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_B DATA FIRST_RESID 5 DATA SEQUENCE QPEYFTKYEN LHFHRDENGI LEVRMHTNGS SLVFTGKTHR EFPDAFYDIS DATA SEQUENCE RDRDNRVVIL TGSGDAWMAE IDFPSLGDVT NPREWDKTYW EGKKVLQNLL DATA SEQUENCE DIEVPVISAV NGAALLHSEY ILTTDIILAS ENTVFQDMPH LNAGIVPGDG DATA SEQUENCE VHILWPLALG LYRGRYFLFT QEKLTAQQAY ELNVVHEVLP QSKLMERAWE DATA SEQUENCE IARTLAKQPT LNLRYTRVAL TQRLKRLVNE GIGYGLALEG ITATDLRNT 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.633 176.000 -0.611 0.000 1.003 5 Q CA 0.000 55.508 55.803 -0.492 0.000 1.022 5 Q CB 0.000 28.462 28.738 -0.460 0.000 1.108 6 P HA 0.087 nan 4.420 nan 0.000 0.269 6 P C 0.229 177.166 177.300 -0.605 0.000 1.209 6 P CA -0.233 62.410 63.100 -0.762 0.000 0.776 6 P CB 0.646 31.714 31.700 -1.054 0.000 0.876 7 E N 1.222 121.248 120.200 -0.290 0.000 2.097 7 E HA -0.230 4.120 4.350 -0.001 0.000 0.196 7 E C 1.765 178.274 176.600 -0.152 0.000 1.000 7 E CA 1.666 57.966 56.400 -0.167 0.000 0.804 7 E CB -0.717 28.944 29.700 -0.066 0.000 0.740 7 E HN 0.747 nan 8.360 nan 0.000 0.454 8 Y N -0.892 119.346 120.300 -0.103 0.000 2.483 8 Y HA -0.094 4.455 4.550 -0.002 0.000 0.291 8 Y C 1.934 177.718 175.900 -0.195 0.000 1.143 8 Y CA 0.364 58.417 58.100 -0.077 0.000 1.289 8 Y CB -0.720 37.769 38.460 0.048 0.000 0.983 8 Y HN -0.192 nan 8.280 nan 0.000 0.556 9 F N 1.937 121.313 119.950 -0.956 0.000 2.307 9 F HA -0.134 4.393 4.527 0.001 0.000 0.301 9 F C 1.955 177.591 175.800 -0.273 0.000 1.076 9 F CA 1.266 58.735 58.000 -0.886 0.000 1.383 9 F CB -1.012 37.662 39.000 -0.542 0.000 1.055 9 F HN 0.342 nan 8.300 nan 0.000 0.526 10 T N -4.292 110.265 114.554 0.004 0.000 3.200 10 T HA 0.159 4.509 4.350 -0.001 0.000 0.284 10 T C 1.350 176.055 174.700 0.008 0.000 1.009 10 T CA -0.365 61.771 62.100 0.060 0.000 0.907 10 T CB 0.113 69.003 68.868 0.036 0.000 1.120 10 T HN 0.161 nan 8.240 nan 0.000 0.534 11 K N 0.544 120.899 120.400 -0.074 0.000 2.379 11 K HA 0.182 4.501 4.320 -0.001 0.000 0.194 11 K C -0.831 175.501 176.600 -0.447 0.000 1.031 11 K CA 0.083 56.174 56.287 -0.328 0.000 1.037 11 K CB 0.314 32.483 32.500 -0.551 0.000 0.824 11 K HN 0.468 nan 8.250 nan 0.000 0.516 12 Y N 1.241 121.650 120.300 0.182 0.000 2.338 12 Y HA 0.102 4.651 4.550 -0.001 0.000 0.328 12 Y C 0.708 176.712 175.900 0.172 0.000 0.965 12 Y CA -0.865 57.351 58.100 0.193 0.000 1.208 12 Y CB 1.623 40.254 38.460 0.285 0.000 1.132 12 Y HN 0.127 nan 8.280 nan 0.000 0.469 13 E N 0.435 120.754 120.200 0.198 0.000 2.265 13 E HA -0.208 4.141 4.350 -0.001 0.000 0.196 13 E C -0.103 176.502 176.600 0.009 0.000 0.996 13 E CA 1.726 58.198 56.400 0.121 0.000 0.832 13 E CB -0.108 29.626 29.700 0.056 0.000 0.756 13 E HN 0.719 nan 8.360 nan 0.000 0.491 14 N N -0.021 118.695 118.700 0.026 0.000 2.214 14 N HA 0.270 5.009 4.740 -0.001 0.000 0.214 14 N C -1.069 174.412 175.510 -0.049 0.000 1.132 14 N CA -0.089 52.849 53.050 -0.185 0.000 0.856 14 N CB 0.765 39.255 38.487 0.005 0.000 1.020 14 N HN 0.048 nan 8.380 nan 0.000 0.509 15 L N 0.376 121.697 121.223 0.163 0.000 2.409 15 L HA 0.335 4.675 4.340 -0.001 0.000 0.272 15 L C -0.840 176.187 176.870 0.262 0.000 0.980 15 L CA -0.874 54.023 54.840 0.095 0.000 0.826 15 L CB 1.930 43.905 42.059 -0.141 0.000 1.268 15 L HN 0.263 nan 8.230 nan 0.000 0.407 16 H N 3.671 122.779 119.070 0.064 0.000 2.467 16 H HA 0.466 5.021 4.556 -0.000 0.000 0.326 16 H C -1.714 173.508 175.328 -0.176 0.000 1.094 16 H CA -0.370 55.711 56.048 0.054 0.000 1.253 16 H CB 1.218 30.967 29.762 -0.021 0.000 1.439 16 H HN 0.362 nan 8.280 nan 0.000 0.479 17 F N 3.351 122.984 119.950 -0.527 0.000 2.495 17 F HA 0.251 4.779 4.527 0.001 0.000 0.327 17 F C -0.029 175.438 175.800 -0.555 0.000 1.103 17 F CA -0.698 56.936 58.000 -0.610 0.000 0.949 17 F CB 1.481 39.771 39.000 -1.184 0.000 1.142 17 F HN 0.634 nan 8.300 nan 0.000 0.457 18 H N 2.487 121.459 119.070 -0.163 0.000 2.856 18 H HA 0.564 5.120 4.556 -0.000 0.000 0.355 18 H C -1.419 174.029 175.328 0.201 0.000 1.079 18 H CA -0.842 55.246 56.048 0.067 0.000 1.240 18 H CB 1.390 31.287 29.762 0.226 0.000 1.701 18 H HN 0.695 nan 8.280 nan 0.000 0.527 19 R N 3.591 123.973 120.500 -0.198 0.000 2.628 19 R HA 0.282 4.621 4.340 -0.001 0.000 0.288 19 R C -0.975 175.287 176.300 -0.063 0.000 0.980 19 R CA -0.786 55.343 56.100 0.048 0.000 0.891 19 R CB 1.127 31.588 30.300 0.269 0.000 1.188 19 R HN 0.848 nan 8.270 nan 0.000 0.450 20 D N 2.237 122.733 120.400 0.159 0.000 2.506 20 D HA -0.024 4.616 4.640 -0.001 0.000 0.272 20 D C 0.718 177.084 176.300 0.110 0.000 1.214 20 D CA -0.348 53.737 54.000 0.142 0.000 1.067 20 D CB 0.587 41.570 40.800 0.305 0.000 1.117 20 D HN 0.640 nan 8.370 nan 0.000 0.578 21 E N -0.137 120.118 120.200 0.093 0.000 2.338 21 E HA -0.158 4.192 4.350 -0.001 0.000 0.197 21 E C 0.317 176.959 176.600 0.070 0.000 1.007 21 E CA 0.590 57.029 56.400 0.065 0.000 0.849 21 E CB -0.512 29.218 29.700 0.051 0.000 0.774 21 E HN 0.400 nan 8.360 nan 0.000 0.506 22 N N 0.866 119.625 118.700 0.098 0.000 2.336 22 N HA 0.056 4.795 4.740 -0.001 0.000 0.189 22 N C 0.930 176.481 175.510 0.069 0.000 1.113 22 N CA 0.838 53.937 53.050 0.082 0.000 0.858 22 N CB 0.895 39.442 38.487 0.101 0.000 0.970 22 N HN 0.437 nan 8.380 nan 0.000 0.471 23 G N 1.351 110.200 108.800 0.082 0.000 2.143 23 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.248 23 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.248 23 G C 0.006 174.943 174.900 0.063 0.000 0.991 23 G CA -0.259 44.885 45.100 0.074 0.000 0.689 23 G HN 0.338 nan 8.290 nan 0.000 0.522 24 I N 0.694 121.306 120.570 0.070 0.000 2.379 24 I HA 0.400 4.570 4.170 -0.001 0.000 0.290 24 I C 0.364 176.478 176.117 -0.006 0.000 1.063 24 I CA -0.686 60.582 61.300 -0.053 0.000 1.351 24 I CB 1.098 38.984 38.000 -0.189 0.000 1.410 24 I HN 0.121 nan 8.210 nan 0.000 0.505 25 L N 7.913 129.113 121.223 -0.038 0.000 2.287 25 L HA 0.384 4.723 4.340 -0.001 0.000 0.287 25 L C -0.103 176.743 176.870 -0.041 0.000 1.022 25 L CA 0.002 54.867 54.840 0.042 0.000 0.814 25 L CB 1.234 43.365 42.059 0.120 0.000 1.217 25 L HN 0.551 nan 8.230 nan 0.000 0.420 26 E N 4.372 124.620 120.200 0.080 0.000 2.146 26 E HA 0.448 4.798 4.350 -0.001 0.000 0.282 26 E C -1.602 174.992 176.600 -0.010 0.000 0.989 26 E CA -0.648 55.799 56.400 0.079 0.000 0.799 26 E CB 1.320 31.249 29.700 0.381 0.000 1.088 26 E HN 0.532 nan 8.360 nan 0.000 0.397 27 V N 5.926 125.772 119.914 -0.113 0.000 2.357 27 V HA 0.385 4.504 4.120 -0.001 0.000 0.284 27 V C -0.075 175.913 176.094 -0.176 0.000 1.018 27 V CA -0.665 61.443 62.300 -0.320 0.000 0.841 27 V CB 1.284 32.887 31.823 -0.367 0.000 0.991 27 V HN 0.614 nan 8.190 nan 0.000 0.437 28 R N 5.341 125.757 120.500 -0.141 0.000 2.360 28 R HA 0.640 4.979 4.340 -0.001 0.000 0.318 28 R C -0.564 175.738 176.300 0.004 0.000 0.950 28 R CA -0.604 55.484 56.100 -0.021 0.000 0.837 28 R CB 1.151 31.480 30.300 0.048 0.000 1.165 28 R HN 0.702 nan 8.270 nan 0.000 0.458 29 M N 4.575 124.146 119.600 -0.048 0.000 2.217 29 M HA 0.231 4.710 4.480 -0.001 0.000 0.354 29 M C -0.450 175.920 176.300 0.118 0.000 1.225 29 M CA 0.093 55.385 55.300 -0.015 0.000 1.137 29 M CB 0.981 33.515 32.600 -0.110 0.000 1.576 29 M HN 0.785 nan 8.290 nan 0.000 0.461 30 H N -0.837 118.259 119.070 0.043 0.000 3.014 30 H HA 0.560 5.116 4.556 -0.001 0.000 0.337 30 H C -1.639 173.728 175.328 0.065 0.000 1.320 30 H CA -1.070 55.002 56.048 0.041 0.000 1.128 30 H CB 1.193 30.973 29.762 0.029 0.000 1.862 30 H HN 0.443 nan 8.280 nan 0.000 0.536 31 T N 3.095 117.672 114.554 0.038 0.000 2.864 31 T HA 0.247 4.596 4.350 -0.001 0.000 0.310 31 T C -0.259 174.531 174.700 0.150 0.000 1.040 31 T CA -0.809 61.289 62.100 -0.003 0.000 0.977 31 T CB -0.010 68.863 68.868 0.008 0.000 0.976 31 T HN 0.762 nan 8.240 nan 0.000 0.459 32 N N 2.409 121.241 118.700 0.220 0.000 2.721 32 N HA -0.242 4.498 4.740 -0.001 0.000 0.249 32 N C 1.197 176.837 175.510 0.217 0.000 1.072 32 N CA 1.529 54.715 53.050 0.226 0.000 0.710 32 N CB -1.304 37.248 38.487 0.108 0.000 0.993 32 N HN 1.257 nan 8.380 nan 0.000 0.547 33 G N -2.631 106.374 108.800 0.341 0.000 2.205 33 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.261 33 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.261 33 G C 0.304 175.241 174.900 0.062 0.000 0.980 33 G CA 0.720 45.834 45.100 0.023 0.000 0.632 33 G HN 0.580 nan 8.290 nan 0.000 0.533 34 S N -0.108 115.665 115.700 0.121 0.000 2.758 34 S HA 0.710 5.179 4.470 -0.001 0.000 0.292 34 S C 0.723 175.380 174.600 0.095 0.000 1.131 34 S CA 0.045 58.292 58.200 0.080 0.000 0.997 34 S CB 1.340 64.578 63.200 0.064 0.000 1.111 34 S HN 0.612 nan 8.310 nan 0.000 0.552 35 S N 1.315 117.055 115.700 0.067 0.000 2.558 35 S HA 0.063 4.532 4.470 -0.001 0.000 0.291 35 S C 0.004 174.641 174.600 0.062 0.000 1.306 35 S CA -0.395 57.842 58.200 0.061 0.000 1.056 35 S CB -0.140 63.093 63.200 0.055 0.000 0.836 35 S HN 0.464 nan 8.310 nan 0.000 0.504 36 L N 4.590 125.843 121.223 0.050 0.000 2.499 36 L HA 0.164 4.503 4.340 -0.001 0.000 0.273 36 L C -0.559 176.357 176.870 0.077 0.000 1.195 36 L CA 0.491 55.365 54.840 0.057 0.000 0.882 36 L CB 0.275 42.374 42.059 0.067 0.000 1.133 36 L HN 0.424 nan 8.230 nan 0.000 0.483 37 V N 7.035 126.984 119.914 0.060 0.000 2.348 37 V HA 0.175 4.295 4.120 -0.001 0.000 0.270 37 V C 0.085 176.228 176.094 0.082 0.000 1.037 37 V CA -0.510 61.836 62.300 0.078 0.000 0.872 37 V CB 0.520 32.370 31.823 0.045 0.000 1.002 37 V HN 0.591 nan 8.190 nan 0.000 0.464 38 F N 5.507 125.465 119.950 0.013 0.000 2.484 38 F HA 0.485 5.011 4.527 -0.001 0.000 0.360 38 F C 0.858 176.649 175.800 -0.015 0.000 1.101 38 F CA 0.450 58.448 58.000 -0.003 0.000 1.251 38 F CB 0.964 40.023 39.000 0.099 0.000 1.132 38 F HN 0.654 nan 8.300 nan 0.000 0.570 39 T N 1.095 115.269 114.554 -0.632 0.000 2.838 39 T HA 0.476 4.826 4.350 -0.001 0.000 0.292 39 T C 0.898 175.343 174.700 -0.425 0.000 1.113 39 T CA -0.396 61.492 62.100 -0.354 0.000 1.008 39 T CB 1.104 69.806 68.868 -0.276 0.000 1.259 39 T HN 0.608 nan 8.240 nan 0.000 0.520 40 G N 0.082 108.754 108.800 -0.212 0.000 2.442 40 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.219 40 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.219 40 G C 1.279 176.060 174.900 -0.198 0.000 1.141 40 G CA 1.211 46.212 45.100 -0.165 0.000 0.763 40 G HN 0.891 nan 8.290 nan 0.000 0.554 41 K N 0.396 120.653 120.400 -0.239 0.000 2.026 41 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 41 K C 2.804 179.187 176.600 -0.361 0.000 1.048 41 K CA 1.973 58.127 56.287 -0.222 0.000 0.929 41 K CB -0.396 32.000 32.500 -0.174 0.000 0.713 41 K HN 0.438 nan 8.250 nan 0.000 0.439 42 T N -1.536 112.609 114.554 -0.682 0.000 2.821 42 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 42 T C 1.972 176.057 174.700 -1.025 0.000 1.046 42 T CA 1.110 62.473 62.100 -1.227 0.000 1.139 42 T CB -0.577 67.173 68.868 -1.863 0.000 0.871 42 T HN 0.317 nan 8.240 nan 0.000 0.454 43 H N 1.629 120.200 119.070 -0.831 0.000 2.387 43 H HA 0.014 4.569 4.556 -0.001 0.000 0.299 43 H C 2.582 177.850 175.328 -0.099 0.000 1.090 43 H CA 1.782 57.689 56.048 -0.235 0.000 1.332 43 H CB -0.055 29.701 29.762 -0.010 0.000 1.386 43 H HN 0.440 nan 8.280 nan 0.000 0.516 44 R N 0.495 120.980 120.500 -0.025 0.000 2.100 44 R HA -0.046 4.293 4.340 -0.001 0.000 0.220 44 R C 1.980 178.298 176.300 0.030 0.000 1.091 44 R CA 1.193 57.318 56.100 0.042 0.000 0.986 44 R CB 0.189 30.508 30.300 0.031 0.000 0.888 44 R HN 0.382 nan 8.270 nan 0.000 0.444 45 E N -0.441 119.746 120.200 -0.021 0.000 2.190 45 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 45 E C 1.702 178.342 176.600 0.066 0.000 0.978 45 E CA 0.302 56.775 56.400 0.121 0.000 0.839 45 E CB 0.041 29.877 29.700 0.226 0.000 0.787 45 E HN 0.225 nan 8.360 nan 0.000 0.473 46 F N 1.427 121.194 119.950 -0.306 0.000 2.126 46 F HA -0.103 4.423 4.527 -0.001 0.000 0.299 46 F C -0.624 174.767 175.800 -0.682 0.000 1.096 46 F CA 0.511 58.111 58.000 -0.667 0.000 1.255 46 F CB -2.063 36.611 39.000 -0.543 0.000 0.997 46 F HN 0.063 nan 8.300 nan 0.000 0.479 47 P HA -0.145 nan 4.420 nan 0.000 0.216 47 P C 1.219 178.528 177.300 0.014 0.000 1.150 47 P CA 1.725 64.819 63.100 -0.009 0.000 0.843 47 P CB -0.046 31.657 31.700 0.004 0.000 0.787 48 D N -0.558 119.854 120.400 0.021 0.000 2.144 48 D HA -0.075 4.565 4.640 -0.001 0.000 0.200 48 D C 2.069 178.378 176.300 0.016 0.000 0.978 48 D CA 1.452 55.514 54.000 0.103 0.000 0.833 48 D CB -0.657 40.285 40.800 0.237 0.000 0.961 48 D HN 0.070 nan 8.370 nan 0.000 0.470 49 A N 0.599 123.178 122.820 -0.402 0.000 1.877 49 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 49 A C 1.949 179.379 177.584 -0.257 0.000 1.186 49 A CA 0.997 52.617 52.037 -0.694 0.000 0.620 49 A CB -0.875 17.354 19.000 -1.285 0.000 0.822 49 A HN 0.099 nan 8.150 nan 0.000 0.443 50 F N -1.705 118.142 119.950 -0.172 0.000 2.171 50 F HA -0.090 4.436 4.527 -0.001 0.000 0.300 50 F C 2.154 177.894 175.800 -0.100 0.000 1.090 50 F CA 0.586 58.496 58.000 -0.151 0.000 1.293 50 F CB -1.350 37.535 39.000 -0.192 0.000 1.013 50 F HN 0.402 nan 8.300 nan 0.000 0.486 51 Y N 1.190 121.511 120.300 0.034 0.000 2.128 51 Y HA -0.277 4.272 4.550 -0.002 0.000 0.284 51 Y C 2.289 178.137 175.900 -0.087 0.000 1.154 51 Y CA 1.864 59.954 58.100 -0.016 0.000 1.149 51 Y CB -0.332 38.124 38.460 -0.006 0.000 0.976 51 Y HN -0.059 nan 8.280 nan 0.000 0.505 52 D N 0.165 120.602 120.400 0.061 0.000 2.117 52 D HA -0.210 4.429 4.640 -0.001 0.000 0.197 52 D C 2.250 178.226 176.300 -0.541 0.000 0.987 52 D CA 1.783 55.616 54.000 -0.278 0.000 0.829 52 D CB -0.401 40.127 40.800 -0.453 0.000 0.961 52 D HN 0.437 nan 8.370 nan 0.000 0.460 53 I N 1.105 121.493 120.570 -0.304 0.000 2.208 53 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 53 I C 2.483 178.560 176.117 -0.065 0.000 1.097 53 I CA 1.407 62.666 61.300 -0.067 0.000 1.363 53 I CB -0.281 37.805 38.000 0.143 0.000 1.051 53 I HN 0.020 nan 8.210 nan 0.000 0.413 54 S N 0.618 116.242 115.700 -0.126 0.000 2.423 54 S HA -0.191 4.279 4.470 -0.001 0.000 0.231 54 S C 2.144 176.638 174.600 -0.175 0.000 1.014 54 S CA 0.689 58.787 58.200 -0.170 0.000 0.965 54 S CB -0.407 62.625 63.200 -0.280 0.000 0.785 54 S HN 0.403 nan 8.310 nan 0.000 0.495 55 R N 1.265 121.654 120.500 -0.185 0.000 2.193 55 R HA 0.031 4.371 4.340 -0.001 0.000 0.213 55 R C -0.231 176.053 176.300 -0.027 0.000 1.055 55 R CA 0.948 56.987 56.100 -0.101 0.000 0.995 55 R CB -0.303 29.987 30.300 -0.017 0.000 0.893 55 R HN 0.375 nan 8.270 nan 0.000 0.459 56 D N 0.759 121.155 120.400 -0.006 0.000 2.365 56 D HA 0.037 4.676 4.640 -0.001 0.000 0.237 56 D C 0.386 176.726 176.300 0.066 0.000 1.190 56 D CA -0.061 53.988 54.000 0.081 0.000 0.867 56 D CB 0.751 41.690 40.800 0.232 0.000 1.050 56 D HN 0.079 nan 8.370 nan 0.000 0.491 57 R N 2.384 122.908 120.500 0.040 0.000 2.328 57 R HA -0.037 4.303 4.340 -0.001 0.000 0.207 57 R C 0.402 176.719 176.300 0.028 0.000 1.056 57 R CA 0.454 56.566 56.100 0.020 0.000 1.016 57 R CB 0.344 30.648 30.300 0.005 0.000 0.872 57 R HN 0.395 nan 8.270 nan 0.000 0.471 58 D N 0.537 120.969 120.400 0.053 0.000 2.347 58 D HA -0.024 4.615 4.640 -0.001 0.000 0.215 58 D C -0.082 176.267 176.300 0.082 0.000 0.976 58 D CA 0.606 54.640 54.000 0.056 0.000 0.884 58 D CB -0.001 40.829 40.800 0.050 0.000 0.915 58 D HN 0.072 nan 8.370 nan 0.000 0.526 59 N N 1.095 119.857 118.700 0.103 0.000 2.401 59 N HA 0.122 4.861 4.740 -0.001 0.000 0.255 59 N C 1.062 176.596 175.510 0.040 0.000 1.110 59 N CA 0.094 53.204 53.050 0.101 0.000 0.949 59 N CB 1.176 39.744 38.487 0.135 0.000 1.110 59 N HN 0.145 nan 8.380 nan 0.000 0.490 60 R N 0.649 121.163 120.500 0.023 0.000 2.250 60 R HA 0.269 4.608 4.340 -0.001 0.000 0.194 60 R C -0.138 176.145 176.300 -0.029 0.000 0.927 60 R CA 0.317 56.412 56.100 -0.008 0.000 1.052 60 R CB 0.769 31.066 30.300 -0.005 0.000 1.055 60 R HN 0.212 nan 8.270 nan 0.000 0.537 61 V N 0.932 120.822 119.914 -0.040 0.000 2.932 61 V HA 0.337 4.456 4.120 -0.001 0.000 0.307 61 V C -0.863 175.175 176.094 -0.094 0.000 1.147 61 V CA -0.932 61.321 62.300 -0.077 0.000 0.951 61 V CB 2.800 34.557 31.823 -0.109 0.000 1.031 61 V HN -0.247 nan 8.190 nan 0.000 0.426 62 V N 4.715 124.569 119.914 -0.101 0.000 2.540 62 V HA 0.575 4.694 4.120 -0.001 0.000 0.302 62 V C -0.506 175.504 176.094 -0.140 0.000 1.035 62 V CA -0.451 61.788 62.300 -0.101 0.000 0.873 62 V CB 1.936 33.724 31.823 -0.058 0.000 0.992 62 V HN 0.697 nan 8.190 nan 0.000 0.428 63 I N 5.397 125.863 120.570 -0.174 0.000 2.362 63 I HA 0.437 4.607 4.170 -0.001 0.000 0.289 63 I C -0.801 175.280 176.117 -0.060 0.000 0.994 63 I CA -0.588 60.621 61.300 -0.151 0.000 1.158 63 I CB 1.700 39.535 38.000 -0.275 0.000 1.315 63 I HN 0.395 nan 8.210 nan 0.000 0.451 64 L N 6.926 128.152 121.223 0.005 0.000 2.313 64 L HA 0.708 5.047 4.340 -0.001 0.000 0.283 64 L C -0.307 176.679 176.870 0.192 0.000 1.013 64 L CA 0.511 55.392 54.840 0.070 0.000 0.816 64 L CB 1.655 43.768 42.059 0.089 0.000 1.236 64 L HN 0.656 nan 8.230 nan 0.000 0.419 65 T N 2.350 117.000 114.554 0.161 0.000 2.787 65 T HA 0.826 5.175 4.350 -0.001 0.000 0.297 65 T C -0.312 174.422 174.700 0.056 0.000 1.221 65 T CA -0.017 62.221 62.100 0.231 0.000 1.006 65 T CB 1.287 70.259 68.868 0.173 0.000 1.328 65 T HN 0.832 nan 8.240 nan 0.000 0.509 66 G N 0.523 109.356 108.800 0.055 0.000 2.795 66 G HA2 0.659 4.618 3.960 -0.001 0.000 0.267 66 G HA3 0.659 4.618 3.960 -0.001 0.000 0.267 66 G C -0.979 173.938 174.900 0.027 0.000 1.362 66 G CA -0.503 44.548 45.100 -0.082 0.000 1.048 66 G HN 0.771 nan 8.290 nan 0.000 0.547 67 S N -1.672 114.045 115.700 0.029 0.000 2.600 67 S HA 0.763 5.232 4.470 -0.001 0.000 0.300 67 S C 0.650 175.277 174.600 0.044 0.000 1.087 67 S CA 0.324 58.546 58.200 0.038 0.000 0.965 67 S CB 1.296 64.529 63.200 0.055 0.000 1.089 67 S HN 2.015 nan 8.310 nan 0.000 0.496 68 G N 2.079 110.897 108.800 0.031 0.000 2.566 68 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.280 68 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.280 68 G C -0.234 174.693 174.900 0.044 0.000 1.225 68 G CA 0.592 45.711 45.100 0.032 0.000 0.966 68 G HN 0.666 nan 8.290 nan 0.000 0.560 69 D N 1.649 122.075 120.400 0.043 0.000 2.339 69 D HA 0.517 5.156 4.640 -0.001 0.000 0.217 69 D C 1.017 177.352 176.300 0.057 0.000 1.050 69 D CA 1.338 55.364 54.000 0.043 0.000 0.856 69 D CB 0.427 41.246 40.800 0.032 0.000 0.922 69 D HN 0.951 nan 8.370 nan 0.000 0.518 70 A N -0.682 122.184 122.820 0.077 0.000 2.475 70 A HA 0.416 4.735 4.320 -0.001 0.000 0.301 70 A C -0.257 177.428 177.584 0.168 0.000 1.059 70 A CA -0.842 51.260 52.037 0.108 0.000 0.710 70 A CB 0.794 19.847 19.000 0.088 0.000 1.288 70 A HN 0.133 nan 8.150 nan 0.000 0.408 71 W N 2.525 123.834 121.300 0.015 0.000 2.444 71 W HA 0.384 5.043 4.660 -0.001 0.000 0.308 71 W C 0.433 177.008 176.519 0.093 0.000 1.183 71 W CA 1.220 58.596 57.345 0.051 0.000 1.340 71 W CB 0.191 29.668 29.460 0.028 0.000 1.138 71 W HN 0.471 nan 8.180 nan 0.000 0.510 72 M N -0.074 119.737 119.600 0.352 0.000 2.265 72 M HA 0.336 4.815 4.480 -0.001 0.000 0.251 72 M C -0.702 175.715 176.300 0.196 0.000 1.005 72 M CA 0.061 55.460 55.300 0.165 0.000 0.998 72 M CB 1.589 34.226 32.600 0.061 0.000 2.070 72 M HN 0.016 nan 8.290 nan 0.000 0.476 73 A N 3.495 126.388 122.820 0.122 0.000 2.600 73 A HA 0.443 4.763 4.320 -0.001 0.000 0.252 73 A C -0.131 177.493 177.584 0.068 0.000 1.200 73 A CA -0.032 52.057 52.037 0.087 0.000 0.981 73 A CB 0.593 19.634 19.000 0.069 0.000 1.207 73 A HN 0.706 nan 8.150 nan 0.000 0.577 74 E N -0.576 119.677 120.200 0.088 0.000 2.288 74 E HA 0.691 5.040 4.350 -0.001 0.000 0.268 74 E C -1.615 175.066 176.600 0.135 0.000 0.885 74 E CA -0.554 55.899 56.400 0.089 0.000 0.767 74 E CB 2.698 32.445 29.700 0.078 0.000 1.220 74 E HN 0.344 nan 8.360 nan 0.000 0.427 75 I N 1.312 121.961 120.570 0.131 0.000 2.692 75 I HA 0.221 4.391 4.170 -0.001 0.000 0.293 75 I C -1.726 174.488 176.117 0.161 0.000 1.200 75 I CA -0.653 60.763 61.300 0.193 0.000 1.036 75 I CB 1.912 40.037 38.000 0.209 0.000 1.258 75 I HN 0.426 nan 8.210 nan 0.000 0.421 76 D N 6.605 127.093 120.400 0.147 0.000 2.456 76 D HA 0.073 4.713 4.640 -0.001 0.000 0.219 76 D C 0.652 177.044 176.300 0.153 0.000 1.126 76 D CA -0.171 53.901 54.000 0.119 0.000 0.890 76 D CB 0.494 41.326 40.800 0.053 0.000 1.025 76 D HN 0.489 nan 8.370 nan 0.000 0.511 77 F N 5.627 125.607 119.950 0.051 0.000 2.025 77 F HA -0.101 4.426 4.527 -0.001 0.000 0.297 77 F C -1.028 174.801 175.800 0.047 0.000 1.132 77 F CA 1.281 59.313 58.000 0.054 0.000 1.191 77 F CB -1.241 37.782 39.000 0.037 0.000 0.963 77 F HN 0.346 nan 8.300 nan 0.000 0.481 78 P HA -0.175 nan 4.420 nan 0.000 0.219 78 P C 1.850 179.053 177.300 -0.162 0.000 1.146 78 P CA 2.199 65.216 63.100 -0.138 0.000 0.808 78 P CB -0.449 31.282 31.700 0.051 0.000 0.779 79 S N -1.134 114.509 115.700 -0.095 0.000 2.515 79 S HA -0.051 4.419 4.470 -0.001 0.000 0.231 79 S C 1.665 176.191 174.600 -0.123 0.000 0.987 79 S CA 0.649 58.795 58.200 -0.089 0.000 0.936 79 S CB -1.452 61.708 63.200 -0.066 0.000 0.766 79 S HN 0.110 nan 8.310 nan 0.000 0.528 80 L N 1.385 122.507 121.223 -0.167 0.000 2.552 80 L HA 0.275 4.615 4.340 -0.001 0.000 0.227 80 L C 1.524 178.297 176.870 -0.162 0.000 1.146 80 L CA 0.348 55.091 54.840 -0.161 0.000 0.858 80 L CB -1.279 40.686 42.059 -0.158 0.000 0.969 80 L HN 0.664 nan 8.230 nan 0.000 0.451 81 G N 0.361 109.057 108.800 -0.174 0.000 2.757 81 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.638 81 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.638 81 G C -0.754 174.070 174.900 -0.127 0.000 1.344 81 G CA -0.383 44.647 45.100 -0.118 0.000 0.855 81 G HN 0.182 nan 8.290 nan 0.000 0.537 82 D N 0.462 120.832 120.400 -0.050 0.000 2.470 82 D HA 0.337 4.977 4.640 -0.001 0.000 0.226 82 D C 2.001 178.336 176.300 0.059 0.000 1.196 82 D CA 0.451 54.443 54.000 -0.014 0.000 0.979 82 D CB 0.462 41.270 40.800 0.014 0.000 1.059 82 D HN 1.218 nan 8.370 nan 0.000 0.515 83 V N 1.866 121.826 119.914 0.077 0.000 2.867 83 V HA -0.156 3.964 4.120 -0.001 0.000 0.260 83 V C 1.852 178.052 176.094 0.177 0.000 1.099 83 V CA 1.915 64.376 62.300 0.269 0.000 1.122 83 V CB -1.481 30.552 31.823 0.351 0.000 0.708 83 V HN 0.606 nan 8.190 nan 0.000 0.490 84 T N -2.215 112.396 114.554 0.096 0.000 3.113 84 T HA 0.052 4.402 4.350 -0.001 0.000 0.256 84 T C 0.797 175.523 174.700 0.044 0.000 1.131 84 T CA 0.529 62.654 62.100 0.042 0.000 1.074 84 T CB -0.652 68.244 68.868 0.046 0.000 0.944 84 T HN 0.526 nan 8.240 nan 0.000 0.516 85 N N 2.277 121.025 118.700 0.080 0.000 2.437 85 N HA 0.313 5.052 4.740 -0.001 0.000 0.259 85 N C -1.982 173.601 175.510 0.122 0.000 0.983 85 N CA -2.710 50.385 53.050 0.075 0.000 0.937 85 N CB 2.118 40.643 38.487 0.063 0.000 1.122 85 N HN -0.072 nan 8.380 nan 0.000 0.499 86 P HA -0.140 nan 4.420 nan 0.000 0.218 86 P C 0.772 178.162 177.300 0.151 0.000 1.146 86 P CA 1.233 64.416 63.100 0.139 0.000 0.813 86 P CB 0.428 32.169 31.700 0.069 0.000 0.778 87 R N -0.120 120.439 120.500 0.098 0.000 2.148 87 R HA -0.049 4.290 4.340 -0.001 0.000 0.223 87 R C 2.207 178.554 176.300 0.077 0.000 1.088 87 R CA 1.027 57.171 56.100 0.073 0.000 0.985 87 R CB -0.281 30.044 30.300 0.043 0.000 0.880 87 R HN 0.378 nan 8.270 nan 0.000 0.451 88 E N -0.260 120.000 120.200 0.100 0.000 2.102 88 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 88 E C 1.617 178.289 176.600 0.120 0.000 0.971 88 E CA 0.230 56.679 56.400 0.083 0.000 0.821 88 E CB -0.108 29.631 29.700 0.066 0.000 0.777 88 E HN 0.399 nan 8.360 nan 0.000 0.460 89 W N 2.645 123.964 121.300 0.033 0.000 2.350 89 W HA -0.241 4.419 4.660 -0.000 0.000 0.289 89 W C 1.380 177.978 176.519 0.133 0.000 1.215 89 W CA 1.901 59.285 57.345 0.065 0.000 1.236 89 W CB -0.053 29.439 29.460 0.053 0.000 1.130 89 W HN 0.106 nan 8.180 nan 0.000 0.541 90 D N 0.433 120.922 120.400 0.149 0.000 2.182 90 D HA -0.212 4.427 4.640 -0.001 0.000 0.201 90 D C 2.013 178.394 176.300 0.136 0.000 0.986 90 D CA 1.927 56.011 54.000 0.140 0.000 0.847 90 D CB -0.076 40.800 40.800 0.126 0.000 0.942 90 D HN 0.135 nan 8.370 nan 0.000 0.467 91 K N -0.803 119.622 120.400 0.041 0.000 2.026 91 K HA -0.078 4.241 4.320 -0.001 0.000 0.208 91 K C 2.189 178.821 176.600 0.053 0.000 1.048 91 K CA 1.605 57.925 56.287 0.055 0.000 0.929 91 K CB -0.251 32.250 32.500 0.002 0.000 0.713 91 K HN 0.108 nan 8.250 nan 0.000 0.439 92 T N 0.622 115.051 114.554 -0.208 0.000 2.746 92 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 92 T C 1.598 176.158 174.700 -0.235 0.000 1.039 92 T CA 1.413 63.266 62.100 -0.412 0.000 1.142 92 T CB -0.422 67.812 68.868 -1.057 0.000 0.866 92 T HN 0.306 nan 8.240 nan 0.000 0.444 93 Y N 0.166 120.167 120.300 -0.499 0.000 2.114 93 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 93 Y C 2.310 178.265 175.900 0.092 0.000 1.143 93 Y CA 1.245 59.254 58.100 -0.151 0.000 1.135 93 Y CB -0.575 37.867 38.460 -0.030 0.000 0.980 93 Y HN 0.307 nan 8.280 nan 0.000 0.499 94 W N 1.680 122.956 121.300 -0.041 0.000 2.358 94 W HA -0.154 4.505 4.660 -0.002 0.000 0.303 94 W C 2.110 178.579 176.519 -0.084 0.000 1.208 94 W CA 2.404 59.687 57.345 -0.103 0.000 1.274 94 W CB -0.195 29.291 29.460 0.044 0.000 1.138 94 W HN 0.190 nan 8.180 nan 0.000 0.515 95 E N -0.818 119.554 120.200 0.287 0.000 2.150 95 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 95 E C 2.394 178.955 176.600 -0.065 0.000 0.985 95 E CA 1.160 57.644 56.400 0.140 0.000 0.814 95 E CB -0.700 29.181 29.700 0.302 0.000 0.752 95 E HN 0.421 nan 8.360 nan 0.000 0.466 96 G N 1.355 110.181 108.800 0.044 0.000 2.421 96 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 96 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 96 G C 1.403 176.261 174.900 -0.070 0.000 1.143 96 G CA 0.363 45.492 45.100 0.049 0.000 0.784 96 G HN 0.088 nan 8.290 nan 0.000 0.541 97 K N 0.259 120.517 120.400 -0.237 0.000 2.025 97 K HA 0.004 4.324 4.320 -0.001 0.000 0.207 97 K C 2.512 178.941 176.600 -0.284 0.000 1.049 97 K CA 0.827 56.946 56.287 -0.280 0.000 0.933 97 K CB -0.088 32.154 32.500 -0.430 0.000 0.714 97 K HN -0.015 nan 8.250 nan 0.000 0.438 98 K N 1.068 121.207 120.400 -0.436 0.000 2.097 98 K HA -0.090 4.230 4.320 -0.001 0.000 0.206 98 K C 2.160 178.660 176.600 -0.166 0.000 1.049 98 K CA 0.706 56.757 56.287 -0.393 0.000 0.933 98 K CB -0.659 31.460 32.500 -0.635 0.000 0.717 98 K HN 0.020 nan 8.250 nan 0.000 0.442 99 V N 1.502 121.349 119.914 -0.112 0.000 2.343 99 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 99 V C 2.145 178.230 176.094 -0.014 0.000 1.051 99 V CA 1.447 63.752 62.300 0.009 0.000 1.036 99 V CB -0.152 31.689 31.823 0.029 0.000 0.654 99 V HN 0.206 nan 8.190 nan 0.000 0.451 100 L N -0.623 120.581 121.223 -0.032 0.000 2.131 100 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 100 L C 2.583 179.401 176.870 -0.088 0.000 1.087 100 L CA 1.866 56.674 54.840 -0.052 0.000 0.767 100 L CB -0.636 41.423 42.059 -0.000 0.000 0.917 100 L HN 0.424 nan 8.230 nan 0.000 0.441 101 Q N 0.512 120.260 119.800 -0.087 0.000 2.050 101 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 101 Q C 1.914 177.865 176.000 -0.080 0.000 0.980 101 Q CA 1.843 57.595 55.803 -0.086 0.000 0.840 101 Q CB 0.143 28.823 28.738 -0.097 0.000 0.898 101 Q HN 0.445 nan 8.270 nan 0.000 0.424 102 N N 0.168 118.839 118.700 -0.049 0.000 2.216 102 N HA -0.082 4.658 4.740 -0.001 0.000 0.183 102 N C 1.725 177.179 175.510 -0.095 0.000 1.017 102 N CA 0.702 53.741 53.050 -0.018 0.000 0.861 102 N CB -0.193 38.367 38.487 0.120 0.000 0.986 102 N HN 0.251 nan 8.380 nan 0.000 0.428 103 L N 0.525 121.638 121.223 -0.184 0.000 1.994 103 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 103 L C 2.027 178.723 176.870 -0.290 0.000 1.071 103 L CA 0.995 55.574 54.840 -0.435 0.000 0.745 103 L CB -0.331 41.361 42.059 -0.611 0.000 0.892 103 L HN 0.137 nan 8.230 nan 0.000 0.431 104 L N -0.705 120.397 121.223 -0.202 0.000 2.131 104 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 104 L C 1.636 178.424 176.870 -0.136 0.000 1.092 104 L CA 0.883 55.630 54.840 -0.154 0.000 0.759 104 L CB -0.447 41.542 42.059 -0.118 0.000 0.903 104 L HN 0.243 nan 8.230 nan 0.000 0.435 105 D N -0.073 120.243 120.400 -0.139 0.000 2.363 105 D HA 0.098 4.737 4.640 -0.001 0.000 0.226 105 D C 0.749 176.958 176.300 -0.152 0.000 1.020 105 D CA 0.312 54.230 54.000 -0.138 0.000 0.892 105 D CB -0.054 40.654 40.800 -0.154 0.000 0.900 105 D HN 0.205 nan 8.370 nan 0.000 0.531 106 I N 1.145 121.622 120.570 -0.154 0.000 2.741 106 I HA -0.115 4.054 4.170 -0.001 0.000 0.288 106 I C 1.203 177.262 176.117 -0.097 0.000 1.192 106 I CA 0.532 61.755 61.300 -0.129 0.000 1.426 106 I CB 0.521 38.440 38.000 -0.136 0.000 1.367 106 I HN -0.196 nan 8.210 nan 0.000 0.563 107 E N 6.359 126.515 120.200 -0.074 0.000 2.499 107 E HA 0.209 4.558 4.350 -0.001 0.000 0.207 107 E C -0.755 175.825 176.600 -0.033 0.000 1.034 107 E CA -0.209 56.166 56.400 -0.042 0.000 1.098 107 E CB 0.335 30.021 29.700 -0.023 0.000 1.148 107 E HN 0.486 nan 8.360 nan 0.000 0.447 108 V N -3.566 116.320 119.914 -0.047 0.000 3.181 108 V HA 0.712 4.831 4.120 -0.001 0.000 0.308 108 V C -2.751 173.310 176.094 -0.056 0.000 1.214 108 V CA -2.956 59.316 62.300 -0.046 0.000 1.053 108 V CB 1.600 33.398 31.823 -0.043 0.000 1.069 108 V HN -0.118 nan 8.190 nan 0.000 0.441 109 P HA 0.247 nan 4.420 nan 0.000 0.265 109 P C -0.680 176.575 177.300 -0.074 0.000 1.193 109 P CA 0.202 63.265 63.100 -0.062 0.000 0.765 109 P CB 0.830 32.496 31.700 -0.057 0.000 0.823 110 V N 5.225 125.092 119.914 -0.078 0.000 2.448 110 V HA 0.373 4.493 4.120 -0.001 0.000 0.295 110 V C 0.477 176.531 176.094 -0.067 0.000 1.025 110 V CA -0.553 61.697 62.300 -0.085 0.000 0.859 110 V CB 1.482 33.242 31.823 -0.106 0.000 0.988 110 V HN 0.373 nan 8.190 nan 0.000 0.431 111 I N 3.127 123.655 120.570 -0.069 0.000 2.336 111 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 111 I C 0.423 176.530 176.117 -0.017 0.000 0.991 111 I CA 0.081 61.355 61.300 -0.044 0.000 1.227 111 I CB 1.791 39.749 38.000 -0.070 0.000 1.366 111 I HN 0.519 nan 8.210 nan 0.000 0.466 112 S N 4.984 120.689 115.700 0.007 0.000 2.489 112 S HA 0.569 5.039 4.470 -0.001 0.000 0.277 112 S C 0.071 174.705 174.600 0.056 0.000 1.230 112 S CA -0.597 57.629 58.200 0.044 0.000 1.053 112 S CB 1.176 64.372 63.200 -0.006 0.000 0.955 112 S HN 0.678 nan 8.310 nan 0.000 0.488 113 A N 3.961 126.849 122.820 0.113 0.000 2.394 113 A HA 0.542 4.861 4.320 -0.001 0.000 0.333 113 A C -0.363 177.328 177.584 0.179 0.000 1.397 113 A CA -0.614 51.493 52.037 0.118 0.000 0.884 113 A CB 0.156 19.228 19.000 0.120 0.000 1.147 113 A HN 0.614 nan 8.150 nan 0.000 0.505 114 V N 3.533 123.501 119.914 0.090 0.000 2.372 114 V HA 0.058 4.178 4.120 -0.001 0.000 0.261 114 V C 0.963 177.118 176.094 0.100 0.000 1.055 114 V CA 0.221 62.546 62.300 0.042 0.000 0.930 114 V CB 0.070 31.797 31.823 -0.159 0.000 1.031 114 V HN 1.016 nan 8.190 nan 0.000 0.479 115 N N 3.469 122.299 118.700 0.217 0.000 2.313 115 N HA 0.461 5.200 4.740 -0.001 0.000 0.207 115 N C 0.507 176.078 175.510 0.102 0.000 1.141 115 N CA 0.353 53.489 53.050 0.144 0.000 0.830 115 N CB 0.769 39.350 38.487 0.156 0.000 1.008 115 N HN 0.772 nan 8.380 nan 0.000 0.481 116 G N -0.617 108.228 108.800 0.076 0.000 2.356 116 G HA2 0.387 4.346 3.960 -0.001 0.000 0.266 116 G HA3 0.387 4.346 3.960 -0.001 0.000 0.266 116 G C -1.491 173.399 174.900 -0.017 0.000 1.312 116 G CA -0.586 44.527 45.100 0.022 0.000 0.922 116 G HN 0.412 nan 8.290 nan 0.000 0.480 117 A N -0.525 122.288 122.820 -0.012 0.000 2.567 117 A HA 0.574 4.893 4.320 -0.001 0.000 0.240 117 A C 0.770 178.377 177.584 0.040 0.000 1.053 117 A CA 1.479 53.490 52.037 -0.044 0.000 0.755 117 A CB -0.119 18.882 19.000 0.002 0.000 0.978 117 A HN 2.391 nan 8.150 nan 0.000 0.507 118 A N 3.271 126.051 122.820 -0.066 0.000 2.536 118 A HA 0.572 4.892 4.320 -0.001 0.000 0.329 118 A C 0.342 178.006 177.584 0.135 0.000 1.321 118 A CA -0.458 51.652 52.037 0.122 0.000 0.804 118 A CB 0.058 18.955 19.000 -0.172 0.000 1.126 118 A HN 0.839 nan 8.150 nan 0.000 0.480 119 L N 1.995 123.304 121.223 0.143 0.000 2.638 119 L HA 0.347 4.686 4.340 -0.001 0.000 0.232 119 L C 0.087 176.978 176.870 0.034 0.000 1.099 119 L CA 0.414 55.293 54.840 0.065 0.000 0.883 119 L CB -0.129 41.943 42.059 0.022 0.000 1.136 119 L HN 0.751 nan 8.230 nan 0.000 0.492 120 L N -6.087 115.177 121.223 0.069 0.000 2.469 120 L HA 0.587 4.927 4.340 -0.001 0.000 0.256 120 L C -0.108 176.764 176.870 0.003 0.000 1.006 120 L CA -0.868 53.914 54.840 -0.096 0.000 0.832 120 L CB 1.340 43.226 42.059 -0.288 0.000 1.421 120 L HN -0.025 nan 8.230 nan 0.000 0.410 121 H N -0.155 118.902 119.070 -0.022 0.000 2.921 121 H HA -0.167 4.388 4.556 -0.001 0.000 0.281 121 H C 1.517 176.873 175.328 0.046 0.000 1.165 121 H CA 0.913 56.850 56.048 -0.185 0.000 1.151 121 H CB -1.449 27.878 29.762 -0.725 0.000 1.311 121 H HN 0.930 nan 8.280 nan 0.000 0.361 122 S N 0.257 116.124 115.700 0.279 0.000 2.469 122 S HA -0.165 4.305 4.470 -0.001 0.000 0.238 122 S C 1.858 176.540 174.600 0.137 0.000 0.998 122 S CA 1.024 59.352 58.200 0.215 0.000 0.957 122 S CB 0.077 63.598 63.200 0.535 0.000 0.764 122 S HN 0.654 nan 8.310 nan 0.000 0.514 123 E N 0.988 121.314 120.200 0.209 0.000 2.209 123 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 123 E C 1.301 178.034 176.600 0.222 0.000 0.993 123 E CA 1.082 57.562 56.400 0.133 0.000 0.819 123 E CB -0.760 29.068 29.700 0.214 0.000 0.745 123 E HN 0.607 nan 8.360 nan 0.000 0.477 124 Y N 1.317 121.722 120.300 0.176 0.000 2.181 124 Y HA -0.057 4.493 4.550 -0.000 0.000 0.288 124 Y C 2.619 178.522 175.900 0.005 0.000 1.146 124 Y CA 0.319 58.498 58.100 0.131 0.000 1.164 124 Y CB -0.820 37.870 38.460 0.383 0.000 0.982 124 Y HN -0.003 nan 8.280 nan 0.000 0.515 125 I N -0.260 120.381 120.570 0.117 0.000 2.264 125 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 125 I C 1.731 177.752 176.117 -0.160 0.000 1.111 125 I CA 1.256 62.496 61.300 -0.101 0.000 1.382 125 I CB -0.526 37.293 38.000 -0.302 0.000 1.060 125 I HN 0.095 nan 8.210 nan 0.000 0.418 126 L N 0.646 121.737 121.223 -0.219 0.000 2.650 126 L HA -0.040 4.299 4.340 -0.001 0.000 0.235 126 L C 2.116 178.872 176.870 -0.190 0.000 1.149 126 L CA 0.735 55.396 54.840 -0.298 0.000 0.887 126 L CB -0.927 40.837 42.059 -0.491 0.000 1.021 126 L HN 0.423 nan 8.230 nan 0.000 0.441 127 T N -5.241 109.237 114.554 -0.127 0.000 3.044 127 T HA 0.021 4.370 4.350 -0.001 0.000 0.250 127 T C 1.005 175.630 174.700 -0.125 0.000 1.081 127 T CA 0.222 62.246 62.100 -0.127 0.000 1.040 127 T CB -0.254 68.530 68.868 -0.140 0.000 0.962 127 T HN 0.299 nan 8.240 nan 0.000 0.506 128 T N -0.418 114.069 114.554 -0.112 0.000 2.902 128 T HA 0.351 4.700 4.350 -0.001 0.000 0.280 128 T C 0.300 174.960 174.700 -0.067 0.000 0.992 128 T CA -0.695 61.351 62.100 -0.090 0.000 1.015 128 T CB 1.415 70.242 68.868 -0.068 0.000 1.044 128 T HN -0.017 nan 8.240 nan 0.000 0.520 129 D N 0.298 120.666 120.400 -0.054 0.000 2.277 129 D HA 0.195 4.834 4.640 -0.001 0.000 0.209 129 D C 0.374 176.665 176.300 -0.014 0.000 0.970 129 D CA 0.785 54.756 54.000 -0.048 0.000 0.874 129 D CB 0.485 41.249 40.800 -0.061 0.000 0.982 129 D HN 0.498 nan 8.370 nan 0.000 0.504 130 I N 1.343 121.930 120.570 0.028 0.000 2.478 130 I HA 0.282 4.451 4.170 -0.001 0.000 0.287 130 I C -0.840 175.363 176.117 0.144 0.000 1.042 130 I CA -0.469 60.903 61.300 0.120 0.000 1.067 130 I CB 2.753 40.778 38.000 0.041 0.000 1.233 130 I HN -0.309 nan 8.210 nan 0.000 0.431 131 I N 7.263 127.983 120.570 0.251 0.000 2.382 131 I HA 0.429 4.598 4.170 -0.001 0.000 0.286 131 I C -0.724 175.376 176.117 -0.029 0.000 1.002 131 I CA -0.440 60.842 61.300 -0.029 0.000 1.135 131 I CB 1.209 39.052 38.000 -0.261 0.000 1.288 131 I HN 0.279 nan 8.210 nan 0.000 0.448 132 L N 6.020 127.256 121.223 0.021 0.000 2.334 132 L HA 0.902 5.241 4.340 -0.001 0.000 0.276 132 L C -0.097 176.803 176.870 0.049 0.000 1.014 132 L CA -0.637 54.230 54.840 0.044 0.000 0.815 132 L CB 1.898 43.991 42.059 0.057 0.000 1.268 132 L HN 0.634 nan 8.230 nan 0.000 0.428 133 A N 1.200 124.055 122.820 0.058 0.000 2.449 133 A HA 0.719 5.038 4.320 -0.001 0.000 0.302 133 A C -0.298 177.309 177.584 0.039 0.000 1.048 133 A CA -0.559 51.514 52.037 0.060 0.000 0.708 133 A CB 1.774 20.845 19.000 0.118 0.000 1.274 133 A HN 0.709 nan 8.150 nan 0.000 0.410 134 S N 0.892 116.610 115.700 0.029 0.000 2.593 134 S HA 0.277 4.746 4.470 -0.001 0.000 0.269 134 S C 0.700 175.306 174.600 0.010 0.000 1.334 134 S CA 0.358 58.571 58.200 0.022 0.000 1.015 134 S CB 0.625 63.842 63.200 0.028 0.000 0.912 134 S HN 0.720 nan 8.310 nan 0.000 0.541 135 E N 2.149 122.352 120.200 0.006 0.000 2.187 135 E HA -0.294 4.055 4.350 -0.001 0.000 0.199 135 E C 1.396 177.999 176.600 0.005 0.000 1.004 135 E CA 2.016 58.417 56.400 0.003 0.000 0.813 135 E CB -0.905 28.794 29.700 -0.001 0.000 0.736 135 E HN 0.973 nan 8.360 nan 0.000 0.468 136 N N -0.018 118.682 118.700 0.001 0.000 2.467 136 N HA -0.042 4.698 4.740 -0.001 0.000 0.184 136 N C -0.139 175.356 175.510 -0.025 0.000 1.106 136 N CA 0.233 53.281 53.050 -0.003 0.000 0.892 136 N CB 0.106 38.594 38.487 0.002 0.000 0.969 136 N HN -0.146 nan 8.380 nan 0.000 0.454 137 T N 1.241 115.766 114.554 -0.049 0.000 2.930 137 T HA 0.277 4.627 4.350 -0.001 0.000 0.306 137 T C 0.070 174.675 174.700 -0.158 0.000 1.045 137 T CA -0.365 61.645 62.100 -0.151 0.000 1.134 137 T CB 1.249 69.980 68.868 -0.227 0.000 0.961 137 T HN 0.202 nan 8.240 nan 0.000 0.545 138 V N 0.660 120.429 119.914 -0.243 0.000 2.876 138 V HA 0.826 4.945 4.120 -0.001 0.000 0.312 138 V C -1.255 174.655 176.094 -0.307 0.000 1.085 138 V CA -1.300 60.917 62.300 -0.138 0.000 0.945 138 V CB 1.623 33.428 31.823 -0.029 0.000 1.017 138 V HN 0.689 nan 8.190 nan 0.000 0.428 139 F N 2.115 122.119 119.950 0.091 0.000 2.495 139 F HA 0.840 5.366 4.527 -0.001 0.000 0.327 139 F C 0.176 176.031 175.800 0.091 0.000 1.103 139 F CA -0.166 57.910 58.000 0.127 0.000 0.949 139 F CB 2.004 41.124 39.000 0.199 0.000 1.142 139 F HN 0.773 nan 8.300 nan 0.000 0.457 140 Q N 1.413 121.338 119.800 0.208 0.000 2.472 140 Q HA 0.189 4.528 4.340 -0.001 0.000 0.281 140 Q C -2.108 173.833 176.000 -0.099 0.000 0.997 140 Q CA -0.798 54.965 55.803 -0.068 0.000 0.828 140 Q CB 2.379 31.052 28.738 -0.108 0.000 1.443 140 Q HN 0.598 nan 8.270 nan 0.000 0.390 141 D N 3.413 123.598 120.400 -0.358 0.000 2.494 141 D HA 0.136 4.775 4.640 -0.001 0.000 0.217 141 D C 0.534 176.729 176.300 -0.175 0.000 1.153 141 D CA 0.019 53.916 54.000 -0.171 0.000 0.954 141 D CB 0.450 41.148 40.800 -0.170 0.000 1.034 141 D HN 0.685 nan 8.370 nan 0.000 0.518 142 M N 4.454 123.972 119.600 -0.137 0.000 2.098 142 M HA 0.042 4.522 4.480 -0.001 0.000 0.262 142 M C -1.027 175.181 176.300 -0.152 0.000 1.072 142 M CA 0.942 56.159 55.300 -0.138 0.000 1.133 142 M CB -0.411 32.128 32.600 -0.102 0.000 1.344 142 M HN 0.141 nan 8.290 nan 0.000 0.414 143 P HA -0.075 nan 4.420 nan 0.000 0.220 143 P C 0.539 177.701 177.300 -0.230 0.000 1.152 143 P CA 1.609 64.557 63.100 -0.254 0.000 0.812 143 P CB -0.307 31.190 31.700 -0.339 0.000 0.792 144 H N -0.290 118.741 119.070 -0.064 0.000 2.276 144 H HA -0.013 4.542 4.556 -0.001 0.000 0.301 144 H C 1.822 177.109 175.328 -0.068 0.000 1.073 144 H CA 1.038 57.055 56.048 -0.052 0.000 1.311 144 H CB -0.758 28.967 29.762 -0.061 0.000 1.379 144 H HN -0.035 nan 8.280 nan 0.000 0.494 145 L N 0.807 122.050 121.223 0.034 0.000 2.376 145 L HA -0.079 4.261 4.340 -0.001 0.000 0.219 145 L C 1.544 178.387 176.870 -0.045 0.000 1.133 145 L CA 0.866 55.695 54.840 -0.018 0.000 0.816 145 L CB -0.377 41.657 42.059 -0.041 0.000 0.933 145 L HN 0.270 nan 8.230 nan 0.000 0.449 146 N N -0.205 118.456 118.700 -0.065 0.000 2.188 146 N HA -0.088 4.652 4.740 -0.001 0.000 0.184 146 N C 1.810 177.268 175.510 -0.086 0.000 1.018 146 N CA 1.389 54.391 53.050 -0.081 0.000 0.858 146 N CB -0.159 38.270 38.487 -0.097 0.000 0.989 146 N HN 0.343 nan 8.380 nan 0.000 0.426 147 A N -0.763 122.012 122.820 -0.074 0.000 2.147 147 A HA 0.436 4.755 4.320 -0.001 0.000 0.211 147 A C 1.346 178.902 177.584 -0.047 0.000 1.160 147 A CA 0.824 52.813 52.037 -0.079 0.000 0.781 147 A CB -0.214 18.764 19.000 -0.036 0.000 0.842 147 A HN 0.297 nan 8.150 nan 0.000 0.475 148 G N -0.210 108.572 108.800 -0.029 0.000 2.142 148 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.225 148 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.225 148 G C 0.081 174.967 174.900 -0.023 0.000 1.015 148 G CA 0.295 45.380 45.100 -0.025 0.000 0.716 148 G HN 1.376 nan 8.290 nan 0.000 0.508 149 I N -2.962 117.608 120.570 0.000 0.000 2.957 149 I HA 0.844 5.014 4.170 -0.001 0.000 0.310 149 I C 0.470 176.577 176.117 -0.017 0.000 1.063 149 I CA -1.726 59.562 61.300 -0.020 0.000 1.033 149 I CB 1.949 39.945 38.000 -0.007 0.000 1.230 149 I HN -0.117 nan 8.210 nan 0.000 0.447 150 V N 3.620 123.478 119.914 -0.093 0.000 2.655 150 V HA 0.152 4.271 4.120 -0.001 0.000 0.300 150 V C -1.793 174.126 176.094 -0.292 0.000 1.044 150 V CA -0.904 61.290 62.300 -0.175 0.000 1.095 150 V CB 0.348 32.043 31.823 -0.214 0.000 0.952 150 V HN 0.679 nan 8.190 nan 0.000 0.485 151 P HA 0.125 nan 4.420 nan 0.000 0.235 151 P C 0.650 177.640 177.300 -0.517 0.000 1.765 151 P CA 0.246 62.877 63.100 -0.781 0.000 1.034 151 P CB 0.073 31.541 31.700 -0.387 0.000 1.984 152 G N 1.657 110.174 108.800 -0.472 0.000 3.393 152 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.255 152 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.255 152 G C 0.445 175.262 174.900 -0.138 0.000 1.097 152 G CA -0.239 44.558 45.100 -0.506 0.000 0.780 152 G HN 0.319 nan 8.290 nan 0.000 0.540 153 D N -1.026 119.432 120.400 0.098 0.000 2.358 153 D HA 0.303 4.943 4.640 -0.001 0.000 0.224 153 D C 1.544 178.048 176.300 0.339 0.000 1.123 153 D CA 0.106 54.280 54.000 0.290 0.000 0.833 153 D CB -0.032 41.006 40.800 0.396 0.000 0.946 153 D HN 0.325 nan 8.370 nan 0.000 0.505 154 G N 0.015 109.081 108.800 0.444 0.000 2.352 154 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.204 154 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.204 154 G C 1.216 176.224 174.900 0.180 0.000 1.004 154 G CA 0.300 45.539 45.100 0.232 0.000 0.648 154 G HN 0.676 nan 8.290 nan 0.000 0.491 155 V N 0.117 120.215 119.914 0.307 0.000 2.469 155 V HA -0.128 3.991 4.120 -0.001 0.000 0.251 155 V C 2.387 178.662 176.094 0.302 0.000 1.064 155 V CA 2.912 65.433 62.300 0.368 0.000 1.066 155 V CB -1.530 30.567 31.823 0.457 0.000 0.667 155 V HN 0.933 nan 8.190 nan 0.000 0.461 156 H N -0.543 118.568 119.070 0.069 0.000 2.491 156 H HA 0.133 4.689 4.556 -0.001 0.000 0.290 156 H C 1.887 177.232 175.328 0.029 0.000 1.050 156 H CA 1.644 57.701 56.048 0.016 0.000 1.309 156 H CB -0.389 29.340 29.762 -0.055 0.000 1.392 156 H HN 0.479 nan 8.280 nan 0.000 0.554 157 I N 0.085 120.399 120.570 -0.427 0.000 2.729 157 I HA -0.044 4.125 4.170 -0.001 0.000 0.256 157 I C 1.903 177.920 176.117 -0.167 0.000 1.115 157 I CA 0.315 61.414 61.300 -0.334 0.000 1.446 157 I CB 0.142 37.897 38.000 -0.409 0.000 1.176 157 I HN 0.187 nan 8.210 nan 0.000 0.446 158 L N -0.951 120.182 121.223 -0.151 0.000 2.209 158 L HA -0.050 4.290 4.340 -0.001 0.000 0.207 158 L C 2.277 178.982 176.870 -0.275 0.000 1.094 158 L CA 1.083 55.792 54.840 -0.218 0.000 0.790 158 L CB -0.411 41.491 42.059 -0.262 0.000 0.932 158 L HN 0.311 nan 8.230 nan 0.000 0.447 159 W N 0.943 122.190 121.300 -0.088 0.000 2.379 159 W HA -0.089 4.571 4.660 -0.001 0.000 0.307 159 W C -0.400 176.038 176.519 -0.135 0.000 1.200 159 W CA 0.774 58.036 57.345 -0.138 0.000 1.297 159 W CB -1.498 27.931 29.460 -0.051 0.000 1.140 159 W HN 0.066 nan 8.180 nan 0.000 0.507 160 P HA -0.151 nan 4.420 nan 0.000 0.220 160 P C 1.542 178.816 177.300 -0.043 0.000 1.148 160 P CA 1.443 64.556 63.100 0.021 0.000 0.803 160 P CB -0.164 31.531 31.700 -0.008 0.000 0.782 161 L N -1.139 120.035 121.223 -0.082 0.000 2.056 161 L HA -0.139 4.200 4.340 -0.001 0.000 0.207 161 L C 2.404 179.201 176.870 -0.121 0.000 1.078 161 L CA 1.552 56.328 54.840 -0.107 0.000 0.749 161 L CB -0.952 41.026 42.059 -0.135 0.000 0.901 161 L HN -0.032 nan 8.230 nan 0.000 0.433 162 A N -0.210 122.504 122.820 -0.176 0.000 1.873 162 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 162 A C 1.999 179.516 177.584 -0.113 0.000 1.186 162 A CA 1.275 53.184 52.037 -0.213 0.000 0.616 162 A CB -0.480 18.262 19.000 -0.430 0.000 0.823 162 A HN 0.397 nan 8.150 nan 0.000 0.442 163 L N -1.102 120.095 121.223 -0.044 0.000 2.607 163 L HA 0.358 4.697 4.340 -0.001 0.000 0.228 163 L C 1.053 177.934 176.870 0.019 0.000 1.123 163 L CA 0.218 55.056 54.840 -0.003 0.000 0.890 163 L CB -0.599 41.478 42.059 0.030 0.000 1.103 163 L HN 0.618 nan 8.230 nan 0.000 0.468 164 G N 0.193 108.992 108.800 -0.001 0.000 2.730 164 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.686 164 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.686 164 G C -0.109 174.758 174.900 -0.055 0.000 1.343 164 G CA -0.659 44.446 45.100 0.008 0.000 0.826 164 G HN 0.038 nan 8.290 nan 0.000 0.582 165 L N 0.804 121.905 121.223 -0.203 0.000 2.650 165 L HA 0.183 4.523 4.340 -0.001 0.000 0.235 165 L C 1.731 178.088 176.870 -0.855 0.000 1.149 165 L CA 0.663 55.226 54.840 -0.462 0.000 0.887 165 L CB -0.326 41.447 42.059 -0.477 0.000 1.021 165 L HN 0.651 nan 8.230 nan 0.000 0.441 166 Y N -2.203 118.147 120.300 0.083 0.000 2.624 166 Y HA 0.049 4.599 4.550 -0.001 0.000 0.260 166 Y C 2.482 178.463 175.900 0.135 0.000 1.090 166 Y CA -0.197 57.959 58.100 0.093 0.000 1.347 166 Y CB -0.234 38.255 38.460 0.048 0.000 1.349 166 Y HN -0.136 nan 8.280 nan 0.000 0.502 167 R N 1.220 121.853 120.500 0.222 0.000 2.127 167 R HA -0.071 4.268 4.340 -0.001 0.000 0.238 167 R C 2.153 178.605 176.300 0.254 0.000 1.134 167 R CA 1.695 57.918 56.100 0.205 0.000 0.975 167 R CB -1.107 29.268 30.300 0.126 0.000 0.865 167 R HN 0.461 nan 8.270 nan 0.000 0.447 168 G N -0.028 108.872 108.800 0.166 0.000 2.418 168 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 168 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 168 G C 1.399 176.444 174.900 0.243 0.000 1.158 168 G CA 0.735 45.948 45.100 0.190 0.000 0.771 168 G HN 0.342 nan 8.290 nan 0.000 0.545 169 R N -1.193 119.423 120.500 0.194 0.000 2.090 169 R HA -0.002 4.337 4.340 -0.001 0.000 0.228 169 R C 2.290 178.801 176.300 0.352 0.000 1.110 169 R CA 1.007 57.247 56.100 0.234 0.000 0.973 169 R CB -0.547 29.896 30.300 0.238 0.000 0.869 169 R HN 0.482 nan 8.270 nan 0.000 0.440 170 Y N 0.916 121.352 120.300 0.228 0.000 2.128 170 Y HA -0.322 4.228 4.550 -0.001 0.000 0.284 170 Y C 2.066 178.072 175.900 0.176 0.000 1.154 170 Y CA 1.758 59.979 58.100 0.201 0.000 1.149 170 Y CB -0.458 38.098 38.460 0.160 0.000 0.976 170 Y HN 0.019 nan 8.280 nan 0.000 0.505 171 F N 0.127 120.157 119.950 0.132 0.000 2.126 171 F HA -0.256 4.271 4.527 -0.001 0.000 0.299 171 F C 1.804 177.496 175.800 -0.179 0.000 1.096 171 F CA 1.923 59.885 58.000 -0.065 0.000 1.255 171 F CB -0.499 38.450 39.000 -0.084 0.000 0.997 171 F HN 0.068 nan 8.300 nan 0.000 0.479 172 L N -1.357 119.826 121.223 -0.066 0.000 2.044 172 L HA -0.148 4.192 4.340 -0.001 0.000 0.205 172 L C 2.428 179.140 176.870 -0.263 0.000 1.075 172 L CA 1.209 55.898 54.840 -0.251 0.000 0.747 172 L CB -0.857 41.113 42.059 -0.149 0.000 0.903 172 L HN 0.095 nan 8.230 nan 0.000 0.435 173 F N 0.274 120.132 119.950 -0.153 0.000 2.293 173 F HA -0.173 4.354 4.527 -0.001 0.000 0.300 173 F C 2.569 178.231 175.800 -0.231 0.000 1.086 173 F CA 1.476 59.384 58.000 -0.153 0.000 1.375 173 F CB -0.048 38.893 39.000 -0.098 0.000 1.045 173 F HN 0.176 nan 8.300 nan 0.000 0.516 174 T N -3.193 111.257 114.554 -0.173 0.000 3.069 174 T HA 0.083 4.432 4.350 -0.001 0.000 0.252 174 T C 0.611 175.125 174.700 -0.309 0.000 1.053 174 T CA -0.124 61.800 62.100 -0.293 0.000 0.964 174 T CB -0.127 68.406 68.868 -0.558 0.000 1.005 174 T HN 0.310 nan 8.240 nan 0.000 0.532 175 Q N 1.066 120.645 119.800 -0.368 0.000 2.451 175 Q HA -0.188 4.151 4.340 -0.001 0.000 0.305 175 Q C -0.123 175.603 176.000 -0.458 0.000 1.345 175 Q CA 0.515 56.057 55.803 -0.436 0.000 0.854 175 Q CB -1.615 26.961 28.738 -0.270 0.000 1.162 175 Q HN 0.829 nan 8.270 nan 0.000 0.440 176 E N 1.114 120.976 120.200 -0.562 0.000 2.442 176 E HA 0.033 4.383 4.350 -0.001 0.000 0.262 176 E C -0.491 175.933 176.600 -0.293 0.000 1.004 176 E CA 0.365 56.568 56.400 -0.328 0.000 0.928 176 E CB 0.649 30.293 29.700 -0.092 0.000 0.937 176 E HN 0.091 nan 8.360 nan 0.000 0.446 177 K N 4.140 124.500 120.400 -0.067 0.000 2.206 177 K HA 0.386 4.705 4.320 -0.001 0.000 0.264 177 K C -0.749 175.939 176.600 0.145 0.000 0.967 177 K CA -0.510 55.794 56.287 0.028 0.000 0.844 177 K CB 1.135 33.635 32.500 0.001 0.000 1.099 177 K HN 0.424 nan 8.250 nan 0.000 0.441 178 L N 2.831 124.199 121.223 0.242 0.000 2.313 178 L HA 0.329 4.669 4.340 -0.001 0.000 0.283 178 L C 0.704 177.727 176.870 0.255 0.000 1.013 178 L CA -0.860 54.131 54.840 0.253 0.000 0.816 178 L CB 1.725 43.948 42.059 0.273 0.000 1.236 178 L HN 0.762 nan 8.230 nan 0.000 0.419 179 T N -0.634 114.030 114.554 0.183 0.000 2.766 179 T HA 0.282 4.631 4.350 -0.001 0.000 0.295 179 T C 1.315 176.150 174.700 0.224 0.000 1.024 179 T CA -0.001 62.192 62.100 0.156 0.000 1.018 179 T CB 1.409 70.341 68.868 0.106 0.000 1.002 179 T HN 0.638 nan 8.240 nan 0.000 0.532 180 A N 0.397 123.324 122.820 0.178 0.000 1.908 180 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 180 A C 2.412 180.112 177.584 0.194 0.000 1.181 180 A CA 2.101 54.269 52.037 0.218 0.000 0.627 180 A CB -1.290 17.778 19.000 0.114 0.000 0.818 180 A HN 0.907 nan 8.150 nan 0.000 0.445 181 Q N -0.175 119.708 119.800 0.137 0.000 2.084 181 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 181 Q C 2.121 178.233 176.000 0.187 0.000 0.978 181 Q CA 2.333 58.223 55.803 0.144 0.000 0.844 181 Q CB -0.448 28.344 28.738 0.091 0.000 0.898 181 Q HN 0.757 nan 8.270 nan 0.000 0.426 182 Q N -0.681 119.210 119.800 0.152 0.000 2.050 182 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 182 Q C 2.067 178.132 176.000 0.109 0.000 0.980 182 Q CA 1.513 57.392 55.803 0.127 0.000 0.840 182 Q CB -0.334 28.478 28.738 0.123 0.000 0.898 182 Q HN 0.533 nan 8.270 nan 0.000 0.424 183 A N 0.115 123.015 122.820 0.132 0.000 1.972 183 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 183 A C 1.878 179.473 177.584 0.018 0.000 1.169 183 A CA 1.354 53.407 52.037 0.027 0.000 0.635 183 A CB -0.792 18.201 19.000 -0.011 0.000 0.810 183 A HN 0.539 nan 8.150 nan 0.000 0.446 184 Y N 0.930 121.224 120.300 -0.010 0.000 2.145 184 Y HA -0.193 4.356 4.550 -0.001 0.000 0.286 184 Y C 2.153 178.051 175.900 -0.004 0.000 1.145 184 Y CA 2.232 60.323 58.100 -0.015 0.000 1.148 184 Y CB -0.388 38.081 38.460 0.016 0.000 0.981 184 Y HN 0.472 nan 8.280 nan 0.000 0.507 185 E N 0.071 120.264 120.200 -0.012 0.000 2.204 185 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 185 E C 1.722 178.250 176.600 -0.120 0.000 0.990 185 E CA 1.323 57.663 56.400 -0.100 0.000 0.821 185 E CB -0.233 29.486 29.700 0.032 0.000 0.750 185 E HN 0.498 nan 8.360 nan 0.000 0.477 186 L N 0.735 121.907 121.223 -0.085 0.000 2.612 186 L HA 0.083 4.422 4.340 -0.001 0.000 0.230 186 L C 0.109 176.911 176.870 -0.114 0.000 1.140 186 L CA -0.126 54.666 54.840 -0.081 0.000 0.896 186 L CB -0.100 41.927 42.059 -0.054 0.000 1.065 186 L HN 0.114 nan 8.230 nan 0.000 0.447 187 N N -1.855 116.752 118.700 -0.154 0.000 2.878 187 N HA -0.174 4.565 4.740 -0.001 0.000 0.247 187 N C 1.007 176.466 175.510 -0.086 0.000 1.021 187 N CA 1.008 53.992 53.050 -0.110 0.000 0.873 187 N CB -1.426 37.012 38.487 -0.081 0.000 1.128 187 N HN 0.177 nan 8.380 nan 0.000 0.571 188 V N -0.110 119.673 119.914 -0.219 0.000 2.379 188 V HA 0.013 4.132 4.120 -0.001 0.000 0.243 188 V C 1.292 177.021 176.094 -0.609 0.000 1.035 188 V CA 1.155 63.229 62.300 -0.377 0.000 1.035 188 V CB 0.232 31.776 31.823 -0.464 0.000 0.673 188 V HN 0.119 nan 8.190 nan 0.000 0.457 189 V N 0.087 119.739 119.914 -0.436 0.000 2.481 189 V HA 0.247 4.367 4.120 -0.001 0.000 0.286 189 V C 0.747 176.670 176.094 -0.285 0.000 1.042 189 V CA -0.134 61.947 62.300 -0.366 0.000 0.928 189 V CB 1.112 32.937 31.823 0.004 0.000 0.986 189 V HN 0.538 nan 8.190 nan 0.000 0.462 190 H N 1.732 120.874 119.070 0.120 0.000 2.604 190 H HA 0.353 4.908 4.556 -0.001 0.000 0.273 190 H C 0.011 175.492 175.328 0.256 0.000 0.971 190 H CA 0.031 56.165 56.048 0.144 0.000 1.249 190 H CB 0.775 30.564 29.762 0.043 0.000 1.449 190 H HN 0.604 nan 8.280 nan 0.000 0.512 191 E N 0.911 121.248 120.200 0.229 0.000 2.321 191 E HA 0.371 4.721 4.350 -0.001 0.000 0.278 191 E C -1.420 175.192 176.600 0.020 0.000 0.902 191 E CA -0.640 55.825 56.400 0.107 0.000 0.758 191 E CB 3.531 33.284 29.700 0.088 0.000 1.213 191 E HN -0.128 nan 8.360 nan 0.000 0.426 192 V N 3.869 123.720 119.914 -0.104 0.000 2.398 192 V HA 0.389 4.509 4.120 -0.001 0.000 0.286 192 V C -0.508 175.548 176.094 -0.062 0.000 1.026 192 V CA -0.680 61.569 62.300 -0.085 0.000 0.868 192 V CB 1.041 32.769 31.823 -0.158 0.000 0.982 192 V HN 0.482 nan 8.190 nan 0.000 0.443 193 L N 6.034 127.246 121.223 -0.017 0.000 2.354 193 L HA 0.634 4.974 4.340 -0.001 0.000 0.264 193 L C -2.574 174.297 176.870 0.001 0.000 1.008 193 L CA -2.210 52.627 54.840 -0.004 0.000 0.819 193 L CB 2.234 44.305 42.059 0.019 0.000 1.339 193 L HN 0.356 nan 8.230 nan 0.000 0.420 194 P HA 0.087 nan 4.420 nan 0.000 0.267 194 P C 0.513 177.823 177.300 0.017 0.000 1.200 194 P CA -0.012 63.092 63.100 0.007 0.000 0.772 194 P CB 0.580 32.283 31.700 0.005 0.000 0.855 195 Q N 1.513 121.323 119.800 0.017 0.000 2.133 195 Q HA -0.223 4.116 4.340 -0.001 0.000 0.208 195 Q C 1.828 177.844 176.000 0.027 0.000 0.991 195 Q CA 2.430 58.247 55.803 0.025 0.000 0.867 195 Q CB -0.587 28.163 28.738 0.021 0.000 0.911 195 Q HN 0.612 nan 8.270 nan 0.000 0.417 196 S N -0.401 115.311 115.700 0.019 0.000 2.515 196 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 196 S C 1.399 176.013 174.600 0.023 0.000 0.987 196 S CA 0.513 58.724 58.200 0.017 0.000 0.936 196 S CB 0.236 63.441 63.200 0.009 0.000 0.766 196 S HN 0.124 nan 8.310 nan 0.000 0.528 197 K N 0.271 120.689 120.400 0.028 0.000 2.373 197 K HA 0.376 4.695 4.320 -0.001 0.000 0.200 197 K C 1.438 178.071 176.600 0.055 0.000 1.054 197 K CA -0.059 56.250 56.287 0.036 0.000 1.065 197 K CB -0.286 32.231 32.500 0.027 0.000 0.886 197 K HN 0.347 nan 8.250 nan 0.000 0.546 198 L N 1.076 122.334 121.223 0.058 0.000 1.989 198 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 198 L C 1.862 178.798 176.870 0.109 0.000 1.071 198 L CA 1.809 56.694 54.840 0.074 0.000 0.749 198 L CB -0.322 41.780 42.059 0.072 0.000 0.890 198 L HN 0.010 nan 8.230 nan 0.000 0.431 199 M N -0.742 118.935 119.600 0.129 0.000 2.200 199 M HA -0.148 4.332 4.480 -0.001 0.000 0.265 199 M C 2.219 178.691 176.300 0.285 0.000 1.066 199 M CA 1.492 56.922 55.300 0.216 0.000 1.127 199 M CB -1.353 31.368 32.600 0.201 0.000 1.379 199 M HN 0.477 nan 8.290 nan 0.000 0.420 200 E N 0.387 120.689 120.200 0.170 0.000 2.085 200 E HA -0.267 4.083 4.350 -0.001 0.000 0.194 200 E C 2.183 178.893 176.600 0.182 0.000 0.994 200 E CA 1.404 57.897 56.400 0.156 0.000 0.801 200 E CB 0.074 29.820 29.700 0.075 0.000 0.743 200 E HN 0.191 nan 8.360 nan 0.000 0.453 201 R N 0.732 121.313 120.500 0.135 0.000 2.075 201 R HA -0.033 4.306 4.340 -0.001 0.000 0.232 201 R C 2.051 178.420 176.300 0.115 0.000 1.126 201 R CA 1.754 57.919 56.100 0.109 0.000 0.963 201 R CB -0.941 29.405 30.300 0.077 0.000 0.858 201 R HN 0.223 nan 8.270 nan 0.000 0.435 202 A N -0.620 122.273 122.820 0.122 0.000 1.908 202 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 202 A C 2.110 179.701 177.584 0.013 0.000 1.181 202 A CA 1.613 53.680 52.037 0.050 0.000 0.627 202 A CB -1.152 17.866 19.000 0.030 0.000 0.818 202 A HN 0.583 nan 8.150 nan 0.000 0.445 203 W N -0.292 121.033 121.300 0.043 0.000 2.436 203 W HA -0.003 4.656 4.660 -0.002 0.000 0.284 203 W C 2.310 178.852 176.519 0.038 0.000 1.225 203 W CA 1.221 58.593 57.345 0.045 0.000 1.271 203 W CB -0.070 29.419 29.460 0.048 0.000 1.114 203 W HN 0.557 nan 8.180 nan 0.000 0.559 204 E N 0.652 120.996 120.200 0.240 0.000 2.051 204 E HA -0.234 4.116 4.350 -0.001 0.000 0.192 204 E C 1.967 178.621 176.600 0.090 0.000 0.991 204 E CA 1.841 58.328 56.400 0.146 0.000 0.799 204 E CB -0.407 29.359 29.700 0.111 0.000 0.748 204 E HN 0.222 nan 8.360 nan 0.000 0.449 205 I N 0.874 121.481 120.570 0.061 0.000 2.226 205 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 205 I C 2.582 178.698 176.117 -0.002 0.000 1.100 205 I CA 1.013 62.327 61.300 0.024 0.000 1.374 205 I CB -0.371 37.637 38.000 0.013 0.000 1.057 205 I HN 0.209 nan 8.210 nan 0.000 0.413 206 A N 0.802 123.601 122.820 -0.036 0.000 1.902 206 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 206 A C 2.391 179.967 177.584 -0.014 0.000 1.181 206 A CA 1.459 53.444 52.037 -0.087 0.000 0.623 206 A CB -0.560 18.282 19.000 -0.264 0.000 0.818 206 A HN 0.314 nan 8.150 nan 0.000 0.443 207 R N -1.027 119.509 120.500 0.060 0.000 2.096 207 R HA -0.089 4.251 4.340 -0.001 0.000 0.235 207 R C 2.254 178.584 176.300 0.050 0.000 1.127 207 R CA 1.796 57.949 56.100 0.088 0.000 0.968 207 R CB -0.661 29.721 30.300 0.138 0.000 0.861 207 R HN 0.537 nan 8.270 nan 0.000 0.440 208 T N 1.525 116.102 114.554 0.038 0.000 2.737 208 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 208 T C 1.879 176.584 174.700 0.009 0.000 1.038 208 T CA 0.970 63.084 62.100 0.023 0.000 1.144 208 T CB -0.130 68.750 68.868 0.021 0.000 0.866 208 T HN 0.117 nan 8.240 nan 0.000 0.434 209 L N 0.804 122.025 121.223 -0.002 0.000 2.046 209 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 209 L C 2.900 179.763 176.870 -0.012 0.000 1.077 209 L CA 1.193 56.023 54.840 -0.015 0.000 0.747 209 L CB -0.554 41.486 42.059 -0.031 0.000 0.896 209 L HN 0.240 nan 8.230 nan 0.000 0.432 210 A N -0.413 122.405 122.820 -0.004 0.000 2.178 210 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 210 A C 2.158 179.746 177.584 0.006 0.000 1.157 210 A CA 1.187 53.226 52.037 0.002 0.000 0.689 210 A CB -0.343 18.670 19.000 0.021 0.000 0.787 210 A HN 0.359 nan 8.150 nan 0.000 0.465 211 K N -0.117 120.288 120.400 0.008 0.000 2.365 211 K HA -0.019 4.300 4.320 -0.001 0.000 0.199 211 K C 0.329 176.927 176.600 -0.003 0.000 1.045 211 K CA 0.286 56.578 56.287 0.007 0.000 0.962 211 K CB 0.018 32.525 32.500 0.011 0.000 0.759 211 K HN 0.482 nan 8.250 nan 0.000 0.469 212 Q N 1.166 120.960 119.800 -0.010 0.000 2.421 212 Q HA 0.119 4.458 4.340 -0.001 0.000 0.255 212 Q C -2.299 173.686 176.000 -0.026 0.000 1.013 212 Q CA -1.713 54.079 55.803 -0.019 0.000 0.895 212 Q CB -0.090 28.633 28.738 -0.025 0.000 1.271 212 Q HN 0.002 nan 8.270 nan 0.000 0.460 213 P HA 0.018 nan 4.420 nan 0.000 0.267 213 P C 0.475 177.735 177.300 -0.067 0.000 1.200 213 P CA 0.197 63.271 63.100 -0.044 0.000 0.772 213 P CB 0.470 32.143 31.700 -0.045 0.000 0.855 214 T N 1.587 116.096 114.554 -0.075 0.000 2.684 214 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 214 T C 1.725 176.324 174.700 -0.169 0.000 1.036 214 T CA 1.315 63.356 62.100 -0.097 0.000 1.148 214 T CB -0.622 68.197 68.868 -0.082 0.000 0.863 214 T HN 0.311 nan 8.240 nan 0.000 0.436 215 L N 1.067 122.156 121.223 -0.223 0.000 2.131 215 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 215 L C 2.636 179.286 176.870 -0.367 0.000 1.092 215 L CA 1.000 55.578 54.840 -0.437 0.000 0.759 215 L CB -0.564 41.235 42.059 -0.433 0.000 0.903 215 L HN 0.252 nan 8.230 nan 0.000 0.435 216 N N 0.480 119.078 118.700 -0.170 0.000 2.120 216 N HA -0.162 4.577 4.740 -0.001 0.000 0.188 216 N C 1.871 177.343 175.510 -0.063 0.000 1.024 216 N CA 1.265 54.267 53.050 -0.080 0.000 0.852 216 N CB -0.135 38.327 38.487 -0.041 0.000 1.003 216 N HN 0.190 nan 8.380 nan 0.000 0.424 217 L N 0.093 121.269 121.223 -0.079 0.000 2.012 217 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 217 L C 2.498 179.337 176.870 -0.052 0.000 1.073 217 L CA 1.209 56.014 54.840 -0.058 0.000 0.748 217 L CB -0.301 41.722 42.059 -0.060 0.000 0.891 217 L HN 0.197 nan 8.230 nan 0.000 0.431 218 R N -0.976 119.463 120.500 -0.101 0.000 2.066 218 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 218 R C 2.251 178.620 176.300 0.116 0.000 1.131 218 R CA 1.635 57.701 56.100 -0.056 0.000 0.955 218 R CB -0.446 29.750 30.300 -0.174 0.000 0.851 218 R HN 0.398 nan 8.270 nan 0.000 0.432 219 Y N -0.160 120.120 120.300 -0.033 0.000 2.457 219 Y HA -0.062 4.487 4.550 -0.002 0.000 0.292 219 Y C 2.398 178.276 175.900 -0.037 0.000 1.125 219 Y CA 0.258 58.338 58.100 -0.034 0.000 1.254 219 Y CB 0.154 38.598 38.460 -0.028 0.000 1.012 219 Y HN 0.088 nan 8.280 nan 0.000 0.555 220 T N 0.030 114.648 114.554 0.107 0.000 2.777 220 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 220 T C 1.846 176.555 174.700 0.016 0.000 1.040 220 T CA 1.345 63.469 62.100 0.040 0.000 1.141 220 T CB -0.219 68.654 68.868 0.009 0.000 0.868 220 T HN 0.170 nan 8.240 nan 0.000 0.444 221 R N 1.337 121.846 120.500 0.015 0.000 2.091 221 R HA -0.047 4.292 4.340 -0.001 0.000 0.238 221 R C 2.141 178.437 176.300 -0.007 0.000 1.136 221 R CA 1.410 57.504 56.100 -0.009 0.000 0.959 221 R CB -1.153 29.136 30.300 -0.018 0.000 0.856 221 R HN 0.249 nan 8.270 nan 0.000 0.437 222 V N 0.857 120.787 119.914 0.028 0.000 2.295 222 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 222 V C 2.394 178.471 176.094 -0.027 0.000 1.049 222 V CA 2.041 64.340 62.300 -0.001 0.000 1.024 222 V CB -1.029 30.797 31.823 0.004 0.000 0.648 222 V HN 0.577 nan 8.190 nan 0.000 0.447 223 A N -0.594 122.217 122.820 -0.016 0.000 1.933 223 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 223 A C 2.110 179.671 177.584 -0.037 0.000 1.175 223 A CA 1.655 53.673 52.037 -0.031 0.000 0.628 223 A CB -0.496 18.493 19.000 -0.018 0.000 0.814 223 A HN 0.520 nan 8.150 nan 0.000 0.444 224 L N -0.094 121.107 121.223 -0.036 0.000 2.599 224 L HA -0.006 4.334 4.340 -0.001 0.000 0.230 224 L C 1.910 178.746 176.870 -0.057 0.000 1.141 224 L CA 1.247 56.058 54.840 -0.048 0.000 0.877 224 L CB -0.068 41.961 42.059 -0.050 0.000 1.009 224 L HN 0.645 nan 8.230 nan 0.000 0.447 225 T N -5.752 108.769 114.554 -0.055 0.000 3.040 225 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 225 T C 1.413 176.077 174.700 -0.061 0.000 1.005 225 T CA -0.242 61.820 62.100 -0.064 0.000 0.906 225 T CB 0.444 69.270 68.868 -0.069 0.000 1.082 225 T HN 0.177 nan 8.240 nan 0.000 0.531 226 Q N 1.727 121.494 119.800 -0.055 0.000 2.030 226 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 226 Q C 2.502 178.472 176.000 -0.051 0.000 0.986 226 Q CA 1.566 57.337 55.803 -0.053 0.000 0.843 226 Q CB -0.149 28.559 28.738 -0.051 0.000 0.904 226 Q HN 0.587 nan 8.270 nan 0.000 0.420 227 R N -0.128 120.341 120.500 -0.051 0.000 2.081 227 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 227 R C 2.431 178.697 176.300 -0.056 0.000 1.131 227 R CA 1.282 57.353 56.100 -0.050 0.000 0.960 227 R CB -0.362 29.909 30.300 -0.048 0.000 0.856 227 R HN 0.367 nan 8.270 nan 0.000 0.436 228 L N 1.532 122.716 121.223 -0.066 0.000 2.012 228 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 228 L C 1.850 178.677 176.870 -0.071 0.000 1.073 228 L CA 1.945 56.739 54.840 -0.076 0.000 0.748 228 L CB -0.370 41.637 42.059 -0.085 0.000 0.891 228 L HN 0.096 nan 8.230 nan 0.000 0.431 229 K N -0.838 119.523 120.400 -0.066 0.000 2.063 229 K HA -0.239 4.080 4.320 -0.001 0.000 0.208 229 K C 2.295 178.865 176.600 -0.050 0.000 1.048 229 K CA 1.820 58.071 56.287 -0.061 0.000 0.928 229 K CB -0.312 32.152 32.500 -0.059 0.000 0.713 229 K HN 0.321 nan 8.250 nan 0.000 0.442 230 R N 1.290 121.763 120.500 -0.045 0.000 2.081 230 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 230 R C 2.158 178.438 176.300 -0.033 0.000 1.131 230 R CA 1.287 57.367 56.100 -0.035 0.000 0.960 230 R CB -0.267 30.014 30.300 -0.032 0.000 0.856 230 R HN 0.128 nan 8.270 nan 0.000 0.436 231 L N 0.169 121.365 121.223 -0.044 0.000 2.046 231 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 231 L C 2.478 179.314 176.870 -0.056 0.000 1.077 231 L CA 0.932 55.742 54.840 -0.050 0.000 0.747 231 L CB -0.367 41.652 42.059 -0.066 0.000 0.896 231 L HN 0.095 nan 8.230 nan 0.000 0.432 232 V N 0.014 119.892 119.914 -0.061 0.000 2.307 232 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 232 V C 2.230 178.311 176.094 -0.022 0.000 1.045 232 V CA 1.715 63.981 62.300 -0.056 0.000 1.024 232 V CB -0.660 31.130 31.823 -0.056 0.000 0.651 232 V HN 0.468 nan 8.190 nan 0.000 0.449 233 N N 0.183 118.870 118.700 -0.021 0.000 2.137 233 N HA -0.232 4.508 4.740 -0.001 0.000 0.190 233 N C 1.877 177.400 175.510 0.022 0.000 1.017 233 N CA 1.754 54.801 53.050 -0.005 0.000 0.859 233 N CB -0.350 38.129 38.487 -0.014 0.000 1.002 233 N HN 0.693 nan 8.380 nan 0.000 0.428 234 E N -0.281 119.930 120.200 0.018 0.000 2.085 234 E HA -0.121 4.229 4.350 -0.001 0.000 0.194 234 E C 1.460 178.119 176.600 0.098 0.000 0.994 234 E CA 1.458 57.883 56.400 0.041 0.000 0.801 234 E CB -0.119 29.596 29.700 0.025 0.000 0.743 234 E HN 0.402 nan 8.360 nan 0.000 0.453 235 G N -0.254 108.608 108.800 0.103 0.000 3.079 235 G HA2 0.002 3.962 3.960 -0.001 0.000 0.233 235 G HA3 0.002 3.962 3.960 -0.001 0.000 0.233 235 G C 1.162 176.263 174.900 0.334 0.000 1.062 235 G CA 0.036 45.270 45.100 0.223 0.000 0.809 235 G HN 0.238 nan 8.290 nan 0.000 0.535 236 I N 2.036 122.730 120.570 0.206 0.000 2.202 236 I HA 0.121 4.290 4.170 -0.001 0.000 0.242 236 I C 2.591 178.849 176.117 0.234 0.000 1.091 236 I CA 1.882 63.322 61.300 0.233 0.000 1.368 236 I CB -0.518 37.546 38.000 0.106 0.000 1.058 236 I HN 0.044 nan 8.210 nan 0.000 0.410 237 G N -0.785 108.131 108.800 0.193 0.000 2.418 237 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.217 237 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.217 237 G C 1.729 176.908 174.900 0.465 0.000 1.158 237 G CA 0.925 46.188 45.100 0.272 0.000 0.771 237 G HN 0.434 nan 8.290 nan 0.000 0.545 238 Y N 2.259 122.692 120.300 0.222 0.000 2.181 238 Y HA -0.048 4.501 4.550 -0.001 0.000 0.288 238 Y C 2.746 178.729 175.900 0.138 0.000 1.146 238 Y CA 1.055 59.261 58.100 0.178 0.000 1.164 238 Y CB -0.821 37.723 38.460 0.141 0.000 0.982 238 Y HN 0.125 nan 8.280 nan 0.000 0.515 239 G N -0.055 108.836 108.800 0.152 0.000 2.418 239 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.217 239 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.217 239 G C 1.789 176.677 174.900 -0.020 0.000 1.158 239 G CA 1.069 46.017 45.100 -0.253 0.000 0.771 239 G HN 0.445 nan 8.290 nan 0.000 0.545 240 L N 0.460 121.831 121.223 0.248 0.000 2.217 240 L HA 0.106 4.445 4.340 -0.001 0.000 0.211 240 L C 3.293 180.542 176.870 0.631 0.000 1.107 240 L CA 0.683 55.819 54.840 0.494 0.000 0.783 240 L CB -0.192 42.189 42.059 0.536 0.000 0.919 240 L HN 0.300 nan 8.230 nan 0.000 0.442 241 A N 0.217 123.326 122.820 0.482 0.000 1.872 241 A HA -0.114 4.206 4.320 -0.001 0.000 0.214 241 A C 2.214 179.857 177.584 0.099 0.000 1.187 241 A CA 1.127 53.326 52.037 0.270 0.000 0.614 241 A CB -0.590 18.549 19.000 0.232 0.000 0.826 241 A HN 0.312 nan 8.150 nan 0.000 0.442 242 L N -0.679 120.567 121.223 0.037 0.000 2.042 242 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 242 L C 2.642 179.424 176.870 -0.147 0.000 1.076 242 L CA 1.891 56.673 54.840 -0.097 0.000 0.749 242 L CB -0.510 41.409 42.059 -0.232 0.000 0.893 242 L HN 0.595 nan 8.230 nan 0.000 0.432 243 E N 0.249 120.379 120.200 -0.117 0.000 2.085 243 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 243 E C 2.190 178.437 176.600 -0.589 0.000 0.994 243 E CA 1.232 57.510 56.400 -0.203 0.000 0.801 243 E CB -0.180 29.544 29.700 0.040 0.000 0.743 243 E HN 0.463 nan 8.360 nan 0.000 0.453 244 G N 1.156 109.504 108.800 -0.753 0.000 2.418 244 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 244 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 244 G C 1.578 176.083 174.900 -0.658 0.000 1.158 244 G CA 0.992 45.215 45.100 -1.463 0.000 0.771 244 G HN 0.263 nan 8.290 nan 0.000 0.545 245 I N 1.607 121.973 120.570 -0.340 0.000 2.226 245 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 245 I C 3.219 179.216 176.117 -0.200 0.000 1.100 245 I CA 1.766 62.945 61.300 -0.202 0.000 1.374 245 I CB -0.662 37.270 38.000 -0.113 0.000 1.057 245 I HN 0.322 nan 8.210 nan 0.000 0.413 246 T N -0.663 113.760 114.554 -0.219 0.000 2.833 246 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 246 T C 1.954 176.541 174.700 -0.188 0.000 1.054 246 T CA 1.017 63.014 62.100 -0.172 0.000 1.135 246 T CB -0.456 68.325 68.868 -0.144 0.000 0.869 246 T HN 0.362 nan 8.240 nan 0.000 0.466 247 A N 1.633 124.264 122.820 -0.316 0.000 1.898 247 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 247 A C 2.649 180.144 177.584 -0.147 0.000 1.181 247 A CA 1.959 53.841 52.037 -0.258 0.000 0.620 247 A CB -1.476 17.239 19.000 -0.474 0.000 0.819 247 A HN 0.514 nan 8.150 nan 0.000 0.442 248 T N -0.149 114.302 114.554 -0.171 0.000 2.720 248 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 248 T C 1.596 176.260 174.700 -0.059 0.000 1.037 248 T CA 1.889 63.937 62.100 -0.087 0.000 1.144 248 T CB -0.428 68.389 68.868 -0.084 0.000 0.864 248 T HN 0.613 nan 8.240 nan 0.000 0.444 249 D N 0.477 120.833 120.400 -0.073 0.000 2.350 249 D HA 0.018 4.657 4.640 -0.001 0.000 0.216 249 D C 1.800 178.079 176.300 -0.035 0.000 0.968 249 D CA 0.327 54.297 54.000 -0.049 0.000 0.894 249 D CB -0.322 40.445 40.800 -0.055 0.000 0.909 249 D HN 0.337 nan 8.370 nan 0.000 0.520 250 L N -0.250 120.954 121.223 -0.032 0.000 2.265 250 L HA -0.073 4.267 4.340 -0.001 0.000 0.215 250 L C 2.355 179.225 176.870 -0.001 0.000 1.117 250 L CA 0.703 55.536 54.840 -0.012 0.000 0.782 250 L CB -0.229 41.835 42.059 0.009 0.000 0.914 250 L HN 0.048 nan 8.230 nan 0.000 0.441 251 R N -0.246 120.254 120.500 -0.001 0.000 2.148 251 R HA -0.070 4.269 4.340 -0.001 0.000 0.223 251 R C 1.658 177.957 176.300 -0.002 0.000 1.088 251 R CA 0.861 56.964 56.100 0.004 0.000 0.985 251 R CB -0.244 30.060 30.300 0.005 0.000 0.880 251 R HN 0.402 nan 8.270 nan 0.000 0.451 252 N N -0.132 118.563 118.700 -0.009 0.000 2.457 252 N HA -0.017 4.722 4.740 -0.001 0.000 0.180 252 N C 0.817 176.321 175.510 -0.010 0.000 1.050 252 N CA 1.436 54.480 53.050 -0.009 0.000 0.906 252 N CB 0.590 39.070 38.487 -0.013 0.000 0.968 252 N HN 0.391 nan 8.380 nan 0.000 0.445 253 T N 0.000 114.547 114.554 -0.011 0.000 3.816 253 T HA 0.000 4.349 4.350 -0.001 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