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 3dy4_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 0.000 174.760 174.700 0.100 0.000 1.109 -8 T CA 0.000 62.173 62.100 0.122 0.000 1.349 -8 T CB 0.000 68.924 68.868 0.093 0.000 0.612 -7 Q N 1.440 121.325 119.800 0.141 0.000 2.975 -7 Q HA 0.778 5.118 4.340 -0.000 0.000 0.352 -7 Q C -1.847 173.966 176.000 -0.311 0.000 0.817 -7 Q CA -1.299 54.489 55.803 -0.025 0.000 0.830 -7 Q CB 1.762 30.513 28.738 0.022 0.000 1.346 -7 Q HN 0.650 nan 8.270 nan 0.000 0.505 -6 Q N -0.579 118.930 119.800 -0.486 0.000 2.295 -6 Q HA 0.550 4.890 4.340 -0.000 0.000 0.268 -6 Q C -2.876 172.720 176.000 -0.674 0.000 1.010 -6 Q CA -2.008 53.305 55.803 -0.816 0.000 0.856 -6 Q CB 2.292 30.760 28.738 -0.451 0.000 1.349 -6 Q HN 0.440 nan 8.270 nan 0.000 0.412 -5 P HA 0.037 nan 4.420 nan 0.000 0.268 -5 P C -0.322 176.833 177.300 -0.242 0.000 1.208 -5 P CA -0.174 62.652 63.100 -0.457 0.000 0.777 -5 P CB 1.153 32.594 31.700 -0.431 0.000 0.875 -4 I N 0.860 121.372 120.570 -0.095 0.000 3.809 -4 I HA 0.075 4.245 4.170 -0.000 0.000 0.245 -4 I C 0.689 176.849 176.117 0.071 0.000 1.119 -4 I CA 0.409 61.684 61.300 -0.042 0.000 1.597 -4 I CB -0.533 37.495 38.000 0.047 0.000 1.605 -4 I HN 0.016 nan 8.210 nan 0.000 0.441 -3 V N 3.544 123.571 119.914 0.188 0.000 2.406 -3 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 -3 V C 0.140 176.347 176.094 0.189 0.000 1.043 -3 V CA -0.107 62.357 62.300 0.274 0.000 0.915 -3 V CB 0.750 32.779 31.823 0.342 0.000 0.988 -3 V HN 0.620 nan 8.190 nan 0.000 0.466 -2 T N 2.000 116.661 114.554 0.178 0.000 2.906 -2 T HA 0.830 5.180 4.350 -0.000 0.000 0.295 -2 T C 0.014 174.815 174.700 0.168 0.000 1.061 -2 T CA -0.322 61.874 62.100 0.161 0.000 1.000 -2 T CB 2.039 70.990 68.868 0.139 0.000 1.103 -2 T HN 0.795 nan 8.240 nan 0.000 0.486 2 S N 0.175 115.989 115.700 0.189 0.000 2.542 2 S HA 0.351 4.821 4.470 -0.000 0.000 0.287 2 S C -0.404 174.276 174.600 0.134 0.000 1.315 2 S CA -0.108 58.196 58.200 0.174 0.000 1.037 2 S CB 0.186 63.490 63.200 0.172 0.000 0.822 2 S HN 0.643 nan 8.310 nan 0.000 0.513 3 V N 4.004 123.999 119.914 0.134 0.000 2.488 3 V HA 0.429 4.549 4.120 -0.000 0.000 0.293 3 V C -0.076 176.083 176.094 0.109 0.000 1.027 3 V CA -0.622 61.748 62.300 0.117 0.000 0.862 3 V CB 1.076 32.978 31.823 0.132 0.000 1.008 3 V HN 0.790 nan 8.190 nan 0.000 0.428 4 I N 2.918 123.532 120.570 0.074 0.000 2.750 4 I HA 1.047 5.217 4.170 -0.000 0.000 0.308 4 I C -0.097 176.055 176.117 0.059 0.000 1.016 4 I CA -0.345 60.992 61.300 0.061 0.000 1.098 4 I CB 2.433 40.450 38.000 0.028 0.000 1.279 4 I HN 0.672 nan 8.210 nan 0.000 0.454 5 S N 5.118 120.853 115.700 0.058 0.000 2.595 5 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 5 S C -0.787 173.843 174.600 0.049 0.000 1.145 5 S CA -0.855 57.382 58.200 0.060 0.000 0.825 5 S CB 1.793 65.037 63.200 0.074 0.000 1.107 5 S HN 1.170 nan 8.310 nan 0.000 0.461 6 M N -0.262 119.373 119.600 0.058 0.000 2.949 6 M HA 0.671 5.151 4.480 -0.000 0.000 0.270 6 M C -2.452 173.890 176.300 0.070 0.000 1.221 6 M CA -0.911 54.420 55.300 0.050 0.000 0.818 6 M CB 1.976 34.609 32.600 0.054 0.000 1.635 6 M HN 0.820 nan 8.290 nan 0.000 0.492 7 K N 0.641 121.068 120.400 0.046 0.000 2.324 7 K HA 0.699 5.019 4.320 -0.000 0.000 0.253 7 K C -1.718 174.917 176.600 0.059 0.000 0.932 7 K CA -0.718 55.573 56.287 0.006 0.000 0.799 7 K CB 1.763 34.217 32.500 -0.076 0.000 1.154 7 K HN 0.723 nan 8.250 nan 0.000 0.425 8 Y N -1.515 118.784 120.300 -0.002 0.000 2.732 8 Y HA 0.347 4.897 4.550 -0.000 0.000 0.327 8 Y C -0.491 175.408 175.900 -0.002 0.000 1.162 8 Y CA -1.597 56.502 58.100 -0.002 0.000 1.238 8 Y CB -0.225 38.235 38.460 0.001 0.000 1.443 8 Y HN 0.696 nan 8.280 nan 0.000 0.584 9 D N 1.294 121.784 120.400 0.150 0.000 2.419 9 D HA -0.093 4.547 4.640 -0.000 0.000 0.281 9 D C 0.849 177.104 176.300 -0.076 0.000 1.398 9 D CA 0.483 54.506 54.000 0.038 0.000 1.047 9 D CB -0.549 40.313 40.800 0.104 0.000 1.115 9 D HN 0.774 nan 8.370 nan 0.000 0.540 10 N N 1.617 120.300 118.700 -0.028 0.000 1.772 10 N HA -0.303 4.437 4.740 -0.000 0.000 0.218 10 N C 0.533 176.033 175.510 -0.016 0.000 1.389 10 N CA 2.050 55.090 53.050 -0.016 0.000 0.875 10 N CB -0.918 37.563 38.487 -0.010 0.000 1.370 10 N HN 0.587 nan 8.380 nan 0.000 0.677 11 G N -1.308 106.817 108.800 -1.126 0.000 3.247 11 G HA2 0.688 4.648 3.960 -0.000 0.000 0.199 11 G HA3 0.688 4.648 3.960 -0.000 0.000 0.199 11 G C -0.784 173.602 174.900 -0.857 0.000 1.172 11 G CA -0.027 44.581 45.100 -0.820 0.000 0.844 11 G HN 0.835 nan 8.290 nan 0.000 0.619 12 V N -2.464 117.286 119.914 -0.273 0.000 3.114 12 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 12 V C -0.090 176.143 176.094 0.232 0.000 1.168 12 V CA -0.783 61.521 62.300 0.007 0.000 1.015 12 V CB 1.722 33.547 31.823 0.003 0.000 1.050 12 V HN 0.718 nan 8.190 nan 0.000 0.433 13 I N 0.981 121.680 120.570 0.215 0.000 4.398 13 I HA 0.416 4.586 4.170 -0.000 0.000 0.310 13 I C -0.411 175.765 176.117 0.098 0.000 1.232 13 I CA 0.404 61.800 61.300 0.159 0.000 1.312 13 I CB 1.186 39.267 38.000 0.134 0.000 1.347 13 I HN 0.440 nan 8.210 nan 0.000 0.454 14 I N 1.080 121.653 120.570 0.005 0.000 2.802 14 I HA 0.753 4.923 4.170 -0.000 0.000 0.298 14 I C -0.458 175.673 176.117 0.024 0.000 1.176 14 I CA -0.907 60.399 61.300 0.010 0.000 1.025 14 I CB 1.481 39.470 38.000 -0.018 0.000 1.243 14 I HN 0.127 nan 8.210 nan 0.000 0.424 15 A N 3.039 125.890 122.820 0.051 0.000 2.593 15 A HA 0.655 4.975 4.320 -0.000 0.000 0.445 15 A C -1.709 175.920 177.584 0.074 0.000 0.678 15 A CA -0.207 51.872 52.037 0.070 0.000 0.490 15 A CB -0.527 18.528 19.000 0.090 0.000 2.267 15 A HN 2.221 nan 8.150 nan 0.000 0.428 16 A N 0.971 123.861 122.820 0.118 0.000 2.555 16 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 16 A C -0.678 177.010 177.584 0.172 0.000 1.060 16 A CA 0.199 52.305 52.037 0.115 0.000 0.710 16 A CB 0.936 20.007 19.000 0.119 0.000 1.282 16 A HN 2.150 nan 8.150 nan 0.000 0.399 17 D N 2.706 123.195 120.400 0.148 0.000 2.736 17 D HA 0.284 4.924 4.640 -0.000 0.000 0.228 17 D C 1.148 177.549 176.300 0.168 0.000 1.077 17 D CA 1.119 55.236 54.000 0.195 0.000 1.096 17 D CB -1.092 39.790 40.800 0.136 0.000 1.138 17 D HN 1.605 nan 8.370 nan 0.000 0.461 18 T N -1.577 113.010 114.554 0.055 0.000 13.950 18 T HA -0.398 3.952 4.350 -0.000 0.000 0.419 18 T C 0.484 175.215 174.700 0.051 0.000 1.441 18 T CA 0.580 62.711 62.100 0.051 0.000 2.339 18 T CB -1.701 67.202 68.868 0.058 0.000 2.770 18 T HN 0.627 nan 8.240 nan 0.000 0.374 19 L N 3.742 125.050 121.223 0.141 0.000 3.127 19 L HA 0.332 4.672 4.340 -0.000 0.000 0.373 19 L C 0.948 177.921 176.870 0.173 0.000 1.223 19 L CA 1.578 56.507 54.840 0.149 0.000 0.806 19 L CB -0.439 41.699 42.059 0.133 0.000 1.070 19 L HN 1.321 nan 8.230 nan 0.000 0.630 20 G N 4.361 113.291 108.800 0.215 0.000 3.302 20 G HA2 0.512 4.472 3.960 -0.000 0.000 0.338 20 G HA3 0.512 4.472 3.960 -0.000 0.000 0.338 20 G C -0.386 174.657 174.900 0.239 0.000 1.405 20 G CA -0.166 45.099 45.100 0.275 0.000 1.090 20 G HN 0.783 nan 8.290 nan 0.000 0.482 21 S N 0.539 116.345 115.700 0.176 0.000 2.603 21 S HA 0.287 4.757 4.470 -0.000 0.000 0.268 21 S C -0.656 174.060 174.600 0.193 0.000 1.317 21 S CA -0.149 58.131 58.200 0.134 0.000 1.012 21 S CB 1.182 64.448 63.200 0.111 0.000 0.926 21 S HN 0.581 nan 8.310 nan 0.000 0.539 22 Y N 1.022 121.309 120.300 -0.023 0.000 2.584 22 Y HA 0.474 5.024 4.550 0.000 0.000 0.358 22 Y C 0.711 176.598 175.900 -0.020 0.000 1.028 22 Y CA 0.522 58.608 58.100 -0.023 0.000 1.148 22 Y CB -0.480 37.930 38.460 -0.083 0.000 1.126 22 Y HN 1.040 nan 8.280 nan 0.000 0.658 23 G N 1.423 110.178 108.800 -0.075 0.000 2.527 23 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.262 23 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.262 23 G C 0.933 175.828 174.900 -0.008 0.000 1.153 23 G CA 0.289 45.332 45.100 -0.095 0.000 0.954 23 G HN 0.993 nan 8.290 nan 0.000 0.552 24 S N -0.189 115.508 115.700 -0.004 0.000 2.575 24 S HA 0.497 4.967 4.470 -0.000 0.000 0.215 24 S C 0.914 175.530 174.600 0.028 0.000 0.966 24 S CA 1.083 59.292 58.200 0.016 0.000 0.911 24 S CB 0.408 63.613 63.200 0.009 0.000 0.780 24 S HN 1.520 nan 8.310 nan 0.000 0.514 25 L N 2.788 124.039 121.223 0.047 0.000 2.315 25 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 25 L C -0.225 176.657 176.870 0.020 0.000 1.089 25 L CA -0.360 54.505 54.840 0.042 0.000 0.833 25 L CB 0.258 42.368 42.059 0.085 0.000 1.170 25 L HN 0.253 nan 8.230 nan 0.000 0.442 26 L N 6.541 127.763 121.223 -0.002 0.000 2.437 26 L HA 0.240 4.580 4.340 -0.000 0.000 0.243 26 L C 1.658 178.480 176.870 -0.080 0.000 1.346 26 L CA -0.039 54.800 54.840 -0.003 0.000 1.233 26 L CB -0.666 41.408 42.059 0.026 0.000 1.436 26 L HN 0.793 nan 8.230 nan 0.000 0.416 27 R N 1.541 121.924 120.500 -0.195 0.000 2.080 27 R HA -0.062 4.278 4.340 -0.000 0.000 0.236 27 R C -0.105 175.819 176.300 -0.628 0.000 1.137 27 R CA 1.438 57.216 56.100 -0.537 0.000 0.943 27 R CB 0.207 29.953 30.300 -0.923 0.000 0.846 27 R HN 0.225 nan 8.270 nan 0.000 0.431 28 F N -0.736 119.236 119.950 0.037 0.000 2.482 28 F HA 0.322 4.849 4.527 0.000 0.000 0.331 28 F C 0.242 176.070 175.800 0.045 0.000 1.115 28 F CA -0.948 57.071 58.000 0.032 0.000 0.955 28 F CB 1.893 40.911 39.000 0.029 0.000 1.136 28 F HN -0.098 nan 8.300 nan 0.000 0.452 29 N N 0.508 119.339 118.700 0.219 0.000 2.184 29 N HA 0.177 4.917 4.740 -0.000 0.000 0.206 29 N C 1.049 176.630 175.510 0.119 0.000 1.151 29 N CA -0.006 53.129 53.050 0.142 0.000 0.878 29 N CB 0.810 39.355 38.487 0.096 0.000 1.014 29 N HN 0.803 nan 8.380 nan 0.000 0.512 30 G N 0.300 109.174 108.800 0.123 0.000 4.098 30 G HA2 0.242 4.202 3.960 -0.000 0.000 0.300 30 G HA3 0.242 4.202 3.960 -0.000 0.000 0.300 30 G C -0.445 174.501 174.900 0.078 0.000 1.187 30 G CA -0.130 45.020 45.100 0.083 0.000 0.964 30 G HN -0.016 nan 8.290 nan 0.000 0.559 31 V N 1.087 121.063 119.914 0.103 0.000 2.368 31 V HA 0.237 4.357 4.120 -0.000 0.000 0.266 31 V C -0.057 176.101 176.094 0.108 0.000 1.045 31 V CA -0.766 61.592 62.300 0.096 0.000 0.899 31 V CB 1.155 33.052 31.823 0.124 0.000 1.006 31 V HN 0.360 nan 8.190 nan 0.000 0.470 32 E N 4.902 125.161 120.200 0.099 0.000 2.152 32 E HA 0.264 4.614 4.350 -0.000 0.000 0.285 32 E C 0.632 177.314 176.600 0.136 0.000 1.043 32 E CA -0.029 56.453 56.400 0.136 0.000 0.839 32 E CB 0.583 30.364 29.700 0.135 0.000 1.069 32 E HN 0.495 nan 8.360 nan 0.000 0.399 33 R N 4.058 124.650 120.500 0.153 0.000 2.466 33 R HA 0.283 4.623 4.340 -0.000 0.000 0.279 33 R C -0.182 176.212 176.300 0.157 0.000 0.976 33 R CA -0.131 56.054 56.100 0.140 0.000 1.081 33 R CB 0.255 30.635 30.300 0.134 0.000 1.215 33 R HN 0.377 nan 8.270 nan 0.000 0.546 34 L N 2.281 123.632 121.223 0.214 0.000 2.294 34 L HA 0.443 4.783 4.340 -0.000 0.000 0.283 34 L C -0.640 176.403 176.870 0.288 0.000 1.015 34 L CA -0.792 54.204 54.840 0.261 0.000 0.831 34 L CB 1.631 43.858 42.059 0.280 0.000 1.217 34 L HN -0.057 nan 8.230 nan 0.000 0.420 35 I N 4.876 125.561 120.570 0.191 0.000 2.328 35 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 35 I C -2.345 173.843 176.117 0.119 0.000 1.012 35 I CA -2.637 58.735 61.300 0.120 0.000 1.195 35 I CB 1.139 39.185 38.000 0.076 0.000 1.350 35 I HN 0.216 nan 8.210 nan 0.000 0.464 36 P HA 0.256 nan 4.420 nan 0.000 0.287 36 P C -0.511 176.802 177.300 0.022 0.000 1.281 36 P CA -0.279 62.865 63.100 0.073 0.000 0.781 36 P CB 1.169 32.879 31.700 0.017 0.000 0.903 37 V N 4.130 124.061 119.914 0.029 0.000 2.326 37 V HA 0.613 4.733 4.120 -0.000 0.000 0.281 37 V C 0.980 177.069 176.094 -0.008 0.000 1.015 37 V CA 0.487 62.788 62.300 0.001 0.000 0.823 37 V CB 0.207 32.033 31.823 0.005 0.000 1.009 37 V HN 0.990 nan 8.190 nan 0.000 0.436 38 G N 5.456 114.244 108.800 -0.020 0.000 2.514 38 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.265 38 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.265 38 G C -0.132 174.764 174.900 -0.007 0.000 1.150 38 G CA 0.446 45.533 45.100 -0.021 0.000 0.959 38 G HN 1.172 nan 8.290 nan 0.000 0.556 39 D N -0.501 119.898 120.400 -0.002 0.000 3.118 39 D HA 0.249 4.889 4.640 -0.000 0.000 0.352 39 D C 0.319 176.629 176.300 0.018 0.000 1.498 39 D CA 0.450 54.460 54.000 0.017 0.000 0.759 39 D CB -1.448 39.359 40.800 0.012 0.000 1.251 39 D HN 0.999 nan 8.370 nan 0.000 0.504 40 N N -1.500 117.205 118.700 0.008 0.000 1.938 40 N HA 0.073 4.813 4.740 -0.000 0.000 0.225 40 N C -0.823 174.687 175.510 0.000 0.000 1.400 40 N CA -0.432 52.617 53.050 -0.002 0.000 0.772 40 N CB 1.074 39.540 38.487 -0.035 0.000 1.124 40 N HN -0.079 nan 8.380 nan 0.000 0.513 41 T N 0.947 115.511 114.554 0.017 0.000 2.993 41 T HA 0.427 4.777 4.350 -0.000 0.000 0.312 41 T C -1.429 173.317 174.700 0.077 0.000 1.115 41 T CA -0.424 61.695 62.100 0.032 0.000 1.027 41 T CB 2.887 71.746 68.868 -0.015 0.000 1.116 41 T HN -0.060 nan 8.240 nan 0.000 0.464 42 V N 3.168 123.150 119.914 0.113 0.000 2.569 42 V HA 0.490 4.610 4.120 -0.000 0.000 0.301 42 V C -0.568 175.614 176.094 0.146 0.000 1.044 42 V CA -0.756 61.632 62.300 0.146 0.000 0.874 42 V CB 2.068 33.996 31.823 0.176 0.000 1.002 42 V HN 0.752 nan 8.190 nan 0.000 0.424 43 V N 3.933 123.930 119.914 0.138 0.000 2.347 43 V HA 0.683 4.803 4.120 -0.000 0.000 0.280 43 V C 0.775 176.946 176.094 0.129 0.000 1.021 43 V CA -0.275 62.104 62.300 0.132 0.000 0.847 43 V CB 1.608 33.495 31.823 0.106 0.000 0.990 43 V HN 0.938 nan 8.190 nan 0.000 0.444 44 G N 5.351 114.227 108.800 0.127 0.000 2.335 44 G HA2 0.717 4.677 3.960 -0.000 0.000 0.314 44 G HA3 0.717 4.677 3.960 -0.000 0.000 0.314 44 G C -0.822 174.139 174.900 0.101 0.000 1.129 44 G CA -0.392 44.780 45.100 0.120 0.000 0.912 44 G HN 0.611 nan 8.290 nan 0.000 0.443 45 I N 1.831 122.461 120.570 0.099 0.000 2.474 45 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 45 I C 0.285 176.464 176.117 0.103 0.000 1.005 45 I CA -0.641 60.709 61.300 0.084 0.000 1.113 45 I CB 2.417 40.461 38.000 0.074 0.000 1.289 45 I HN 0.571 nan 8.210 nan 0.000 0.436 46 S N 3.419 119.180 115.700 0.102 0.000 2.599 46 S HA 1.012 5.482 4.470 -0.000 0.000 0.294 46 S C -0.158 174.527 174.600 0.141 0.000 1.094 46 S CA -0.114 58.165 58.200 0.132 0.000 0.931 46 S CB 2.244 65.534 63.200 0.150 0.000 1.093 46 S HN 1.310 nan 8.310 nan 0.000 0.488 47 G N 1.120 110.026 108.800 0.176 0.000 2.378 47 G HA2 0.000 3.960 3.960 -0.000 0.000 0.198 47 G HA3 0.000 3.960 3.960 -0.000 0.000 0.198 47 G C -1.038 173.989 174.900 0.212 0.000 1.223 47 G CA -0.226 45.010 45.100 0.226 0.000 1.088 47 G HN 1.084 nan 8.290 nan 0.000 0.530 48 D N 0.647 121.196 120.400 0.248 0.000 2.434 48 D HA 0.323 4.963 4.640 -0.000 0.000 0.252 48 D C 1.957 178.348 176.300 0.151 0.000 1.185 48 D CA -0.253 53.855 54.000 0.178 0.000 0.886 48 D CB 0.284 41.194 40.800 0.183 0.000 1.148 48 D HN 0.345 nan 8.370 nan 0.000 0.483 49 I N 2.827 123.479 120.570 0.137 0.000 2.252 49 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 49 I C 2.401 178.577 176.117 0.098 0.000 1.102 49 I CA 1.039 62.410 61.300 0.120 0.000 1.385 49 I CB -1.457 36.619 38.000 0.127 0.000 1.064 49 I HN 0.576 nan 8.210 nan 0.000 0.414 50 S N 0.700 116.455 115.700 0.093 0.000 2.370 50 S HA -0.215 4.255 4.470 -0.000 0.000 0.226 50 S C 1.658 176.318 174.600 0.101 0.000 1.033 50 S CA 1.518 59.764 58.200 0.077 0.000 1.011 50 S CB -0.430 62.806 63.200 0.061 0.000 0.852 50 S HN 0.345 nan 8.310 nan 0.000 0.457 51 D N 1.086 121.555 120.400 0.114 0.000 2.144 51 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 51 D C 1.890 178.287 176.300 0.162 0.000 0.978 51 D CA 1.209 55.296 54.000 0.144 0.000 0.833 51 D CB -0.416 40.472 40.800 0.147 0.000 0.961 51 D HN 0.495 nan 8.370 nan 0.000 0.470 52 M N 0.368 120.044 119.600 0.126 0.000 2.067 52 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 52 M C 1.940 178.293 176.300 0.088 0.000 1.069 52 M CA 1.552 56.913 55.300 0.101 0.000 1.117 52 M CB -0.041 32.617 32.600 0.096 0.000 1.334 52 M HN -0.082 nan 8.290 nan 0.000 0.407 53 Q N -1.123 118.729 119.800 0.087 0.000 2.152 53 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 53 Q C 1.946 177.995 176.000 0.081 0.000 0.985 53 Q CA 2.169 58.012 55.803 0.066 0.000 0.863 53 Q CB -0.526 28.243 28.738 0.053 0.000 0.904 53 Q HN 0.709 nan 8.270 nan 0.000 0.422 54 H N 0.562 119.649 119.070 0.028 0.000 2.357 54 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 54 H C 1.713 177.060 175.328 0.032 0.000 1.082 54 H CA 1.603 57.668 56.048 0.027 0.000 1.342 54 H CB -0.097 29.682 29.762 0.028 0.000 1.389 54 H HN 0.156 nan 8.280 nan 0.000 0.511 55 I N 0.186 120.718 120.570 -0.062 0.000 2.493 55 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 55 I C 2.446 178.523 176.117 -0.066 0.000 1.160 55 I CA 1.264 62.504 61.300 -0.099 0.000 1.445 55 I CB -0.263 37.736 38.000 -0.002 0.000 1.086 55 I HN 0.457 nan 8.210 nan 0.000 0.433 56 E N 1.231 121.411 120.200 -0.033 0.000 2.047 56 E HA -0.241 4.109 4.350 -0.000 0.000 0.191 56 E C 2.377 178.952 176.600 -0.042 0.000 0.987 56 E CA 0.856 57.246 56.400 -0.017 0.000 0.799 56 E CB 0.049 29.750 29.700 0.002 0.000 0.752 56 E HN 0.285 nan 8.360 nan 0.000 0.449 57 R N 0.368 120.829 120.500 -0.065 0.000 2.120 57 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 57 R C 2.414 178.661 176.300 -0.087 0.000 1.123 57 R CA 0.866 56.926 56.100 -0.066 0.000 0.975 57 R CB -0.128 30.140 30.300 -0.054 0.000 0.866 57 R HN 0.234 nan 8.270 nan 0.000 0.446 58 L N 0.427 121.568 121.223 -0.137 0.000 2.046 58 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 58 L C 2.330 179.194 176.870 -0.010 0.000 1.077 58 L CA 1.153 55.950 54.840 -0.072 0.000 0.747 58 L CB -0.305 41.710 42.059 -0.074 0.000 0.896 58 L HN 0.286 nan 8.230 nan 0.000 0.432 59 L N -0.529 120.690 121.223 -0.007 0.000 2.056 59 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 59 L C 2.616 179.455 176.870 -0.052 0.000 1.078 59 L CA 1.313 56.148 54.840 -0.008 0.000 0.749 59 L CB -0.419 41.647 42.059 0.011 0.000 0.901 59 L HN 0.183 nan 8.230 nan 0.000 0.433 60 K N -0.130 120.239 120.400 -0.053 0.000 2.097 60 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 60 K C 1.659 178.206 176.600 -0.089 0.000 1.049 60 K CA 1.462 57.710 56.287 -0.065 0.000 0.933 60 K CB -0.198 32.270 32.500 -0.053 0.000 0.717 60 K HN 0.261 nan 8.250 nan 0.000 0.442 61 D N 1.232 121.580 120.400 -0.087 0.000 2.144 61 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 61 D C 1.827 178.031 176.300 -0.160 0.000 0.984 61 D CA 0.649 54.586 54.000 -0.105 0.000 0.834 61 D CB -0.175 40.582 40.800 -0.071 0.000 0.955 61 D HN 0.084 nan 8.370 nan 0.000 0.465 62 L N 0.506 121.622 121.223 -0.179 0.000 2.042 62 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 62 L C 2.226 178.974 176.870 -0.202 0.000 1.076 62 L CA 0.998 55.689 54.840 -0.248 0.000 0.749 62 L CB -0.100 41.783 42.059 -0.294 0.000 0.893 62 L HN -0.041 nan 8.230 nan 0.000 0.432 63 V N -0.568 119.251 119.914 -0.158 0.000 2.295 63 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 63 V C 2.535 178.510 176.094 -0.198 0.000 1.049 63 V CA 2.339 64.554 62.300 -0.142 0.000 1.024 63 V CB -0.807 30.953 31.823 -0.104 0.000 0.648 63 V HN 0.499 nan 8.190 nan 0.000 0.447 64 T N -0.617 113.799 114.554 -0.231 0.000 2.665 64 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 64 T C 1.886 176.199 174.700 -0.645 0.000 1.035 64 T CA 2.017 63.904 62.100 -0.354 0.000 1.151 64 T CB -0.233 68.458 68.868 -0.295 0.000 0.862 64 T HN 0.477 nan 8.240 nan 0.000 0.438 65 E N 1.221 121.106 120.200 -0.525 0.000 2.023 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 65 E C 2.062 178.462 176.600 -0.333 0.000 1.003 65 E CA 1.278 57.381 56.400 -0.495 0.000 0.809 65 E CB -0.430 29.130 29.700 -0.234 0.000 0.755 65 E HN 0.411 nan 8.360 nan 0.000 0.449 66 N N -0.633 117.932 118.700 -0.224 0.000 2.334 66 N HA -0.182 4.558 4.740 -0.000 0.000 0.187 66 N C 1.266 176.710 175.510 -0.109 0.000 1.016 66 N CA 1.312 54.284 53.050 -0.131 0.000 0.879 66 N CB -0.145 38.283 38.487 -0.098 0.000 0.965 66 N HN 0.241 nan 8.380 nan 0.000 0.438 67 A N -0.709 122.002 122.820 -0.182 0.000 1.930 67 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 67 A C 0.701 178.288 177.584 0.005 0.000 1.176 67 A CA 0.428 52.400 52.037 -0.109 0.000 0.632 67 A CB -0.747 18.164 19.000 -0.148 0.000 0.819 67 A HN 0.391 nan 8.150 nan 0.000 0.445 68 Y N 1.186 121.469 120.300 -0.027 0.000 2.810 68 Y HA -0.005 4.545 4.550 -0.000 0.000 0.356 68 Y C 0.935 176.821 175.900 -0.023 0.000 1.199 68 Y CA -0.642 57.443 58.100 -0.025 0.000 1.280 68 Y CB -1.930 36.513 38.460 -0.027 0.000 1.235 68 Y HN 0.262 nan 8.280 nan 0.000 0.474 69 L N -0.692 120.536 121.223 0.009 0.000 4.754 69 L HA -0.323 4.017 4.340 -0.000 0.000 0.570 69 L C 1.095 177.969 176.870 0.007 0.000 0.866 69 L CA 0.531 55.376 54.840 0.008 0.000 0.846 69 L CB -1.533 40.532 42.059 0.011 0.000 1.896 69 L HN 0.418 nan 8.230 nan 0.000 0.890 70 A N -0.230 122.592 122.820 0.003 0.000 2.594 70 A HA 0.400 4.720 4.320 -0.000 0.000 0.291 70 A C 0.958 178.539 177.584 -0.006 0.000 1.374 70 A CA 1.096 53.130 52.037 -0.004 0.000 1.025 70 A CB -0.080 18.912 19.000 -0.013 0.000 1.072 70 A HN 0.696 nan 8.150 nan 0.000 0.555 71 A N 2.409 125.262 122.820 0.055 0.000 2.249 71 A HA 0.649 4.969 4.320 -0.000 0.000 0.127 71 A C 1.257 178.881 177.584 0.066 0.000 1.452 71 A CA 0.870 52.927 52.037 0.033 0.000 2.329 71 A CB -1.108 17.892 19.000 0.000 0.000 2.363 71 A HN 2.345 nan 8.150 nan 0.000 1.122 75 E N 2.795 122.719 120.200 -0.460 0.000 2.248 75 E HA 0.318 4.668 4.350 -0.000 0.000 0.272 75 E C -1.877 174.395 176.600 -0.547 0.000 1.008 75 E CA -1.757 54.224 56.400 -0.697 0.000 0.856 75 E CB 1.867 30.751 29.700 -1.360 0.000 1.120 75 E HN 0.244 nan 8.360 nan 0.000 0.397 76 P HA -0.192 nan 4.420 nan 0.000 0.215 76 P C 1.448 178.232 177.300 -0.860 0.000 1.153 76 P CA 1.903 64.668 63.100 -0.557 0.000 0.853 76 P CB 0.170 31.552 31.700 -0.530 0.000 0.788 77 S N -1.988 113.116 115.700 -0.993 0.000 2.402 77 S HA -0.249 4.221 4.470 -0.000 0.000 0.233 77 S C 1.824 176.371 174.600 -0.089 0.000 1.030 77 S CA 1.347 59.146 58.200 -0.667 0.000 1.003 77 S CB -1.746 61.292 63.200 -0.271 0.000 0.813 77 S HN 0.056 nan 8.310 nan 0.000 0.477 78 Y N 1.890 122.111 120.300 -0.132 0.000 2.153 78 Y HA 0.193 4.743 4.550 -0.000 0.000 0.289 78 Y C 2.467 178.378 175.900 0.018 0.000 1.127 78 Y CA -0.392 57.690 58.100 -0.031 0.000 1.131 78 Y CB -1.283 37.147 38.460 -0.051 0.000 0.995 78 Y HN 0.226 nan 8.280 nan 0.000 0.505 79 I N -0.819 119.829 120.570 0.131 0.000 2.194 79 I HA -0.372 3.798 4.170 -0.000 0.000 0.246 79 I C 2.373 178.591 176.117 0.168 0.000 1.093 79 I CA 1.959 63.334 61.300 0.124 0.000 1.355 79 I CB -0.589 37.437 38.000 0.043 0.000 1.046 79 I HN 0.121 nan 8.210 nan 0.000 0.413 80 F N 1.995 121.941 119.950 -0.006 0.000 2.084 80 F HA -0.246 4.281 4.527 -0.000 0.000 0.296 80 F C 2.519 178.378 175.800 0.099 0.000 1.111 80 F CA 2.011 60.059 58.000 0.079 0.000 1.224 80 F CB -0.256 38.871 39.000 0.211 0.000 0.991 80 F HN -0.072 nan 8.300 nan 0.000 0.471 81 E N -0.445 119.936 120.200 0.302 0.000 2.130 81 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 81 E C 2.017 178.638 176.600 0.035 0.000 0.998 81 E CA 1.870 58.377 56.400 0.179 0.000 0.806 81 E CB -0.807 29.039 29.700 0.243 0.000 0.738 81 E HN 0.643 nan 8.360 nan 0.000 0.459 82 Y N 0.426 120.706 120.300 -0.033 0.000 2.109 82 Y HA -0.150 4.400 4.550 0.000 0.000 0.285 82 Y C 1.897 177.732 175.900 -0.109 0.000 1.131 82 Y CA 1.860 59.928 58.100 -0.052 0.000 1.121 82 Y CB -0.576 37.866 38.460 -0.029 0.000 0.987 82 Y HN 0.036 nan 8.280 nan 0.000 0.495 83 L N 0.054 121.085 121.223 -0.319 0.000 2.013 83 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 83 L C 2.817 179.417 176.870 -0.451 0.000 1.073 83 L CA 1.398 55.980 54.840 -0.431 0.000 0.753 83 L CB -1.193 40.698 42.059 -0.280 0.000 0.890 83 L HN 0.392 nan 8.230 nan 0.000 0.432 84 A N -0.398 122.089 122.820 -0.555 0.000 1.883 84 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 84 A C 2.365 179.803 177.584 -0.242 0.000 1.186 84 A CA 2.552 54.297 52.037 -0.486 0.000 0.624 84 A CB -1.042 17.611 19.000 -0.578 0.000 0.822 84 A HN 0.411 nan 8.150 nan 0.000 0.444 85 T N -0.298 114.132 114.554 -0.207 0.000 2.652 85 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 85 T C 1.905 176.527 174.700 -0.129 0.000 1.039 85 T CA 1.761 63.796 62.100 -0.108 0.000 1.153 85 T CB -0.577 68.245 68.868 -0.078 0.000 0.863 85 T HN 0.158 nan 8.240 nan 0.000 0.428 86 V N 1.854 121.596 119.914 -0.287 0.000 2.287 86 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 86 V C 2.645 178.648 176.094 -0.153 0.000 1.053 86 V CA 1.538 63.683 62.300 -0.257 0.000 1.027 86 V CB -0.605 30.968 31.823 -0.417 0.000 0.646 86 V HN 0.434 nan 8.190 nan 0.000 0.447 87 M N -1.111 118.389 119.600 -0.168 0.000 2.080 87 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 87 M C 2.228 178.501 176.300 -0.045 0.000 1.068 87 M CA 2.035 57.265 55.300 -0.116 0.000 1.109 87 M CB -1.329 31.178 32.600 -0.156 0.000 1.342 87 M HN 0.503 nan 8.290 nan 0.000 0.405 88 Y N 1.115 121.333 120.300 -0.137 0.000 2.242 88 Y HA -0.255 4.295 4.550 -0.000 0.000 0.291 88 Y C 2.510 178.365 175.900 -0.074 0.000 1.137 88 Y CA 1.665 59.708 58.100 -0.095 0.000 1.181 88 Y CB -0.048 38.364 38.460 -0.079 0.000 0.989 88 Y HN 0.343 nan 8.280 nan 0.000 0.527 89 Q N -0.300 119.459 119.800 -0.070 0.000 2.050 89 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 89 Q C 2.269 178.173 176.000 -0.161 0.000 0.980 89 Q CA 1.332 57.055 55.803 -0.132 0.000 0.840 89 Q CB -0.178 28.529 28.738 -0.053 0.000 0.898 89 Q HN 0.340 nan 8.270 nan 0.000 0.424 90 R N 1.195 121.625 120.500 -0.117 0.000 2.091 90 R HA -0.103 4.237 4.340 -0.000 0.000 0.238 90 R C 1.075 177.302 176.300 -0.121 0.000 1.136 90 R CA 0.979 57.022 56.100 -0.095 0.000 0.959 90 R CB -0.684 29.577 30.300 -0.064 0.000 0.856 90 R HN 0.253 nan 8.270 nan 0.000 0.437 91 R N 1.585 121.984 120.500 -0.168 0.000 2.605 91 R HA 0.064 4.404 4.340 -0.000 0.000 0.271 91 R C 0.182 176.354 176.300 -0.214 0.000 1.418 91 R CA 0.373 56.368 56.100 -0.175 0.000 1.102 91 R CB -0.084 30.110 30.300 -0.176 0.000 1.131 91 R HN -0.126 nan 8.270 nan 0.000 0.554 92 M N 2.535 122.097 119.600 -0.063 0.000 2.859 92 M HA 0.154 4.634 4.480 -0.000 0.000 0.297 92 M C -0.297 176.002 176.300 -0.002 0.000 1.268 92 M CA 0.208 55.490 55.300 -0.030 0.000 1.003 92 M CB -0.866 31.724 32.600 -0.017 0.000 1.308 92 M HN 0.797 nan 8.290 nan 0.000 0.502 93 N N 1.739 120.433 118.700 -0.011 0.000 2.751 93 N HA 0.212 4.952 4.740 -0.000 0.000 0.234 93 N C -3.024 172.492 175.510 0.011 0.000 1.403 93 N CA -0.859 52.202 53.050 0.017 0.000 0.747 93 N CB 2.170 40.657 38.487 -0.001 0.000 1.326 93 N HN -0.023 nan 8.380 nan 0.000 0.532 94 P HA 0.177 nan 4.420 nan 0.000 0.276 94 P C -0.515 176.821 177.300 0.060 0.000 1.252 94 P CA -0.418 62.676 63.100 -0.011 0.000 0.802 94 P CB 1.732 33.364 31.700 -0.112 0.000 1.035 95 L N 1.696 122.929 121.223 0.018 0.000 2.259 95 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 95 L C 0.886 177.802 176.870 0.077 0.000 1.051 95 L CA -0.561 54.322 54.840 0.072 0.000 0.824 95 L CB 0.214 42.300 42.059 0.045 0.000 1.206 95 L HN 0.468 nan 8.230 nan 0.000 0.429 96 W N 5.741 127.044 121.300 0.005 0.000 1.534 96 W HA 0.036 4.696 4.660 -0.000 0.000 0.520 96 W C -0.508 176.024 176.519 0.022 0.000 0.682 96 W CA 0.134 57.488 57.345 0.015 0.000 2.176 96 W CB -0.217 29.256 29.460 0.021 0.000 1.620 96 W HN 0.647 nan 8.180 nan 0.000 0.206 97 N N 1.183 119.890 118.700 0.011 0.000 2.525 97 N HA 0.655 5.395 4.740 -0.000 0.000 0.270 97 N C -1.359 174.104 175.510 -0.078 0.000 1.321 97 N CA -0.787 52.276 53.050 0.021 0.000 0.797 97 N CB 1.562 40.066 38.487 0.030 0.000 1.529 97 N HN 0.007 nan 8.380 nan 0.000 0.491 98 A N 0.845 123.635 122.820 -0.049 0.000 2.330 98 A HA 0.775 5.095 4.320 -0.000 0.000 0.313 98 A C -1.087 176.405 177.584 -0.153 0.000 1.124 98 A CA -0.426 51.521 52.037 -0.150 0.000 0.774 98 A CB 0.192 19.227 19.000 0.058 0.000 1.198 98 A HN 0.612 nan 8.150 nan 0.000 0.465 99 I N 2.716 123.087 120.570 -0.331 0.000 2.545 99 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 99 I C -0.802 175.251 176.117 -0.107 0.000 1.040 99 I CA -0.468 60.737 61.300 -0.159 0.000 1.068 99 I CB 2.114 40.033 38.000 -0.136 0.000 1.251 99 I HN 0.498 nan 8.210 nan 0.000 0.424 100 I N 5.858 126.467 120.570 0.066 0.000 2.436 100 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 100 I C -0.759 175.477 176.117 0.199 0.000 1.010 100 I CA -0.917 60.480 61.300 0.161 0.000 1.098 100 I CB 2.248 40.357 38.000 0.180 0.000 1.266 100 I HN 0.154 nan 8.210 nan 0.000 0.434 101 V N 5.555 125.647 119.914 0.297 0.000 2.370 101 V HA 0.692 4.812 4.120 -0.000 0.000 0.283 101 V C 0.201 176.502 176.094 0.346 0.000 1.023 101 V CA -0.365 62.151 62.300 0.359 0.000 0.857 101 V CB 1.405 33.583 31.823 0.591 0.000 0.985 101 V HN 0.831 nan 8.190 nan 0.000 0.443 102 A N 3.766 126.741 122.820 0.258 0.000 2.365 102 A HA 1.048 5.368 4.320 -0.000 0.000 0.318 102 A C 0.128 177.832 177.584 0.200 0.000 1.091 102 A CA 0.096 52.262 52.037 0.215 0.000 0.763 102 A CB 1.932 21.014 19.000 0.136 0.000 1.248 102 A HN 1.369 nan 8.150 nan 0.000 0.442 103 G N -0.956 107.960 108.800 0.194 0.000 2.321 103 G HA2 0.535 4.495 3.960 -0.000 0.000 0.296 103 G HA3 0.535 4.495 3.960 -0.000 0.000 0.296 103 G C -1.936 173.014 174.900 0.084 0.000 1.287 103 G CA -0.047 45.121 45.100 0.113 0.000 0.846 103 G HN 1.321 nan 8.290 nan 0.000 0.508 104 V N 1.557 121.486 119.914 0.025 0.000 2.443 104 V HA 0.352 4.472 4.120 -0.000 0.000 0.293 104 V C 0.719 176.793 176.094 -0.035 0.000 1.021 104 V CA -0.646 61.653 62.300 -0.001 0.000 0.848 104 V CB 1.349 33.162 31.823 -0.017 0.000 0.998 104 V HN 0.741 nan 8.190 nan 0.000 0.424 105 Q N 3.610 123.392 119.800 -0.030 0.000 1.941 105 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 105 Q C 2.218 178.178 176.000 -0.065 0.000 0.982 105 Q CA 2.000 57.757 55.803 -0.077 0.000 0.839 105 Q CB -0.510 28.201 28.738 -0.045 0.000 0.904 105 Q HN 0.963 nan 8.270 nan 0.000 0.427 106 G N 1.466 110.253 108.800 -0.021 0.000 2.448 106 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 106 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 106 G C 0.171 175.053 174.900 -0.030 0.000 1.127 106 G CA 0.321 45.407 45.100 -0.024 0.000 0.766 106 G HN 0.247 nan 8.290 nan 0.000 0.552 107 D N 0.567 120.954 120.400 -0.021 0.000 2.478 107 D HA 0.222 4.862 4.640 -0.000 0.000 0.234 107 D C 0.494 176.785 176.300 -0.015 0.000 1.154 107 D CA 0.509 54.498 54.000 -0.019 0.000 0.874 107 D CB 0.535 41.335 40.800 0.000 0.000 1.198 107 D HN 0.218 nan 8.370 nan 0.000 0.455 108 Q N 0.588 120.367 119.800 -0.036 0.000 2.261 108 Q HA 0.466 4.806 4.340 -0.000 0.000 0.252 108 Q C -0.766 175.244 176.000 0.017 0.000 0.915 108 Q CA -0.389 55.392 55.803 -0.038 0.000 0.915 108 Q CB 1.122 29.794 28.738 -0.110 0.000 1.204 108 Q HN 0.389 nan 8.270 nan 0.000 0.421 109 F N 3.048 122.943 119.950 -0.091 0.000 2.482 109 F HA 0.665 5.192 4.527 0.000 0.000 0.331 109 F C -1.582 174.167 175.800 -0.085 0.000 1.115 109 F CA -1.198 56.745 58.000 -0.096 0.000 0.955 109 F CB 0.977 39.920 39.000 -0.094 0.000 1.136 109 F HN 0.452 nan 8.300 nan 0.000 0.452 110 L N 7.034 127.769 121.223 -0.812 0.000 2.676 110 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 110 L C -1.458 174.997 176.870 -0.692 0.000 0.965 110 L CA -0.161 54.383 54.840 -0.494 0.000 0.920 110 L CB 1.347 43.278 42.059 -0.214 0.000 1.260 110 L HN 0.788 nan 8.230 nan 0.000 0.422 111 R N 2.773 122.894 120.500 -0.631 0.000 2.740 111 R HA 0.543 4.883 4.340 -0.000 0.000 0.273 111 R C -2.020 174.249 176.300 -0.052 0.000 0.998 111 R CA -0.721 55.035 56.100 -0.573 0.000 0.900 111 R CB 2.112 31.606 30.300 -1.343 0.000 1.223 111 R HN 0.598 nan 8.270 nan 0.000 0.466 112 Y N 2.327 122.548 120.300 -0.131 0.000 2.509 112 Y HA 0.723 5.273 4.550 -0.000 0.000 0.341 112 Y C -1.602 174.294 175.900 -0.007 0.000 1.038 112 Y CA -0.719 57.343 58.100 -0.064 0.000 1.089 112 Y CB 1.998 40.262 38.460 -0.326 0.000 1.241 112 Y HN 0.340 nan 8.280 nan 0.000 0.468 113 V N 5.567 125.129 119.914 -0.587 0.000 2.969 113 V HA 0.511 4.631 4.120 -0.000 0.000 0.304 113 V C -1.867 173.760 176.094 -0.778 0.000 1.192 113 V CA -0.439 61.562 62.300 -0.500 0.000 0.962 113 V CB 1.987 33.595 31.823 -0.359 0.000 1.045 113 V HN 1.064 nan 8.190 nan 0.000 0.428 114 N N 4.064 122.485 118.700 -0.465 0.000 2.701 114 N HA 0.418 5.158 4.740 -0.000 0.000 0.290 114 N C 0.871 176.259 175.510 -0.204 0.000 1.338 114 N CA -0.370 52.480 53.050 -0.333 0.000 0.799 114 N CB 0.937 39.338 38.487 -0.144 0.000 1.491 114 N HN 0.783 nan 8.380 nan 0.000 0.540 115 L N -2.147 118.942 121.223 -0.222 0.000 2.357 115 L HA -0.007 4.333 4.340 -0.000 0.000 0.220 115 L C 0.618 177.366 176.870 -0.202 0.000 1.123 115 L CA 1.473 56.158 54.840 -0.257 0.000 0.782 115 L CB -0.490 41.277 42.059 -0.486 0.000 0.910 115 L HN 0.481 nan 8.230 nan 0.000 0.442 116 L N 0.269 121.412 121.223 -0.133 0.000 2.529 116 L HA 0.278 4.618 4.340 -0.000 0.000 0.223 116 L C 1.649 178.557 176.870 0.063 0.000 1.113 116 L CA 0.597 55.405 54.840 -0.053 0.000 0.861 116 L CB -0.167 41.882 42.059 -0.017 0.000 1.012 116 L HN 0.633 nan 8.230 nan 0.000 0.461 117 G N 0.153 108.974 108.800 0.036 0.000 2.157 117 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.239 117 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.239 117 G C 0.239 175.167 174.900 0.046 0.000 0.982 117 G CA -0.014 45.148 45.100 0.103 0.000 0.650 117 G HN 0.068 nan 8.290 nan 0.000 0.527 118 V N 1.747 121.696 119.914 0.058 0.000 2.715 118 V HA 0.632 4.752 4.120 -0.000 0.000 0.299 118 V C 0.953 177.091 176.094 0.072 0.000 1.054 118 V CA 0.899 63.259 62.300 0.099 0.000 1.077 118 V CB 1.286 33.221 31.823 0.187 0.000 0.972 118 V HN 1.035 nan 8.190 nan 0.000 0.484 119 T N 2.011 116.620 114.554 0.091 0.000 2.900 119 T HA 0.837 5.187 4.350 -0.000 0.000 0.303 119 T C -1.155 173.592 174.700 0.078 0.000 1.142 119 T CA -0.677 61.460 62.100 0.062 0.000 1.007 119 T CB 2.136 71.161 68.868 0.263 0.000 1.156 119 T HN 0.958 nan 8.240 nan 0.000 0.490 120 Y N -1.939 118.459 120.300 0.163 0.000 2.732 120 Y HA 0.784 5.334 4.550 -0.000 0.000 0.342 120 Y C -1.087 174.774 175.900 -0.065 0.000 1.203 120 Y CA -1.320 56.787 58.100 0.011 0.000 1.092 120 Y CB 0.589 39.030 38.460 -0.033 0.000 1.345 120 Y HN 0.775 nan 8.280 nan 0.000 0.458 121 S N 0.679 116.453 115.700 0.123 0.000 2.599 121 S HA 0.881 5.351 4.470 -0.000 0.000 0.294 121 S C -1.197 173.397 174.600 -0.010 0.000 1.094 121 S CA -0.525 57.659 58.200 -0.026 0.000 0.931 121 S CB 1.928 65.019 63.200 -0.181 0.000 1.093 121 S HN 0.928 nan 8.310 nan 0.000 0.488 122 S N 0.458 116.131 115.700 -0.045 0.000 2.578 122 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 122 S C -2.595 171.970 174.600 -0.059 0.000 1.145 122 S CA -0.962 57.206 58.200 -0.054 0.000 0.835 122 S CB 0.927 64.094 63.200 -0.055 0.000 1.104 122 S HN 0.305 nan 8.310 nan 0.000 0.458 123 P HA 0.006 nan 4.420 nan 0.000 0.218 123 P C 0.292 177.577 177.300 -0.026 0.000 1.146 123 P CA 1.441 64.516 63.100 -0.043 0.000 0.813 123 P CB -0.040 31.640 31.700 -0.033 0.000 0.778 124 T N -3.314 111.225 114.554 -0.024 0.000 2.900 124 T HA 0.690 5.040 4.350 -0.000 0.000 0.295 124 T C -1.014 173.684 174.700 -0.003 0.000 1.044 124 T CA -0.865 61.230 62.100 -0.008 0.000 0.995 124 T CB 1.405 70.268 68.868 -0.008 0.000 1.072 124 T HN -0.216 nan 8.240 nan 0.000 0.473 125 L N 1.380 122.617 121.223 0.024 0.000 2.482 125 L HA 0.832 5.172 4.340 -0.000 0.000 0.263 125 L C -0.645 176.269 176.870 0.074 0.000 0.957 125 L CA -1.150 53.722 54.840 0.055 0.000 0.836 125 L CB 2.148 44.268 42.059 0.101 0.000 1.324 125 L HN 1.115 nan 8.230 nan 0.000 0.406 126 A N 0.983 123.843 122.820 0.065 0.000 2.549 126 A HA 0.851 5.171 4.320 -0.000 0.000 0.297 126 A C -0.522 177.135 177.584 0.121 0.000 1.061 126 A CA -0.505 51.586 52.037 0.090 0.000 0.690 126 A CB 2.063 21.094 19.000 0.051 0.000 1.287 126 A HN 0.622 nan 8.150 nan 0.000 0.402 127 T N -0.541 114.125 114.554 0.187 0.000 2.929 127 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 127 T C 1.005 175.818 174.700 0.189 0.000 1.014 127 T CA 0.554 62.800 62.100 0.243 0.000 1.051 127 T CB 1.158 70.195 68.868 0.282 0.000 1.028 127 T HN 2.643 nan 8.240 nan 0.000 0.485 128 G N 1.772 110.680 108.800 0.179 0.000 2.634 128 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.309 128 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.309 128 G C 0.486 175.508 174.900 0.203 0.000 1.265 128 G CA 0.719 45.929 45.100 0.185 0.000 0.998 128 G HN 0.765 nan 8.290 nan 0.000 0.551 129 F N 2.505 122.580 119.950 0.208 0.000 2.192 129 F HA -0.035 4.492 4.527 -0.000 0.000 0.301 129 F C 2.951 178.854 175.800 0.171 0.000 1.079 129 F CA 2.658 60.792 58.000 0.224 0.000 1.303 129 F CB -0.638 38.444 39.000 0.136 0.000 1.024 129 F HN 0.532 nan 8.300 nan 0.000 0.494 130 G N -0.856 108.119 108.800 0.291 0.000 2.442 130 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 130 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 130 G C 1.888 176.836 174.900 0.081 0.000 1.141 130 G CA 0.761 45.961 45.100 0.167 0.000 0.763 130 G HN 0.491 nan 8.290 nan 0.000 0.554 131 A N 0.467 123.287 122.820 -0.000 0.000 1.972 131 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 131 A C 2.092 179.538 177.584 -0.229 0.000 1.169 131 A CA 2.016 53.952 52.037 -0.168 0.000 0.635 131 A CB -0.551 18.263 19.000 -0.309 0.000 0.810 131 A HN 0.539 nan 8.150 nan 0.000 0.446 132 H N -1.616 117.454 119.070 0.000 0.000 2.384 132 H HA 0.200 4.756 4.556 0.000 0.000 0.300 132 H C 2.068 177.420 175.328 0.039 0.000 1.057 132 H CA 1.694 57.738 56.048 -0.007 0.000 1.370 132 H CB -0.052 29.675 29.762 -0.057 0.000 1.417 132 H HN 0.405 nan 8.280 nan 0.000 0.527 133 M N -0.730 118.998 119.600 0.213 0.000 2.691 133 M HA 0.220 4.700 4.480 -0.000 0.000 0.261 133 M C 2.442 178.797 176.300 0.091 0.000 1.227 133 M CA 0.716 56.110 55.300 0.156 0.000 1.197 133 M CB 0.326 33.046 32.600 0.200 0.000 1.294 133 M HN 0.293 nan 8.290 nan 0.000 0.508 134 A N 1.238 124.108 122.820 0.084 0.000 1.873 134 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 134 A C 1.875 179.472 177.584 0.020 0.000 1.186 134 A CA 1.693 53.755 52.037 0.043 0.000 0.616 134 A CB -0.822 18.203 19.000 0.041 0.000 0.823 134 A HN 0.423 nan 8.150 nan 0.000 0.442 135 N N 0.171 118.876 118.700 0.007 0.000 2.061 135 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 135 N C -0.686 174.816 175.510 -0.013 0.000 1.030 135 N CA 1.989 55.029 53.050 -0.016 0.000 0.856 135 N CB -1.657 36.800 38.487 -0.052 0.000 1.023 135 N HN 0.290 nan 8.380 nan 0.000 0.424 136 P HA -0.097 nan 4.420 nan 0.000 0.216 136 P C 1.610 178.910 177.300 0.000 0.000 1.150 136 P CA 0.944 64.042 63.100 -0.002 0.000 0.843 136 P CB 0.024 31.731 31.700 0.012 0.000 0.787 137 L N -1.666 119.561 121.223 0.007 0.000 2.022 137 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 137 L C 2.479 179.350 176.870 0.001 0.000 1.076 137 L CA 1.205 56.048 54.840 0.005 0.000 0.749 137 L CB -1.239 40.825 42.059 0.008 0.000 0.903 137 L HN -0.101 nan 8.230 nan 0.000 0.439 138 L N -0.249 120.974 121.223 0.001 0.000 2.129 138 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 138 L C 2.697 179.566 176.870 -0.002 0.000 1.087 138 L CA 1.359 56.200 54.840 0.002 0.000 0.757 138 L CB -0.626 41.436 42.059 0.005 0.000 0.896 138 L HN 0.262 nan 8.230 nan 0.000 0.434 139 R N -0.050 120.444 120.500 -0.009 0.000 2.235 139 R HA -0.104 4.236 4.340 -0.000 0.000 0.213 139 R C 2.110 178.403 176.300 -0.011 0.000 1.059 139 R CA 0.648 56.739 56.100 -0.015 0.000 0.997 139 R CB -0.073 30.212 30.300 -0.025 0.000 0.884 139 R HN 0.306 nan 8.270 nan 0.000 0.462 140 K N 0.098 120.494 120.400 -0.007 0.000 2.366 140 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 140 K C 0.507 177.105 176.600 -0.003 0.000 1.044 140 K CA 0.375 56.658 56.287 -0.006 0.000 0.973 140 K CB 0.397 32.894 32.500 -0.005 0.000 0.767 140 K HN -0.062 nan 8.250 nan 0.000 0.475 145 K N 0.846 121.262 120.400 0.027 0.000 2.365 145 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 145 K C 0.188 176.811 176.600 0.038 0.000 1.042 145 K CA 0.791 57.094 56.287 0.027 0.000 0.987 145 K CB 0.205 32.715 32.500 0.017 0.000 0.779 145 K HN 0.205 nan 8.250 nan 0.000 0.484 146 T N 2.111 116.700 114.554 0.058 0.000 2.806 146 T HA 0.142 4.492 4.350 -0.000 0.000 0.290 146 T C 0.273 175.039 174.700 0.109 0.000 0.966 146 T CA -0.593 61.550 62.100 0.073 0.000 1.060 146 T CB 1.464 70.387 68.868 0.092 0.000 0.927 146 T HN 0.215 nan 8.240 nan 0.000 0.485 147 T N -0.906 113.677 114.554 0.049 0.000 2.944 147 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 147 T C 1.631 176.235 174.700 -0.161 0.000 1.010 147 T CA -0.938 61.170 62.100 0.013 0.000 1.025 147 T CB 0.854 69.713 68.868 -0.015 0.000 1.079 147 T HN 0.187 nan 8.240 nan 0.000 0.516 148 V N 1.248 120.937 119.914 -0.376 0.000 2.380 148 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 148 V C 2.778 178.654 176.094 -0.364 0.000 1.063 148 V CA 1.833 63.684 62.300 -0.748 0.000 1.055 148 V CB -1.420 30.052 31.823 -0.585 0.000 0.657 148 V HN 0.786 nan 8.190 nan 0.000 0.455 149 Q N 0.213 119.895 119.800 -0.197 0.000 2.016 149 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 149 Q C 2.331 178.276 176.000 -0.091 0.000 0.978 149 Q CA 1.872 57.605 55.803 -0.116 0.000 0.833 149 Q CB -0.929 27.767 28.738 -0.070 0.000 0.895 149 Q HN 0.504 nan 8.270 nan 0.000 0.427 150 V N 1.020 120.890 119.914 -0.073 0.000 2.255 150 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 150 V C 2.179 178.246 176.094 -0.044 0.000 1.051 150 V CA 1.959 64.234 62.300 -0.042 0.000 1.018 150 V CB -1.314 30.497 31.823 -0.020 0.000 0.641 150 V HN 0.463 nan 8.190 nan 0.000 0.445 151 A N -0.399 122.381 122.820 -0.067 0.000 1.851 151 A HA -0.321 3.999 4.320 -0.000 0.000 0.216 151 A C 2.305 179.858 177.584 -0.052 0.000 1.195 151 A CA 2.203 54.214 52.037 -0.043 0.000 0.622 151 A CB -0.723 18.251 19.000 -0.044 0.000 0.831 151 A HN 0.624 nan 8.150 nan 0.000 0.444 152 E N -0.530 119.609 120.200 -0.103 0.000 2.209 152 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 152 E C 1.983 178.568 176.600 -0.024 0.000 0.993 152 E CA 1.384 57.748 56.400 -0.059 0.000 0.819 152 E CB -0.099 29.553 29.700 -0.080 0.000 0.745 152 E HN 0.786 nan 8.360 nan 0.000 0.477 153 E N -0.210 119.972 120.200 -0.031 0.000 2.046 153 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 153 E C 1.983 178.577 176.600 -0.010 0.000 0.982 153 E CA 0.911 57.303 56.400 -0.014 0.000 0.800 153 E CB -0.150 29.540 29.700 -0.018 0.000 0.756 153 E HN 0.313 nan 8.360 nan 0.000 0.449 154 A N 1.241 124.054 122.820 -0.012 0.000 1.873 154 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 154 A C 2.197 179.772 177.584 -0.015 0.000 1.193 154 A CA 1.692 53.724 52.037 -0.009 0.000 0.629 154 A CB -0.834 18.165 19.000 -0.002 0.000 0.826 154 A HN 0.362 nan 8.150 nan 0.000 0.447 155 I N -0.523 120.039 120.570 -0.012 0.000 2.226 155 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 155 I C 2.284 178.366 176.117 -0.058 0.000 1.100 155 I CA 1.138 62.423 61.300 -0.024 0.000 1.374 155 I CB -0.176 37.825 38.000 0.001 0.000 1.057 155 I HN 0.166 nan 8.210 nan 0.000 0.413 156 V N 1.124 121.025 119.914 -0.020 0.000 2.626 156 V HA -0.264 3.856 4.120 -0.000 0.000 0.252 156 V C 2.212 178.264 176.094 -0.070 0.000 1.067 156 V CA 1.968 64.259 62.300 -0.015 0.000 1.081 156 V CB -0.912 30.958 31.823 0.079 0.000 0.686 156 V HN 0.571 nan 8.190 nan 0.000 0.468 157 N N 0.622 119.293 118.700 -0.049 0.000 2.250 157 N HA -0.114 4.626 4.740 -0.000 0.000 0.181 157 N C 1.896 177.360 175.510 -0.077 0.000 1.017 157 N CA 1.399 54.419 53.050 -0.050 0.000 0.866 157 N CB 0.121 38.596 38.487 -0.019 0.000 0.985 157 N HN 0.425 nan 8.380 nan 0.000 0.429 158 A N 1.733 124.508 122.820 -0.075 0.000 1.877 158 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 158 A C 2.268 179.775 177.584 -0.128 0.000 1.186 158 A CA 1.204 53.199 52.037 -0.069 0.000 0.620 158 A CB -0.465 18.505 19.000 -0.049 0.000 0.822 158 A HN 0.268 nan 8.150 nan 0.000 0.443 159 M N -0.702 118.758 119.600 -0.233 0.000 2.144 159 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 159 M C 2.169 178.301 176.300 -0.280 0.000 1.067 159 M CA 1.926 57.000 55.300 -0.377 0.000 1.095 159 M CB -1.254 30.824 32.600 -0.869 0.000 1.365 159 M HN 0.614 nan 8.290 nan 0.000 0.406 160 R N 0.043 120.395 120.500 -0.247 0.000 2.066 160 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 160 R C 2.106 178.180 176.300 -0.376 0.000 1.131 160 R CA 1.369 57.296 56.100 -0.288 0.000 0.955 160 R CB -0.172 29.964 30.300 -0.275 0.000 0.851 160 R HN 0.181 nan 8.270 nan 0.000 0.432 161 V N 1.692 121.490 119.914 -0.193 0.000 2.332 161 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 161 V C 2.365 178.464 176.094 0.008 0.000 1.055 161 V CA 1.753 64.045 62.300 -0.013 0.000 1.038 161 V CB -0.406 31.451 31.823 0.056 0.000 0.651 161 V HN 0.369 nan 8.190 nan 0.000 0.450 162 L N -1.453 119.751 121.223 -0.031 0.000 2.141 162 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 162 L C 2.461 179.316 176.870 -0.025 0.000 1.094 162 L CA 1.646 56.471 54.840 -0.026 0.000 0.763 162 L CB -0.637 41.408 42.059 -0.023 0.000 0.908 162 L HN 0.405 nan 8.230 nan 0.000 0.437 163 Y N -0.640 119.564 120.300 -0.160 0.000 2.439 163 Y HA -0.225 4.325 4.550 0.000 0.000 0.292 163 Y C 2.204 178.112 175.900 0.013 0.000 1.130 163 Y CA 1.005 59.040 58.100 -0.108 0.000 1.254 163 Y CB -0.165 38.205 38.460 -0.150 0.000 1.000 163 Y HN 0.070 nan 8.280 nan 0.000 0.554 164 Y N -0.039 120.206 120.300 -0.091 0.000 2.243 164 Y HA -0.028 4.522 4.550 0.000 0.000 0.293 164 Y C 2.030 177.846 175.900 -0.140 0.000 1.124 164 Y CA 1.241 59.254 58.100 -0.145 0.000 1.159 164 Y CB -0.118 38.273 38.460 -0.115 0.000 1.008 164 Y HN -0.011 nan 8.280 nan 0.000 0.527 165 R N -0.617 119.903 120.500 0.034 0.000 2.373 165 R HA 0.124 4.464 4.340 -0.000 0.000 0.221 165 R C -0.400 175.739 176.300 -0.268 0.000 0.893 165 R CA 0.131 56.197 56.100 -0.056 0.000 1.049 165 R CB -0.213 30.097 30.300 0.018 0.000 1.119 165 R HN 0.140 nan 8.270 nan 0.000 0.535 166 D N 1.064 121.218 120.400 -0.410 0.000 2.347 166 D HA 0.260 4.900 4.640 -0.000 0.000 0.235 166 D C 0.576 176.675 176.300 -0.335 0.000 1.149 166 D CA -0.263 53.297 54.000 -0.733 0.000 0.850 166 D CB 1.525 41.879 40.800 -0.744 0.000 1.061 166 D HN 0.091 nan 8.370 nan 0.000 0.487 167 A N 4.959 127.632 122.820 -0.245 0.000 2.239 167 A HA -0.025 4.295 4.320 -0.000 0.000 0.209 167 A C 1.266 178.826 177.584 -0.040 0.000 1.171 167 A CA 0.463 52.443 52.037 -0.095 0.000 0.768 167 A CB -0.010 18.967 19.000 -0.038 0.000 0.790 167 A HN 0.411 nan 8.150 nan 0.000 0.478 168 R N 0.318 120.788 120.500 -0.049 0.000 2.662 168 R HA 0.167 4.507 4.340 -0.000 0.000 0.396 168 R C -0.240 176.091 176.300 0.051 0.000 1.096 168 R CA 0.473 56.590 56.100 0.028 0.000 1.081 168 R CB -0.165 30.178 30.300 0.072 0.000 1.382 168 R HN 0.538 nan 8.270 nan 0.000 0.580 169 S N -1.159 114.572 115.700 0.050 0.000 2.664 169 S HA 0.616 5.086 4.470 -0.000 0.000 0.304 169 S C -0.028 174.712 174.600 0.232 0.000 1.099 169 S CA -0.621 57.655 58.200 0.127 0.000 1.003 169 S CB 2.644 65.918 63.200 0.125 0.000 1.092 169 S HN 0.022 nan 8.310 nan 0.000 0.525 170 S N -0.617 115.210 115.700 0.212 0.000 2.607 170 S HA 0.455 4.925 4.470 -0.000 0.000 0.303 170 S C 0.739 175.316 174.600 -0.039 0.000 1.086 170 S CA -0.902 57.396 58.200 0.163 0.000 0.995 170 S CB 1.633 64.902 63.200 0.114 0.000 1.084 170 S HN 0.855 nan 8.310 nan 0.000 0.507 171 R N 1.869 122.201 120.500 -0.279 0.000 2.153 171 R HA 0.122 4.462 4.340 -0.000 0.000 0.218 171 R C -0.408 175.811 176.300 -0.136 0.000 1.072 171 R CA 0.796 56.514 56.100 -0.637 0.000 0.990 171 R CB -0.144 29.815 30.300 -0.568 0.000 0.889 171 R HN 0.617 nan 8.270 nan 0.000 0.452 172 N N 0.109 118.804 118.700 -0.008 0.000 2.479 172 N HA 0.267 5.007 4.740 -0.000 0.000 0.285 172 N C -0.995 174.633 175.510 0.196 0.000 1.075 172 N CA -0.370 52.713 53.050 0.056 0.000 0.967 172 N CB 1.130 39.621 38.487 0.006 0.000 1.137 172 N HN 0.110 nan 8.380 nan 0.000 0.472 173 F N -1.838 118.084 119.950 -0.047 0.000 2.869 173 F HA 0.793 5.320 4.527 0.000 0.000 0.325 173 F C -0.850 174.931 175.800 -0.031 0.000 1.184 173 F CA -1.072 56.912 58.000 -0.028 0.000 0.951 173 F CB 1.109 40.086 39.000 -0.039 0.000 1.421 173 F HN 0.165 nan 8.300 nan 0.000 0.501 174 S N 1.186 116.975 115.700 0.148 0.000 2.526 174 S HA 0.769 5.239 4.470 -0.000 0.000 0.293 174 S C -1.573 173.027 174.600 -0.000 0.000 1.092 174 S CA -0.685 57.468 58.200 -0.077 0.000 0.980 174 S CB 1.849 65.016 63.200 -0.055 0.000 1.048 174 S HN 0.816 nan 8.310 nan 0.000 0.483 175 L N 2.154 123.259 121.223 -0.197 0.000 2.431 175 L HA 0.910 5.250 4.340 -0.000 0.000 0.266 175 L C -1.242 175.441 176.870 -0.312 0.000 0.978 175 L CA -0.457 54.319 54.840 -0.108 0.000 0.822 175 L CB 1.589 43.684 42.059 0.060 0.000 1.310 175 L HN 0.807 nan 8.230 nan 0.000 0.409 176 A N 4.783 127.465 122.820 -0.230 0.000 2.393 176 A HA 0.829 5.149 4.320 -0.000 0.000 0.306 176 A C -1.456 176.118 177.584 -0.016 0.000 1.050 176 A CA -0.450 51.466 52.037 -0.201 0.000 0.724 176 A CB 1.438 20.287 19.000 -0.252 0.000 1.248 176 A HN 0.517 nan 8.150 nan 0.000 0.424 177 I N 1.749 122.340 120.570 0.035 0.000 2.493 177 I HA 0.490 4.660 4.170 -0.000 0.000 0.298 177 I C -0.371 175.825 176.117 0.132 0.000 0.998 177 I CA -0.191 61.175 61.300 0.111 0.000 1.137 177 I CB 1.834 39.894 38.000 0.100 0.000 1.310 177 I HN 0.497 nan 8.210 nan 0.000 0.445 178 I N 4.035 124.700 120.570 0.159 0.000 2.495 178 I HA 0.294 4.464 4.170 -0.000 0.000 0.277 178 I C -1.035 175.142 176.117 0.101 0.000 1.045 178 I CA -0.370 60.997 61.300 0.112 0.000 1.135 178 I CB 1.252 39.302 38.000 0.084 0.000 1.241 178 I HN 0.565 nan 8.210 nan 0.000 0.469 179 D N 4.456 124.930 120.400 0.122 0.000 2.163 179 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 179 D C 1.242 177.570 176.300 0.047 0.000 1.035 179 D CA -0.637 53.432 54.000 0.116 0.000 0.872 179 D CB 1.453 42.371 40.800 0.197 0.000 1.183 179 D HN 0.543 nan 8.370 nan 0.000 0.445 180 K N 1.753 122.159 120.400 0.010 0.000 2.574 180 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 180 K C -0.069 176.542 176.600 0.018 0.000 1.035 180 K CA 0.449 56.736 56.287 0.002 0.000 0.982 180 K CB -0.051 32.437 32.500 -0.019 0.000 0.795 180 K HN 0.217 nan 8.250 nan 0.000 0.491 184 L N 1.671 122.936 121.223 0.070 0.000 2.280 184 L HA 0.704 5.044 4.340 -0.000 0.000 0.287 184 L C -0.675 176.260 176.870 0.109 0.000 1.023 184 L CA -0.404 54.494 54.840 0.096 0.000 0.819 184 L CB 1.613 43.734 42.059 0.103 0.000 1.212 184 L HN 0.479 nan 8.230 nan 0.000 0.420 185 T N 5.152 119.772 114.554 0.110 0.000 2.772 185 T HA 0.331 4.681 4.350 -0.000 0.000 0.288 185 T C -0.823 173.956 174.700 0.132 0.000 0.994 185 T CA -0.063 62.099 62.100 0.104 0.000 0.951 185 T CB 0.616 69.519 68.868 0.059 0.000 0.933 185 T HN 0.330 nan 8.240 nan 0.000 0.447 186 F N 4.321 124.281 119.950 0.017 0.000 2.347 186 F HA 0.421 4.948 4.527 -0.000 0.000 0.366 186 F C 0.127 175.926 175.800 -0.002 0.000 1.107 186 F CA -1.070 56.939 58.000 0.015 0.000 1.058 186 F CB 0.605 39.614 39.000 0.015 0.000 1.236 186 F HN 0.296 nan 8.300 nan 0.000 0.456 187 K N 6.422 126.738 120.400 -0.140 0.000 2.253 187 K HA 0.327 4.647 4.320 -0.000 0.000 0.277 187 K C -0.443 176.078 176.600 -0.131 0.000 1.053 187 K CA -0.587 55.648 56.287 -0.088 0.000 0.892 187 K CB 1.436 33.858 32.500 -0.129 0.000 1.102 187 K HN 0.544 nan 8.250 nan 0.000 0.469 188 K N 1.589 122.005 120.400 0.026 0.000 2.123 188 K HA 0.216 4.536 4.320 -0.000 0.000 0.248 188 K C -0.110 176.441 176.600 -0.082 0.000 0.969 188 K CA -0.716 55.591 56.287 0.032 0.000 0.882 188 K CB 1.045 33.646 32.500 0.168 0.000 1.080 188 K HN 0.538 nan 8.250 nan 0.000 0.441 189 N N -0.034 118.601 118.700 -0.109 0.000 2.741 189 N HA -0.196 4.544 4.740 -0.000 0.000 0.251 189 N C -0.969 174.390 175.510 -0.252 0.000 1.112 189 N CA 0.182 53.147 53.050 -0.141 0.000 0.750 189 N CB -1.108 37.335 38.487 -0.073 0.000 1.119 189 N HN 0.231 nan 8.380 nan 0.000 0.561 190 L N 0.559 121.492 121.223 -0.484 0.000 2.476 190 L HA 0.262 4.602 4.340 -0.000 0.000 0.264 190 L C 0.829 177.373 176.870 -0.543 0.000 1.224 190 L CA 0.995 55.443 54.840 -0.655 0.000 0.821 190 L CB 0.297 41.597 42.059 -1.265 0.000 1.101 190 L HN 0.191 nan 8.230 nan 0.000 0.488 191 Q N -0.380 119.251 119.800 -0.280 0.000 2.345 191 Q HA 0.420 4.760 4.340 -0.000 0.000 0.275 191 Q C -1.503 174.560 176.000 0.104 0.000 1.063 191 Q CA -0.884 54.888 55.803 -0.052 0.000 0.819 191 Q CB 2.704 31.407 28.738 -0.059 0.000 1.356 191 Q HN 0.299 nan 8.270 nan 0.000 0.418 192 V N 3.223 123.190 119.914 0.088 0.000 2.485 192 V HA 0.070 4.190 4.120 -0.000 0.000 0.287 192 V C 0.208 176.324 176.094 0.037 0.000 1.022 192 V CA 0.422 62.746 62.300 0.040 0.000 1.067 192 V CB 0.220 31.951 31.823 -0.153 0.000 0.967 192 V HN 0.591 nan 8.190 nan 0.000 0.479 193 E N 3.466 123.701 120.200 0.060 0.000 2.339 193 E HA 0.436 4.786 4.350 -0.000 0.000 0.262 193 E C -0.020 176.628 176.600 0.080 0.000 0.934 193 E CA -0.984 55.459 56.400 0.071 0.000 0.802 193 E CB 1.035 30.768 29.700 0.055 0.000 1.275 193 E HN 0.661 nan 8.360 nan 0.000 0.427 194 N N 0.241 119.000 118.700 0.099 0.000 2.738 194 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 194 N C -0.402 175.191 175.510 0.138 0.000 1.047 194 N CA 0.734 53.847 53.050 0.104 0.000 0.707 194 N CB -1.446 37.084 38.487 0.073 0.000 0.937 194 N HN 0.454 nan 8.380 nan 0.000 0.545 195 M N 0.323 120.044 119.600 0.201 0.000 2.288 195 M HA 0.221 4.701 4.480 -0.000 0.000 0.334 195 M C 0.771 177.193 176.300 0.203 0.000 1.150 195 M CA 0.154 55.616 55.300 0.270 0.000 1.118 195 M CB 1.195 34.052 32.600 0.429 0.000 1.501 195 M HN -0.129 nan 8.290 nan 0.000 0.462 196 K N 1.275 121.721 120.400 0.077 0.000 2.316 196 K HA 0.224 4.544 4.320 -0.000 0.000 0.267 196 K C -0.803 175.698 176.600 -0.166 0.000 1.025 196 K CA 0.026 56.343 56.287 0.050 0.000 0.896 196 K CB 1.235 33.785 32.500 0.082 0.000 1.124 196 K HN 0.731 nan 8.250 nan 0.000 0.451 197 W N 0.666 122.014 121.300 0.079 0.000 2.413 197 W HA 0.018 4.678 4.660 -0.000 0.000 0.288 197 W C 1.488 177.803 176.519 -0.341 0.000 0.958 197 W CA -0.327 56.893 57.345 -0.208 0.000 1.333 197 W CB 0.581 29.981 29.460 -0.100 0.000 1.002 197 W HN 0.691 nan 8.180 nan 0.000 0.562 198 D N 1.635 122.099 120.400 0.106 0.000 2.116 198 D HA -0.227 4.413 4.640 -0.000 0.000 0.193 198 D C 1.876 178.176 176.300 0.000 0.000 0.998 198 D CA 2.213 56.255 54.000 0.069 0.000 0.836 198 D CB -0.128 40.748 40.800 0.127 0.000 0.951 198 D HN 0.227 nan 8.370 nan 0.000 0.449 199 F N 0.918 120.899 119.950 0.050 0.000 2.236 199 F HA -0.035 4.492 4.527 -0.000 0.000 0.302 199 F C 2.230 178.057 175.800 0.045 0.000 1.073 199 F CA 0.828 58.843 58.000 0.026 0.000 1.336 199 F CB -1.232 37.760 39.000 -0.013 0.000 1.040 199 F HN -0.046 nan 8.300 nan 0.000 0.507 200 A N 2.032 124.440 122.820 -0.688 0.000 2.032 200 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 200 A C 2.383 179.899 177.584 -0.113 0.000 1.165 200 A CA 2.072 53.879 52.037 -0.383 0.000 0.645 200 A CB -0.926 17.890 19.000 -0.306 0.000 0.807 200 A HN 0.707 nan 8.150 nan 0.000 0.453 201 K N -1.016 119.343 120.400 -0.069 0.000 2.365 201 K HA -0.086 4.234 4.320 -0.000 0.000 0.199 201 K C 0.160 176.763 176.600 0.005 0.000 1.045 201 K CA 1.405 57.678 56.287 -0.022 0.000 0.962 201 K CB -0.120 32.375 32.500 -0.008 0.000 0.759 201 K HN 0.295 nan 8.250 nan 0.000 0.469 202 D N 0.929 121.347 120.400 0.030 0.000 2.339 202 D HA 0.090 4.730 4.640 -0.000 0.000 0.217 202 D C 0.147 176.475 176.300 0.047 0.000 1.050 202 D CA 0.172 54.199 54.000 0.045 0.000 0.856 202 D CB 0.392 41.236 40.800 0.073 0.000 0.922 202 D HN 0.190 nan 8.370 nan 0.000 0.518 203 I N 3.070 123.667 120.570 0.044 0.000 2.297 203 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 203 I C 0.418 176.549 176.117 0.023 0.000 1.033 203 I CA -0.261 61.068 61.300 0.048 0.000 1.253 203 I CB 0.646 38.687 38.000 0.068 0.000 1.396 203 I HN -0.222 nan 8.210 nan 0.000 0.476 204 K N 4.614 125.021 120.400 0.010 0.000 2.422 204 K HA 0.754 5.074 4.320 -0.000 0.000 0.251 204 K C 0.151 176.728 176.600 -0.038 0.000 0.933 204 K CA -0.606 55.675 56.287 -0.011 0.000 0.798 204 K CB 2.506 34.993 32.500 -0.022 0.000 1.238 204 K HN 0.669 nan 8.250 nan 0.000 0.428 205 G N 1.809 110.572 108.800 -0.062 0.000 2.692 205 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 205 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 205 G C -0.336 174.519 174.900 -0.076 0.000 1.340 205 G CA 0.478 45.468 45.100 -0.184 0.000 0.896 205 G HN 0.965 nan 8.290 nan 0.000 0.570 206 Y N -1.769 118.537 120.300 0.010 0.000 2.721 206 Y HA 0.622 5.172 4.550 -0.000 0.000 0.251 206 Y C 1.267 177.173 175.900 0.010 0.000 1.136 206 Y CA 0.093 58.199 58.100 0.011 0.000 1.142 206 Y CB -0.034 38.431 38.460 0.009 0.000 1.212 206 Y HN 1.749 nan 8.280 nan 0.000 0.565 207 G N 0.645 109.425 108.800 -0.034 0.000 3.815 207 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.112 207 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.112 207 G C 0.959 175.826 174.900 -0.055 0.000 2.124 207 G CA 0.262 45.364 45.100 0.004 0.000 0.991 207 G HN 0.359 nan 8.290 nan 0.000 0.287 208 T N -0.576 113.913 114.554 -0.107 0.000 3.037 208 T HA 0.305 4.655 4.350 -0.000 0.000 0.251 208 T C 1.086 175.719 174.700 -0.113 0.000 1.079 208 T CA 1.090 63.139 62.100 -0.087 0.000 1.067 208 T CB 0.318 69.150 68.868 -0.060 0.000 0.948 208 T HN 0.497 nan 8.240 nan 0.000 0.496 209 Q N 1.324 121.011 119.800 -0.188 0.000 2.315 209 Q HA 0.111 4.451 4.340 -0.000 0.000 0.289 209 Q C 0.617 176.558 176.000 -0.098 0.000 1.044 209 Q CA 0.389 56.096 55.803 -0.160 0.000 0.920 209 Q CB 0.608 29.209 28.738 -0.229 0.000 1.214 209 Q HN 0.357 nan 8.270 nan 0.000 0.392 210 K N 3.709 124.068 120.400 -0.069 0.000 2.370 210 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 210 K C 0.625 177.203 176.600 -0.036 0.000 1.070 210 K CA 0.193 56.453 56.287 -0.045 0.000 0.998 210 K CB 0.385 32.865 32.500 -0.033 0.000 0.911 210 K HN 0.673 nan 8.250 nan 0.000 0.533 211 I N 0.000 120.546 120.570 -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 -0.029 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