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 3hye_1_1 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 0.000 174.766 174.700 0.109 0.000 1.109 -8 T CA 0.000 62.176 62.100 0.127 0.000 1.349 -8 T CB 0.000 68.931 68.868 0.106 0.000 0.612 -7 Q N 1.253 121.150 119.800 0.163 0.000 2.975 -7 Q HA 0.779 5.119 4.340 -0.000 0.000 0.352 -7 Q C -1.793 174.033 176.000 -0.289 0.000 0.817 -7 Q CA -1.310 54.485 55.803 -0.014 0.000 0.830 -7 Q CB 1.675 30.420 28.738 0.012 0.000 1.346 -7 Q HN 0.646 nan 8.270 nan 0.000 0.505 -6 Q N -0.511 119.005 119.800 -0.473 0.000 2.309 -6 Q HA 0.595 4.935 4.340 -0.000 0.000 0.273 -6 Q C -2.854 172.728 176.000 -0.697 0.000 1.040 -6 Q CA -2.119 53.219 55.803 -0.775 0.000 0.834 -6 Q CB 2.450 30.938 28.738 -0.417 0.000 1.345 -6 Q HN 0.421 nan 8.270 nan 0.000 0.414 -5 P HA 0.094 nan 4.420 nan 0.000 0.271 -5 P C -0.482 176.642 177.300 -0.294 0.000 1.216 -5 P CA -0.237 62.546 63.100 -0.528 0.000 0.776 -5 P CB 1.108 32.475 31.700 -0.555 0.000 0.881 -4 I N 2.695 123.172 120.570 -0.154 0.000 3.578 -4 I HA 0.055 4.225 4.170 -0.000 0.000 0.238 -4 I C 0.803 176.906 176.117 -0.023 0.000 1.080 -4 I CA 0.347 61.574 61.300 -0.122 0.000 1.538 -4 I CB -0.721 37.265 38.000 -0.023 0.000 1.477 -4 I HN 0.062 nan 8.210 nan 0.000 0.464 -3 V N 2.662 122.647 119.914 0.120 0.000 2.432 -3 V HA 0.474 4.594 4.120 -0.000 0.000 0.275 -3 V C 0.046 176.230 176.094 0.149 0.000 1.043 -3 V CA -0.272 62.160 62.300 0.220 0.000 0.925 -3 V CB 0.566 32.585 31.823 0.327 0.000 0.985 -3 V HN 0.576 nan 8.190 nan 0.000 0.466 -2 T N 1.841 116.482 114.554 0.145 0.000 2.906 -2 T HA 0.829 5.179 4.350 -0.000 0.000 0.295 -2 T C 0.001 174.790 174.700 0.148 0.000 1.061 -2 T CA -0.313 61.867 62.100 0.134 0.000 1.000 -2 T CB 2.022 70.956 68.868 0.109 0.000 1.103 -2 T HN 0.835 nan 8.240 nan 0.000 0.486 2 S N 0.219 116.020 115.700 0.168 0.000 2.542 2 S HA 0.331 4.801 4.470 -0.000 0.000 0.287 2 S C -0.390 174.287 174.600 0.129 0.000 1.315 2 S CA -0.128 58.170 58.200 0.163 0.000 1.037 2 S CB 0.187 63.485 63.200 0.163 0.000 0.822 2 S HN 0.632 nan 8.310 nan 0.000 0.513 3 V N 3.693 123.687 119.914 0.133 0.000 2.488 3 V HA 0.371 4.491 4.120 -0.000 0.000 0.293 3 V C -0.519 175.642 176.094 0.111 0.000 1.027 3 V CA -0.752 61.619 62.300 0.118 0.000 0.862 3 V CB 0.979 32.880 31.823 0.131 0.000 1.008 3 V HN 0.740 nan 8.190 nan 0.000 0.428 4 I N 3.081 123.699 120.570 0.080 0.000 2.607 4 I HA 1.040 5.210 4.170 -0.000 0.000 0.305 4 I C 0.103 176.260 176.117 0.066 0.000 0.995 4 I CA -0.738 60.602 61.300 0.067 0.000 1.148 4 I CB 2.125 40.148 38.000 0.039 0.000 1.323 4 I HN 0.645 nan 8.210 nan 0.000 0.461 5 S N 4.482 120.220 115.700 0.063 0.000 2.595 5 S HA 0.889 5.359 4.470 -0.000 0.000 0.270 5 S C -0.843 173.790 174.600 0.055 0.000 1.145 5 S CA -0.814 57.426 58.200 0.066 0.000 0.825 5 S CB 1.417 64.663 63.200 0.076 0.000 1.107 5 S HN 1.394 nan 8.310 nan 0.000 0.461 6 M N -0.359 119.279 119.600 0.065 0.000 2.790 6 M HA 0.619 5.099 4.480 -0.000 0.000 0.272 6 M C -2.371 173.975 176.300 0.078 0.000 1.168 6 M CA -0.905 54.429 55.300 0.057 0.000 0.829 6 M CB 1.927 34.565 32.600 0.062 0.000 1.675 6 M HN 0.798 nan 8.290 nan 0.000 0.505 7 K N 0.817 121.243 120.400 0.043 0.000 2.207 7 K HA 0.760 5.080 4.320 -0.000 0.000 0.255 7 K C -1.681 174.949 176.600 0.049 0.000 0.941 7 K CA -0.684 55.598 56.287 -0.008 0.000 0.825 7 K CB 1.623 34.072 32.500 -0.085 0.000 1.119 7 K HN 0.728 nan 8.250 nan 0.000 0.430 8 Y N -1.932 118.368 120.300 -0.001 0.000 2.675 8 Y HA 0.326 4.876 4.550 -0.000 0.000 0.328 8 Y C -0.782 175.117 175.900 -0.000 0.000 1.092 8 Y CA -1.783 56.317 58.100 -0.001 0.000 1.190 8 Y CB -0.133 38.328 38.460 0.003 0.000 1.350 8 Y HN 0.717 nan 8.280 nan 0.000 0.525 9 D N 1.233 121.716 120.400 0.138 0.000 2.518 9 D HA -0.116 4.524 4.640 -0.000 0.000 0.270 9 D C 0.778 177.037 176.300 -0.068 0.000 1.338 9 D CA 0.638 54.661 54.000 0.039 0.000 0.983 9 D CB -0.523 40.339 40.800 0.104 0.000 1.126 9 D HN 0.774 nan 8.370 nan 0.000 0.543 10 N N 1.530 120.214 118.700 -0.026 0.000 1.772 10 N HA -0.297 4.443 4.740 -0.000 0.000 0.218 10 N C 0.548 176.049 175.510 -0.015 0.000 1.389 10 N CA 2.087 55.129 53.050 -0.014 0.000 0.875 10 N CB -0.902 37.581 38.487 -0.007 0.000 1.370 10 N HN 0.618 nan 8.380 nan 0.000 0.677 11 G N -1.756 106.404 108.800 -1.068 0.000 3.247 11 G HA2 0.695 4.655 3.960 -0.000 0.000 0.226 11 G HA3 0.695 4.655 3.960 -0.000 0.000 0.226 11 G C -0.991 173.390 174.900 -0.864 0.000 1.220 11 G CA -0.114 44.511 45.100 -0.792 0.000 0.875 11 G HN 0.832 nan 8.290 nan 0.000 0.606 12 V N -2.205 117.534 119.914 -0.291 0.000 3.007 12 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 12 V C 0.020 176.250 176.094 0.227 0.000 1.120 12 V CA -0.793 61.502 62.300 -0.009 0.000 0.980 12 V CB 1.738 33.561 31.823 -0.000 0.000 1.033 12 V HN 0.727 nan 8.190 nan 0.000 0.429 13 I N 1.116 121.823 120.570 0.227 0.000 4.398 13 I HA 0.466 4.636 4.170 -0.000 0.000 0.310 13 I C -0.152 176.026 176.117 0.102 0.000 1.232 13 I CA 0.489 61.890 61.300 0.168 0.000 1.312 13 I CB 1.063 39.149 38.000 0.144 0.000 1.347 13 I HN 0.496 nan 8.210 nan 0.000 0.454 14 I N 0.380 120.953 120.570 0.005 0.000 2.913 14 I HA 0.735 4.905 4.170 -0.000 0.000 0.302 14 I C -0.892 175.239 176.117 0.023 0.000 1.246 14 I CA -0.475 60.831 61.300 0.011 0.000 1.010 14 I CB 2.405 40.394 38.000 -0.018 0.000 1.259 14 I HN 0.134 nan 8.210 nan 0.000 0.434 15 A N 3.478 126.334 122.820 0.060 0.000 2.498 15 A HA 0.710 5.030 4.320 -0.000 0.000 0.592 15 A C -1.859 175.780 177.584 0.092 0.000 0.427 15 A CA -0.269 51.820 52.037 0.088 0.000 0.319 15 A CB -0.682 18.407 19.000 0.148 0.000 3.306 15 A HN 2.019 nan 8.150 nan 0.000 0.494 16 A N 0.706 123.607 122.820 0.134 0.000 2.555 16 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 16 A C -0.731 176.958 177.584 0.175 0.000 1.060 16 A CA 0.218 52.328 52.037 0.121 0.000 0.710 16 A CB 0.987 20.059 19.000 0.119 0.000 1.282 16 A HN 2.172 nan 8.150 nan 0.000 0.399 17 D N 2.429 122.912 120.400 0.138 0.000 2.745 17 D HA 0.310 4.950 4.640 -0.000 0.000 0.229 17 D C 1.136 177.533 176.300 0.160 0.000 1.088 17 D CA 1.038 55.145 54.000 0.179 0.000 1.054 17 D CB -0.974 39.890 40.800 0.107 0.000 1.132 17 D HN 1.615 nan 8.370 nan 0.000 0.464 18 T N -1.414 113.172 114.554 0.052 0.000 13.889 18 T HA -0.403 3.947 4.350 -0.000 0.000 0.419 18 T C 0.478 175.208 174.700 0.048 0.000 1.441 18 T CA 0.651 62.780 62.100 0.048 0.000 2.341 18 T CB -1.712 67.189 68.868 0.054 0.000 2.774 18 T HN 0.660 nan 8.240 nan 0.000 0.402 19 L N 3.757 125.059 121.223 0.132 0.000 3.088 19 L HA 0.354 4.694 4.340 -0.000 0.000 0.376 19 L C 0.897 177.867 176.870 0.166 0.000 1.239 19 L CA 1.521 56.446 54.840 0.141 0.000 0.807 19 L CB -0.470 41.662 42.059 0.121 0.000 1.047 19 L HN 1.364 nan 8.230 nan 0.000 0.635 20 G N 4.119 113.045 108.800 0.210 0.000 2.938 20 G HA2 0.528 4.488 3.960 -0.000 0.000 0.308 20 G HA3 0.528 4.488 3.960 -0.000 0.000 0.308 20 G C -0.561 174.474 174.900 0.225 0.000 1.422 20 G CA -0.218 45.044 45.100 0.270 0.000 1.071 20 G HN 0.789 nan 8.290 nan 0.000 0.530 21 S N 0.609 116.408 115.700 0.166 0.000 2.603 21 S HA 0.346 4.816 4.470 -0.000 0.000 0.268 21 S C -0.820 173.883 174.600 0.172 0.000 1.317 21 S CA -0.166 58.108 58.200 0.124 0.000 1.012 21 S CB 1.180 64.436 63.200 0.095 0.000 0.926 21 S HN 0.588 nan 8.310 nan 0.000 0.539 22 Y N 1.281 121.569 120.300 -0.020 0.000 2.662 22 Y HA 0.476 5.026 4.550 -0.000 0.000 0.358 22 Y C 0.632 176.519 175.900 -0.023 0.000 1.041 22 Y CA 0.570 58.657 58.100 -0.023 0.000 1.184 22 Y CB -0.364 38.050 38.460 -0.077 0.000 1.114 22 Y HN 1.007 nan 8.280 nan 0.000 0.650 23 G N 1.779 110.508 108.800 -0.119 0.000 2.514 23 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.265 23 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.265 23 G C 0.977 175.872 174.900 -0.009 0.000 1.150 23 G CA 0.348 45.384 45.100 -0.106 0.000 0.959 23 G HN 1.119 nan 8.290 nan 0.000 0.556 24 S N -0.279 115.424 115.700 0.005 0.000 2.593 24 S HA 0.461 4.931 4.470 -0.000 0.000 0.217 24 S C 0.890 175.509 174.600 0.033 0.000 0.966 24 S CA 1.146 59.359 58.200 0.020 0.000 0.914 24 S CB 0.335 63.543 63.200 0.014 0.000 0.776 24 S HN 1.529 nan 8.310 nan 0.000 0.523 25 L N 2.606 123.863 121.223 0.057 0.000 2.278 25 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 25 L C -0.298 176.585 176.870 0.021 0.000 1.072 25 L CA -0.523 54.344 54.840 0.044 0.000 0.819 25 L CB 0.410 42.514 42.059 0.076 0.000 1.176 25 L HN 0.234 nan 8.230 nan 0.000 0.435 26 L N 6.444 127.667 121.223 -0.001 0.000 2.376 26 L HA 0.235 4.575 4.340 -0.000 0.000 0.250 26 L C 1.603 178.428 176.870 -0.075 0.000 1.335 26 L CA 0.000 54.839 54.840 -0.002 0.000 1.214 26 L CB -0.629 41.444 42.059 0.023 0.000 1.395 26 L HN 0.792 nan 8.230 nan 0.000 0.424 27 R N 1.763 122.158 120.500 -0.175 0.000 2.070 27 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 27 R C -0.026 175.930 176.300 -0.573 0.000 1.138 27 R CA 1.313 57.117 56.100 -0.493 0.000 0.936 27 R CB 0.218 30.006 30.300 -0.853 0.000 0.839 27 R HN 0.235 nan 8.270 nan 0.000 0.429 28 F N -0.379 119.596 119.950 0.041 0.000 2.458 28 F HA 0.314 4.841 4.527 0.000 0.000 0.336 28 F C 0.330 176.157 175.800 0.044 0.000 1.114 28 F CA -0.878 57.143 58.000 0.035 0.000 0.987 28 F CB 1.817 40.839 39.000 0.037 0.000 1.130 28 F HN -0.066 nan 8.300 nan 0.000 0.458 29 N N 0.487 119.317 118.700 0.217 0.000 2.184 29 N HA 0.177 4.917 4.740 -0.000 0.000 0.206 29 N C 1.121 176.700 175.510 0.117 0.000 1.151 29 N CA 0.033 53.166 53.050 0.138 0.000 0.878 29 N CB 0.826 39.367 38.487 0.089 0.000 1.014 29 N HN 0.799 nan 8.380 nan 0.000 0.512 30 G N 0.084 108.958 108.800 0.123 0.000 4.044 30 G HA2 0.217 4.177 3.960 -0.000 0.000 0.297 30 G HA3 0.217 4.177 3.960 -0.000 0.000 0.297 30 G C -0.356 174.590 174.900 0.076 0.000 1.101 30 G CA -0.142 45.007 45.100 0.082 0.000 0.884 30 G HN -0.016 nan 8.290 nan 0.000 0.538 31 V N 1.080 121.055 119.914 0.101 0.000 2.427 31 V HA 0.244 4.364 4.120 -0.000 0.000 0.268 31 V C 0.005 176.160 176.094 0.102 0.000 1.046 31 V CA -0.639 61.716 62.300 0.091 0.000 0.970 31 V CB 1.227 33.120 31.823 0.117 0.000 1.001 31 V HN 0.334 nan 8.190 nan 0.000 0.476 32 E N 4.832 125.088 120.200 0.094 0.000 2.130 32 E HA 0.309 4.659 4.350 -0.000 0.000 0.284 32 E C 0.587 177.265 176.600 0.130 0.000 1.018 32 E CA -0.122 56.356 56.400 0.130 0.000 0.817 32 E CB 0.720 30.494 29.700 0.123 0.000 1.078 32 E HN 0.502 nan 8.360 nan 0.000 0.396 33 R N 3.870 124.460 120.500 0.149 0.000 2.432 33 R HA 0.293 4.633 4.340 -0.000 0.000 0.260 33 R C -0.110 176.282 176.300 0.152 0.000 0.935 33 R CA -0.162 56.019 56.100 0.136 0.000 1.080 33 R CB 0.356 30.733 30.300 0.128 0.000 1.155 33 R HN 0.376 nan 8.270 nan 0.000 0.531 34 L N 2.347 123.695 121.223 0.208 0.000 2.280 34 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 34 L C -0.588 176.457 176.870 0.291 0.000 1.023 34 L CA -0.743 54.246 54.840 0.249 0.000 0.819 34 L CB 1.568 43.774 42.059 0.245 0.000 1.212 34 L HN -0.066 nan 8.230 nan 0.000 0.420 35 I N 5.128 125.816 120.570 0.198 0.000 2.359 35 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 35 I C -2.288 173.903 176.117 0.125 0.000 1.018 35 I CA -2.652 58.726 61.300 0.130 0.000 1.173 35 I CB 1.076 39.124 38.000 0.080 0.000 1.326 35 I HN 0.212 nan 8.210 nan 0.000 0.462 36 P HA 0.229 nan 4.420 nan 0.000 0.276 36 P C -0.484 176.833 177.300 0.028 0.000 1.230 36 P CA -0.200 62.952 63.100 0.086 0.000 0.776 36 P CB 1.092 32.815 31.700 0.038 0.000 0.888 37 V N 3.691 123.622 119.914 0.030 0.000 2.380 37 V HA 0.606 4.726 4.120 -0.000 0.000 0.286 37 V C 0.851 176.939 176.094 -0.010 0.000 1.015 37 V CA 0.410 62.710 62.300 0.001 0.000 0.834 37 V CB 0.350 32.175 31.823 0.003 0.000 1.009 37 V HN 1.002 nan 8.190 nan 0.000 0.428 38 G N 5.510 114.298 108.800 -0.020 0.000 2.527 38 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.268 38 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.268 38 G C 0.023 174.919 174.900 -0.008 0.000 1.175 38 G CA 0.570 45.657 45.100 -0.022 0.000 0.962 38 G HN 1.139 nan 8.290 nan 0.000 0.560 39 D N -0.592 119.805 120.400 -0.005 0.000 2.620 39 D HA 0.212 4.852 4.640 -0.000 0.000 0.260 39 D C 0.652 176.960 176.300 0.014 0.000 1.367 39 D CA 0.571 54.578 54.000 0.011 0.000 0.805 39 D CB -1.137 39.667 40.800 0.008 0.000 1.096 39 D HN 0.896 nan 8.370 nan 0.000 0.488 40 N N -1.254 117.446 118.700 0.001 0.000 2.116 40 N HA 0.100 4.840 4.740 -0.000 0.000 0.230 40 N C -0.728 174.780 175.510 -0.004 0.000 1.326 40 N CA -0.453 52.593 53.050 -0.007 0.000 0.867 40 N CB 0.972 39.435 38.487 -0.040 0.000 1.174 40 N HN -0.126 nan 8.380 nan 0.000 0.506 41 T N 0.715 115.279 114.554 0.015 0.000 2.956 41 T HA 0.414 4.764 4.350 -0.000 0.000 0.312 41 T C -1.334 173.411 174.700 0.075 0.000 1.151 41 T CA -0.463 61.655 62.100 0.031 0.000 1.024 41 T CB 2.840 71.702 68.868 -0.011 0.000 1.140 41 T HN -0.093 nan 8.240 nan 0.000 0.473 42 V N 2.711 122.688 119.914 0.105 0.000 2.623 42 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 42 V C -0.634 175.542 176.094 0.137 0.000 1.054 42 V CA -0.771 61.611 62.300 0.138 0.000 0.882 42 V CB 2.132 34.051 31.823 0.161 0.000 1.002 42 V HN 0.756 nan 8.190 nan 0.000 0.424 43 V N 3.766 123.760 119.914 0.133 0.000 2.347 43 V HA 0.673 4.793 4.120 -0.000 0.000 0.280 43 V C 0.766 176.934 176.094 0.124 0.000 1.021 43 V CA -0.289 62.087 62.300 0.127 0.000 0.847 43 V CB 1.610 33.496 31.823 0.105 0.000 0.990 43 V HN 0.956 nan 8.190 nan 0.000 0.444 44 G N 5.776 114.649 108.800 0.121 0.000 2.322 44 G HA2 0.703 4.663 3.960 -0.000 0.000 0.309 44 G HA3 0.703 4.663 3.960 -0.000 0.000 0.309 44 G C -0.666 174.293 174.900 0.098 0.000 1.121 44 G CA -0.414 44.755 45.100 0.115 0.000 0.886 44 G HN 0.598 nan 8.290 nan 0.000 0.447 45 I N 1.895 122.523 120.570 0.098 0.000 2.509 45 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 45 I C 0.174 176.352 176.117 0.101 0.000 1.020 45 I CA -0.762 60.589 61.300 0.084 0.000 1.088 45 I CB 2.214 40.261 38.000 0.078 0.000 1.267 45 I HN 0.581 nan 8.210 nan 0.000 0.430 46 S N 3.414 119.175 115.700 0.101 0.000 2.677 46 S HA 1.000 5.470 4.470 -0.000 0.000 0.304 46 S C -0.032 174.653 174.600 0.141 0.000 1.108 46 S CA -0.072 58.205 58.200 0.129 0.000 0.944 46 S CB 2.399 65.687 63.200 0.147 0.000 1.127 46 S HN 1.303 nan 8.310 nan 0.000 0.511 47 G N 1.015 109.918 108.800 0.172 0.000 2.445 47 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.212 47 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.212 47 G C -0.824 174.192 174.900 0.193 0.000 1.217 47 G CA -0.097 45.135 45.100 0.221 0.000 1.002 47 G HN 1.133 nan 8.290 nan 0.000 0.574 48 D N 0.538 121.070 120.400 0.221 0.000 2.450 48 D HA 0.325 4.965 4.640 -0.000 0.000 0.247 48 D C 1.881 178.260 176.300 0.132 0.000 1.162 48 D CA -0.268 53.822 54.000 0.149 0.000 0.879 48 D CB 0.269 41.160 40.800 0.152 0.000 1.163 48 D HN 0.335 nan 8.370 nan 0.000 0.472 49 I N 2.791 123.432 120.570 0.117 0.000 2.439 49 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 49 I C 2.365 178.533 176.117 0.086 0.000 1.139 49 I CA 0.868 62.231 61.300 0.105 0.000 1.438 49 I CB -1.460 36.607 38.000 0.111 0.000 1.085 49 I HN 0.556 nan 8.210 nan 0.000 0.427 50 S N 0.518 116.267 115.700 0.081 0.000 2.383 50 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 50 S C 1.594 176.252 174.600 0.096 0.000 1.026 50 S CA 1.193 59.435 58.200 0.070 0.000 0.981 50 S CB -0.368 62.865 63.200 0.055 0.000 0.818 50 S HN 0.332 nan 8.310 nan 0.000 0.472 51 D N 1.234 121.698 120.400 0.107 0.000 2.144 51 D HA -0.008 4.632 4.640 -0.000 0.000 0.200 51 D C 1.863 178.255 176.300 0.155 0.000 0.978 51 D CA 1.058 55.140 54.000 0.137 0.000 0.833 51 D CB -0.417 40.463 40.800 0.135 0.000 0.961 51 D HN 0.451 nan 8.370 nan 0.000 0.470 52 M N 0.397 120.068 119.600 0.119 0.000 2.108 52 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 52 M C 1.825 178.174 176.300 0.082 0.000 1.066 52 M CA 1.539 56.897 55.300 0.096 0.000 1.107 52 M CB 0.009 32.663 32.600 0.090 0.000 1.356 52 M HN -0.063 nan 8.290 nan 0.000 0.406 53 Q N -1.406 118.443 119.800 0.082 0.000 2.170 53 Q HA -0.252 4.088 4.340 -0.000 0.000 0.203 53 Q C 1.891 177.932 176.000 0.069 0.000 0.976 53 Q CA 1.809 57.647 55.803 0.059 0.000 0.858 53 Q CB -0.401 28.365 28.738 0.046 0.000 0.907 53 Q HN 0.702 nan 8.270 nan 0.000 0.433 54 H N 0.695 119.781 119.070 0.026 0.000 2.357 54 H HA -0.017 4.539 4.556 -0.000 0.000 0.301 54 H C 1.714 177.060 175.328 0.031 0.000 1.082 54 H CA 1.386 57.449 56.048 0.026 0.000 1.342 54 H CB -0.009 29.769 29.762 0.026 0.000 1.389 54 H HN 0.134 nan 8.280 nan 0.000 0.511 55 I N 0.237 120.788 120.570 -0.031 0.000 2.493 55 I HA -0.172 3.998 4.170 -0.000 0.000 0.254 55 I C 2.252 178.334 176.117 -0.059 0.000 1.160 55 I CA 1.128 62.389 61.300 -0.066 0.000 1.445 55 I CB -0.249 37.764 38.000 0.021 0.000 1.086 55 I HN 0.429 nan 8.210 nan 0.000 0.433 56 E N 0.755 120.935 120.200 -0.032 0.000 2.051 56 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 56 E C 2.317 178.885 176.600 -0.053 0.000 0.991 56 E CA 1.091 57.477 56.400 -0.023 0.000 0.799 56 E CB -0.050 29.646 29.700 -0.006 0.000 0.748 56 E HN 0.321 nan 8.360 nan 0.000 0.449 57 R N 0.655 121.105 120.500 -0.084 0.000 2.081 57 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 57 R C 2.425 178.659 176.300 -0.109 0.000 1.131 57 R CA 0.953 56.998 56.100 -0.091 0.000 0.960 57 R CB -0.173 30.071 30.300 -0.092 0.000 0.856 57 R HN 0.165 nan 8.270 nan 0.000 0.436 58 L N 0.534 121.659 121.223 -0.163 0.000 2.042 58 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 58 L C 2.410 179.266 176.870 -0.023 0.000 1.076 58 L CA 1.250 56.045 54.840 -0.075 0.000 0.749 58 L CB -0.395 41.647 42.059 -0.030 0.000 0.893 58 L HN 0.311 nan 8.230 nan 0.000 0.432 59 L N -0.479 120.734 121.223 -0.018 0.000 2.056 59 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 59 L C 2.620 179.452 176.870 -0.064 0.000 1.078 59 L CA 1.324 56.150 54.840 -0.023 0.000 0.749 59 L CB -0.429 41.631 42.059 0.002 0.000 0.901 59 L HN 0.225 nan 8.230 nan 0.000 0.433 60 K N -0.012 120.350 120.400 -0.064 0.000 2.097 60 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 60 K C 1.635 178.174 176.600 -0.102 0.000 1.049 60 K CA 1.653 57.895 56.287 -0.074 0.000 0.933 60 K CB -0.170 32.294 32.500 -0.061 0.000 0.717 60 K HN 0.239 nan 8.250 nan 0.000 0.442 61 D N 1.088 121.426 120.400 -0.103 0.000 2.117 61 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 61 D C 1.779 177.969 176.300 -0.184 0.000 0.987 61 D CA 0.688 54.611 54.000 -0.127 0.000 0.829 61 D CB -0.083 40.662 40.800 -0.092 0.000 0.961 61 D HN 0.031 nan 8.370 nan 0.000 0.460 62 L N 0.236 121.338 121.223 -0.202 0.000 2.013 62 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 62 L C 2.205 178.949 176.870 -0.211 0.000 1.073 62 L CA 0.967 55.649 54.840 -0.263 0.000 0.753 62 L CB -0.181 41.696 42.059 -0.304 0.000 0.890 62 L HN 0.024 nan 8.230 nan 0.000 0.432 63 V N -0.683 119.130 119.914 -0.168 0.000 2.295 63 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 63 V C 2.509 178.479 176.094 -0.207 0.000 1.049 63 V CA 2.392 64.603 62.300 -0.149 0.000 1.024 63 V CB -0.753 31.004 31.823 -0.110 0.000 0.648 63 V HN 0.507 nan 8.190 nan 0.000 0.447 64 T N -0.636 113.767 114.554 -0.251 0.000 2.652 64 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 64 T C 1.923 176.192 174.700 -0.719 0.000 1.039 64 T CA 1.983 63.845 62.100 -0.396 0.000 1.153 64 T CB -0.258 68.406 68.868 -0.340 0.000 0.863 64 T HN 0.471 nan 8.240 nan 0.000 0.428 65 E N 1.108 120.955 120.200 -0.588 0.000 2.085 65 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 65 E C 2.029 178.433 176.600 -0.326 0.000 0.994 65 E CA 1.228 57.307 56.400 -0.534 0.000 0.801 65 E CB -0.341 29.213 29.700 -0.243 0.000 0.743 65 E HN 0.439 nan 8.360 nan 0.000 0.453 66 N N -0.699 117.859 118.700 -0.236 0.000 2.364 66 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 66 N C 1.331 176.782 175.510 -0.098 0.000 1.022 66 N CA 1.232 54.203 53.050 -0.132 0.000 0.883 66 N CB -0.118 38.307 38.487 -0.103 0.000 0.965 66 N HN 0.216 nan 8.380 nan 0.000 0.438 67 A N -0.727 121.997 122.820 -0.160 0.000 2.016 67 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 67 A C 0.619 178.235 177.584 0.053 0.000 1.162 67 A CA 0.390 52.383 52.037 -0.074 0.000 0.662 67 A CB -0.711 18.227 19.000 -0.103 0.000 0.812 67 A HN 0.393 nan 8.150 nan 0.000 0.450 68 Y N 1.035 121.319 120.300 -0.027 0.000 2.711 68 Y HA 0.028 4.578 4.550 -0.000 0.000 0.359 68 Y C 1.019 176.906 175.900 -0.022 0.000 1.199 68 Y CA -0.712 57.373 58.100 -0.024 0.000 1.275 68 Y CB -1.854 36.590 38.460 -0.027 0.000 1.235 68 Y HN 0.273 nan 8.280 nan 0.000 0.472 69 L N -0.945 120.285 121.223 0.012 0.000 4.571 69 L HA -0.329 4.011 4.340 -0.000 0.000 0.547 69 L C 1.081 177.958 176.870 0.011 0.000 0.909 69 L CA 0.590 55.437 54.840 0.011 0.000 0.901 69 L CB -1.590 40.477 42.059 0.013 0.000 1.881 69 L HN 0.385 nan 8.230 nan 0.000 0.984 70 A N -0.276 122.549 122.820 0.008 0.000 2.526 70 A HA 0.422 4.742 4.320 -0.000 0.000 0.287 70 A C 0.974 178.557 177.584 -0.002 0.000 1.232 70 A CA 1.074 53.112 52.037 0.002 0.000 0.900 70 A CB -0.017 18.980 19.000 -0.005 0.000 1.077 70 A HN 0.649 nan 8.150 nan 0.000 0.535 71 A N 2.492 125.343 122.820 0.052 0.000 1.766 71 A HA 0.637 4.957 4.320 -0.000 0.000 0.172 71 A C 1.292 178.917 177.584 0.069 0.000 1.489 71 A CA 0.921 52.977 52.037 0.032 0.000 1.662 71 A CB -1.123 17.877 19.000 0.000 0.000 1.591 71 A HN 2.323 nan 8.150 nan 0.000 0.804 75 E N 2.713 122.648 120.200 -0.442 0.000 2.283 75 E HA 0.304 4.654 4.350 -0.000 0.000 0.271 75 E C -1.866 174.416 176.600 -0.529 0.000 1.031 75 E CA -1.742 54.237 56.400 -0.701 0.000 0.868 75 E CB 1.712 30.560 29.700 -1.419 0.000 1.094 75 E HN 0.258 nan 8.360 nan 0.000 0.401 76 P HA -0.155 nan 4.420 nan 0.000 0.217 76 P C 1.357 178.151 177.300 -0.844 0.000 1.150 76 P CA 1.581 64.364 63.100 -0.527 0.000 0.832 76 P CB 0.220 31.624 31.700 -0.492 0.000 0.787 77 S N -2.260 112.849 115.700 -0.985 0.000 2.423 77 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 77 S C 1.761 176.317 174.600 -0.072 0.000 1.014 77 S CA 1.000 58.776 58.200 -0.707 0.000 0.965 77 S CB -1.539 61.477 63.200 -0.305 0.000 0.785 77 S HN 0.045 nan 8.310 nan 0.000 0.495 78 Y N 1.719 121.941 120.300 -0.129 0.000 2.184 78 Y HA 0.258 4.808 4.550 -0.000 0.000 0.290 78 Y C 2.333 178.240 175.900 0.012 0.000 1.129 78 Y CA -0.599 57.481 58.100 -0.033 0.000 1.144 78 Y CB -1.083 37.344 38.460 -0.056 0.000 0.995 78 Y HN 0.246 nan 8.280 nan 0.000 0.513 79 I N -0.989 119.654 120.570 0.121 0.000 2.208 79 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 79 I C 2.347 178.564 176.117 0.167 0.000 1.097 79 I CA 1.697 63.067 61.300 0.116 0.000 1.363 79 I CB -0.478 37.545 38.000 0.039 0.000 1.051 79 I HN 0.106 nan 8.210 nan 0.000 0.413 80 F N 1.936 121.890 119.950 0.007 0.000 2.113 80 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 80 F C 2.455 178.323 175.800 0.113 0.000 1.103 80 F CA 1.788 59.839 58.000 0.086 0.000 1.248 80 F CB -0.162 38.953 39.000 0.192 0.000 0.999 80 F HN -0.077 nan 8.300 nan 0.000 0.475 81 E N -0.486 119.852 120.200 0.230 0.000 2.160 81 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 81 E C 1.992 178.596 176.600 0.008 0.000 0.991 81 E CA 1.640 58.113 56.400 0.121 0.000 0.810 81 E CB -0.751 29.082 29.700 0.222 0.000 0.742 81 E HN 0.624 nan 8.360 nan 0.000 0.466 82 Y N 0.583 120.851 120.300 -0.053 0.000 2.089 82 Y HA -0.179 4.371 4.550 0.000 0.000 0.282 82 Y C 1.854 177.685 175.900 -0.115 0.000 1.139 82 Y CA 1.930 59.994 58.100 -0.061 0.000 1.123 82 Y CB -0.584 37.855 38.460 -0.034 0.000 0.980 82 Y HN 0.027 nan 8.280 nan 0.000 0.493 83 L N 0.013 121.062 121.223 -0.291 0.000 2.012 83 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 83 L C 2.803 179.420 176.870 -0.422 0.000 1.073 83 L CA 1.388 55.987 54.840 -0.403 0.000 0.748 83 L CB -1.251 40.662 42.059 -0.243 0.000 0.891 83 L HN 0.391 nan 8.230 nan 0.000 0.431 84 A N -0.389 122.111 122.820 -0.532 0.000 1.908 84 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 84 A C 2.367 179.814 177.584 -0.229 0.000 1.181 84 A CA 2.489 54.249 52.037 -0.461 0.000 0.627 84 A CB -0.969 17.668 19.000 -0.606 0.000 0.818 84 A HN 0.409 nan 8.150 nan 0.000 0.445 85 T N -0.382 114.047 114.554 -0.207 0.000 2.684 85 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 85 T C 1.895 176.523 174.700 -0.120 0.000 1.036 85 T CA 1.697 63.733 62.100 -0.107 0.000 1.148 85 T CB -0.464 68.352 68.868 -0.086 0.000 0.863 85 T HN 0.168 nan 8.240 nan 0.000 0.436 86 V N 1.757 121.511 119.914 -0.266 0.000 2.343 86 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 86 V C 2.607 178.615 176.094 -0.143 0.000 1.051 86 V CA 1.356 63.514 62.300 -0.237 0.000 1.036 86 V CB -0.571 31.026 31.823 -0.377 0.000 0.654 86 V HN 0.427 nan 8.190 nan 0.000 0.451 87 M N -1.029 118.481 119.600 -0.150 0.000 2.080 87 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 87 M C 2.230 178.505 176.300 -0.041 0.000 1.068 87 M CA 1.934 57.172 55.300 -0.104 0.000 1.109 87 M CB -1.331 31.189 32.600 -0.134 0.000 1.342 87 M HN 0.487 nan 8.290 nan 0.000 0.405 88 Y N 0.907 121.130 120.300 -0.128 0.000 2.293 88 Y HA -0.220 4.330 4.550 -0.000 0.000 0.291 88 Y C 2.488 178.345 175.900 -0.072 0.000 1.137 88 Y CA 1.528 59.574 58.100 -0.089 0.000 1.202 88 Y CB 0.016 38.432 38.460 -0.073 0.000 0.990 88 Y HN 0.332 nan 8.280 nan 0.000 0.537 89 Q N -0.461 119.285 119.800 -0.090 0.000 2.079 89 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 89 Q C 2.234 178.132 176.000 -0.169 0.000 0.974 89 Q CA 1.071 56.788 55.803 -0.143 0.000 0.840 89 Q CB -0.046 28.656 28.738 -0.061 0.000 0.898 89 Q HN 0.306 nan 8.270 nan 0.000 0.430 90 R N 1.079 121.500 120.500 -0.130 0.000 2.092 90 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 90 R C 0.929 177.149 176.300 -0.134 0.000 1.119 90 R CA 0.747 56.782 56.100 -0.108 0.000 0.970 90 R CB -0.499 29.755 30.300 -0.077 0.000 0.864 90 R HN 0.196 nan 8.270 nan 0.000 0.440 91 R N 1.462 121.851 120.500 -0.185 0.000 2.605 91 R HA 0.075 4.415 4.340 -0.000 0.000 0.271 91 R C 0.316 176.478 176.300 -0.230 0.000 1.418 91 R CA 0.341 56.326 56.100 -0.191 0.000 1.102 91 R CB -0.018 30.169 30.300 -0.188 0.000 1.131 91 R HN -0.153 nan 8.270 nan 0.000 0.554 92 M N 2.256 121.814 119.600 -0.070 0.000 2.626 92 M HA 0.131 4.611 4.480 -0.000 0.000 0.262 92 M C -0.217 176.078 176.300 -0.008 0.000 1.256 92 M CA 0.218 55.495 55.300 -0.037 0.000 0.981 92 M CB -0.852 31.735 32.600 -0.021 0.000 1.492 92 M HN 0.771 nan 8.290 nan 0.000 0.474 93 N N 1.840 120.528 118.700 -0.019 0.000 2.752 93 N HA 0.222 4.962 4.740 -0.000 0.000 0.260 93 N C -2.869 172.642 175.510 0.003 0.000 1.562 93 N CA -1.082 51.974 53.050 0.009 0.000 0.788 93 N CB 2.010 40.492 38.487 -0.008 0.000 1.192 93 N HN -0.033 nan 8.380 nan 0.000 0.503 94 P HA 0.122 nan 4.420 nan 0.000 0.274 94 P C -0.484 176.852 177.300 0.059 0.000 1.237 94 P CA -0.322 62.770 63.100 -0.014 0.000 0.793 94 P CB 1.676 33.303 31.700 -0.121 0.000 0.977 95 L N 2.037 123.270 121.223 0.015 0.000 2.268 95 L HA 0.226 4.566 4.340 -0.000 0.000 0.289 95 L C 0.931 177.852 176.870 0.085 0.000 1.064 95 L CA -0.514 54.365 54.840 0.066 0.000 0.824 95 L CB 0.190 42.270 42.059 0.035 0.000 1.202 95 L HN 0.477 nan 8.230 nan 0.000 0.433 96 W N 5.685 126.983 121.300 -0.003 0.000 1.282 96 W HA 0.058 4.718 4.660 -0.000 0.000 0.527 96 W C -0.485 176.044 176.519 0.017 0.000 0.616 96 W CA 0.020 57.370 57.345 0.009 0.000 2.357 96 W CB -0.198 29.271 29.460 0.014 0.000 1.453 96 W HN 0.641 nan 8.180 nan 0.000 0.188 97 N N 0.969 119.701 118.700 0.054 0.000 2.571 97 N HA 0.664 5.404 4.740 -0.000 0.000 0.273 97 N C -1.315 174.163 175.510 -0.054 0.000 1.340 97 N CA -0.760 52.318 53.050 0.047 0.000 0.789 97 N CB 1.633 40.143 38.487 0.039 0.000 1.514 97 N HN -0.008 nan 8.380 nan 0.000 0.499 98 A N 0.915 123.715 122.820 -0.035 0.000 2.335 98 A HA 0.733 5.053 4.320 -0.000 0.000 0.304 98 A C -1.051 176.443 177.584 -0.150 0.000 1.118 98 A CA -0.422 51.532 52.037 -0.139 0.000 0.757 98 A CB 0.091 19.132 19.000 0.069 0.000 1.188 98 A HN 0.608 nan 8.150 nan 0.000 0.460 99 I N 2.425 122.798 120.570 -0.328 0.000 2.569 99 I HA 0.525 4.695 4.170 -0.000 0.000 0.296 99 I C -0.727 175.320 176.117 -0.116 0.000 1.028 99 I CA -0.606 60.600 61.300 -0.156 0.000 1.082 99 I CB 2.176 40.108 38.000 -0.115 0.000 1.264 99 I HN 0.496 nan 8.210 nan 0.000 0.429 100 I N 5.426 126.032 120.570 0.060 0.000 2.466 100 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 100 I C -0.868 175.362 176.117 0.188 0.000 1.026 100 I CA -0.827 60.563 61.300 0.150 0.000 1.078 100 I CB 2.273 40.374 38.000 0.168 0.000 1.249 100 I HN 0.149 nan 8.210 nan 0.000 0.429 101 V N 5.715 125.796 119.914 0.279 0.000 2.350 101 V HA 0.640 4.760 4.120 -0.000 0.000 0.276 101 V C 0.276 176.559 176.094 0.315 0.000 1.028 101 V CA -0.401 62.096 62.300 0.329 0.000 0.860 101 V CB 1.349 33.489 31.823 0.527 0.000 0.990 101 V HN 0.800 nan 8.190 nan 0.000 0.453 102 A N 3.976 126.932 122.820 0.228 0.000 2.331 102 A HA 1.014 5.334 4.320 -0.000 0.000 0.320 102 A C 0.217 177.903 177.584 0.170 0.000 1.138 102 A CA 0.138 52.289 52.037 0.190 0.000 0.790 102 A CB 1.577 20.652 19.000 0.126 0.000 1.206 102 A HN 1.276 nan 8.150 nan 0.000 0.470 103 G N -0.594 108.310 108.800 0.174 0.000 2.430 103 G HA2 0.536 4.496 3.960 -0.000 0.000 0.300 103 G HA3 0.536 4.496 3.960 -0.000 0.000 0.300 103 G C -1.899 173.045 174.900 0.074 0.000 1.330 103 G CA -0.277 44.879 45.100 0.094 0.000 0.813 103 G HN 1.168 nan 8.290 nan 0.000 0.487 104 V N 1.436 121.359 119.914 0.014 0.000 2.487 104 V HA 0.348 4.468 4.120 -0.000 0.000 0.298 104 V C 0.723 176.792 176.094 -0.041 0.000 1.028 104 V CA -0.657 61.639 62.300 -0.006 0.000 0.860 104 V CB 1.486 33.296 31.823 -0.021 0.000 0.991 104 V HN 0.765 nan 8.190 nan 0.000 0.427 105 Q N 3.644 123.423 119.800 -0.036 0.000 1.941 105 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 105 Q C 2.171 178.129 176.000 -0.070 0.000 0.982 105 Q CA 1.948 57.702 55.803 -0.082 0.000 0.839 105 Q CB -0.501 28.209 28.738 -0.047 0.000 0.904 105 Q HN 0.982 nan 8.270 nan 0.000 0.427 106 G N 1.319 110.106 108.800 -0.021 0.000 2.509 106 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.218 106 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.218 106 G C 0.085 174.968 174.900 -0.029 0.000 1.124 106 G CA 0.153 45.239 45.100 -0.024 0.000 0.776 106 G HN 0.223 nan 8.290 nan 0.000 0.547 107 D N 0.738 121.126 120.400 -0.020 0.000 2.472 107 D HA 0.243 4.883 4.640 -0.000 0.000 0.237 107 D C 0.560 176.854 176.300 -0.011 0.000 1.141 107 D CA 0.385 54.375 54.000 -0.017 0.000 0.875 107 D CB 0.643 41.444 40.800 0.002 0.000 1.192 107 D HN 0.198 nan 8.370 nan 0.000 0.450 108 Q N 0.651 120.429 119.800 -0.037 0.000 2.340 108 Q HA 0.458 4.798 4.340 -0.000 0.000 0.249 108 Q C -0.736 175.279 176.000 0.025 0.000 0.957 108 Q CA -0.139 55.640 55.803 -0.040 0.000 0.882 108 Q CB 0.828 29.498 28.738 -0.114 0.000 1.235 108 Q HN 0.405 nan 8.270 nan 0.000 0.439 109 F N 2.559 122.452 119.950 -0.095 0.000 2.507 109 F HA 0.591 5.118 4.527 0.000 0.000 0.328 109 F C -1.826 173.919 175.800 -0.092 0.000 1.136 109 F CA -1.100 56.839 58.000 -0.100 0.000 0.930 109 F CB 1.032 39.973 39.000 -0.099 0.000 1.166 109 F HN 0.427 nan 8.300 nan 0.000 0.436 110 L N 7.167 128.008 121.223 -0.637 0.000 2.555 110 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 110 L C -1.360 175.149 176.870 -0.602 0.000 0.972 110 L CA -0.204 54.403 54.840 -0.388 0.000 0.876 110 L CB 1.383 43.335 42.059 -0.178 0.000 1.216 110 L HN 0.760 nan 8.230 nan 0.000 0.415 111 R N 2.810 122.982 120.500 -0.548 0.000 2.740 111 R HA 0.504 4.844 4.340 -0.000 0.000 0.273 111 R C -1.998 174.256 176.300 -0.077 0.000 0.998 111 R CA -0.711 55.056 56.100 -0.555 0.000 0.900 111 R CB 2.003 31.494 30.300 -1.349 0.000 1.223 111 R HN 0.582 nan 8.270 nan 0.000 0.466 112 Y N 2.723 122.925 120.300 -0.163 0.000 2.446 112 Y HA 0.703 5.253 4.550 -0.000 0.000 0.338 112 Y C -1.539 174.355 175.900 -0.009 0.000 1.055 112 Y CA -0.664 57.373 58.100 -0.104 0.000 1.101 112 Y CB 1.910 40.119 38.460 -0.418 0.000 1.221 112 Y HN 0.333 nan 8.280 nan 0.000 0.460 113 V N 6.488 126.103 119.914 -0.498 0.000 2.891 113 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 113 V C -1.743 173.925 176.094 -0.709 0.000 1.171 113 V CA -0.449 61.602 62.300 -0.415 0.000 0.943 113 V CB 1.762 33.409 31.823 -0.295 0.000 1.037 113 V HN 1.063 nan 8.190 nan 0.000 0.427 114 N N 4.666 123.097 118.700 -0.448 0.000 3.002 114 N HA 0.405 5.145 4.740 -0.000 0.000 0.331 114 N C 0.910 176.308 175.510 -0.185 0.000 1.384 114 N CA -0.281 52.575 53.050 -0.324 0.000 0.780 114 N CB 0.690 39.090 38.487 -0.145 0.000 1.492 114 N HN 0.738 nan 8.380 nan 0.000 0.608 115 L N -2.295 118.812 121.223 -0.194 0.000 2.349 115 L HA 0.143 4.483 4.340 -0.000 0.000 0.220 115 L C 0.930 177.692 176.870 -0.180 0.000 1.130 115 L CA 1.296 55.998 54.840 -0.229 0.000 0.791 115 L CB -0.472 41.325 42.059 -0.437 0.000 0.918 115 L HN 0.399 nan 8.230 nan 0.000 0.444 116 L N 0.515 121.672 121.223 -0.110 0.000 2.567 116 L HA 0.283 4.623 4.340 -0.000 0.000 0.225 116 L C 1.665 178.583 176.870 0.080 0.000 1.119 116 L CA 0.589 55.408 54.840 -0.035 0.000 0.871 116 L CB -0.217 41.843 42.059 0.001 0.000 1.036 116 L HN 0.626 nan 8.230 nan 0.000 0.459 117 G N 0.033 108.866 108.800 0.054 0.000 2.176 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 117 G C 0.316 175.258 174.900 0.070 0.000 0.979 117 G CA 0.059 45.235 45.100 0.126 0.000 0.641 117 G HN 0.087 nan 8.290 nan 0.000 0.530 118 V N 1.971 121.936 119.914 0.084 0.000 2.655 118 V HA 0.570 4.690 4.120 -0.000 0.000 0.300 118 V C 0.978 177.142 176.094 0.116 0.000 1.044 118 V CA 1.015 63.390 62.300 0.126 0.000 1.095 118 V CB 1.208 33.154 31.823 0.205 0.000 0.952 118 V HN 1.012 nan 8.190 nan 0.000 0.485 119 T N 2.600 117.238 114.554 0.139 0.000 2.909 119 T HA 0.835 5.185 4.350 -0.000 0.000 0.299 119 T C -1.134 173.658 174.700 0.153 0.000 1.073 119 T CA -0.689 61.486 62.100 0.126 0.000 0.999 119 T CB 2.098 71.145 68.868 0.298 0.000 1.098 119 T HN 0.875 nan 8.240 nan 0.000 0.477 120 Y N -1.824 118.583 120.300 0.178 0.000 2.662 120 Y HA 0.784 5.334 4.550 -0.000 0.000 0.334 120 Y C -1.025 174.840 175.900 -0.060 0.000 1.185 120 Y CA -1.285 56.827 58.100 0.020 0.000 1.074 120 Y CB 0.697 39.140 38.460 -0.028 0.000 1.330 120 Y HN 0.742 nan 8.280 nan 0.000 0.458 121 S N 0.863 116.628 115.700 0.108 0.000 2.566 121 S HA 0.878 5.348 4.470 -0.000 0.000 0.298 121 S C -1.137 173.457 174.600 -0.009 0.000 1.083 121 S CA -0.615 57.561 58.200 -0.040 0.000 0.978 121 S CB 1.851 64.935 63.200 -0.192 0.000 1.073 121 S HN 0.836 nan 8.310 nan 0.000 0.491 122 S N 0.602 116.276 115.700 -0.044 0.000 2.565 122 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 122 S C -2.519 172.048 174.600 -0.055 0.000 1.144 122 S CA -0.967 57.204 58.200 -0.048 0.000 0.849 122 S CB 1.064 64.240 63.200 -0.040 0.000 1.103 122 S HN 0.318 nan 8.310 nan 0.000 0.455 123 P HA -0.008 nan 4.420 nan 0.000 0.218 123 P C 0.318 177.604 177.300 -0.023 0.000 1.146 123 P CA 1.370 64.446 63.100 -0.041 0.000 0.813 123 P CB 0.005 31.686 31.700 -0.032 0.000 0.778 124 T N -3.216 111.326 114.554 -0.019 0.000 2.900 124 T HA 0.693 5.043 4.350 -0.000 0.000 0.295 124 T C -1.017 173.684 174.700 0.003 0.000 1.044 124 T CA -0.859 61.240 62.100 -0.002 0.000 0.995 124 T CB 1.348 70.215 68.868 -0.002 0.000 1.072 124 T HN -0.212 nan 8.240 nan 0.000 0.473 125 L N 1.342 122.582 121.223 0.028 0.000 2.493 125 L HA 0.810 5.150 4.340 -0.000 0.000 0.265 125 L C -0.656 176.259 176.870 0.074 0.000 0.954 125 L CA -1.087 53.788 54.840 0.057 0.000 0.844 125 L CB 2.147 44.264 42.059 0.097 0.000 1.302 125 L HN 1.121 nan 8.230 nan 0.000 0.405 126 A N 1.020 123.880 122.820 0.067 0.000 2.539 126 A HA 0.899 5.219 4.320 -0.000 0.000 0.296 126 A C -0.543 177.111 177.584 0.117 0.000 1.073 126 A CA -0.466 51.624 52.037 0.089 0.000 0.700 126 A CB 2.116 21.147 19.000 0.051 0.000 1.296 126 A HN 0.616 nan 8.150 nan 0.000 0.405 127 T N -1.091 113.570 114.554 0.178 0.000 2.940 127 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 127 T C 1.052 175.865 174.700 0.189 0.000 1.033 127 T CA 0.522 62.765 62.100 0.238 0.000 1.033 127 T CB 1.121 70.168 68.868 0.299 0.000 1.079 127 T HN 2.618 nan 8.240 nan 0.000 0.496 128 G N 1.425 110.342 108.800 0.195 0.000 2.672 128 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.324 128 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.324 128 G C 0.544 175.578 174.900 0.224 0.000 1.286 128 G CA 0.925 46.152 45.100 0.212 0.000 1.004 128 G HN 0.851 nan 8.290 nan 0.000 0.548 129 F N 2.621 122.685 119.950 0.189 0.000 2.120 129 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 129 F C 2.920 178.822 175.800 0.169 0.000 1.095 129 F CA 2.864 60.992 58.000 0.213 0.000 1.249 129 F CB -0.666 38.417 39.000 0.139 0.000 0.995 129 F HN 0.486 nan 8.300 nan 0.000 0.480 130 G N -1.098 107.897 108.800 0.324 0.000 2.498 130 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 130 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 130 G C 1.768 176.712 174.900 0.074 0.000 1.119 130 G CA 0.637 45.853 45.100 0.193 0.000 0.766 130 G HN 0.539 nan 8.290 nan 0.000 0.552 131 A N 0.471 123.280 122.820 -0.018 0.000 1.969 131 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 131 A C 2.042 179.454 177.584 -0.286 0.000 1.169 131 A CA 1.717 53.636 52.037 -0.197 0.000 0.635 131 A CB -0.453 18.343 19.000 -0.339 0.000 0.810 131 A HN 0.498 nan 8.150 nan 0.000 0.445 132 H N -1.637 117.400 119.070 -0.056 0.000 2.448 132 H HA 0.227 4.783 4.556 0.000 0.000 0.292 132 H C 1.940 177.255 175.328 -0.022 0.000 1.035 132 H CA 1.530 57.527 56.048 -0.084 0.000 1.349 132 H CB 0.037 29.677 29.762 -0.203 0.000 1.425 132 H HN 0.388 nan 8.280 nan 0.000 0.539 133 M N -1.002 118.690 119.600 0.152 0.000 2.653 133 M HA 0.269 4.749 4.480 -0.000 0.000 0.259 133 M C 2.128 178.486 176.300 0.096 0.000 1.244 133 M CA 0.571 55.959 55.300 0.147 0.000 1.163 133 M CB 0.602 33.346 32.600 0.241 0.000 1.309 133 M HN 0.296 nan 8.290 nan 0.000 0.509 134 A N 0.917 123.787 122.820 0.084 0.000 1.878 134 A HA -0.038 4.282 4.320 -0.000 0.000 0.213 134 A C 1.797 179.393 177.584 0.021 0.000 1.192 134 A CA 1.103 53.169 52.037 0.048 0.000 0.619 134 A CB -0.550 18.479 19.000 0.048 0.000 0.837 134 A HN 0.360 nan 8.150 nan 0.000 0.446 135 N N 0.415 119.117 118.700 0.003 0.000 2.061 135 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 135 N C -0.806 174.695 175.510 -0.015 0.000 1.030 135 N CA 1.935 54.974 53.050 -0.018 0.000 0.856 135 N CB -1.591 36.862 38.487 -0.055 0.000 1.023 135 N HN 0.292 nan 8.380 nan 0.000 0.424 136 P HA -0.077 nan 4.420 nan 0.000 0.216 136 P C 1.629 178.930 177.300 0.001 0.000 1.150 136 P CA 0.891 63.988 63.100 -0.005 0.000 0.837 136 P CB 0.036 31.740 31.700 0.006 0.000 0.786 137 L N -1.646 119.582 121.223 0.009 0.000 2.049 137 L HA -0.095 4.245 4.340 -0.000 0.000 0.203 137 L C 2.430 179.303 176.870 0.006 0.000 1.074 137 L CA 1.207 56.053 54.840 0.010 0.000 0.749 137 L CB -1.100 40.968 42.059 0.016 0.000 0.907 137 L HN -0.080 nan 8.230 nan 0.000 0.439 138 L N -0.390 120.837 121.223 0.007 0.000 2.127 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 138 L C 2.629 179.501 176.870 0.003 0.000 1.089 138 L CA 1.207 56.052 54.840 0.008 0.000 0.757 138 L CB -0.583 41.483 42.059 0.012 0.000 0.899 138 L HN 0.242 nan 8.230 nan 0.000 0.434 139 R N 0.161 120.658 120.500 -0.005 0.000 2.235 139 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 139 R C 2.034 178.329 176.300 -0.008 0.000 1.059 139 R CA 0.618 56.711 56.100 -0.011 0.000 0.997 139 R CB -0.037 30.250 30.300 -0.022 0.000 0.884 139 R HN 0.321 nan 8.270 nan 0.000 0.462 140 K N 0.013 120.411 120.400 -0.004 0.000 2.366 140 K HA 0.030 4.350 4.320 -0.000 0.000 0.198 140 K C 0.495 177.095 176.600 -0.001 0.000 1.044 140 K CA 0.382 56.667 56.287 -0.004 0.000 0.973 140 K CB 0.411 32.909 32.500 -0.002 0.000 0.767 140 K HN -0.056 nan 8.250 nan 0.000 0.475 145 K N 1.017 121.434 120.400 0.028 0.000 2.404 145 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 145 K C -0.101 176.522 176.600 0.039 0.000 1.023 145 K CA 0.573 56.877 56.287 0.028 0.000 1.094 145 K CB 0.514 33.024 32.500 0.017 0.000 0.841 145 K HN 0.166 nan 8.250 nan 0.000 0.523 146 T N 1.739 116.331 114.554 0.063 0.000 2.779 146 T HA 0.166 4.516 4.350 -0.000 0.000 0.280 146 T C 0.094 174.864 174.700 0.117 0.000 0.987 146 T CA -0.769 61.379 62.100 0.079 0.000 0.966 146 T CB 1.645 70.570 68.868 0.096 0.000 0.933 146 T HN 0.174 nan 8.240 nan 0.000 0.442 147 T N -0.552 114.030 114.554 0.047 0.000 2.918 147 T HA 0.369 4.719 4.350 -0.000 0.000 0.283 147 T C 1.684 176.277 174.700 -0.178 0.000 1.001 147 T CA -0.893 61.206 62.100 -0.002 0.000 1.041 147 T CB 0.823 69.678 68.868 -0.021 0.000 1.028 147 T HN 0.213 nan 8.240 nan 0.000 0.511 148 V N 1.365 121.044 119.914 -0.390 0.000 2.392 148 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 148 V C 2.778 178.660 176.094 -0.352 0.000 1.059 148 V CA 1.707 63.566 62.300 -0.734 0.000 1.051 148 V CB -1.438 30.026 31.823 -0.599 0.000 0.658 148 V HN 0.790 nan 8.190 nan 0.000 0.455 149 Q N 0.254 119.938 119.800 -0.193 0.000 2.016 149 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 149 Q C 2.338 178.286 176.000 -0.088 0.000 0.978 149 Q CA 1.880 57.615 55.803 -0.113 0.000 0.833 149 Q CB -0.822 27.875 28.738 -0.068 0.000 0.895 149 Q HN 0.510 nan 8.270 nan 0.000 0.427 150 V N 0.816 120.686 119.914 -0.073 0.000 2.255 150 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 150 V C 2.161 178.229 176.094 -0.043 0.000 1.051 150 V CA 1.885 64.160 62.300 -0.041 0.000 1.018 150 V CB -1.222 30.589 31.823 -0.020 0.000 0.641 150 V HN 0.461 nan 8.190 nan 0.000 0.445 151 A N -0.338 122.441 122.820 -0.068 0.000 1.865 151 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 151 A C 2.287 179.842 177.584 -0.048 0.000 1.191 151 A CA 2.235 54.246 52.037 -0.044 0.000 0.623 151 A CB -0.684 18.282 19.000 -0.056 0.000 0.826 151 A HN 0.635 nan 8.150 nan 0.000 0.444 152 E N -0.440 119.702 120.200 -0.097 0.000 2.160 152 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 152 E C 1.997 178.588 176.600 -0.015 0.000 0.991 152 E CA 1.380 57.749 56.400 -0.053 0.000 0.810 152 E CB -0.130 29.525 29.700 -0.075 0.000 0.742 152 E HN 0.778 nan 8.360 nan 0.000 0.466 153 E N -0.116 120.070 120.200 -0.024 0.000 2.047 153 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 153 E C 1.976 178.576 176.600 -0.000 0.000 0.987 153 E CA 1.023 57.419 56.400 -0.007 0.000 0.799 153 E CB -0.182 29.511 29.700 -0.012 0.000 0.752 153 E HN 0.328 nan 8.360 nan 0.000 0.449 154 A N 1.263 124.081 122.820 -0.003 0.000 1.883 154 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 154 A C 2.218 179.802 177.584 -0.001 0.000 1.186 154 A CA 1.568 53.606 52.037 0.001 0.000 0.624 154 A CB -0.756 18.247 19.000 0.006 0.000 0.822 154 A HN 0.373 nan 8.150 nan 0.000 0.444 155 I N -0.438 120.134 120.570 0.004 0.000 2.179 155 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 155 I C 2.355 178.455 176.117 -0.028 0.000 1.088 155 I CA 1.271 62.570 61.300 -0.002 0.000 1.357 155 I CB -0.241 37.773 38.000 0.023 0.000 1.051 155 I HN 0.173 nan 8.210 nan 0.000 0.409 156 V N 1.050 120.971 119.914 0.011 0.000 2.407 156 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 156 V C 2.240 178.306 176.094 -0.045 0.000 1.055 156 V CA 2.212 64.526 62.300 0.023 0.000 1.049 156 V CB -1.002 30.881 31.823 0.100 0.000 0.662 156 V HN 0.568 nan 8.190 nan 0.000 0.455 157 N N 0.577 119.261 118.700 -0.027 0.000 2.142 157 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 157 N C 1.927 177.401 175.510 -0.059 0.000 1.023 157 N CA 1.553 54.584 53.050 -0.032 0.000 0.852 157 N CB -0.017 38.467 38.487 -0.005 0.000 0.998 157 N HN 0.443 nan 8.380 nan 0.000 0.424 158 A N 1.590 124.378 122.820 -0.053 0.000 1.908 158 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 158 A C 2.251 179.770 177.584 -0.108 0.000 1.181 158 A CA 1.291 53.298 52.037 -0.049 0.000 0.627 158 A CB -0.446 18.537 19.000 -0.029 0.000 0.818 158 A HN 0.318 nan 8.150 nan 0.000 0.445 159 M N -0.821 118.650 119.600 -0.215 0.000 2.213 159 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 159 M C 2.176 178.306 176.300 -0.282 0.000 1.062 159 M CA 1.832 56.907 55.300 -0.373 0.000 1.105 159 M CB -1.206 30.870 32.600 -0.873 0.000 1.385 159 M HN 0.640 nan 8.290 nan 0.000 0.417 160 R N 0.168 120.526 120.500 -0.236 0.000 2.062 160 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 160 R C 2.043 178.133 176.300 -0.350 0.000 1.128 160 R CA 1.279 57.213 56.100 -0.276 0.000 0.960 160 R CB -0.146 29.993 30.300 -0.267 0.000 0.855 160 R HN 0.171 nan 8.270 nan 0.000 0.432 161 V N 1.845 121.660 119.914 -0.164 0.000 2.287 161 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 161 V C 2.422 178.539 176.094 0.038 0.000 1.053 161 V CA 1.812 64.121 62.300 0.015 0.000 1.027 161 V CB -0.452 31.419 31.823 0.080 0.000 0.646 161 V HN 0.361 nan 8.190 nan 0.000 0.447 162 L N -1.321 119.901 121.223 -0.002 0.000 2.127 162 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 162 L C 2.476 179.339 176.870 -0.013 0.000 1.089 162 L CA 1.784 56.621 54.840 -0.006 0.000 0.757 162 L CB -0.673 41.378 42.059 -0.013 0.000 0.899 162 L HN 0.415 nan 8.230 nan 0.000 0.434 163 Y N -0.768 119.448 120.300 -0.141 0.000 2.439 163 Y HA -0.197 4.353 4.550 0.000 0.000 0.292 163 Y C 2.246 178.176 175.900 0.050 0.000 1.130 163 Y CA 0.901 58.949 58.100 -0.086 0.000 1.254 163 Y CB -0.137 38.252 38.460 -0.118 0.000 1.000 163 Y HN 0.048 nan 8.280 nan 0.000 0.554 164 Y N 0.089 120.357 120.300 -0.053 0.000 2.243 164 Y HA -0.052 4.498 4.550 0.000 0.000 0.293 164 Y C 2.052 177.882 175.900 -0.118 0.000 1.124 164 Y CA 1.317 59.348 58.100 -0.114 0.000 1.159 164 Y CB -0.149 38.250 38.460 -0.101 0.000 1.008 164 Y HN -0.008 nan 8.280 nan 0.000 0.527 165 R N -0.564 119.978 120.500 0.070 0.000 2.335 165 R HA 0.122 4.462 4.340 -0.000 0.000 0.210 165 R C -0.399 175.768 176.300 -0.221 0.000 0.892 165 R CA 0.150 56.250 56.100 0.000 0.000 1.048 165 R CB -0.185 30.186 30.300 0.119 0.000 1.067 165 R HN 0.150 nan 8.270 nan 0.000 0.524 166 D N 0.918 121.054 120.400 -0.441 0.000 2.359 166 D HA 0.276 4.916 4.640 -0.000 0.000 0.230 166 D C 0.636 176.717 176.300 -0.366 0.000 1.118 166 D CA -0.291 53.206 54.000 -0.840 0.000 0.844 166 D CB 1.596 41.821 40.800 -0.959 0.000 1.059 166 D HN 0.071 nan 8.370 nan 0.000 0.493 167 A N 4.955 127.625 122.820 -0.249 0.000 2.248 167 A HA -0.051 4.269 4.320 -0.000 0.000 0.210 167 A C 1.400 178.952 177.584 -0.053 0.000 1.174 167 A CA 0.616 52.593 52.037 -0.098 0.000 0.750 167 A CB -0.006 18.974 19.000 -0.034 0.000 0.780 167 A HN 0.436 nan 8.150 nan 0.000 0.478 168 R N 0.279 120.736 120.500 -0.072 0.000 2.613 168 R HA 0.155 4.495 4.340 -0.000 0.000 0.361 168 R C 0.004 176.320 176.300 0.027 0.000 1.072 168 R CA 0.546 56.648 56.100 0.004 0.000 1.089 168 R CB -0.180 30.143 30.300 0.038 0.000 1.343 168 R HN 0.566 nan 8.270 nan 0.000 0.571 169 S N -0.964 114.751 115.700 0.025 0.000 2.722 169 S HA 0.594 5.064 4.470 -0.000 0.000 0.292 169 S C 0.088 174.816 174.600 0.213 0.000 1.135 169 S CA -0.568 57.693 58.200 0.102 0.000 1.003 169 S CB 2.509 65.767 63.200 0.098 0.000 1.067 169 S HN 0.026 nan 8.310 nan 0.000 0.546 170 S N -0.905 114.903 115.700 0.181 0.000 2.600 170 S HA 0.465 4.935 4.470 -0.000 0.000 0.300 170 S C 0.658 175.181 174.600 -0.127 0.000 1.087 170 S CA -0.912 57.359 58.200 0.117 0.000 0.965 170 S CB 1.697 64.948 63.200 0.085 0.000 1.089 170 S HN 0.843 nan 8.310 nan 0.000 0.496 171 R N 1.600 121.853 120.500 -0.412 0.000 2.153 171 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 171 R C -0.329 175.890 176.300 -0.135 0.000 1.072 171 R CA 0.731 56.413 56.100 -0.697 0.000 0.990 171 R CB -0.177 29.701 30.300 -0.704 0.000 0.889 171 R HN 0.641 nan 8.270 nan 0.000 0.452 172 N N -0.049 118.645 118.700 -0.011 0.000 2.498 172 N HA 0.279 5.019 4.740 -0.000 0.000 0.287 172 N C -1.011 174.647 175.510 0.246 0.000 1.097 172 N CA -0.259 52.845 53.050 0.089 0.000 0.973 172 N CB 1.057 39.558 38.487 0.024 0.000 1.153 172 N HN 0.104 nan 8.380 nan 0.000 0.472 173 F N -2.341 117.583 119.950 -0.044 0.000 2.741 173 F HA 0.696 5.223 4.527 0.000 0.000 0.313 173 F C -1.129 174.654 175.800 -0.029 0.000 1.153 173 F CA -1.101 56.884 58.000 -0.026 0.000 0.931 173 F CB 1.055 40.032 39.000 -0.037 0.000 1.335 173 F HN 0.194 nan 8.300 nan 0.000 0.460 174 S N 1.753 117.495 115.700 0.070 0.000 2.537 174 S HA 0.810 5.280 4.470 -0.000 0.000 0.301 174 S C -1.354 173.187 174.600 -0.098 0.000 1.092 174 S CA -0.751 57.374 58.200 -0.125 0.000 1.048 174 S CB 1.792 64.966 63.200 -0.043 0.000 1.053 174 S HN 0.815 nan 8.310 nan 0.000 0.501 175 L N 1.894 122.943 121.223 -0.291 0.000 2.422 175 L HA 0.895 5.235 4.340 -0.000 0.000 0.264 175 L C -1.255 175.386 176.870 -0.383 0.000 0.984 175 L CA -0.463 54.266 54.840 -0.185 0.000 0.819 175 L CB 1.624 43.670 42.059 -0.023 0.000 1.330 175 L HN 0.792 nan 8.230 nan 0.000 0.410 176 A N 5.055 127.714 122.820 -0.269 0.000 2.449 176 A HA 0.846 5.166 4.320 -0.000 0.000 0.302 176 A C -1.412 176.153 177.584 -0.032 0.000 1.048 176 A CA -0.497 51.405 52.037 -0.225 0.000 0.708 176 A CB 1.506 20.352 19.000 -0.256 0.000 1.274 176 A HN 0.621 nan 8.150 nan 0.000 0.410 177 I N 1.326 121.911 120.570 0.026 0.000 2.509 177 I HA 0.472 4.642 4.170 -0.000 0.000 0.293 177 I C -1.153 175.037 176.117 0.122 0.000 1.020 177 I CA -0.404 60.958 61.300 0.104 0.000 1.088 177 I CB 2.173 40.229 38.000 0.094 0.000 1.267 177 I HN 0.478 nan 8.210 nan 0.000 0.430 178 I N 4.959 125.615 120.570 0.143 0.000 2.466 178 I HA 0.265 4.435 4.170 -0.000 0.000 0.279 178 I C -0.649 175.522 176.117 0.091 0.000 1.033 178 I CA -0.146 61.213 61.300 0.099 0.000 1.123 178 I CB 1.072 39.114 38.000 0.071 0.000 1.237 178 I HN 0.495 nan 8.210 nan 0.000 0.460 179 D N 5.562 126.029 120.400 0.112 0.000 2.192 179 D HA 0.170 4.810 4.640 -0.000 0.000 0.246 179 D C 0.893 177.220 176.300 0.045 0.000 1.042 179 D CA -0.488 53.577 54.000 0.109 0.000 0.847 179 D CB 1.798 42.711 40.800 0.188 0.000 1.186 179 D HN 0.600 nan 8.370 nan 0.000 0.461 180 K N 2.016 122.422 120.400 0.010 0.000 2.515 180 K HA -0.022 4.298 4.320 -0.000 0.000 0.196 180 K C 0.195 176.806 176.600 0.017 0.000 1.038 180 K CA 0.477 56.765 56.287 0.002 0.000 0.967 180 K CB 0.183 32.672 32.500 -0.018 0.000 0.780 180 K HN 0.187 nan 8.250 nan 0.000 0.483 184 L N 1.572 122.834 121.223 0.064 0.000 2.264 184 L HA 0.693 5.033 4.340 -0.000 0.000 0.289 184 L C -0.587 176.343 176.870 0.101 0.000 1.044 184 L CA -0.359 54.535 54.840 0.089 0.000 0.807 184 L CB 1.427 43.543 42.059 0.096 0.000 1.192 184 L HN 0.496 nan 8.230 nan 0.000 0.425 185 T N 5.125 119.741 114.554 0.104 0.000 2.791 185 T HA 0.347 4.697 4.350 -0.000 0.000 0.288 185 T C -0.872 173.903 174.700 0.125 0.000 0.999 185 T CA -0.126 62.033 62.100 0.099 0.000 0.952 185 T CB 0.781 69.682 68.868 0.056 0.000 0.938 185 T HN 0.330 nan 8.240 nan 0.000 0.444 186 F N 4.131 124.088 119.950 0.011 0.000 2.375 186 F HA 0.446 4.973 4.527 -0.000 0.000 0.361 186 F C -0.012 175.781 175.800 -0.011 0.000 1.117 186 F CA -1.084 56.920 58.000 0.008 0.000 1.037 186 F CB 0.762 39.767 39.000 0.008 0.000 1.192 186 F HN 0.303 nan 8.300 nan 0.000 0.452 187 K N 6.415 126.740 120.400 -0.125 0.000 2.234 187 K HA 0.381 4.701 4.320 -0.000 0.000 0.277 187 K C -0.548 175.993 176.600 -0.099 0.000 1.038 187 K CA -0.713 55.531 56.287 -0.072 0.000 0.888 187 K CB 1.737 34.154 32.500 -0.137 0.000 1.091 187 K HN 0.547 nan 8.250 nan 0.000 0.467 188 K N 1.500 121.927 120.400 0.045 0.000 2.185 188 K HA 0.232 4.552 4.320 -0.000 0.000 0.240 188 K C -0.209 176.348 176.600 -0.073 0.000 0.983 188 K CA -0.795 55.518 56.287 0.043 0.000 0.873 188 K CB 1.079 33.674 32.500 0.158 0.000 1.118 188 K HN 0.561 nan 8.250 nan 0.000 0.441 189 N N -0.030 118.616 118.700 -0.090 0.000 2.747 189 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 189 N C -1.028 174.354 175.510 -0.214 0.000 1.107 189 N CA 0.148 53.128 53.050 -0.116 0.000 0.707 189 N CB -1.172 37.279 38.487 -0.059 0.000 1.054 189 N HN 0.207 nan 8.380 nan 0.000 0.555 190 L N 0.444 121.410 121.223 -0.430 0.000 2.476 190 L HA 0.359 4.699 4.340 -0.000 0.000 0.255 190 L C 0.795 177.409 176.870 -0.426 0.000 1.218 190 L CA 0.690 55.171 54.840 -0.599 0.000 0.819 190 L CB 0.394 41.696 42.059 -1.261 0.000 1.119 190 L HN 0.203 nan 8.230 nan 0.000 0.485 191 Q N -0.496 119.193 119.800 -0.185 0.000 2.377 191 Q HA 0.437 4.777 4.340 -0.000 0.000 0.279 191 Q C -1.515 174.593 176.000 0.180 0.000 1.049 191 Q CA -0.889 54.937 55.803 0.038 0.000 0.825 191 Q CB 2.750 31.477 28.738 -0.018 0.000 1.401 191 Q HN 0.267 nan 8.270 nan 0.000 0.404 192 V N 2.910 122.900 119.914 0.127 0.000 2.521 192 V HA 0.122 4.242 4.120 -0.000 0.000 0.286 192 V C 0.134 176.261 176.094 0.055 0.000 1.034 192 V CA 0.453 62.788 62.300 0.060 0.000 1.045 192 V CB 0.644 32.409 31.823 -0.097 0.000 0.974 192 V HN 0.614 nan 8.190 nan 0.000 0.480 193 E N 3.214 123.456 120.200 0.071 0.000 2.423 193 E HA 0.433 4.783 4.350 -0.000 0.000 0.269 193 E C -0.219 176.436 176.600 0.092 0.000 0.948 193 E CA -0.970 55.479 56.400 0.081 0.000 0.802 193 E CB 1.231 30.970 29.700 0.064 0.000 1.339 193 E HN 0.637 nan 8.360 nan 0.000 0.445 194 N N 0.272 119.038 118.700 0.110 0.000 2.756 194 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 194 N C -0.482 175.128 175.510 0.166 0.000 1.062 194 N CA 0.757 53.878 53.050 0.120 0.000 0.696 194 N CB -1.311 37.227 38.487 0.086 0.000 0.946 194 N HN 0.455 nan 8.380 nan 0.000 0.548 195 M N 0.418 120.164 119.600 0.243 0.000 2.274 195 M HA 0.195 4.675 4.480 -0.000 0.000 0.344 195 M C 0.740 177.243 176.300 0.339 0.000 1.161 195 M CA 0.171 55.690 55.300 0.364 0.000 1.126 195 M CB 1.174 34.120 32.600 0.576 0.000 1.522 195 M HN -0.140 nan 8.290 nan 0.000 0.461 196 K N 1.775 122.316 120.400 0.235 0.000 2.316 196 K HA 0.211 4.531 4.320 -0.000 0.000 0.267 196 K C -0.800 175.787 176.600 -0.021 0.000 1.025 196 K CA 0.016 56.401 56.287 0.163 0.000 0.896 196 K CB 1.132 33.715 32.500 0.139 0.000 1.124 196 K HN 0.721 nan 8.250 nan 0.000 0.451 197 W N 0.524 121.887 121.300 0.105 0.000 2.413 197 W HA 0.044 4.704 4.660 -0.000 0.000 0.288 197 W C 1.307 177.630 176.519 -0.327 0.000 0.958 197 W CA -0.267 56.960 57.345 -0.197 0.000 1.333 197 W CB 0.475 29.877 29.460 -0.096 0.000 1.002 197 W HN 0.679 nan 8.180 nan 0.000 0.562 198 D N 1.236 121.711 120.400 0.125 0.000 2.133 198 D HA -0.276 4.364 4.640 -0.000 0.000 0.195 198 D C 1.964 178.278 176.300 0.023 0.000 0.997 198 D CA 2.253 56.304 54.000 0.085 0.000 0.840 198 D CB -0.220 40.664 40.800 0.140 0.000 0.947 198 D HN 0.155 nan 8.370 nan 0.000 0.452 199 F N -0.259 119.718 119.950 0.045 0.000 2.373 199 F HA 0.058 4.585 4.527 -0.000 0.000 0.300 199 F C 2.020 177.839 175.800 0.033 0.000 1.080 199 F CA 0.611 58.622 58.000 0.018 0.000 1.417 199 F CB -1.159 37.828 39.000 -0.023 0.000 1.070 199 F HN -0.007 nan 8.300 nan 0.000 0.546 200 A N 2.203 124.668 122.820 -0.592 0.000 1.978 200 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 200 A C 2.427 179.951 177.584 -0.100 0.000 1.170 200 A CA 1.987 53.817 52.037 -0.345 0.000 0.636 200 A CB -0.845 17.998 19.000 -0.262 0.000 0.810 200 A HN 0.669 nan 8.150 nan 0.000 0.448 201 K N -0.703 119.661 120.400 -0.059 0.000 2.209 201 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 201 K C 0.380 176.985 176.600 0.008 0.000 1.048 201 K CA 1.604 57.882 56.287 -0.014 0.000 0.940 201 K CB -0.290 32.210 32.500 0.001 0.000 0.729 201 K HN 0.271 nan 8.250 nan 0.000 0.451 202 D N 0.820 121.239 120.400 0.030 0.000 2.355 202 D HA 0.102 4.742 4.640 -0.000 0.000 0.218 202 D C 0.346 176.671 176.300 0.042 0.000 1.004 202 D CA 0.450 54.476 54.000 0.044 0.000 0.880 202 D CB 0.165 41.008 40.800 0.071 0.000 0.911 202 D HN 0.283 nan 8.370 nan 0.000 0.528 203 I N 2.560 123.153 120.570 0.038 0.000 2.312 203 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 203 I C 0.187 176.316 176.117 0.020 0.000 1.008 203 I CA -0.549 60.775 61.300 0.040 0.000 1.226 203 I CB 0.761 38.798 38.000 0.061 0.000 1.371 203 I HN -0.268 nan 8.210 nan 0.000 0.468 204 K N 5.165 125.570 120.400 0.009 0.000 2.477 204 K HA 0.799 5.119 4.320 -0.000 0.000 0.255 204 K C -0.049 176.531 176.600 -0.033 0.000 0.952 204 K CA -0.440 55.842 56.287 -0.009 0.000 0.826 204 K CB 1.674 34.162 32.500 -0.020 0.000 1.331 204 K HN 0.696 nan 8.250 nan 0.000 0.437 205 G N 1.439 110.204 108.800 -0.058 0.000 2.692 205 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 205 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 205 G C -0.337 174.522 174.900 -0.068 0.000 1.340 205 G CA 0.563 45.559 45.100 -0.174 0.000 0.896 205 G HN 1.134 nan 8.290 nan 0.000 0.570 206 Y N -1.979 118.327 120.300 0.009 0.000 2.768 206 Y HA 0.623 5.173 4.550 -0.000 0.000 0.249 206 Y C 1.188 177.093 175.900 0.009 0.000 1.146 206 Y CA 0.169 58.275 58.100 0.010 0.000 1.171 206 Y CB -0.110 38.355 38.460 0.009 0.000 1.249 206 Y HN 1.737 nan 8.280 nan 0.000 0.567 207 G N 0.700 109.482 108.800 -0.030 0.000 3.358 207 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.106 207 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.106 207 G C 0.909 175.776 174.900 -0.055 0.000 1.614 207 G CA 0.254 45.359 45.100 0.009 0.000 1.046 207 G HN 0.320 nan 8.290 nan 0.000 0.320 208 T N -0.481 114.013 114.554 -0.101 0.000 3.057 208 T HA 0.284 4.634 4.350 -0.000 0.000 0.254 208 T C 1.090 175.724 174.700 -0.110 0.000 1.094 208 T CA 1.034 63.084 62.100 -0.083 0.000 1.088 208 T CB 0.291 69.125 68.868 -0.057 0.000 0.934 208 T HN 0.468 nan 8.240 nan 0.000 0.497 209 Q N 1.324 121.013 119.800 -0.186 0.000 2.315 209 Q HA 0.103 4.443 4.340 -0.000 0.000 0.289 209 Q C 0.616 176.557 176.000 -0.098 0.000 1.044 209 Q CA 0.330 56.038 55.803 -0.160 0.000 0.920 209 Q CB 0.605 29.205 28.738 -0.230 0.000 1.214 209 Q HN 0.366 nan 8.270 nan 0.000 0.392 210 K N 3.667 124.026 120.400 -0.068 0.000 2.335 210 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 210 K C 0.694 177.273 176.600 -0.035 0.000 1.058 210 K CA 0.261 56.521 56.287 -0.044 0.000 0.988 210 K CB 0.329 32.810 32.500 -0.033 0.000 0.880 210 K HN 0.651 nan 8.250 nan 0.000 0.513 211 I N 0.000 120.547 120.570 -0.039 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 211 I CB 0.000 37.986 38.000 -0.023 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494