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 3gpj_1_M DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.770 174.700 0.117 0.000 1.109 -8 T CA 0.000 62.176 62.100 0.126 0.000 1.349 -8 T CB 0.000 68.922 68.868 0.090 0.000 0.612 -7 Q N 2.235 122.148 119.800 0.189 0.000 2.990 -7 Q HA 0.822 5.162 4.340 -0.000 0.000 0.255 -7 Q C -0.925 174.925 176.000 -0.250 0.000 1.040 -7 Q CA -1.235 54.581 55.803 0.021 0.000 0.897 -7 Q CB 1.459 30.225 28.738 0.048 0.000 1.429 -7 Q HN 0.597 nan 8.270 nan 0.000 0.497 -6 Q N -0.793 118.731 119.800 -0.459 0.000 2.281 -6 Q HA 0.511 4.851 4.340 -0.000 0.000 0.263 -6 Q C -2.824 172.771 176.000 -0.674 0.000 0.989 -6 Q CA -2.115 53.220 55.803 -0.780 0.000 0.852 -6 Q CB 1.996 30.486 28.738 -0.414 0.000 1.337 -6 Q HN 0.395 nan 8.270 nan 0.000 0.418 -5 P HA 0.005 nan 4.420 nan 0.000 0.268 -5 P C -0.322 176.818 177.300 -0.267 0.000 1.208 -5 P CA -0.121 62.684 63.100 -0.491 0.000 0.777 -5 P CB 1.131 32.535 31.700 -0.493 0.000 0.875 -4 I N 0.418 120.919 120.570 -0.115 0.000 3.809 -4 I HA 0.086 4.256 4.170 -0.000 0.000 0.245 -4 I C 0.689 176.837 176.117 0.052 0.000 1.119 -4 I CA 0.359 61.618 61.300 -0.068 0.000 1.597 -4 I CB -0.587 37.430 38.000 0.028 0.000 1.605 -4 I HN 0.014 nan 8.210 nan 0.000 0.441 -3 V N 3.374 123.402 119.914 0.189 0.000 2.465 -3 V HA 0.465 4.585 4.120 -0.000 0.000 0.279 -3 V C 0.186 176.390 176.094 0.183 0.000 1.045 -3 V CA -0.088 62.382 62.300 0.282 0.000 0.938 -3 V CB 0.961 33.003 31.823 0.364 0.000 0.986 -3 V HN 0.655 nan 8.190 nan 0.000 0.467 -2 T N 1.733 116.391 114.554 0.174 0.000 2.901 -2 T HA 0.838 5.188 4.350 -0.000 0.000 0.293 -2 T C -0.064 174.732 174.700 0.160 0.000 1.084 -2 T CA -0.294 61.897 62.100 0.152 0.000 1.008 -2 T CB 2.030 70.971 68.868 0.122 0.000 1.170 -2 T HN 0.861 nan 8.240 nan 0.000 0.509 2 S N 0.195 116.007 115.700 0.187 0.000 2.574 2 S HA 0.289 4.759 4.470 -0.000 0.000 0.302 2 S C -0.321 174.364 174.600 0.142 0.000 1.270 2 S CA 0.022 58.329 58.200 0.178 0.000 1.040 2 S CB -0.036 63.271 63.200 0.180 0.000 0.767 2 S HN 0.692 nan 8.310 nan 0.000 0.494 3 V N 4.441 124.440 119.914 0.142 0.000 2.524 3 V HA 0.446 4.566 4.120 -0.000 0.000 0.297 3 V C -0.029 176.135 176.094 0.116 0.000 1.035 3 V CA -0.641 61.734 62.300 0.124 0.000 0.867 3 V CB 1.066 32.970 31.823 0.135 0.000 1.004 3 V HN 0.791 nan 8.190 nan 0.000 0.426 4 I N 2.729 123.350 120.570 0.085 0.000 2.562 4 I HA 1.039 5.209 4.170 -0.000 0.000 0.301 4 I C -0.161 175.995 176.117 0.065 0.000 1.003 4 I CA -0.352 60.989 61.300 0.069 0.000 1.127 4 I CB 2.381 40.403 38.000 0.038 0.000 1.304 4 I HN 0.677 nan 8.210 nan 0.000 0.446 5 S N 5.877 121.615 115.700 0.063 0.000 2.552 5 S HA 0.754 5.224 4.470 -0.000 0.000 0.272 5 S C -0.775 173.856 174.600 0.051 0.000 1.150 5 S CA -0.909 57.329 58.200 0.063 0.000 0.849 5 S CB 1.768 65.012 63.200 0.074 0.000 1.113 5 S HN 1.092 nan 8.310 nan 0.000 0.458 6 M N 0.076 119.711 119.600 0.059 0.000 2.843 6 M HA 0.737 5.217 4.480 -0.000 0.000 0.273 6 M C -2.168 174.174 176.300 0.070 0.000 1.286 6 M CA -0.949 54.381 55.300 0.050 0.000 0.807 6 M CB 2.062 34.694 32.600 0.053 0.000 1.684 6 M HN 0.809 nan 8.290 nan 0.000 0.458 7 K N 0.321 120.752 120.400 0.051 0.000 2.375 7 K HA 0.705 5.025 4.320 -0.000 0.000 0.249 7 K C -1.763 174.884 176.600 0.079 0.000 0.942 7 K CA -0.725 55.575 56.287 0.022 0.000 0.806 7 K CB 1.895 34.354 32.500 -0.068 0.000 1.227 7 K HN 0.757 nan 8.250 nan 0.000 0.430 8 Y N -1.709 118.589 120.300 -0.002 0.000 2.833 8 Y HA 0.359 4.909 4.550 0.000 0.000 0.323 8 Y C -0.644 175.255 175.900 -0.002 0.000 1.220 8 Y CA -1.574 56.524 58.100 -0.002 0.000 1.174 8 Y CB -0.310 38.151 38.460 0.001 0.000 1.404 8 Y HN 0.687 nan 8.280 nan 0.000 0.607 9 D N 1.359 121.862 120.400 0.171 0.000 2.383 9 D HA -0.088 4.552 4.640 -0.000 0.000 0.275 9 D C 0.768 177.026 176.300 -0.070 0.000 1.344 9 D CA 0.424 54.456 54.000 0.052 0.000 0.984 9 D CB -0.546 40.325 40.800 0.118 0.000 1.104 9 D HN 0.763 nan 8.370 nan 0.000 0.524 10 N N 1.525 120.206 118.700 -0.031 0.000 1.763 10 N HA -0.289 4.451 4.740 -0.000 0.000 0.220 10 N C 0.514 176.013 175.510 -0.019 0.000 1.280 10 N CA 1.880 54.919 53.050 -0.018 0.000 0.885 10 N CB -0.874 37.605 38.487 -0.013 0.000 1.341 10 N HN 0.589 nan 8.380 nan 0.000 0.667 11 G N -1.330 106.696 108.800 -1.290 0.000 3.247 11 G HA2 0.672 4.632 3.960 -0.000 0.000 0.199 11 G HA3 0.672 4.632 3.960 -0.000 0.000 0.199 11 G C -0.776 173.607 174.900 -0.861 0.000 1.172 11 G CA -0.010 44.592 45.100 -0.829 0.000 0.844 11 G HN 0.775 nan 8.290 nan 0.000 0.619 12 V N -2.286 117.477 119.914 -0.252 0.000 3.078 12 V HA 0.718 4.838 4.120 -0.000 0.000 0.311 12 V C -0.012 176.227 176.094 0.242 0.000 1.138 12 V CA -0.784 61.527 62.300 0.019 0.000 1.007 12 V CB 1.752 33.581 31.823 0.008 0.000 1.045 12 V HN 0.709 nan 8.190 nan 0.000 0.432 13 I N 0.966 121.666 120.570 0.217 0.000 4.228 13 I HA 0.453 4.623 4.170 -0.000 0.000 0.298 13 I C 0.029 176.203 176.117 0.094 0.000 1.206 13 I CA 0.381 61.773 61.300 0.155 0.000 1.322 13 I CB 0.961 39.038 38.000 0.129 0.000 1.411 13 I HN 0.508 nan 8.210 nan 0.000 0.454 14 I N 0.392 120.965 120.570 0.005 0.000 2.913 14 I HA 0.722 4.892 4.170 -0.000 0.000 0.302 14 I C -1.029 175.103 176.117 0.025 0.000 1.246 14 I CA -0.842 60.466 61.300 0.012 0.000 1.010 14 I CB 2.448 40.439 38.000 -0.014 0.000 1.259 14 I HN 0.071 nan 8.210 nan 0.000 0.434 15 A N 3.149 126.002 122.820 0.055 0.000 2.621 15 A HA 0.661 4.981 4.320 -0.000 0.000 0.413 15 A C -1.837 175.805 177.584 0.097 0.000 0.733 15 A CA -0.173 51.915 52.037 0.086 0.000 0.506 15 A CB -0.487 18.603 19.000 0.149 0.000 2.054 15 A HN 2.047 nan 8.150 nan 0.000 0.439 16 A N 0.718 123.623 122.820 0.143 0.000 2.565 16 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 16 A C -0.723 176.977 177.584 0.194 0.000 1.062 16 A CA 0.221 52.339 52.037 0.136 0.000 0.723 16 A CB 0.919 19.992 19.000 0.122 0.000 1.282 16 A HN 2.208 nan 8.150 nan 0.000 0.400 17 D N 2.538 123.044 120.400 0.177 0.000 2.736 17 D HA 0.299 4.939 4.640 -0.000 0.000 0.228 17 D C 1.145 177.548 176.300 0.173 0.000 1.077 17 D CA 1.118 55.247 54.000 0.215 0.000 1.096 17 D CB -1.031 39.865 40.800 0.159 0.000 1.138 17 D HN 1.621 nan 8.370 nan 0.000 0.461 18 T N -1.630 112.958 114.554 0.057 0.000 13.950 18 T HA -0.394 3.956 4.350 -0.000 0.000 0.419 18 T C 0.446 175.177 174.700 0.052 0.000 1.441 18 T CA 0.680 62.812 62.100 0.052 0.000 2.339 18 T CB -1.666 67.237 68.868 0.058 0.000 2.770 18 T HN 0.524 nan 8.240 nan 0.000 0.374 19 L N 4.048 125.357 121.223 0.143 0.000 2.613 19 L HA 0.438 4.778 4.340 -0.000 0.000 0.304 19 L C 0.987 177.961 176.870 0.173 0.000 1.266 19 L CA 1.417 56.347 54.840 0.150 0.000 0.868 19 L CB -0.219 41.920 42.059 0.133 0.000 1.111 19 L HN 1.201 nan 8.230 nan 0.000 0.515 20 G N 3.707 112.635 108.800 0.213 0.000 3.114 20 G HA2 0.490 4.450 3.960 -0.000 0.000 0.320 20 G HA3 0.490 4.450 3.960 -0.000 0.000 0.320 20 G C -0.576 174.457 174.900 0.222 0.000 1.453 20 G CA -0.304 44.964 45.100 0.279 0.000 1.084 20 G HN 0.742 nan 8.290 nan 0.000 0.516 21 S N 0.556 116.356 115.700 0.166 0.000 2.603 21 S HA 0.364 4.834 4.470 -0.000 0.000 0.268 21 S C -0.751 173.959 174.600 0.184 0.000 1.317 21 S CA -0.156 58.117 58.200 0.123 0.000 1.012 21 S CB 1.212 64.471 63.200 0.098 0.000 0.926 21 S HN 0.603 nan 8.310 nan 0.000 0.539 22 Y N 0.917 121.198 120.300 -0.031 0.000 2.513 22 Y HA 0.475 5.025 4.550 -0.000 0.000 0.341 22 Y C 0.498 176.378 175.900 -0.032 0.000 1.075 22 Y CA 0.613 58.695 58.100 -0.030 0.000 1.190 22 Y CB -0.326 38.084 38.460 -0.082 0.000 1.111 22 Y HN 1.047 nan 8.280 nan 0.000 0.644 23 G N 1.442 110.185 108.800 -0.094 0.000 2.496 23 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.243 23 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.243 23 G C 0.899 175.789 174.900 -0.016 0.000 1.176 23 G CA 0.144 45.184 45.100 -0.101 0.000 0.940 23 G HN 1.043 nan 8.290 nan 0.000 0.573 24 S N -0.386 115.309 115.700 -0.009 0.000 2.562 24 S HA 0.384 4.854 4.470 -0.000 0.000 0.221 24 S C 1.112 175.723 174.600 0.017 0.000 0.975 24 S CA 1.253 59.457 58.200 0.006 0.000 0.918 24 S CB 0.260 63.460 63.200 0.000 0.000 0.772 24 S HN 1.613 nan 8.310 nan 0.000 0.531 25 L N 3.213 124.458 121.223 0.036 0.000 2.385 25 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 25 L C -0.260 176.616 176.870 0.010 0.000 1.106 25 L CA -0.423 54.435 54.840 0.030 0.000 0.856 25 L CB -0.178 41.919 42.059 0.064 0.000 1.186 25 L HN 0.256 nan 8.230 nan 0.000 0.453 26 L N 6.513 127.731 121.223 -0.008 0.000 2.382 26 L HA 0.191 4.531 4.340 -0.000 0.000 0.259 26 L C 1.615 178.435 176.870 -0.083 0.000 1.291 26 L CA 0.041 54.876 54.840 -0.009 0.000 1.176 26 L CB -0.632 41.438 42.059 0.019 0.000 1.373 26 L HN 0.777 nan 8.230 nan 0.000 0.426 27 R N 1.913 122.293 120.500 -0.199 0.000 2.062 27 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 27 R C -0.053 175.881 176.300 -0.610 0.000 1.128 27 R CA 1.110 56.898 56.100 -0.521 0.000 0.960 27 R CB 0.273 30.038 30.300 -0.892 0.000 0.855 27 R HN 0.245 nan 8.270 nan 0.000 0.432 28 F N -0.363 119.607 119.950 0.034 0.000 2.458 28 F HA 0.327 4.854 4.527 0.000 0.000 0.336 28 F C 0.342 176.169 175.800 0.044 0.000 1.114 28 F CA -0.942 57.075 58.000 0.029 0.000 0.987 28 F CB 1.831 40.848 39.000 0.028 0.000 1.130 28 F HN -0.089 nan 8.300 nan 0.000 0.458 29 N N 0.554 119.383 118.700 0.215 0.000 2.184 29 N HA 0.146 4.886 4.740 -0.000 0.000 0.206 29 N C 1.422 177.004 175.510 0.121 0.000 1.151 29 N CA 0.104 53.239 53.050 0.142 0.000 0.878 29 N CB 0.631 39.175 38.487 0.096 0.000 1.014 29 N HN 0.825 nan 8.380 nan 0.000 0.512 30 G N -0.044 108.830 108.800 0.124 0.000 3.502 30 G HA2 0.152 4.112 3.960 -0.000 0.000 0.267 30 G HA3 0.152 4.112 3.960 -0.000 0.000 0.267 30 G C -0.100 174.848 174.900 0.080 0.000 1.090 30 G CA -0.147 45.003 45.100 0.084 0.000 0.795 30 G HN -0.014 nan 8.290 nan 0.000 0.535 31 V N 1.422 121.399 119.914 0.105 0.000 2.446 31 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 31 V C 0.184 176.342 176.094 0.106 0.000 1.030 31 V CA -0.393 61.964 62.300 0.096 0.000 1.033 31 V CB 0.947 32.844 31.823 0.124 0.000 0.993 31 V HN 0.350 nan 8.190 nan 0.000 0.477 32 E N 5.247 125.507 120.200 0.099 0.000 2.167 32 E HA 0.282 4.632 4.350 -0.000 0.000 0.284 32 E C 0.549 177.230 176.600 0.135 0.000 1.016 32 E CA -0.099 56.383 56.400 0.136 0.000 0.817 32 E CB 0.680 30.466 29.700 0.142 0.000 1.080 32 E HN 0.504 nan 8.360 nan 0.000 0.397 33 R N 4.028 124.617 120.500 0.148 0.000 2.509 33 R HA 0.296 4.636 4.340 -0.000 0.000 0.300 33 R C -0.226 176.160 176.300 0.144 0.000 0.985 33 R CA -0.152 56.028 56.100 0.135 0.000 1.092 33 R CB 0.342 30.719 30.300 0.129 0.000 1.237 33 R HN 0.393 nan 8.270 nan 0.000 0.546 34 L N 2.027 123.364 121.223 0.190 0.000 2.301 34 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 34 L C -0.806 176.242 176.870 0.296 0.000 1.022 34 L CA -0.901 54.069 54.840 0.215 0.000 0.854 34 L CB 1.351 43.502 42.059 0.152 0.000 1.226 34 L HN -0.063 nan 8.230 nan 0.000 0.429 35 I N 5.786 126.474 120.570 0.197 0.000 2.304 35 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 35 I C -2.203 174.005 176.117 0.152 0.000 1.018 35 I CA -1.868 59.521 61.300 0.148 0.000 1.260 35 I CB 1.182 39.236 38.000 0.091 0.000 1.390 35 I HN 0.274 nan 8.210 nan 0.000 0.475 36 P HA 0.284 nan 4.420 nan 0.000 0.293 36 P C -0.865 176.466 177.300 0.052 0.000 1.300 36 P CA -0.447 62.725 63.100 0.121 0.000 0.792 36 P CB 1.200 32.971 31.700 0.119 0.000 0.925 37 V N 4.224 124.168 119.914 0.050 0.000 2.294 37 V HA 0.594 4.714 4.120 -0.000 0.000 0.272 37 V C 1.024 177.124 176.094 0.010 0.000 1.027 37 V CA 0.707 63.019 62.300 0.020 0.000 0.823 37 V CB 0.020 31.857 31.823 0.023 0.000 1.030 37 V HN 1.015 nan 8.190 nan 0.000 0.457 38 G N 5.704 114.502 108.800 -0.003 0.000 2.509 38 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.259 38 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.259 38 G C -0.106 174.799 174.900 0.008 0.000 1.169 38 G CA 0.409 45.506 45.100 -0.005 0.000 0.953 38 G HN 1.131 nan 8.290 nan 0.000 0.563 39 D N -0.830 119.576 120.400 0.011 0.000 2.914 39 D HA 0.283 4.923 4.640 -0.000 0.000 0.349 39 D C 0.360 176.675 176.300 0.027 0.000 1.540 39 D CA 0.427 54.443 54.000 0.027 0.000 0.778 39 D CB -1.211 39.601 40.800 0.020 0.000 1.213 39 D HN 0.942 nan 8.370 nan 0.000 0.451 40 N N -1.227 117.484 118.700 0.017 0.000 2.039 40 N HA 0.095 4.835 4.740 -0.000 0.000 0.228 40 N C -0.873 174.640 175.510 0.005 0.000 1.369 40 N CA -0.502 52.551 53.050 0.005 0.000 0.806 40 N CB 1.078 39.550 38.487 -0.025 0.000 1.190 40 N HN -0.076 nan 8.380 nan 0.000 0.506 41 T N 0.887 115.458 114.554 0.028 0.000 3.172 41 T HA 0.340 4.690 4.350 -0.000 0.000 0.320 41 T C -1.308 173.442 174.700 0.084 0.000 1.085 41 T CA -0.420 61.706 62.100 0.042 0.000 1.052 41 T CB 2.698 71.568 68.868 0.003 0.000 1.107 41 T HN -0.063 nan 8.240 nan 0.000 0.458 42 V N 3.085 123.067 119.914 0.112 0.000 2.588 42 V HA 0.578 4.698 4.120 -0.000 0.000 0.304 42 V C -0.445 175.731 176.094 0.137 0.000 1.042 42 V CA -0.786 61.598 62.300 0.139 0.000 0.877 42 V CB 2.093 34.004 31.823 0.146 0.000 0.996 42 V HN 0.737 nan 8.190 nan 0.000 0.425 43 V N 3.841 123.837 119.914 0.136 0.000 2.328 43 V HA 0.632 4.752 4.120 -0.000 0.000 0.278 43 V C 0.755 176.922 176.094 0.121 0.000 1.021 43 V CA -0.296 62.081 62.300 0.129 0.000 0.838 43 V CB 1.597 33.486 31.823 0.110 0.000 0.999 43 V HN 0.970 nan 8.190 nan 0.000 0.447 44 G N 5.713 114.583 108.800 0.116 0.000 2.325 44 G HA2 0.692 4.652 3.960 -0.000 0.000 0.298 44 G HA3 0.692 4.652 3.960 -0.000 0.000 0.298 44 G C -0.721 174.235 174.900 0.094 0.000 1.134 44 G CA -0.336 44.829 45.100 0.108 0.000 0.876 44 G HN 0.618 nan 8.290 nan 0.000 0.452 45 I N 1.781 122.408 120.570 0.095 0.000 2.509 45 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 45 I C 0.144 176.323 176.117 0.103 0.000 1.020 45 I CA -0.721 60.629 61.300 0.083 0.000 1.088 45 I CB 2.419 40.465 38.000 0.077 0.000 1.267 45 I HN 0.577 nan 8.210 nan 0.000 0.430 46 S N 3.513 119.275 115.700 0.104 0.000 2.599 46 S HA 1.017 5.487 4.470 -0.000 0.000 0.294 46 S C -0.173 174.515 174.600 0.146 0.000 1.094 46 S CA -0.099 58.181 58.200 0.134 0.000 0.931 46 S CB 2.386 65.677 63.200 0.152 0.000 1.093 46 S HN 1.321 nan 8.310 nan 0.000 0.488 47 G N 1.177 110.084 108.800 0.179 0.000 2.337 47 G HA2 0.016 3.976 3.960 -0.000 0.000 0.197 47 G HA3 0.016 3.976 3.960 -0.000 0.000 0.197 47 G C -1.120 173.903 174.900 0.205 0.000 1.238 47 G CA -0.234 45.004 45.100 0.231 0.000 1.119 47 G HN 1.081 nan 8.290 nan 0.000 0.514 48 D N 0.792 121.330 120.400 0.230 0.000 2.401 48 D HA 0.352 4.992 4.640 -0.000 0.000 0.254 48 D C 1.994 178.380 176.300 0.143 0.000 1.192 48 D CA -0.361 53.736 54.000 0.161 0.000 0.885 48 D CB 0.279 41.173 40.800 0.157 0.000 1.147 48 D HN 0.346 nan 8.370 nan 0.000 0.478 49 I N 2.944 123.593 120.570 0.133 0.000 2.226 49 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 49 I C 2.442 178.616 176.117 0.095 0.000 1.100 49 I CA 1.107 62.477 61.300 0.116 0.000 1.374 49 I CB -1.620 36.453 38.000 0.121 0.000 1.057 49 I HN 0.595 nan 8.210 nan 0.000 0.413 50 S N 1.044 116.798 115.700 0.090 0.000 2.374 50 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 50 S C 1.634 176.293 174.600 0.099 0.000 1.037 50 S CA 1.744 59.990 58.200 0.076 0.000 1.024 50 S CB -0.516 62.722 63.200 0.063 0.000 0.861 50 S HN 0.370 nan 8.310 nan 0.000 0.456 51 D N 1.078 121.544 120.400 0.110 0.000 2.178 51 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 51 D C 1.891 178.284 176.300 0.155 0.000 0.974 51 D CA 1.205 55.285 54.000 0.133 0.000 0.841 51 D CB -0.444 40.435 40.800 0.131 0.000 0.953 51 D HN 0.539 nan 8.370 nan 0.000 0.478 52 M N 0.310 119.984 119.600 0.123 0.000 2.117 52 M HA -0.222 4.258 4.480 -0.000 0.000 0.262 52 M C 1.792 178.146 176.300 0.090 0.000 1.065 52 M CA 1.492 56.853 55.300 0.102 0.000 1.114 52 M CB 0.016 32.674 32.600 0.097 0.000 1.361 52 M HN -0.075 nan 8.290 nan 0.000 0.408 53 Q N -1.103 118.750 119.800 0.088 0.000 2.124 53 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 53 Q C 1.963 178.008 176.000 0.075 0.000 0.977 53 Q CA 2.062 57.904 55.803 0.065 0.000 0.850 53 Q CB -0.550 28.219 28.738 0.052 0.000 0.901 53 Q HN 0.722 nan 8.270 nan 0.000 0.429 54 H N 0.745 119.831 119.070 0.027 0.000 2.353 54 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 54 H C 1.726 177.072 175.328 0.030 0.000 1.090 54 H CA 1.527 57.590 56.048 0.026 0.000 1.327 54 H CB -0.047 29.731 29.762 0.027 0.000 1.383 54 H HN 0.150 nan 8.280 nan 0.000 0.508 55 I N 0.078 120.640 120.570 -0.014 0.000 2.676 55 I HA -0.146 4.024 4.170 -0.000 0.000 0.259 55 I C 2.372 178.462 176.117 -0.044 0.000 1.194 55 I CA 1.030 62.302 61.300 -0.048 0.000 1.473 55 I CB -0.247 37.772 38.000 0.032 0.000 1.096 55 I HN 0.440 nan 8.210 nan 0.000 0.443 56 E N 1.038 121.223 120.200 -0.024 0.000 2.047 56 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 56 E C 2.335 178.910 176.600 -0.042 0.000 0.987 56 E CA 0.963 57.355 56.400 -0.012 0.000 0.799 56 E CB 0.079 29.780 29.700 0.003 0.000 0.752 56 E HN 0.294 nan 8.360 nan 0.000 0.449 57 R N 0.449 120.903 120.500 -0.077 0.000 2.080 57 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 57 R C 2.533 178.774 176.300 -0.098 0.000 1.137 57 R CA 1.233 57.281 56.100 -0.088 0.000 0.943 57 R CB -0.265 29.973 30.300 -0.104 0.000 0.846 57 R HN 0.185 nan 8.270 nan 0.000 0.431 58 L N 0.612 121.747 121.223 -0.146 0.000 2.013 58 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 58 L C 2.498 179.371 176.870 0.005 0.000 1.073 58 L CA 1.489 56.300 54.840 -0.047 0.000 0.753 58 L CB -0.620 41.445 42.059 0.009 0.000 0.890 58 L HN 0.329 nan 8.230 nan 0.000 0.432 59 L N -0.378 120.851 121.223 0.010 0.000 2.017 59 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 59 L C 2.699 179.543 176.870 -0.044 0.000 1.073 59 L CA 1.497 56.340 54.840 0.006 0.000 0.745 59 L CB -0.486 41.587 42.059 0.024 0.000 0.894 59 L HN 0.221 nan 8.230 nan 0.000 0.432 60 K N -0.185 120.186 120.400 -0.047 0.000 2.103 60 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 60 K C 1.728 178.274 176.600 -0.091 0.000 1.048 60 K CA 1.526 57.776 56.287 -0.062 0.000 0.930 60 K CB -0.182 32.286 32.500 -0.052 0.000 0.716 60 K HN 0.293 nan 8.250 nan 0.000 0.444 61 D N 1.171 121.515 120.400 -0.094 0.000 2.097 61 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 61 D C 1.843 178.035 176.300 -0.180 0.000 0.989 61 D CA 0.779 54.706 54.000 -0.122 0.000 0.827 61 D CB -0.283 40.462 40.800 -0.091 0.000 0.966 61 D HN 0.093 nan 8.370 nan 0.000 0.456 62 L N 0.654 121.762 121.223 -0.192 0.000 2.129 62 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 62 L C 2.224 178.967 176.870 -0.212 0.000 1.087 62 L CA 0.846 55.528 54.840 -0.264 0.000 0.757 62 L CB 0.010 41.880 42.059 -0.315 0.000 0.896 62 L HN -0.059 nan 8.230 nan 0.000 0.434 63 V N -0.756 119.060 119.914 -0.164 0.000 2.283 63 V HA -0.260 3.860 4.120 -0.000 0.000 0.243 63 V C 2.498 178.471 176.094 -0.201 0.000 1.039 63 V CA 2.219 64.433 62.300 -0.143 0.000 1.016 63 V CB -0.410 31.355 31.823 -0.098 0.000 0.650 63 V HN 0.488 nan 8.190 nan 0.000 0.449 64 T N -0.481 113.930 114.554 -0.238 0.000 2.652 64 T HA -0.270 4.080 4.350 -0.000 0.000 0.267 64 T C 1.888 176.172 174.700 -0.694 0.000 1.039 64 T CA 1.993 63.878 62.100 -0.359 0.000 1.153 64 T CB -0.258 68.431 68.868 -0.299 0.000 0.863 64 T HN 0.455 nan 8.240 nan 0.000 0.428 65 E N 1.109 120.934 120.200 -0.625 0.000 2.118 65 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 65 E C 2.074 178.427 176.600 -0.412 0.000 0.992 65 E CA 1.189 57.198 56.400 -0.651 0.000 0.804 65 E CB -0.316 29.195 29.700 -0.314 0.000 0.741 65 E HN 0.392 nan 8.360 nan 0.000 0.458 66 N N -0.547 117.986 118.700 -0.280 0.000 2.223 66 N HA -0.108 4.631 4.740 -0.000 0.000 0.185 66 N C 1.420 176.864 175.510 -0.109 0.000 1.016 66 N CA 1.358 54.314 53.050 -0.157 0.000 0.863 66 N CB -0.246 38.171 38.487 -0.118 0.000 0.983 66 N HN 0.228 nan 8.380 nan 0.000 0.429 67 A N -0.580 122.149 122.820 -0.152 0.000 2.015 67 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 67 A C 0.719 178.353 177.584 0.084 0.000 1.163 67 A CA 0.635 52.642 52.037 -0.049 0.000 0.646 67 A CB -0.898 18.066 19.000 -0.061 0.000 0.806 67 A HN 0.411 nan 8.150 nan 0.000 0.448 68 Y N 0.679 120.960 120.300 -0.031 0.000 2.711 68 Y HA 0.024 4.574 4.550 0.000 0.000 0.359 68 Y C 1.044 176.928 175.900 -0.027 0.000 1.199 68 Y CA -0.624 57.459 58.100 -0.029 0.000 1.275 68 Y CB -1.909 36.531 38.460 -0.033 0.000 1.235 68 Y HN 0.281 nan 8.280 nan 0.000 0.472 69 L N -0.891 120.338 121.223 0.010 0.000 4.571 69 L HA -0.325 4.015 4.340 -0.000 0.000 0.547 69 L C 1.095 177.971 176.870 0.010 0.000 0.909 69 L CA 0.575 55.421 54.840 0.010 0.000 0.901 69 L CB -1.512 40.554 42.059 0.012 0.000 1.881 69 L HN 0.377 nan 8.230 nan 0.000 0.984 70 A N -0.313 122.511 122.820 0.007 0.000 2.594 70 A HA 0.413 4.733 4.320 -0.000 0.000 0.291 70 A C 0.960 178.545 177.584 0.001 0.000 1.374 70 A CA 1.108 53.146 52.037 0.002 0.000 1.025 70 A CB -0.115 18.882 19.000 -0.004 0.000 1.072 70 A HN 0.658 nan 8.150 nan 0.000 0.555 71 A N 2.361 125.215 122.820 0.057 0.000 1.868 71 A HA 0.667 4.987 4.320 -0.000 0.000 0.132 71 A C 1.269 178.910 177.584 0.096 0.000 1.440 71 A CA 0.858 52.921 52.037 0.044 0.000 2.235 71 A CB -1.081 17.928 19.000 0.016 0.000 2.253 71 A HN 2.301 nan 8.150 nan 0.000 1.206 75 E N 2.619 122.652 120.200 -0.278 0.000 2.222 75 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 75 E C -1.930 174.369 176.600 -0.501 0.000 0.982 75 E CA -1.735 54.299 56.400 -0.610 0.000 0.842 75 E CB 1.981 30.890 29.700 -1.318 0.000 1.144 75 E HN 0.250 nan 8.360 nan 0.000 0.397 76 P HA -0.179 nan 4.420 nan 0.000 0.215 76 P C 1.378 178.187 177.300 -0.819 0.000 1.153 76 P CA 1.764 64.541 63.100 -0.539 0.000 0.853 76 P CB 0.179 31.546 31.700 -0.555 0.000 0.788 77 S N -1.894 113.162 115.700 -1.073 0.000 2.402 77 S HA -0.252 4.218 4.470 -0.000 0.000 0.233 77 S C 1.795 176.326 174.600 -0.115 0.000 1.030 77 S CA 1.405 59.167 58.200 -0.729 0.000 1.003 77 S CB -1.809 61.149 63.200 -0.403 0.000 0.813 77 S HN 0.072 nan 8.310 nan 0.000 0.477 78 Y N 1.848 122.070 120.300 -0.130 0.000 2.184 78 Y HA 0.201 4.751 4.550 0.000 0.000 0.290 78 Y C 2.413 178.324 175.900 0.019 0.000 1.129 78 Y CA -0.460 57.621 58.100 -0.032 0.000 1.144 78 Y CB -1.167 37.260 38.460 -0.054 0.000 0.995 78 Y HN 0.228 nan 8.280 nan 0.000 0.513 79 I N -1.018 119.634 120.570 0.137 0.000 2.264 79 I HA -0.338 3.832 4.170 -0.000 0.000 0.248 79 I C 2.320 178.541 176.117 0.173 0.000 1.111 79 I CA 1.670 63.052 61.300 0.137 0.000 1.382 79 I CB -0.530 37.511 38.000 0.069 0.000 1.060 79 I HN 0.107 nan 8.210 nan 0.000 0.418 80 F N 2.015 121.979 119.950 0.025 0.000 2.060 80 F HA -0.242 4.285 4.527 -0.000 0.000 0.295 80 F C 2.546 178.413 175.800 0.113 0.000 1.120 80 F CA 1.961 60.023 58.000 0.103 0.000 1.205 80 F CB -0.202 38.942 39.000 0.240 0.000 0.986 80 F HN -0.094 nan 8.300 nan 0.000 0.470 81 E N -0.272 120.072 120.200 0.239 0.000 2.114 81 E HA -0.328 4.022 4.350 -0.000 0.000 0.199 81 E C 2.039 178.645 176.600 0.010 0.000 1.008 81 E CA 2.040 58.515 56.400 0.125 0.000 0.810 81 E CB -0.880 28.949 29.700 0.216 0.000 0.739 81 E HN 0.617 nan 8.360 nan 0.000 0.456 82 Y N 0.576 120.852 120.300 -0.040 0.000 2.070 82 Y HA -0.227 4.323 4.550 -0.000 0.000 0.280 82 Y C 1.992 177.827 175.900 -0.110 0.000 1.148 82 Y CA 2.037 60.104 58.100 -0.055 0.000 1.125 82 Y CB -0.687 37.755 38.460 -0.031 0.000 0.975 82 Y HN 0.060 nan 8.280 nan 0.000 0.492 83 L N -0.197 120.863 121.223 -0.270 0.000 2.013 83 L HA -0.306 4.034 4.340 -0.000 0.000 0.212 83 L C 2.808 179.418 176.870 -0.434 0.000 1.073 83 L CA 1.445 56.048 54.840 -0.395 0.000 0.753 83 L CB -1.238 40.665 42.059 -0.260 0.000 0.890 83 L HN 0.389 nan 8.230 nan 0.000 0.432 84 A N -0.325 122.165 122.820 -0.551 0.000 1.892 84 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 84 A C 2.346 179.784 177.584 -0.242 0.000 1.188 84 A CA 2.623 54.366 52.037 -0.491 0.000 0.631 84 A CB -1.079 17.564 19.000 -0.596 0.000 0.822 84 A HN 0.444 nan 8.150 nan 0.000 0.447 85 T N -0.265 114.165 114.554 -0.206 0.000 2.622 85 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 85 T C 1.887 176.508 174.700 -0.131 0.000 1.047 85 T CA 1.809 63.844 62.100 -0.109 0.000 1.159 85 T CB -0.726 68.094 68.868 -0.081 0.000 0.863 85 T HN 0.154 nan 8.240 nan 0.000 0.422 86 V N 1.811 121.553 119.914 -0.287 0.000 2.282 86 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 86 V C 2.647 178.647 176.094 -0.156 0.000 1.057 86 V CA 1.650 63.795 62.300 -0.259 0.000 1.032 86 V CB -0.638 30.939 31.823 -0.410 0.000 0.645 86 V HN 0.427 nan 8.190 nan 0.000 0.447 87 M N -1.211 118.290 119.600 -0.166 0.000 2.065 87 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 87 M C 2.222 178.490 176.300 -0.053 0.000 1.069 87 M CA 1.966 57.195 55.300 -0.118 0.000 1.110 87 M CB -1.386 31.123 32.600 -0.152 0.000 1.328 87 M HN 0.502 nan 8.290 nan 0.000 0.405 88 Y N 1.137 121.354 120.300 -0.137 0.000 2.274 88 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 88 Y C 2.422 178.276 175.900 -0.077 0.000 1.145 88 Y CA 1.542 59.584 58.100 -0.096 0.000 1.203 88 Y CB 0.001 38.415 38.460 -0.077 0.000 0.984 88 Y HN 0.361 nan 8.280 nan 0.000 0.533 89 Q N -0.407 119.340 119.800 -0.087 0.000 2.079 89 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 89 Q C 2.221 178.124 176.000 -0.162 0.000 0.974 89 Q CA 1.034 56.755 55.803 -0.136 0.000 0.840 89 Q CB -0.101 28.601 28.738 -0.060 0.000 0.898 89 Q HN 0.370 nan 8.270 nan 0.000 0.430 90 R N 1.228 121.651 120.500 -0.129 0.000 2.075 90 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 90 R C 1.142 177.361 176.300 -0.136 0.000 1.126 90 R CA 0.823 56.857 56.100 -0.109 0.000 0.963 90 R CB -0.654 29.596 30.300 -0.083 0.000 0.858 90 R HN 0.214 nan 8.270 nan 0.000 0.435 91 R N 1.732 122.124 120.500 -0.181 0.000 2.824 91 R HA 0.034 4.374 4.340 -0.000 0.000 0.240 91 R C 0.228 176.392 176.300 -0.227 0.000 1.548 91 R CA 0.408 56.393 56.100 -0.191 0.000 1.119 91 R CB -0.145 30.039 30.300 -0.194 0.000 1.189 91 R HN -0.114 nan 8.270 nan 0.000 0.596 92 M N 2.119 121.677 119.600 -0.071 0.000 2.637 92 M HA 0.141 4.621 4.480 -0.000 0.000 0.286 92 M C -0.238 176.055 176.300 -0.011 0.000 1.246 92 M CA 0.118 55.395 55.300 -0.038 0.000 0.978 92 M CB -0.878 31.709 32.600 -0.022 0.000 1.417 92 M HN 0.771 nan 8.290 nan 0.000 0.487 93 N N 1.673 120.359 118.700 -0.023 0.000 2.726 93 N HA 0.218 4.958 4.740 -0.000 0.000 0.253 93 N C -2.913 172.594 175.510 -0.006 0.000 1.530 93 N CA -1.027 52.025 53.050 0.004 0.000 0.772 93 N CB 2.053 40.534 38.487 -0.010 0.000 1.220 93 N HN -0.047 nan 8.380 nan 0.000 0.508 94 P HA 0.119 nan 4.420 nan 0.000 0.274 94 P C -0.528 176.791 177.300 0.032 0.000 1.246 94 P CA -0.321 62.757 63.100 -0.036 0.000 0.795 94 P CB 1.621 33.236 31.700 -0.142 0.000 1.006 95 L N 1.560 122.778 121.223 -0.009 0.000 2.287 95 L HA 0.246 4.586 4.340 -0.000 0.000 0.280 95 L C 0.894 177.800 176.870 0.061 0.000 1.055 95 L CA -0.588 54.280 54.840 0.046 0.000 0.863 95 L CB 0.132 42.201 42.059 0.017 0.000 1.245 95 L HN 0.471 nan 8.230 nan 0.000 0.432 96 W N 5.276 126.573 121.300 -0.004 0.000 1.270 96 W HA -0.024 4.636 4.660 -0.000 0.000 0.557 96 W C -0.449 176.081 176.519 0.020 0.000 0.603 96 W CA 0.358 57.710 57.345 0.011 0.000 2.481 96 W CB -0.357 29.114 29.460 0.018 0.000 1.279 96 W HN 0.636 nan 8.180 nan 0.000 0.174 97 N N 1.112 119.829 118.700 0.028 0.000 2.647 97 N HA 0.652 5.392 4.740 -0.000 0.000 0.266 97 N C -1.358 174.112 175.510 -0.066 0.000 1.373 97 N CA -0.784 52.289 53.050 0.037 0.000 0.807 97 N CB 1.423 39.932 38.487 0.036 0.000 1.513 97 N HN -0.002 nan 8.380 nan 0.000 0.505 98 A N 0.677 123.470 122.820 -0.046 0.000 2.343 98 A HA 0.828 5.147 4.320 -0.000 0.000 0.316 98 A C -1.095 176.382 177.584 -0.179 0.000 1.104 98 A CA -0.426 51.511 52.037 -0.167 0.000 0.768 98 A CB 0.249 19.281 19.000 0.054 0.000 1.213 98 A HN 0.609 nan 8.150 nan 0.000 0.456 99 I N 2.030 122.379 120.570 -0.368 0.000 2.730 99 I HA 0.507 4.677 4.170 -0.000 0.000 0.298 99 I C -0.903 175.140 176.117 -0.123 0.000 1.089 99 I CA -0.509 60.689 61.300 -0.170 0.000 1.041 99 I CB 2.319 40.248 38.000 -0.120 0.000 1.235 99 I HN 0.495 nan 8.210 nan 0.000 0.423 100 I N 5.383 125.984 120.570 0.052 0.000 2.439 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 100 I C -0.818 175.408 176.117 0.181 0.000 1.021 100 I CA -0.840 60.545 61.300 0.142 0.000 1.091 100 I CB 2.068 40.166 38.000 0.163 0.000 1.242 100 I HN 0.149 nan 8.210 nan 0.000 0.439 101 V N 5.596 125.676 119.914 0.277 0.000 2.364 101 V HA 0.688 4.808 4.120 -0.000 0.000 0.272 101 V C 0.359 176.647 176.094 0.323 0.000 1.036 101 V CA -0.395 62.108 62.300 0.338 0.000 0.880 101 V CB 1.133 33.297 31.823 0.567 0.000 0.991 101 V HN 0.798 nan 8.190 nan 0.000 0.460 102 A N 3.830 126.793 122.820 0.239 0.000 2.355 102 A HA 1.038 5.358 4.320 -0.000 0.000 0.317 102 A C 0.176 177.872 177.584 0.187 0.000 1.094 102 A CA 0.095 52.254 52.037 0.202 0.000 0.764 102 A CB 1.850 20.924 19.000 0.123 0.000 1.230 102 A HN 1.332 nan 8.150 nan 0.000 0.448 103 G N -0.782 108.132 108.800 0.190 0.000 2.340 103 G HA2 0.535 4.495 3.960 -0.000 0.000 0.299 103 G HA3 0.535 4.495 3.960 -0.000 0.000 0.299 103 G C -1.923 173.025 174.900 0.080 0.000 1.291 103 G CA -0.196 44.967 45.100 0.106 0.000 0.841 103 G HN 1.215 nan 8.290 nan 0.000 0.500 104 V N 1.575 121.500 119.914 0.019 0.000 2.444 104 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 104 V C 0.757 176.826 176.094 -0.041 0.000 1.022 104 V CA -0.620 61.676 62.300 -0.006 0.000 0.850 104 V CB 1.431 33.242 31.823 -0.020 0.000 0.992 104 V HN 0.751 nan 8.190 nan 0.000 0.426 105 Q N 3.677 123.452 119.800 -0.040 0.000 1.965 105 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 105 Q C 2.227 178.183 176.000 -0.073 0.000 0.981 105 Q CA 1.933 57.681 55.803 -0.091 0.000 0.834 105 Q CB -0.540 28.161 28.738 -0.061 0.000 0.900 105 Q HN 0.979 nan 8.270 nan 0.000 0.426 106 G N 1.592 110.378 108.800 -0.023 0.000 2.479 106 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 106 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 106 G C 0.134 175.015 174.900 -0.032 0.000 1.115 106 G CA 0.388 45.473 45.100 -0.025 0.000 0.757 106 G HN 0.252 nan 8.290 nan 0.000 0.560 107 D N 0.681 121.066 120.400 -0.025 0.000 2.506 107 D HA 0.229 4.869 4.640 -0.000 0.000 0.234 107 D C 0.568 176.859 176.300 -0.015 0.000 1.143 107 D CA 0.481 54.468 54.000 -0.020 0.000 0.871 107 D CB 0.562 41.361 40.800 -0.001 0.000 1.190 107 D HN 0.248 nan 8.370 nan 0.000 0.459 108 Q N 0.653 120.431 119.800 -0.037 0.000 2.259 108 Q HA 0.512 4.852 4.340 -0.000 0.000 0.246 108 Q C -0.757 175.261 176.000 0.029 0.000 0.920 108 Q CA -0.310 55.470 55.803 -0.038 0.000 0.895 108 Q CB 1.065 29.734 28.738 -0.114 0.000 1.220 108 Q HN 0.418 nan 8.270 nan 0.000 0.439 109 F N 2.464 122.357 119.950 -0.095 0.000 2.529 109 F HA 0.656 5.183 4.527 -0.000 0.000 0.320 109 F C -1.845 173.903 175.800 -0.087 0.000 1.118 109 F CA -1.148 56.792 58.000 -0.099 0.000 0.915 109 F CB 1.142 40.082 39.000 -0.099 0.000 1.161 109 F HN 0.456 nan 8.300 nan 0.000 0.445 110 L N 6.911 127.714 121.223 -0.700 0.000 2.596 110 L HA 0.576 4.916 4.340 -0.000 0.000 0.265 110 L C -1.449 175.036 176.870 -0.642 0.000 0.962 110 L CA -0.168 54.419 54.840 -0.421 0.000 0.891 110 L CB 1.528 43.473 42.059 -0.190 0.000 1.248 110 L HN 0.787 nan 8.230 nan 0.000 0.410 111 R N 2.833 123.000 120.500 -0.555 0.000 2.707 111 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 111 R C -2.057 174.206 176.300 -0.063 0.000 1.011 111 R CA -0.710 55.055 56.100 -0.559 0.000 0.893 111 R CB 2.003 31.475 30.300 -1.380 0.000 1.233 111 R HN 0.604 nan 8.270 nan 0.000 0.464 112 Y N 2.515 122.727 120.300 -0.147 0.000 2.468 112 Y HA 0.718 5.268 4.550 -0.000 0.000 0.342 112 Y C -1.583 174.298 175.900 -0.032 0.000 1.021 112 Y CA -0.675 57.370 58.100 -0.091 0.000 1.079 112 Y CB 1.990 40.228 38.460 -0.371 0.000 1.226 112 Y HN 0.339 nan 8.280 nan 0.000 0.460 113 V N 6.050 125.589 119.914 -0.625 0.000 2.891 113 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 113 V C -1.897 173.757 176.094 -0.732 0.000 1.171 113 V CA -0.431 61.579 62.300 -0.484 0.000 0.943 113 V CB 1.833 33.469 31.823 -0.312 0.000 1.037 113 V HN 1.053 nan 8.190 nan 0.000 0.427 114 N N 4.498 122.935 118.700 -0.437 0.000 2.890 114 N HA 0.445 5.185 4.740 -0.000 0.000 0.317 114 N C 0.917 176.312 175.510 -0.192 0.000 1.355 114 N CA -0.391 52.476 53.050 -0.304 0.000 0.803 114 N CB 0.873 39.302 38.487 -0.097 0.000 1.465 114 N HN 0.769 nan 8.380 nan 0.000 0.591 115 L N -2.334 118.761 121.223 -0.214 0.000 2.450 115 L HA 0.044 4.384 4.340 -0.000 0.000 0.225 115 L C 0.724 177.472 176.870 -0.203 0.000 1.145 115 L CA 1.366 56.053 54.840 -0.256 0.000 0.801 115 L CB -0.502 41.270 42.059 -0.478 0.000 0.924 115 L HN 0.457 nan 8.230 nan 0.000 0.447 116 L N 0.274 121.420 121.223 -0.128 0.000 2.477 116 L HA 0.275 4.615 4.340 -0.000 0.000 0.220 116 L C 1.698 178.604 176.870 0.059 0.000 1.106 116 L CA 0.670 55.479 54.840 -0.052 0.000 0.851 116 L CB -0.155 41.897 42.059 -0.013 0.000 0.994 116 L HN 0.627 nan 8.230 nan 0.000 0.462 117 G N -0.059 108.764 108.800 0.038 0.000 2.179 117 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 117 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 117 G C 0.252 175.185 174.900 0.056 0.000 0.990 117 G CA -0.053 45.107 45.100 0.100 0.000 0.646 117 G HN 0.048 nan 8.290 nan 0.000 0.517 118 V N 2.159 122.116 119.914 0.072 0.000 2.655 118 V HA 0.556 4.676 4.120 -0.000 0.000 0.300 118 V C 0.997 177.140 176.094 0.082 0.000 1.044 118 V CA 0.944 63.309 62.300 0.108 0.000 1.095 118 V CB 1.083 33.016 31.823 0.184 0.000 0.952 118 V HN 0.961 nan 8.190 nan 0.000 0.485 119 T N 2.359 116.972 114.554 0.098 0.000 2.906 119 T HA 0.859 5.209 4.350 -0.000 0.000 0.295 119 T C -1.068 173.693 174.700 0.101 0.000 1.061 119 T CA -0.676 61.474 62.100 0.084 0.000 1.000 119 T CB 2.171 71.202 68.868 0.273 0.000 1.103 119 T HN 0.977 nan 8.240 nan 0.000 0.486 120 Y N -2.005 118.396 120.300 0.168 0.000 2.732 120 Y HA 0.763 5.313 4.550 -0.000 0.000 0.342 120 Y C -1.205 174.655 175.900 -0.066 0.000 1.203 120 Y CA -1.359 56.749 58.100 0.014 0.000 1.092 120 Y CB 0.530 38.975 38.460 -0.025 0.000 1.345 120 Y HN 0.767 nan 8.280 nan 0.000 0.458 121 S N 0.817 116.597 115.700 0.134 0.000 2.568 121 S HA 0.876 5.346 4.470 -0.000 0.000 0.293 121 S C -1.215 173.378 174.600 -0.012 0.000 1.089 121 S CA -0.542 57.647 58.200 -0.019 0.000 0.945 121 S CB 1.908 64.996 63.200 -0.187 0.000 1.077 121 S HN 0.926 nan 8.310 nan 0.000 0.485 122 S N 0.684 116.358 115.700 -0.043 0.000 2.552 122 S HA 0.490 4.960 4.470 -0.000 0.000 0.272 122 S C -2.604 171.961 174.600 -0.060 0.000 1.150 122 S CA -1.081 57.085 58.200 -0.058 0.000 0.849 122 S CB 1.112 64.273 63.200 -0.066 0.000 1.113 122 S HN 0.305 nan 8.310 nan 0.000 0.458 123 P HA 0.008 nan 4.420 nan 0.000 0.222 123 P C 0.291 177.575 177.300 -0.027 0.000 1.142 123 P CA 1.360 64.434 63.100 -0.044 0.000 0.788 123 P CB -0.046 31.633 31.700 -0.035 0.000 0.767 124 T N -3.263 111.276 114.554 -0.025 0.000 2.916 124 T HA 0.673 5.023 4.350 -0.000 0.000 0.305 124 T C -1.182 173.516 174.700 -0.003 0.000 1.119 124 T CA -0.861 61.235 62.100 -0.007 0.000 1.008 124 T CB 1.290 70.153 68.868 -0.008 0.000 1.129 124 T HN -0.208 nan 8.240 nan 0.000 0.480 125 L N 1.481 122.719 121.223 0.026 0.000 2.472 125 L HA 0.874 5.214 4.340 -0.000 0.000 0.260 125 L C -0.592 176.325 176.870 0.078 0.000 0.963 125 L CA -1.200 53.675 54.840 0.058 0.000 0.829 125 L CB 2.182 44.308 42.059 0.112 0.000 1.348 125 L HN 1.128 nan 8.230 nan 0.000 0.408 126 A N 0.808 123.672 122.820 0.073 0.000 2.572 126 A HA 0.875 5.195 4.320 -0.000 0.000 0.295 126 A C -0.654 177.006 177.584 0.127 0.000 1.072 126 A CA -0.494 51.600 52.037 0.096 0.000 0.691 126 A CB 2.131 21.162 19.000 0.052 0.000 1.291 126 A HN 0.631 nan 8.150 nan 0.000 0.404 127 T N -0.785 113.884 114.554 0.190 0.000 2.888 127 T HA 0.731 5.081 4.350 -0.000 0.000 0.284 127 T C 0.898 175.718 174.700 0.199 0.000 1.017 127 T CA 0.582 62.833 62.100 0.252 0.000 1.022 127 T CB 1.167 70.221 68.868 0.310 0.000 1.013 127 T HN 2.686 nan 8.240 nan 0.000 0.465 128 G N 2.029 110.944 108.800 0.191 0.000 2.583 128 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 128 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 128 G C 0.455 175.482 174.900 0.212 0.000 1.203 128 G CA 0.623 45.847 45.100 0.206 0.000 0.987 128 G HN 0.801 nan 8.290 nan 0.000 0.554 129 F N 2.623 122.689 119.950 0.194 0.000 2.192 129 F HA -0.003 4.524 4.527 -0.000 0.000 0.301 129 F C 2.895 178.797 175.800 0.171 0.000 1.079 129 F CA 2.800 60.927 58.000 0.212 0.000 1.303 129 F CB -0.505 38.576 39.000 0.134 0.000 1.024 129 F HN 0.535 nan 8.300 nan 0.000 0.494 130 G N -1.123 107.845 108.800 0.279 0.000 2.471 130 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 130 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 130 G C 1.822 176.754 174.900 0.053 0.000 1.125 130 G CA 0.593 45.790 45.100 0.162 0.000 0.775 130 G HN 0.486 nan 8.290 nan 0.000 0.548 131 A N 0.391 123.188 122.820 -0.038 0.000 2.019 131 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 131 A C 2.035 179.398 177.584 -0.368 0.000 1.164 131 A CA 1.874 53.764 52.037 -0.245 0.000 0.644 131 A CB -0.413 18.354 19.000 -0.388 0.000 0.805 131 A HN 0.520 nan 8.150 nan 0.000 0.449 132 H N -1.904 117.137 119.070 -0.048 0.000 2.439 132 H HA 0.267 4.823 4.556 -0.000 0.000 0.299 132 H C 2.074 177.401 175.328 -0.002 0.000 1.033 132 H CA 1.299 57.310 56.048 -0.062 0.000 1.348 132 H CB -0.017 29.654 29.762 -0.152 0.000 1.449 132 H HN 0.346 nan 8.280 nan 0.000 0.544 133 M N -0.309 119.399 119.600 0.181 0.000 2.556 133 M HA 0.213 4.693 4.480 -0.000 0.000 0.264 133 M C 2.439 178.794 176.300 0.093 0.000 1.163 133 M CA 0.865 56.257 55.300 0.154 0.000 1.186 133 M CB 0.106 32.844 32.600 0.230 0.000 1.321 133 M HN 0.309 nan 8.290 nan 0.000 0.485 134 A N 1.230 124.101 122.820 0.086 0.000 1.873 134 A HA -0.153 4.167 4.320 -0.000 0.000 0.215 134 A C 1.897 179.492 177.584 0.018 0.000 1.186 134 A CA 1.705 53.769 52.037 0.045 0.000 0.616 134 A CB -0.844 18.183 19.000 0.045 0.000 0.823 134 A HN 0.427 nan 8.150 nan 0.000 0.442 135 N N 0.157 118.856 118.700 -0.001 0.000 2.061 135 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 135 N C -0.731 174.767 175.510 -0.020 0.000 1.030 135 N CA 1.983 55.018 53.050 -0.025 0.000 0.856 135 N CB -1.605 36.842 38.487 -0.067 0.000 1.023 135 N HN 0.290 nan 8.380 nan 0.000 0.424 136 P HA -0.070 nan 4.420 nan 0.000 0.218 136 P C 1.560 178.858 177.300 -0.003 0.000 1.148 136 P CA 0.857 63.952 63.100 -0.009 0.000 0.822 136 P CB 0.041 31.743 31.700 0.003 0.000 0.784 137 L N -1.667 119.559 121.223 0.004 0.000 2.034 137 L HA -0.092 4.248 4.340 -0.000 0.000 0.203 137 L C 2.423 179.293 176.870 -0.001 0.000 1.074 137 L CA 1.229 56.071 54.840 0.004 0.000 0.748 137 L CB -1.117 40.947 42.059 0.009 0.000 0.905 137 L HN -0.082 nan 8.230 nan 0.000 0.439 138 L N -0.410 120.812 121.223 -0.000 0.000 2.083 138 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 138 L C 2.669 179.537 176.870 -0.004 0.000 1.083 138 L CA 1.207 56.047 54.840 0.001 0.000 0.752 138 L CB -0.615 41.446 42.059 0.004 0.000 0.899 138 L HN 0.226 nan 8.230 nan 0.000 0.433 139 R N 0.292 120.784 120.500 -0.012 0.000 2.237 139 R HA -0.125 4.215 4.340 -0.000 0.000 0.219 139 R C 2.047 178.339 176.300 -0.014 0.000 1.080 139 R CA 0.839 56.928 56.100 -0.018 0.000 0.995 139 R CB -0.102 30.180 30.300 -0.030 0.000 0.875 139 R HN 0.337 nan 8.270 nan 0.000 0.462 140 K N -0.075 120.320 120.400 -0.009 0.000 2.366 140 K HA 0.041 4.361 4.320 -0.000 0.000 0.198 140 K C 0.473 177.071 176.600 -0.004 0.000 1.044 140 K CA 0.292 56.574 56.287 -0.008 0.000 0.973 140 K CB 0.470 32.966 32.500 -0.006 0.000 0.767 140 K HN -0.063 nan 8.250 nan 0.000 0.475 145 K N 0.994 121.410 120.400 0.028 0.000 2.444 145 K HA 0.219 4.539 4.320 -0.000 0.000 0.193 145 K C -0.002 176.621 176.600 0.038 0.000 1.024 145 K CA 0.638 56.941 56.287 0.027 0.000 1.077 145 K CB 0.391 32.901 32.500 0.017 0.000 0.833 145 K HN 0.192 nan 8.250 nan 0.000 0.517 146 T N 1.750 116.340 114.554 0.061 0.000 2.794 146 T HA 0.163 4.513 4.350 -0.000 0.000 0.280 146 T C 0.205 174.968 174.700 0.106 0.000 0.987 146 T CA -0.709 61.435 62.100 0.074 0.000 0.993 146 T CB 1.667 70.590 68.868 0.092 0.000 0.939 146 T HN 0.191 nan 8.240 nan 0.000 0.449 147 T N -0.713 113.864 114.554 0.038 0.000 2.912 147 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 147 T C 1.590 176.180 174.700 -0.183 0.000 0.989 147 T CA -0.862 61.233 62.100 -0.009 0.000 0.995 147 T CB 0.779 69.633 68.868 -0.024 0.000 1.077 147 T HN 0.175 nan 8.240 nan 0.000 0.531 148 V N 1.456 121.139 119.914 -0.385 0.000 2.392 148 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 148 V C 2.846 178.743 176.094 -0.329 0.000 1.059 148 V CA 1.769 63.657 62.300 -0.688 0.000 1.051 148 V CB -1.294 30.187 31.823 -0.570 0.000 0.658 148 V HN 0.787 nan 8.190 nan 0.000 0.455 149 Q N 0.105 119.795 119.800 -0.184 0.000 1.993 149 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 149 Q C 2.311 178.260 176.000 -0.086 0.000 0.984 149 Q CA 1.977 57.716 55.803 -0.107 0.000 0.837 149 Q CB -0.889 27.810 28.738 -0.065 0.000 0.902 149 Q HN 0.499 nan 8.270 nan 0.000 0.423 150 V N 0.929 120.799 119.914 -0.073 0.000 2.220 150 V HA -0.346 3.774 4.120 -0.000 0.000 0.246 150 V C 2.189 178.255 176.094 -0.047 0.000 1.049 150 V CA 2.024 64.298 62.300 -0.044 0.000 1.003 150 V CB -1.375 30.434 31.823 -0.023 0.000 0.634 150 V HN 0.484 nan 8.190 nan 0.000 0.444 151 A N -0.510 122.270 122.820 -0.066 0.000 1.873 151 A HA -0.354 3.966 4.320 -0.000 0.000 0.218 151 A C 2.296 179.849 177.584 -0.051 0.000 1.193 151 A CA 2.461 54.472 52.037 -0.043 0.000 0.629 151 A CB -0.769 18.204 19.000 -0.045 0.000 0.826 151 A HN 0.664 nan 8.150 nan 0.000 0.447 152 E N -0.573 119.567 120.200 -0.100 0.000 2.085 152 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 152 E C 2.066 178.653 176.600 -0.022 0.000 0.994 152 E CA 1.493 57.858 56.400 -0.058 0.000 0.801 152 E CB -0.162 29.491 29.700 -0.078 0.000 0.743 152 E HN 0.774 nan 8.360 nan 0.000 0.453 153 E N -0.112 120.071 120.200 -0.029 0.000 2.031 153 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 153 E C 2.007 178.600 176.600 -0.013 0.000 0.994 153 E CA 1.078 57.469 56.400 -0.014 0.000 0.800 153 E CB -0.209 29.481 29.700 -0.017 0.000 0.752 153 E HN 0.330 nan 8.360 nan 0.000 0.447 154 A N 1.647 124.459 122.820 -0.014 0.000 1.884 154 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 154 A C 2.174 179.748 177.584 -0.017 0.000 1.197 154 A CA 1.822 53.852 52.037 -0.011 0.000 0.637 154 A CB -0.759 18.239 19.000 -0.003 0.000 0.827 154 A HN 0.370 nan 8.150 nan 0.000 0.450 155 I N -0.138 120.425 120.570 -0.012 0.000 2.163 155 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 155 I C 2.555 178.637 176.117 -0.058 0.000 1.085 155 I CA 1.397 62.686 61.300 -0.020 0.000 1.347 155 I CB -1.412 36.594 38.000 0.009 0.000 1.044 155 I HN 0.167 nan 8.210 nan 0.000 0.408 156 V N 1.487 121.386 119.914 -0.025 0.000 2.332 156 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 156 V C 2.415 178.446 176.094 -0.106 0.000 1.055 156 V CA 2.115 64.394 62.300 -0.035 0.000 1.038 156 V CB -0.962 30.893 31.823 0.054 0.000 0.651 156 V HN 0.536 nan 8.190 nan 0.000 0.450 157 N N 0.546 119.206 118.700 -0.066 0.000 2.106 157 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 157 N C 1.956 177.409 175.510 -0.095 0.000 1.029 157 N CA 1.670 54.679 53.050 -0.068 0.000 0.848 157 N CB -0.046 38.422 38.487 -0.030 0.000 1.007 157 N HN 0.428 nan 8.380 nan 0.000 0.423 158 A N 1.851 124.623 122.820 -0.079 0.000 1.892 158 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 158 A C 2.271 179.780 177.584 -0.126 0.000 1.188 158 A CA 1.633 53.629 52.037 -0.067 0.000 0.631 158 A CB -0.575 18.400 19.000 -0.042 0.000 0.822 158 A HN 0.326 nan 8.150 nan 0.000 0.447 159 M N -0.908 118.552 119.600 -0.234 0.000 2.144 159 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 159 M C 2.150 178.263 176.300 -0.311 0.000 1.067 159 M CA 1.992 57.057 55.300 -0.392 0.000 1.095 159 M CB -1.269 30.792 32.600 -0.899 0.000 1.365 159 M HN 0.628 nan 8.290 nan 0.000 0.406 160 R N -0.037 120.296 120.500 -0.278 0.000 2.062 160 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 160 R C 2.120 178.200 176.300 -0.367 0.000 1.136 160 R CA 1.439 57.355 56.100 -0.308 0.000 0.948 160 R CB -0.232 29.882 30.300 -0.309 0.000 0.845 160 R HN 0.173 nan 8.270 nan 0.000 0.430 161 V N 1.818 121.604 119.914 -0.213 0.000 2.324 161 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 161 V C 2.404 178.507 176.094 0.015 0.000 1.060 161 V CA 1.905 64.190 62.300 -0.025 0.000 1.042 161 V CB -0.470 31.384 31.823 0.051 0.000 0.650 161 V HN 0.382 nan 8.190 nan 0.000 0.450 162 L N -1.574 119.639 121.223 -0.017 0.000 2.131 162 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 162 L C 2.469 179.335 176.870 -0.007 0.000 1.092 162 L CA 1.716 56.556 54.840 -0.001 0.000 0.759 162 L CB -0.644 41.414 42.059 -0.002 0.000 0.903 162 L HN 0.405 nan 8.230 nan 0.000 0.435 163 Y N -0.396 119.815 120.300 -0.148 0.000 2.293 163 Y HA -0.258 4.292 4.550 -0.000 0.000 0.291 163 Y C 2.370 178.292 175.900 0.037 0.000 1.137 163 Y CA 1.191 59.234 58.100 -0.094 0.000 1.202 163 Y CB -0.277 38.098 38.460 -0.142 0.000 0.990 163 Y HN 0.060 nan 8.280 nan 0.000 0.537 164 Y N 0.123 120.390 120.300 -0.055 0.000 2.163 164 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 164 Y C 2.149 177.974 175.900 -0.125 0.000 1.136 164 Y CA 1.484 59.514 58.100 -0.117 0.000 1.147 164 Y CB -0.301 38.101 38.460 -0.097 0.000 0.987 164 Y HN 0.009 nan 8.280 nan 0.000 0.509 165 R N -0.442 120.094 120.500 0.059 0.000 2.365 165 R HA 0.123 4.463 4.340 -0.000 0.000 0.223 165 R C -0.441 175.691 176.300 -0.280 0.000 0.899 165 R CA 0.126 56.206 56.100 -0.034 0.000 1.059 165 R CB -0.237 30.107 30.300 0.074 0.000 1.086 165 R HN 0.151 nan 8.270 nan 0.000 0.522 166 D N 0.860 121.003 120.400 -0.429 0.000 2.396 166 D HA 0.291 4.931 4.640 -0.000 0.000 0.225 166 D C 0.687 176.769 176.300 -0.364 0.000 1.121 166 D CA -0.300 53.238 54.000 -0.771 0.000 0.853 166 D CB 1.528 41.894 40.800 -0.723 0.000 1.043 166 D HN 0.073 nan 8.370 nan 0.000 0.500 167 A N 4.885 127.538 122.820 -0.278 0.000 2.216 167 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 167 A C 1.466 179.007 177.584 -0.072 0.000 1.160 167 A CA 0.722 52.684 52.037 -0.124 0.000 0.725 167 A CB -0.004 18.958 19.000 -0.063 0.000 0.784 167 A HN 0.421 nan 8.150 nan 0.000 0.472 168 R N 0.228 120.678 120.500 -0.084 0.000 2.613 168 R HA 0.152 4.492 4.340 -0.000 0.000 0.361 168 R C 0.092 176.407 176.300 0.025 0.000 1.072 168 R CA 0.587 56.684 56.100 -0.004 0.000 1.089 168 R CB -0.268 30.052 30.300 0.034 0.000 1.343 168 R HN 0.574 nan 8.270 nan 0.000 0.571 169 S N -0.984 114.726 115.700 0.016 0.000 2.681 169 S HA 0.601 5.071 4.470 -0.000 0.000 0.299 169 S C 0.067 174.795 174.600 0.215 0.000 1.113 169 S CA -0.565 57.696 58.200 0.101 0.000 1.013 169 S CB 2.543 65.799 63.200 0.093 0.000 1.076 169 S HN 0.038 nan 8.310 nan 0.000 0.534 170 S N -0.675 115.166 115.700 0.236 0.000 2.600 170 S HA 0.465 4.935 4.470 -0.000 0.000 0.300 170 S C 0.641 175.279 174.600 0.063 0.000 1.087 170 S CA -0.909 57.426 58.200 0.225 0.000 0.965 170 S CB 1.678 64.963 63.200 0.142 0.000 1.089 170 S HN 0.851 nan 8.310 nan 0.000 0.496 171 R N 1.254 121.648 120.500 -0.177 0.000 2.236 171 R HA 0.155 4.495 4.340 -0.000 0.000 0.208 171 R C -0.474 175.755 176.300 -0.118 0.000 1.036 171 R CA 0.681 56.424 56.100 -0.595 0.000 1.001 171 R CB -0.142 29.814 30.300 -0.573 0.000 0.896 171 R HN 0.610 nan 8.270 nan 0.000 0.464 172 N N 0.010 118.725 118.700 0.025 0.000 2.430 172 N HA 0.281 5.021 4.740 -0.000 0.000 0.292 172 N C -1.102 174.538 175.510 0.217 0.000 1.051 172 N CA -0.479 52.625 53.050 0.089 0.000 0.917 172 N CB 1.253 39.753 38.487 0.020 0.000 1.164 172 N HN 0.077 nan 8.380 nan 0.000 0.484 173 F N -1.783 118.146 119.950 -0.036 0.000 2.754 173 F HA 0.805 5.332 4.527 -0.000 0.000 0.320 173 F C -0.759 175.028 175.800 -0.022 0.000 1.156 173 F CA -1.059 56.930 58.000 -0.018 0.000 0.950 173 F CB 1.199 40.182 39.000 -0.029 0.000 1.388 173 F HN 0.159 nan 8.300 nan 0.000 0.485 174 S N 1.070 116.779 115.700 0.015 0.000 2.542 174 S HA 0.760 5.230 4.470 -0.000 0.000 0.293 174 S C -1.611 172.933 174.600 -0.094 0.000 1.089 174 S CA -0.700 57.403 58.200 -0.162 0.000 0.961 174 S CB 1.920 65.064 63.200 -0.093 0.000 1.062 174 S HN 0.805 nan 8.310 nan 0.000 0.483 175 L N 2.237 123.315 121.223 -0.242 0.000 2.408 175 L HA 0.900 5.240 4.340 -0.000 0.000 0.268 175 L C -1.041 175.643 176.870 -0.310 0.000 0.986 175 L CA -0.416 54.340 54.840 -0.138 0.000 0.820 175 L CB 1.479 43.549 42.059 0.019 0.000 1.303 175 L HN 0.787 nan 8.230 nan 0.000 0.411 176 A N 5.876 128.550 122.820 -0.243 0.000 2.355 176 A HA 0.833 5.153 4.320 -0.000 0.000 0.317 176 A C -1.137 176.431 177.584 -0.028 0.000 1.094 176 A CA -0.538 51.371 52.037 -0.213 0.000 0.764 176 A CB 1.192 20.042 19.000 -0.250 0.000 1.230 176 A HN 0.649 nan 8.150 nan 0.000 0.448 177 I N 2.176 122.762 120.570 0.027 0.000 2.436 177 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 177 I C -1.299 174.893 176.117 0.125 0.000 1.010 177 I CA -0.518 60.843 61.300 0.103 0.000 1.098 177 I CB 1.911 39.964 38.000 0.088 0.000 1.266 177 I HN 0.421 nan 8.210 nan 0.000 0.434 178 I N 4.945 125.603 120.570 0.146 0.000 2.390 178 I HA 0.260 4.430 4.170 -0.000 0.000 0.283 178 I C -0.503 175.676 176.117 0.104 0.000 1.016 178 I CA -0.004 61.359 61.300 0.105 0.000 1.151 178 I CB 1.222 39.267 38.000 0.075 0.000 1.293 178 I HN 0.475 nan 8.210 nan 0.000 0.458 179 D N 3.999 124.470 120.400 0.118 0.000 2.217 179 D HA 0.272 4.912 4.640 -0.000 0.000 0.243 179 D C 1.083 177.413 176.300 0.050 0.000 1.054 179 D CA -0.671 53.401 54.000 0.120 0.000 0.838 179 D CB 1.313 42.228 40.800 0.192 0.000 1.162 179 D HN 0.520 nan 8.370 nan 0.000 0.472 180 K N 1.985 122.391 120.400 0.009 0.000 2.585 180 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 180 K C -0.032 176.580 176.600 0.019 0.000 1.037 180 K CA 0.536 56.823 56.287 0.001 0.000 0.964 180 K CB -0.073 32.415 32.500 -0.021 0.000 0.787 180 K HN 0.214 nan 8.250 nan 0.000 0.488 184 L N 1.679 122.945 121.223 0.072 0.000 2.257 184 L HA 0.668 5.008 4.340 -0.000 0.000 0.290 184 L C -0.509 176.427 176.870 0.110 0.000 1.044 184 L CA -0.346 54.553 54.840 0.098 0.000 0.810 184 L CB 1.245 43.369 42.059 0.108 0.000 1.193 184 L HN 0.469 nan 8.230 nan 0.000 0.425 185 T N 5.274 119.893 114.554 0.110 0.000 2.756 185 T HA 0.313 4.663 4.350 -0.000 0.000 0.290 185 T C -0.754 174.029 174.700 0.137 0.000 0.985 185 T CA -0.060 62.103 62.100 0.106 0.000 0.955 185 T CB 0.577 69.483 68.868 0.063 0.000 0.930 185 T HN 0.326 nan 8.240 nan 0.000 0.451 186 F N 4.459 124.418 119.950 0.014 0.000 2.325 186 F HA 0.410 4.937 4.527 -0.000 0.000 0.369 186 F C 0.209 176.003 175.800 -0.009 0.000 1.095 186 F CA -1.134 56.872 58.000 0.010 0.000 1.082 186 F CB 0.545 39.551 39.000 0.011 0.000 1.289 186 F HN 0.294 nan 8.300 nan 0.000 0.462 187 K N 6.239 126.611 120.400 -0.047 0.000 2.276 187 K HA 0.349 4.669 4.320 -0.000 0.000 0.285 187 K C -0.476 176.084 176.600 -0.067 0.000 1.062 187 K CA -0.552 55.713 56.287 -0.037 0.000 0.918 187 K CB 1.501 33.937 32.500 -0.107 0.000 1.055 187 K HN 0.557 nan 8.250 nan 0.000 0.477 188 K N 1.674 122.096 120.400 0.038 0.000 2.281 188 K HA 0.228 4.548 4.320 -0.000 0.000 0.242 188 K C -0.436 176.115 176.600 -0.082 0.000 0.971 188 K CA -0.868 55.437 56.287 0.030 0.000 0.834 188 K CB 1.324 33.921 32.500 0.161 0.000 1.181 188 K HN 0.527 nan 8.250 nan 0.000 0.435 189 N N 0.303 118.937 118.700 -0.111 0.000 2.758 189 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 189 N C -1.225 174.148 175.510 -0.228 0.000 1.076 189 N CA 0.298 53.268 53.050 -0.133 0.000 0.696 189 N CB -1.221 37.227 38.487 -0.064 0.000 0.979 189 N HN 0.230 nan 8.380 nan 0.000 0.550 190 L N 0.138 121.084 121.223 -0.463 0.000 2.468 190 L HA 0.446 4.786 4.340 -0.000 0.000 0.254 190 L C 0.801 177.410 176.870 -0.435 0.000 1.171 190 L CA 0.415 54.894 54.840 -0.601 0.000 0.809 190 L CB 0.553 41.875 42.059 -1.228 0.000 1.155 190 L HN 0.212 nan 8.230 nan 0.000 0.473 191 Q N -0.338 119.372 119.800 -0.150 0.000 2.379 191 Q HA 0.444 4.784 4.340 -0.000 0.000 0.278 191 Q C -1.529 174.577 176.000 0.178 0.000 1.068 191 Q CA -0.883 54.945 55.803 0.042 0.000 0.816 191 Q CB 2.836 31.561 28.738 -0.021 0.000 1.387 191 Q HN 0.263 nan 8.270 nan 0.000 0.413 192 V N 3.281 123.244 119.914 0.081 0.000 2.439 192 V HA 0.096 4.216 4.120 -0.000 0.000 0.271 192 V C 0.127 176.229 176.094 0.013 0.000 1.040 192 V CA 0.329 62.629 62.300 0.000 0.000 1.002 192 V CB 0.595 32.295 31.823 -0.204 0.000 1.000 192 V HN 0.584 nan 8.190 nan 0.000 0.477 193 E N 3.650 123.877 120.200 0.045 0.000 2.316 193 E HA 0.439 4.789 4.350 -0.000 0.000 0.258 193 E C 0.042 176.686 176.600 0.073 0.000 0.952 193 E CA -0.971 55.467 56.400 0.063 0.000 0.818 193 E CB 0.742 30.475 29.700 0.055 0.000 1.260 193 E HN 0.627 nan 8.360 nan 0.000 0.416 194 N N 0.180 118.937 118.700 0.096 0.000 2.738 194 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 194 N C -0.516 175.079 175.510 0.142 0.000 1.047 194 N CA 0.747 53.861 53.050 0.106 0.000 0.707 194 N CB -1.392 37.138 38.487 0.072 0.000 0.937 194 N HN 0.449 nan 8.380 nan 0.000 0.545 195 M N 0.390 120.119 119.600 0.215 0.000 2.249 195 M HA 0.195 4.675 4.480 -0.000 0.000 0.351 195 M C 0.795 177.246 176.300 0.252 0.000 1.180 195 M CA 0.105 55.584 55.300 0.299 0.000 1.127 195 M CB 1.281 34.178 32.600 0.496 0.000 1.546 195 M HN -0.144 nan 8.290 nan 0.000 0.461 196 K N 1.865 122.345 120.400 0.132 0.000 2.262 196 K HA 0.181 4.501 4.320 -0.000 0.000 0.282 196 K C -0.665 175.850 176.600 -0.142 0.000 1.066 196 K CA 0.174 56.509 56.287 0.081 0.000 0.901 196 K CB 1.114 33.672 32.500 0.096 0.000 1.089 196 K HN 0.731 nan 8.250 nan 0.000 0.476 197 W N 0.542 121.902 121.300 0.100 0.000 2.340 197 W HA 0.010 4.670 4.660 -0.000 0.000 0.250 197 W C 1.464 177.783 176.519 -0.333 0.000 0.952 197 W CA -0.343 56.891 57.345 -0.185 0.000 1.219 197 W CB 0.513 29.922 29.460 -0.084 0.000 0.921 197 W HN 0.692 nan 8.180 nan 0.000 0.603 198 D N 1.621 122.094 120.400 0.121 0.000 2.133 198 D HA -0.221 4.419 4.640 -0.000 0.000 0.195 198 D C 1.835 178.140 176.300 0.009 0.000 0.997 198 D CA 2.122 56.168 54.000 0.076 0.000 0.840 198 D CB -0.109 40.770 40.800 0.132 0.000 0.947 198 D HN 0.240 nan 8.370 nan 0.000 0.452 199 F N 0.639 120.622 119.950 0.056 0.000 2.373 199 F HA 0.039 4.566 4.527 -0.000 0.000 0.300 199 F C 2.141 177.969 175.800 0.047 0.000 1.080 199 F CA 0.701 58.718 58.000 0.029 0.000 1.417 199 F CB -1.073 37.921 39.000 -0.010 0.000 1.070 199 F HN -0.062 nan 8.300 nan 0.000 0.546 200 A N 2.235 124.652 122.820 -0.672 0.000 2.024 200 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 200 A C 2.458 179.976 177.584 -0.109 0.000 1.164 200 A CA 1.991 53.797 52.037 -0.385 0.000 0.643 200 A CB -0.821 18.005 19.000 -0.289 0.000 0.806 200 A HN 0.676 nan 8.150 nan 0.000 0.451 201 K N -0.549 119.812 120.400 -0.066 0.000 2.057 201 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 201 K C 0.539 177.145 176.600 0.009 0.000 1.049 201 K CA 1.593 57.869 56.287 -0.017 0.000 0.931 201 K CB -0.482 32.016 32.500 -0.003 0.000 0.714 201 K HN 0.246 nan 8.250 nan 0.000 0.440 202 D N 1.039 121.461 120.400 0.036 0.000 2.371 202 D HA 0.040 4.680 4.640 -0.000 0.000 0.221 202 D C 0.459 176.791 176.300 0.053 0.000 0.986 202 D CA 0.636 54.666 54.000 0.051 0.000 0.899 202 D CB 0.017 40.864 40.800 0.079 0.000 0.902 202 D HN 0.316 nan 8.370 nan 0.000 0.530 203 I N 2.740 123.341 120.570 0.052 0.000 2.306 203 I HA 0.092 4.262 4.170 -0.000 0.000 0.288 203 I C 0.283 176.420 176.117 0.033 0.000 1.036 203 I CA -0.619 60.714 61.300 0.056 0.000 1.221 203 I CB 0.511 38.563 38.000 0.086 0.000 1.385 203 I HN -0.246 nan 8.210 nan 0.000 0.472 204 K N 5.222 125.634 120.400 0.020 0.000 2.328 204 K HA 0.797 5.117 4.320 -0.000 0.000 0.246 204 K C 0.159 176.749 176.600 -0.017 0.000 0.955 204 K CA -0.383 55.906 56.287 0.003 0.000 0.817 204 K CB 1.783 34.277 32.500 -0.011 0.000 1.208 204 K HN 0.621 nan 8.250 nan 0.000 0.432 205 G N 1.368 110.148 108.800 -0.034 0.000 2.692 205 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.248 205 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.248 205 G C -0.323 174.560 174.900 -0.028 0.000 1.340 205 G CA 0.606 45.626 45.100 -0.134 0.000 0.896 205 G HN 1.082 nan 8.290 nan 0.000 0.570 206 Y N -2.103 118.204 120.300 0.010 0.000 2.742 206 Y HA 0.614 5.164 4.550 -0.000 0.000 0.248 206 Y C 1.192 177.098 175.900 0.010 0.000 1.132 206 Y CA 0.161 58.268 58.100 0.011 0.000 1.142 206 Y CB -0.068 38.398 38.460 0.010 0.000 1.222 206 Y HN 1.770 nan 8.280 nan 0.000 0.575 207 G N 0.737 109.497 108.800 -0.067 0.000 4.259 207 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.131 207 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.131 207 G C 0.926 175.779 174.900 -0.079 0.000 2.033 207 G CA 0.291 45.376 45.100 -0.024 0.000 0.934 207 G HN 0.411 nan 8.290 nan 0.000 0.285 208 T N -0.692 113.777 114.554 -0.141 0.000 3.014 208 T HA 0.318 4.668 4.350 -0.000 0.000 0.250 208 T C 1.023 175.648 174.700 -0.125 0.000 1.060 208 T CA 1.033 63.071 62.100 -0.105 0.000 1.040 208 T CB 0.395 69.217 68.868 -0.077 0.000 0.971 208 T HN 0.465 nan 8.240 nan 0.000 0.497 209 Q N 1.344 121.024 119.800 -0.200 0.000 2.300 209 Q HA 0.126 4.466 4.340 -0.000 0.000 0.280 209 Q C 0.590 176.530 176.000 -0.099 0.000 1.033 209 Q CA 0.335 56.040 55.803 -0.163 0.000 0.903 209 Q CB 0.612 29.216 28.738 -0.223 0.000 1.195 209 Q HN 0.372 nan 8.270 nan 0.000 0.386 210 K N 3.794 124.153 120.400 -0.068 0.000 2.348 210 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 210 K C 0.640 177.220 176.600 -0.033 0.000 1.052 210 K CA 0.204 56.465 56.287 -0.044 0.000 1.004 210 K CB 0.336 32.816 32.500 -0.033 0.000 0.873 210 K HN 0.651 nan 8.250 nan 0.000 0.523 211 I N 0.000 120.548 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494