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 2j5s_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNQPEYFTKY ENLHFHRDEN GILEVRMHTN GSSLVFTGKT HREFPDAFYD DATA SEQUENCE ISRDRDNRVV ILTGSGDAWM AEIDFPSLGD VTNPREWDKT YWEGKKVLQN DATA SEQUENCE LLDIEVPVIS AVNGAALLHS EYILTTDIIL ASENTVFQDM PHLNAGIVPG DATA SEQUENCE DGVHILWPLA LGLYRGRYFL FTQEKLTAQQ AYELNVVHEV LPQSKLMERA DATA SEQUENCE WEIARTLAKQ PTLNLRYTRV ALTQRLKRLV NEGIGYGLAL EGITATDLRN DATA SEQUENCE T 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.821 176.870 -0.081 0.000 1.165 3 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 3 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 4 N N 0.684 119.333 118.700 -0.086 0.000 2.494 4 N HA -0.079 4.665 4.740 0.006 0.000 0.182 4 N C 0.270 175.666 175.510 -0.189 0.000 1.076 4 N CA -0.071 52.913 53.050 -0.110 0.000 0.908 4 N CB 0.407 38.846 38.487 -0.081 0.000 0.967 4 N HN 0.542 nan 8.380 nan 0.000 0.449 5 Q N 2.027 121.680 119.800 -0.245 0.000 2.421 5 Q HA 0.269 4.613 4.340 0.006 0.000 0.255 5 Q C -2.622 172.994 176.000 -0.640 0.000 1.013 5 Q CA -1.601 53.902 55.803 -0.501 0.000 0.895 5 Q CB -0.240 28.216 28.738 -0.469 0.000 1.271 5 Q HN -0.108 nan 8.270 nan 0.000 0.460 6 P HA -0.097 nan 4.420 nan 0.000 0.267 6 P C 0.216 177.141 177.300 -0.625 0.000 1.200 6 P CA -0.018 62.616 63.100 -0.776 0.000 0.772 6 P CB 0.569 31.656 31.700 -1.022 0.000 0.855 7 E N 1.976 121.994 120.200 -0.303 0.000 2.097 7 E HA -0.240 4.114 4.350 0.006 0.000 0.196 7 E C 1.500 178.001 176.600 -0.166 0.000 1.000 7 E CA 1.549 57.841 56.400 -0.180 0.000 0.804 7 E CB -0.270 29.383 29.700 -0.079 0.000 0.740 7 E HN 0.660 nan 8.360 nan 0.000 0.454 8 Y N -1.547 118.687 120.300 -0.110 0.000 2.483 8 Y HA -0.123 4.430 4.550 0.005 0.000 0.291 8 Y C 1.763 177.534 175.900 -0.216 0.000 1.143 8 Y CA 0.442 58.487 58.100 -0.090 0.000 1.289 8 Y CB -0.733 37.751 38.460 0.040 0.000 0.983 8 Y HN -0.100 nan 8.280 nan 0.000 0.556 9 F N 1.908 121.249 119.950 -1.016 0.000 2.307 9 F HA -0.119 4.411 4.527 0.005 0.000 0.301 9 F C 1.912 177.491 175.800 -0.368 0.000 1.076 9 F CA 1.242 58.638 58.000 -1.008 0.000 1.383 9 F CB -0.963 37.672 39.000 -0.608 0.000 1.055 9 F HN 0.344 nan 8.300 nan 0.000 0.526 10 T N -4.253 110.277 114.554 -0.039 0.000 3.288 10 T HA 0.160 4.514 4.350 0.006 0.000 0.293 10 T C 1.298 175.991 174.700 -0.011 0.000 1.008 10 T CA -0.399 61.726 62.100 0.042 0.000 0.929 10 T CB 0.062 68.948 68.868 0.028 0.000 1.152 10 T HN 0.187 nan 8.240 nan 0.000 0.517 11 K N 0.617 120.952 120.400 -0.108 0.000 2.361 11 K HA 0.164 4.488 4.320 0.006 0.000 0.196 11 K C -0.806 175.497 176.600 -0.494 0.000 1.039 11 K CA 0.087 56.162 56.287 -0.355 0.000 1.001 11 K CB 0.288 32.464 32.500 -0.539 0.000 0.795 11 K HN 0.480 nan 8.250 nan 0.000 0.495 12 Y N 0.860 121.256 120.300 0.161 0.000 2.345 12 Y HA 0.157 4.710 4.550 0.004 0.000 0.331 12 Y C 0.763 176.766 175.900 0.172 0.000 0.959 12 Y CA -0.795 57.413 58.100 0.180 0.000 1.204 12 Y CB 1.785 40.407 38.460 0.270 0.000 1.135 12 Y HN 0.051 nan 8.280 nan 0.000 0.477 13 E N 2.161 122.481 120.200 0.199 0.000 2.209 13 E HA -0.221 4.133 4.350 0.006 0.000 0.196 13 E C 0.113 176.725 176.600 0.020 0.000 0.993 13 E CA 1.516 57.990 56.400 0.123 0.000 0.819 13 E CB 0.145 29.875 29.700 0.049 0.000 0.745 13 E HN 0.813 nan 8.360 nan 0.000 0.477 14 N N -0.575 118.148 118.700 0.038 0.000 2.214 14 N HA 0.226 4.970 4.740 0.006 0.000 0.214 14 N C -1.084 174.419 175.510 -0.012 0.000 1.132 14 N CA -0.091 52.852 53.050 -0.179 0.000 0.856 14 N CB 0.896 39.376 38.487 -0.013 0.000 1.020 14 N HN -0.031 nan 8.380 nan 0.000 0.509 15 L N 0.364 121.711 121.223 0.207 0.000 2.409 15 L HA 0.340 4.684 4.340 0.006 0.000 0.272 15 L C -0.787 176.295 176.870 0.354 0.000 0.980 15 L CA -0.856 54.086 54.840 0.169 0.000 0.826 15 L CB 1.917 43.957 42.059 -0.032 0.000 1.268 15 L HN 0.270 nan 8.230 nan 0.000 0.407 16 H N 3.471 122.637 119.070 0.161 0.000 2.473 16 H HA 0.496 5.055 4.556 0.004 0.000 0.327 16 H C -1.710 173.572 175.328 -0.077 0.000 1.105 16 H CA -0.299 55.826 56.048 0.127 0.000 1.280 16 H CB 1.354 31.125 29.762 0.015 0.000 1.450 16 H HN 0.374 nan 8.280 nan 0.000 0.492 17 F N 3.513 123.097 119.950 -0.610 0.000 2.520 17 F HA 0.284 4.812 4.527 0.002 0.000 0.322 17 F C 0.146 175.626 175.800 -0.533 0.000 1.103 17 F CA -0.643 56.992 58.000 -0.609 0.000 0.926 17 F CB 1.631 39.960 39.000 -1.117 0.000 1.154 17 F HN 0.530 nan 8.300 nan 0.000 0.453 18 H N 3.493 122.476 119.070 -0.145 0.000 2.966 18 H HA 0.473 5.032 4.556 0.006 0.000 0.347 18 H C -1.650 173.802 175.328 0.207 0.000 1.048 18 H CA -0.752 55.353 56.048 0.094 0.000 1.295 18 H CB 2.008 31.915 29.762 0.242 0.000 1.744 18 H HN 0.809 nan 8.280 nan 0.000 0.513 19 R N 3.692 124.048 120.500 -0.240 0.000 2.575 19 R HA 0.193 4.537 4.340 0.006 0.000 0.293 19 R C -0.819 175.440 176.300 -0.069 0.000 0.983 19 R CA -0.655 55.461 56.100 0.027 0.000 0.887 19 R CB 1.357 31.820 30.300 0.272 0.000 1.184 19 R HN 0.756 nan 8.270 nan 0.000 0.445 20 D N 2.096 122.593 120.400 0.162 0.000 2.506 20 D HA -0.044 4.600 4.640 0.006 0.000 0.272 20 D C 0.591 176.961 176.300 0.117 0.000 1.214 20 D CA -0.372 53.723 54.000 0.158 0.000 1.067 20 D CB 0.612 41.613 40.800 0.336 0.000 1.117 20 D HN 0.713 nan 8.370 nan 0.000 0.578 21 E N -0.680 119.580 120.200 0.099 0.000 2.409 21 E HA -0.146 4.208 4.350 0.006 0.000 0.198 21 E C 0.472 177.116 176.600 0.072 0.000 1.024 21 E CA 0.495 56.936 56.400 0.069 0.000 0.861 21 E CB -0.409 29.323 29.700 0.054 0.000 0.788 21 E HN 0.302 nan 8.360 nan 0.000 0.521 22 N N 0.739 119.499 118.700 0.101 0.000 2.336 22 N HA 0.033 4.777 4.740 0.006 0.000 0.189 22 N C 0.909 176.460 175.510 0.068 0.000 1.113 22 N CA 0.843 53.943 53.050 0.083 0.000 0.858 22 N CB 1.079 39.627 38.487 0.102 0.000 0.970 22 N HN 0.437 nan 8.380 nan 0.000 0.471 23 G N 1.426 110.275 108.800 0.082 0.000 2.143 23 G HA2 -0.272 3.692 3.960 0.006 0.000 0.248 23 G HA3 -0.272 3.692 3.960 0.006 0.000 0.248 23 G C -0.005 174.930 174.900 0.059 0.000 0.991 23 G CA -0.258 44.887 45.100 0.074 0.000 0.689 23 G HN 0.333 nan 8.290 nan 0.000 0.522 24 I N 0.661 121.269 120.570 0.064 0.000 2.379 24 I HA 0.401 4.575 4.170 0.006 0.000 0.290 24 I C 0.392 176.495 176.117 -0.024 0.000 1.063 24 I CA -0.696 60.565 61.300 -0.065 0.000 1.351 24 I CB 1.088 38.963 38.000 -0.209 0.000 1.410 24 I HN 0.129 nan 8.210 nan 0.000 0.505 25 L N 7.845 129.037 121.223 -0.052 0.000 2.287 25 L HA 0.396 4.739 4.340 0.006 0.000 0.287 25 L C -0.124 176.708 176.870 -0.063 0.000 1.022 25 L CA 0.011 54.861 54.840 0.016 0.000 0.814 25 L CB 1.235 43.344 42.059 0.083 0.000 1.217 25 L HN 0.563 nan 8.230 nan 0.000 0.420 26 E N 4.376 124.611 120.200 0.059 0.000 2.134 26 E HA 0.468 4.822 4.350 0.006 0.000 0.278 26 E C -1.623 174.950 176.600 -0.045 0.000 0.959 26 E CA -0.679 55.757 56.400 0.061 0.000 0.783 26 E CB 1.364 31.290 29.700 0.377 0.000 1.095 26 E HN 0.545 nan 8.360 nan 0.000 0.399 27 V N 5.866 125.687 119.914 -0.156 0.000 2.357 27 V HA 0.391 4.515 4.120 0.006 0.000 0.284 27 V C -0.102 175.875 176.094 -0.195 0.000 1.018 27 V CA -0.669 61.404 62.300 -0.378 0.000 0.841 27 V CB 1.325 32.869 31.823 -0.464 0.000 0.991 27 V HN 0.623 nan 8.190 nan 0.000 0.437 28 R N 5.413 125.828 120.500 -0.143 0.000 2.360 28 R HA 0.634 4.978 4.340 0.006 0.000 0.318 28 R C -0.543 175.768 176.300 0.020 0.000 0.950 28 R CA -0.606 55.488 56.100 -0.011 0.000 0.837 28 R CB 1.126 31.468 30.300 0.070 0.000 1.165 28 R HN 0.709 nan 8.270 nan 0.000 0.458 29 M N 4.494 124.072 119.600 -0.036 0.000 2.217 29 M HA 0.222 4.706 4.480 0.006 0.000 0.354 29 M C -0.396 175.975 176.300 0.119 0.000 1.225 29 M CA 0.132 55.430 55.300 -0.003 0.000 1.137 29 M CB 0.916 33.461 32.600 -0.092 0.000 1.576 29 M HN 0.780 nan 8.290 nan 0.000 0.461 30 H N -0.916 118.182 119.070 0.047 0.000 3.042 30 H HA 0.566 5.124 4.556 0.003 0.000 0.346 30 H C -1.667 173.694 175.328 0.055 0.000 1.294 30 H CA -1.050 55.020 56.048 0.037 0.000 1.141 30 H CB 1.211 30.992 29.762 0.033 0.000 1.872 30 H HN 0.459 nan 8.280 nan 0.000 0.541 31 T N 3.128 117.692 114.554 0.016 0.000 2.833 31 T HA 0.252 4.605 4.350 0.006 0.000 0.297 31 T C -0.198 174.581 174.700 0.132 0.000 1.015 31 T CA -0.767 61.316 62.100 -0.029 0.000 0.963 31 T CB 0.121 68.976 68.868 -0.021 0.000 0.955 31 T HN 0.773 nan 8.240 nan 0.000 0.449 32 N N 2.232 121.053 118.700 0.202 0.000 2.714 32 N HA -0.238 4.506 4.740 0.006 0.000 0.250 32 N C 1.155 176.789 175.510 0.206 0.000 1.117 32 N CA 1.604 54.776 53.050 0.203 0.000 0.719 32 N CB -1.379 37.165 38.487 0.094 0.000 1.081 32 N HN 1.255 nan 8.380 nan 0.000 0.557 33 G N -2.582 106.435 108.800 0.362 0.000 2.199 33 G HA2 -0.319 3.645 3.960 0.006 0.000 0.254 33 G HA3 -0.319 3.645 3.960 0.006 0.000 0.254 33 G C 0.268 175.208 174.900 0.068 0.000 0.982 33 G CA 0.670 45.797 45.100 0.045 0.000 0.632 33 G HN 0.564 nan 8.290 nan 0.000 0.529 34 S N -0.117 115.653 115.700 0.117 0.000 2.738 34 S HA 0.706 5.180 4.470 0.006 0.000 0.284 34 S C 0.801 175.451 174.600 0.083 0.000 1.146 34 S CA 0.082 58.326 58.200 0.073 0.000 0.997 34 S CB 1.271 64.504 63.200 0.055 0.000 1.081 34 S HN 0.615 nan 8.310 nan 0.000 0.553 35 S N 1.298 117.030 115.700 0.054 0.000 2.558 35 S HA 0.054 4.528 4.470 0.006 0.000 0.291 35 S C 0.019 174.641 174.600 0.036 0.000 1.306 35 S CA -0.368 57.858 58.200 0.044 0.000 1.056 35 S CB -0.119 63.103 63.200 0.037 0.000 0.836 35 S HN 0.471 nan 8.310 nan 0.000 0.504 36 L N 4.354 125.588 121.223 0.019 0.000 2.499 36 L HA 0.162 4.506 4.340 0.006 0.000 0.273 36 L C -0.591 176.293 176.870 0.024 0.000 1.195 36 L CA 0.449 55.299 54.840 0.017 0.000 0.882 36 L CB 0.324 42.397 42.059 0.023 0.000 1.133 36 L HN 0.424 nan 8.230 nan 0.000 0.483 37 V N 6.899 126.817 119.914 0.006 0.000 2.333 37 V HA 0.184 4.308 4.120 0.006 0.000 0.274 37 V C 0.043 176.137 176.094 0.001 0.000 1.028 37 V CA -0.514 61.787 62.300 0.003 0.000 0.851 37 V CB 0.540 32.349 31.823 -0.024 0.000 1.000 37 V HN 0.577 nan 8.190 nan 0.000 0.456 38 F N 5.414 125.302 119.950 -0.103 0.000 2.484 38 F HA 0.497 5.032 4.527 0.014 0.000 0.360 38 F C 0.860 176.580 175.800 -0.133 0.000 1.101 38 F CA 0.437 58.368 58.000 -0.114 0.000 1.251 38 F CB 0.984 39.967 39.000 -0.028 0.000 1.132 38 F HN 0.649 nan 8.300 nan 0.000 0.570 39 T N 1.092 115.238 114.554 -0.680 0.000 2.838 39 T HA 0.474 4.828 4.350 0.006 0.000 0.292 39 T C 0.883 175.300 174.700 -0.471 0.000 1.113 39 T CA -0.403 61.453 62.100 -0.407 0.000 1.008 39 T CB 1.116 69.798 68.868 -0.310 0.000 1.259 39 T HN 0.613 nan 8.240 nan 0.000 0.520 40 G N 0.131 108.803 108.800 -0.213 0.000 2.442 40 G HA2 -0.225 3.739 3.960 0.006 0.000 0.219 40 G HA3 -0.225 3.739 3.960 0.006 0.000 0.219 40 G C 1.275 176.062 174.900 -0.189 0.000 1.141 40 G CA 1.228 46.243 45.100 -0.143 0.000 0.763 40 G HN 0.896 nan 8.290 nan 0.000 0.554 41 K N 0.381 120.642 120.400 -0.232 0.000 2.026 41 K HA -0.145 4.179 4.320 0.006 0.000 0.208 41 K C 2.816 179.199 176.600 -0.361 0.000 1.048 41 K CA 2.023 58.179 56.287 -0.217 0.000 0.929 41 K CB -0.421 31.973 32.500 -0.177 0.000 0.713 41 K HN 0.440 nan 8.250 nan 0.000 0.439 42 T N -1.572 112.575 114.554 -0.678 0.000 2.821 42 T HA -0.182 4.172 4.350 0.006 0.000 0.267 42 T C 1.973 176.064 174.700 -1.015 0.000 1.046 42 T CA 1.143 62.515 62.100 -1.212 0.000 1.139 42 T CB -0.577 67.189 68.868 -1.838 0.000 0.871 42 T HN 0.322 nan 8.240 nan 0.000 0.454 43 H N 1.523 120.082 119.070 -0.851 0.000 2.422 43 H HA 0.018 4.577 4.556 0.004 0.000 0.298 43 H C 2.576 177.846 175.328 -0.097 0.000 1.098 43 H CA 1.726 57.621 56.048 -0.255 0.000 1.315 43 H CB -0.044 29.694 29.762 -0.040 0.000 1.382 43 H HN 0.439 nan 8.280 nan 0.000 0.523 44 R N 0.496 120.978 120.500 -0.031 0.000 2.080 44 R HA -0.046 4.298 4.340 0.006 0.000 0.222 44 R C 2.017 178.334 176.300 0.029 0.000 1.107 44 R CA 1.133 57.258 56.100 0.042 0.000 0.980 44 R CB 0.195 30.519 30.300 0.040 0.000 0.879 44 R HN 0.378 nan 8.270 nan 0.000 0.439 45 E N -0.403 119.784 120.200 -0.021 0.000 2.170 45 E HA -0.076 4.277 4.350 0.006 0.000 0.191 45 E C 1.721 178.349 176.600 0.048 0.000 0.981 45 E CA 0.395 56.862 56.400 0.110 0.000 0.830 45 E CB 0.035 29.864 29.700 0.217 0.000 0.775 45 E HN 0.231 nan 8.360 nan 0.000 0.470 46 F N 1.242 120.997 119.950 -0.325 0.000 2.126 46 F HA -0.090 4.441 4.527 0.007 0.000 0.299 46 F C -0.647 174.726 175.800 -0.711 0.000 1.096 46 F CA 0.440 58.030 58.000 -0.684 0.000 1.255 46 F CB -2.006 36.673 39.000 -0.535 0.000 0.997 46 F HN 0.058 nan 8.300 nan 0.000 0.479 47 P HA -0.138 nan 4.420 nan 0.000 0.216 47 P C 1.246 178.550 177.300 0.006 0.000 1.150 47 P CA 1.695 64.786 63.100 -0.015 0.000 0.837 47 P CB -0.026 31.677 31.700 0.004 0.000 0.786 48 D N -0.648 119.757 120.400 0.008 0.000 2.144 48 D HA -0.070 4.574 4.640 0.006 0.000 0.200 48 D C 2.056 178.361 176.300 0.009 0.000 0.978 48 D CA 1.422 55.475 54.000 0.088 0.000 0.833 48 D CB -0.658 40.268 40.800 0.210 0.000 0.961 48 D HN 0.055 nan 8.370 nan 0.000 0.470 49 A N 0.564 123.145 122.820 -0.400 0.000 1.902 49 A HA -0.165 4.159 4.320 0.006 0.000 0.217 49 A C 1.941 179.369 177.584 -0.261 0.000 1.181 49 A CA 1.040 52.667 52.037 -0.682 0.000 0.623 49 A CB -0.866 17.344 19.000 -1.316 0.000 0.818 49 A HN 0.108 nan 8.150 nan 0.000 0.443 50 F N -1.851 117.998 119.950 -0.168 0.000 2.186 50 F HA -0.063 4.470 4.527 0.010 0.000 0.299 50 F C 2.152 177.894 175.800 -0.095 0.000 1.090 50 F CA 0.545 58.454 58.000 -0.152 0.000 1.307 50 F CB -1.310 37.570 39.000 -0.199 0.000 1.019 50 F HN 0.399 nan 8.300 nan 0.000 0.489 51 Y N 1.165 121.486 120.300 0.035 0.000 2.145 51 Y HA -0.261 4.293 4.550 0.006 0.000 0.286 51 Y C 2.239 178.091 175.900 -0.081 0.000 1.145 51 Y CA 1.756 59.848 58.100 -0.013 0.000 1.148 51 Y CB -0.293 38.163 38.460 -0.006 0.000 0.981 51 Y HN -0.063 nan 8.280 nan 0.000 0.507 52 D N 0.178 120.624 120.400 0.077 0.000 2.117 52 D HA -0.202 4.442 4.640 0.006 0.000 0.197 52 D C 2.220 178.225 176.300 -0.492 0.000 0.987 52 D CA 1.727 55.577 54.000 -0.250 0.000 0.829 52 D CB -0.363 40.177 40.800 -0.433 0.000 0.961 52 D HN 0.432 nan 8.370 nan 0.000 0.460 53 I N 1.115 121.535 120.570 -0.250 0.000 2.163 53 I HA -0.283 3.890 4.170 0.006 0.000 0.243 53 I C 2.482 178.569 176.117 -0.050 0.000 1.085 53 I CA 1.375 62.655 61.300 -0.034 0.000 1.347 53 I CB -0.275 37.821 38.000 0.159 0.000 1.044 53 I HN 0.008 nan 8.210 nan 0.000 0.408 54 S N 0.679 116.313 115.700 -0.110 0.000 2.423 54 S HA -0.206 4.268 4.470 0.006 0.000 0.231 54 S C 2.141 176.641 174.600 -0.166 0.000 1.014 54 S CA 0.805 58.908 58.200 -0.162 0.000 0.965 54 S CB -0.422 62.613 63.200 -0.275 0.000 0.785 54 S HN 0.422 nan 8.310 nan 0.000 0.495 55 R N 1.197 121.598 120.500 -0.165 0.000 2.200 55 R HA 0.049 4.392 4.340 0.006 0.000 0.208 55 R C -0.257 176.030 176.300 -0.021 0.000 1.033 55 R CA 0.851 56.899 56.100 -0.087 0.000 1.000 55 R CB -0.267 30.035 30.300 0.003 0.000 0.906 55 R HN 0.367 nan 8.270 nan 0.000 0.462 56 D N 0.775 121.173 120.400 -0.004 0.000 2.365 56 D HA 0.018 4.662 4.640 0.006 0.000 0.237 56 D C 0.559 176.902 176.300 0.073 0.000 1.190 56 D CA -0.022 54.029 54.000 0.085 0.000 0.867 56 D CB 0.945 41.887 40.800 0.237 0.000 1.050 56 D HN 0.014 nan 8.370 nan 0.000 0.491 57 R N 2.673 123.200 120.500 0.046 0.000 2.237 57 R HA -0.070 4.274 4.340 0.006 0.000 0.219 57 R C 0.529 176.850 176.300 0.035 0.000 1.080 57 R CA 0.682 56.797 56.100 0.025 0.000 0.995 57 R CB 0.333 30.637 30.300 0.008 0.000 0.875 57 R HN 0.404 nan 8.270 nan 0.000 0.462 58 D N 0.369 120.806 120.400 0.061 0.000 2.348 58 D HA -0.073 4.571 4.640 0.006 0.000 0.216 58 D C -0.257 176.097 176.300 0.090 0.000 0.970 58 D CA 0.674 54.713 54.000 0.064 0.000 0.889 58 D CB -0.098 40.740 40.800 0.062 0.000 0.912 58 D HN 0.117 nan 8.370 nan 0.000 0.524 59 N N 1.049 119.817 118.700 0.113 0.000 2.405 59 N HA 0.097 4.841 4.740 0.006 0.000 0.260 59 N C 1.093 176.627 175.510 0.041 0.000 1.152 59 N CA 0.117 53.230 53.050 0.106 0.000 0.948 59 N CB 1.055 39.625 38.487 0.139 0.000 1.111 59 N HN 0.168 nan 8.380 nan 0.000 0.485 60 R N 0.690 121.204 120.500 0.022 0.000 2.225 60 R HA 0.254 4.598 4.340 0.006 0.000 0.194 60 R C -0.105 176.176 176.300 -0.032 0.000 0.957 60 R CA 0.384 56.478 56.100 -0.009 0.000 1.042 60 R CB 0.726 31.023 30.300 -0.005 0.000 1.004 60 R HN 0.212 nan 8.270 nan 0.000 0.509 61 V N 1.041 120.928 119.914 -0.045 0.000 2.888 61 V HA 0.343 4.467 4.120 0.006 0.000 0.309 61 V C -0.752 175.280 176.094 -0.103 0.000 1.114 61 V CA -0.932 61.318 62.300 -0.084 0.000 0.940 61 V CB 2.713 34.467 31.823 -0.116 0.000 1.021 61 V HN -0.236 nan 8.190 nan 0.000 0.426 62 V N 4.774 124.623 119.914 -0.108 0.000 2.555 62 V HA 0.578 4.702 4.120 0.006 0.000 0.302 62 V C -0.489 175.514 176.094 -0.151 0.000 1.038 62 V CA -0.473 61.759 62.300 -0.113 0.000 0.887 62 V CB 1.965 33.744 31.823 -0.074 0.000 0.991 62 V HN 0.704 nan 8.190 nan 0.000 0.434 63 I N 5.230 125.692 120.570 -0.181 0.000 2.362 63 I HA 0.430 4.604 4.170 0.006 0.000 0.289 63 I C -0.836 175.237 176.117 -0.074 0.000 0.994 63 I CA -0.574 60.632 61.300 -0.157 0.000 1.158 63 I CB 1.710 39.553 38.000 -0.262 0.000 1.315 63 I HN 0.386 nan 8.210 nan 0.000 0.451 64 L N 6.900 128.116 121.223 -0.011 0.000 2.287 64 L HA 0.699 5.043 4.340 0.006 0.000 0.287 64 L C -0.272 176.704 176.870 0.177 0.000 1.022 64 L CA 0.518 55.389 54.840 0.052 0.000 0.814 64 L CB 1.596 43.696 42.059 0.069 0.000 1.217 64 L HN 0.654 nan 8.230 nan 0.000 0.420 65 T N 2.383 117.031 114.554 0.157 0.000 2.812 65 T HA 0.840 5.194 4.350 0.006 0.000 0.294 65 T C -0.324 174.423 174.700 0.079 0.000 1.159 65 T CA -0.019 62.220 62.100 0.232 0.000 1.008 65 T CB 1.333 70.304 68.868 0.173 0.000 1.289 65 T HN 0.813 nan 8.240 nan 0.000 0.514 66 G N 0.491 109.339 108.800 0.079 0.000 2.938 66 G HA2 0.660 4.624 3.960 0.006 0.000 0.258 66 G HA3 0.660 4.624 3.960 0.006 0.000 0.258 66 G C -1.020 173.902 174.900 0.036 0.000 1.356 66 G CA -0.506 44.555 45.100 -0.065 0.000 1.052 66 G HN 0.763 nan 8.290 nan 0.000 0.550 67 S N -1.617 114.102 115.700 0.032 0.000 2.600 67 S HA 0.772 5.246 4.470 0.006 0.000 0.300 67 S C 0.625 175.251 174.600 0.044 0.000 1.087 67 S CA 0.354 58.580 58.200 0.044 0.000 0.965 67 S CB 1.292 64.530 63.200 0.064 0.000 1.089 67 S HN 2.037 nan 8.310 nan 0.000 0.496 68 G N 2.447 111.267 108.800 0.033 0.000 2.552 68 G HA2 -0.256 3.708 3.960 0.006 0.000 0.265 68 G HA3 -0.256 3.708 3.960 0.006 0.000 0.265 68 G C -0.099 174.826 174.900 0.041 0.000 1.234 68 G CA 0.535 45.654 45.100 0.031 0.000 0.944 68 G HN 0.871 nan 8.290 nan 0.000 0.568 69 D N 0.766 121.190 120.400 0.039 0.000 2.368 69 D HA 0.563 5.207 4.640 0.006 0.000 0.218 69 D C 0.662 176.993 176.300 0.051 0.000 1.112 69 D CA 1.134 55.158 54.000 0.040 0.000 0.834 69 D CB 0.060 40.876 40.800 0.028 0.000 0.953 69 D HN 1.443 nan 8.370 nan 0.000 0.505 70 A N -0.339 122.521 122.820 0.068 0.000 2.449 70 A HA 0.471 4.794 4.320 0.006 0.000 0.302 70 A C -0.370 177.304 177.584 0.150 0.000 1.048 70 A CA -0.992 51.102 52.037 0.095 0.000 0.708 70 A CB 0.915 19.958 19.000 0.072 0.000 1.274 70 A HN 0.162 nan 8.150 nan 0.000 0.410 71 W N 2.646 123.947 121.300 0.001 0.000 2.444 71 W HA 0.363 5.031 4.660 0.014 0.000 0.308 71 W C 0.462 177.026 176.519 0.074 0.000 1.183 71 W CA 1.319 58.685 57.345 0.035 0.000 1.340 71 W CB 0.182 29.647 29.460 0.008 0.000 1.138 71 W HN 0.478 nan 8.180 nan 0.000 0.510 72 M N -0.161 119.615 119.600 0.294 0.000 2.265 72 M HA 0.347 4.831 4.480 0.006 0.000 0.251 72 M C -0.790 175.603 176.300 0.155 0.000 1.005 72 M CA 0.067 55.431 55.300 0.106 0.000 0.998 72 M CB 1.574 34.164 32.600 -0.016 0.000 2.070 72 M HN 0.017 nan 8.290 nan 0.000 0.476 73 A N 3.626 126.494 122.820 0.080 0.000 2.653 73 A HA 0.461 4.785 4.320 0.006 0.000 0.248 73 A C -0.258 177.337 177.584 0.019 0.000 1.211 73 A CA -0.075 51.994 52.037 0.053 0.000 0.991 73 A CB 0.593 19.624 19.000 0.051 0.000 1.252 73 A HN 0.713 nan 8.150 nan 0.000 0.593 74 E N -0.613 119.593 120.200 0.010 0.000 2.317 74 E HA 0.692 5.046 4.350 0.006 0.000 0.270 74 E C -1.624 174.946 176.600 -0.050 0.000 0.885 74 E CA -0.540 55.847 56.400 -0.021 0.000 0.760 74 E CB 2.754 32.451 29.700 -0.004 0.000 1.227 74 E HN 0.322 nan 8.360 nan 0.000 0.434 75 I N 1.253 121.722 120.570 -0.168 0.000 2.692 75 I HA 0.225 4.399 4.170 0.006 0.000 0.293 75 I C -1.699 174.209 176.117 -0.348 0.000 1.200 75 I CA -0.628 60.509 61.300 -0.272 0.000 1.036 75 I CB 1.939 39.622 38.000 -0.528 0.000 1.258 75 I HN 0.448 nan 8.210 nan 0.000 0.421 76 D N 6.689 126.969 120.400 -0.200 0.000 2.500 76 D HA 0.183 4.827 4.640 0.006 0.000 0.219 76 D C 0.662 176.923 176.300 -0.066 0.000 1.137 76 D CA -0.129 53.811 54.000 -0.100 0.000 0.946 76 D CB 0.319 41.087 40.800 -0.054 0.000 1.022 76 D HN 0.403 nan 8.370 nan 0.000 0.518 77 F N 2.795 122.777 119.950 0.054 0.000 2.095 77 F HA -0.074 4.458 4.527 0.008 0.000 0.298 77 F C -0.412 175.418 175.800 0.049 0.000 1.104 77 F CA 0.961 58.996 58.000 0.058 0.000 1.232 77 F CB -1.579 37.445 39.000 0.040 0.000 0.987 77 F HN 0.400 nan 8.300 nan 0.000 0.475 78 P HA -0.172 nan 4.420 nan 0.000 0.218 78 P C 1.721 179.073 177.300 0.086 0.000 1.148 78 P CA 2.098 65.276 63.100 0.130 0.000 0.822 78 P CB -0.303 31.453 31.700 0.093 0.000 0.784 79 S N -1.122 114.612 115.700 0.057 0.000 2.474 79 S HA -0.070 4.404 4.470 0.006 0.000 0.235 79 S C 1.749 176.356 174.600 0.012 0.000 0.997 79 S CA 0.689 58.896 58.200 0.013 0.000 0.949 79 S CB -1.181 62.001 63.200 -0.031 0.000 0.766 79 S HN -0.024 nan 8.310 nan 0.000 0.517 80 L N 1.650 122.905 121.223 0.053 0.000 2.551 80 L HA 0.230 4.574 4.340 0.006 0.000 0.228 80 L C 1.600 178.506 176.870 0.060 0.000 1.153 80 L CA 1.354 56.227 54.840 0.054 0.000 0.851 80 L CB -2.167 39.968 42.059 0.127 0.000 0.959 80 L HN 0.725 nan 8.230 nan 0.000 0.451 81 G N 0.350 109.192 108.800 0.071 0.000 2.710 81 G HA2 -0.233 3.731 3.960 0.006 0.000 0.668 81 G HA3 -0.233 3.731 3.960 0.006 0.000 0.668 81 G C -0.358 174.606 174.900 0.107 0.000 1.320 81 G CA -0.314 44.830 45.100 0.074 0.000 0.860 81 G HN 0.185 nan 8.290 nan 0.000 0.538 82 D N 0.621 121.080 120.400 0.098 0.000 2.498 82 D HA 0.307 4.951 4.640 0.006 0.000 0.229 82 D C 2.056 178.449 176.300 0.155 0.000 1.188 82 D CA 0.501 54.564 54.000 0.104 0.000 1.028 82 D CB 0.323 41.168 40.800 0.075 0.000 1.087 82 D HN 1.177 nan 8.370 nan 0.000 0.510 83 V N 1.762 121.798 119.914 0.203 0.000 2.867 83 V HA -0.175 3.949 4.120 0.006 0.000 0.260 83 V C 1.944 178.145 176.094 0.179 0.000 1.099 83 V CA 1.943 64.441 62.300 0.331 0.000 1.122 83 V CB -1.498 30.575 31.823 0.418 0.000 0.708 83 V HN 0.583 nan 8.190 nan 0.000 0.490 84 T N -2.090 112.514 114.554 0.082 0.000 3.118 84 T HA 0.020 4.374 4.350 0.006 0.000 0.260 84 T C 0.836 175.558 174.700 0.035 0.000 1.139 84 T CA 0.607 62.716 62.100 0.015 0.000 1.085 84 T CB -0.701 68.166 68.868 -0.003 0.000 0.934 84 T HN 0.531 nan 8.240 nan 0.000 0.518 85 N N 2.448 121.199 118.700 0.085 0.000 2.457 85 N HA 0.285 5.029 4.740 0.006 0.000 0.250 85 N C -1.848 173.743 175.510 0.135 0.000 0.982 85 N CA -2.686 50.414 53.050 0.084 0.000 0.941 85 N CB 2.051 40.585 38.487 0.078 0.000 1.120 85 N HN -0.031 nan 8.380 nan 0.000 0.505 86 P HA -0.127 nan 4.420 nan 0.000 0.219 86 P C 0.667 178.065 177.300 0.164 0.000 1.146 86 P CA 1.141 64.334 63.100 0.155 0.000 0.808 86 P CB 0.445 32.195 31.700 0.083 0.000 0.779 87 R N -0.463 120.104 120.500 0.111 0.000 2.189 87 R HA -0.027 4.317 4.340 0.006 0.000 0.218 87 R C 2.038 178.397 176.300 0.097 0.000 1.074 87 R CA 0.734 56.886 56.100 0.087 0.000 0.991 87 R CB -0.166 30.167 30.300 0.055 0.000 0.883 87 R HN 0.233 nan 8.270 nan 0.000 0.457 88 E N -0.058 120.219 120.200 0.128 0.000 2.127 88 E HA -0.125 4.228 4.350 0.006 0.000 0.191 88 E C 1.561 178.261 176.600 0.165 0.000 0.964 88 E CA 0.374 56.847 56.400 0.122 0.000 0.832 88 E CB -0.272 29.500 29.700 0.120 0.000 0.790 88 E HN 0.416 nan 8.360 nan 0.000 0.465 89 W N 2.663 124.004 121.300 0.068 0.000 2.350 89 W HA -0.232 4.432 4.660 0.006 0.000 0.289 89 W C 1.231 177.846 176.519 0.161 0.000 1.215 89 W CA 1.869 59.273 57.345 0.099 0.000 1.236 89 W CB 0.009 29.515 29.460 0.077 0.000 1.130 89 W HN 0.084 nan 8.180 nan 0.000 0.541 90 D N 0.481 120.972 120.400 0.151 0.000 2.182 90 D HA -0.205 4.439 4.640 0.006 0.000 0.201 90 D C 2.016 178.400 176.300 0.140 0.000 0.986 90 D CA 1.889 55.970 54.000 0.135 0.000 0.847 90 D CB -0.057 40.822 40.800 0.131 0.000 0.942 90 D HN 0.131 nan 8.370 nan 0.000 0.467 91 K N -0.746 119.690 120.400 0.059 0.000 2.026 91 K HA -0.084 4.240 4.320 0.006 0.000 0.208 91 K C 2.194 178.839 176.600 0.075 0.000 1.048 91 K CA 1.640 57.973 56.287 0.077 0.000 0.929 91 K CB -0.296 32.224 32.500 0.033 0.000 0.713 91 K HN 0.103 nan 8.250 nan 0.000 0.439 92 T N 0.676 115.127 114.554 -0.172 0.000 2.746 92 T HA -0.212 4.142 4.350 0.006 0.000 0.267 92 T C 1.617 176.160 174.700 -0.263 0.000 1.039 92 T CA 1.481 63.355 62.100 -0.377 0.000 1.142 92 T CB -0.449 67.852 68.868 -0.945 0.000 0.866 92 T HN 0.314 nan 8.240 nan 0.000 0.444 93 Y N 0.176 120.130 120.300 -0.577 0.000 2.097 93 Y HA -0.219 4.335 4.550 0.006 0.000 0.282 93 Y C 2.326 178.265 175.900 0.064 0.000 1.152 93 Y CA 1.333 59.304 58.100 -0.214 0.000 1.136 93 Y CB -0.581 37.819 38.460 -0.100 0.000 0.975 93 Y HN 0.309 nan 8.280 nan 0.000 0.498 94 W N 1.695 122.959 121.300 -0.059 0.000 2.358 94 W HA -0.166 4.496 4.660 0.004 0.000 0.303 94 W C 2.094 178.561 176.519 -0.086 0.000 1.208 94 W CA 2.451 59.732 57.345 -0.107 0.000 1.274 94 W CB -0.186 29.299 29.460 0.042 0.000 1.138 94 W HN 0.197 nan 8.180 nan 0.000 0.515 95 E N -0.867 119.487 120.200 0.256 0.000 2.208 95 E HA -0.091 4.263 4.350 0.006 0.000 0.193 95 E C 2.403 178.956 176.600 -0.078 0.000 0.988 95 E CA 1.046 57.518 56.400 0.119 0.000 0.828 95 E CB -0.659 29.215 29.700 0.289 0.000 0.763 95 E HN 0.415 nan 8.360 nan 0.000 0.478 96 G N 1.503 110.321 108.800 0.030 0.000 2.408 96 G HA2 -0.237 3.727 3.960 0.006 0.000 0.217 96 G HA3 -0.237 3.727 3.960 0.006 0.000 0.217 96 G C 1.452 176.310 174.900 -0.071 0.000 1.150 96 G CA 0.417 45.546 45.100 0.047 0.000 0.776 96 G HN 0.084 nan 8.290 nan 0.000 0.542 97 K N 0.149 120.405 120.400 -0.240 0.000 2.062 97 K HA 0.010 4.334 4.320 0.006 0.000 0.205 97 K C 2.523 178.952 176.600 -0.284 0.000 1.051 97 K CA 0.776 56.896 56.287 -0.277 0.000 0.941 97 K CB -0.058 32.181 32.500 -0.435 0.000 0.719 97 K HN 0.002 nan 8.250 nan 0.000 0.440 98 K N 0.978 121.119 120.400 -0.431 0.000 2.097 98 K HA -0.071 4.253 4.320 0.006 0.000 0.205 98 K C 2.130 178.634 176.600 -0.159 0.000 1.050 98 K CA 0.638 56.693 56.287 -0.387 0.000 0.938 98 K CB -0.586 31.542 32.500 -0.621 0.000 0.718 98 K HN 0.011 nan 8.250 nan 0.000 0.442 99 V N 1.488 121.339 119.914 -0.105 0.000 2.343 99 V HA -0.193 3.931 4.120 0.006 0.000 0.247 99 V C 2.116 178.207 176.094 -0.006 0.000 1.051 99 V CA 1.405 63.715 62.300 0.016 0.000 1.036 99 V CB -0.148 31.702 31.823 0.045 0.000 0.654 99 V HN 0.198 nan 8.190 nan 0.000 0.451 100 L N -0.491 120.717 121.223 -0.025 0.000 2.109 100 L HA -0.146 4.198 4.340 0.006 0.000 0.207 100 L C 2.601 179.420 176.870 -0.085 0.000 1.086 100 L CA 1.883 56.695 54.840 -0.047 0.000 0.760 100 L CB -0.671 41.390 42.059 0.003 0.000 0.910 100 L HN 0.442 nan 8.230 nan 0.000 0.437 101 Q N 0.599 120.348 119.800 -0.085 0.000 2.061 101 Q HA -0.228 4.116 4.340 0.006 0.000 0.204 101 Q C 1.867 177.818 176.000 -0.081 0.000 0.984 101 Q CA 1.943 57.695 55.803 -0.086 0.000 0.846 101 Q CB 0.104 28.785 28.738 -0.096 0.000 0.902 101 Q HN 0.459 nan 8.270 nan 0.000 0.421 102 N N 0.286 118.956 118.700 -0.050 0.000 2.216 102 N HA -0.069 4.675 4.740 0.006 0.000 0.183 102 N C 1.802 177.256 175.510 -0.093 0.000 1.017 102 N CA 0.728 53.766 53.050 -0.021 0.000 0.861 102 N CB -0.227 38.333 38.487 0.121 0.000 0.986 102 N HN 0.240 nan 8.380 nan 0.000 0.428 103 L N 0.555 121.668 121.223 -0.183 0.000 1.989 103 L HA -0.123 4.221 4.340 0.006 0.000 0.211 103 L C 2.086 178.788 176.870 -0.280 0.000 1.071 103 L CA 0.990 55.575 54.840 -0.424 0.000 0.749 103 L CB -0.399 41.296 42.059 -0.607 0.000 0.890 103 L HN 0.133 nan 8.230 nan 0.000 0.431 104 L N -0.618 120.485 121.223 -0.201 0.000 2.127 104 L HA -0.248 4.096 4.340 0.006 0.000 0.211 104 L C 1.661 178.448 176.870 -0.138 0.000 1.089 104 L CA 0.972 55.719 54.840 -0.155 0.000 0.757 104 L CB -0.448 41.539 42.059 -0.120 0.000 0.899 104 L HN 0.266 nan 8.230 nan 0.000 0.434 105 D N -0.231 120.084 120.400 -0.143 0.000 2.349 105 D HA 0.109 4.753 4.640 0.006 0.000 0.224 105 D C 0.747 176.953 176.300 -0.156 0.000 1.029 105 D CA 0.260 54.174 54.000 -0.143 0.000 0.879 105 D CB -0.027 40.675 40.800 -0.163 0.000 0.906 105 D HN 0.198 nan 8.370 nan 0.000 0.528 106 I N 1.172 121.647 120.570 -0.157 0.000 2.741 106 I HA -0.119 4.055 4.170 0.006 0.000 0.288 106 I C 1.171 177.228 176.117 -0.100 0.000 1.192 106 I CA 0.565 61.787 61.300 -0.130 0.000 1.426 106 I CB 0.489 38.407 38.000 -0.136 0.000 1.367 106 I HN -0.185 nan 8.210 nan 0.000 0.563 107 E N 6.465 126.620 120.200 -0.075 0.000 2.499 107 E HA 0.232 4.586 4.350 0.006 0.000 0.207 107 E C -0.828 175.752 176.600 -0.034 0.000 1.034 107 E CA -0.226 56.148 56.400 -0.043 0.000 1.098 107 E CB 0.348 30.033 29.700 -0.025 0.000 1.148 107 E HN 0.484 nan 8.360 nan 0.000 0.447 108 V N -3.444 116.441 119.914 -0.048 0.000 3.159 108 V HA 0.701 4.825 4.120 0.006 0.000 0.308 108 V C -2.782 173.277 176.094 -0.059 0.000 1.190 108 V CA -2.948 59.323 62.300 -0.048 0.000 1.037 108 V CB 1.627 33.424 31.823 -0.044 0.000 1.060 108 V HN -0.105 nan 8.190 nan 0.000 0.437 109 P HA 0.225 nan 4.420 nan 0.000 0.265 109 P C -0.648 176.605 177.300 -0.079 0.000 1.193 109 P CA 0.241 63.302 63.100 -0.066 0.000 0.765 109 P CB 0.756 32.419 31.700 -0.061 0.000 0.823 110 V N 5.263 125.127 119.914 -0.084 0.000 2.448 110 V HA 0.370 4.494 4.120 0.006 0.000 0.295 110 V C 0.478 176.526 176.094 -0.076 0.000 1.025 110 V CA -0.540 61.704 62.300 -0.093 0.000 0.859 110 V CB 1.504 33.258 31.823 -0.115 0.000 0.988 110 V HN 0.373 nan 8.190 nan 0.000 0.431 111 I N 3.178 123.702 120.570 -0.077 0.000 2.336 111 I HA 0.344 4.518 4.170 0.006 0.000 0.292 111 I C 0.436 176.536 176.117 -0.029 0.000 0.991 111 I CA 0.106 61.374 61.300 -0.052 0.000 1.227 111 I CB 1.774 39.728 38.000 -0.077 0.000 1.366 111 I HN 0.529 nan 8.210 nan 0.000 0.466 112 S N 5.025 120.721 115.700 -0.006 0.000 2.513 112 S HA 0.559 5.033 4.470 0.006 0.000 0.276 112 S C 0.093 174.718 174.600 0.041 0.000 1.254 112 S CA -0.605 57.611 58.200 0.027 0.000 1.053 112 S CB 1.214 64.401 63.200 -0.021 0.000 0.958 112 S HN 0.680 nan 8.310 nan 0.000 0.491 113 A N 3.880 126.757 122.820 0.095 0.000 2.394 113 A HA 0.534 4.858 4.320 0.006 0.000 0.333 113 A C -0.351 177.328 177.584 0.160 0.000 1.397 113 A CA -0.618 51.482 52.037 0.105 0.000 0.884 113 A CB 0.115 19.182 19.000 0.111 0.000 1.147 113 A HN 0.615 nan 8.150 nan 0.000 0.505 114 V N 3.471 123.428 119.914 0.071 0.000 2.372 114 V HA 0.050 4.174 4.120 0.006 0.000 0.261 114 V C 1.013 177.156 176.094 0.082 0.000 1.055 114 V CA 0.308 62.615 62.300 0.012 0.000 0.930 114 V CB 0.011 31.722 31.823 -0.187 0.000 1.031 114 V HN 1.016 nan 8.190 nan 0.000 0.479 115 N N 3.440 122.261 118.700 0.202 0.000 2.314 115 N HA 0.452 5.196 4.740 0.006 0.000 0.200 115 N C 0.505 176.073 175.510 0.096 0.000 1.135 115 N CA 0.356 53.488 53.050 0.137 0.000 0.835 115 N CB 0.773 39.352 38.487 0.152 0.000 0.989 115 N HN 0.756 nan 8.380 nan 0.000 0.478 116 G N -0.625 108.218 108.800 0.072 0.000 2.344 116 G HA2 0.425 4.389 3.960 0.006 0.000 0.282 116 G HA3 0.425 4.389 3.960 0.006 0.000 0.282 116 G C -1.549 173.339 174.900 -0.019 0.000 1.281 116 G CA -0.584 44.531 45.100 0.024 0.000 0.877 116 G HN 0.376 nan 8.290 nan 0.000 0.494 117 A N -0.556 122.257 122.820 -0.011 0.000 2.567 117 A HA 0.554 4.878 4.320 0.006 0.000 0.240 117 A C 0.784 178.393 177.584 0.041 0.000 1.053 117 A CA 1.398 53.411 52.037 -0.040 0.000 0.755 117 A CB -0.164 18.838 19.000 0.003 0.000 0.978 117 A HN 2.357 nan 8.150 nan 0.000 0.507 118 A N 3.377 126.158 122.820 -0.065 0.000 2.508 118 A HA 0.569 4.893 4.320 0.006 0.000 0.336 118 A C 0.427 178.092 177.584 0.135 0.000 1.360 118 A CA -0.477 51.633 52.037 0.122 0.000 0.841 118 A CB 0.014 18.908 19.000 -0.176 0.000 1.136 118 A HN 0.846 nan 8.150 nan 0.000 0.489 119 L N 1.971 123.278 121.223 0.140 0.000 2.590 119 L HA 0.323 4.667 4.340 0.006 0.000 0.227 119 L C 0.116 177.010 176.870 0.040 0.000 1.099 119 L CA 0.439 55.321 54.840 0.070 0.000 0.872 119 L CB -0.225 41.852 42.059 0.029 0.000 1.088 119 L HN 0.751 nan 8.230 nan 0.000 0.479 120 L N -5.983 115.278 121.223 0.063 0.000 2.469 120 L HA 0.591 4.934 4.340 0.006 0.000 0.256 120 L C -0.126 176.745 176.870 0.002 0.000 1.006 120 L CA -0.875 53.908 54.840 -0.095 0.000 0.832 120 L CB 1.356 43.238 42.059 -0.295 0.000 1.421 120 L HN -0.023 nan 8.230 nan 0.000 0.410 121 H N -0.045 119.004 119.070 -0.035 0.000 2.861 121 H HA -0.160 4.400 4.556 0.006 0.000 0.289 121 H C 1.441 176.779 175.328 0.016 0.000 1.176 121 H CA 0.892 56.813 56.048 -0.212 0.000 1.146 121 H CB -1.374 27.936 29.762 -0.753 0.000 1.330 121 H HN 0.930 nan 8.280 nan 0.000 0.379 122 S N 0.113 115.975 115.700 0.269 0.000 2.507 122 S HA -0.137 4.337 4.470 0.006 0.000 0.235 122 S C 1.847 176.517 174.600 0.116 0.000 0.988 122 S CA 0.868 59.191 58.200 0.205 0.000 0.944 122 S CB 0.134 63.642 63.200 0.513 0.000 0.762 122 S HN 0.631 nan 8.310 nan 0.000 0.526 123 E N 1.136 121.442 120.200 0.177 0.000 2.204 123 E HA -0.225 4.129 4.350 0.006 0.000 0.195 123 E C 1.265 177.980 176.600 0.191 0.000 0.990 123 E CA 1.050 57.510 56.400 0.100 0.000 0.821 123 E CB -0.808 29.000 29.700 0.179 0.000 0.750 123 E HN 0.598 nan 8.360 nan 0.000 0.477 124 Y N 1.345 121.739 120.300 0.157 0.000 2.128 124 Y HA -0.092 4.461 4.550 0.004 0.000 0.284 124 Y C 2.621 178.509 175.900 -0.021 0.000 1.154 124 Y CA 0.379 58.543 58.100 0.106 0.000 1.149 124 Y CB -0.915 37.754 38.460 0.348 0.000 0.976 124 Y HN 0.007 nan 8.280 nan 0.000 0.505 125 I N -0.330 120.292 120.570 0.087 0.000 2.286 125 I HA -0.279 3.895 4.170 0.006 0.000 0.248 125 I C 1.724 177.736 176.117 -0.175 0.000 1.115 125 I CA 1.160 62.390 61.300 -0.117 0.000 1.392 125 I CB -0.451 37.367 38.000 -0.303 0.000 1.065 125 I HN 0.100 nan 8.210 nan 0.000 0.418 126 L N 0.578 121.665 121.223 -0.228 0.000 2.627 126 L HA -0.019 4.325 4.340 0.006 0.000 0.233 126 L C 2.078 178.827 176.870 -0.202 0.000 1.144 126 L CA 0.665 55.318 54.840 -0.312 0.000 0.892 126 L CB -0.835 40.919 42.059 -0.508 0.000 1.039 126 L HN 0.409 nan 8.230 nan 0.000 0.442 127 T N -5.232 109.239 114.554 -0.138 0.000 3.044 127 T HA 0.025 4.379 4.350 0.006 0.000 0.250 127 T C 0.998 175.618 174.700 -0.134 0.000 1.081 127 T CA 0.203 62.221 62.100 -0.136 0.000 1.040 127 T CB -0.218 68.561 68.868 -0.149 0.000 0.962 127 T HN 0.286 nan 8.240 nan 0.000 0.506 128 T N -0.538 113.942 114.554 -0.122 0.000 2.902 128 T HA 0.369 4.723 4.350 0.006 0.000 0.280 128 T C 0.284 174.940 174.700 -0.074 0.000 0.992 128 T CA -0.700 61.340 62.100 -0.100 0.000 1.015 128 T CB 1.450 70.269 68.868 -0.082 0.000 1.044 128 T HN -0.040 nan 8.240 nan 0.000 0.520 129 D N 0.153 120.518 120.400 -0.059 0.000 2.277 129 D HA 0.207 4.851 4.640 0.006 0.000 0.209 129 D C 0.383 176.674 176.300 -0.014 0.000 0.970 129 D CA 0.786 54.756 54.000 -0.050 0.000 0.874 129 D CB 0.485 41.248 40.800 -0.063 0.000 0.982 129 D HN 0.498 nan 8.370 nan 0.000 0.504 130 I N 1.290 121.878 120.570 0.029 0.000 2.534 130 I HA 0.288 4.462 4.170 0.006 0.000 0.288 130 I C -0.876 175.326 176.117 0.142 0.000 1.077 130 I CA -0.481 60.894 61.300 0.126 0.000 1.051 130 I CB 2.788 40.814 38.000 0.043 0.000 1.234 130 I HN -0.314 nan 8.210 nan 0.000 0.425 131 I N 7.234 127.945 120.570 0.236 0.000 2.411 131 I HA 0.415 4.589 4.170 0.006 0.000 0.284 131 I C -0.708 175.380 176.117 -0.048 0.000 1.012 131 I CA -0.416 60.855 61.300 -0.049 0.000 1.119 131 I CB 1.218 39.054 38.000 -0.274 0.000 1.261 131 I HN 0.273 nan 8.210 nan 0.000 0.448 132 L N 5.924 127.155 121.223 0.012 0.000 2.325 132 L HA 0.884 5.228 4.340 0.006 0.000 0.278 132 L C -0.023 176.872 176.870 0.043 0.000 1.023 132 L CA -0.630 54.232 54.840 0.037 0.000 0.811 132 L CB 1.853 43.943 42.059 0.050 0.000 1.249 132 L HN 0.626 nan 8.230 nan 0.000 0.431 133 A N 1.334 124.186 122.820 0.053 0.000 2.414 133 A HA 0.699 5.023 4.320 0.006 0.000 0.306 133 A C -0.225 177.381 177.584 0.036 0.000 1.054 133 A CA -0.555 51.516 52.037 0.058 0.000 0.724 133 A CB 1.737 20.811 19.000 0.123 0.000 1.267 133 A HN 0.720 nan 8.150 nan 0.000 0.418 134 S N 1.019 116.735 115.700 0.027 0.000 2.593 134 S HA 0.190 4.664 4.470 0.006 0.000 0.269 134 S C 0.575 175.181 174.600 0.010 0.000 1.334 134 S CA 0.214 58.426 58.200 0.020 0.000 1.015 134 S CB 0.576 63.792 63.200 0.026 0.000 0.912 134 S HN 0.702 nan 8.310 nan 0.000 0.541 135 E N 1.389 121.592 120.200 0.006 0.000 2.209 135 E HA -0.191 4.163 4.350 0.006 0.000 0.196 135 E C 1.554 178.158 176.600 0.007 0.000 0.993 135 E CA 1.288 57.691 56.400 0.004 0.000 0.819 135 E CB -0.279 29.421 29.700 -0.001 0.000 0.745 135 E HN 0.819 nan 8.360 nan 0.000 0.477 136 N N 0.484 119.185 118.700 0.003 0.000 2.398 136 N HA -0.051 4.692 4.740 0.006 0.000 0.188 136 N C 0.078 175.574 175.510 -0.023 0.000 1.122 136 N CA 0.317 53.366 53.050 -0.002 0.000 0.866 136 N CB -0.014 38.475 38.487 0.004 0.000 0.970 136 N HN -0.166 nan 8.380 nan 0.000 0.462 137 T N 1.578 116.105 114.554 -0.046 0.000 2.930 137 T HA 0.314 4.668 4.350 0.006 0.000 0.306 137 T C 0.360 174.969 174.700 -0.152 0.000 1.045 137 T CA -0.319 61.691 62.100 -0.149 0.000 1.134 137 T CB 1.230 69.969 68.868 -0.215 0.000 0.961 137 T HN 0.223 nan 8.240 nan 0.000 0.545 138 V N 0.605 120.373 119.914 -0.245 0.000 3.040 138 V HA 0.876 5.000 4.120 0.006 0.000 0.312 138 V C -1.400 174.500 176.094 -0.322 0.000 1.115 138 V CA -1.301 60.918 62.300 -0.136 0.000 0.998 138 V CB 1.851 33.663 31.823 -0.018 0.000 1.042 138 V HN 0.697 nan 8.190 nan 0.000 0.433 139 F N 1.320 121.328 119.950 0.096 0.000 2.540 139 F HA 0.851 5.382 4.527 0.007 0.000 0.317 139 F C -0.004 175.857 175.800 0.102 0.000 1.104 139 F CA -0.225 57.857 58.000 0.136 0.000 0.913 139 F CB 2.143 41.273 39.000 0.216 0.000 1.170 139 F HN 0.797 nan 8.300 nan 0.000 0.450 140 Q N 1.457 121.388 119.800 0.219 0.000 2.479 140 Q HA 0.200 4.543 4.340 0.006 0.000 0.276 140 Q C -2.135 173.816 176.000 -0.080 0.000 0.989 140 Q CA -0.771 54.992 55.803 -0.067 0.000 0.864 140 Q CB 2.389 31.067 28.738 -0.099 0.000 1.444 140 Q HN 0.613 nan 8.270 nan 0.000 0.388 141 D N 3.583 123.790 120.400 -0.322 0.000 2.494 141 D HA 0.128 4.772 4.640 0.006 0.000 0.217 141 D C 0.592 176.809 176.300 -0.138 0.000 1.153 141 D CA 0.004 53.925 54.000 -0.132 0.000 0.954 141 D CB 0.434 41.161 40.800 -0.121 0.000 1.034 141 D HN 0.699 nan 8.370 nan 0.000 0.518 142 M N 4.489 124.031 119.600 -0.096 0.000 2.098 142 M HA 0.053 4.537 4.480 0.006 0.000 0.262 142 M C -1.037 175.216 176.300 -0.079 0.000 1.072 142 M CA 0.965 56.213 55.300 -0.086 0.000 1.133 142 M CB -0.394 32.177 32.600 -0.049 0.000 1.344 142 M HN 0.119 nan 8.290 nan 0.000 0.414 143 P HA -0.046 nan 4.420 nan 0.000 0.224 143 P C 0.489 177.695 177.300 -0.156 0.000 1.157 143 P CA 1.538 64.577 63.100 -0.101 0.000 0.799 143 P CB -0.300 31.337 31.700 -0.105 0.000 0.809 144 H N -0.293 118.770 119.070 -0.012 0.000 2.299 144 H HA -0.003 4.558 4.556 0.007 0.000 0.302 144 H C 1.698 176.990 175.328 -0.060 0.000 1.078 144 H CA 1.038 57.067 56.048 -0.030 0.000 1.323 144 H CB -0.722 29.011 29.762 -0.047 0.000 1.381 144 H HN -0.026 nan 8.280 nan 0.000 0.498 145 L N 0.792 122.039 121.223 0.040 0.000 2.552 145 L HA -0.045 4.299 4.340 0.006 0.000 0.227 145 L C 1.436 178.282 176.870 -0.039 0.000 1.146 145 L CA 0.733 55.565 54.840 -0.013 0.000 0.858 145 L CB -0.262 41.778 42.059 -0.032 0.000 0.969 145 L HN 0.265 nan 8.230 nan 0.000 0.451 146 N N -0.277 118.392 118.700 -0.051 0.000 2.216 146 N HA -0.039 4.705 4.740 0.006 0.000 0.183 146 N C 1.819 177.265 175.510 -0.107 0.000 1.017 146 N CA 1.311 54.318 53.050 -0.072 0.000 0.861 146 N CB -0.078 38.372 38.487 -0.061 0.000 0.986 146 N HN 0.318 nan 8.380 nan 0.000 0.428 147 A N -0.608 122.142 122.820 -0.116 0.000 2.132 147 A HA 0.422 4.746 4.320 0.006 0.000 0.213 147 A C 1.354 178.878 177.584 -0.099 0.000 1.154 147 A CA 0.872 52.816 52.037 -0.154 0.000 0.753 147 A CB -0.246 18.653 19.000 -0.168 0.000 0.826 147 A HN 0.294 nan 8.150 nan 0.000 0.469 148 G N -0.249 108.514 108.800 -0.062 0.000 2.149 148 G HA2 -0.187 3.777 3.960 0.006 0.000 0.235 148 G HA3 -0.187 3.777 3.960 0.006 0.000 0.235 148 G C 0.107 174.976 174.900 -0.052 0.000 1.018 148 G CA 0.331 45.400 45.100 -0.052 0.000 0.728 148 G HN 1.384 nan 8.290 nan 0.000 0.508 149 I N -2.930 117.622 120.570 -0.029 0.000 2.957 149 I HA 0.847 5.021 4.170 0.006 0.000 0.310 149 I C 0.463 176.562 176.117 -0.029 0.000 1.063 149 I CA -1.703 59.569 61.300 -0.047 0.000 1.033 149 I CB 1.942 39.908 38.000 -0.057 0.000 1.230 149 I HN -0.120 nan 8.210 nan 0.000 0.447 150 V N 3.495 123.347 119.914 -0.104 0.000 2.655 150 V HA 0.169 4.293 4.120 0.006 0.000 0.300 150 V C -1.834 174.092 176.094 -0.280 0.000 1.044 150 V CA -0.936 61.259 62.300 -0.174 0.000 1.095 150 V CB 0.425 32.120 31.823 -0.214 0.000 0.952 150 V HN 0.679 nan 8.190 nan 0.000 0.485 151 P HA 0.147 nan 4.420 nan 0.000 0.237 151 P C 0.617 177.630 177.300 -0.479 0.000 1.788 151 P CA 0.199 62.849 63.100 -0.751 0.000 1.061 151 P CB 0.137 31.607 31.700 -0.384 0.000 1.967 152 G N 1.730 110.273 108.800 -0.428 0.000 3.393 152 G HA2 -0.010 3.954 3.960 0.006 0.000 0.255 152 G HA3 -0.010 3.954 3.960 0.006 0.000 0.255 152 G C 0.456 175.290 174.900 -0.110 0.000 1.097 152 G CA -0.237 44.582 45.100 -0.468 0.000 0.780 152 G HN 0.320 nan 8.290 nan 0.000 0.540 153 D N -1.072 119.395 120.400 0.112 0.000 2.358 153 D HA 0.303 4.947 4.640 0.006 0.000 0.224 153 D C 1.550 178.050 176.300 0.333 0.000 1.123 153 D CA 0.181 54.354 54.000 0.289 0.000 0.833 153 D CB 0.001 41.030 40.800 0.381 0.000 0.946 153 D HN 0.324 nan 8.370 nan 0.000 0.505 154 G N -0.030 109.032 108.800 0.438 0.000 2.352 154 G HA2 -0.318 3.646 3.960 0.006 0.000 0.204 154 G HA3 -0.318 3.646 3.960 0.006 0.000 0.204 154 G C 1.204 176.192 174.900 0.147 0.000 1.004 154 G CA 0.242 45.465 45.100 0.206 0.000 0.648 154 G HN 0.645 nan 8.290 nan 0.000 0.491 155 V N 0.261 120.342 119.914 0.279 0.000 2.469 155 V HA -0.147 3.976 4.120 0.006 0.000 0.251 155 V C 2.522 178.782 176.094 0.277 0.000 1.064 155 V CA 2.673 65.177 62.300 0.339 0.000 1.066 155 V CB -1.211 30.870 31.823 0.431 0.000 0.667 155 V HN 0.826 nan 8.190 nan 0.000 0.461 156 H N 0.321 119.428 119.070 0.061 0.000 2.491 156 H HA 0.051 4.611 4.556 0.006 0.000 0.290 156 H C 1.920 177.261 175.328 0.023 0.000 1.050 156 H CA 1.880 57.935 56.048 0.011 0.000 1.309 156 H CB -0.380 29.347 29.762 -0.058 0.000 1.392 156 H HN 0.524 nan 8.280 nan 0.000 0.554 157 I N 0.085 120.383 120.570 -0.453 0.000 2.729 157 I HA -0.057 4.117 4.170 0.006 0.000 0.256 157 I C 2.434 178.447 176.117 -0.174 0.000 1.115 157 I CA 0.235 61.328 61.300 -0.345 0.000 1.446 157 I CB 0.112 37.862 38.000 -0.417 0.000 1.176 157 I HN 0.055 nan 8.210 nan 0.000 0.446 158 L N -0.921 120.205 121.223 -0.163 0.000 2.162 158 L HA -0.057 4.287 4.340 0.006 0.000 0.205 158 L C 2.294 178.998 176.870 -0.276 0.000 1.086 158 L CA 1.153 55.858 54.840 -0.226 0.000 0.778 158 L CB -0.423 41.473 42.059 -0.271 0.000 0.928 158 L HN 0.317 nan 8.230 nan 0.000 0.446 159 W N 0.880 122.119 121.300 -0.101 0.000 2.381 159 W HA -0.083 4.580 4.660 0.005 0.000 0.301 159 W C -0.439 175.992 176.519 -0.147 0.000 1.205 159 W CA 0.696 57.948 57.345 -0.155 0.000 1.285 159 W CB -1.416 27.993 29.460 -0.086 0.000 1.133 159 W HN 0.075 nan 8.180 nan 0.000 0.521 160 P HA -0.141 nan 4.420 nan 0.000 0.223 160 P C 1.570 178.846 177.300 -0.040 0.000 1.151 160 P CA 1.385 64.497 63.100 0.021 0.000 0.787 160 P CB -0.143 31.551 31.700 -0.010 0.000 0.788 161 L N -1.089 120.087 121.223 -0.080 0.000 2.056 161 L HA -0.136 4.208 4.340 0.006 0.000 0.207 161 L C 2.373 179.173 176.870 -0.116 0.000 1.078 161 L CA 1.529 56.307 54.840 -0.103 0.000 0.749 161 L CB -0.905 41.072 42.059 -0.136 0.000 0.901 161 L HN -0.025 nan 8.230 nan 0.000 0.433 162 A N -0.218 122.500 122.820 -0.170 0.000 1.873 162 A HA -0.109 4.215 4.320 0.006 0.000 0.215 162 A C 1.992 179.515 177.584 -0.103 0.000 1.186 162 A CA 1.278 53.192 52.037 -0.204 0.000 0.616 162 A CB -0.472 18.273 19.000 -0.424 0.000 0.823 162 A HN 0.403 nan 8.150 nan 0.000 0.442 163 L N -1.091 120.111 121.223 -0.034 0.000 2.607 163 L HA 0.346 4.689 4.340 0.006 0.000 0.228 163 L C 1.068 177.952 176.870 0.024 0.000 1.123 163 L CA 0.212 55.054 54.840 0.003 0.000 0.890 163 L CB -0.617 41.461 42.059 0.031 0.000 1.103 163 L HN 0.620 nan 8.230 nan 0.000 0.468 164 G N 0.223 109.026 108.800 0.006 0.000 2.733 164 G HA2 -0.251 3.713 3.960 0.006 0.000 0.686 164 G HA3 -0.251 3.713 3.960 0.006 0.000 0.686 164 G C -0.082 174.796 174.900 -0.035 0.000 1.373 164 G CA -0.641 44.471 45.100 0.021 0.000 0.838 164 G HN 0.050 nan 8.290 nan 0.000 0.588 165 L N 0.881 122.002 121.223 -0.170 0.000 2.650 165 L HA 0.176 4.520 4.340 0.006 0.000 0.235 165 L C 1.759 178.124 176.870 -0.841 0.000 1.149 165 L CA 0.591 55.174 54.840 -0.429 0.000 0.887 165 L CB -0.329 41.458 42.059 -0.454 0.000 1.021 165 L HN 0.653 nan 8.230 nan 0.000 0.441 166 Y N -2.026 118.322 120.300 0.080 0.000 2.453 166 Y HA 0.043 4.597 4.550 0.007 0.000 0.273 166 Y C 2.501 178.481 175.900 0.135 0.000 1.130 166 Y CA -0.125 58.031 58.100 0.092 0.000 1.271 166 Y CB -0.327 38.162 38.460 0.048 0.000 1.253 166 Y HN -0.133 nan 8.280 nan 0.000 0.512 167 R N 1.215 121.847 120.500 0.220 0.000 2.127 167 R HA -0.082 4.262 4.340 0.006 0.000 0.238 167 R C 2.148 178.598 176.300 0.250 0.000 1.134 167 R CA 1.662 57.886 56.100 0.206 0.000 0.975 167 R CB -1.127 29.248 30.300 0.126 0.000 0.865 167 R HN 0.479 nan 8.270 nan 0.000 0.447 168 G N -0.157 108.739 108.800 0.160 0.000 2.422 168 G HA2 -0.245 3.719 3.960 0.006 0.000 0.218 168 G HA3 -0.245 3.719 3.960 0.006 0.000 0.218 168 G C 1.405 176.442 174.900 0.229 0.000 1.146 168 G CA 0.671 45.877 45.100 0.176 0.000 0.769 168 G HN 0.341 nan 8.290 nan 0.000 0.547 169 R N -1.213 119.398 120.500 0.185 0.000 2.090 169 R HA 0.011 4.355 4.340 0.006 0.000 0.228 169 R C 2.277 178.782 176.300 0.341 0.000 1.110 169 R CA 0.949 57.181 56.100 0.220 0.000 0.973 169 R CB -0.512 29.927 30.300 0.230 0.000 0.869 169 R HN 0.481 nan 8.270 nan 0.000 0.440 170 Y N 0.846 121.278 120.300 0.221 0.000 2.128 170 Y HA -0.310 4.244 4.550 0.007 0.000 0.284 170 Y C 2.039 178.044 175.900 0.175 0.000 1.154 170 Y CA 1.725 59.944 58.100 0.199 0.000 1.149 170 Y CB -0.424 38.130 38.460 0.158 0.000 0.976 170 Y HN 0.022 nan 8.280 nan 0.000 0.505 171 F N 0.065 120.081 119.950 0.110 0.000 2.134 171 F HA -0.232 4.298 4.527 0.006 0.000 0.299 171 F C 1.759 177.444 175.800 -0.192 0.000 1.097 171 F CA 1.823 59.773 58.000 -0.084 0.000 1.264 171 F CB -0.430 38.508 39.000 -0.102 0.000 1.001 171 F HN 0.060 nan 8.300 nan 0.000 0.479 172 L N -1.324 119.866 121.223 -0.054 0.000 2.068 172 L HA -0.135 4.209 4.340 0.006 0.000 0.204 172 L C 2.395 179.111 176.870 -0.256 0.000 1.076 172 L CA 1.147 55.849 54.840 -0.231 0.000 0.753 172 L CB -0.834 41.142 42.059 -0.138 0.000 0.910 172 L HN 0.099 nan 8.230 nan 0.000 0.439 173 F N 0.286 120.147 119.950 -0.149 0.000 2.293 173 F HA -0.169 4.362 4.527 0.007 0.000 0.300 173 F C 2.557 178.220 175.800 -0.229 0.000 1.086 173 F CA 1.464 59.374 58.000 -0.149 0.000 1.375 173 F CB -0.025 38.917 39.000 -0.096 0.000 1.045 173 F HN 0.168 nan 8.300 nan 0.000 0.516 174 T N -3.137 111.310 114.554 -0.179 0.000 3.069 174 T HA 0.086 4.439 4.350 0.006 0.000 0.252 174 T C 0.603 175.118 174.700 -0.308 0.000 1.053 174 T CA -0.142 61.780 62.100 -0.297 0.000 0.964 174 T CB -0.135 68.390 68.868 -0.572 0.000 1.005 174 T HN 0.302 nan 8.240 nan 0.000 0.532 175 Q N 1.082 120.667 119.800 -0.359 0.000 2.435 175 Q HA -0.190 4.153 4.340 0.006 0.000 0.312 175 Q C -0.111 175.612 176.000 -0.462 0.000 1.333 175 Q CA 0.521 56.070 55.803 -0.423 0.000 0.883 175 Q CB -1.554 27.032 28.738 -0.254 0.000 1.170 175 Q HN 0.832 nan 8.270 nan 0.000 0.443 176 E N 1.267 121.120 120.200 -0.579 0.000 2.442 176 E HA 0.053 4.407 4.350 0.006 0.000 0.262 176 E C -0.179 176.226 176.600 -0.325 0.000 1.004 176 E CA 0.265 56.456 56.400 -0.349 0.000 0.928 176 E CB 0.651 30.283 29.700 -0.114 0.000 0.937 176 E HN 0.159 nan 8.360 nan 0.000 0.446 177 K N 4.971 125.322 120.400 -0.081 0.000 2.235 177 K HA 0.326 4.650 4.320 0.006 0.000 0.266 177 K C -1.092 175.593 176.600 0.142 0.000 0.980 177 K CA -0.571 55.728 56.287 0.020 0.000 0.849 177 K CB 0.688 33.187 32.500 -0.001 0.000 1.098 177 K HN 0.463 nan 8.250 nan 0.000 0.445 178 L N 3.800 125.173 121.223 0.249 0.000 2.317 178 L HA 0.365 4.709 4.340 0.006 0.000 0.281 178 L C 0.647 177.674 176.870 0.261 0.000 1.024 178 L CA -0.951 54.040 54.840 0.252 0.000 0.810 178 L CB 1.755 43.970 42.059 0.260 0.000 1.240 178 L HN 0.815 nan 8.230 nan 0.000 0.427 179 T N -0.823 113.846 114.554 0.192 0.000 2.788 179 T HA 0.309 4.663 4.350 0.006 0.000 0.287 179 T C 1.278 176.122 174.700 0.241 0.000 1.007 179 T CA -0.036 62.164 62.100 0.168 0.000 1.005 179 T CB 1.430 70.365 68.868 0.113 0.000 1.012 179 T HN 0.644 nan 8.240 nan 0.000 0.530 180 A N 0.338 123.276 122.820 0.196 0.000 1.908 180 A HA -0.131 4.193 4.320 0.006 0.000 0.218 180 A C 2.402 180.107 177.584 0.201 0.000 1.181 180 A CA 2.094 54.273 52.037 0.236 0.000 0.627 180 A CB -1.256 17.818 19.000 0.124 0.000 0.818 180 A HN 0.884 nan 8.150 nan 0.000 0.445 181 Q N -0.232 119.655 119.800 0.145 0.000 2.079 181 Q HA -0.173 4.171 4.340 0.006 0.000 0.200 181 Q C 2.142 178.257 176.000 0.193 0.000 0.974 181 Q CA 2.191 58.085 55.803 0.151 0.000 0.840 181 Q CB -0.433 28.362 28.738 0.095 0.000 0.898 181 Q HN 0.753 nan 8.270 nan 0.000 0.430 182 Q N -0.639 119.253 119.800 0.154 0.000 2.061 182 Q HA -0.157 4.187 4.340 0.006 0.000 0.204 182 Q C 2.036 178.100 176.000 0.107 0.000 0.984 182 Q CA 1.535 57.414 55.803 0.127 0.000 0.846 182 Q CB -0.335 28.477 28.738 0.124 0.000 0.902 182 Q HN 0.523 nan 8.270 nan 0.000 0.421 183 A N 0.098 122.995 122.820 0.128 0.000 1.972 183 A HA -0.220 4.103 4.320 0.006 0.000 0.219 183 A C 1.865 179.458 177.584 0.015 0.000 1.169 183 A CA 1.340 53.388 52.037 0.018 0.000 0.635 183 A CB -0.744 18.229 19.000 -0.045 0.000 0.810 183 A HN 0.541 nan 8.150 nan 0.000 0.446 184 Y N 0.879 121.172 120.300 -0.011 0.000 2.163 184 Y HA -0.152 4.402 4.550 0.006 0.000 0.288 184 Y C 2.100 177.999 175.900 -0.001 0.000 1.136 184 Y CA 2.136 60.227 58.100 -0.014 0.000 1.147 184 Y CB -0.357 38.113 38.460 0.017 0.000 0.987 184 Y HN 0.462 nan 8.280 nan 0.000 0.509 185 E N 0.093 120.275 120.200 -0.030 0.000 2.204 185 E HA -0.149 4.205 4.350 0.006 0.000 0.195 185 E C 1.654 178.180 176.600 -0.122 0.000 0.990 185 E CA 1.186 57.518 56.400 -0.113 0.000 0.821 185 E CB -0.186 29.525 29.700 0.020 0.000 0.750 185 E HN 0.492 nan 8.360 nan 0.000 0.477 186 L N 0.695 121.867 121.223 -0.086 0.000 2.611 186 L HA 0.097 4.441 4.340 0.006 0.000 0.229 186 L C 0.151 176.956 176.870 -0.109 0.000 1.137 186 L CA -0.130 54.662 54.840 -0.079 0.000 0.901 186 L CB -0.057 41.971 42.059 -0.052 0.000 1.098 186 L HN 0.124 nan 8.230 nan 0.000 0.456 187 N N -1.614 116.997 118.700 -0.148 0.000 2.828 187 N HA -0.176 4.568 4.740 0.006 0.000 0.248 187 N C 1.012 176.483 175.510 -0.065 0.000 1.044 187 N CA 0.989 53.978 53.050 -0.100 0.000 0.851 187 N CB -1.331 37.109 38.487 -0.078 0.000 1.136 187 N HN 0.177 nan 8.380 nan 0.000 0.572 188 V N -0.117 119.677 119.914 -0.199 0.000 2.331 188 V HA 0.014 4.137 4.120 0.006 0.000 0.242 188 V C 1.341 177.081 176.094 -0.589 0.000 1.034 188 V CA 1.142 63.230 62.300 -0.353 0.000 1.027 188 V CB 0.191 31.753 31.823 -0.436 0.000 0.667 188 V HN 0.101 nan 8.190 nan 0.000 0.457 189 V N 0.333 119.993 119.914 -0.424 0.000 2.546 189 V HA 0.198 4.322 4.120 0.006 0.000 0.284 189 V C 0.844 176.769 176.094 -0.281 0.000 1.050 189 V CA -0.005 62.076 62.300 -0.365 0.000 0.981 189 V CB 0.974 32.798 31.823 0.001 0.000 0.990 189 V HN 0.556 nan 8.190 nan 0.000 0.474 190 H N 1.690 120.833 119.070 0.122 0.000 2.604 190 H HA 0.348 4.908 4.556 0.007 0.000 0.273 190 H C 0.049 175.530 175.328 0.255 0.000 0.971 190 H CA 0.038 56.176 56.048 0.151 0.000 1.249 190 H CB 0.743 30.534 29.762 0.047 0.000 1.449 190 H HN 0.615 nan 8.280 nan 0.000 0.512 191 E N 0.862 121.192 120.200 0.217 0.000 2.321 191 E HA 0.373 4.726 4.350 0.006 0.000 0.278 191 E C -1.416 175.187 176.600 0.004 0.000 0.902 191 E CA -0.653 55.802 56.400 0.092 0.000 0.758 191 E CB 3.529 33.277 29.700 0.080 0.000 1.213 191 E HN -0.130 nan 8.360 nan 0.000 0.426 192 V N 3.785 123.624 119.914 -0.125 0.000 2.398 192 V HA 0.383 4.507 4.120 0.006 0.000 0.286 192 V C -0.492 175.562 176.094 -0.067 0.000 1.026 192 V CA -0.676 61.569 62.300 -0.092 0.000 0.868 192 V CB 1.048 32.775 31.823 -0.160 0.000 0.982 192 V HN 0.483 nan 8.190 nan 0.000 0.443 193 L N 6.039 127.250 121.223 -0.021 0.000 2.341 193 L HA 0.628 4.972 4.340 0.006 0.000 0.267 193 L C -2.540 174.329 176.870 -0.000 0.000 1.009 193 L CA -2.141 52.695 54.840 -0.006 0.000 0.819 193 L CB 2.282 44.352 42.059 0.017 0.000 1.323 193 L HN 0.371 nan 8.230 nan 0.000 0.425 194 P HA 0.084 nan 4.420 nan 0.000 0.267 194 P C 0.495 177.804 177.300 0.015 0.000 1.200 194 P CA -0.031 63.073 63.100 0.006 0.000 0.772 194 P CB 0.575 32.278 31.700 0.005 0.000 0.855 195 Q N 0.874 120.684 119.800 0.016 0.000 2.133 195 Q HA -0.176 4.167 4.340 0.006 0.000 0.208 195 Q C 1.609 177.625 176.000 0.025 0.000 0.991 195 Q CA 1.942 57.759 55.803 0.023 0.000 0.867 195 Q CB -0.502 28.248 28.738 0.020 0.000 0.911 195 Q HN 0.473 nan 8.270 nan 0.000 0.417 196 S N -0.084 115.627 115.700 0.018 0.000 2.515 196 S HA -0.001 4.473 4.470 0.006 0.000 0.231 196 S C 1.222 175.835 174.600 0.022 0.000 0.987 196 S CA 0.641 58.851 58.200 0.016 0.000 0.936 196 S CB 0.211 63.416 63.200 0.009 0.000 0.766 196 S HN 0.193 nan 8.310 nan 0.000 0.528 197 K N 0.451 120.868 120.400 0.028 0.000 2.373 197 K HA 0.317 4.641 4.320 0.006 0.000 0.200 197 K C 1.474 178.107 176.600 0.054 0.000 1.054 197 K CA -0.115 56.193 56.287 0.036 0.000 1.065 197 K CB -0.271 32.245 32.500 0.027 0.000 0.886 197 K HN 0.245 nan 8.250 nan 0.000 0.546 198 L N 1.130 122.387 121.223 0.057 0.000 1.989 198 L HA -0.132 4.212 4.340 0.006 0.000 0.211 198 L C 1.880 178.814 176.870 0.106 0.000 1.071 198 L CA 1.843 56.727 54.840 0.072 0.000 0.749 198 L CB -0.328 41.773 42.059 0.070 0.000 0.890 198 L HN 0.018 nan 8.230 nan 0.000 0.431 199 M N -0.828 118.848 119.600 0.127 0.000 2.200 199 M HA -0.112 4.371 4.480 0.006 0.000 0.265 199 M C 2.177 178.646 176.300 0.281 0.000 1.066 199 M CA 1.287 56.715 55.300 0.213 0.000 1.127 199 M CB -1.203 31.517 32.600 0.200 0.000 1.379 199 M HN 0.372 nan 8.290 nan 0.000 0.420 200 E N -0.188 120.112 120.200 0.167 0.000 2.085 200 E HA -0.237 4.117 4.350 0.006 0.000 0.194 200 E C 2.165 178.872 176.600 0.178 0.000 0.994 200 E CA 1.135 57.628 56.400 0.154 0.000 0.801 200 E CB -0.156 29.589 29.700 0.076 0.000 0.743 200 E HN 0.229 nan 8.360 nan 0.000 0.453 201 R N 1.126 121.705 120.500 0.131 0.000 2.092 201 R HA -0.044 4.300 4.340 0.006 0.000 0.231 201 R C 1.994 178.359 176.300 0.108 0.000 1.119 201 R CA 1.526 57.689 56.100 0.105 0.000 0.970 201 R CB -0.683 29.660 30.300 0.073 0.000 0.864 201 R HN 0.134 nan 8.270 nan 0.000 0.440 202 A N -0.576 122.312 122.820 0.114 0.000 1.883 202 A HA -0.175 4.149 4.320 0.006 0.000 0.217 202 A C 2.067 179.643 177.584 -0.014 0.000 1.186 202 A CA 1.565 53.623 52.037 0.034 0.000 0.624 202 A CB -1.141 17.867 19.000 0.012 0.000 0.822 202 A HN 0.571 nan 8.150 nan 0.000 0.444 203 W N 0.076 121.399 121.300 0.038 0.000 2.402 203 W HA -0.033 4.629 4.660 0.005 0.000 0.286 203 W C 2.339 178.878 176.519 0.035 0.000 1.221 203 W CA 1.255 58.625 57.345 0.041 0.000 1.257 203 W CB -0.142 29.344 29.460 0.044 0.000 1.120 203 W HN 0.454 nan 8.180 nan 0.000 0.551 204 E N 0.279 120.614 120.200 0.227 0.000 2.023 204 E HA -0.254 4.100 4.350 0.006 0.000 0.196 204 E C 2.009 178.659 176.600 0.082 0.000 1.003 204 E CA 1.864 58.346 56.400 0.137 0.000 0.809 204 E CB -0.587 29.174 29.700 0.102 0.000 0.755 204 E HN 0.270 nan 8.360 nan 0.000 0.449 205 I N 1.002 121.603 120.570 0.052 0.000 2.208 205 I HA -0.290 3.884 4.170 0.006 0.000 0.245 205 I C 2.581 178.691 176.117 -0.011 0.000 1.097 205 I CA 0.953 62.263 61.300 0.016 0.000 1.363 205 I CB -0.382 37.622 38.000 0.007 0.000 1.051 205 I HN 0.106 nan 8.210 nan 0.000 0.413 206 A N 0.909 123.700 122.820 -0.049 0.000 1.908 206 A HA -0.220 4.104 4.320 0.006 0.000 0.218 206 A C 2.403 179.973 177.584 -0.023 0.000 1.181 206 A CA 1.573 53.550 52.037 -0.100 0.000 0.627 206 A CB -0.590 18.243 19.000 -0.278 0.000 0.818 206 A HN 0.326 nan 8.150 nan 0.000 0.445 207 R N -1.089 119.441 120.500 0.050 0.000 2.096 207 R HA -0.080 4.264 4.340 0.006 0.000 0.235 207 R C 2.253 178.581 176.300 0.046 0.000 1.127 207 R CA 1.719 57.868 56.100 0.082 0.000 0.968 207 R CB -0.678 29.703 30.300 0.135 0.000 0.861 207 R HN 0.541 nan 8.270 nan 0.000 0.440 208 T N 1.632 116.207 114.554 0.034 0.000 2.746 208 T HA -0.089 4.265 4.350 0.006 0.000 0.267 208 T C 1.875 176.579 174.700 0.006 0.000 1.039 208 T CA 0.997 63.109 62.100 0.020 0.000 1.142 208 T CB -0.125 68.754 68.868 0.018 0.000 0.866 208 T HN 0.130 nan 8.240 nan 0.000 0.444 209 L N 0.736 121.955 121.223 -0.006 0.000 2.083 209 L HA -0.070 4.273 4.340 0.006 0.000 0.209 209 L C 2.911 179.772 176.870 -0.015 0.000 1.083 209 L CA 1.077 55.906 54.840 -0.018 0.000 0.752 209 L CB -0.557 41.481 42.059 -0.035 0.000 0.899 209 L HN 0.244 nan 8.230 nan 0.000 0.433 210 A N -0.199 122.617 122.820 -0.007 0.000 2.121 210 A HA -0.173 4.151 4.320 0.006 0.000 0.218 210 A C 2.163 179.751 177.584 0.005 0.000 1.154 210 A CA 1.192 53.230 52.037 0.000 0.000 0.679 210 A CB -0.301 18.711 19.000 0.020 0.000 0.795 210 A HN 0.348 nan 8.150 nan 0.000 0.458 211 K N -0.070 120.335 120.400 0.007 0.000 2.365 211 K HA -0.016 4.308 4.320 0.006 0.000 0.199 211 K C 0.380 176.978 176.600 -0.004 0.000 1.045 211 K CA 0.310 56.600 56.287 0.006 0.000 0.962 211 K CB 0.026 32.532 32.500 0.010 0.000 0.759 211 K HN 0.454 nan 8.250 nan 0.000 0.469 212 Q N 1.156 120.949 119.800 -0.011 0.000 2.421 212 Q HA 0.112 4.456 4.340 0.006 0.000 0.255 212 Q C -2.302 173.682 176.000 -0.026 0.000 1.013 212 Q CA -1.776 54.016 55.803 -0.019 0.000 0.895 212 Q CB -0.126 28.597 28.738 -0.025 0.000 1.271 212 Q HN -0.007 nan 8.270 nan 0.000 0.460 213 P HA -0.007 nan 4.420 nan 0.000 0.266 213 P C 0.498 177.759 177.300 -0.066 0.000 1.195 213 P CA 0.296 63.369 63.100 -0.044 0.000 0.768 213 P CB 0.444 32.116 31.700 -0.046 0.000 0.838 214 T N 1.917 116.427 114.554 -0.073 0.000 2.684 214 T HA -0.140 4.214 4.350 0.006 0.000 0.267 214 T C 1.689 176.291 174.700 -0.162 0.000 1.036 214 T CA 1.348 63.392 62.100 -0.094 0.000 1.148 214 T CB -0.570 68.250 68.868 -0.080 0.000 0.863 214 T HN 0.329 nan 8.240 nan 0.000 0.436 215 L N 0.955 122.048 121.223 -0.216 0.000 2.201 215 L HA -0.055 4.288 4.340 0.006 0.000 0.212 215 L C 2.581 179.233 176.870 -0.363 0.000 1.105 215 L CA 0.839 55.426 54.840 -0.422 0.000 0.775 215 L CB -0.493 41.300 42.059 -0.443 0.000 0.913 215 L HN 0.245 nan 8.230 nan 0.000 0.440 216 N N 0.465 119.064 118.700 -0.169 0.000 2.188 216 N HA -0.140 4.604 4.740 0.006 0.000 0.184 216 N C 1.868 177.342 175.510 -0.060 0.000 1.018 216 N CA 1.146 54.149 53.050 -0.078 0.000 0.858 216 N CB -0.071 38.392 38.487 -0.041 0.000 0.989 216 N HN 0.184 nan 8.380 nan 0.000 0.426 217 L N 0.095 121.271 121.223 -0.077 0.000 2.017 217 L HA -0.138 4.206 4.340 0.006 0.000 0.208 217 L C 2.463 179.304 176.870 -0.049 0.000 1.073 217 L CA 1.205 56.011 54.840 -0.056 0.000 0.745 217 L CB -0.299 41.725 42.059 -0.058 0.000 0.894 217 L HN 0.187 nan 8.230 nan 0.000 0.432 218 R N -1.020 119.423 120.500 -0.095 0.000 2.066 218 R HA -0.135 4.209 4.340 0.006 0.000 0.232 218 R C 2.232 178.605 176.300 0.122 0.000 1.131 218 R CA 1.555 57.626 56.100 -0.049 0.000 0.955 218 R CB -0.422 29.786 30.300 -0.153 0.000 0.851 218 R HN 0.395 nan 8.270 nan 0.000 0.432 219 Y N -0.131 120.148 120.300 -0.034 0.000 2.457 219 Y HA -0.053 4.501 4.550 0.006 0.000 0.292 219 Y C 2.337 178.214 175.900 -0.038 0.000 1.125 219 Y CA 0.217 58.296 58.100 -0.034 0.000 1.254 219 Y CB 0.229 38.672 38.460 -0.028 0.000 1.012 219 Y HN 0.091 nan 8.280 nan 0.000 0.555 220 T N 0.009 114.629 114.554 0.111 0.000 2.777 220 T HA -0.181 4.173 4.350 0.006 0.000 0.266 220 T C 1.849 176.558 174.700 0.016 0.000 1.040 220 T CA 1.348 63.472 62.100 0.041 0.000 1.141 220 T CB -0.216 68.658 68.868 0.010 0.000 0.868 220 T HN 0.178 nan 8.240 nan 0.000 0.444 221 R N 1.319 121.827 120.500 0.014 0.000 2.091 221 R HA -0.064 4.280 4.340 0.006 0.000 0.238 221 R C 2.151 178.447 176.300 -0.008 0.000 1.136 221 R CA 1.449 57.543 56.100 -0.010 0.000 0.959 221 R CB -1.161 29.128 30.300 -0.018 0.000 0.856 221 R HN 0.243 nan 8.270 nan 0.000 0.437 222 V N 0.890 120.820 119.914 0.026 0.000 2.287 222 V HA -0.244 3.880 4.120 0.006 0.000 0.248 222 V C 2.403 178.478 176.094 -0.032 0.000 1.053 222 V CA 2.096 64.394 62.300 -0.004 0.000 1.027 222 V CB -1.061 30.760 31.823 -0.003 0.000 0.646 222 V HN 0.594 nan 8.190 nan 0.000 0.447 223 A N -0.576 122.231 122.820 -0.021 0.000 1.933 223 A HA -0.119 4.205 4.320 0.006 0.000 0.218 223 A C 2.027 179.587 177.584 -0.040 0.000 1.175 223 A CA 1.471 53.486 52.037 -0.035 0.000 0.628 223 A CB -0.383 18.604 19.000 -0.023 0.000 0.814 223 A HN 0.421 nan 8.150 nan 0.000 0.444 224 L N 0.145 121.345 121.223 -0.038 0.000 2.558 224 L HA 0.015 4.359 4.340 0.006 0.000 0.225 224 L C 1.981 178.816 176.870 -0.058 0.000 1.128 224 L CA 1.935 56.746 54.840 -0.049 0.000 0.868 224 L CB -0.994 41.034 42.059 -0.051 0.000 1.006 224 L HN 0.687 nan 8.230 nan 0.000 0.454 225 T N -5.766 108.753 114.554 -0.057 0.000 3.040 225 T HA -0.004 4.350 4.350 0.006 0.000 0.266 225 T C 1.438 176.100 174.700 -0.063 0.000 1.005 225 T CA -0.076 61.985 62.100 -0.066 0.000 0.906 225 T CB 0.474 69.299 68.868 -0.071 0.000 1.082 225 T HN 0.167 nan 8.240 nan 0.000 0.531 226 Q N 1.667 121.433 119.800 -0.057 0.000 2.030 226 Q HA -0.172 4.172 4.340 0.006 0.000 0.204 226 Q C 2.514 178.482 176.000 -0.053 0.000 0.986 226 Q CA 1.529 57.299 55.803 -0.055 0.000 0.843 226 Q CB -0.142 28.565 28.738 -0.053 0.000 0.904 226 Q HN 0.590 nan 8.270 nan 0.000 0.420 227 R N -0.132 120.337 120.500 -0.052 0.000 2.075 227 R HA -0.161 4.183 4.340 0.006 0.000 0.232 227 R C 2.421 178.687 176.300 -0.057 0.000 1.126 227 R CA 1.242 57.312 56.100 -0.050 0.000 0.963 227 R CB -0.364 29.907 30.300 -0.049 0.000 0.858 227 R HN 0.365 nan 8.270 nan 0.000 0.435 228 L N 1.571 122.754 121.223 -0.067 0.000 2.012 228 L HA -0.182 4.161 4.340 0.006 0.000 0.210 228 L C 1.847 178.673 176.870 -0.073 0.000 1.073 228 L CA 1.953 56.746 54.840 -0.078 0.000 0.748 228 L CB -0.343 41.664 42.059 -0.088 0.000 0.891 228 L HN 0.104 nan 8.230 nan 0.000 0.431 229 K N -0.876 119.484 120.400 -0.067 0.000 2.063 229 K HA -0.227 4.096 4.320 0.006 0.000 0.208 229 K C 2.282 178.852 176.600 -0.050 0.000 1.048 229 K CA 1.761 58.011 56.287 -0.062 0.000 0.928 229 K CB -0.319 32.145 32.500 -0.060 0.000 0.713 229 K HN 0.324 nan 8.250 nan 0.000 0.442 230 R N 1.348 121.821 120.500 -0.045 0.000 2.083 230 R HA -0.138 4.206 4.340 0.006 0.000 0.237 230 R C 2.152 178.432 176.300 -0.033 0.000 1.137 230 R CA 1.329 57.408 56.100 -0.034 0.000 0.951 230 R CB -0.313 29.968 30.300 -0.032 0.000 0.851 230 R HN 0.127 nan 8.270 nan 0.000 0.434 231 L N 0.296 121.492 121.223 -0.044 0.000 2.046 231 L HA -0.164 4.180 4.340 0.006 0.000 0.208 231 L C 2.512 179.349 176.870 -0.056 0.000 1.077 231 L CA 1.010 55.820 54.840 -0.050 0.000 0.747 231 L CB -0.387 41.632 42.059 -0.066 0.000 0.896 231 L HN 0.097 nan 8.230 nan 0.000 0.432 232 V N 0.151 120.028 119.914 -0.061 0.000 2.307 232 V HA -0.295 3.829 4.120 0.006 0.000 0.245 232 V C 2.235 178.316 176.094 -0.022 0.000 1.045 232 V CA 2.203 64.469 62.300 -0.057 0.000 1.024 232 V CB -0.742 31.046 31.823 -0.059 0.000 0.651 232 V HN 0.518 nan 8.190 nan 0.000 0.449 233 N N 0.309 118.997 118.700 -0.020 0.000 2.094 233 N HA -0.267 4.477 4.740 0.006 0.000 0.191 233 N C 1.908 177.433 175.510 0.025 0.000 1.023 233 N CA 1.955 55.003 53.050 -0.003 0.000 0.857 233 N CB -0.226 38.254 38.487 -0.013 0.000 1.013 233 N HN 0.611 nan 8.380 nan 0.000 0.426 234 E N -1.411 118.802 120.200 0.021 0.000 2.097 234 E HA -0.154 4.199 4.350 0.006 0.000 0.196 234 E C 1.366 178.028 176.600 0.103 0.000 1.000 234 E CA 1.500 57.927 56.400 0.045 0.000 0.804 234 E CB -0.314 29.403 29.700 0.028 0.000 0.740 234 E HN 0.524 nan 8.360 nan 0.000 0.454 235 G N -0.352 108.514 108.800 0.109 0.000 3.079 235 G HA2 -0.001 3.963 3.960 0.006 0.000 0.233 235 G HA3 -0.001 3.963 3.960 0.006 0.000 0.233 235 G C 1.174 176.283 174.900 0.348 0.000 1.062 235 G CA 0.039 45.278 45.100 0.231 0.000 0.809 235 G HN 0.238 nan 8.290 nan 0.000 0.535 236 I N 2.006 122.703 120.570 0.212 0.000 2.202 236 I HA 0.122 4.295 4.170 0.006 0.000 0.242 236 I C 2.599 178.857 176.117 0.235 0.000 1.091 236 I CA 1.836 63.277 61.300 0.235 0.000 1.368 236 I CB -0.493 37.571 38.000 0.106 0.000 1.058 236 I HN 0.047 nan 8.210 nan 0.000 0.410 237 G N -0.787 108.131 108.800 0.197 0.000 2.418 237 G HA2 -0.328 3.636 3.960 0.006 0.000 0.217 237 G HA3 -0.328 3.636 3.960 0.006 0.000 0.217 237 G C 1.726 176.904 174.900 0.463 0.000 1.158 237 G CA 0.928 46.192 45.100 0.273 0.000 0.771 237 G HN 0.437 nan 8.290 nan 0.000 0.545 238 Y N 2.282 122.715 120.300 0.221 0.000 2.200 238 Y HA -0.005 4.549 4.550 0.006 0.000 0.290 238 Y C 2.718 178.698 175.900 0.134 0.000 1.137 238 Y CA 0.923 59.129 58.100 0.177 0.000 1.163 238 Y CB -0.801 37.742 38.460 0.139 0.000 0.988 238 Y HN 0.123 nan 8.280 nan 0.000 0.518 239 G N 0.166 109.045 108.800 0.132 0.000 2.440 239 G HA2 -0.242 3.722 3.960 0.006 0.000 0.218 239 G HA3 -0.242 3.722 3.960 0.006 0.000 0.218 239 G C 1.790 176.677 174.900 -0.021 0.000 1.154 239 G CA 1.149 46.082 45.100 -0.279 0.000 0.767 239 G HN 0.446 nan 8.290 nan 0.000 0.552 240 L N 0.466 121.839 121.223 0.251 0.000 2.156 240 L HA 0.099 4.443 4.340 0.006 0.000 0.208 240 L C 3.316 180.579 176.870 0.655 0.000 1.095 240 L CA 0.699 55.848 54.840 0.515 0.000 0.770 240 L CB -0.217 42.172 42.059 0.549 0.000 0.914 240 L HN 0.303 nan 8.230 nan 0.000 0.439 241 A N 0.285 123.407 122.820 0.505 0.000 1.873 241 A HA -0.127 4.197 4.320 0.006 0.000 0.215 241 A C 2.212 179.863 177.584 0.112 0.000 1.186 241 A CA 1.194 53.409 52.037 0.297 0.000 0.616 241 A CB -0.631 18.519 19.000 0.250 0.000 0.823 241 A HN 0.319 nan 8.150 nan 0.000 0.442 242 L N -0.684 120.564 121.223 0.042 0.000 2.042 242 L HA -0.227 4.116 4.340 0.006 0.000 0.210 242 L C 2.638 179.418 176.870 -0.150 0.000 1.076 242 L CA 1.895 56.678 54.840 -0.094 0.000 0.749 242 L CB -0.549 41.373 42.059 -0.227 0.000 0.893 242 L HN 0.589 nan 8.230 nan 0.000 0.432 243 E N 0.325 120.450 120.200 -0.125 0.000 2.085 243 E HA -0.204 4.149 4.350 0.006 0.000 0.194 243 E C 2.208 178.440 176.600 -0.613 0.000 0.994 243 E CA 1.238 57.501 56.400 -0.228 0.000 0.801 243 E CB -0.196 29.507 29.700 0.004 0.000 0.743 243 E HN 0.462 nan 8.360 nan 0.000 0.453 244 G N 1.242 109.559 108.800 -0.804 0.000 2.446 244 G HA2 -0.261 3.703 3.960 0.006 0.000 0.217 244 G HA3 -0.261 3.703 3.960 0.006 0.000 0.217 244 G C 1.584 176.104 174.900 -0.634 0.000 1.168 244 G CA 1.073 45.304 45.100 -1.448 0.000 0.771 244 G HN 0.270 nan 8.290 nan 0.000 0.551 245 I N 1.584 121.956 120.570 -0.330 0.000 2.226 245 I HA -0.195 3.979 4.170 0.006 0.000 0.245 245 I C 3.215 179.211 176.117 -0.202 0.000 1.100 245 I CA 1.763 62.944 61.300 -0.198 0.000 1.374 245 I CB -0.622 37.312 38.000 -0.110 0.000 1.057 245 I HN 0.333 nan 8.210 nan 0.000 0.413 246 T N -0.726 113.692 114.554 -0.226 0.000 2.833 246 T HA -0.092 4.261 4.350 0.006 0.000 0.269 246 T C 1.977 176.553 174.700 -0.205 0.000 1.054 246 T CA 0.976 62.966 62.100 -0.184 0.000 1.135 246 T CB -0.458 68.315 68.868 -0.158 0.000 0.869 246 T HN 0.353 nan 8.240 nan 0.000 0.466 247 A N 1.706 124.334 122.820 -0.319 0.000 1.898 247 A HA -0.020 4.304 4.320 0.006 0.000 0.216 247 A C 2.649 180.126 177.584 -0.178 0.000 1.181 247 A CA 2.039 53.909 52.037 -0.278 0.000 0.620 247 A CB -1.514 17.218 19.000 -0.446 0.000 0.819 247 A HN 0.524 nan 8.150 nan 0.000 0.442 248 T N -0.192 114.250 114.554 -0.185 0.000 2.720 248 T HA -0.175 4.179 4.350 0.006 0.000 0.268 248 T C 1.617 176.269 174.700 -0.080 0.000 1.037 248 T CA 1.868 63.906 62.100 -0.103 0.000 1.144 248 T CB -0.435 68.379 68.868 -0.090 0.000 0.864 248 T HN 0.634 nan 8.240 nan 0.000 0.444 249 D N 0.525 120.870 120.400 -0.092 0.000 2.310 249 D HA 0.004 4.648 4.640 0.006 0.000 0.212 249 D C 1.817 178.081 176.300 -0.061 0.000 0.965 249 D CA 0.396 54.355 54.000 -0.069 0.000 0.879 249 D CB -0.323 40.435 40.800 -0.070 0.000 0.921 249 D HN 0.330 nan 8.370 nan 0.000 0.510 250 L N -0.266 120.915 121.223 -0.071 0.000 2.265 250 L HA -0.059 4.284 4.340 0.006 0.000 0.215 250 L C 2.263 179.105 176.870 -0.046 0.000 1.117 250 L CA 0.716 55.520 54.840 -0.061 0.000 0.782 250 L CB -0.211 41.806 42.059 -0.070 0.000 0.914 250 L HN 0.024 nan 8.230 nan 0.000 0.441 251 R N -0.138 120.338 120.500 -0.041 0.000 2.235 251 R HA -0.079 4.265 4.340 0.006 0.000 0.213 251 R C 1.243 177.527 176.300 -0.026 0.000 1.059 251 R CA 0.857 56.940 56.100 -0.029 0.000 0.997 251 R CB -0.310 29.977 30.300 -0.022 0.000 0.884 251 R HN 0.459 nan 8.270 nan 0.000 0.462 252 N N -0.208 118.474 118.700 -0.030 0.000 2.383 252 N HA 0.038 4.782 4.740 0.006 0.000 0.192 252 N C 0.170 175.664 175.510 -0.026 0.000 1.141 252 N CA 0.650 53.684 53.050 -0.026 0.000 0.851 252 N CB 0.800 39.270 38.487 -0.027 0.000 0.976 252 N HN 0.288 nan 8.380 nan 0.000 0.465 253 T N 0.000 114.537 114.554 -0.028 0.000 3.816 253 T HA 0.000 4.354 4.350 0.006 0.000 0.228 253 T CA 0.000 nan 62.100 nan 0.000 1.349 253 T CB 0.000 nan 68.868 nan 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658