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 1g0u_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADNLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVNGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKI DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKT 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 0.000 174.768 174.700 0.114 0.000 1.109 -8 T CA 0.000 62.169 62.100 0.115 0.000 1.349 -8 T CB 0.000 68.905 68.868 0.062 0.000 0.612 -7 Q N 1.577 121.495 119.800 0.197 0.000 3.022 -7 Q HA 0.803 5.143 4.340 -0.000 0.000 0.313 -7 Q C -1.450 174.410 176.000 -0.234 0.000 1.018 -7 Q CA -1.399 54.422 55.803 0.030 0.000 0.799 -7 Q CB 1.701 30.471 28.738 0.053 0.000 1.498 -7 Q HN 0.517 nan 8.270 nan 0.000 0.494 -6 Q N -0.577 118.944 119.800 -0.465 0.000 2.263 -6 Q HA 0.525 4.865 4.340 -0.000 0.000 0.262 -6 Q C -2.787 172.791 176.000 -0.703 0.000 0.984 -6 Q CA -2.097 53.253 55.803 -0.756 0.000 0.813 -6 Q CB 1.988 30.492 28.738 -0.390 0.000 1.299 -6 Q HN 0.412 nan 8.270 nan 0.000 0.428 -5 P HA 0.004 nan 4.420 nan 0.000 0.268 -5 P C -0.285 176.817 177.300 -0.329 0.000 1.208 -5 P CA -0.119 62.635 63.100 -0.577 0.000 0.777 -5 P CB 1.251 32.576 31.700 -0.626 0.000 0.875 -4 I N 0.396 120.860 120.570 -0.177 0.000 4.398 -4 I HA 0.082 4.252 4.170 -0.000 0.000 0.240 -4 I C 0.740 176.832 176.117 -0.041 0.000 1.053 -4 I CA 0.225 61.441 61.300 -0.140 0.000 1.750 -4 I CB -0.683 37.289 38.000 -0.046 0.000 1.561 -4 I HN 0.016 nan 8.210 nan 0.000 0.454 -3 V N 3.238 123.220 119.914 0.112 0.000 2.530 -3 V HA 0.391 4.511 4.120 -0.000 0.000 0.282 -3 V C 0.180 176.358 176.094 0.140 0.000 1.048 -3 V CA 0.018 62.447 62.300 0.216 0.000 0.997 -3 V CB 0.755 32.771 31.823 0.322 0.000 0.987 -3 V HN 0.693 nan 8.190 nan 0.000 0.477 -2 T N 1.647 116.286 114.554 0.142 0.000 2.883 -2 T HA 0.841 5.191 4.350 -0.000 0.000 0.296 -2 T C -0.114 174.672 174.700 0.143 0.000 1.117 -2 T CA -0.304 61.870 62.100 0.124 0.000 1.006 -2 T CB 2.049 70.972 68.868 0.093 0.000 1.191 -2 T HN 0.905 nan 8.240 nan 0.000 0.508 2 S N 0.229 116.025 115.700 0.159 0.000 2.536 2 S HA 0.313 4.783 4.470 -0.000 0.000 0.290 2 S C -0.357 174.310 174.600 0.111 0.000 1.302 2 S CA -0.250 58.031 58.200 0.134 0.000 1.037 2 S CB 0.157 63.442 63.200 0.142 0.000 0.804 2 S HN 0.634 nan 8.310 nan 0.000 0.506 3 V N 3.432 123.409 119.914 0.105 0.000 2.524 3 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 3 V C -0.057 176.090 176.094 0.089 0.000 1.035 3 V CA -0.648 61.711 62.300 0.098 0.000 0.867 3 V CB 1.190 33.078 31.823 0.108 0.000 1.004 3 V HN 0.788 nan 8.190 nan 0.000 0.426 4 I N 2.924 123.533 120.570 0.066 0.000 2.707 4 I HA 1.037 5.207 4.170 -0.000 0.000 0.309 4 I C -0.061 176.092 176.117 0.059 0.000 1.001 4 I CA -0.418 60.914 61.300 0.054 0.000 1.129 4 I CB 2.311 40.326 38.000 0.024 0.000 1.308 4 I HN 0.676 nan 8.210 nan 0.000 0.466 5 S N 4.557 120.290 115.700 0.055 0.000 2.611 5 S HA 0.755 5.225 4.470 -0.000 0.000 0.270 5 S C -0.827 173.803 174.600 0.051 0.000 1.131 5 S CA -0.965 57.272 58.200 0.061 0.000 0.826 5 S CB 1.722 64.962 63.200 0.066 0.000 1.095 5 S HN 1.090 nan 8.310 nan 0.000 0.461 6 M N -0.229 119.409 119.600 0.065 0.000 2.833 6 M HA 0.666 5.146 4.480 -0.000 0.000 0.270 6 M C -2.231 174.120 176.300 0.086 0.000 1.209 6 M CA -0.924 54.411 55.300 0.059 0.000 0.826 6 M CB 2.044 34.683 32.600 0.065 0.000 1.657 6 M HN 0.826 nan 8.290 nan 0.000 0.492 7 K N 0.819 121.253 120.400 0.056 0.000 2.259 7 K HA 0.738 5.058 4.320 -0.000 0.000 0.252 7 K C -1.850 174.800 176.600 0.083 0.000 0.936 7 K CA -0.650 55.650 56.287 0.021 0.000 0.810 7 K CB 1.677 34.138 32.500 -0.065 0.000 1.143 7 K HN 0.738 nan 8.250 nan 0.000 0.427 8 Y N -0.615 119.685 120.300 0.001 0.000 2.598 8 Y HA 0.289 4.839 4.550 -0.000 0.000 0.340 8 Y C 0.862 176.763 175.900 0.003 0.000 1.038 8 Y CA -1.218 56.883 58.100 0.002 0.000 1.100 8 Y CB 0.678 39.141 38.460 0.005 0.000 1.281 8 Y HN 0.784 nan 8.280 nan 0.000 0.488 9 D N 0.063 120.543 120.400 0.132 0.000 2.286 9 D HA -0.325 4.315 4.640 -0.000 0.000 0.195 9 D C 0.108 176.389 176.300 -0.032 0.000 1.012 9 D CA 2.415 56.443 54.000 0.047 0.000 0.901 9 D CB -0.506 40.348 40.800 0.090 0.000 0.903 9 D HN 0.859 nan 8.370 nan 0.000 0.451 10 N N -1.174 117.472 118.700 -0.090 0.000 2.170 10 N HA 0.398 5.138 4.740 -0.000 0.000 0.222 10 N C 0.549 175.811 175.510 -0.412 0.000 1.218 10 N CA 0.155 53.122 53.050 -0.138 0.000 0.889 10 N CB 1.605 40.141 38.487 0.083 0.000 1.083 10 N HN 0.340 nan 8.380 nan 0.000 0.520 11 G N 0.403 108.586 108.800 -1.027 0.000 2.435 11 G HA2 0.357 4.317 3.960 -0.000 0.000 0.228 11 G HA3 0.357 4.317 3.960 -0.000 0.000 0.228 11 G C -1.889 172.468 174.900 -0.905 0.000 1.198 11 G CA -0.073 44.510 45.100 -0.861 0.000 0.948 11 G HN 0.128 nan 8.290 nan 0.000 0.487 12 V N -1.968 117.734 119.914 -0.354 0.000 3.087 12 V HA 0.884 5.004 4.120 -0.000 0.000 0.306 12 V C -0.898 175.361 176.094 0.275 0.000 1.187 12 V CA -1.081 61.223 62.300 0.007 0.000 0.999 12 V CB 1.747 33.574 31.823 0.007 0.000 1.049 12 V HN 0.947 nan 8.190 nan 0.000 0.431 13 I N 3.050 123.772 120.570 0.255 0.000 2.828 13 I HA 0.696 4.866 4.170 -0.000 0.000 0.302 13 I C -0.912 175.276 176.117 0.118 0.000 1.101 13 I CA -0.768 60.643 61.300 0.185 0.000 1.031 13 I CB 2.321 40.410 38.000 0.147 0.000 1.231 13 I HN 0.796 nan 8.210 nan 0.000 0.427 14 I N 2.987 123.611 120.570 0.090 0.000 2.918 14 I HA 0.787 4.957 4.170 -0.000 0.000 0.301 14 I C -1.625 174.533 176.117 0.069 0.000 1.312 14 I CA -0.230 61.119 61.300 0.081 0.000 1.007 14 I CB 2.187 40.242 38.000 0.092 0.000 1.281 14 I HN 0.780 nan 8.210 nan 0.000 0.440 15 A N 4.726 127.594 122.820 0.079 0.000 2.606 15 A HA 1.003 5.323 4.320 -0.000 0.000 0.293 15 A C -1.789 175.859 177.584 0.107 0.000 1.082 15 A CA -0.034 52.069 52.037 0.110 0.000 0.685 15 A CB 1.846 20.938 19.000 0.154 0.000 1.284 15 A HN 1.427 nan 8.150 nan 0.000 0.408 16 A N 1.292 124.202 122.820 0.149 0.000 2.577 16 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 16 A C -0.722 176.966 177.584 0.173 0.000 1.060 16 A CA -0.048 52.066 52.037 0.127 0.000 0.697 16 A CB 0.734 19.807 19.000 0.121 0.000 1.281 16 A HN 1.460 nan 8.150 nan 0.000 0.402 17 D N 0.824 121.309 120.400 0.141 0.000 2.314 17 D HA 0.161 4.801 4.640 -0.000 0.000 0.252 17 D C -0.211 176.181 176.300 0.153 0.000 1.295 17 D CA -0.103 53.998 54.000 0.169 0.000 0.995 17 D CB 0.316 41.184 40.800 0.113 0.000 1.125 17 D HN 0.230 nan 8.370 nan 0.000 0.537 18 N N -0.931 117.851 118.700 0.137 0.000 2.644 18 N HA 0.244 4.984 4.740 -0.000 0.000 0.313 18 N C -1.225 174.362 175.510 0.129 0.000 1.863 18 N CA -0.405 52.720 53.050 0.125 0.000 0.918 18 N CB 0.325 38.875 38.487 0.105 0.000 1.320 18 N HN 0.281 nan 8.380 nan 0.000 0.490 19 L N 0.138 121.444 121.223 0.138 0.000 2.346 19 L HA 0.812 5.152 4.340 -0.000 0.000 0.274 19 L C 0.074 177.048 176.870 0.174 0.000 1.007 19 L CA -0.668 54.261 54.840 0.149 0.000 0.818 19 L CB 1.894 44.035 42.059 0.137 0.000 1.284 19 L HN 0.190 nan 8.230 nan 0.000 0.424 20 G N 2.279 111.208 108.800 0.215 0.000 2.728 20 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 20 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 20 G C -1.186 173.844 174.900 0.216 0.000 1.401 20 G CA -0.319 44.942 45.100 0.268 0.000 1.007 20 G HN 0.591 nan 8.290 nan 0.000 0.527 21 S N 0.888 116.691 115.700 0.172 0.000 2.541 21 S HA 0.321 4.791 4.470 -0.000 0.000 0.283 21 S C -0.885 173.817 174.600 0.170 0.000 1.196 21 S CA -0.501 57.778 58.200 0.131 0.000 1.062 21 S CB 1.583 64.851 63.200 0.113 0.000 1.009 21 S HN 0.582 nan 8.310 nan 0.000 0.502 22 Y N 2.557 122.847 120.300 -0.016 0.000 2.921 22 Y HA 0.476 5.026 4.550 -0.000 0.000 0.346 22 Y C 1.002 176.894 175.900 -0.014 0.000 1.182 22 Y CA 0.670 58.761 58.100 -0.015 0.000 1.319 22 Y CB -0.754 37.670 38.460 -0.059 0.000 1.403 22 Y HN 1.059 nan 8.280 nan 0.000 0.554 23 G N 1.425 110.195 108.800 -0.050 0.000 2.866 23 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.274 23 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.274 23 G C 1.006 175.917 174.900 0.017 0.000 1.413 23 G CA 0.414 45.474 45.100 -0.067 0.000 0.997 23 G HN 0.934 nan 8.290 nan 0.000 0.559 24 S N -0.136 115.583 115.700 0.032 0.000 2.523 24 S HA 0.572 5.042 4.470 -0.000 0.000 0.217 24 S C 0.704 175.336 174.600 0.053 0.000 0.996 24 S CA 0.995 59.222 58.200 0.045 0.000 0.921 24 S CB 0.636 63.856 63.200 0.034 0.000 0.829 24 S HN 1.488 nan 8.310 nan 0.000 0.495 25 L N 2.882 124.146 121.223 0.069 0.000 2.281 25 L HA 0.476 4.816 4.340 -0.000 0.000 0.285 25 L C -0.363 176.522 176.870 0.026 0.000 1.074 25 L CA -0.543 54.324 54.840 0.045 0.000 0.817 25 L CB 0.415 42.508 42.059 0.057 0.000 1.168 25 L HN 0.237 nan 8.230 nan 0.000 0.434 26 L N 6.443 127.671 121.223 0.008 0.000 2.391 26 L HA 0.280 4.620 4.340 -0.000 0.000 0.249 26 L C 1.604 178.429 176.870 -0.074 0.000 1.308 26 L CA -0.041 54.804 54.840 0.009 0.000 1.209 26 L CB -0.621 41.462 42.059 0.040 0.000 1.401 26 L HN 0.798 nan 8.230 nan 0.000 0.416 27 R N 1.500 121.888 120.500 -0.187 0.000 2.073 27 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 27 R C -0.089 175.812 176.300 -0.666 0.000 1.134 27 R CA 1.309 57.093 56.100 -0.527 0.000 0.952 27 R CB 0.230 29.998 30.300 -0.887 0.000 0.850 27 R HN 0.225 nan 8.270 nan 0.000 0.433 28 F N -0.406 119.573 119.950 0.048 0.000 2.449 28 F HA 0.303 4.830 4.527 -0.000 0.000 0.342 28 F C 0.429 176.259 175.800 0.051 0.000 1.127 28 F CA -0.931 57.094 58.000 0.042 0.000 0.975 28 F CB 1.786 40.813 39.000 0.044 0.000 1.146 28 F HN -0.101 nan 8.300 nan 0.000 0.444 29 N N 0.904 119.732 118.700 0.214 0.000 2.282 29 N HA 0.132 4.872 4.740 -0.000 0.000 0.185 29 N C 0.995 176.580 175.510 0.125 0.000 1.099 29 N CA 0.075 53.208 53.050 0.138 0.000 0.878 29 N CB 0.528 39.069 38.487 0.091 0.000 0.993 29 N HN 0.745 nan 8.380 nan 0.000 0.481 30 G N 0.589 109.472 108.800 0.138 0.000 4.649 30 G HA2 0.374 4.334 3.960 -0.000 0.000 0.312 30 G HA3 0.374 4.334 3.960 -0.000 0.000 0.312 30 G C -0.874 174.079 174.900 0.089 0.000 1.403 30 G CA -0.118 45.039 45.100 0.095 0.000 1.248 30 G HN -0.047 nan 8.290 nan 0.000 0.581 31 V N 1.148 121.127 119.914 0.108 0.000 2.326 31 V HA 0.254 4.374 4.120 -0.000 0.000 0.281 31 V C -0.206 175.951 176.094 0.105 0.000 1.015 31 V CA -0.933 61.425 62.300 0.097 0.000 0.823 31 V CB 1.326 33.222 31.823 0.122 0.000 1.009 31 V HN 0.541 nan 8.190 nan 0.000 0.436 32 E N 4.591 124.850 120.200 0.098 0.000 2.316 32 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 32 E C 0.634 177.311 176.600 0.129 0.000 1.029 32 E CA 0.166 56.644 56.400 0.131 0.000 0.871 32 E CB 0.643 30.427 29.700 0.141 0.000 1.022 32 E HN 0.513 nan 8.360 nan 0.000 0.418 33 R N 3.868 124.457 120.500 0.148 0.000 2.543 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.323 33 R C -0.271 176.120 176.300 0.152 0.000 1.002 33 R CA -0.223 55.958 56.100 0.135 0.000 1.106 33 R CB 0.347 30.723 30.300 0.126 0.000 1.280 33 R HN 0.374 nan 8.270 nan 0.000 0.549 34 L N 1.834 123.181 121.223 0.207 0.000 2.305 34 L HA 0.498 4.838 4.340 -0.000 0.000 0.284 34 L C -0.557 176.461 176.870 0.247 0.000 1.013 34 L CA -0.816 54.173 54.840 0.249 0.000 0.819 34 L CB 1.815 44.065 42.059 0.318 0.000 1.227 34 L HN -0.034 nan 8.230 nan 0.000 0.417 35 I N 5.877 126.546 120.570 0.165 0.000 2.371 35 I HA 0.285 4.455 4.170 -0.000 0.000 0.282 35 I C -2.080 174.081 176.117 0.074 0.000 1.031 35 I CA -1.702 59.651 61.300 0.088 0.000 1.180 35 I CB 1.523 39.562 38.000 0.064 0.000 1.336 35 I HN 0.319 nan 8.210 nan 0.000 0.467 36 P HA 0.120 nan 4.420 nan 0.000 0.276 36 P C -0.643 176.650 177.300 -0.011 0.000 1.230 36 P CA -0.131 62.978 63.100 0.015 0.000 0.776 36 P CB 1.608 33.260 31.700 -0.079 0.000 0.888 37 V N 3.624 123.543 119.914 0.009 0.000 2.305 37 V HA 0.558 4.678 4.120 -0.000 0.000 0.275 37 V C 0.933 177.017 176.094 -0.016 0.000 1.020 37 V CA 0.463 62.758 62.300 -0.007 0.000 0.811 37 V CB 0.160 31.987 31.823 0.007 0.000 1.031 37 V HN 1.111 nan 8.190 nan 0.000 0.439 38 G N 5.140 113.922 108.800 -0.028 0.000 2.584 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.229 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.229 38 G C 0.114 175.003 174.900 -0.019 0.000 1.320 38 G CA 0.249 45.332 45.100 -0.028 0.000 0.891 38 G HN 0.913 nan 8.290 nan 0.000 0.573 39 D N -0.282 120.108 120.400 -0.015 0.000 2.368 39 D HA 0.126 4.766 4.640 -0.000 0.000 0.218 39 D C 0.991 177.293 176.300 0.004 0.000 1.112 39 D CA 0.708 54.707 54.000 -0.003 0.000 0.834 39 D CB -0.860 39.938 40.800 -0.005 0.000 0.953 39 D HN 0.930 nan 8.370 nan 0.000 0.505 40 N N -1.494 117.204 118.700 -0.004 0.000 2.217 40 N HA 0.080 4.820 4.740 -0.000 0.000 0.239 40 N C -0.889 174.621 175.510 0.001 0.000 1.330 40 N CA -0.530 52.516 53.050 -0.007 0.000 0.838 40 N CB 0.851 39.314 38.487 -0.039 0.000 1.287 40 N HN -0.169 nan 8.380 nan 0.000 0.498 41 T N 0.545 115.112 114.554 0.022 0.000 2.982 41 T HA 0.378 4.728 4.350 -0.000 0.000 0.321 41 T C -1.330 173.418 174.700 0.080 0.000 1.229 41 T CA -0.459 61.667 62.100 0.044 0.000 1.044 41 T CB 2.628 71.504 68.868 0.012 0.000 1.184 41 T HN -0.047 nan 8.240 nan 0.000 0.477 42 V N 2.259 122.242 119.914 0.115 0.000 2.638 42 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 42 V C -0.649 175.532 176.094 0.144 0.000 1.052 42 V CA -0.825 61.562 62.300 0.145 0.000 0.885 42 V CB 2.121 34.054 31.823 0.183 0.000 0.999 42 V HN 0.729 nan 8.190 nan 0.000 0.424 43 V N 3.434 123.430 119.914 0.137 0.000 2.357 43 V HA 0.695 4.815 4.120 -0.000 0.000 0.284 43 V C 0.712 176.883 176.094 0.128 0.000 1.018 43 V CA -0.194 62.186 62.300 0.133 0.000 0.841 43 V CB 1.700 33.593 31.823 0.117 0.000 0.991 43 V HN 1.005 nan 8.190 nan 0.000 0.437 44 G N 5.842 114.716 108.800 0.123 0.000 2.322 44 G HA2 0.715 4.675 3.960 -0.000 0.000 0.309 44 G HA3 0.715 4.675 3.960 -0.000 0.000 0.309 44 G C -0.763 174.194 174.900 0.094 0.000 1.121 44 G CA -0.365 44.805 45.100 0.116 0.000 0.886 44 G HN 0.606 nan 8.290 nan 0.000 0.447 45 I N 1.664 122.290 120.570 0.093 0.000 2.545 45 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 45 I C 0.124 176.294 176.117 0.088 0.000 1.040 45 I CA -0.776 60.569 61.300 0.075 0.000 1.068 45 I CB 2.456 40.500 38.000 0.073 0.000 1.251 45 I HN 0.586 nan 8.210 nan 0.000 0.424 46 S N 3.280 119.029 115.700 0.082 0.000 2.634 46 S HA 1.017 5.487 4.470 -0.000 0.000 0.296 46 S C -0.135 174.533 174.600 0.113 0.000 1.104 46 S CA -0.109 58.154 58.200 0.105 0.000 0.920 46 S CB 2.413 65.681 63.200 0.114 0.000 1.111 46 S HN 1.317 nan 8.310 nan 0.000 0.493 47 G N 0.921 109.805 108.800 0.141 0.000 2.341 47 G HA2 0.004 3.964 3.960 -0.000 0.000 0.196 47 G HA3 0.004 3.964 3.960 -0.000 0.000 0.196 47 G C -1.327 173.674 174.900 0.168 0.000 1.231 47 G CA -0.240 44.972 45.100 0.186 0.000 1.155 47 G HN 0.973 nan 8.290 nan 0.000 0.529 48 D N 0.964 121.481 120.400 0.194 0.000 2.390 48 D HA 0.280 4.920 4.640 -0.000 0.000 0.249 48 D C 1.703 178.073 176.300 0.117 0.000 1.144 48 D CA -0.490 53.587 54.000 0.130 0.000 0.880 48 D CB 0.653 41.526 40.800 0.123 0.000 1.182 48 D HN 0.230 nan 8.370 nan 0.000 0.451 49 I N 3.048 123.680 120.570 0.105 0.000 2.233 49 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 49 I C 2.593 178.758 176.117 0.079 0.000 1.093 49 I CA 0.886 62.243 61.300 0.095 0.000 1.380 49 I CB -1.633 36.427 38.000 0.099 0.000 1.067 49 I HN 0.495 nan 8.210 nan 0.000 0.413 50 S N 1.036 116.778 115.700 0.070 0.000 2.374 50 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 50 S C 1.605 176.251 174.600 0.077 0.000 1.037 50 S CA 1.688 59.924 58.200 0.060 0.000 1.024 50 S CB -0.606 62.622 63.200 0.047 0.000 0.861 50 S HN 0.371 nan 8.310 nan 0.000 0.456 51 D N 0.927 121.373 120.400 0.077 0.000 2.219 51 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 51 D C 1.833 178.205 176.300 0.119 0.000 0.970 51 D CA 1.048 55.096 54.000 0.079 0.000 0.851 51 D CB -0.366 40.484 40.800 0.083 0.000 0.943 51 D HN 0.507 nan 8.370 nan 0.000 0.488 52 M N 0.163 119.826 119.600 0.105 0.000 2.156 52 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 52 M C 1.854 178.212 176.300 0.096 0.000 1.067 52 M CA 1.319 56.678 55.300 0.098 0.000 1.131 52 M CB 0.045 32.698 32.600 0.089 0.000 1.368 52 M HN -0.116 nan 8.290 nan 0.000 0.416 53 Q N -0.988 118.865 119.800 0.088 0.000 2.135 53 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 53 Q C 1.892 177.947 176.000 0.092 0.000 0.981 53 Q CA 2.210 58.055 55.803 0.069 0.000 0.856 53 Q CB -0.482 28.285 28.738 0.049 0.000 0.902 53 Q HN 0.716 nan 8.270 nan 0.000 0.425 54 H N 0.423 119.507 119.070 0.022 0.000 2.326 54 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 54 H C 1.828 177.171 175.328 0.025 0.000 1.081 54 H CA 1.652 57.713 56.048 0.021 0.000 1.334 54 H CB -0.046 29.728 29.762 0.021 0.000 1.385 54 H HN 0.135 nan 8.280 nan 0.000 0.504 55 I N 0.572 121.233 120.570 0.152 0.000 2.335 55 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 55 I C 2.348 178.477 176.117 0.020 0.000 1.129 55 I CA 1.316 62.661 61.300 0.074 0.000 1.402 55 I CB -0.298 37.756 38.000 0.089 0.000 1.069 55 I HN 0.468 nan 8.210 nan 0.000 0.424 56 E N 0.703 120.916 120.200 0.021 0.000 2.007 56 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 56 E C 2.324 178.905 176.600 -0.031 0.000 0.999 56 E CA 1.240 57.642 56.400 0.004 0.000 0.811 56 E CB -0.145 29.560 29.700 0.008 0.000 0.762 56 E HN 0.312 nan 8.360 nan 0.000 0.450 57 R N 0.588 121.052 120.500 -0.059 0.000 2.133 57 R HA -0.213 4.127 4.340 -0.000 0.000 0.245 57 R C 2.516 178.752 176.300 -0.106 0.000 1.137 57 R CA 1.532 57.578 56.100 -0.090 0.000 0.947 57 R CB -0.404 29.823 30.300 -0.122 0.000 0.865 57 R HN 0.182 nan 8.270 nan 0.000 0.437 58 L N 0.366 121.501 121.223 -0.146 0.000 2.079 58 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 58 L C 2.412 179.283 176.870 0.001 0.000 1.081 58 L CA 1.231 56.031 54.840 -0.067 0.000 0.752 58 L CB -0.388 41.658 42.059 -0.021 0.000 0.896 58 L HN 0.314 nan 8.230 nan 0.000 0.433 59 L N -0.627 120.600 121.223 0.006 0.000 2.109 59 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 59 L C 2.645 179.489 176.870 -0.044 0.000 1.086 59 L CA 1.183 56.026 54.840 0.005 0.000 0.760 59 L CB -0.402 41.671 42.059 0.024 0.000 0.910 59 L HN 0.199 nan 8.230 nan 0.000 0.437 60 K N 0.147 120.516 120.400 -0.052 0.000 2.009 60 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 60 K C 1.701 178.242 176.600 -0.099 0.000 1.049 60 K CA 1.826 58.072 56.287 -0.068 0.000 0.929 60 K CB -0.281 32.183 32.500 -0.060 0.000 0.714 60 K HN 0.238 nan 8.250 nan 0.000 0.440 61 D N 1.121 121.460 120.400 -0.102 0.000 2.182 61 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 61 D C 1.757 177.947 176.300 -0.183 0.000 0.986 61 D CA 0.654 54.574 54.000 -0.133 0.000 0.847 61 D CB -0.188 40.549 40.800 -0.104 0.000 0.942 61 D HN 0.040 nan 8.370 nan 0.000 0.467 62 L N 0.645 121.762 121.223 -0.176 0.000 2.046 62 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 62 L C 2.171 178.924 176.870 -0.195 0.000 1.077 62 L CA 1.191 55.893 54.840 -0.230 0.000 0.747 62 L CB -0.477 41.444 42.059 -0.231 0.000 0.896 62 L HN -0.006 nan 8.230 nan 0.000 0.432 63 V N -0.429 119.394 119.914 -0.152 0.000 2.223 63 V HA -0.303 3.817 4.120 -0.000 0.000 0.244 63 V C 2.591 178.570 176.094 -0.191 0.000 1.045 63 V CA 2.228 64.447 62.300 -0.134 0.000 1.000 63 V CB -1.010 30.754 31.823 -0.098 0.000 0.635 63 V HN 0.447 nan 8.190 nan 0.000 0.445 64 T N -0.308 114.111 114.554 -0.225 0.000 2.592 64 T HA -0.344 4.006 4.350 -0.000 0.000 0.267 64 T C 1.900 176.198 174.700 -0.670 0.000 1.060 64 T CA 2.347 64.242 62.100 -0.343 0.000 1.167 64 T CB -0.373 68.314 68.868 -0.302 0.000 0.863 64 T HN 0.554 nan 8.240 nan 0.000 0.431 65 E N 0.642 120.447 120.200 -0.659 0.000 2.267 65 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 65 E C 1.914 178.289 176.600 -0.375 0.000 0.998 65 E CA 0.967 56.949 56.400 -0.697 0.000 0.830 65 E CB -0.196 29.299 29.700 -0.342 0.000 0.751 65 E HN 0.466 nan 8.360 nan 0.000 0.491 66 N N -0.801 117.740 118.700 -0.264 0.000 2.416 66 N HA -0.004 4.736 4.740 -0.000 0.000 0.177 66 N C 1.387 176.851 175.510 -0.076 0.000 1.036 66 N CA 0.986 53.957 53.050 -0.131 0.000 0.901 66 N CB -0.034 38.393 38.487 -0.099 0.000 0.976 66 N HN 0.193 nan 8.380 nan 0.000 0.444 67 A N -0.261 122.491 122.820 -0.114 0.000 1.929 67 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 67 A C 0.681 178.345 177.584 0.133 0.000 1.176 67 A CA 0.606 52.639 52.037 -0.007 0.000 0.628 67 A CB -0.918 18.071 19.000 -0.019 0.000 0.816 67 A HN 0.406 nan 8.150 nan 0.000 0.444 68 Y N 1.096 121.379 120.300 -0.028 0.000 2.910 68 Y HA -0.045 4.505 4.550 -0.000 0.000 0.350 68 Y C 1.041 176.926 175.900 -0.024 0.000 1.194 68 Y CA -0.485 57.599 58.100 -0.026 0.000 1.305 68 Y CB -1.970 36.472 38.460 -0.030 0.000 1.227 68 Y HN 0.284 nan 8.280 nan 0.000 0.484 69 L N -1.047 120.184 121.223 0.012 0.000 4.571 69 L HA -0.325 4.015 4.340 -0.000 0.000 0.547 69 L C 1.138 178.015 176.870 0.012 0.000 0.909 69 L CA 0.603 55.450 54.840 0.011 0.000 0.901 69 L CB -1.651 40.415 42.059 0.012 0.000 1.881 69 L HN 0.393 nan 8.230 nan 0.000 0.984 70 A N -0.221 122.606 122.820 0.011 0.000 2.569 70 A HA 0.356 4.676 4.320 -0.000 0.000 0.288 70 A C 1.008 178.592 177.584 0.001 0.000 1.326 70 A CA 1.228 53.269 52.037 0.006 0.000 0.978 70 A CB -0.180 18.824 19.000 0.006 0.000 1.054 70 A HN 0.708 nan 8.150 nan 0.000 0.558 71 A N 2.246 125.100 122.820 0.056 0.000 2.261 71 A HA 0.645 4.965 4.320 -0.000 0.000 0.143 71 A C 1.261 178.884 177.584 0.064 0.000 1.427 71 A CA 0.869 52.925 52.037 0.032 0.000 2.118 71 A CB -1.087 17.910 19.000 -0.004 0.000 2.116 71 A HN 2.313 nan 8.150 nan 0.000 1.034 75 E N 2.800 122.684 120.200 -0.526 0.000 2.283 75 E HA 0.305 4.655 4.350 -0.000 0.000 0.271 75 E C -1.867 174.422 176.600 -0.518 0.000 1.031 75 E CA -1.730 54.261 56.400 -0.680 0.000 0.868 75 E CB 1.757 30.698 29.700 -1.264 0.000 1.094 75 E HN 0.249 nan 8.360 nan 0.000 0.401 76 P HA -0.190 nan 4.420 nan 0.000 0.216 76 P C 1.464 178.330 177.300 -0.723 0.000 1.150 76 P CA 1.818 64.643 63.100 -0.458 0.000 0.837 76 P CB 0.189 31.621 31.700 -0.447 0.000 0.786 77 S N -2.040 113.110 115.700 -0.918 0.000 2.383 77 S HA -0.235 4.235 4.470 -0.000 0.000 0.229 77 S C 1.858 176.424 174.600 -0.057 0.000 1.030 77 S CA 1.236 59.038 58.200 -0.665 0.000 1.002 77 S CB -1.734 61.243 63.200 -0.371 0.000 0.829 77 S HN 0.042 nan 8.310 nan 0.000 0.467 78 Y N 1.812 122.034 120.300 -0.130 0.000 2.163 78 Y HA 0.156 4.706 4.550 -0.000 0.000 0.288 78 Y C 2.394 178.299 175.900 0.009 0.000 1.136 78 Y CA -0.317 57.758 58.100 -0.042 0.000 1.147 78 Y CB -1.199 37.223 38.460 -0.063 0.000 0.987 78 Y HN 0.260 nan 8.280 nan 0.000 0.509 79 I N -1.010 119.648 120.570 0.146 0.000 2.226 79 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 79 I C 2.383 178.614 176.117 0.191 0.000 1.100 79 I CA 1.548 62.936 61.300 0.147 0.000 1.374 79 I CB -0.552 37.498 38.000 0.083 0.000 1.057 79 I HN 0.084 nan 8.210 nan 0.000 0.413 80 F N 1.970 121.946 119.950 0.043 0.000 2.046 80 F HA -0.309 4.218 4.527 -0.000 0.000 0.297 80 F C 2.574 178.446 175.800 0.120 0.000 1.123 80 F CA 2.107 60.178 58.000 0.119 0.000 1.199 80 F CB -0.154 38.995 39.000 0.249 0.000 0.972 80 F HN -0.063 nan 8.300 nan 0.000 0.474 81 E N -0.345 119.897 120.200 0.069 0.000 2.114 81 E HA -0.322 4.028 4.350 -0.000 0.000 0.199 81 E C 1.995 178.555 176.600 -0.067 0.000 1.008 81 E CA 1.938 58.318 56.400 -0.033 0.000 0.810 81 E CB -0.800 28.981 29.700 0.135 0.000 0.739 81 E HN 0.636 nan 8.360 nan 0.000 0.456 82 Y N 0.581 120.828 120.300 -0.089 0.000 2.070 82 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 82 Y C 1.929 177.753 175.900 -0.127 0.000 1.148 82 Y CA 1.927 59.979 58.100 -0.079 0.000 1.125 82 Y CB -0.621 37.814 38.460 -0.041 0.000 0.975 82 Y HN 0.055 nan 8.280 nan 0.000 0.492 83 L N -0.313 120.755 121.223 -0.258 0.000 1.990 83 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 83 L C 2.800 179.428 176.870 -0.403 0.000 1.072 83 L CA 1.468 56.097 54.840 -0.351 0.000 0.755 83 L CB -1.272 40.665 42.059 -0.203 0.000 0.889 83 L HN 0.380 nan 8.230 nan 0.000 0.432 84 A N -0.276 122.200 122.820 -0.573 0.000 1.873 84 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 84 A C 2.339 179.778 177.584 -0.243 0.000 1.193 84 A CA 2.706 54.449 52.037 -0.490 0.000 0.629 84 A CB -1.151 17.446 19.000 -0.671 0.000 0.826 84 A HN 0.439 nan 8.150 nan 0.000 0.447 85 T N -0.226 114.199 114.554 -0.216 0.000 2.665 85 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 85 T C 1.892 176.522 174.700 -0.117 0.000 1.035 85 T CA 1.772 63.811 62.100 -0.102 0.000 1.151 85 T CB -0.610 68.207 68.868 -0.084 0.000 0.862 85 T HN 0.190 nan 8.240 nan 0.000 0.438 86 V N 1.824 121.585 119.914 -0.256 0.000 2.287 86 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 86 V C 2.631 178.636 176.094 -0.148 0.000 1.053 86 V CA 1.515 63.671 62.300 -0.239 0.000 1.027 86 V CB -0.652 30.953 31.823 -0.363 0.000 0.646 86 V HN 0.423 nan 8.190 nan 0.000 0.447 87 M N -0.863 118.648 119.600 -0.149 0.000 2.065 87 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 87 M C 2.265 178.536 176.300 -0.049 0.000 1.069 87 M CA 1.993 57.229 55.300 -0.107 0.000 1.110 87 M CB -1.430 31.095 32.600 -0.125 0.000 1.328 87 M HN 0.478 nan 8.290 nan 0.000 0.405 88 Y N 0.952 121.171 120.300 -0.134 0.000 2.333 88 Y HA -0.249 4.301 4.550 -0.000 0.000 0.290 88 Y C 2.415 178.266 175.900 -0.082 0.000 1.144 88 Y CA 1.467 59.509 58.100 -0.097 0.000 1.228 88 Y CB 0.072 38.484 38.460 -0.081 0.000 0.985 88 Y HN 0.378 nan 8.280 nan 0.000 0.542 89 Q N -0.760 118.957 119.800 -0.138 0.000 2.123 89 Q HA -0.099 4.241 4.340 -0.000 0.000 0.196 89 Q C 2.227 178.113 176.000 -0.189 0.000 0.958 89 Q CA 0.516 56.203 55.803 -0.193 0.000 0.841 89 Q CB 0.017 28.697 28.738 -0.096 0.000 0.915 89 Q HN 0.311 nan 8.270 nan 0.000 0.455 90 R N 1.302 121.716 120.500 -0.144 0.000 2.096 90 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 90 R C 1.045 177.258 176.300 -0.144 0.000 1.127 90 R CA 0.851 56.878 56.100 -0.122 0.000 0.968 90 R CB -0.616 29.623 30.300 -0.102 0.000 0.861 90 R HN 0.177 nan 8.270 nan 0.000 0.440 91 R N 1.630 122.019 120.500 -0.184 0.000 2.605 91 R HA 0.072 4.412 4.340 -0.000 0.000 0.271 91 R C 0.226 176.392 176.300 -0.223 0.000 1.418 91 R CA 0.400 56.387 56.100 -0.188 0.000 1.102 91 R CB -0.056 30.140 30.300 -0.172 0.000 1.131 91 R HN -0.109 nan 8.270 nan 0.000 0.554 92 M N 2.568 122.121 119.600 -0.078 0.000 2.756 92 M HA 0.160 4.640 4.480 -0.000 0.000 0.320 92 M C -0.308 175.979 176.300 -0.021 0.000 1.245 92 M CA 0.249 55.520 55.300 -0.048 0.000 0.972 92 M CB -0.691 31.891 32.600 -0.029 0.000 1.327 92 M HN 0.782 nan 8.290 nan 0.000 0.505 93 N N 1.939 120.619 118.700 -0.033 0.000 2.722 93 N HA 0.239 4.979 4.740 -0.000 0.000 0.242 93 N C -2.963 172.532 175.510 -0.025 0.000 1.398 93 N CA -0.956 52.091 53.050 -0.006 0.000 0.755 93 N CB 2.184 40.660 38.487 -0.019 0.000 1.268 93 N HN -0.026 nan 8.380 nan 0.000 0.522 94 P HA 0.164 nan 4.420 nan 0.000 0.276 94 P C -0.528 176.767 177.300 -0.008 0.000 1.252 94 P CA -0.447 62.614 63.100 -0.065 0.000 0.802 94 P CB 1.787 33.381 31.700 -0.176 0.000 1.035 95 L N 1.710 122.903 121.223 -0.050 0.000 2.282 95 L HA 0.225 4.565 4.340 -0.000 0.000 0.287 95 L C 0.805 177.683 176.870 0.013 0.000 1.075 95 L CA -0.573 54.263 54.840 -0.006 0.000 0.839 95 L CB 0.118 42.155 42.059 -0.037 0.000 1.219 95 L HN 0.471 nan 8.230 nan 0.000 0.434 96 W N 5.957 127.235 121.300 -0.037 0.000 1.534 96 W HA 0.061 4.721 4.660 -0.000 0.000 0.520 96 W C -0.465 176.046 176.519 -0.012 0.000 0.682 96 W CA 0.128 57.461 57.345 -0.020 0.000 2.176 96 W CB -0.125 29.327 29.460 -0.013 0.000 1.620 96 W HN 0.653 nan 8.180 nan 0.000 0.206 97 N N 1.086 119.790 118.700 0.007 0.000 2.853 97 N HA 0.690 5.430 4.740 -0.000 0.000 0.258 97 N C -1.491 173.975 175.510 -0.075 0.000 1.444 97 N CA -0.798 52.266 53.050 0.023 0.000 0.837 97 N CB 1.575 40.073 38.487 0.019 0.000 1.489 97 N HN 0.004 nan 8.380 nan 0.000 0.529 98 A N 0.796 123.575 122.820 -0.068 0.000 2.375 98 A HA 0.756 5.076 4.320 -0.000 0.000 0.295 98 A C -1.332 176.154 177.584 -0.163 0.000 1.066 98 A CA -0.347 51.575 52.037 -0.190 0.000 0.722 98 A CB 0.327 19.312 19.000 -0.025 0.000 1.206 98 A HN 0.564 nan 8.150 nan 0.000 0.435 99 I N 2.488 122.889 120.570 -0.282 0.000 2.608 99 I HA 0.505 4.675 4.170 -0.000 0.000 0.295 99 I C -0.841 175.229 176.117 -0.078 0.000 1.049 99 I CA -0.607 60.627 61.300 -0.110 0.000 1.063 99 I CB 2.278 40.242 38.000 -0.061 0.000 1.248 99 I HN 0.513 nan 8.210 nan 0.000 0.424 100 I N 5.551 126.150 120.570 0.047 0.000 2.436 100 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 100 I C -0.786 175.415 176.117 0.139 0.000 1.010 100 I CA -0.873 60.485 61.300 0.096 0.000 1.098 100 I CB 2.194 40.260 38.000 0.110 0.000 1.266 100 I HN 0.142 nan 8.210 nan 0.000 0.434 101 V N 5.838 125.866 119.914 0.190 0.000 2.347 101 V HA 0.628 4.748 4.120 -0.000 0.000 0.280 101 V C 0.235 176.483 176.094 0.255 0.000 1.021 101 V CA -0.383 62.084 62.300 0.279 0.000 0.847 101 V CB 1.285 33.408 31.823 0.499 0.000 0.990 101 V HN 0.808 nan 8.190 nan 0.000 0.444 102 A N 4.022 126.966 122.820 0.208 0.000 2.343 102 A HA 1.008 5.328 4.320 -0.000 0.000 0.316 102 A C 0.181 177.875 177.584 0.183 0.000 1.104 102 A CA 0.132 52.273 52.037 0.173 0.000 0.768 102 A CB 1.626 20.693 19.000 0.112 0.000 1.213 102 A HN 1.183 nan 8.150 nan 0.000 0.456 103 G N -0.188 108.733 108.800 0.201 0.000 2.489 103 G HA2 0.598 4.558 3.960 -0.000 0.000 0.305 103 G HA3 0.598 4.558 3.960 -0.000 0.000 0.305 103 G C -1.460 173.495 174.900 0.091 0.000 1.311 103 G CA 0.047 45.217 45.100 0.116 0.000 0.813 103 G HN 1.162 nan 8.290 nan 0.000 0.480 104 V N 0.142 120.068 119.914 0.021 0.000 3.119 104 V HA 0.384 4.504 4.120 -0.000 0.000 0.311 104 V C 1.269 177.334 176.094 -0.048 0.000 1.259 104 V CA 0.037 62.334 62.300 -0.005 0.000 1.067 104 V CB 1.753 33.560 31.823 -0.026 0.000 1.123 104 V HN 1.312 nan 8.190 nan 0.000 0.463 105 N N 1.185 119.864 118.700 -0.034 0.000 1.976 105 N HA -0.314 4.426 4.740 -0.000 0.000 0.225 105 N C 0.995 176.494 175.510 -0.018 0.000 1.427 105 N CA 2.725 55.763 53.050 -0.019 0.000 0.830 105 N CB -0.939 37.540 38.487 -0.012 0.000 1.340 105 N HN 1.932 nan 8.380 nan 0.000 0.650 106 G N -1.507 107.279 108.800 -0.024 0.000 2.307 106 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.210 106 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.210 106 G C -0.433 174.450 174.900 -0.029 0.000 1.005 106 G CA 0.134 45.219 45.100 -0.025 0.000 0.634 106 G HN 0.568 nan 8.290 nan 0.000 0.496 107 D N 2.190 122.580 120.400 -0.018 0.000 2.493 107 D HA 0.416 5.056 4.640 -0.000 0.000 0.240 107 D C 0.948 177.247 176.300 -0.002 0.000 1.142 107 D CA 0.587 54.581 54.000 -0.009 0.000 0.872 107 D CB 0.635 41.443 40.800 0.013 0.000 1.173 107 D HN 0.490 nan 8.370 nan 0.000 0.467 108 Q N 0.859 120.643 119.800 -0.026 0.000 2.340 108 Q HA 0.459 4.799 4.340 -0.000 0.000 0.249 108 Q C -0.666 175.361 176.000 0.046 0.000 0.957 108 Q CA -0.098 55.685 55.803 -0.032 0.000 0.882 108 Q CB 0.772 29.443 28.738 -0.111 0.000 1.235 108 Q HN 0.445 nan 8.270 nan 0.000 0.439 109 F N 2.196 122.090 119.950 -0.093 0.000 2.539 109 F HA 0.605 5.132 4.527 -0.000 0.000 0.318 109 F C -1.924 173.819 175.800 -0.095 0.000 1.135 109 F CA -1.120 56.823 58.000 -0.096 0.000 0.915 109 F CB 1.098 40.042 39.000 -0.093 0.000 1.176 109 F HN 0.430 nan 8.300 nan 0.000 0.440 110 L N 7.046 127.791 121.223 -0.797 0.000 2.491 110 L HA 0.623 4.963 4.340 -0.000 0.000 0.267 110 L C -1.321 175.083 176.870 -0.777 0.000 0.971 110 L CA -0.278 54.231 54.840 -0.551 0.000 0.857 110 L CB 1.584 43.491 42.059 -0.253 0.000 1.226 110 L HN 0.791 nan 8.230 nan 0.000 0.408 111 R N 2.966 123.026 120.500 -0.734 0.000 2.668 111 R HA 0.494 4.834 4.340 -0.000 0.000 0.272 111 R C -2.074 174.038 176.300 -0.313 0.000 1.019 111 R CA -0.667 55.000 56.100 -0.721 0.000 0.894 111 R CB 1.743 31.206 30.300 -1.395 0.000 1.228 111 R HN 0.573 nan 8.270 nan 0.000 0.460 112 Y N 3.020 123.110 120.300 -0.350 0.000 2.487 112 Y HA 0.742 5.292 4.550 -0.000 0.000 0.337 112 Y C -1.548 174.298 175.900 -0.090 0.000 1.076 112 Y CA -0.672 57.290 58.100 -0.230 0.000 1.115 112 Y CB 1.999 40.138 38.460 -0.534 0.000 1.235 112 Y HN 0.375 nan 8.280 nan 0.000 0.468 113 V N 5.680 125.313 119.914 -0.469 0.000 2.969 113 V HA 0.498 4.618 4.120 -0.000 0.000 0.304 113 V C -1.935 173.762 176.094 -0.661 0.000 1.192 113 V CA -0.458 61.645 62.300 -0.329 0.000 0.962 113 V CB 1.912 33.648 31.823 -0.145 0.000 1.045 113 V HN 1.059 nan 8.190 nan 0.000 0.428 114 N N 4.547 123.011 118.700 -0.394 0.000 2.701 114 N HA 0.428 5.168 4.740 -0.000 0.000 0.290 114 N C 0.946 176.352 175.510 -0.174 0.000 1.338 114 N CA -0.420 52.453 53.050 -0.296 0.000 0.799 114 N CB 0.870 39.291 38.487 -0.110 0.000 1.491 114 N HN 0.811 nan 8.380 nan 0.000 0.540 115 L N -2.489 118.613 121.223 -0.200 0.000 2.456 115 L HA -0.030 4.310 4.340 -0.000 0.000 0.225 115 L C 0.356 177.116 176.870 -0.183 0.000 1.142 115 L CA 1.514 56.209 54.840 -0.242 0.000 0.796 115 L CB -0.656 41.128 42.059 -0.459 0.000 0.920 115 L HN 0.457 nan 8.230 nan 0.000 0.446 116 L N 0.246 121.408 121.223 -0.101 0.000 2.693 116 L HA 0.374 4.714 4.340 -0.000 0.000 0.235 116 L C 1.523 178.452 176.870 0.098 0.000 1.127 116 L CA 0.412 55.239 54.840 -0.021 0.000 0.914 116 L CB 0.083 42.145 42.059 0.005 0.000 1.193 116 L HN 0.509 nan 8.230 nan 0.000 0.502 117 G N 0.718 109.556 108.800 0.063 0.000 2.143 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 117 G C 0.206 175.139 174.900 0.055 0.000 0.981 117 G CA 0.066 45.234 45.100 0.113 0.000 0.665 117 G HN 0.101 nan 8.290 nan 0.000 0.528 118 V N 1.651 121.614 119.914 0.082 0.000 2.614 118 V HA 0.667 4.787 4.120 -0.000 0.000 0.291 118 V C 0.871 177.045 176.094 0.133 0.000 1.049 118 V CA 0.721 63.101 62.300 0.133 0.000 1.038 118 V CB 1.313 33.274 31.823 0.229 0.000 0.980 118 V HN 0.946 nan 8.190 nan 0.000 0.481 119 T N 2.340 116.976 114.554 0.137 0.000 2.912 119 T HA 0.823 5.173 4.350 -0.000 0.000 0.299 119 T C -1.118 173.641 174.700 0.099 0.000 1.052 119 T CA -0.695 61.468 62.100 0.106 0.000 0.996 119 T CB 1.884 70.911 68.868 0.265 0.000 1.070 119 T HN 0.773 nan 8.240 nan 0.000 0.465 120 Y N -1.348 119.037 120.300 0.142 0.000 2.624 120 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 120 Y C -0.684 175.168 175.900 -0.080 0.000 1.155 120 Y CA -1.281 56.819 58.100 -0.001 0.000 1.046 120 Y CB 1.110 39.539 38.460 -0.051 0.000 1.316 120 Y HN 0.833 nan 8.280 nan 0.000 0.457 121 S N 1.044 116.791 115.700 0.079 0.000 2.568 121 S HA 0.887 5.357 4.470 -0.000 0.000 0.293 121 S C -1.165 173.424 174.600 -0.017 0.000 1.089 121 S CA 0.131 58.291 58.200 -0.066 0.000 0.945 121 S CB 1.641 64.724 63.200 -0.196 0.000 1.077 121 S HN 1.360 nan 8.310 nan 0.000 0.485 122 S N 2.315 117.983 115.700 -0.053 0.000 2.597 122 S HA 0.487 4.957 4.470 -0.000 0.000 0.274 122 S C -2.640 171.928 174.600 -0.053 0.000 1.132 122 S CA -0.800 57.373 58.200 -0.044 0.000 0.835 122 S CB 0.912 64.095 63.200 -0.029 0.000 1.092 122 S HN 0.403 nan 8.310 nan 0.000 0.457 123 P HA 0.001 nan 4.420 nan 0.000 0.218 123 P C 0.396 177.687 177.300 -0.016 0.000 1.146 123 P CA 1.709 64.790 63.100 -0.031 0.000 0.813 123 P CB -0.031 31.657 31.700 -0.020 0.000 0.778 124 T N -3.821 110.726 114.554 -0.013 0.000 2.903 124 T HA 0.702 5.052 4.350 -0.000 0.000 0.299 124 T C -1.093 173.610 174.700 0.005 0.000 1.093 124 T CA -0.874 61.228 62.100 0.002 0.000 1.002 124 T CB 1.435 70.306 68.868 0.004 0.000 1.127 124 T HN -0.213 nan 8.240 nan 0.000 0.488 125 L N 0.710 121.947 121.223 0.024 0.000 2.505 125 L HA 0.835 5.175 4.340 -0.000 0.000 0.259 125 L C -0.901 176.009 176.870 0.065 0.000 0.952 125 L CA -1.151 53.720 54.840 0.052 0.000 0.840 125 L CB 2.234 44.340 42.059 0.079 0.000 1.358 125 L HN 1.187 nan 8.230 nan 0.000 0.409 126 A N 0.710 123.572 122.820 0.070 0.000 2.589 126 A HA 0.822 5.142 4.320 -0.000 0.000 0.296 126 A C -0.671 176.968 177.584 0.092 0.000 1.062 126 A CA -0.338 51.744 52.037 0.075 0.000 0.686 126 A CB 2.064 21.084 19.000 0.034 0.000 1.282 126 A HN 0.641 nan 8.150 nan 0.000 0.404 127 T N -0.856 113.777 114.554 0.132 0.000 2.949 127 T HA 0.804 5.154 4.350 -0.000 0.000 0.287 127 T C 0.979 175.719 174.700 0.066 0.000 1.034 127 T CA 0.577 62.774 62.100 0.160 0.000 1.018 127 T CB 1.129 70.137 68.868 0.234 0.000 1.135 127 T HN 2.698 nan 8.240 nan 0.000 0.532 128 G N 0.946 109.761 108.800 0.025 0.000 2.594 128 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.297 128 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.297 128 G C 0.421 175.252 174.900 -0.114 0.000 1.273 128 G CA 0.631 45.707 45.100 -0.041 0.000 0.974 128 G HN 0.750 nan 8.290 nan 0.000 0.552 129 F N 2.181 122.172 119.950 0.068 0.000 2.192 129 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 129 F C 3.019 178.832 175.800 0.023 0.000 1.079 129 F CA 2.379 60.446 58.000 0.110 0.000 1.303 129 F CB -0.843 38.233 39.000 0.127 0.000 1.024 129 F HN 0.579 nan 8.300 nan 0.000 0.494 130 G N -0.593 108.322 108.800 0.192 0.000 2.475 130 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 130 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 130 G C 1.901 176.815 174.900 0.024 0.000 1.125 130 G CA 0.931 46.092 45.100 0.101 0.000 0.755 130 G HN 0.495 nan 8.290 nan 0.000 0.565 131 A N 0.520 123.285 122.820 -0.090 0.000 1.902 131 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 131 A C 2.078 179.562 177.584 -0.166 0.000 1.181 131 A CA 1.857 53.777 52.037 -0.195 0.000 0.623 131 A CB -0.611 18.175 19.000 -0.356 0.000 0.818 131 A HN 0.564 nan 8.150 nan 0.000 0.443 132 H N -1.362 117.754 119.070 0.076 0.000 2.372 132 H HA 0.108 4.664 4.556 -0.000 0.000 0.301 132 H C 2.159 177.542 175.328 0.092 0.000 1.065 132 H CA 1.588 57.687 56.048 0.085 0.000 1.364 132 H CB -0.065 29.778 29.762 0.135 0.000 1.406 132 H HN 0.394 nan 8.280 nan 0.000 0.521 133 M N -0.322 119.414 119.600 0.226 0.000 2.544 133 M HA 0.161 4.641 4.480 -0.000 0.000 0.251 133 M C 2.714 179.060 176.300 0.076 0.000 1.189 133 M CA 0.844 56.227 55.300 0.140 0.000 1.218 133 M CB -0.137 32.543 32.600 0.134 0.000 1.259 133 M HN 0.285 nan 8.290 nan 0.000 0.495 134 A N 1.388 124.246 122.820 0.064 0.000 1.883 134 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 134 A C 1.882 179.478 177.584 0.019 0.000 1.186 134 A CA 2.120 54.175 52.037 0.030 0.000 0.624 134 A CB -1.058 17.956 19.000 0.024 0.000 0.822 134 A HN 0.491 nan 8.150 nan 0.000 0.444 135 N N 0.056 118.764 118.700 0.013 0.000 2.094 135 N HA -0.119 4.621 4.740 -0.000 0.000 0.191 135 N C -0.685 174.827 175.510 0.003 0.000 1.023 135 N CA 1.915 54.964 53.050 -0.000 0.000 0.857 135 N CB -1.621 36.853 38.487 -0.022 0.000 1.013 135 N HN 0.320 nan 8.380 nan 0.000 0.426 136 P HA -0.089 nan 4.420 nan 0.000 0.215 136 P C 1.661 178.965 177.300 0.007 0.000 1.153 136 P CA 0.906 64.013 63.100 0.011 0.000 0.853 136 P CB 0.045 31.759 31.700 0.024 0.000 0.788 137 L N -1.549 119.680 121.223 0.010 0.000 1.988 137 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 137 L C 2.487 179.359 176.870 0.003 0.000 1.071 137 L CA 1.414 56.257 54.840 0.005 0.000 0.744 137 L CB -1.228 40.834 42.059 0.005 0.000 0.893 137 L HN -0.069 nan 8.230 nan 0.000 0.433 138 L N -0.393 120.832 121.223 0.004 0.000 2.081 138 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 138 L C 2.709 179.582 176.870 0.004 0.000 1.080 138 L CA 1.313 56.157 54.840 0.006 0.000 0.754 138 L CB -0.628 41.436 42.059 0.010 0.000 0.893 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 R N 0.396 120.896 120.500 -0.000 0.000 2.237 139 R HA -0.086 4.254 4.340 -0.000 0.000 0.219 139 R C 1.120 177.418 176.300 -0.003 0.000 1.080 139 R CA 0.516 56.614 56.100 -0.004 0.000 0.995 139 R CB -0.168 30.126 30.300 -0.010 0.000 0.875 139 R HN 0.310 nan 8.270 nan 0.000 0.462 140 K N 1.203 121.602 120.400 -0.001 0.000 3.277 140 K HA 0.092 4.412 4.320 -0.000 0.000 0.291 140 K C -0.062 176.538 176.600 0.000 0.000 0.994 140 K CA 0.335 56.621 56.287 -0.002 0.000 1.147 140 K CB -0.155 32.344 32.500 -0.002 0.000 1.185 140 K HN 0.153 nan 8.250 nan 0.000 0.422 145 K N 0.914 121.335 120.400 0.034 0.000 2.374 145 K HA 0.248 4.568 4.320 -0.000 0.000 0.196 145 K C -0.140 176.483 176.600 0.039 0.000 1.023 145 K CA 0.460 56.765 56.287 0.031 0.000 1.103 145 K CB 0.785 33.297 32.500 0.020 0.000 0.848 145 K HN 0.131 nan 8.250 nan 0.000 0.528 146 T N 1.770 116.361 114.554 0.063 0.000 2.758 146 T HA 0.132 4.482 4.350 -0.000 0.000 0.285 146 T C 0.167 174.919 174.700 0.086 0.000 0.981 146 T CA -0.698 61.443 62.100 0.070 0.000 0.965 146 T CB 1.572 70.494 68.868 0.089 0.000 0.927 146 T HN 0.176 nan 8.240 nan 0.000 0.448 147 T N -0.195 114.370 114.554 0.019 0.000 2.874 147 T HA 0.297 4.647 4.350 -0.000 0.000 0.281 147 T C 1.646 176.238 174.700 -0.181 0.000 0.994 147 T CA -0.824 61.260 62.100 -0.026 0.000 1.015 147 T CB 0.676 69.526 68.868 -0.030 0.000 1.028 147 T HN 0.211 nan 8.240 nan 0.000 0.523 148 V N 1.697 121.426 119.914 -0.310 0.000 2.407 148 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 148 V C 2.872 178.788 176.094 -0.298 0.000 1.055 148 V CA 1.619 63.578 62.300 -0.568 0.000 1.049 148 V CB -1.370 30.191 31.823 -0.436 0.000 0.662 148 V HN 0.780 nan 8.190 nan 0.000 0.455 149 Q N 0.412 120.113 119.800 -0.166 0.000 2.030 149 Q HA -0.151 4.189 4.340 -0.000 0.000 0.204 149 Q C 2.300 178.246 176.000 -0.089 0.000 0.986 149 Q CA 2.133 57.875 55.803 -0.101 0.000 0.843 149 Q CB -0.996 27.705 28.738 -0.061 0.000 0.904 149 Q HN 0.524 nan 8.270 nan 0.000 0.420 150 V N 0.823 120.688 119.914 -0.082 0.000 2.214 150 V HA -0.349 3.771 4.120 -0.000 0.000 0.247 150 V C 2.186 178.242 176.094 -0.064 0.000 1.051 150 V CA 2.060 64.327 62.300 -0.056 0.000 1.003 150 V CB -1.417 30.384 31.823 -0.037 0.000 0.635 150 V HN 0.493 nan 8.190 nan 0.000 0.447 151 A N -0.612 122.149 122.820 -0.098 0.000 1.903 151 A HA -0.356 3.964 4.320 -0.000 0.000 0.219 151 A C 2.302 179.841 177.584 -0.076 0.000 1.191 151 A CA 2.491 54.478 52.037 -0.083 0.000 0.638 151 A CB -0.735 18.182 19.000 -0.139 0.000 0.823 151 A HN 0.680 nan 8.150 nan 0.000 0.451 152 E N -0.607 119.522 120.200 -0.119 0.000 2.110 152 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 152 E C 2.057 178.644 176.600 -0.023 0.000 0.988 152 E CA 1.379 57.740 56.400 -0.066 0.000 0.804 152 E CB -0.151 29.499 29.700 -0.083 0.000 0.745 152 E HN 0.786 nan 8.360 nan 0.000 0.458 153 E N -0.008 120.174 120.200 -0.031 0.000 2.051 153 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 153 E C 1.944 178.540 176.600 -0.008 0.000 0.991 153 E CA 1.148 57.541 56.400 -0.012 0.000 0.799 153 E CB -0.185 29.506 29.700 -0.016 0.000 0.748 153 E HN 0.320 nan 8.360 nan 0.000 0.449 154 A N 1.645 124.456 122.820 -0.014 0.000 1.859 154 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 154 A C 2.194 179.770 177.584 -0.014 0.000 1.198 154 A CA 1.774 53.805 52.037 -0.011 0.000 0.629 154 A CB -0.809 18.187 19.000 -0.006 0.000 0.830 154 A HN 0.382 nan 8.150 nan 0.000 0.446 155 I N 0.091 120.657 120.570 -0.007 0.000 2.194 155 I HA -0.231 3.939 4.170 -0.000 0.000 0.246 155 I C 2.499 178.590 176.117 -0.043 0.000 1.093 155 I CA 1.544 62.838 61.300 -0.010 0.000 1.355 155 I CB -1.340 36.674 38.000 0.023 0.000 1.046 155 I HN 0.169 nan 8.210 nan 0.000 0.413 156 V N 1.156 121.069 119.914 -0.002 0.000 2.427 156 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 156 V C 2.347 178.394 176.094 -0.079 0.000 1.051 156 V CA 2.061 64.359 62.300 -0.003 0.000 1.048 156 V CB -1.012 30.873 31.823 0.104 0.000 0.666 156 V HN 0.545 nan 8.190 nan 0.000 0.456 157 N N 0.632 119.303 118.700 -0.048 0.000 2.106 157 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 157 N C 1.952 177.411 175.510 -0.086 0.000 1.029 157 N CA 1.456 54.474 53.050 -0.054 0.000 0.848 157 N CB -0.073 38.401 38.487 -0.023 0.000 1.007 157 N HN 0.430 nan 8.380 nan 0.000 0.423 158 A N 1.747 124.521 122.820 -0.078 0.000 1.892 158 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 158 A C 2.261 179.764 177.584 -0.135 0.000 1.188 158 A CA 1.454 53.445 52.037 -0.076 0.000 0.631 158 A CB -0.537 18.432 19.000 -0.053 0.000 0.822 158 A HN 0.358 nan 8.150 nan 0.000 0.447 159 M N -0.977 118.482 119.600 -0.235 0.000 2.202 159 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 159 M C 2.186 178.301 176.300 -0.309 0.000 1.063 159 M CA 1.740 56.812 55.300 -0.380 0.000 1.097 159 M CB -1.143 30.942 32.600 -0.859 0.000 1.382 159 M HN 0.622 nan 8.290 nan 0.000 0.413 160 R N 0.080 120.421 120.500 -0.264 0.000 2.073 160 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 160 R C 2.073 178.148 176.300 -0.375 0.000 1.120 160 R CA 1.106 57.030 56.100 -0.293 0.000 0.967 160 R CB -0.084 30.055 30.300 -0.268 0.000 0.862 160 R HN 0.156 nan 8.270 nan 0.000 0.436 161 V N 1.907 121.699 119.914 -0.202 0.000 2.252 161 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 161 V C 2.421 178.497 176.094 -0.029 0.000 1.056 161 V CA 1.967 64.235 62.300 -0.054 0.000 1.022 161 V CB -0.463 31.367 31.823 0.012 0.000 0.641 161 V HN 0.364 nan 8.190 nan 0.000 0.445 162 L N -1.327 119.869 121.223 -0.046 0.000 2.127 162 L HA -0.242 4.098 4.340 -0.000 0.000 0.211 162 L C 2.488 179.374 176.870 0.027 0.000 1.089 162 L CA 1.820 56.646 54.840 -0.023 0.000 0.757 162 L CB -0.770 41.285 42.059 -0.007 0.000 0.899 162 L HN 0.411 nan 8.230 nan 0.000 0.434 163 Y N -0.439 119.781 120.300 -0.133 0.000 2.293 163 Y HA -0.243 4.307 4.550 -0.000 0.000 0.291 163 Y C 2.368 178.306 175.900 0.063 0.000 1.137 163 Y CA 1.008 59.071 58.100 -0.063 0.000 1.202 163 Y CB -0.285 38.114 38.460 -0.102 0.000 0.990 163 Y HN 0.044 nan 8.280 nan 0.000 0.537 164 Y N 0.102 120.383 120.300 -0.031 0.000 2.130 164 Y HA -0.119 4.431 4.550 -0.000 0.000 0.287 164 Y C 2.398 178.207 175.900 -0.151 0.000 1.124 164 Y CA 1.572 59.599 58.100 -0.122 0.000 1.118 164 Y CB -0.552 37.835 38.460 -0.123 0.000 0.994 164 Y HN -0.044 nan 8.280 nan 0.000 0.497 165 R N -0.084 120.437 120.500 0.036 0.000 2.246 165 R HA 0.053 4.393 4.340 -0.000 0.000 0.199 165 R C -0.237 175.884 176.300 -0.300 0.000 0.984 165 R CA 0.312 56.340 56.100 -0.120 0.000 1.015 165 R CB -0.623 29.602 30.300 -0.125 0.000 0.930 165 R HN 0.198 nan 8.270 nan 0.000 0.475 166 D N 0.321 120.551 120.400 -0.285 0.000 2.329 166 D HA 0.289 4.929 4.640 -0.000 0.000 0.232 166 D C 0.670 176.904 176.300 -0.111 0.000 1.088 166 D CA -0.261 53.516 54.000 -0.371 0.000 0.835 166 D CB 1.619 42.281 40.800 -0.230 0.000 1.078 166 D HN 0.026 nan 8.370 nan 0.000 0.495 167 A N 5.097 127.875 122.820 -0.069 0.000 2.070 167 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 167 A C 1.701 179.329 177.584 0.073 0.000 1.159 167 A CA 0.885 52.929 52.037 0.013 0.000 0.656 167 A CB -0.025 18.994 19.000 0.033 0.000 0.800 167 A HN 0.483 nan 8.150 nan 0.000 0.453 168 R N 0.544 121.113 120.500 0.116 0.000 2.359 168 R HA 0.106 4.446 4.340 -0.000 0.000 0.231 168 R C 0.774 177.170 176.300 0.161 0.000 0.913 168 R CA 0.684 56.871 56.100 0.145 0.000 1.075 168 R CB -0.595 29.811 30.300 0.176 0.000 1.087 168 R HN 0.647 nan 8.270 nan 0.000 0.515 169 S N -0.400 115.401 115.700 0.169 0.000 2.641 169 S HA 0.401 4.871 4.470 -0.000 0.000 0.261 169 S C 0.311 175.074 174.600 0.270 0.000 1.257 169 S CA -0.477 57.849 58.200 0.209 0.000 0.983 169 S CB 1.853 65.194 63.200 0.236 0.000 0.990 169 S HN 0.049 nan 8.310 nan 0.000 0.572 170 S N -1.535 114.290 115.700 0.209 0.000 2.588 170 S HA 0.452 4.922 4.470 -0.000 0.000 0.275 170 S C 0.561 175.031 174.600 -0.216 0.000 1.130 170 S CA -0.889 57.377 58.200 0.109 0.000 0.855 170 S CB 1.726 64.978 63.200 0.086 0.000 1.116 170 S HN 0.827 nan 8.310 nan 0.000 0.472 171 R N 1.453 121.634 120.500 -0.532 0.000 2.090 171 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 171 R C -0.299 175.885 176.300 -0.194 0.000 1.110 171 R CA 1.297 56.930 56.100 -0.778 0.000 0.973 171 R CB -0.307 29.586 30.300 -0.678 0.000 0.869 171 R HN 0.723 nan 8.270 nan 0.000 0.440 172 N N 0.351 119.020 118.700 -0.051 0.000 2.499 172 N HA 0.237 4.977 4.740 -0.000 0.000 0.281 172 N C -0.605 175.022 175.510 0.195 0.000 1.098 172 N CA -0.365 52.722 53.050 0.063 0.000 0.979 172 N CB 0.823 39.315 38.487 0.008 0.000 1.121 172 N HN 0.154 nan 8.380 nan 0.000 0.466 173 F N -1.810 118.101 119.950 -0.065 0.000 2.922 173 F HA 0.853 5.380 4.527 -0.000 0.000 0.345 173 F C -0.740 175.027 175.800 -0.056 0.000 1.209 173 F CA -1.190 56.782 58.000 -0.047 0.000 1.018 173 F CB 1.216 40.185 39.000 -0.051 0.000 1.472 173 F HN 0.234 nan 8.300 nan 0.000 0.521 174 S N 1.000 116.738 115.700 0.064 0.000 2.548 174 S HA 0.687 5.157 4.470 -0.000 0.000 0.276 174 S C -1.621 172.908 174.600 -0.118 0.000 1.129 174 S CA -0.626 57.465 58.200 -0.182 0.000 0.931 174 S CB 1.890 65.027 63.200 -0.105 0.000 1.068 174 S HN 0.814 nan 8.310 nan 0.000 0.480 175 L N 2.219 123.253 121.223 -0.315 0.000 2.388 175 L HA 0.977 5.317 4.340 -0.000 0.000 0.264 175 L C -1.228 175.428 176.870 -0.357 0.000 0.998 175 L CA -0.457 54.276 54.840 -0.177 0.000 0.817 175 L CB 1.705 43.744 42.059 -0.034 0.000 1.338 175 L HN 0.834 nan 8.230 nan 0.000 0.414 176 A N 4.992 127.701 122.820 -0.185 0.000 2.455 176 A HA 0.776 5.096 4.320 -0.000 0.000 0.300 176 A C -1.454 176.149 177.584 0.032 0.000 1.040 176 A CA -0.449 51.517 52.037 -0.117 0.000 0.697 176 A CB 1.327 20.301 19.000 -0.043 0.000 1.265 176 A HN 0.613 nan 8.150 nan 0.000 0.407 177 I N 1.794 122.408 120.570 0.074 0.000 2.509 177 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 177 I C -1.286 174.921 176.117 0.150 0.000 1.020 177 I CA -0.709 60.676 61.300 0.142 0.000 1.088 177 I CB 2.117 40.193 38.000 0.127 0.000 1.267 177 I HN 0.478 nan 8.210 nan 0.000 0.430 178 I N 4.533 125.198 120.570 0.158 0.000 2.420 178 I HA 0.276 4.446 4.170 -0.000 0.000 0.282 178 I C -0.620 175.546 176.117 0.081 0.000 1.019 178 I CA -0.059 61.303 61.300 0.103 0.000 1.130 178 I CB 1.351 39.395 38.000 0.074 0.000 1.262 178 I HN 0.446 nan 8.210 nan 0.000 0.454 179 D N 3.667 124.127 120.400 0.100 0.000 2.198 179 D HA 0.310 4.950 4.640 -0.000 0.000 0.247 179 D C 0.851 177.170 176.300 0.032 0.000 1.010 179 D CA -0.718 53.335 54.000 0.087 0.000 0.880 179 D CB 1.378 42.281 40.800 0.171 0.000 1.209 179 D HN 0.515 nan 8.370 nan 0.000 0.451 180 K N 1.725 122.125 120.400 -0.001 0.000 2.665 180 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 180 K C 0.016 176.623 176.600 0.012 0.000 1.021 180 K CA -0.088 56.196 56.287 -0.005 0.000 1.066 180 K CB -0.976 31.510 32.500 -0.023 0.000 0.849 180 K HN 0.475 nan 8.250 nan 0.000 0.500 184 L N 1.629 122.890 121.223 0.063 0.000 2.282 184 L HA 0.764 5.104 4.340 -0.000 0.000 0.288 184 L C -0.698 176.236 176.870 0.106 0.000 1.033 184 L CA -0.339 54.556 54.840 0.091 0.000 0.807 184 L CB 1.814 43.928 42.059 0.091 0.000 1.209 184 L HN 0.482 nan 8.230 nan 0.000 0.423 185 T N 5.055 119.681 114.554 0.120 0.000 2.792 185 T HA 0.399 4.749 4.350 -0.000 0.000 0.280 185 T C -1.009 173.784 174.700 0.155 0.000 0.990 185 T CA -0.080 62.088 62.100 0.113 0.000 0.960 185 T CB 0.905 69.814 68.868 0.067 0.000 0.939 185 T HN 0.387 nan 8.240 nan 0.000 0.439 186 F N 4.003 123.959 119.950 0.011 0.000 2.513 186 F HA 0.429 4.956 4.527 -0.000 0.000 0.358 186 F C -0.152 175.641 175.800 -0.013 0.000 1.118 186 F CA -0.974 57.030 58.000 0.007 0.000 1.037 186 F CB 0.786 39.791 39.000 0.009 0.000 1.276 186 F HN 0.306 nan 8.300 nan 0.000 0.446 187 K N 5.922 126.160 120.400 -0.270 0.000 2.227 187 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 187 K C -0.538 175.883 176.600 -0.298 0.000 1.041 187 K CA -0.657 55.510 56.287 -0.201 0.000 0.905 187 K CB 1.716 34.093 32.500 -0.205 0.000 1.068 187 K HN 0.543 nan 8.250 nan 0.000 0.470 188 K N 1.569 121.908 120.400 -0.101 0.000 2.221 188 K HA 0.210 4.530 4.320 -0.000 0.000 0.243 188 K C -0.464 176.067 176.600 -0.115 0.000 0.968 188 K CA -0.708 55.543 56.287 -0.059 0.000 0.846 188 K CB 1.198 33.774 32.500 0.128 0.000 1.141 188 K HN 0.595 nan 8.250 nan 0.000 0.434 189 N N 0.419 119.045 118.700 -0.124 0.000 2.754 189 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 189 N C -1.252 174.130 175.510 -0.214 0.000 1.093 189 N CA 0.096 53.069 53.050 -0.128 0.000 0.699 189 N CB -0.939 37.509 38.487 -0.065 0.000 1.016 189 N HN 0.190 nan 8.380 nan 0.000 0.552 190 L N 0.549 121.521 121.223 -0.419 0.000 2.439 190 L HA 0.423 4.763 4.340 -0.000 0.000 0.261 190 L C 0.752 177.405 176.870 -0.361 0.000 1.153 190 L CA 0.459 54.976 54.840 -0.539 0.000 0.808 190 L CB 0.789 42.178 42.059 -1.117 0.000 1.126 190 L HN 0.179 nan 8.230 nan 0.000 0.460 191 Q N -0.094 119.628 119.800 -0.131 0.000 2.423 191 Q HA 0.507 4.847 4.340 -0.000 0.000 0.278 191 Q C -1.391 174.712 176.000 0.172 0.000 1.097 191 Q CA -0.985 54.843 55.803 0.043 0.000 0.809 191 Q CB 2.800 31.533 28.738 -0.008 0.000 1.391 191 Q HN 0.285 nan 8.270 nan 0.000 0.428 192 V N 2.612 122.601 119.914 0.124 0.000 2.555 192 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 192 V C 0.144 176.279 176.094 0.068 0.000 1.044 192 V CA 0.351 62.696 62.300 0.073 0.000 1.026 192 V CB 0.796 32.578 31.823 -0.069 0.000 0.981 192 V HN 0.641 nan 8.190 nan 0.000 0.480 193 E N 3.032 123.279 120.200 0.079 0.000 2.445 193 E HA 0.442 4.792 4.350 -0.000 0.000 0.273 193 E C -0.392 176.266 176.600 0.098 0.000 0.961 193 E CA -0.942 55.511 56.400 0.088 0.000 0.807 193 E CB 1.396 31.137 29.700 0.068 0.000 1.362 193 E HN 0.610 nan 8.360 nan 0.000 0.453 194 N N -0.014 118.755 118.700 0.116 0.000 2.783 194 N HA -0.161 4.579 4.740 -0.000 0.000 0.247 194 N C -0.669 174.949 175.510 0.181 0.000 1.089 194 N CA 0.696 53.820 53.050 0.124 0.000 0.690 194 N CB -1.507 37.032 38.487 0.087 0.000 0.991 194 N HN 0.448 nan 8.380 nan 0.000 0.552 195 M N 0.389 120.148 119.600 0.265 0.000 2.211 195 M HA 0.155 4.635 4.480 -0.000 0.000 0.356 195 M C 0.704 177.249 176.300 0.407 0.000 1.216 195 M CA 0.175 55.730 55.300 0.425 0.000 1.134 195 M CB 1.067 34.061 32.600 0.656 0.000 1.564 195 M HN -0.140 nan 8.290 nan 0.000 0.463 196 K N 2.575 123.150 120.400 0.291 0.000 2.267 196 K HA 0.156 4.476 4.320 -0.000 0.000 0.282 196 K C -0.651 175.986 176.600 0.062 0.000 1.078 196 K CA 0.186 56.584 56.287 0.186 0.000 0.903 196 K CB 1.048 33.595 32.500 0.079 0.000 1.111 196 K HN 0.743 nan 8.250 nan 0.000 0.475 197 W N 0.437 121.848 121.300 0.186 0.000 2.396 197 W HA 0.013 4.673 4.660 -0.000 0.000 0.216 197 W C 1.318 177.737 176.519 -0.168 0.000 0.949 197 W CA -0.251 57.059 57.345 -0.059 0.000 1.168 197 W CB 0.366 29.799 29.460 -0.046 0.000 0.829 197 W HN 0.654 nan 8.180 nan 0.000 0.663 198 D N 1.294 121.841 120.400 0.244 0.000 2.170 198 D HA -0.291 4.349 4.640 -0.000 0.000 0.193 198 D C 1.912 178.267 176.300 0.091 0.000 1.004 198 D CA 2.415 56.505 54.000 0.150 0.000 0.860 198 D CB -0.311 40.587 40.800 0.163 0.000 0.931 198 D HN 0.172 nan 8.370 nan 0.000 0.448 199 F N -0.304 119.672 119.950 0.043 0.000 2.373 199 F HA 0.030 4.556 4.527 -0.000 0.000 0.300 199 F C 1.916 177.731 175.800 0.025 0.000 1.080 199 F CA 0.738 58.745 58.000 0.011 0.000 1.417 199 F CB -1.114 37.866 39.000 -0.034 0.000 1.070 199 F HN -0.013 nan 8.300 nan 0.000 0.546 200 A N 1.730 124.186 122.820 -0.606 0.000 2.178 200 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 200 A C 2.390 179.896 177.584 -0.130 0.000 1.157 200 A CA 1.472 53.264 52.037 -0.407 0.000 0.689 200 A CB -0.830 17.990 19.000 -0.299 0.000 0.787 200 A HN 0.700 nan 8.150 nan 0.000 0.465 201 K N -0.652 119.711 120.400 -0.062 0.000 2.167 201 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 201 K C -0.038 176.564 176.600 0.003 0.000 1.052 201 K CA 1.272 57.549 56.287 -0.017 0.000 0.956 201 K CB -0.208 32.293 32.500 0.002 0.000 0.735 201 K HN 0.194 nan 8.250 nan 0.000 0.451 202 D N 1.267 121.683 120.400 0.026 0.000 2.323 202 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 202 D C -0.011 176.311 176.300 0.036 0.000 1.129 202 D CA 0.385 54.408 54.000 0.038 0.000 0.865 202 D CB 0.109 40.947 40.800 0.063 0.000 0.913 202 D HN 0.295 nan 8.370 nan 0.000 0.517 203 I N 2.089 122.671 120.570 0.021 0.000 2.410 203 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 203 I C -0.182 175.940 176.117 0.008 0.000 1.009 203 I CA -0.759 60.554 61.300 0.022 0.000 1.111 203 I CB 1.387 39.405 38.000 0.031 0.000 1.262 203 I HN -0.266 nan 8.210 nan 0.000 0.443 204 K N 4.921 125.323 120.400 0.002 0.000 2.502 204 K HA 0.792 5.112 4.320 -0.000 0.000 0.257 204 K C -0.125 176.456 176.600 -0.032 0.000 0.938 204 K CA -0.469 55.811 56.287 -0.011 0.000 0.819 204 K CB 2.177 34.665 32.500 -0.019 0.000 1.333 204 K HN 0.715 nan 8.250 nan 0.000 0.434 205 G N 1.780 110.555 108.800 -0.042 0.000 2.752 205 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.234 205 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.234 205 G C -0.396 174.476 174.900 -0.046 0.000 1.367 205 G CA 0.428 45.443 45.100 -0.142 0.000 0.879 205 G HN 1.133 nan 8.290 nan 0.000 0.563 206 Y N -1.910 118.391 120.300 0.002 0.000 2.742 206 Y HA 0.632 5.182 4.550 -0.000 0.000 0.248 206 Y C 1.129 177.031 175.900 0.002 0.000 1.132 206 Y CA 0.199 58.300 58.100 0.003 0.000 1.142 206 Y CB -0.087 38.374 38.460 0.002 0.000 1.222 206 Y HN 1.704 nan 8.280 nan 0.000 0.575 207 G N 0.771 109.487 108.800 -0.141 0.000 2.556 207 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.114 207 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.114 207 G C 0.788 175.621 174.900 -0.111 0.000 0.956 207 G CA 0.199 45.257 45.100 -0.072 0.000 1.263 207 G HN 0.329 nan 8.290 nan 0.000 0.486 208 T N -0.583 113.875 114.554 -0.160 0.000 3.060 208 T HA 0.293 4.643 4.350 -0.000 0.000 0.249 208 T C 0.972 175.594 174.700 -0.131 0.000 1.079 208 T CA 0.915 62.946 62.100 -0.114 0.000 1.013 208 T CB 0.372 69.190 68.868 -0.083 0.000 0.975 208 T HN 0.431 nan 8.240 nan 0.000 0.518 209 Q N 1.264 120.944 119.800 -0.200 0.000 2.289 209 Q HA 0.180 4.520 4.340 -0.000 0.000 0.273 209 Q C 0.790 176.730 176.000 -0.100 0.000 1.029 209 Q CA 0.071 55.779 55.803 -0.159 0.000 0.896 209 Q CB 0.674 29.287 28.738 -0.208 0.000 1.182 209 Q HN 0.341 nan 8.270 nan 0.000 0.385 210 K N 3.669 124.028 120.400 -0.069 0.000 2.211 210 K HA 0.115 4.435 4.320 -0.000 0.000 0.201 210 K C 0.773 177.351 176.600 -0.036 0.000 1.052 210 K CA 0.547 56.807 56.287 -0.046 0.000 0.973 210 K CB 0.223 32.702 32.500 -0.035 0.000 0.766 210 K HN 0.665 nan 8.250 nan 0.000 0.466 211 I N 0.000 120.547 120.570 -0.038 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.027 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