 61.300 -0.017 0.000 1.062 146 I CB 2.292 40.257 38.000 -0.058 0.000 1.238 146 I HN 0.524 nan 8.210 nan 0.000 0.426 147 E N 7.401 127.656 120.200 0.090 0.000 2.256 147 E HA 0.739 5.089 4.350 0.000 0.000 0.268 147 E C -1.938 174.722 176.600 0.100 0.000 0.877 147 E CA -0.694 55.755 56.400 0.082 0.000 0.757 147 E CB 2.682 32.417 29.700 0.060 0.000 1.183 147 E HN 0.547 nan 8.360 nan 0.000 0.418 148 L N 1.488 122.770 121.223 0.099 0.000 2.653 148 L HA 0.579 4.919 4.340 0.000 0.000 0.257 148 L C -1.637 175.293 176.870 0.099 0.000 0.969 148 L CA -0.882 54.015 54.840 0.095 0.000 0.869 148 L CB 1.652 43.767 42.059 0.095 0.000 1.439 148 L HN 0.434 nan 8.230 nan 0.000 0.414 149 N N 1.391 120.132 118.700 0.068 0.000 2.314 149 N HA 0.810 5.550 4.740 0.000 0.000 0.294 149 N C -1.590 173.951 175.510 0.052 0.000 1.029 149 N CA -0.029 53.046 53.050 0.042 0.000 0.845 149 N CB 2.439 40.934 38.487 0.013 0.000 1.321 149 N HN 1.152 nan 8.380 nan 0.000 0.481 150 A N 3.255 126.094 122.820 0.033 0.000 2.331 150 A HA 0.514 4.834 4.320 0.000 0.000 0.320 150 A C -0.567 177.100 177.584 0.139 0.000 1.138 150 A CA -0.650 51.426 52.037 0.066 0.000 0.790 150 A CB 0.855 19.873 19.000 0.031 0.000 1.206 150 A HN 0.694 nan 8.150 nan 0.000 0.470 151 K N 1.136 121.664 120.400 0.212 0.000 2.206 151 K HA 0.507 4.827 4.320 0.000 0.000 0.264 151 K C -1.151 175.640 176.600 0.318 0.000 0.967 151 K CA -0.543 55.903 56.287 0.265 0.000 0.844 151 K CB 1.822 34.415 32.500 0.154 0.000 1.099 151 K HN 0.522 nan 8.250 nan 0.000 0.441 152 L N 5.471 126.894 121.223 0.334 0.000 2.262 152 L HA 0.384 4.724 4.340 0.000 0.000 0.288 152 L C -1.497 175.438 176.870 0.109 0.000 1.035 152 L CA -0.223 54.706 54.840 0.147 0.000 0.820 152 L CB 0.342 42.333 42.059 -0.113 0.000 1.204 152 L HN 0.516 nan 8.230 nan 0.000 0.424 153 L N 4.751 126.048 121.223 0.122 0.000 2.325 153 L HA 0.399 4.739 4.340 0.000 0.000 0.279 153 L C 0.223 177.189 176.870 0.160 0.000 1.054 153 L CA -0.481 54.427 54.840 0.114 0.000 0.804 153 L CB 1.036 43.134 42.059 0.064 0.000 1.200 153 L HN 0.532 nan 8.230 nan 0.000 0.436 154 H N 1.752 120.834 119.070 0.021 0.000 2.742 154 H HA 0.119 4.675 4.556 0.000 0.000 0.302 154 H C 0.482 175.720 175.328 -0.150 0.000 1.069 154 H CA -0.186 55.772 56.048 -0.149 0.000 1.446 154 H CB 1.455 31.129 29.762 -0.147 0.000 1.462 154 H HN 0.761 nan 8.280 nan 0.000 0.499 155 S N 2.931 118.317 115.700 -0.523 0.000 2.359 155 S HA -0.198 4.272 4.470 0.000 0.000 0.224 155 S C 2.175 176.595 174.600 -0.300 0.000 1.035 155 S CA 1.665 59.662 58.200 -0.338 0.000 1.018 155 S CB -0.005 63.010 63.200 -0.309 0.000 0.876 155 S HN 0.739 nan 8.310 nan 0.000 0.448 156 S N 2.347 117.785 115.700 -0.437 0.000 2.351 156 S HA -0.157 4.313 4.470 0.000 0.000 0.220 156 S C 1.452 175.999 174.600 -0.089 0.000 1.035 156 S CA 1.464 59.533 58.200 -0.219 0.000 1.031 156 S CB -0.741 62.352 63.200 -0.177 0.000 0.928 156 S HN 0.461 nan 8.310 nan 0.000 0.433 157 D N 1.034 121.433 120.400 -0.003 0.000 2.224 157 D HA -0.014 4.626 4.640 0.000 0.000 0.205 157 D C 0.208 176.518 176.300 0.015 0.000 0.965 157 D CA 0.442 54.469 54.000 0.046 0.000 0.852 157 D CB -0.408 40.460 40.800 0.113 0.000 0.947 157 D HN 0.506 nan 8.370 nan 0.000 0.494 158 Q N -0.353 119.444 119.800 -0.005 0.000 2.459 158 Q HA -0.205 4.135 4.340 0.000 0.000 0.314 158 Q C -0.216 175.802 176.000 0.030 0.000 1.432 158 Q CA 0.353 56.158 55.803 0.003 0.000 0.823 158 Q CB -1.314 27.422 28.738 -0.002 0.000 1.124 158 Q HN 0.236 nan 8.270 nan 0.000 0.392 159 R N 0.374 120.909 120.500 0.058 0.000 2.494 159 R HA 0.495 4.835 4.340 0.000 0.000 0.305 159 R C -0.512 175.832 176.300 0.075 0.000 0.959 159 R CA -0.620 55.520 56.100 0.066 0.000 0.864 159 R CB 1.481 31.828 30.300 0.079 0.000 1.159 159 R HN 0.071 nan 8.270 nan 0.000 0.446 160 V N 5.814 125.761 119.914 0.056 0.000 2.387 160 V HA 0.009 4.129 4.120 0.000 0.000 0.260 160 V C 1.338 177.460 176.094 0.048 0.000 1.054 160 V CA -0.021 62.317 62.300 0.063 0.000 0.967 160 V CB 1.072 32.931 31.823 0.059 0.000 1.036 160 V HN 0.724 nan 8.190 nan 0.000 0.481 161 V N 4.083 124.023 119.914 0.044 0.000 2.379 161 V HA 0.177 4.297 4.120 0.000 0.000 0.245 161 V C 0.982 177.062 176.094 -0.023 0.000 1.044 161 V CA 1.836 64.125 62.300 -0.019 0.000 1.036 161 V CB -0.356 31.410 31.823 -0.095 0.000 0.664 161 V HN 1.027 nan 8.190 nan 0.000 0.453 162 A N -1.528 121.316 122.820 0.039 0.000 2.549 162 A HA 0.665 4.985 4.320 0.000 0.000 0.291 162 A C -0.801 176.997 177.584 0.356 0.000 1.034 162 A CA 0.215 52.336 52.037 0.139 0.000 0.655 162 A CB 1.260 20.299 19.000 0.064 0.000 1.299 162 A HN 0.118 nan 8.150 nan 0.000 0.427 163 S N -0.115 115.831 115.700 0.410 0.000 2.546 163 S HA 0.808 5.278 4.470 0.000 0.000 0.272 163 S C -1.155 173.507 174.600 0.104 0.000 1.140 163 S CA -0.525 57.845 58.200 0.283 0.000 0.920 163 S CB 1.358 64.639 63.200 0.135 0.000 1.083 163 S HN 1.035 nan 8.310 nan 0.000 0.476 164 R N 2.247 122.620 120.500 -0.212 0.000 2.566 164 R HA 0.402 4.742 4.340 0.000 0.000 0.271 164 R C -1.406 174.596 176.300 -0.496 0.000 1.071 164 R CA -0.405 55.387 56.100 -0.513 0.000 0.915 164 R CB 1.997 31.652 30.300 -1.075 0.000 1.228 164 R HN 0.664 nan 8.270 nan 0.000 0.449 165 T N 4.322 118.632 114.554 -0.407 0.000 2.817 165 T HA 0.423 4.773 4.350 0.000 0.000 0.293 165 T C -0.721 173.713 174.700 -0.444 0.000 0.964 165 T CA 0.240 62.184 62.100 -0.260 0.000 1.085 165 T CB 0.094 68.877 68.868 -0.143 0.000 0.921 165 T HN 0.219 nan 8.240 nan 0.000 0.502 166 F N 1.651 121.508 119.950 -0.156 0.000 2.495 166 F HA 0.516 5.043 4.527 0.000 0.000 0.327 166 F C 0.721 176.477 175.800 -0.073 0.000 1.103 166 F CA -0.918 57.006 58.000 -0.126 0.000 0.949 166 F CB 2.034 40.949 39.000 -0.142 0.000 1.142 166 F HN 0.346 nan 8.300 nan 0.000 0.457 167 T N 2.435 117.051 114.554 0.103 0.000 2.879 167 T HA 0.643 4.993 4.350 0.000 0.000 0.290 167 T C -0.988 173.735 174.700 0.039 0.000 0.993 167 T CA -0.705 61.426 62.100 0.051 0.000 0.975 167 T CB 1.647 70.522 68.868 0.011 0.000 0.981 167 T HN 0.286 nan 8.240 nan 0.000 0.439 168 V N 1.947 121.870 119.914 0.014 0.000 2.638 168 V HA 0.881 5.001 4.120 0.000 0.000 0.306 168 V C -0.527 175.530 176.094 -0.062 0.000 1.052 168 V CA -0.885 61.405 62.300 -0.017 0.000 0.885 168 V CB 1.816 33.629 31.823 -0.017 0.000 0.999 168 V HN 1.139 nan 8.190 nan 0.000 0.424 169 A N 5.267 128.043 122.820 -0.073 0.000 2.385 169 A HA 0.860 5.180 4.320 0.000 0.000 0.290 169 A C -0.656 176.856 177.584 -0.120 0.000 1.094 169 A CA -0.747 51.222 52.037 -0.112 0.000 0.729 169 A CB 1.194 20.142 19.000 -0.086 0.000 1.194 169 A HN 0.614 nan 8.150 nan 0.000 0.442 170 R N 2.900 123.298 120.500 -0.171 0.000 2.337 170 R HA 0.405 4.745 4.340 0.000 0.000 0.319 170 R C -3.086 173.108 176.300 -0.177 0.000 0.954 170 R CA -2.118 53.890 56.100 -0.152 0.000 0.840 170 R CB 1.357 31.572 30.300 -0.142 0.000 1.164 170 R HN 0.418 nan 8.270 nan 0.000 0.472 171 P HA -0.060 nan 4.420 nan 0.000 0.264 171 P C 0.093 177.307 177.300 -0.143 0.000 1.183 171 P CA 0.398 63.416 63.100 -0.137 0.000 0.763 171 P CB 0.620 32.263 31.700 -0.095 0.000 0.807 172 S N 1.253 116.855 115.700 -0.163 0.000 2.601 172 S HA 0.181 4.651 4.470 0.000 0.000 0.271 172 S C 1.379 175.920 174.600 -0.099 0.000 1.305 172 S CA -0.128 57.987 58.200 -0.142 0.000 1.022 172 S CB 0.161 63.260 63.200 -0.168 0.000 0.940 172 S HN 0.478 nan 8.310 nan 0.000 0.525 173 S N 1.948 117.601 115.700 -0.077 0.000 2.561 173 S HA 0.204 4.674 4.470 0.000 0.000 0.225 173 S C 0.577 175.151 174.600 -0.043 0.000 0.977 173 S CA 0.308 58.476 58.200 -0.053 0.000 0.926 173 S CB -0.285 62.891 63.200 -0.042 0.000 0.769 173 S HN 0.695 nan 8.310 nan 0.000 0.533 174 S N -1.523 114.145 115.700 -0.054 0.000 2.636 174 S HA 0.427 4.897 4.470 0.000 0.000 0.266 174 S C 0.133 174.709 174.600 -0.040 0.000 1.147 174 S CA -0.162 58.017 58.200 -0.034 0.000 0.815 174 S CB 0.837 64.021 63.200 -0.027 0.000 1.119 174 S HN -0.003 nan 8.310 nan 0.000 0.470 175 T N 1.446 116.002 114.554 0.004 0.000 3.065 175 T HA 0.215 4.565 4.350 0.000 0.000 0.252 175 T C -0.460 174.261 174.700 0.036 0.000 1.099 175 T CA 0.415 62.546 62.100 0.053 0.000 1.063 175 T CB -0.456 68.487 68.868 0.125 0.000 0.948 175 T HN 0.562 nan 8.240 nan 0.000 0.506 176 D N 1.551 121.941 120.400 -0.016 0.000 2.382 176 D HA 0.092 4.732 4.640 0.000 0.000 0.245 176 D C 1.637 177.829 176.300 -0.180 0.000 1.120 176 D CA 0.141 54.111 54.000 -0.050 0.000 0.890 176 D CB 1.286 42.070 40.800 -0.027 0.000 1.201 176 D HN 0.241 nan 8.370 nan 0.000 0.433 177 T N -0.745 113.646 114.554 -0.272 0.000 2.803 177 T HA -0.187 4.163 4.350 0.000 0.000 0.269 177 T C 1.830 176.149 174.700 -0.635 0.000 1.052 177 T CA 1.067 62.838 62.100 -0.548 0.000 1.136 177 T CB -0.219 68.309 68.868 -0.567 0.000 0.864 177 T HN 0.397 nan 8.240 nan 0.000 0.467 178 A N 2.208 124.827 122.820 -0.335 0.000 1.892 178 A HA 0.138 4.458 4.320 0.000 0.000 0.218 178 A C 2.853 180.279 177.584 -0.263 0.000 1.188 178 A CA 2.357 54.229 52.037 -0.276 0.000 0.631 178 A CB -1.489 17.520 19.000 0.016 0.000 0.822 178 A HN 0.820 nan 8.150 nan 0.000 0.447 179 A N -1.070 121.641 122.820 -0.182 0.000 1.968 179 A HA 0.128 4.448 4.320 0.000 0.000 0.217 179 A C 2.193 179.682 177.584 -0.159 0.000 1.169 179 A CA 1.474 53.433 52.037 -0.130 0.000 0.638 179 A CB -0.726 18.219 19.000 -0.092 0.000 0.812 179 A HN 0.380 nan 8.150 nan 0.000 0.446 180 V N -0.122 119.661 119.914 -0.218 0.000 2.407 180 V HA -0.234 3.886 4.120 0.000 0.000 0.248 180 V C 3.018 179.069 176.094 -0.071 0.000 1.055 180 V CA 1.866 64.049 62.300 -0.194 0.000 1.049 180 V CB -1.040 30.646 31.823 -0.228 0.000 0.662 180 V HN 0.601 nan 8.190 nan 0.000 0.455 181 A N -0.070 122.644 122.820 -0.177 0.000 1.898 181 A HA -0.059 4.261 4.320 0.000 0.000 0.216 181 A C 2.441 180.106 177.584 0.136 0.000 1.181 181 A CA 1.874 53.926 52.037 0.025 0.000 0.620 181 A CB -0.766 17.956 19.000 -0.464 0.000 0.819 181 A HN 0.545 nan 8.150 nan 0.000 0.442 182 A N 0.062 122.883 122.820 0.001 0.000 1.883 182 A HA 0.098 4.418 4.320 0.000 0.000 0.217 182 A C 2.513 180.103 177.584 0.010 0.000 1.186 182 A CA 2.272 54.321 52.037 0.021 0.000 0.624 182 A CB -1.097 17.895 19.000 -0.012 0.000 0.822 182 A HN 1.116 nan 8.150 nan 0.000 0.444 183 A N -1.456 121.335 122.820 -0.048 0.000 1.940 183 A HA -0.050 4.270 4.320 0.000 0.000 0.219 183 A C 1.923 179.448 177.584 -0.099 0.000 1.176 183 A CA 1.587 53.558 52.037 -0.110 0.000 0.631 183 A CB -0.735 18.143 19.000 -0.204 0.000 0.814 183 A HN 0.463 nan 8.150 nan 0.000 0.446 184 F N -0.038 119.901 119.950 -0.017 0.000 2.234 184 F HA -0.084 4.443 4.527 0.000 0.000 0.299 184 F C 2.274 178.043 175.800 -0.051 0.000 1.087 184 F CA 1.500 59.477 58.000 -0.038 0.000 1.340 184 F CB -0.271 38.788 39.000 0.099 0.000 1.031 184 F HN 0.466 nan 8.300 nan 0.000 0.500 185 E N 0.053 120.356 120.200 0.171 0.000 2.077 185 E HA -0.265 4.085 4.350 0.000 0.000 0.193 185 E C 2.071 178.697 176.600 0.043 0.000 0.989 185 E CA 1.539 57.995 56.400 0.092 0.000 0.800 185 E CB -0.116 29.632 29.700 0.081 0.000 0.746 185 E HN 0.488 nan 8.360 nan 0.000 0.452 186 Q N -0.129 119.682 119.800 0.018 0.000 2.084 186 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 186 Q C 2.195 178.182 176.000 -0.022 0.000 0.978 186 Q CA 1.394 57.191 55.803 -0.010 0.000 0.844 186 Q CB -0.135 28.585 28.738 -0.031 0.000 0.898 186 Q HN 0.380 nan 8.270 nan 0.000 0.426 187 A N 0.828 123.625 122.820 -0.039 0.000 1.873 187 A HA -0.151 4.169 4.320 0.000 0.000 0.215 187 A C 2.039 179.609 177.584 -0.022 0.000 1.186 187 A CA 0.914 52.918 52.037 -0.055 0.000 0.616 187 A CB -0.725 18.201 19.000 -0.123 0.000 0.823 187 A HN 0.326 nan 8.150 nan 0.000 0.442 188 L N -0.472 120.757 121.223 0.011 0.000 2.042 188 L HA -0.193 4.147 4.340 0.000 0.000 0.210 188 L C 2.779 179.644 176.870 -0.009 0.000 1.076 188 L CA 2.040 56.890 54.840 0.017 0.000 0.749 188 L CB -0.679 41.401 42.059 0.035 0.000 0.893 188 L HN 0.421 nan 8.230 nan 0.000 0.432 189 T N -1.316 113.235 114.554 -0.005 0.000 2.674 189 T HA -0.283 4.067 4.350 0.000 0.000 0.265 189 T C 1.739 176.432 174.700 -0.012 0.000 1.039 189 T CA 1.453 63.548 62.100 -0.008 0.000 1.150 189 T CB -0.163 68.705 68.868 0.001 0.000 0.864 189 T HN 0.362 nan 8.240 nan 0.000 0.427 190 Q N 0.172 119.966 119.800 -0.010 0.000 2.030 190 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 190 Q C 2.438 178.421 176.000 -0.028 0.000 0.986 190 Q CA 1.462 57.262 55.803 -0.004 0.000 0.843 190 Q CB -0.398 28.340 28.738 -0.000 0.000 0.904 190 Q HN 0.338 nan 8.270 nan 0.000 0.420 191 V N 0.332 120.215 119.914 -0.052 0.000 2.515 191 V HA -0.221 3.899 4.120 0.000 0.000 0.250 191 V C 1.980 177.943 176.094 -0.219 0.000 1.058 191 V CA 2.240 64.469 62.300 -0.120 0.000 1.064 191 V CB -0.468 31.305 31.823 -0.083 0.000 0.675 191 V HN 0.552 nan 8.190 nan 0.000 0.461 192 T N -0.503 113.963 114.554 -0.147 0.000 2.674 192 T HA -0.201 4.149 4.350 0.000 0.000 0.265 192 T C 1.849 176.435 174.700 -0.190 0.000 1.039 192 T CA 2.168 64.163 62.100 -0.176 0.000 1.150 192 T CB -0.590 68.208 68.868 -0.117 0.000 0.864 192 T HN 0.570 nan 8.240 nan 0.000 0.427 193 T N 2.364 116.876 114.554 -0.070 0.000 2.653 193 T HA -0.181 4.169 4.350 0.000 0.000 0.268 193 T C 1.924 176.640 174.700 0.027 0.000 1.035 193 T CA 1.653 63.789 62.100 0.061 0.000 1.154 193 T CB -0.424 68.521 68.868 0.129 0.000 0.862 193 T HN 0.580 nan 8.240 nan 0.000 0.441 194 E N 0.492 120.666 120.200 -0.044 0.000 2.150 194 E HA -0.002 4.348 4.350 0.000 0.000 0.193 194 E C 2.241 178.706 176.600 -0.226 0.000 0.985 194 E CA 0.673 57.051 56.400 -0.037 0.000 0.814 194 E CB -0.225 29.506 29.700 0.052 0.000 0.752 194 E HN 0.427 nan 8.360 nan 0.000 0.466 195 L N 0.381 121.322 121.223 -0.471 0.000 2.072 195 L HA -0.129 4.211 4.340 0.000 0.000 0.205 195 L C 2.412 179.201 176.870 -0.134 0.000 1.079 195 L CA 0.473 55.092 54.840 -0.367 0.000 0.752 195 L CB -0.236 41.589 42.059 -0.389 0.000 0.906 195 L HN 0.042 nan 8.230 nan 0.000 0.436 196 V N 0.285 119.925 119.914 -0.457 0.000 2.233 196 V HA -0.256 3.864 4.120 0.000 0.000 0.247 196 V C 2.648 178.330 176.094 -0.688 0.000 1.050 196 V CA 2.209 64.029 62.300 -0.799 0.000 1.010 196 V CB -1.378 29.800 31.823 -1.076 0.000 0.637 196 V HN 0.566 nan 8.190 nan 0.000 0.444 197 G N -1.484 106.708 108.800 -1.014 0.000 2.476 197 G HA2 -0.367 3.593 3.960 0.000 0.000 0.218 197 G HA3 -0.367 3.593 3.960 0.000 0.000 0.218 197 G C 1.397 176.152 174.900 -0.242 0.000 1.164 197 G CA 1.113 45.587 45.100 -1.043 0.000 0.768 197 G HN 0.662 nan 8.290 nan 0.000 0.560 198 W N 1.689 122.908 121.300 -0.135 0.000 2.355 198 W HA -0.082 4.578 4.660 -0.000 0.000 0.309 198 W C 2.754 179.287 176.519 0.024 0.000 1.206 198 W CA 2.331 59.698 57.345 0.037 0.000 1.284 198 W CB -0.373 29.235 29.460 0.247 0.000 1.145 198 W HN 0.142 nan 8.180 nan 0.000 0.502 199 T N 1.829 116.508 114.554 0.208 0.000 2.684 199 T HA -0.250 4.100 4.350 0.000 0.000 0.267 199 T C 1.885 176.599 174.700 0.023 0.000 1.036 199 T CA 1.943 64.067 62.100 0.040 0.000 1.148 199 T CB -0.685 68.428 68.868 0.409 0.000 0.863 199 T HN 0.159 nan 8.240 nan 0.000 0.436 200 L N 0.026 121.305 121.223 0.094 0.000 1.976 200 L HA -0.067 4.273 4.340 0.000 0.000 0.209 200 L C 2.520 179.448 176.870 0.097 0.000 1.071 200 L CA 1.442 56.370 54.840 0.146 0.000 0.746 200 L CB -0.542 41.483 42.059 -0.057 0.000 0.890 200 L HN 0.222 nan 8.230 nan 0.000 0.432 201 I N -0.756 119.791 120.570 -0.039 0.000 2.286 201 I HA -0.267 3.903 4.170 0.000 0.000 0.248 201 I C 2.416 178.443 176.117 -0.150 0.000 1.115 201 I CA 1.496 62.778 61.300 -0.030 0.000 1.392 201 I CB -0.339 37.669 38.000 0.012 0.000 1.065 201 I HN 0.257 nan 8.210 nan 0.000 0.418 202 T N -0.108 114.232 114.554 -0.356 0.000 2.896 202 T HA -0.010 4.340 4.350 0.000 0.000 0.263 202 T C 1.958 176.299 174.700 -0.599 0.000 1.050 202 T CA 1.093 62.874 62.100 -0.531 0.000 1.140 202 T CB -0.538 67.748 68.868 -0.970 0.000 0.877 202 T HN 0.533 nan 8.240 nan 0.000 0.457 203 G N 1.177 109.547 108.800 -0.717 0.000 2.446 203 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 203 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 203 G C 1.527 175.863 174.900 -0.940 0.000 1.168 203 G CA 1.221 45.510 45.100 -1.352 0.000 0.771 203 G HN 0.441 nan 8.290 nan 0.000 0.551 204 Q N 0.112 119.809 119.800 -0.171 0.000 2.119 204 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 204 Q C 2.560 178.535 176.000 -0.042 0.000 0.972 204 Q CA 1.519 57.386 55.803 0.106 0.000 0.847 204 Q CB -0.219 28.673 28.738 0.257 0.000 0.903 204 Q HN 0.639 nan 8.270 nan 0.000 0.433 205 Q N -0.473 119.257 119.800 -0.118 0.000 2.364 205 Q HA -0.136 4.204 4.340 0.000 0.000 0.207 205 Q C 1.054 176.971 176.000 -0.139 0.000 0.970 205 Q CA 1.207 56.949 55.803 -0.102 0.000 0.888 205 Q CB 0.109 28.781 28.738 -0.110 0.000 0.951 205 Q HN 0.435 nan 8.270 nan 0.000 0.469 206 D N -0.203 120.053 120.400 -0.241 0.000 2.183 206 D HA -0.079 4.561 4.640 0.000 0.000 0.205 206 D C 1.752 177.990 176.300 -0.103 0.000 0.962 206 D CA 1.158 55.036 54.000 -0.203 0.000 0.849 206 D CB 0.187 40.816 40.800 -0.285 0.000 0.978 206 D HN 0.164 nan 8.370 nan 0.000 0.488 207 S N -1.057 114.596 115.700 -0.080 0.000 2.593 207 S HA 0.033 4.503 4.470 0.000 0.000 0.217 207 S C 1.428 176.055 174.600 0.045 0.000 0.966 207 S CA -0.030 58.195 58.200 0.041 0.000 0.914 207 S CB -0.040 63.248 63.200 0.145 0.000 0.776 207 S HN 0.196 nan 8.310 nan 0.000 0.523 208 Q N 1.892 121.703 119.800 0.018 0.000 2.280 208 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 208 Q C 0.484 176.482 176.000 -0.003 0.000 0.903 208 Q CA 0.229 56.045 55.803 0.022 0.000 0.948 208 Q CB 0.462 29.215 28.738 0.026 0.000 1.058 208 Q HN 0.805 nan 8.270 nan 0.000 0.493 209 T N 0.000 114.540 114.554 -0.024 0.000 3.816 209 T HA 0.000 4.350 4.350 0.000 0.000 0.228 209 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 209 T CB 0.000 68.837 68.868 -0.052 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658