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 2hwj_1_C DATA FIRST_RESID 5 DATA SEQUENCE YEPRLSRIAI DKLRPTQIAV GFREVELKRK EWRETRXXXX XDFLGNHIVP DATA SEQUENCE VVAGPKDRAY LIDHHHLVLA LSKEGVEHVL TSEVAKFSHL GKDEFWSVXD DATA SEQUENCE HRNLIYPFDA QGLRRQSGDI PKNIHDLEDD PFRSLAGALR XAGGYAKVII DATA SEQUENCE PFSEFGWADF LRRRIDRDLL SDSFDDALAE AXKLAKSREA RHLPGWCGVE 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.902 175.900 0.003 0.000 1.272 5 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 5 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 6 E N -0.500 119.702 120.200 0.003 0.000 3.952 6 E HA 0.303 4.648 4.350 -0.008 0.000 0.223 6 E C -2.499 174.101 176.600 0.001 0.000 1.295 6 E CA 0.494 56.894 56.400 0.001 0.000 1.670 6 E CB 0.174 29.874 29.700 -0.001 0.000 1.588 6 E HN 0.489 nan 8.360 nan 0.000 0.664 7 P HA 0.143 nan 4.420 nan 0.000 0.266 7 P C -0.767 176.535 177.300 0.003 0.000 1.195 7 P CA 0.507 63.608 63.100 0.002 0.000 0.768 7 P CB 0.663 32.366 31.700 0.005 0.000 0.838 8 R N 1.095 121.595 120.500 0.001 0.000 2.939 8 R HA 0.696 5.031 4.340 -0.008 0.000 0.254 8 R C -0.821 175.477 176.300 -0.003 0.000 1.123 8 R CA -1.242 54.858 56.100 0.001 0.000 1.020 8 R CB 0.801 31.101 30.300 0.000 0.000 1.206 8 R HN 0.277 nan 8.270 nan 0.000 0.491 9 L N 0.504 121.723 121.223 -0.006 0.000 2.309 9 L HA 0.521 4.856 4.340 -0.008 0.000 0.282 9 L C -0.704 176.145 176.870 -0.034 0.000 1.036 9 L CA 0.380 55.208 54.840 -0.020 0.000 0.806 9 L CB 1.630 43.679 42.059 -0.017 0.000 1.220 9 L HN 0.848 nan 8.230 nan 0.000 0.429 10 S N 4.121 119.791 115.700 -0.051 0.000 2.840 10 S HA 0.799 5.264 4.470 -0.008 0.000 0.307 10 S C -0.870 173.670 174.600 -0.100 0.000 1.180 10 S CA -1.147 57.015 58.200 -0.063 0.000 0.846 10 S CB 1.798 64.978 63.200 -0.034 0.000 1.233 10 S HN 0.588 nan 8.310 nan 0.000 0.548 11 R N 0.017 120.468 120.500 -0.082 0.000 2.626 11 R HA 0.642 4.977 4.340 -0.008 0.000 0.274 11 R C -1.777 174.519 176.300 -0.007 0.000 1.031 11 R CA -0.453 55.601 56.100 -0.078 0.000 0.898 11 R CB 1.708 31.930 30.300 -0.130 0.000 1.222 11 R HN 0.779 nan 8.270 nan 0.000 0.455 12 I N -0.428 120.158 120.570 0.025 0.000 2.828 12 I HA 0.592 4.757 4.170 -0.008 0.000 0.302 12 I C 0.228 176.385 176.117 0.068 0.000 1.101 12 I CA -1.199 60.124 61.300 0.039 0.000 1.031 12 I CB 1.734 39.727 38.000 -0.012 0.000 1.231 12 I HN 0.579 nan 8.210 nan 0.000 0.427 13 A N 3.943 126.768 122.820 0.010 0.000 2.565 13 A HA 0.290 4.605 4.320 -0.008 0.000 0.237 13 A C 1.165 178.687 177.584 -0.103 0.000 1.053 13 A CA 0.120 52.054 52.037 -0.171 0.000 0.755 13 A CB -0.330 18.560 19.000 -0.183 0.000 0.980 13 A HN 0.858 nan 8.150 nan 0.000 0.506 14 I N 1.014 121.515 120.570 -0.115 0.000 2.335 14 I HA -0.236 3.929 4.170 -0.008 0.000 0.251 14 I C 1.302 177.386 176.117 -0.055 0.000 1.129 14 I CA 1.579 62.831 61.300 -0.079 0.000 1.402 14 I CB -0.356 37.595 38.000 -0.081 0.000 1.069 14 I HN 0.769 nan 8.210 nan 0.000 0.424 15 D N 0.614 120.981 120.400 -0.055 0.000 2.378 15 D HA -0.117 4.518 4.640 -0.008 0.000 0.227 15 D C 1.507 177.786 176.300 -0.036 0.000 1.012 15 D CA 0.672 54.657 54.000 -0.025 0.000 0.905 15 D CB -0.264 40.518 40.800 -0.031 0.000 0.895 15 D HN 0.352 nan 8.370 nan 0.000 0.532 16 K N -0.270 120.097 120.400 -0.055 0.000 2.412 16 K HA 0.204 4.519 4.320 -0.008 0.000 0.202 16 K C 0.738 177.284 176.600 -0.091 0.000 1.102 16 K CA -0.314 55.935 56.287 -0.065 0.000 1.027 16 K CB 1.172 33.637 32.500 -0.058 0.000 0.931 16 K HN 0.168 nan 8.250 nan 0.000 0.557 17 L N 2.386 123.559 121.223 -0.083 0.000 2.453 17 L HA 0.044 4.379 4.340 -0.008 0.000 0.272 17 L C 0.369 177.171 176.870 -0.113 0.000 1.182 17 L CA -0.135 54.643 54.840 -0.104 0.000 0.858 17 L CB 0.213 42.221 42.059 -0.084 0.000 1.120 17 L HN -0.188 nan 8.230 nan 0.000 0.474 18 R N 4.944 125.326 120.500 -0.197 0.000 2.207 18 R HA 0.347 4.682 4.340 -0.008 0.000 0.334 18 R C -2.348 174.005 176.300 0.089 0.000 1.013 18 R CA -2.087 53.910 56.100 -0.171 0.000 0.858 18 R CB 0.731 30.569 30.300 -0.769 0.000 1.094 18 R HN 0.180 nan 8.270 nan 0.000 0.457 19 P HA 0.027 nan 4.420 nan 0.000 0.270 19 P C 0.052 177.692 177.300 0.567 0.000 1.227 19 P CA 0.331 63.683 63.100 0.421 0.000 0.788 19 P CB 0.661 32.580 31.700 0.364 0.000 0.926 20 T N -3.819 111.115 114.554 0.633 0.000 3.111 20 T HA 0.198 4.543 4.350 -0.008 0.000 0.284 20 T C 0.137 174.988 174.700 0.251 0.000 0.983 20 T CA -0.301 62.097 62.100 0.497 0.000 0.900 20 T CB -0.215 68.967 68.868 0.524 0.000 1.132 20 T HN 0.577 nan 8.240 nan 0.000 0.531 21 Q N -0.364 119.507 119.800 0.119 0.000 2.544 21 Q HA 0.657 4.992 4.340 -0.008 0.000 0.291 21 Q C -0.249 175.757 176.000 0.010 0.000 1.068 21 Q CA -1.049 54.745 55.803 -0.014 0.000 0.785 21 Q CB 1.381 30.055 28.738 -0.107 0.000 1.481 21 Q HN 0.104 nan 8.270 nan 0.000 0.430 22 I N -0.017 120.536 120.570 -0.028 0.000 2.556 22 I HA 0.231 4.396 4.170 -0.008 0.000 0.251 22 I C 0.798 176.940 176.117 0.040 0.000 1.105 22 I CA 0.708 62.002 61.300 -0.010 0.000 1.436 22 I CB 0.425 38.379 38.000 -0.078 0.000 1.139 22 I HN 0.725 nan 8.210 nan 0.000 0.438 23 A N 0.500 123.363 122.820 0.071 0.000 2.350 23 A HA 0.748 5.063 4.320 -0.008 0.000 0.318 23 A C -0.612 177.123 177.584 0.251 0.000 1.132 23 A CA -0.366 51.749 52.037 0.131 0.000 0.811 23 A CB 1.575 20.663 19.000 0.146 0.000 1.313 23 A HN 0.040 nan 8.150 nan 0.000 0.454 24 V N -2.679 117.318 119.914 0.137 0.000 3.182 24 V HA 0.945 5.060 4.120 -0.008 0.000 0.308 24 V C 0.147 176.316 176.094 0.125 0.000 1.240 24 V CA -0.370 61.971 62.300 0.068 0.000 1.063 24 V CB 1.331 32.974 31.823 -0.299 0.000 1.076 24 V HN 1.583 nan 8.190 nan 0.000 0.446 25 G N -0.391 108.612 108.800 0.339 0.000 2.329 25 G HA2 0.508 4.463 3.960 -0.008 0.000 0.309 25 G HA3 0.508 4.463 3.960 -0.008 0.000 0.309 25 G C -0.005 175.101 174.900 0.344 0.000 1.110 25 G CA -0.399 44.847 45.100 0.243 0.000 0.923 25 G HN 0.743 nan 8.290 nan 0.000 0.430 26 F N 1.065 121.074 119.950 0.099 0.000 2.216 26 F HA -0.120 4.402 4.527 -0.009 0.000 0.300 26 F C 2.906 178.723 175.800 0.028 0.000 1.085 26 F CA 0.334 58.368 58.000 0.058 0.000 1.326 26 F CB 0.220 39.241 39.000 0.036 0.000 1.027 26 F HN 0.426 nan 8.300 nan 0.000 0.497 27 R N 0.540 121.142 120.500 0.169 0.000 2.083 27 R HA -0.228 4.107 4.340 -0.008 0.000 0.237 27 R C 2.026 178.354 176.300 0.047 0.000 1.137 27 R CA 1.870 57.979 56.100 0.015 0.000 0.951 27 R CB -0.501 29.702 30.300 -0.162 0.000 0.851 27 R HN 0.315 nan 8.270 nan 0.000 0.434 28 E N 0.164 120.426 120.200 0.103 0.000 2.110 28 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 28 E C 1.903 178.581 176.600 0.130 0.000 0.988 28 E CA 1.080 57.529 56.400 0.080 0.000 0.804 28 E CB 0.141 29.863 29.700 0.036 0.000 0.745 28 E HN 0.059 nan 8.360 nan 0.000 0.458 29 V N 1.606 121.651 119.914 0.219 0.000 2.287 29 V HA -0.277 3.838 4.120 -0.008 0.000 0.248 29 V C 2.270 178.388 176.094 0.040 0.000 1.053 29 V CA 2.101 64.479 62.300 0.131 0.000 1.027 29 V CB -0.567 31.316 31.823 0.099 0.000 0.646 29 V HN 0.309 nan 8.190 nan 0.000 0.447 30 E N 0.112 120.327 120.200 0.026 0.000 2.051 30 E HA -0.180 4.165 4.350 -0.008 0.000 0.192 30 E C 2.256 178.862 176.600 0.010 0.000 0.991 30 E CA 1.215 57.615 56.400 -0.001 0.000 0.799 30 E CB -0.474 29.218 29.700 -0.013 0.000 0.748 30 E HN 0.529 nan 8.360 nan 0.000 0.449 31 L N 0.977 122.205 121.223 0.008 0.000 1.990 31 L HA -0.249 4.085 4.340 -0.008 0.000 0.213 31 L C 2.531 179.420 176.870 0.033 0.000 1.072 31 L CA 1.654 56.500 54.840 0.011 0.000 0.755 31 L CB -0.521 41.536 42.059 -0.003 0.000 0.889 31 L HN 0.093 nan 8.230 nan 0.000 0.432 32 K N -0.377 120.045 120.400 0.037 0.000 2.103 32 K HA -0.177 4.138 4.320 -0.008 0.000 0.207 32 K C 2.228 178.876 176.600 0.079 0.000 1.048 32 K CA 1.191 57.508 56.287 0.050 0.000 0.930 32 K CB -0.220 32.298 32.500 0.030 0.000 0.716 32 K HN 0.315 nan 8.250 nan 0.000 0.444 33 R N 1.141 121.673 120.500 0.054 0.000 2.081 33 R HA -0.116 4.219 4.340 -0.008 0.000 0.235 33 R C 2.351 178.732 176.300 0.136 0.000 1.131 33 R CA 1.152 57.302 56.100 0.083 0.000 0.960 33 R CB -0.259 30.059 30.300 0.029 0.000 0.856 33 R HN 0.207 nan 8.270 nan 0.000 0.436 34 K N 1.159 121.608 120.400 0.083 0.000 2.032 34 K HA -0.227 4.088 4.320 -0.008 0.000 0.209 34 K C 1.949 178.602 176.600 0.088 0.000 1.048 34 K CA 1.691 58.019 56.287 0.069 0.000 0.927 34 K CB 0.011 32.532 32.500 0.034 0.000 0.712 34 K HN 0.066 nan 8.250 nan 0.000 0.441 35 E N 0.440 120.698 120.200 0.097 0.000 2.013 35 E HA -0.258 4.087 4.350 -0.008 0.000 0.202 35 E C 1.604 178.288 176.600 0.140 0.000 1.018 35 E CA 2.042 58.503 56.400 0.101 0.000 0.834 35 E CB -0.444 29.324 29.700 0.113 0.000 0.770 35 E HN 0.482 nan 8.360 nan 0.000 0.459 36 W N 1.332 122.646 121.300 0.024 0.000 2.262 36 W HA -0.398 4.258 4.660 -0.006 0.000 0.331 36 W C 2.170 178.705 176.519 0.028 0.000 1.315 36 W CA 2.262 59.630 57.345 0.038 0.000 1.302 36 W CB -0.625 28.853 29.460 0.030 0.000 1.128 36 W HN 0.098 nan 8.180 nan 0.000 0.482 37 R N 0.219 120.806 120.500 0.145 0.000 2.133 37 R HA -0.207 4.128 4.340 -0.008 0.000 0.247 37 R C 2.266 178.514 176.300 -0.085 0.000 1.151 37 R CA 2.437 58.556 56.100 0.031 0.000 0.971 37 R CB -0.558 29.799 30.300 0.094 0.000 0.866 37 R HN 0.348 nan 8.270 nan 0.000 0.447 38 E N -0.923 119.243 120.200 -0.058 0.000 2.452 38 E HA -0.000 4.345 4.350 -0.008 0.000 0.197 38 E C 0.004 176.543 176.600 -0.102 0.000 1.022 38 E CA 0.492 56.853 56.400 -0.064 0.000 0.890 38 E CB 0.472 30.159 29.700 -0.022 0.000 0.918 38 E HN 0.348 nan 8.360 nan 0.000 0.496 39 T N -0.904 113.558 114.554 -0.153 0.000 2.913 39 T HA 0.450 4.795 4.350 -0.008 0.000 0.297 39 T C 0.714 175.273 174.700 -0.234 0.000 1.029 39 T CA -0.294 61.702 62.100 -0.173 0.000 1.104 39 T CB 1.250 70.022 68.868 -0.159 0.000 0.964 39 T HN 0.150 nan 8.240 nan 0.000 0.532 47 F N 0.972 120.920 119.950 -0.004 0.000 2.641 47 F HA 0.234 4.756 4.527 -0.009 0.000 0.298 47 F C 0.507 176.307 175.800 0.001 0.000 1.146 47 F CA -0.078 57.924 58.000 0.004 0.000 1.464 47 F CB 0.188 39.188 39.000 0.001 0.000 1.101 47 F HN 0.135 nan 8.300 nan 0.000 0.585 48 L N 0.839 122.149 121.223 0.145 0.000 2.584 48 L HA 0.133 4.468 4.340 -0.008 0.000 0.272 48 L C 1.191 178.089 176.870 0.046 0.000 1.195 48 L CA 0.714 55.599 54.840 0.075 0.000 0.920 48 L CB -0.497 41.583 42.059 0.034 0.000 1.173 48 L HN 0.351 nan 8.230 nan 0.000 0.489 49 G N 2.267 111.080 108.800 0.022 0.000 2.380 49 G HA2 -0.199 3.756 3.960 -0.008 0.000 0.197 49 G HA3 -0.199 3.756 3.960 -0.008 0.000 0.197 49 G C 0.519 175.383 174.900 -0.061 0.000 1.001 49 G CA -0.297 44.788 45.100 -0.025 0.000 0.668 49 G HN 0.565 nan 8.290 nan 0.000 0.483 50 N N 0.132 118.839 118.700 0.011 0.000 2.424 50 N HA 0.430 5.165 4.740 -0.008 0.000 0.257 50 N C -0.376 175.105 175.510 -0.048 0.000 1.250 50 N CA -0.339 52.729 53.050 0.030 0.000 0.946 50 N CB 0.383 38.949 38.487 0.131 0.000 1.175 50 N HN 0.371 nan 8.380 nan 0.000 0.477 51 H N 0.146 119.263 119.070 0.078 0.000 2.562 51 H HA 0.389 4.939 4.556 -0.010 0.000 0.352 51 H C -0.297 175.026 175.328 -0.008 0.000 1.125 51 H CA -0.029 56.032 56.048 0.021 0.000 1.379 51 H CB 0.830 30.592 29.762 0.000 0.000 1.464 51 H HN 0.268 nan 8.280 nan 0.000 0.563 52 I N 2.319 122.955 120.570 0.110 0.000 2.582 52 I HA 0.370 4.535 4.170 -0.008 0.000 0.292 52 I C -0.957 175.208 176.117 0.081 0.000 1.066 52 I CA -0.961 60.377 61.300 0.062 0.000 1.053 52 I CB 2.049 40.074 38.000 0.042 0.000 1.241 52 I HN 0.230 nan 8.210 nan 0.000 0.421 53 V N 6.345 126.312 119.914 0.089 0.000 2.656 53 V HA 0.490 4.604 4.120 -0.008 0.000 0.307 53 V C -2.225 173.949 176.094 0.132 0.000 1.051 53 V CA -1.756 60.644 62.300 0.166 0.000 0.893 53 V CB 3.097 34.992 31.823 0.120 0.000 0.999 53 V HN 0.599 nan 8.190 nan 0.000 0.426 54 P HA 0.355 nan 4.420 nan 0.000 0.275 54 P C -1.167 176.181 177.300 0.080 0.000 1.227 54 P CA -0.014 63.140 63.100 0.089 0.000 0.781 54 P CB 1.676 33.418 31.700 0.070 0.000 0.906 55 V N 3.176 123.130 119.914 0.067 0.000 2.969 55 V HA 0.253 4.368 4.120 -0.008 0.000 0.304 55 V C -0.435 175.701 176.094 0.070 0.000 1.192 55 V CA -0.743 61.606 62.300 0.081 0.000 0.962 55 V CB 2.883 34.737 31.823 0.053 0.000 1.045 55 V HN 0.241 nan 8.190 nan 0.000 0.428 56 V N 3.505 123.494 119.914 0.125 0.000 2.495 56 V HA 0.774 4.889 4.120 -0.008 0.000 0.298 56 V C 0.380 176.558 176.094 0.139 0.000 1.031 56 V CA -0.458 61.886 62.300 0.073 0.000 0.871 56 V CB 1.959 33.857 31.823 0.125 0.000 0.988 56 V HN 1.048 nan 8.190 nan 0.000 0.432 57 A N 3.870 126.707 122.820 0.029 0.000 2.362 57 A HA 0.769 5.084 4.320 -0.008 0.000 0.276 57 A C 0.541 178.197 177.584 0.120 0.000 1.153 57 A CA 0.418 52.501 52.037 0.076 0.000 0.813 57 A CB 0.468 19.479 19.000 0.020 0.000 1.081 57 A HN 1.065 nan 8.150 nan 0.000 0.507 58 G N 1.673 110.542 108.800 0.116 0.000 2.887 58 G HA2 0.681 4.636 3.960 -0.008 0.000 0.277 58 G HA3 0.681 4.636 3.960 -0.008 0.000 0.277 58 G C -3.037 171.710 174.900 -0.256 0.000 1.346 58 G CA -1.847 43.121 45.100 -0.219 0.000 1.058 58 G HN 0.500 nan 8.290 nan 0.000 0.535 59 P HA 0.095 nan 4.420 nan 0.000 0.269 59 P C 0.025 177.244 177.300 -0.135 0.000 1.217 59 P CA -0.103 62.819 63.100 -0.297 0.000 0.783 59 P CB 0.577 32.041 31.700 -0.395 0.000 0.898 60 K N 0.596 120.948 120.400 -0.079 0.000 2.020 60 K HA -0.229 4.086 4.320 -0.008 0.000 0.142 60 K C 0.167 176.744 176.600 -0.037 0.000 1.458 60 K CA 1.409 57.671 56.287 -0.041 0.000 0.544 60 K CB -1.891 30.590 32.500 -0.032 0.000 0.566 60 K HN 0.558 nan 8.250 nan 0.000 0.927 61 D N 1.829 122.210 120.400 -0.032 0.000 2.587 61 D HA 0.054 4.689 4.640 -0.008 0.000 0.233 61 D C -0.176 176.101 176.300 -0.039 0.000 1.213 61 D CA -0.074 53.910 54.000 -0.027 0.000 0.827 61 D CB 0.291 41.081 40.800 -0.016 0.000 1.006 61 D HN 0.068 nan 8.370 nan 0.000 0.490 62 R N 0.834 121.303 120.500 -0.051 0.000 2.308 62 R HA 0.490 4.825 4.340 -0.008 0.000 0.305 62 R C -0.016 176.232 176.300 -0.087 0.000 1.053 62 R CA -0.608 55.417 56.100 -0.125 0.000 0.957 62 R CB 0.804 30.986 30.300 -0.197 0.000 1.022 62 R HN -0.048 nan 8.270 nan 0.000 0.461 63 A N 3.986 126.721 122.820 -0.142 0.000 2.320 63 A HA 0.486 4.801 4.320 -0.008 0.000 0.287 63 A C -1.032 176.448 177.584 -0.174 0.000 1.181 63 A CA -0.323 51.680 52.037 -0.057 0.000 0.831 63 A CB 0.185 19.156 19.000 -0.049 0.000 1.102 63 A HN 0.607 nan 8.150 nan 0.000 0.513 64 Y N 2.069 122.412 120.300 0.072 0.000 2.328 64 Y HA 0.408 4.953 4.550 -0.009 0.000 0.333 64 Y C 0.085 176.059 175.900 0.125 0.000 0.958 64 Y CA -0.766 57.414 58.100 0.134 0.000 1.167 64 Y CB 1.657 40.250 38.460 0.222 0.000 1.151 64 Y HN 0.682 nan 8.280 nan 0.000 0.470 65 L N 4.521 125.860 121.223 0.193 0.000 2.455 65 L HA 0.151 4.486 4.340 -0.008 0.000 0.272 65 L C 0.048 177.063 176.870 0.241 0.000 1.174 65 L CA 0.661 55.566 54.840 0.108 0.000 0.869 65 L CB 0.303 42.295 42.059 -0.111 0.000 1.130 65 L HN 0.680 nan 8.230 nan 0.000 0.474 66 I N 2.758 123.440 120.570 0.187 0.000 4.035 66 I HA 0.280 4.445 4.170 -0.008 0.000 0.321 66 I C 0.368 176.585 176.117 0.167 0.000 1.289 66 I CA 0.494 61.924 61.300 0.216 0.000 1.236 66 I CB -0.532 37.555 38.000 0.146 0.000 1.076 66 I HN 0.726 nan 8.210 nan 0.000 0.418 67 D N -1.501 118.945 120.400 0.075 0.000 2.812 67 D HA 0.261 4.896 4.640 -0.008 0.000 0.318 67 D C -0.053 176.292 176.300 0.075 0.000 1.234 67 D CA -0.209 53.767 54.000 -0.039 0.000 0.989 67 D CB 0.826 41.328 40.800 -0.497 0.000 1.442 67 D HN 0.037 nan 8.370 nan 0.000 0.537 68 H N -0.017 119.213 119.070 0.267 0.000 2.936 68 H HA -0.145 4.407 4.556 -0.008 0.000 0.276 68 H C 1.257 176.673 175.328 0.147 0.000 1.216 68 H CA 1.023 57.178 56.048 0.178 0.000 1.132 68 H CB -1.996 27.809 29.762 0.071 0.000 1.303 68 H HN 0.513 nan 8.280 nan 0.000 0.370 69 H N 0.176 119.369 119.070 0.205 0.000 2.321 69 H HA -0.152 4.399 4.556 -0.009 0.000 0.295 69 H C 1.919 177.272 175.328 0.042 0.000 1.102 69 H CA 1.801 57.913 56.048 0.106 0.000 1.266 69 H CB 0.024 29.841 29.762 0.091 0.000 1.363 69 H HN 0.661 nan 8.280 nan 0.000 0.492 70 H N 0.026 119.242 119.070 0.243 0.000 2.319 70 H HA -0.139 4.412 4.556 -0.008 0.000 0.297 70 H C 2.564 177.917 175.328 0.042 0.000 1.097 70 H CA 1.334 57.467 56.048 0.140 0.000 1.285 70 H CB -0.295 29.542 29.762 0.125 0.000 1.368 70 H HN 0.202 nan 8.280 nan 0.000 0.495 71 L N 0.835 122.144 121.223 0.143 0.000 2.072 71 L HA -0.093 4.242 4.340 -0.008 0.000 0.205 71 L C 2.466 179.270 176.870 -0.110 0.000 1.079 71 L CA 0.984 55.797 54.840 -0.046 0.000 0.752 71 L CB -0.556 41.421 42.059 -0.137 0.000 0.906 71 L HN -0.047 nan 8.230 nan 0.000 0.436 72 V N -0.467 119.407 119.914 -0.066 0.000 2.343 72 V HA -0.253 3.862 4.120 -0.008 0.000 0.247 72 V C 2.464 178.463 176.094 -0.159 0.000 1.051 72 V CA 1.673 63.896 62.300 -0.128 0.000 1.036 72 V CB -0.654 31.093 31.823 -0.126 0.000 0.654 72 V HN 0.494 nan 8.190 nan 0.000 0.451 73 L N 0.893 122.035 121.223 -0.136 0.000 2.093 73 L HA -0.020 4.315 4.340 -0.008 0.000 0.208 73 L C 2.462 179.213 176.870 -0.199 0.000 1.085 73 L CA 2.215 56.934 54.840 -0.203 0.000 0.755 73 L CB -1.016 40.951 42.059 -0.154 0.000 0.904 73 L HN 0.208 nan 8.230 nan 0.000 0.435 74 A N -0.471 122.259 122.820 -0.149 0.000 1.873 74 A HA -0.233 4.082 4.320 -0.008 0.000 0.218 74 A C 2.192 179.626 177.584 -0.250 0.000 1.193 74 A CA 2.209 54.151 52.037 -0.159 0.000 0.629 74 A CB -1.023 17.908 19.000 -0.115 0.000 0.826 74 A HN 0.425 nan 8.150 nan 0.000 0.447 75 L N -0.142 120.882 121.223 -0.332 0.000 2.017 75 L HA -0.112 4.223 4.340 -0.008 0.000 0.208 75 L C 2.916 179.603 176.870 -0.305 0.000 1.073 75 L CA 2.320 56.871 54.840 -0.481 0.000 0.745 75 L CB -1.025 40.762 42.059 -0.453 0.000 0.894 75 L HN 0.512 nan 8.230 nan 0.000 0.432 76 S N -0.790 114.791 115.700 -0.198 0.000 2.368 76 S HA -0.212 4.253 4.470 -0.008 0.000 0.225 76 S C 2.000 176.606 174.600 0.009 0.000 1.030 76 S CA 1.198 59.357 58.200 -0.069 0.000 0.999 76 S CB -0.141 63.024 63.200 -0.057 0.000 0.844 76 S HN 0.424 nan 8.310 nan 0.000 0.459 77 K N 0.403 120.775 120.400 -0.046 0.000 2.362 77 K HA 0.030 4.345 4.320 -0.008 0.000 0.200 77 K C 1.322 177.904 176.600 -0.030 0.000 1.046 77 K CA 0.885 57.173 56.287 0.001 0.000 0.952 77 K CB -0.021 32.442 32.500 -0.062 0.000 0.753 77 K HN 0.445 nan 8.250 nan 0.000 0.466 78 E N -0.398 119.748 120.200 -0.090 0.000 2.437 78 E HA 0.036 4.381 4.350 -0.008 0.000 0.189 78 E C 0.988 177.587 176.600 -0.002 0.000 1.054 78 E CA 0.328 56.702 56.400 -0.043 0.000 0.874 78 E CB 0.962 30.612 29.700 -0.084 0.000 1.011 78 E HN 0.500 nan 8.360 nan 0.000 0.474 79 G N 0.725 109.514 108.800 -0.018 0.000 2.254 79 G HA2 -0.291 3.663 3.960 -0.008 0.000 0.225 79 G HA3 -0.291 3.663 3.960 -0.008 0.000 0.225 79 G C 0.586 175.487 174.900 0.001 0.000 1.003 79 G CA 0.127 45.232 45.100 0.008 0.000 0.622 79 G HN 0.192 nan 8.290 nan 0.000 0.507 80 V N 1.751 121.642 119.914 -0.037 0.000 2.644 80 V HA 0.164 4.279 4.120 -0.008 0.000 0.305 80 V C 1.584 177.653 176.094 -0.042 0.000 1.053 80 V CA 1.686 63.967 62.300 -0.032 0.000 1.186 80 V CB 1.488 33.204 31.823 -0.177 0.000 0.895 80 V HN 0.555 nan 8.190 nan 0.000 0.490 81 E N 2.771 122.973 120.200 0.004 0.000 2.127 81 E HA 0.032 4.377 4.350 -0.008 0.000 0.191 81 E C 0.061 176.476 176.600 -0.308 0.000 0.964 81 E CA 0.340 56.659 56.400 -0.135 0.000 0.832 81 E CB 0.347 29.985 29.700 -0.104 0.000 0.790 81 E HN 0.898 nan 8.360 nan 0.000 0.465 82 H N -1.512 117.553 119.070 -0.009 0.000 2.737 82 H HA 0.553 5.104 4.556 -0.009 0.000 0.358 82 H C -1.107 174.191 175.328 -0.050 0.000 1.187 82 H CA -0.779 55.251 56.048 -0.030 0.000 1.221 82 H CB 2.042 31.786 29.762 -0.029 0.000 1.799 82 H HN -0.096 nan 8.280 nan 0.000 0.568 83 V N 1.460 121.420 119.914 0.076 0.000 2.925 83 V HA 0.338 4.453 4.120 -0.008 0.000 0.311 83 V C -1.044 175.034 176.094 -0.026 0.000 1.104 83 V CA -0.908 61.400 62.300 0.013 0.000 0.954 83 V CB 1.890 33.702 31.823 -0.018 0.000 1.022 83 V HN 0.571 nan 8.190 nan 0.000 0.427 84 L N 5.159 126.355 121.223 -0.045 0.000 2.416 84 L HA 0.506 4.841 4.340 -0.008 0.000 0.272 84 L C 0.543 177.395 176.870 -0.031 0.000 1.161 84 L CA 0.262 55.051 54.840 -0.085 0.000 0.845 84 L CB 1.362 43.367 42.059 -0.091 0.000 1.119 84 L HN 0.918 nan 8.230 nan 0.000 0.464 85 T N -0.911 113.621 114.554 -0.035 0.000 2.888 85 T HA 0.558 4.903 4.350 -0.008 0.000 0.288 85 T C -0.482 174.217 174.700 -0.000 0.000 1.063 85 T CA -0.868 61.230 62.100 -0.003 0.000 1.010 85 T CB 1.953 70.819 68.868 -0.003 0.000 1.214 85 T HN 0.399 nan 8.240 nan 0.000 0.533 86 S N -0.110 115.599 115.700 0.016 0.000 2.750 86 S HA 0.318 4.783 4.470 -0.008 0.000 0.276 86 S C -0.878 173.729 174.600 0.011 0.000 1.165 86 S CA -0.620 57.587 58.200 0.012 0.000 1.047 86 S CB 0.871 64.083 63.200 0.020 0.000 1.056 86 S HN 0.816 nan 8.310 nan 0.000 0.481 87 E N 2.814 123.014 120.200 -0.001 0.000 2.417 87 E HA 0.174 4.519 4.350 -0.008 0.000 0.261 87 E C 0.893 177.481 176.600 -0.020 0.000 1.000 87 E CA 0.086 56.480 56.400 -0.010 0.000 0.919 87 E CB 0.602 30.291 29.700 -0.018 0.000 0.955 87 E HN 0.611 nan 8.360 nan 0.000 0.455 88 V N 1.116 121.010 119.914 -0.032 0.000 3.432 88 V HA 0.680 4.795 4.120 -0.008 0.000 0.298 88 V C -0.002 176.038 176.094 -0.091 0.000 1.464 88 V CA 0.314 62.591 62.300 -0.038 0.000 1.046 88 V CB 0.111 31.927 31.823 -0.011 0.000 0.887 88 V HN 0.560 nan 8.190 nan 0.000 0.441 89 A N 0.197 122.918 122.820 -0.165 0.000 2.590 89 A HA 0.756 5.071 4.320 -0.008 0.000 0.294 89 A C -1.214 176.113 177.584 -0.428 0.000 1.046 89 A CA -0.652 51.175 52.037 -0.351 0.000 0.684 89 A CB 1.682 20.381 19.000 -0.501 0.000 1.279 89 A HN 0.219 nan 8.150 nan 0.000 0.415 90 K N 0.997 121.090 120.400 -0.512 0.000 2.613 90 K HA 0.646 4.961 4.320 -0.008 0.000 0.248 90 K C -1.670 174.847 176.600 -0.137 0.000 0.959 90 K CA -0.288 55.856 56.287 -0.238 0.000 0.855 90 K CB 0.579 33.047 32.500 -0.053 0.000 1.143 90 K HN 0.508 nan 8.250 nan 0.000 0.437 91 F N 1.639 121.678 119.950 0.149 0.000 2.814 91 F HA 0.126 4.647 4.527 -0.008 0.000 0.326 91 F C 1.376 177.150 175.800 -0.042 0.000 1.159 91 F CA -0.528 57.515 58.000 0.072 0.000 1.234 91 F CB 0.512 39.587 39.000 0.124 0.000 1.016 91 F HN 0.419 nan 8.300 nan 0.000 0.510 92 S N -0.669 115.134 115.700 0.172 0.000 2.399 92 S HA -0.251 4.214 4.470 -0.008 0.000 0.231 92 S C 2.012 176.656 174.600 0.073 0.000 1.022 92 S CA 1.567 59.805 58.200 0.064 0.000 0.983 92 S CB -0.931 62.302 63.200 0.056 0.000 0.803 92 S HN 0.632 nan 8.310 nan 0.000 0.480 93 H N 1.941 121.053 119.070 0.069 0.000 2.518 93 H HA 0.121 4.672 4.556 -0.009 0.000 0.292 93 H C 0.640 176.001 175.328 0.055 0.000 1.068 93 H CA 0.435 56.517 56.048 0.057 0.000 1.275 93 H CB -0.760 29.041 29.762 0.064 0.000 1.375 93 H HN 0.366 nan 8.280 nan 0.000 0.563 94 L N 1.248 122.285 121.223 -0.310 0.000 2.399 94 L HA 0.408 4.743 4.340 -0.008 0.000 0.266 94 L C 1.170 177.984 176.870 -0.093 0.000 1.114 94 L CA -0.361 54.357 54.840 -0.203 0.000 0.804 94 L CB 1.384 43.318 42.059 -0.209 0.000 1.146 94 L HN 0.182 nan 8.230 nan 0.000 0.451 95 G N 0.792 109.564 108.800 -0.048 0.000 2.599 95 G HA2 0.173 4.128 3.960 -0.008 0.000 0.264 95 G HA3 0.173 4.128 3.960 -0.008 0.000 0.264 95 G C 0.561 175.459 174.900 -0.002 0.000 1.200 95 G CA -0.407 44.678 45.100 -0.024 0.000 0.896 95 G HN 0.721 nan 8.290 nan 0.000 0.536 96 K N -0.424 119.986 120.400 0.017 0.000 2.015 96 K HA -0.150 4.165 4.320 -0.008 0.000 0.216 96 K C 2.113 178.836 176.600 0.204 0.000 1.052 96 K CA 2.223 58.564 56.287 0.091 0.000 0.937 96 K CB -0.072 32.518 32.500 0.151 0.000 0.719 96 K HN 0.494 nan 8.250 nan 0.000 0.446 97 D N 0.168 120.665 120.400 0.162 0.000 2.103 97 D HA -0.206 4.429 4.640 -0.008 0.000 0.190 97 D C 1.899 178.277 176.300 0.129 0.000 0.997 97 D CA 1.253 55.352 54.000 0.164 0.000 0.833 97 D CB -0.249 40.603 40.800 0.087 0.000 0.961 97 D HN 0.298 nan 8.370 nan 0.000 0.447 98 E N -0.428 119.806 120.200 0.058 0.000 2.065 98 E HA -0.222 4.123 4.350 -0.008 0.000 0.201 98 E C 2.069 178.644 176.600 -0.041 0.000 1.016 98 E CA 0.981 57.379 56.400 -0.004 0.000 0.818 98 E CB -0.273 29.410 29.700 -0.030 0.000 0.749 98 E HN 0.227 nan 8.360 nan 0.000 0.453 99 F N -0.375 119.445 119.950 -0.217 0.000 2.091 99 F HA -0.225 4.297 4.527 -0.009 0.000 0.299 99 F C 1.746 177.338 175.800 -0.347 0.000 1.103 99 F CA 1.923 59.696 58.000 -0.378 0.000 1.228 99 F CB -0.626 38.073 39.000 -0.502 0.000 0.984 99 F HN 0.140 nan 8.300 nan 0.000 0.477 100 W N -0.128 121.090 121.300 -0.136 0.000 2.358 100 W HA -0.190 4.465 4.660 -0.009 0.000 0.303 100 W C 3.099 179.462 176.519 -0.261 0.000 1.208 100 W CA 1.297 58.498 57.345 -0.241 0.000 1.274 100 W CB -0.845 28.599 29.460 -0.027 0.000 1.138 100 W HN 0.037 nan 8.180 nan 0.000 0.515 101 S N -0.142 115.592 115.700 0.058 0.000 2.368 101 S HA -0.109 4.356 4.470 -0.008 0.000 0.225 101 S C 1.138 175.683 174.600 -0.091 0.000 1.030 101 S CA 0.753 58.944 58.200 -0.014 0.000 0.999 101 S CB -0.700 62.484 63.200 -0.025 0.000 0.844 101 S HN -0.151 nan 8.310 nan 0.000 0.459 105 H N 1.723 120.771 119.070 -0.038 0.000 2.437 105 H HA 0.006 4.557 4.556 -0.008 0.000 0.296 105 H C 1.362 176.689 175.328 -0.000 0.000 1.121 105 H CA 2.504 58.536 56.048 -0.028 0.000 1.255 105 H CB 0.152 29.877 29.762 -0.062 0.000 1.366 105 H HN 0.134 nan 8.280 nan 0.000 0.512 106 R N -0.285 120.141 120.500 -0.123 0.000 2.334 106 R HA 0.089 4.424 4.340 -0.008 0.000 0.216 106 R C 0.001 176.312 176.300 0.018 0.000 0.905 106 R CA 0.484 56.509 56.100 -0.126 0.000 1.064 106 R CB 0.298 30.553 30.300 -0.076 0.000 1.046 106 R HN 0.335 nan 8.270 nan 0.000 0.508 107 N N 1.057 119.813 118.700 0.093 0.000 2.740 107 N HA -0.187 4.548 4.740 -0.008 0.000 0.248 107 N C 0.257 175.957 175.510 0.316 0.000 1.062 107 N CA 0.645 53.842 53.050 0.245 0.000 0.704 107 N CB -1.528 37.129 38.487 0.284 0.000 0.968 107 N HN 0.322 nan 8.380 nan 0.000 0.547 108 L N -0.311 121.044 121.223 0.220 0.000 2.591 108 L HA 0.249 4.584 4.340 -0.008 0.000 0.228 108 L C 1.335 178.415 176.870 0.350 0.000 1.133 108 L CA 0.344 55.337 54.840 0.255 0.000 0.880 108 L CB -0.060 42.100 42.059 0.168 0.000 1.033 108 L HN 0.362 nan 8.230 nan 0.000 0.450 109 I N -4.463 116.298 120.570 0.319 0.000 2.957 109 I HA 0.420 4.585 4.170 -0.008 0.000 0.310 109 I C -1.161 175.029 176.117 0.122 0.000 1.063 109 I CA -0.915 60.540 61.300 0.259 0.000 1.033 109 I CB 2.153 40.275 38.000 0.204 0.000 1.230 109 I HN -0.153 nan 8.210 nan 0.000 0.447 110 Y N 4.392 124.568 120.300 -0.208 0.000 2.517 110 Y HA 0.458 5.004 4.550 -0.008 0.000 0.346 110 Y C -2.703 173.032 175.900 -0.275 0.000 1.113 110 Y CA -1.660 56.161 58.100 -0.465 0.000 1.295 110 Y CB 1.868 39.670 38.460 -1.096 0.000 1.094 110 Y HN 0.405 nan 8.280 nan 0.000 0.608 111 P HA 0.287 nan 4.420 nan 0.000 0.219 111 P C -1.245 175.486 177.300 -0.949 0.000 1.847 111 P CA 0.099 62.840 63.100 -0.598 0.000 1.110 111 P CB -0.290 31.086 31.700 -0.540 0.000 1.839 112 F N 1.737 121.228 119.950 -0.765 0.000 2.508 112 F HA 0.330 4.852 4.527 -0.008 0.000 0.325 112 F C 0.940 176.554 175.800 -0.310 0.000 1.090 112 F CA -0.474 57.188 58.000 -0.563 0.000 0.945 112 F CB 1.403 39.967 39.000 -0.726 0.000 1.156 112 F HN 0.074 nan 8.300 nan 0.000 0.463 113 D N 1.078 121.455 120.400 -0.039 0.000 2.387 113 D HA 0.391 5.026 4.640 -0.008 0.000 0.251 113 D C 1.136 177.479 176.300 0.071 0.000 1.141 113 D CA -0.377 53.617 54.000 -0.011 0.000 0.987 113 D CB 0.652 41.430 40.800 -0.037 0.000 1.116 113 D HN 0.593 nan 8.370 nan 0.000 0.491 114 A N 0.552 123.411 122.820 0.065 0.000 2.001 114 A HA -0.305 4.010 4.320 -0.008 0.000 0.224 114 A C 1.672 179.333 177.584 0.127 0.000 1.203 114 A CA 2.190 54.283 52.037 0.095 0.000 0.667 114 A CB -0.857 18.162 19.000 0.031 0.000 0.823 114 A HN 0.640 nan 8.150 nan 0.000 0.473 115 Q N -1.459 118.396 119.800 0.090 0.000 2.222 115 Q HA 0.350 4.685 4.340 -0.008 0.000 0.206 115 Q C 0.900 176.947 176.000 0.077 0.000 0.877 115 Q CA 0.627 56.483 55.803 0.087 0.000 0.958 115 Q CB -0.897 27.876 28.738 0.058 0.000 1.075 115 Q HN 1.344 nan 8.270 nan 0.000 0.483 116 G N 1.106 109.979 108.800 0.122 0.000 2.147 116 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.244 116 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.244 116 G C -0.284 174.741 174.900 0.208 0.000 1.005 116 G CA 0.186 45.373 45.100 0.145 0.000 0.713 116 G HN 0.356 nan 8.290 nan 0.000 0.515 117 L N -0.457 120.853 121.223 0.145 0.000 2.325 117 L HA 0.587 4.922 4.340 -0.008 0.000 0.278 117 L C 1.057 177.854 176.870 -0.122 0.000 1.023 117 L CA -1.255 53.636 54.840 0.084 0.000 0.811 117 L CB 1.463 43.515 42.059 -0.011 0.000 1.249 117 L HN 0.260 nan 8.230 nan 0.000 0.431 118 R N 2.628 122.936 120.500 -0.321 0.000 2.590 118 R HA 0.298 4.632 4.340 -0.008 0.000 0.274 118 R C -0.625 175.331 176.300 -0.574 0.000 1.061 118 R CA -0.019 55.526 56.100 -0.926 0.000 1.081 118 R CB 0.519 30.442 30.300 -0.629 0.000 0.984 118 R HN 0.564 nan 8.270 nan 0.000 0.448 119 R N 2.747 122.871 120.500 -0.627 0.000 2.947 119 R HA 0.259 4.594 4.340 -0.008 0.000 0.253 119 R C -0.856 175.206 176.300 -0.396 0.000 1.208 119 R CA -1.066 54.792 56.100 -0.404 0.000 1.012 119 R CB 0.852 30.949 30.300 -0.339 0.000 1.267 119 R HN 0.664 nan 8.270 nan 0.000 0.473 120 Q N -0.106 119.508 119.800 -0.311 0.000 2.230 120 Q HA 0.272 4.607 4.340 -0.008 0.000 0.253 120 Q C 0.725 176.501 176.000 -0.373 0.000 0.919 120 Q CA -0.238 55.383 55.803 -0.303 0.000 0.908 120 Q CB 1.687 30.288 28.738 -0.229 0.000 1.245 120 Q HN 0.565 nan 8.270 nan 0.000 0.437 121 S N 1.424 116.847 115.700 -0.461 0.000 2.414 121 S HA -0.307 4.158 4.470 -0.008 0.000 0.241 121 S C 1.677 175.853 174.600 -0.706 0.000 1.079 121 S CA 1.651 59.387 58.200 -0.774 0.000 1.087 121 S CB -0.533 62.060 63.200 -1.012 0.000 0.927 121 S HN 0.981 nan 8.310 nan 0.000 0.456 122 G N 1.297 109.827 108.800 -0.449 0.000 2.462 122 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.220 122 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.220 122 G C 0.839 175.616 174.900 -0.205 0.000 1.121 122 G CA 0.975 45.911 45.100 -0.274 0.000 0.758 122 G HN 0.459 nan 8.290 nan 0.000 0.559 123 D N 0.058 120.321 120.400 -0.228 0.000 2.340 123 D HA 0.112 4.747 4.640 -0.008 0.000 0.220 123 D C 0.866 177.084 176.300 -0.137 0.000 1.039 123 D CA -0.123 53.781 54.000 -0.161 0.000 0.866 123 D CB 0.383 41.082 40.800 -0.168 0.000 0.913 123 D HN 0.282 nan 8.370 nan 0.000 0.523 124 I N 4.003 124.472 120.570 -0.169 0.000 2.452 124 I HA 0.054 4.219 4.170 -0.008 0.000 0.287 124 I C -1.673 174.458 176.117 0.024 0.000 1.079 124 I CA -1.484 59.767 61.300 -0.082 0.000 1.387 124 I CB 0.693 38.630 38.000 -0.105 0.000 1.404 124 I HN -0.235 nan 8.210 nan 0.000 0.522 125 P HA 0.001 nan 4.420 nan 0.000 0.270 125 P C -0.411 176.965 177.300 0.128 0.000 1.221 125 P CA -0.022 63.127 63.100 0.083 0.000 0.788 125 P CB 0.898 32.655 31.700 0.095 0.000 0.904 126 K N -0.067 120.397 120.400 0.107 0.000 2.367 126 K HA 0.186 4.501 4.320 -0.008 0.000 0.195 126 K C 0.652 177.292 176.600 0.068 0.000 1.060 126 K CA 0.134 56.481 56.287 0.100 0.000 1.022 126 K CB 0.395 32.944 32.500 0.082 0.000 0.894 126 K HN 0.420 nan 8.250 nan 0.000 0.540 127 N N 1.164 119.910 118.700 0.077 0.000 2.384 127 N HA 0.202 4.937 4.740 -0.008 0.000 0.301 127 N C 0.893 176.451 175.510 0.079 0.000 1.133 127 N CA -0.385 52.710 53.050 0.075 0.000 0.853 127 N CB 1.687 40.237 38.487 0.105 0.000 1.241 127 N HN -0.216 nan 8.380 nan 0.000 0.502 128 I N 1.051 121.643 120.570 0.037 0.000 2.248 128 I HA -0.276 3.889 4.170 -0.008 0.000 0.248 128 I C 1.870 177.938 176.117 -0.083 0.000 1.107 128 I CA 1.577 62.861 61.300 -0.026 0.000 1.373 128 I CB -0.951 36.979 38.000 -0.117 0.000 1.055 128 I HN 0.523 nan 8.210 nan 0.000 0.418 129 H N 0.598 119.687 119.070 0.031 0.000 2.545 129 H HA -0.073 4.478 4.556 -0.009 0.000 0.282 129 H C 0.660 176.030 175.328 0.069 0.000 1.020 129 H CA 0.869 56.935 56.048 0.031 0.000 1.243 129 H CB 0.102 29.864 29.762 0.001 0.000 1.377 129 H HN 0.369 nan 8.280 nan 0.000 0.581 130 D N 0.425 120.917 120.400 0.154 0.000 2.358 130 D HA 0.102 4.737 4.640 -0.008 0.000 0.224 130 D C 0.402 176.787 176.300 0.141 0.000 1.123 130 D CA -0.050 54.033 54.000 0.139 0.000 0.833 130 D CB 0.197 41.060 40.800 0.106 0.000 0.946 130 D HN 0.207 nan 8.370 nan 0.000 0.505 131 L N 1.228 122.551 121.223 0.166 0.000 2.453 131 L HA 0.098 4.432 4.340 -0.008 0.000 0.272 131 L C 1.097 178.092 176.870 0.209 0.000 1.182 131 L CA 0.096 55.045 54.840 0.182 0.000 0.858 131 L CB 0.688 42.873 42.059 0.210 0.000 1.120 131 L HN -0.165 nan 8.230 nan 0.000 0.474 132 E N 1.389 121.631 120.200 0.070 0.000 2.374 132 E HA 0.028 4.373 4.350 -0.008 0.000 0.260 132 E C -0.710 175.665 176.600 -0.374 0.000 1.101 132 E CA -0.525 55.837 56.400 -0.062 0.000 0.907 132 E CB 0.726 30.407 29.700 -0.032 0.000 1.014 132 E HN 0.384 nan 8.360 nan 0.000 0.427 133 D N 1.504 121.478 120.400 -0.711 0.000 2.316 133 D HA 0.042 4.677 4.640 -0.008 0.000 0.245 133 D C -1.207 174.911 176.300 -0.304 0.000 1.171 133 D CA -0.271 53.156 54.000 -0.956 0.000 0.856 133 D CB 0.630 40.855 40.800 -0.958 0.000 1.090 133 D HN 0.188 nan 8.370 nan 0.000 0.476 134 D N 4.928 125.264 120.400 -0.108 0.000 2.427 134 D HA 0.224 4.859 4.640 -0.008 0.000 0.226 134 D C -1.825 174.541 176.300 0.111 0.000 1.076 134 D CA -2.188 51.871 54.000 0.098 0.000 0.849 134 D CB 1.834 42.806 40.800 0.287 0.000 1.052 134 D HN 0.126 nan 8.370 nan 0.000 0.515 135 P HA -0.050 nan 4.420 nan 0.000 0.225 135 P C 1.187 178.507 177.300 0.033 0.000 1.156 135 P CA 0.502 63.620 63.100 0.031 0.000 0.787 135 P CB 0.047 31.715 31.700 -0.053 0.000 0.802 136 F N 0.328 120.350 119.950 0.121 0.000 2.558 136 F HA 0.044 4.566 4.527 -0.008 0.000 0.298 136 F C 2.629 178.496 175.800 0.110 0.000 1.119 136 F CA 0.509 58.584 58.000 0.125 0.000 1.451 136 F CB -0.527 38.546 39.000 0.122 0.000 1.091 136 F HN -0.173 nan 8.300 nan 0.000 0.563 137 R N 0.470 121.103 120.500 0.221 0.000 2.075 137 R HA -0.087 4.248 4.340 -0.008 0.000 0.232 137 R C 2.074 178.411 176.300 0.062 0.000 1.126 137 R CA 1.887 58.002 56.100 0.024 0.000 0.963 137 R CB -0.896 29.335 30.300 -0.113 0.000 0.858 137 R HN 0.026 nan 8.270 nan 0.000 0.435 138 S N 0.724 116.499 115.700 0.125 0.000 2.359 138 S HA -0.128 4.337 4.470 -0.008 0.000 0.224 138 S C 1.619 176.363 174.600 0.239 0.000 1.035 138 S CA 1.277 59.571 58.200 0.157 0.000 1.018 138 S CB -0.471 62.824 63.200 0.160 0.000 0.876 138 S HN 0.277 nan 8.310 nan 0.000 0.448 139 L N 1.806 123.171 121.223 0.236 0.000 2.079 139 L HA -0.039 4.296 4.340 -0.008 0.000 0.210 139 L C 2.355 179.315 176.870 0.149 0.000 1.081 139 L CA 1.795 56.726 54.840 0.153 0.000 0.752 139 L CB -1.100 40.966 42.059 0.012 0.000 0.896 139 L HN 0.271 nan 8.230 nan 0.000 0.433 140 A N -0.932 121.995 122.820 0.178 0.000 1.898 140 A HA -0.027 4.288 4.320 -0.008 0.000 0.216 140 A C 2.354 180.014 177.584 0.127 0.000 1.181 140 A CA 1.379 53.539 52.037 0.205 0.000 0.620 140 A CB -1.432 17.702 19.000 0.223 0.000 0.819 140 A HN 0.490 nan 8.150 nan 0.000 0.442 141 G N -0.398 108.431 108.800 0.047 0.000 2.418 141 G HA2 -0.010 3.945 3.960 -0.008 0.000 0.217 141 G HA3 -0.010 3.945 3.960 -0.008 0.000 0.217 141 G C 1.699 176.571 174.900 -0.046 0.000 1.158 141 G CA 1.389 46.466 45.100 -0.038 0.000 0.771 141 G HN 0.809 nan 8.290 nan 0.000 0.545 142 A N 0.062 122.911 122.820 0.048 0.000 2.015 142 A HA 0.223 4.537 4.320 -0.008 0.000 0.219 142 A C 2.284 179.847 177.584 -0.036 0.000 1.163 142 A CA 1.018 53.092 52.037 0.061 0.000 0.646 142 A CB -0.258 18.905 19.000 0.272 0.000 0.806 142 A HN 0.377 nan 8.150 nan 0.000 0.448 143 L N -1.117 120.074 121.223 -0.054 0.000 2.179 143 L HA 0.007 4.342 4.340 -0.008 0.000 0.208 143 L C 1.720 178.383 176.870 -0.345 0.000 1.096 143 L CA 0.472 55.243 54.840 -0.116 0.000 0.779 143 L CB -0.242 41.812 42.059 -0.008 0.000 0.922 143 L HN 0.414 nan 8.230 nan 0.000 0.443 147 G N -0.586 108.076 108.800 -0.231 0.000 2.149 147 G HA2 0.004 3.959 3.960 -0.008 0.000 0.235 147 G HA3 0.004 3.959 3.960 -0.008 0.000 0.235 147 G C 1.314 176.065 174.900 -0.248 0.000 1.018 147 G CA 0.977 45.937 45.100 -0.233 0.000 0.728 147 G HN 1.701 nan 8.290 nan 0.000 0.508 148 G N -0.787 107.832 108.800 -0.303 0.000 2.623 148 G HA2 0.471 4.426 3.960 -0.008 0.000 0.214 148 G HA3 0.471 4.426 3.960 -0.008 0.000 0.214 148 G C 0.463 175.195 174.900 -0.280 0.000 1.138 148 G CA 1.351 46.301 45.100 -0.250 0.000 0.794 148 G HN 1.594 nan 8.290 nan 0.000 0.535 149 Y N -3.169 116.856 120.300 -0.457 0.000 2.725 149 Y HA 0.739 5.285 4.550 -0.006 0.000 0.333 149 Y C -0.462 175.273 175.900 -0.276 0.000 1.242 149 Y CA -1.958 55.888 58.100 -0.424 0.000 1.059 149 Y CB 0.704 38.727 38.460 -0.727 0.000 1.306 149 Y HN 0.116 nan 8.280 nan 0.000 0.454 150 A N 1.949 124.778 122.820 0.015 0.000 2.310 150 A HA 0.498 4.813 4.320 -0.008 0.000 0.299 150 A C -0.352 177.261 177.584 0.048 0.000 1.147 150 A CA -1.009 51.009 52.037 -0.031 0.000 0.818 150 A CB 0.448 19.462 19.000 0.024 0.000 1.096 150 A HN 0.679 nan 8.150 nan 0.000 0.495 151 K N 0.210 120.588 120.400 -0.037 0.000 2.494 151 K HA 0.336 4.651 4.320 -0.008 0.000 0.273 151 K C -0.674 175.959 176.600 0.055 0.000 0.970 151 K CA 0.442 56.741 56.287 0.020 0.000 0.963 151 K CB 0.481 32.970 32.500 -0.019 0.000 0.913 151 K HN 0.429 nan 8.250 nan 0.000 0.502 152 V N 2.194 122.146 119.914 0.064 0.000 3.177 152 V HA 0.012 4.127 4.120 -0.008 0.000 0.287 152 V C 0.508 176.628 176.094 0.043 0.000 1.465 152 V CA -0.835 61.504 62.300 0.066 0.000 1.020 152 V CB 2.002 33.891 31.823 0.110 0.000 1.152 152 V HN 0.751 nan 8.190 nan 0.000 0.448 153 I N 0.525 121.112 120.570 0.028 0.000 3.419 153 I HA 0.216 4.381 4.170 -0.008 0.000 0.286 153 I C 0.913 177.024 176.117 -0.010 0.000 1.268 153 I CA 0.589 61.892 61.300 0.005 0.000 1.414 153 I CB -0.311 37.691 38.000 0.003 0.000 1.074 153 I HN 0.448 nan 8.210 nan 0.000 0.457 154 I N 5.028 125.604 120.570 0.011 0.000 3.089 154 I HA -0.085 4.080 4.170 -0.008 0.000 0.321 154 I C -1.619 174.470 176.117 -0.047 0.000 1.222 154 I CA -0.496 60.809 61.300 0.009 0.000 1.452 154 I CB -0.594 37.433 38.000 0.045 0.000 1.321 154 I HN 0.139 nan 8.210 nan 0.000 0.539 155 P HA -0.025 nan 4.420 nan 0.000 0.266 155 P C 0.232 177.396 177.300 -0.226 0.000 1.195 155 P CA 0.109 62.980 63.100 -0.382 0.000 0.768 155 P CB 0.135 31.585 31.700 -0.416 0.000 0.838 156 F N -0.815 119.142 119.950 0.012 0.000 2.884 156 F HA -0.283 4.239 4.527 -0.009 0.000 0.294 156 F C 2.124 177.945 175.800 0.034 0.000 0.723 156 F CA 0.729 58.712 58.000 -0.027 0.000 1.294 156 F CB -2.507 36.366 39.000 -0.210 0.000 1.551 156 F HN 0.305 nan 8.300 nan 0.000 0.363 157 S N 0.294 116.090 115.700 0.159 0.000 2.381 157 S HA -0.311 4.154 4.470 -0.008 0.000 0.230 157 S C 1.822 176.565 174.600 0.238 0.000 1.052 157 S CA 2.514 60.823 58.200 0.181 0.000 1.068 157 S CB -0.093 63.213 63.200 0.177 0.000 0.918 157 S HN 0.660 nan 8.310 nan 0.000 0.448 158 E N -0.274 120.041 120.200 0.193 0.000 2.106 158 E HA 0.006 4.351 4.350 -0.008 0.000 0.192 158 E C 1.695 178.349 176.600 0.090 0.000 0.984 158 E CA 1.270 57.758 56.400 0.147 0.000 0.806 158 E CB -0.307 29.401 29.700 0.014 0.000 0.750 158 E HN 0.679 nan 8.360 nan 0.000 0.458 159 F N -0.008 120.002 119.950 0.100 0.000 2.293 159 F HA -0.043 4.480 4.527 -0.007 0.000 0.300 159 F C 2.269 178.099 175.800 0.050 0.000 1.086 159 F CA 0.921 58.949 58.000 0.046 0.000 1.375 159 F CB -0.250 38.630 39.000 -0.200 0.000 1.045 159 F HN 0.128 nan 8.300 nan 0.000 0.516 160 G N -0.918 107.998 108.800 0.193 0.000 2.402 160 G HA2 -0.256 3.698 3.960 -0.008 0.000 0.216 160 G HA3 -0.256 3.698 3.960 -0.008 0.000 0.216 160 G C 1.271 176.159 174.900 -0.019 0.000 1.162 160 G CA 0.431 45.557 45.100 0.044 0.000 0.777 160 G HN 0.364 nan 8.290 nan 0.000 0.539 161 W N 1.177 122.433 121.300 -0.073 0.000 2.342 161 W HA 0.068 4.725 4.660 -0.005 0.000 0.297 161 W C 3.028 179.608 176.519 0.102 0.000 1.213 161 W CA 1.388 58.675 57.345 -0.097 0.000 1.251 161 W CB -0.167 29.091 29.460 -0.337 0.000 1.136 161 W HN 0.277 nan 8.180 nan 0.000 0.526 162 A N 0.221 123.228 122.820 0.311 0.000 1.902 162 A HA -0.244 4.071 4.320 -0.008 0.000 0.217 162 A C 1.533 179.241 177.584 0.208 0.000 1.181 162 A CA 2.263 54.482 52.037 0.303 0.000 0.623 162 A CB -1.008 18.157 19.000 0.274 0.000 0.818 162 A HN 0.247 nan 8.150 nan 0.000 0.443 163 D N -1.224 119.274 120.400 0.162 0.000 2.104 163 D HA -0.155 4.480 4.640 -0.008 0.000 0.194 163 D C 1.553 177.887 176.300 0.056 0.000 0.994 163 D CA 1.511 55.547 54.000 0.059 0.000 0.830 163 D CB -0.355 40.468 40.800 0.037 0.000 0.959 163 D HN 0.457 nan 8.370 nan 0.000 0.452 164 F N 0.791 120.703 119.950 -0.065 0.000 2.120 164 F HA -0.155 4.367 4.527 -0.009 0.000 0.300 164 F C 1.815 177.600 175.800 -0.026 0.000 1.095 164 F CA 1.281 59.240 58.000 -0.067 0.000 1.249 164 F CB -0.134 38.775 39.000 -0.151 0.000 0.995 164 F HN -0.050 nan 8.300 nan 0.000 0.480 165 L N 0.289 121.606 121.223 0.156 0.000 2.131 165 L HA -0.114 4.220 4.340 -0.008 0.000 0.206 165 L C 2.674 179.404 176.870 -0.233 0.000 1.087 165 L CA 1.209 56.113 54.840 0.107 0.000 0.767 165 L CB -0.693 41.626 42.059 0.433 0.000 0.917 165 L HN 0.116 nan 8.230 nan 0.000 0.441 166 R N 1.148 121.292 120.500 -0.593 0.000 2.285 166 R HA -0.110 4.225 4.340 -0.008 0.000 0.213 166 R C 1.628 177.584 176.300 -0.575 0.000 1.068 166 R CA 0.946 56.309 56.100 -1.229 0.000 1.004 166 R CB -0.143 29.340 30.300 -1.361 0.000 0.873 166 R HN 0.361 nan 8.270 nan 0.000 0.467 167 R N -0.036 120.244 120.500 -0.365 0.000 2.310 167 R HA 0.151 4.486 4.340 -0.008 0.000 0.202 167 R C 1.239 177.394 176.300 -0.242 0.000 0.933 167 R CA 0.456 56.397 56.100 -0.265 0.000 1.054 167 R CB 0.295 30.460 30.300 -0.224 0.000 0.985 167 R HN 0.246 nan 8.270 nan 0.000 0.489 168 R N -0.452 119.899 120.500 -0.247 0.000 2.568 168 R HA 0.324 4.659 4.340 -0.008 0.000 0.254 168 R C -0.047 176.219 176.300 -0.057 0.000 0.925 168 R CA 0.040 56.029 56.100 -0.184 0.000 1.025 168 R CB 1.138 31.252 30.300 -0.311 0.000 1.428 168 R HN 0.010 nan 8.270 nan 0.000 0.573 169 I N 2.227 122.818 120.570 0.034 0.000 2.410 169 I HA 0.109 4.274 4.170 -0.008 0.000 0.286 169 I C -0.704 175.558 176.117 0.241 0.000 1.009 169 I CA -1.064 60.332 61.300 0.159 0.000 1.111 169 I CB 1.823 39.983 38.000 0.267 0.000 1.262 169 I HN -0.059 nan 8.210 nan 0.000 0.443 170 D N 6.147 126.632 120.400 0.143 0.000 2.662 170 D HA -0.110 4.525 4.640 -0.008 0.000 0.233 170 D C 1.346 177.774 176.300 0.213 0.000 1.129 170 D CA 0.745 54.830 54.000 0.142 0.000 0.851 170 D CB 0.959 41.804 40.800 0.074 0.000 1.152 170 D HN 0.467 nan 8.370 nan 0.000 0.507 171 R N 3.003 123.672 120.500 0.281 0.000 2.103 171 R HA -0.189 4.146 4.340 -0.008 0.000 0.242 171 R C 0.989 177.337 176.300 0.080 0.000 1.142 171 R CA 1.635 57.879 56.100 0.239 0.000 0.960 171 R CB 0.045 30.492 30.300 0.245 0.000 0.858 171 R HN 0.573 nan 8.270 nan 0.000 0.439 172 D N 0.750 121.197 120.400 0.078 0.000 2.116 172 D HA -0.219 4.416 4.640 -0.008 0.000 0.193 172 D C 1.879 178.198 176.300 0.030 0.000 0.998 172 D CA 0.850 54.879 54.000 0.048 0.000 0.836 172 D CB -0.293 40.534 40.800 0.045 0.000 0.951 172 D HN 0.244 nan 8.370 nan 0.000 0.449 173 L N 0.683 121.923 121.223 0.028 0.000 2.079 173 L HA -0.169 4.166 4.340 -0.008 0.000 0.210 173 L C 2.415 179.277 176.870 -0.013 0.000 1.081 173 L CA 0.857 55.703 54.840 0.010 0.000 0.752 173 L CB -0.262 41.802 42.059 0.007 0.000 0.896 173 L HN 0.120 nan 8.230 nan 0.000 0.433 174 L N -0.682 120.509 121.223 -0.052 0.000 2.187 174 L HA -0.230 4.105 4.340 -0.008 0.000 0.213 174 L C 2.526 179.425 176.870 0.048 0.000 1.100 174 L CA 1.640 56.436 54.840 -0.074 0.000 0.765 174 L CB -0.060 41.850 42.059 -0.249 0.000 0.904 174 L HN 0.418 nan 8.230 nan 0.000 0.437 175 S N -1.697 114.024 115.700 0.036 0.000 2.421 175 S HA -0.067 4.397 4.470 -0.008 0.000 0.224 175 S C 1.378 176.016 174.600 0.063 0.000 1.035 175 S CA 0.353 58.588 58.200 0.060 0.000 0.953 175 S CB -0.239 62.986 63.200 0.043 0.000 0.810 175 S HN 0.340 nan 8.310 nan 0.000 0.497 176 D N 2.246 122.675 120.400 0.047 0.000 2.088 176 D HA -0.012 4.623 4.640 -0.008 0.000 0.191 176 D C 0.914 177.248 176.300 0.056 0.000 0.992 176 D CA 1.522 55.549 54.000 0.044 0.000 0.831 176 D CB -0.293 40.527 40.800 0.032 0.000 0.973 176 D HN 0.447 nan 8.370 nan 0.000 0.447 177 S N -0.920 114.813 115.700 0.056 0.000 2.745 177 S HA 0.218 4.683 4.470 -0.008 0.000 0.283 177 S C 0.230 174.880 174.600 0.083 0.000 1.170 177 S CA -0.777 57.467 58.200 0.072 0.000 1.119 177 S CB -0.164 63.062 63.200 0.042 0.000 1.035 177 S HN 0.042 nan 8.310 nan 0.000 0.483 178 F N 4.194 124.133 119.950 -0.017 0.000 2.095 178 F HA -0.085 4.436 4.527 -0.009 0.000 0.298 178 F C 1.800 177.591 175.800 -0.014 0.000 1.104 178 F CA 2.054 60.039 58.000 -0.026 0.000 1.232 178 F CB -0.002 38.985 39.000 -0.023 0.000 0.987 178 F HN 0.604 nan 8.300 nan 0.000 0.475 179 D N 0.070 120.556 120.400 0.142 0.000 2.182 179 D HA -0.188 4.447 4.640 -0.008 0.000 0.201 179 D C 1.745 178.016 176.300 -0.047 0.000 0.986 179 D CA 1.504 55.530 54.000 0.044 0.000 0.847 179 D CB -0.448 40.400 40.800 0.079 0.000 0.942 179 D HN 0.385 nan 8.370 nan 0.000 0.467 180 D N 0.491 120.868 120.400 -0.039 0.000 2.178 180 D HA -0.052 4.583 4.640 -0.008 0.000 0.202 180 D C 2.028 178.272 176.300 -0.093 0.000 0.974 180 D CA 0.777 54.749 54.000 -0.046 0.000 0.841 180 D CB -0.059 40.730 40.800 -0.019 0.000 0.953 180 D HN 0.138 nan 8.370 nan 0.000 0.478 181 A N 0.849 123.557 122.820 -0.187 0.000 1.897 181 A HA -0.040 4.275 4.320 -0.008 0.000 0.215 181 A C 2.248 179.680 177.584 -0.254 0.000 1.181 181 A CA 0.432 52.329 52.037 -0.234 0.000 0.620 181 A CB -0.685 18.096 19.000 -0.365 0.000 0.821 181 A HN 0.202 nan 8.150 nan 0.000 0.443 182 L N -0.590 120.411 121.223 -0.370 0.000 2.042 182 L HA -0.224 4.111 4.340 -0.008 0.000 0.210 182 L C 2.888 179.701 176.870 -0.095 0.000 1.076 182 L CA 1.543 56.235 54.840 -0.247 0.000 0.749 182 L CB -0.440 41.483 42.059 -0.227 0.000 0.893 182 L HN 0.458 nan 8.230 nan 0.000 0.432 183 A N -0.636 122.143 122.820 -0.068 0.000 1.930 183 A HA -0.217 4.098 4.320 -0.008 0.000 0.217 183 A C 2.016 179.602 177.584 0.004 0.000 1.175 183 A CA 1.418 53.442 52.037 -0.023 0.000 0.627 183 A CB -0.377 18.614 19.000 -0.015 0.000 0.815 183 A HN 0.494 nan 8.150 nan 0.000 0.443 184 E N 0.306 120.506 120.200 -0.000 0.000 2.038 184 E HA -0.007 4.337 4.350 -0.008 0.000 0.195 184 E C 1.483 178.131 176.600 0.080 0.000 1.000 184 E CA 0.471 56.892 56.400 0.035 0.000 0.803 184 E CB -0.419 29.297 29.700 0.026 0.000 0.750 184 E HN 0.646 nan 8.360 nan 0.000 0.448 188 L N 1.588 122.954 121.223 0.238 0.000 2.056 188 L HA 0.162 4.497 4.340 -0.008 0.000 0.207 188 L C 2.644 179.799 176.870 0.475 0.000 1.078 188 L CA 1.573 56.639 54.840 0.376 0.000 0.749 188 L CB -0.648 41.702 42.059 0.485 0.000 0.901 188 L HN 0.411 nan 8.230 nan 0.000 0.433 189 A N 0.051 123.134 122.820 0.438 0.000 1.917 189 A HA -0.213 4.102 4.320 -0.008 0.000 0.219 189 A C 2.146 179.957 177.584 0.378 0.000 1.182 189 A CA 1.696 54.018 52.037 0.475 0.000 0.633 189 A CB -0.354 18.763 19.000 0.194 0.000 0.819 189 A HN 0.201 nan 8.150 nan 0.000 0.448 190 K N 0.620 121.150 120.400 0.216 0.000 2.525 190 K HA 0.039 4.354 4.320 -0.008 0.000 0.192 190 K C 0.874 177.658 176.600 0.308 0.000 1.029 190 K CA 0.790 57.150 56.287 0.122 0.000 1.029 190 K CB -0.509 32.025 32.500 0.057 0.000 0.814 190 K HN 0.701 nan 8.250 nan 0.000 0.503 191 S N -0.629 115.339 115.700 0.447 0.000 2.766 191 S HA 0.378 4.843 4.470 -0.008 0.000 0.307 191 S C 1.003 175.860 174.600 0.428 0.000 1.121 191 S CA -0.902 57.529 58.200 0.385 0.000 0.980 191 S CB 1.637 64.997 63.200 0.266 0.000 1.159 191 S HN 0.116 nan 8.310 nan 0.000 0.546 192 R N 0.295 120.927 120.500 0.221 0.000 2.193 192 R HA 0.161 4.496 4.340 -0.008 0.000 0.213 192 R C 1.635 177.923 176.300 -0.019 0.000 1.055 192 R CA 0.540 56.652 56.100 0.019 0.000 0.995 192 R CB -0.375 29.928 30.300 0.005 0.000 0.893 192 R HN 0.633 nan 8.270 nan 0.000 0.459 193 E N 1.386 121.662 120.200 0.125 0.000 2.219 193 E HA -0.166 4.179 4.350 -0.008 0.000 0.198 193 E C 1.363 178.081 176.600 0.197 0.000 0.998 193 E CA 1.535 58.057 56.400 0.204 0.000 0.818 193 E CB 0.066 29.948 29.700 0.304 0.000 0.741 193 E HN 0.449 nan 8.360 nan 0.000 0.477 194 A N 0.275 123.063 122.820 -0.054 0.000 2.348 194 A HA 0.087 4.402 4.320 -0.008 0.000 0.224 194 A C 1.765 178.789 177.584 -0.933 0.000 1.227 194 A CA -0.259 51.400 52.037 -0.630 0.000 0.885 194 A CB -0.005 18.756 19.000 -0.399 0.000 0.933 194 A HN 0.008 nan 8.150 nan 0.000 0.506 195 R N 0.398 120.277 120.500 -1.034 0.000 2.159 195 R HA -0.220 4.114 4.340 -0.008 0.000 0.237 195 R C 1.535 177.394 176.300 -0.736 0.000 1.131 195 R CA 1.988 57.203 56.100 -1.475 0.000 0.982 195 R CB -0.362 29.223 30.300 -1.192 0.000 0.868 195 R HN 0.931 nan 8.270 nan 0.000 0.453 196 H N -2.103 116.658 119.070 -0.514 0.000 2.556 196 H HA 0.181 4.732 4.556 -0.008 0.000 0.268 196 H C 0.375 175.501 175.328 -0.336 0.000 0.996 196 H CA -0.281 55.562 56.048 -0.343 0.000 1.157 196 H CB -0.065 29.536 29.762 -0.270 0.000 1.355 196 H HN 0.067 nan 8.280 nan 0.000 0.597 197 L N 1.283 121.955 121.223 -0.919 0.000 2.399 197 L HA 0.376 4.710 4.340 -0.008 0.000 0.265 197 L C -2.075 174.634 176.870 -0.267 0.000 1.089 197 L CA -2.573 51.762 54.840 -0.843 0.000 0.802 197 L CB 1.074 42.123 42.059 -1.683 0.000 1.180 197 L HN 0.092 nan 8.230 nan 0.000 0.454 198 P HA 0.163 nan 4.420 nan 0.000 0.271 198 P C 0.471 177.963 177.300 0.320 0.000 1.216 198 P CA 0.250 63.406 63.100 0.093 0.000 0.776 198 P CB 0.914 32.674 31.700 0.101 0.000 0.881 199 G N 0.910 109.885 108.800 0.291 0.000 2.176 199 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.253 199 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.253 199 G C -0.074 175.055 174.900 0.382 0.000 0.979 199 G CA -0.385 44.912 45.100 0.328 0.000 0.641 199 G HN 0.554 nan 8.290 nan 0.000 0.530 200 W N -0.364 121.079 121.300 0.240 0.000 2.293 200 W HA 0.392 5.048 4.660 -0.006 0.000 0.342 200 W C 1.029 177.632 176.519 0.141 0.000 1.274 200 W CA 0.726 58.212 57.345 0.235 0.000 1.290 200 W CB 0.697 30.199 29.460 0.070 0.000 1.176 200 W HN 0.439 nan 8.180 nan 0.000 0.570 201 C N 6.486 125.270 119.300 -0.859 0.000 3.359 201 C HA 0.492 4.947 4.460 -0.008 0.000 0.258 201 C C 0.856 175.203 174.990 -1.070 0.000 1.840 201 C CA 0.184 58.778 59.018 -0.708 0.000 1.746 201 C CB -1.362 26.166 27.740 -0.354 0.000 3.306 201 C HN 0.812 nan 8.230 nan 0.000 0.485 202 G N 0.476 107.974 108.800 -2.169 0.000 2.568 202 G HA2 0.519 4.473 3.960 -0.008 0.000 0.293 202 G HA3 0.519 4.473 3.960 -0.008 0.000 0.293 202 G C -0.498 174.071 174.900 -0.552 0.000 1.347 202 G CA -0.130 44.288 45.100 -1.137 0.000 1.039 202 G HN 0.163 nan 8.290 nan 0.000 0.523 203 V N 0.906 120.771 119.914 -0.081 0.000 2.529 203 V HA 0.094 4.209 4.120 -0.008 0.000 0.292 203 V C 0.578 176.845 176.094 0.288 0.000 1.028 203 V CA 0.274 62.629 62.300 0.091 0.000 1.074 203 V CB 0.526 32.395 31.823 0.076 0.000 0.958 203 V HN 0.715 nan 8.190 nan 0.000 0.481 204 E N 0.000 120.340 120.200 0.233 0.000 2.725 204 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 204 E CA 0.000 56.544 56.400 0.239 0.000 0.976 204 E CB 0.000 29.818 29.700 0.196 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440