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 2zl4_1_N DATA FIRST_RESID 20 DATA SEQUENCE DIYSRLLKDR IVLLSGEIND SVASSIVAQL LFLEAEDPEK DIGLYINSPG DATA SEQUENCE GVITSGLSIY DTMNFIRPDV STICIGQAAA MGAFLLSCGA KGKRFSLPHS DATA SEQUENCE RIMIHQPLGG AQGQASDIEI ISNEILRLKG LMNSILAQNS GQSLEQIAKD DATA SEQUENCE TDRDFYMSAK EAKEYGLIDK VLQ 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.272 176.300 -0.047 0.000 2.045 20 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 20 D CB 0.000 40.822 40.800 0.037 0.000 0.688 21 I N 4.123 124.605 120.570 -0.148 0.000 2.194 21 I HA -0.252 3.918 4.170 -0.000 0.000 0.246 21 I C 1.355 177.304 176.117 -0.280 0.000 1.093 21 I CA 1.801 62.938 61.300 -0.272 0.000 1.355 21 I CB -0.159 37.566 38.000 -0.458 0.000 1.046 21 I HN 0.459 nan 8.210 nan 0.000 0.413 22 Y N -0.067 120.225 120.300 -0.014 0.000 2.263 22 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 22 Y C 2.762 178.660 175.900 -0.003 0.000 1.130 22 Y CA 1.353 59.446 58.100 -0.011 0.000 1.179 22 Y CB -1.124 37.331 38.460 -0.008 0.000 0.998 22 Y HN 0.087 nan 8.280 nan 0.000 0.532 23 S N -0.234 115.545 115.700 0.131 0.000 2.399 23 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 23 S C 2.109 176.743 174.600 0.057 0.000 1.022 23 S CA 0.803 59.047 58.200 0.073 0.000 0.983 23 S CB -0.145 63.076 63.200 0.034 0.000 0.803 23 S HN 0.281 nan 8.310 nan 0.000 0.480 24 R N 1.227 121.744 120.500 0.028 0.000 2.075 24 R HA 0.122 4.462 4.340 -0.000 0.000 0.232 24 R C 2.105 178.421 176.300 0.027 0.000 1.126 24 R CA 1.021 57.129 56.100 0.014 0.000 0.963 24 R CB -0.947 29.339 30.300 -0.023 0.000 0.858 24 R HN 0.422 nan 8.270 nan 0.000 0.435 25 L N 0.510 121.747 121.223 0.023 0.000 2.201 25 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 25 L C 2.319 179.234 176.870 0.074 0.000 1.105 25 L CA 0.333 55.191 54.840 0.029 0.000 0.775 25 L CB -0.389 41.675 42.059 0.009 0.000 0.913 25 L HN 0.115 nan 8.230 nan 0.000 0.440 26 L N 0.284 121.571 121.223 0.106 0.000 2.056 26 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 26 L C 2.424 179.391 176.870 0.161 0.000 1.078 26 L CA 1.752 56.682 54.840 0.150 0.000 0.749 26 L CB -0.480 41.679 42.059 0.167 0.000 0.901 26 L HN -0.002 nan 8.230 nan 0.000 0.433 27 K N -0.049 120.432 120.400 0.134 0.000 2.211 27 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 27 K C 1.227 177.877 176.600 0.082 0.000 1.047 27 K CA 1.328 57.687 56.287 0.121 0.000 0.935 27 K CB -0.305 32.248 32.500 0.088 0.000 0.728 27 K HN 0.410 nan 8.250 nan 0.000 0.452 28 D N 0.177 120.620 120.400 0.071 0.000 2.325 28 D HA 0.065 4.705 4.640 -0.000 0.000 0.225 28 D C -0.445 175.899 176.300 0.072 0.000 1.096 28 D CA 0.096 54.131 54.000 0.058 0.000 0.844 28 D CB 0.290 41.117 40.800 0.045 0.000 0.925 28 D HN 0.132 nan 8.370 nan 0.000 0.513 29 R N -0.009 120.542 120.500 0.085 0.000 3.532 29 R HA -0.161 4.179 4.340 -0.000 0.000 0.284 29 R C -0.326 176.048 176.300 0.123 0.000 1.140 29 R CA 0.431 56.585 56.100 0.091 0.000 0.768 29 R CB -2.397 27.940 30.300 0.062 0.000 1.252 29 R HN 0.283 nan 8.270 nan 0.000 0.454 30 I N 0.929 121.577 120.570 0.129 0.000 2.362 30 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 30 I C 0.273 176.481 176.117 0.152 0.000 0.994 30 I CA -0.973 60.420 61.300 0.156 0.000 1.158 30 I CB 2.119 40.162 38.000 0.072 0.000 1.315 30 I HN -0.200 nan 8.210 nan 0.000 0.451 31 V N 7.575 127.606 119.914 0.195 0.000 2.409 31 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 31 V C -0.062 176.140 176.094 0.179 0.000 1.020 31 V CA -0.553 61.843 62.300 0.161 0.000 0.848 31 V CB 1.937 33.843 31.823 0.140 0.000 0.990 31 V HN 0.488 nan 8.190 nan 0.000 0.430 32 L N 5.838 127.135 121.223 0.123 0.000 2.255 32 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 32 L C -0.576 176.331 176.870 0.062 0.000 1.046 32 L CA -0.589 54.319 54.840 0.114 0.000 0.816 32 L CB 1.450 43.565 42.059 0.093 0.000 1.197 32 L HN 0.483 nan 8.230 nan 0.000 0.427 33 L N 5.127 126.402 121.223 0.087 0.000 2.297 33 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 33 L C 0.022 176.921 176.870 0.048 0.000 1.040 33 L CA 0.013 54.884 54.840 0.052 0.000 0.867 33 L CB 0.882 42.979 42.059 0.063 0.000 1.244 33 L HN 0.557 nan 8.230 nan 0.000 0.433 34 S N 2.971 118.683 115.700 0.020 0.000 2.513 34 S HA 1.009 5.479 4.470 -0.000 0.000 0.299 34 S C 0.132 174.737 174.600 0.010 0.000 1.087 34 S CA -0.069 58.146 58.200 0.025 0.000 1.012 34 S CB 1.636 64.853 63.200 0.028 0.000 1.044 34 S HN 1.736 nan 8.310 nan 0.000 0.485 35 G N 1.659 110.470 108.800 0.018 0.000 2.685 35 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.387 35 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.387 35 G C -0.878 174.030 174.900 0.014 0.000 1.324 35 G CA -0.820 44.288 45.100 0.013 0.000 0.878 35 G HN 0.873 nan 8.290 nan 0.000 0.527 36 E N -0.604 119.603 120.200 0.012 0.000 2.467 36 E HA 0.196 4.546 4.350 -0.000 0.000 0.264 36 E C 0.700 177.307 176.600 0.012 0.000 1.020 36 E CA 0.441 56.849 56.400 0.013 0.000 0.945 36 E CB 0.511 30.218 29.700 0.011 0.000 0.942 36 E HN 0.478 nan 8.360 nan 0.000 0.449 37 I N 2.965 123.543 120.570 0.014 0.000 2.359 37 I HA 0.160 4.330 4.170 -0.000 0.000 0.294 37 I C 0.262 176.385 176.117 0.011 0.000 0.987 37 I CA -0.461 60.849 61.300 0.016 0.000 1.225 37 I CB 0.873 38.886 38.000 0.023 0.000 1.366 37 I HN 0.512 nan 8.210 nan 0.000 0.466 38 N N 2.477 121.183 118.700 0.009 0.000 3.277 38 N HA 0.244 4.984 4.740 -0.000 0.000 0.278 38 N C -0.241 175.272 175.510 0.006 0.000 1.544 38 N CA -0.729 52.324 53.050 0.005 0.000 0.869 38 N CB 0.451 38.939 38.487 0.003 0.000 1.584 38 N HN 0.208 nan 8.380 nan 0.000 0.564 39 D N -0.442 119.960 120.400 0.003 0.000 2.144 39 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 39 D C 1.585 177.887 176.300 0.004 0.000 0.984 39 D CA 2.154 56.156 54.000 0.004 0.000 0.834 39 D CB -0.353 40.447 40.800 0.000 0.000 0.955 39 D HN 0.616 nan 8.370 nan 0.000 0.465 40 S N -0.102 115.598 115.700 0.000 0.000 2.368 40 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 40 S C 2.273 176.872 174.600 -0.002 0.000 1.029 40 S CA 0.820 59.019 58.200 -0.002 0.000 0.988 40 S CB -0.702 62.495 63.200 -0.006 0.000 0.838 40 S HN 0.083 nan 8.310 nan 0.000 0.462 41 V N 2.850 122.763 119.914 -0.002 0.000 2.295 41 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 41 V C 3.186 179.286 176.094 0.011 0.000 1.049 41 V CA 1.736 64.035 62.300 -0.002 0.000 1.024 41 V CB -1.539 30.284 31.823 0.000 0.000 0.648 41 V HN 0.664 nan 8.190 nan 0.000 0.447 42 A N -0.754 122.077 122.820 0.018 0.000 1.940 42 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 42 A C 2.555 180.156 177.584 0.028 0.000 1.176 42 A CA 2.345 54.400 52.037 0.030 0.000 0.631 42 A CB -0.859 18.159 19.000 0.030 0.000 0.814 42 A HN 0.487 nan 8.150 nan 0.000 0.446 43 S N -0.720 114.991 115.700 0.018 0.000 2.359 43 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 43 S C 2.371 176.983 174.600 0.021 0.000 1.035 43 S CA 2.066 60.276 58.200 0.018 0.000 1.018 43 S CB -0.446 62.760 63.200 0.009 0.000 0.876 43 S HN 0.700 nan 8.310 nan 0.000 0.448 44 S N 0.555 116.262 115.700 0.012 0.000 2.368 44 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 44 S C 1.874 176.491 174.600 0.028 0.000 1.029 44 S CA 1.206 59.412 58.200 0.009 0.000 0.988 44 S CB -0.480 62.712 63.200 -0.012 0.000 0.838 44 S HN 0.493 nan 8.310 nan 0.000 0.462 45 I N 1.707 122.297 120.570 0.034 0.000 2.142 45 I HA -0.091 4.079 4.170 -0.000 0.000 0.240 45 I C 2.512 178.672 176.117 0.072 0.000 1.078 45 I CA 0.991 62.324 61.300 0.054 0.000 1.343 45 I CB -1.752 36.283 38.000 0.057 0.000 1.046 45 I HN 0.195 nan 8.210 nan 0.000 0.405 46 V N 1.525 121.479 119.914 0.067 0.000 2.332 46 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 46 V C 2.868 179.016 176.094 0.090 0.000 1.055 46 V CA 1.926 64.273 62.300 0.078 0.000 1.038 46 V CB -1.122 30.739 31.823 0.062 0.000 0.651 46 V HN 0.487 nan 8.190 nan 0.000 0.450 47 A N -0.963 121.903 122.820 0.076 0.000 1.883 47 A HA -0.318 4.002 4.320 -0.000 0.000 0.217 47 A C 2.163 179.826 177.584 0.131 0.000 1.186 47 A CA 2.155 54.243 52.037 0.085 0.000 0.624 47 A CB -0.499 18.529 19.000 0.047 0.000 0.822 47 A HN 0.644 nan 8.150 nan 0.000 0.444 48 Q N -0.524 119.350 119.800 0.123 0.000 2.079 48 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 48 Q C 2.140 178.262 176.000 0.203 0.000 0.974 48 Q CA 1.401 57.314 55.803 0.183 0.000 0.840 48 Q CB -0.337 28.483 28.738 0.136 0.000 0.898 48 Q HN 0.694 nan 8.270 nan 0.000 0.430 49 L N 0.346 121.653 121.223 0.140 0.000 2.017 49 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 49 L C 2.364 179.292 176.870 0.097 0.000 1.073 49 L CA 1.084 55.989 54.840 0.108 0.000 0.745 49 L CB -0.541 41.577 42.059 0.098 0.000 0.894 49 L HN 0.257 nan 8.230 nan 0.000 0.432 50 L N -1.197 120.100 121.223 0.122 0.000 2.042 50 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 50 L C 2.619 179.553 176.870 0.108 0.000 1.076 50 L CA 1.318 56.223 54.840 0.108 0.000 0.749 50 L CB -0.626 41.512 42.059 0.132 0.000 0.893 50 L HN 0.198 nan 8.230 nan 0.000 0.432 51 F N 0.752 120.721 119.950 0.032 0.000 2.102 51 F HA -0.224 4.303 4.527 0.000 0.000 0.298 51 F C 2.211 178.024 175.800 0.021 0.000 1.105 51 F CA 1.477 59.492 58.000 0.025 0.000 1.239 51 F CB -0.388 38.629 39.000 0.028 0.000 0.991 51 F HN -0.139 nan 8.300 nan 0.000 0.474 52 L N 0.473 121.576 121.223 -0.200 0.000 1.990 52 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 52 L C 2.660 179.378 176.870 -0.253 0.000 1.072 52 L CA 2.247 56.914 54.840 -0.289 0.000 0.755 52 L CB -1.100 40.934 42.059 -0.042 0.000 0.889 52 L HN 0.355 nan 8.230 nan 0.000 0.432 53 E N 0.488 120.605 120.200 -0.138 0.000 2.153 53 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 53 E C 2.053 178.567 176.600 -0.144 0.000 0.988 53 E CA 1.187 57.517 56.400 -0.117 0.000 0.811 53 E CB -0.216 29.433 29.700 -0.084 0.000 0.746 53 E HN 0.406 nan 8.360 nan 0.000 0.466 54 A N 0.949 123.669 122.820 -0.168 0.000 1.930 54 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 54 A C 2.135 179.597 177.584 -0.203 0.000 1.175 54 A CA 1.583 53.532 52.037 -0.147 0.000 0.627 54 A CB -0.530 18.411 19.000 -0.098 0.000 0.815 54 A HN 0.313 nan 8.150 nan 0.000 0.443 55 E N -0.299 119.683 120.200 -0.364 0.000 2.077 55 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 55 E C -0.128 176.358 176.600 -0.189 0.000 0.989 55 E CA 1.348 57.536 56.400 -0.353 0.000 0.800 55 E CB 0.179 29.537 29.700 -0.570 0.000 0.746 55 E HN 0.467 nan 8.360 nan 0.000 0.452 56 D N -2.011 118.290 120.400 -0.164 0.000 2.296 56 D HA 0.033 4.673 4.640 -0.000 0.000 0.224 56 D C -2.450 173.796 176.300 -0.089 0.000 1.324 56 D CA -1.052 52.887 54.000 -0.101 0.000 0.940 56 D CB 1.228 41.981 40.800 -0.078 0.000 1.492 56 D HN -0.062 nan 8.370 nan 0.000 0.531 57 P HA 0.015 nan 4.420 nan 0.000 0.244 57 P C 0.410 177.676 177.300 -0.058 0.000 1.211 57 P CA 0.629 63.684 63.100 -0.075 0.000 0.760 57 P CB 0.543 32.196 31.700 -0.078 0.000 0.961 58 E N -1.370 118.802 120.200 -0.048 0.000 2.421 58 E HA 0.092 4.442 4.350 -0.000 0.000 0.209 58 E C 0.732 177.317 176.600 -0.025 0.000 0.871 58 E CA -0.349 56.030 56.400 -0.035 0.000 1.064 58 E CB 0.193 29.875 29.700 -0.030 0.000 1.075 58 E HN -0.006 nan 8.360 nan 0.000 0.513 59 K N 2.059 122.443 120.400 -0.026 0.000 2.258 59 K HA 0.087 4.407 4.320 -0.000 0.000 0.264 59 K C -0.235 176.362 176.600 -0.006 0.000 1.007 59 K CA 0.097 56.376 56.287 -0.012 0.000 0.941 59 K CB 0.568 33.061 32.500 -0.012 0.000 0.966 59 K HN -0.064 nan 8.250 nan 0.000 0.480 60 D N 1.182 121.587 120.400 0.009 0.000 2.360 60 D HA 0.231 4.871 4.640 -0.000 0.000 0.242 60 D C 0.133 176.450 176.300 0.029 0.000 1.184 60 D CA 0.131 54.141 54.000 0.017 0.000 0.930 60 D CB 0.592 41.411 40.800 0.031 0.000 1.161 60 D HN 0.277 nan 8.370 nan 0.000 0.447 61 I N -0.114 120.476 120.570 0.033 0.000 2.545 61 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 61 I C 0.403 176.562 176.117 0.070 0.000 1.040 61 I CA -0.865 60.468 61.300 0.054 0.000 1.068 61 I CB 2.317 40.344 38.000 0.046 0.000 1.251 61 I HN 0.239 nan 8.210 nan 0.000 0.424 62 G N 5.791 114.666 108.800 0.125 0.000 2.468 62 G HA2 0.544 4.504 3.960 -0.000 0.000 0.315 62 G HA3 0.544 4.504 3.960 -0.000 0.000 0.315 62 G C -1.258 173.767 174.900 0.208 0.000 1.203 62 G CA -0.324 44.868 45.100 0.153 0.000 0.962 62 G HN 0.381 nan 8.290 nan 0.000 0.476 63 L N 3.734 125.009 121.223 0.086 0.000 2.297 63 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 63 L C -1.055 175.866 176.870 0.085 0.000 1.040 63 L CA -1.264 53.650 54.840 0.123 0.000 0.867 63 L CB -0.141 41.955 42.059 0.063 0.000 1.244 63 L HN 0.452 nan 8.230 nan 0.000 0.433 64 Y N 5.359 125.695 120.300 0.061 0.000 2.359 64 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 64 Y C 0.289 176.219 175.900 0.050 0.000 1.058 64 Y CA -0.046 58.091 58.100 0.062 0.000 1.244 64 Y CB 0.594 39.097 38.460 0.072 0.000 1.187 64 Y HN 0.399 nan 8.280 nan 0.000 0.510 65 I N 3.871 124.520 120.570 0.132 0.000 2.389 65 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 65 I C -0.513 175.654 176.117 0.084 0.000 0.999 65 I CA -0.695 60.659 61.300 0.090 0.000 1.129 65 I CB 1.517 39.542 38.000 0.043 0.000 1.288 65 I HN 0.528 nan 8.210 nan 0.000 0.444 66 N N 4.494 123.241 118.700 0.078 0.000 2.640 66 N HA 0.345 5.085 4.740 -0.000 0.000 0.262 66 N C -1.555 173.983 175.510 0.047 0.000 1.174 66 N CA -0.144 52.945 53.050 0.064 0.000 0.791 66 N CB 1.348 39.881 38.487 0.076 0.000 1.279 66 N HN 0.594 nan 8.380 nan 0.000 0.535 67 S N 2.468 118.189 115.700 0.034 0.000 2.556 67 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 67 S C -2.516 172.092 174.600 0.013 0.000 1.135 67 S CA -1.193 57.022 58.200 0.025 0.000 0.858 67 S CB 1.813 65.029 63.200 0.026 0.000 1.114 67 S HN 0.336 nan 8.310 nan 0.000 0.468 68 P HA 0.351 nan 4.420 nan 0.000 0.267 68 P C 0.749 178.037 177.300 -0.019 0.000 1.289 68 P CA 0.654 63.755 63.100 0.001 0.000 0.866 68 P CB 0.268 31.980 31.700 0.020 0.000 1.309 69 G N -1.181 107.615 108.800 -0.008 0.000 2.352 69 G HA2 0.344 4.304 3.960 -0.000 0.000 0.324 69 G HA3 0.344 4.304 3.960 -0.000 0.000 0.324 69 G C -0.405 174.502 174.900 0.012 0.000 1.249 69 G CA -0.250 44.846 45.100 -0.007 0.000 1.053 69 G HN 0.544 nan 8.290 nan 0.000 0.492 70 G N -2.724 106.085 108.800 0.016 0.000 2.356 70 G HA2 0.522 4.482 3.960 -0.000 0.000 0.266 70 G HA3 0.522 4.482 3.960 -0.000 0.000 0.266 70 G C -0.497 174.404 174.900 0.001 0.000 1.312 70 G CA 0.551 45.659 45.100 0.013 0.000 0.922 70 G HN 1.864 nan 8.290 nan 0.000 0.480 71 V N 1.946 121.858 119.914 -0.004 0.000 2.509 71 V HA 0.076 4.196 4.120 -0.000 0.000 0.297 71 V C 2.022 178.097 176.094 -0.032 0.000 1.014 71 V CA 0.694 62.985 62.300 -0.015 0.000 1.127 71 V CB 0.335 32.153 31.823 -0.010 0.000 0.925 71 V HN 0.586 nan 8.190 nan 0.000 0.480 72 I N 4.119 124.656 120.570 -0.056 0.000 2.127 72 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 72 I C 2.622 178.692 176.117 -0.078 0.000 1.075 72 I CA 1.986 63.225 61.300 -0.102 0.000 1.334 72 I CB -0.535 37.391 38.000 -0.123 0.000 1.040 72 I HN 0.910 nan 8.210 nan 0.000 0.405 73 T N -2.120 112.407 114.554 -0.045 0.000 2.881 73 T HA -0.113 4.237 4.350 -0.000 0.000 0.270 73 T C 1.914 176.612 174.700 -0.002 0.000 1.068 73 T CA 1.545 63.632 62.100 -0.022 0.000 1.131 73 T CB -0.439 68.419 68.868 -0.018 0.000 0.871 73 T HN 0.223 nan 8.240 nan 0.000 0.479 74 S N 1.534 117.232 115.700 -0.003 0.000 2.355 74 S HA 0.103 4.573 4.470 -0.000 0.000 0.222 74 S C 2.469 177.091 174.600 0.036 0.000 1.031 74 S CA 0.959 59.167 58.200 0.013 0.000 0.993 74 S CB -1.061 62.144 63.200 0.009 0.000 0.859 74 S HN 0.749 nan 8.310 nan 0.000 0.453 75 G N 1.711 110.529 108.800 0.029 0.000 2.422 75 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.218 75 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.218 75 G C 1.322 176.319 174.900 0.160 0.000 1.146 75 G CA 0.476 45.623 45.100 0.079 0.000 0.769 75 G HN 0.423 nan 8.290 nan 0.000 0.547 76 L N 1.590 122.881 121.223 0.112 0.000 2.131 76 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 76 L C 3.307 180.276 176.870 0.166 0.000 1.092 76 L CA 1.427 56.392 54.840 0.209 0.000 0.759 76 L CB -0.402 41.723 42.059 0.110 0.000 0.903 76 L HN 0.438 nan 8.230 nan 0.000 0.435 77 S N 0.145 115.897 115.700 0.087 0.000 2.382 77 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 77 S C 1.906 176.549 174.600 0.070 0.000 1.027 77 S CA 0.999 59.225 58.200 0.043 0.000 0.991 77 S CB -0.614 62.600 63.200 0.023 0.000 0.823 77 S HN 0.376 nan 8.310 nan 0.000 0.469 78 I N 0.301 120.941 120.570 0.118 0.000 2.202 78 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 78 I C 2.608 178.839 176.117 0.190 0.000 1.091 78 I CA 1.647 63.028 61.300 0.135 0.000 1.368 78 I CB -0.595 37.486 38.000 0.136 0.000 1.058 78 I HN 0.298 nan 8.210 nan 0.000 0.410 79 Y N 2.308 122.673 120.300 0.108 0.000 2.097 79 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 79 Y C 2.156 178.101 175.900 0.075 0.000 1.152 79 Y CA 1.700 59.862 58.100 0.103 0.000 1.136 79 Y CB -0.774 37.813 38.460 0.211 0.000 0.975 79 Y HN 0.196 nan 8.280 nan 0.000 0.498 80 D N -0.665 119.622 120.400 -0.189 0.000 2.144 80 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 80 D C 2.134 178.378 176.300 -0.092 0.000 0.984 80 D CA 1.973 55.786 54.000 -0.311 0.000 0.834 80 D CB -0.408 40.250 40.800 -0.238 0.000 0.955 80 D HN 0.428 nan 8.370 nan 0.000 0.465 81 T N 0.654 115.212 114.554 0.007 0.000 2.777 81 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 81 T C 2.129 176.912 174.700 0.139 0.000 1.040 81 T CA 0.780 62.954 62.100 0.123 0.000 1.141 81 T CB -0.121 68.814 68.868 0.110 0.000 0.868 81 T HN 0.142 nan 8.240 nan 0.000 0.444 82 M N 1.355 121.012 119.600 0.095 0.000 2.106 82 M HA -0.125 4.355 4.480 -0.000 0.000 0.259 82 M C 1.962 178.299 176.300 0.062 0.000 1.068 82 M CA 1.399 56.751 55.300 0.086 0.000 1.100 82 M CB -0.331 32.338 32.600 0.116 0.000 1.351 82 M HN 0.144 nan 8.290 nan 0.000 0.404 83 N N -0.738 117.981 118.700 0.032 0.000 2.415 83 N HA -0.029 4.711 4.740 -0.000 0.000 0.176 83 N C 1.429 176.987 175.510 0.079 0.000 1.042 83 N CA 0.670 53.730 53.050 0.018 0.000 0.902 83 N CB -0.142 38.308 38.487 -0.061 0.000 0.986 83 N HN 0.223 nan 8.380 nan 0.000 0.447 84 F N 2.989 122.896 119.950 -0.072 0.000 2.075 84 F HA 0.039 4.566 4.527 -0.000 0.000 0.297 84 F C 1.164 176.944 175.800 -0.034 0.000 1.113 84 F CA 0.364 58.332 58.000 -0.053 0.000 1.218 84 F CB -0.488 38.483 39.000 -0.047 0.000 0.984 84 F HN -0.146 nan 8.300 nan 0.000 0.472 85 I N -0.679 119.865 120.570 -0.043 0.000 2.882 85 I HA 0.144 4.314 4.170 -0.000 0.000 0.286 85 I C 1.391 177.440 176.117 -0.112 0.000 1.139 85 I CA -0.803 60.406 61.300 -0.150 0.000 1.379 85 I CB 0.571 38.540 38.000 -0.052 0.000 1.410 85 I HN -0.020 nan 8.210 nan 0.000 0.594 86 R N 2.405 122.831 120.500 -0.125 0.000 2.062 86 R HA 0.140 4.480 4.340 -0.000 0.000 0.229 86 R C -1.478 174.788 176.300 -0.056 0.000 1.128 86 R CA 0.496 56.543 56.100 -0.089 0.000 0.960 86 R CB -2.289 27.955 30.300 -0.093 0.000 0.855 86 R HN 0.640 nan 8.270 nan 0.000 0.432 87 P HA 0.048 nan 4.420 nan 0.000 0.269 87 P C -0.573 176.714 177.300 -0.021 0.000 1.215 87 P CA 0.034 63.115 63.100 -0.033 0.000 0.780 87 P CB 0.485 32.165 31.700 -0.033 0.000 0.898 88 D N 0.669 121.059 120.400 -0.017 0.000 2.389 88 D HA 0.157 4.797 4.640 -0.000 0.000 0.247 88 D C -0.229 176.063 176.300 -0.013 0.000 1.128 88 D CA 0.105 54.094 54.000 -0.018 0.000 0.884 88 D CB 0.738 41.525 40.800 -0.022 0.000 1.194 88 D HN -0.007 nan 8.370 nan 0.000 0.441 89 V N 2.350 122.254 119.914 -0.017 0.000 2.313 89 V HA 0.144 4.264 4.120 -0.000 0.000 0.278 89 V C 0.494 176.555 176.094 -0.055 0.000 1.017 89 V CA -0.617 61.675 62.300 -0.012 0.000 0.823 89 V CB 1.275 33.105 31.823 0.011 0.000 1.010 89 V HN 0.447 nan 8.190 nan 0.000 0.443 90 S N 4.277 119.938 115.700 -0.066 0.000 2.545 90 S HA 0.537 5.007 4.470 -0.000 0.000 0.275 90 S C 0.300 174.806 174.600 -0.156 0.000 1.299 90 S CA -0.312 57.798 58.200 -0.150 0.000 1.048 90 S CB 0.748 63.889 63.200 -0.098 0.000 0.938 90 S HN 0.939 nan 8.310 nan 0.000 0.496 91 T N 2.515 116.929 114.554 -0.233 0.000 2.807 91 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 91 T C -0.759 173.813 174.700 -0.213 0.000 0.993 91 T CA -0.746 61.242 62.100 -0.185 0.000 0.970 91 T CB 0.720 69.502 68.868 -0.143 0.000 0.950 91 T HN 0.342 nan 8.240 nan 0.000 0.441 92 I N 2.519 122.945 120.570 -0.240 0.000 2.439 92 I HA 0.343 4.513 4.170 -0.000 0.000 0.285 92 I C 0.147 176.202 176.117 -0.104 0.000 1.021 92 I CA -0.760 60.410 61.300 -0.218 0.000 1.091 92 I CB 1.439 39.085 38.000 -0.589 0.000 1.242 92 I HN 0.891 nan 8.210 nan 0.000 0.439 93 C N 8.614 127.901 119.300 -0.022 0.000 2.499 93 C HA 0.752 5.212 4.460 -0.000 0.000 0.386 93 C C 0.216 175.240 174.990 0.056 0.000 1.293 93 C CA -0.453 58.575 59.018 0.018 0.000 1.884 93 C CB -1.300 26.444 27.740 0.006 0.000 2.509 93 C HN 0.722 nan 8.230 nan 0.000 0.566 94 I N 4.979 125.602 120.570 0.089 0.000 2.534 94 I HA 0.751 4.921 4.170 -0.000 0.000 0.288 94 I C 0.464 176.633 176.117 0.087 0.000 1.077 94 I CA 0.259 61.625 61.300 0.109 0.000 1.051 94 I CB 1.592 39.695 38.000 0.171 0.000 1.234 94 I HN 0.942 nan 8.210 nan 0.000 0.425 95 G N 5.290 114.136 108.800 0.077 0.000 5.347 95 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.299 95 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.299 95 G C -0.076 174.856 174.900 0.054 0.000 1.492 95 G CA 0.706 45.845 45.100 0.064 0.000 0.991 95 G HN 1.290 nan 8.290 nan 0.000 0.749 96 Q N -0.970 118.858 119.800 0.047 0.000 2.633 96 Q HA 0.704 5.044 4.340 -0.000 0.000 0.289 96 Q C -1.154 174.859 176.000 0.020 0.000 0.940 96 Q CA -0.336 55.487 55.803 0.035 0.000 0.785 96 Q CB 1.658 30.422 28.738 0.044 0.000 1.467 96 Q HN 2.059 nan 8.270 nan 0.000 0.401 97 A N 0.840 123.658 122.820 -0.003 0.000 2.651 97 A HA 0.797 5.117 4.320 -0.000 0.000 0.290 97 A C -1.109 176.440 177.584 -0.058 0.000 1.185 97 A CA 0.003 52.028 52.037 -0.020 0.000 0.746 97 A CB 0.917 19.902 19.000 -0.024 0.000 1.213 97 A HN 0.896 nan 8.150 nan 0.000 0.429 98 A N 1.875 124.653 122.820 -0.070 0.000 2.318 98 A HA 0.925 5.245 4.320 -0.000 0.000 0.324 98 A C 0.934 178.406 177.584 -0.187 0.000 1.170 98 A CA 0.439 52.383 52.037 -0.155 0.000 0.810 98 A CB 0.555 19.470 19.000 -0.142 0.000 1.198 98 A HN 2.790 nan 8.150 nan 0.000 0.484 99 A N 1.728 124.377 122.820 -0.284 0.000 5.218 99 A HA -0.337 3.982 4.320 -0.000 0.000 0.318 99 A C 1.641 179.195 177.584 -0.049 0.000 1.887 99 A CA 2.463 54.350 52.037 -0.250 0.000 0.712 99 A CB -1.789 16.983 19.000 -0.380 0.000 1.343 99 A HN 1.923 nan 8.150 nan 0.000 0.377 100 M N 0.861 120.446 119.600 -0.024 0.000 2.267 100 M HA 0.042 4.522 4.480 -0.000 0.000 0.263 100 M C 1.858 178.214 176.300 0.094 0.000 1.063 100 M CA 2.668 57.982 55.300 0.024 0.000 1.090 100 M CB -1.092 31.496 32.600 -0.020 0.000 1.392 100 M HN 0.998 nan 8.290 nan 0.000 0.422 101 G N -1.174 107.645 108.800 0.032 0.000 2.394 101 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.215 101 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.215 101 G C 1.524 176.438 174.900 0.024 0.000 1.165 101 G CA 0.726 45.844 45.100 0.030 0.000 0.784 101 G HN 0.613 nan 8.290 nan 0.000 0.535 102 A N 0.217 123.037 122.820 -0.000 0.000 1.969 102 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 102 A C 2.092 179.684 177.584 0.014 0.000 1.169 102 A CA 1.326 53.349 52.037 -0.023 0.000 0.635 102 A CB -0.464 18.492 19.000 -0.073 0.000 0.810 102 A HN 0.376 nan 8.150 nan 0.000 0.445 103 F N 0.707 120.603 119.950 -0.090 0.000 2.051 103 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 103 F C 1.934 177.656 175.800 -0.130 0.000 1.122 103 F CA 1.887 59.822 58.000 -0.108 0.000 1.201 103 F CB -0.327 38.614 39.000 -0.098 0.000 0.978 103 F HN 0.138 nan 8.300 nan 0.000 0.472 104 L N -0.214 121.055 121.223 0.078 0.000 2.042 104 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 104 L C 2.470 179.273 176.870 -0.111 0.000 1.076 104 L CA 1.142 55.969 54.840 -0.022 0.000 0.749 104 L CB -0.929 41.190 42.059 0.100 0.000 0.893 104 L HN 0.327 nan 8.230 nan 0.000 0.432 105 L N 0.195 121.370 121.223 -0.081 0.000 2.012 105 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 105 L C 2.786 179.565 176.870 -0.152 0.000 1.073 105 L CA 2.342 57.124 54.840 -0.098 0.000 0.748 105 L CB -0.693 41.324 42.059 -0.070 0.000 0.891 105 L HN 0.373 nan 8.230 nan 0.000 0.431 106 S N -2.196 113.389 115.700 -0.192 0.000 2.447 106 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 106 S C 1.959 176.392 174.600 -0.280 0.000 1.006 106 S CA 0.988 59.057 58.200 -0.218 0.000 0.957 106 S CB -1.550 61.518 63.200 -0.220 0.000 0.773 106 S HN 0.572 nan 8.310 nan 0.000 0.507 107 C N 2.043 121.124 119.300 -0.366 0.000 2.472 107 C HA 0.333 4.793 4.460 -0.000 0.000 0.278 107 C C 1.878 176.791 174.990 -0.127 0.000 1.447 107 C CA -0.615 58.207 59.018 -0.326 0.000 1.773 107 C CB -2.018 25.463 27.740 -0.432 0.000 1.793 107 C HN 0.744 nan 8.230 nan 0.000 0.544 108 G N 0.501 109.218 108.800 -0.138 0.000 2.647 108 G HA2 0.375 4.335 3.960 -0.000 0.000 0.234 108 G HA3 0.375 4.335 3.960 -0.000 0.000 0.234 108 G C 0.261 175.094 174.900 -0.112 0.000 1.252 108 G CA 0.237 45.265 45.100 -0.120 0.000 0.846 108 G HN 0.700 nan 8.290 nan 0.000 0.589 109 A N 1.652 124.412 122.820 -0.101 0.000 2.566 109 A HA 0.288 4.608 4.320 -0.000 0.000 0.245 109 A C 0.851 178.365 177.584 -0.117 0.000 1.056 109 A CA 0.008 51.994 52.037 -0.085 0.000 0.757 109 A CB 0.120 19.075 19.000 -0.074 0.000 0.979 109 A HN 0.528 nan 8.150 nan 0.000 0.508 110 K N 1.610 121.959 120.400 -0.085 0.000 2.511 110 K HA 0.204 4.524 4.320 -0.000 0.000 0.280 110 K C 1.423 177.968 176.600 -0.090 0.000 1.008 110 K CA 1.262 57.498 56.287 -0.086 0.000 1.050 110 K CB -0.061 32.407 32.500 -0.054 0.000 0.889 110 K HN 1.650 nan 8.250 nan 0.000 0.484 111 G N 2.921 111.660 108.800 -0.102 0.000 2.241 111 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 111 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 111 G C 0.396 175.202 174.900 -0.156 0.000 0.998 111 G CA 0.289 45.344 45.100 -0.075 0.000 0.621 111 G HN 0.530 nan 8.290 nan 0.000 0.519 112 K N 0.450 120.658 120.400 -0.320 0.000 2.726 112 K HA 0.306 4.626 4.320 -0.000 0.000 0.209 112 K C 0.385 176.331 176.600 -1.089 0.000 1.082 112 K CA -0.369 55.502 56.287 -0.694 0.000 1.081 112 K CB 0.656 32.946 32.500 -0.350 0.000 0.830 112 K HN 0.233 nan 8.250 nan 0.000 0.470 113 R N 0.936 120.928 120.500 -0.846 0.000 2.229 113 R HA 0.366 4.706 4.340 -0.000 0.000 0.332 113 R C -0.857 175.135 176.300 -0.514 0.000 0.989 113 R CA -0.376 55.369 56.100 -0.591 0.000 0.842 113 R CB 0.533 30.663 30.300 -0.284 0.000 1.119 113 R HN -0.077 nan 8.270 nan 0.000 0.456 114 F N -0.225 119.671 119.950 -0.090 0.000 2.618 114 F HA 0.638 5.165 4.527 -0.000 0.000 0.332 114 F C 0.438 176.185 175.800 -0.088 0.000 1.061 114 F CA -1.219 56.729 58.000 -0.087 0.000 0.974 114 F CB 1.976 40.916 39.000 -0.100 0.000 1.310 114 F HN 0.279 nan 8.300 nan 0.000 0.491 115 S N 0.427 116.222 115.700 0.158 0.000 2.537 115 S HA 0.686 5.156 4.470 -0.000 0.000 0.270 115 S C -1.408 173.209 174.600 0.029 0.000 1.142 115 S CA -0.706 57.529 58.200 0.058 0.000 0.870 115 S CB 0.807 64.022 63.200 0.025 0.000 1.112 115 S HN 0.581 nan 8.310 nan 0.000 0.466 116 L N 4.751 125.988 121.223 0.023 0.000 2.418 116 L HA 0.388 4.729 4.340 -0.000 0.000 0.265 116 L C -0.967 175.874 176.870 -0.049 0.000 1.143 116 L CA -2.022 52.819 54.840 0.001 0.000 0.809 116 L CB 0.684 42.769 42.059 0.044 0.000 1.124 116 L HN 0.606 nan 8.230 nan 0.000 0.456 117 P HA -0.237 nan 4.420 nan 0.000 0.218 117 P C 0.735 177.782 177.300 -0.422 0.000 1.152 117 P CA 1.771 64.684 63.100 -0.312 0.000 0.857 117 P CB 0.032 31.464 31.700 -0.446 0.000 0.787 118 H N -1.433 117.643 119.070 0.010 0.000 2.505 118 H HA 0.325 4.881 4.556 -0.000 0.000 0.286 118 H C 0.635 175.968 175.328 0.009 0.000 1.072 118 H CA -0.197 55.855 56.048 0.007 0.000 1.141 118 H CB 0.107 29.873 29.762 0.006 0.000 1.550 118 H HN 0.122 nan 8.280 nan 0.000 0.547 119 S N 1.647 117.385 115.700 0.064 0.000 2.600 119 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 119 S C 0.892 175.513 174.600 0.034 0.000 1.325 119 S CA -0.564 57.666 58.200 0.051 0.000 1.002 119 S CB 1.082 64.301 63.200 0.031 0.000 0.921 119 S HN 0.576 nan 8.310 nan 0.000 0.554 120 R N 0.102 120.623 120.500 0.034 0.000 2.561 120 R HA 0.703 5.043 4.340 -0.000 0.000 0.297 120 R C -1.751 174.556 176.300 0.011 0.000 0.969 120 R CA -0.656 55.463 56.100 0.032 0.000 0.879 120 R CB 0.487 30.826 30.300 0.065 0.000 1.178 120 R HN 0.344 nan 8.270 nan 0.000 0.445 121 I N 3.521 124.066 120.570 -0.042 0.000 2.525 121 I HA 0.518 4.688 4.170 -0.000 0.000 0.301 121 I C -0.152 175.851 176.117 -0.190 0.000 0.992 121 I CA -0.820 60.416 61.300 -0.108 0.000 1.162 121 I CB 1.948 39.864 38.000 -0.139 0.000 1.332 121 I HN 0.692 nan 8.210 nan 0.000 0.458 122 M N 7.229 126.675 119.600 -0.257 0.000 2.421 122 M HA 0.613 5.093 4.480 -0.000 0.000 0.287 122 M C -1.972 174.109 176.300 -0.366 0.000 1.183 122 M CA -0.547 54.493 55.300 -0.434 0.000 0.916 122 M CB 2.334 34.512 32.600 -0.703 0.000 1.701 122 M HN 0.578 nan 8.290 nan 0.000 0.470 123 I N 1.298 121.683 120.570 -0.310 0.000 2.828 123 I HA 0.782 4.952 4.170 -0.000 0.000 0.302 123 I C -1.170 174.929 176.117 -0.030 0.000 1.101 123 I CA -0.607 60.602 61.300 -0.152 0.000 1.031 123 I CB 2.622 40.607 38.000 -0.025 0.000 1.231 123 I HN 0.912 nan 8.210 nan 0.000 0.427 124 H N 1.714 120.762 119.070 -0.036 0.000 3.003 124 H HA 0.381 4.937 4.556 -0.000 0.000 0.327 124 H C -1.722 173.594 175.328 -0.019 0.000 1.353 124 H CA -1.215 54.818 56.048 -0.026 0.000 1.142 124 H CB 1.329 31.056 29.762 -0.058 0.000 1.864 124 H HN 0.817 nan 8.280 nan 0.000 0.529 125 Q N 0.506 120.335 119.800 0.048 0.000 2.471 125 Q HA 0.409 4.749 4.340 -0.000 0.000 0.223 125 Q C -2.542 173.369 176.000 -0.149 0.000 1.045 125 Q CA -1.710 54.073 55.803 -0.034 0.000 0.956 125 Q CB 0.113 28.820 28.738 -0.052 0.000 1.249 125 Q HN 0.337 nan 8.270 nan 0.000 0.549 126 P HA 0.094 nan 4.420 nan 0.000 0.269 126 P C -1.201 176.011 177.300 -0.147 0.000 1.215 126 P CA 0.048 63.085 63.100 -0.106 0.000 0.780 126 P CB 0.482 32.140 31.700 -0.070 0.000 0.898 127 L N 1.146 122.293 121.223 -0.126 0.000 2.354 127 L HA 0.909 5.249 4.340 -0.000 0.000 0.264 127 L C 0.732 177.565 176.870 -0.062 0.000 1.008 127 L CA -0.091 54.683 54.840 -0.110 0.000 0.819 127 L CB 2.259 44.242 42.059 -0.126 0.000 1.339 127 L HN 0.608 nan 8.230 nan 0.000 0.420 128 G N -0.244 108.527 108.800 -0.049 0.000 2.364 128 G HA2 0.612 4.572 3.960 -0.000 0.000 0.286 128 G HA3 0.612 4.572 3.960 -0.000 0.000 0.286 128 G C -1.523 173.360 174.900 -0.028 0.000 1.241 128 G CA 0.050 45.130 45.100 -0.034 0.000 0.887 128 G HN 0.901 nan 8.290 nan 0.000 0.484 129 G N -1.638 107.149 108.800 -0.022 0.000 2.677 129 G HA2 0.888 4.848 3.960 -0.000 0.000 0.291 129 G HA3 0.888 4.848 3.960 -0.000 0.000 0.291 129 G C -1.211 173.680 174.900 -0.016 0.000 1.435 129 G CA 0.490 45.580 45.100 -0.018 0.000 0.826 129 G HN 1.935 nan 8.290 nan 0.000 0.491 130 A N 0.123 122.935 122.820 -0.014 0.000 2.455 130 A HA 0.867 5.187 4.320 -0.000 0.000 0.300 130 A C -0.776 176.803 177.584 -0.010 0.000 1.040 130 A CA -0.518 51.511 52.037 -0.012 0.000 0.697 130 A CB 2.174 21.166 19.000 -0.013 0.000 1.265 130 A HN 0.824 nan 8.150 nan 0.000 0.407 131 Q N 1.285 121.080 119.800 -0.009 0.000 2.359 131 Q HA 0.622 4.962 4.340 -0.000 0.000 0.274 131 Q C -0.109 175.887 176.000 -0.007 0.000 1.074 131 Q CA 0.133 55.931 55.803 -0.007 0.000 0.810 131 Q CB 2.242 30.976 28.738 -0.007 0.000 1.342 131 Q HN 2.269 nan 8.270 nan 0.000 0.427 132 G N 1.855 110.652 108.800 -0.006 0.000 2.270 132 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.268 132 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.268 132 G C -1.324 173.573 174.900 -0.005 0.000 1.312 132 G CA -0.878 44.218 45.100 -0.005 0.000 1.050 132 G HN 0.581 nan 8.290 nan 0.000 0.474 133 Q N -0.077 119.720 119.800 -0.005 0.000 2.417 133 Q HA 0.493 4.833 4.340 -0.000 0.000 0.241 133 Q C 1.816 177.813 176.000 -0.005 0.000 1.008 133 Q CA 0.141 55.941 55.803 -0.005 0.000 0.901 133 Q CB 1.225 29.961 28.738 -0.004 0.000 1.259 133 Q HN 1.144 nan 8.270 nan 0.000 0.489 134 A N 1.483 124.300 122.820 -0.005 0.000 1.948 134 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 134 A C 2.126 179.707 177.584 -0.005 0.000 1.177 134 A CA 2.271 54.305 52.037 -0.005 0.000 0.636 134 A CB -0.530 18.467 19.000 -0.005 0.000 0.815 134 A HN 0.714 nan 8.150 nan 0.000 0.449 135 S N 0.085 115.782 115.700 -0.005 0.000 2.368 135 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 135 S C 1.568 176.165 174.600 -0.006 0.000 1.030 135 S CA 1.355 59.552 58.200 -0.005 0.000 0.999 135 S CB -0.404 62.793 63.200 -0.004 0.000 0.844 135 S HN 0.672 nan 8.310 nan 0.000 0.459 136 D N 1.333 121.730 120.400 -0.006 0.000 2.144 136 D HA 0.005 4.645 4.640 -0.000 0.000 0.200 136 D C 1.867 178.162 176.300 -0.008 0.000 0.978 136 D CA 0.737 54.733 54.000 -0.007 0.000 0.833 136 D CB -0.314 40.483 40.800 -0.006 0.000 0.961 136 D HN 0.370 nan 8.370 nan 0.000 0.470 137 I N 1.242 121.808 120.570 -0.008 0.000 2.179 137 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 137 I C 2.608 178.720 176.117 -0.009 0.000 1.088 137 I CA 1.107 62.402 61.300 -0.009 0.000 1.357 137 I CB -0.213 37.782 38.000 -0.008 0.000 1.051 137 I HN -0.015 nan 8.210 nan 0.000 0.409 138 E N 1.578 121.773 120.200 -0.008 0.000 2.077 138 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 138 E C 2.335 178.930 176.600 -0.008 0.000 0.989 138 E CA 1.255 57.650 56.400 -0.008 0.000 0.800 138 E CB -0.004 29.692 29.700 -0.007 0.000 0.746 138 E HN 0.457 nan 8.360 nan 0.000 0.452 139 I N 1.098 121.663 120.570 -0.008 0.000 2.099 139 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 139 I C 2.331 178.443 176.117 -0.010 0.000 1.066 139 I CA 0.774 62.069 61.300 -0.008 0.000 1.324 139 I CB -0.283 37.713 38.000 -0.007 0.000 1.037 139 I HN 0.249 nan 8.210 nan 0.000 0.401 140 I N 0.220 120.784 120.570 -0.010 0.000 2.264 140 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 140 I C 2.789 178.897 176.117 -0.014 0.000 1.111 140 I CA 1.516 62.809 61.300 -0.013 0.000 1.382 140 I CB -1.502 36.490 38.000 -0.013 0.000 1.060 140 I HN 0.257 nan 8.210 nan 0.000 0.418 141 S N 1.278 116.970 115.700 -0.014 0.000 2.368 141 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 141 S C 1.815 176.406 174.600 -0.014 0.000 1.030 141 S CA 1.474 59.665 58.200 -0.015 0.000 0.999 141 S CB -0.174 63.018 63.200 -0.013 0.000 0.844 141 S HN 0.431 nan 8.310 nan 0.000 0.459 142 N N 1.224 119.917 118.700 -0.012 0.000 2.166 142 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 142 N C 1.749 177.253 175.510 -0.011 0.000 1.019 142 N CA 1.421 54.464 53.050 -0.010 0.000 0.856 142 N CB -0.640 37.843 38.487 -0.008 0.000 0.993 142 N HN 0.567 nan 8.380 nan 0.000 0.426 143 E N 1.376 121.569 120.200 -0.012 0.000 2.106 143 E HA -0.047 4.303 4.350 -0.000 0.000 0.192 143 E C 1.887 178.477 176.600 -0.018 0.000 0.984 143 E CA 0.598 56.990 56.400 -0.014 0.000 0.806 143 E CB -0.345 29.346 29.700 -0.014 0.000 0.750 143 E HN 0.441 nan 8.360 nan 0.000 0.458 144 I N -0.395 120.162 120.570 -0.021 0.000 2.546 144 I HA -0.131 4.039 4.170 -0.000 0.000 0.255 144 I C 1.707 177.808 176.117 -0.026 0.000 1.163 144 I CA 0.663 61.947 61.300 -0.027 0.000 1.457 144 I CB 0.098 38.079 38.000 -0.031 0.000 1.092 144 I HN 0.158 nan 8.210 nan 0.000 0.434 145 L N 0.458 121.669 121.223 -0.020 0.000 2.217 145 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 145 L C 2.706 179.569 176.870 -0.012 0.000 1.107 145 L CA 0.900 55.731 54.840 -0.016 0.000 0.783 145 L CB -0.564 41.488 42.059 -0.012 0.000 0.919 145 L HN 0.245 nan 8.230 nan 0.000 0.442 146 R N 0.559 121.052 120.500 -0.011 0.000 2.066 146 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 146 R C 2.342 178.637 176.300 -0.009 0.000 1.131 146 R CA 1.267 57.364 56.100 -0.006 0.000 0.955 146 R CB -0.166 30.131 30.300 -0.006 0.000 0.851 146 R HN 0.281 nan 8.270 nan 0.000 0.432 147 L N 0.971 122.181 121.223 -0.020 0.000 2.046 147 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 147 L C 2.734 179.580 176.870 -0.039 0.000 1.077 147 L CA 1.615 56.434 54.840 -0.035 0.000 0.747 147 L CB -0.481 41.549 42.059 -0.048 0.000 0.896 147 L HN 0.285 nan 8.230 nan 0.000 0.432 148 K N 0.318 120.699 120.400 -0.031 0.000 2.009 148 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 148 K C 2.028 178.627 176.600 -0.002 0.000 1.049 148 K CA 1.663 57.937 56.287 -0.023 0.000 0.929 148 K CB -0.386 32.103 32.500 -0.019 0.000 0.714 148 K HN 0.304 nan 8.250 nan 0.000 0.440 149 G N 1.408 110.211 108.800 0.004 0.000 2.432 149 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 149 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 149 G C 1.409 176.328 174.900 0.031 0.000 1.135 149 G CA 0.795 45.905 45.100 0.018 0.000 0.767 149 G HN 0.325 nan 8.290 nan 0.000 0.550 150 L N 0.276 121.513 121.223 0.024 0.000 2.005 150 L HA 0.162 4.502 4.340 -0.000 0.000 0.207 150 L C 2.698 179.613 176.870 0.074 0.000 1.072 150 L CA 2.201 57.069 54.840 0.047 0.000 0.744 150 L CB -0.430 41.648 42.059 0.032 0.000 0.895 150 L HN 0.285 nan 8.230 nan 0.000 0.433 151 M N -0.718 118.890 119.600 0.014 0.000 2.132 151 M HA -0.212 4.268 4.480 -0.000 0.000 0.263 151 M C 1.835 178.221 176.300 0.144 0.000 1.065 151 M CA 1.863 57.166 55.300 0.004 0.000 1.122 151 M CB -0.280 32.204 32.600 -0.195 0.000 1.365 151 M HN 0.336 nan 8.290 nan 0.000 0.411 152 N N 0.094 118.845 118.700 0.085 0.000 2.223 152 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 152 N C 1.789 177.358 175.510 0.098 0.000 1.016 152 N CA 1.610 54.717 53.050 0.095 0.000 0.863 152 N CB -0.320 38.204 38.487 0.062 0.000 0.983 152 N HN 0.377 nan 8.380 nan 0.000 0.429 153 S N -0.178 115.577 115.700 0.092 0.000 2.395 153 S HA 0.117 4.587 4.470 -0.000 0.000 0.225 153 S C 1.801 176.451 174.600 0.083 0.000 1.027 153 S CA 0.402 58.648 58.200 0.077 0.000 0.965 153 S CB -0.112 63.130 63.200 0.070 0.000 0.812 153 S HN 0.231 nan 8.310 nan 0.000 0.482 154 I N 1.033 121.680 120.570 0.128 0.000 2.439 154 I HA -0.078 4.092 4.170 -0.000 0.000 0.251 154 I C 2.078 178.182 176.117 -0.023 0.000 1.139 154 I CA 0.438 61.782 61.300 0.072 0.000 1.438 154 I CB -0.213 37.863 38.000 0.127 0.000 1.085 154 I HN 0.291 nan 8.210 nan 0.000 0.427 155 L N 0.886 122.152 121.223 0.072 0.000 2.056 155 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 155 L C 2.657 179.543 176.870 0.027 0.000 1.078 155 L CA 2.028 56.894 54.840 0.044 0.000 0.749 155 L CB -1.066 41.087 42.059 0.158 0.000 0.901 155 L HN 0.202 nan 8.230 nan 0.000 0.433 156 A N -1.244 121.601 122.820 0.042 0.000 1.858 156 A HA -0.306 4.014 4.320 -0.000 0.000 0.216 156 A C 2.288 179.865 177.584 -0.011 0.000 1.190 156 A CA 1.870 53.917 52.037 0.016 0.000 0.617 156 A CB -0.702 18.312 19.000 0.024 0.000 0.827 156 A HN 0.549 nan 8.150 nan 0.000 0.443 157 Q N -0.424 119.372 119.800 -0.007 0.000 2.135 157 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 157 Q C 1.551 177.526 176.000 -0.040 0.000 0.981 157 Q CA 1.914 57.708 55.803 -0.015 0.000 0.856 157 Q CB -0.160 28.581 28.738 0.005 0.000 0.902 157 Q HN 0.658 nan 8.270 nan 0.000 0.425 158 N N -0.260 118.397 118.700 -0.071 0.000 2.300 158 N HA -0.082 4.658 4.740 -0.000 0.000 0.179 158 N C 1.602 177.068 175.510 -0.072 0.000 1.016 158 N CA 1.482 54.474 53.050 -0.097 0.000 0.876 158 N CB 0.065 38.444 38.487 -0.181 0.000 0.979 158 N HN 0.361 nan 8.380 nan 0.000 0.432 159 S N -2.002 113.665 115.700 -0.055 0.000 2.512 159 S HA 0.367 4.837 4.470 -0.000 0.000 0.216 159 S C 1.449 175.989 174.600 -0.100 0.000 1.006 159 S CA 0.490 58.654 58.200 -0.060 0.000 0.915 159 S CB 0.823 64.010 63.200 -0.023 0.000 0.824 159 S HN 0.347 nan 8.310 nan 0.000 0.497 160 G N 0.887 109.636 108.800 -0.084 0.000 2.213 160 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 160 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 160 G C 0.049 174.886 174.900 -0.105 0.000 0.991 160 G CA -0.022 45.028 45.100 -0.084 0.000 0.629 160 G HN 0.490 nan 8.290 nan 0.000 0.517 161 Q N 1.138 120.851 119.800 -0.144 0.000 2.492 161 Q HA 0.473 4.813 4.340 -0.000 0.000 0.238 161 Q C 1.002 176.964 176.000 -0.064 0.000 1.045 161 Q CA 0.707 56.422 55.803 -0.148 0.000 0.934 161 Q CB 1.029 29.655 28.738 -0.186 0.000 1.276 161 Q HN 0.871 nan 8.270 nan 0.000 0.521 162 S N -0.069 115.605 115.700 -0.044 0.000 2.632 162 S HA 0.234 4.704 4.470 -0.000 0.000 0.271 162 S C 1.175 175.777 174.600 0.002 0.000 1.260 162 S CA -0.836 57.353 58.200 -0.018 0.000 1.010 162 S CB 0.740 63.931 63.200 -0.015 0.000 0.965 162 S HN 0.693 nan 8.310 nan 0.000 0.534 163 L N 0.737 121.966 121.223 0.010 0.000 2.013 163 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 163 L C 2.937 179.822 176.870 0.024 0.000 1.073 163 L CA 2.256 57.110 54.840 0.023 0.000 0.753 163 L CB -0.515 41.556 42.059 0.021 0.000 0.890 163 L HN 1.042 nan 8.230 nan 0.000 0.432 164 E N -0.273 119.936 120.200 0.014 0.000 2.118 164 E HA -0.332 4.018 4.350 -0.000 0.000 0.195 164 E C 2.025 178.633 176.600 0.013 0.000 0.992 164 E CA 1.799 58.205 56.400 0.010 0.000 0.804 164 E CB -0.012 29.690 29.700 0.004 0.000 0.741 164 E HN 0.518 nan 8.360 nan 0.000 0.458 165 Q N 0.369 120.177 119.800 0.015 0.000 2.083 165 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 165 Q C 2.215 178.251 176.000 0.060 0.000 0.969 165 Q CA 1.189 57.006 55.803 0.023 0.000 0.838 165 Q CB -0.186 28.556 28.738 0.007 0.000 0.900 165 Q HN 0.317 nan 8.270 nan 0.000 0.436 166 I N 0.510 121.129 120.570 0.081 0.000 2.163 166 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 166 I C 2.165 178.335 176.117 0.089 0.000 1.085 166 I CA 1.477 62.856 61.300 0.131 0.000 1.347 166 I CB -1.707 36.366 38.000 0.121 0.000 1.044 166 I HN 0.298 nan 8.210 nan 0.000 0.408 167 A N 0.853 123.705 122.820 0.053 0.000 1.908 167 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 167 A C 2.392 179.985 177.584 0.014 0.000 1.181 167 A CA 1.845 53.901 52.037 0.032 0.000 0.627 167 A CB -0.522 18.489 19.000 0.019 0.000 0.818 167 A HN 0.388 nan 8.150 nan 0.000 0.445 168 K N -0.735 119.667 120.400 0.004 0.000 2.025 168 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 168 K C 1.521 178.082 176.600 -0.064 0.000 1.049 168 K CA 1.372 57.643 56.287 -0.027 0.000 0.933 168 K CB -0.261 32.219 32.500 -0.032 0.000 0.714 168 K HN 0.349 nan 8.250 nan 0.000 0.438 169 D N 0.106 120.469 120.400 -0.062 0.000 2.218 169 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 169 D C 1.620 177.867 176.300 -0.089 0.000 0.976 169 D CA 1.405 55.289 54.000 -0.194 0.000 0.853 169 D CB -0.149 40.621 40.800 -0.051 0.000 0.939 169 D HN 0.344 nan 8.370 nan 0.000 0.481 170 T N -2.723 111.853 114.554 0.036 0.000 3.122 170 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 170 T C 1.233 175.960 174.700 0.044 0.000 1.067 170 T CA -0.137 62.015 62.100 0.085 0.000 0.966 170 T CB 0.414 69.350 68.868 0.113 0.000 1.002 170 T HN -0.199 nan 8.240 nan 0.000 0.542 171 D N 2.010 122.411 120.400 0.001 0.000 2.149 171 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 171 D C 0.939 177.236 176.300 -0.005 0.000 0.990 171 D CA 1.131 55.125 54.000 -0.011 0.000 0.839 171 D CB 0.292 41.077 40.800 -0.025 0.000 0.948 171 D HN 0.525 nan 8.370 nan 0.000 0.460 172 R N -0.489 120.019 120.500 0.014 0.000 2.855 172 R HA 0.301 4.641 4.340 -0.000 0.000 0.266 172 R C -1.157 175.198 176.300 0.091 0.000 1.034 172 R CA -0.947 55.177 56.100 0.040 0.000 0.944 172 R CB 0.693 31.014 30.300 0.035 0.000 1.219 172 R HN -0.127 nan 8.270 nan 0.000 0.474 173 D N 1.618 122.088 120.400 0.117 0.000 2.570 173 D HA -0.096 4.544 4.640 -0.000 0.000 0.243 173 D C -0.900 175.450 176.300 0.082 0.000 1.171 173 D CA 1.067 55.099 54.000 0.053 0.000 0.879 173 D CB 0.070 40.914 40.800 0.074 0.000 1.143 173 D HN 0.156 nan 8.370 nan 0.000 0.511 174 F N 4.784 124.598 119.950 -0.227 0.000 2.359 174 F HA 0.292 4.819 4.527 -0.000 0.000 0.369 174 F C -1.380 174.269 175.800 -0.251 0.000 1.084 174 F CA -1.322 56.582 58.000 -0.161 0.000 1.096 174 F CB -0.228 38.686 39.000 -0.143 0.000 1.335 174 F HN 0.163 nan 8.300 nan 0.000 0.457 175 Y N 6.318 126.593 120.300 -0.043 0.000 2.320 175 Y HA 0.610 5.160 4.550 -0.000 0.000 0.324 175 Y C 0.544 176.240 175.900 -0.340 0.000 1.190 175 Y CA -0.492 57.490 58.100 -0.197 0.000 1.215 175 Y CB 1.361 39.780 38.460 -0.070 0.000 1.221 175 Y HN 0.593 nan 8.280 nan 0.000 0.486 176 M N 0.119 119.605 119.600 -0.191 0.000 2.644 176 M HA 0.652 5.132 4.480 -0.000 0.000 0.273 176 M C -1.007 175.229 176.300 -0.106 0.000 1.253 176 M CA -0.992 54.176 55.300 -0.219 0.000 0.852 176 M CB 2.072 34.394 32.600 -0.463 0.000 1.708 176 M HN 0.524 nan 8.290 nan 0.000 0.471 177 S N 1.090 116.749 115.700 -0.067 0.000 2.661 177 S HA 0.673 5.143 4.470 -0.000 0.000 0.265 177 S C 1.108 175.681 174.600 -0.046 0.000 1.225 177 S CA -0.139 58.041 58.200 -0.034 0.000 0.986 177 S CB 1.092 64.284 63.200 -0.013 0.000 1.008 177 S HN 0.978 nan 8.310 nan 0.000 0.565 178 A N 0.763 123.562 122.820 -0.034 0.000 1.902 178 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 178 A C 2.186 179.755 177.584 -0.026 0.000 1.181 178 A CA 1.840 53.856 52.037 -0.034 0.000 0.623 178 A CB -1.003 17.973 19.000 -0.041 0.000 0.818 178 A HN 0.915 nan 8.150 nan 0.000 0.443 179 K N -0.198 120.187 120.400 -0.025 0.000 2.026 179 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 179 K C 1.939 178.542 176.600 0.005 0.000 1.048 179 K CA 1.692 57.974 56.287 -0.009 0.000 0.929 179 K CB -0.219 32.275 32.500 -0.009 0.000 0.713 179 K HN 0.626 nan 8.250 nan 0.000 0.439 180 E N -0.029 120.168 120.200 -0.004 0.000 2.118 180 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 180 E C 1.929 178.537 176.600 0.013 0.000 0.992 180 E CA 1.056 57.461 56.400 0.007 0.000 0.804 180 E CB -0.139 29.543 29.700 -0.030 0.000 0.741 180 E HN 0.428 nan 8.360 nan 0.000 0.458 181 A N 1.708 124.508 122.820 -0.034 0.000 1.972 181 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 181 A C 2.069 179.683 177.584 0.050 0.000 1.169 181 A CA 1.537 53.559 52.037 -0.025 0.000 0.635 181 A CB -0.329 18.633 19.000 -0.064 0.000 0.810 181 A HN 0.086 nan 8.150 nan 0.000 0.446 182 K N 0.405 120.826 120.400 0.036 0.000 2.031 182 K HA -0.188 4.132 4.320 -0.000 0.000 0.205 182 K C 2.058 178.692 176.600 0.057 0.000 1.049 182 K CA 1.525 57.837 56.287 0.041 0.000 0.939 182 K CB -0.274 32.244 32.500 0.030 0.000 0.717 182 K HN 0.700 nan 8.250 nan 0.000 0.438 183 E N -0.711 119.529 120.200 0.067 0.000 2.204 183 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 183 E C 1.809 178.469 176.600 0.101 0.000 0.990 183 E CA 1.056 57.499 56.400 0.071 0.000 0.821 183 E CB -0.445 29.299 29.700 0.074 0.000 0.750 183 E HN 0.475 nan 8.360 nan 0.000 0.477 184 Y N 0.785 121.087 120.300 0.004 0.000 2.395 184 Y HA 0.115 4.665 4.550 0.000 0.000 0.293 184 Y C 1.604 177.508 175.900 0.006 0.000 1.123 184 Y CA 1.597 59.709 58.100 0.019 0.000 1.227 184 Y CB 0.529 38.995 38.460 0.009 0.000 1.012 184 Y HN 0.257 nan 8.280 nan 0.000 0.552 185 G N -0.784 108.072 108.800 0.093 0.000 2.184 185 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.206 185 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.206 185 G C 0.891 175.817 174.900 0.043 0.000 0.995 185 G CA 0.287 45.396 45.100 0.015 0.000 0.651 185 G HN 0.362 nan 8.290 nan 0.000 0.511 186 L N 0.486 121.775 121.223 0.110 0.000 2.156 186 L HA 0.332 4.671 4.340 -0.000 0.000 0.208 186 L C 1.671 178.525 176.870 -0.028 0.000 1.095 186 L CA 1.470 56.333 54.840 0.039 0.000 0.770 186 L CB -0.270 41.811 42.059 0.036 0.000 0.914 186 L HN 0.608 nan 8.230 nan 0.000 0.439 187 I N -5.826 114.735 120.570 -0.015 0.000 3.042 187 I HA 0.341 4.511 4.170 -0.000 0.000 0.310 187 I C -0.108 175.999 176.117 -0.017 0.000 1.117 187 I CA -0.822 60.456 61.300 -0.038 0.000 1.003 187 I CB 1.814 39.804 38.000 -0.017 0.000 1.228 187 I HN -0.206 nan 8.210 nan 0.000 0.443 188 D N 1.515 121.899 120.400 -0.027 0.000 2.240 188 D HA 0.037 4.677 4.640 -0.000 0.000 0.206 188 D C 0.087 176.439 176.300 0.086 0.000 0.963 188 D CA 1.165 55.173 54.000 0.013 0.000 0.863 188 D CB 0.430 41.215 40.800 -0.026 0.000 0.973 188 D HN 0.654 nan 8.370 nan 0.000 0.501 189 K N -0.946 119.551 120.400 0.162 0.000 2.625 189 K HA 0.416 4.736 4.320 -0.000 0.000 0.284 189 K C -1.659 175.026 176.600 0.141 0.000 0.984 189 K CA -0.791 55.584 56.287 0.147 0.000 0.865 189 K CB 1.699 34.291 32.500 0.154 0.000 1.468 189 K HN -0.287 nan 8.250 nan 0.000 0.407 190 V N 2.535 122.476 119.914 0.045 0.000 2.398 190 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 190 V C 0.008 176.069 176.094 -0.055 0.000 1.026 190 V CA -0.814 61.487 62.300 0.002 0.000 0.868 190 V CB 1.204 33.013 31.823 -0.023 0.000 0.982 190 V HN 0.611 nan 8.190 nan 0.000 0.443 191 L N 6.244 127.413 121.223 -0.090 0.000 2.480 191 L HA 0.229 4.569 4.340 -0.000 0.000 0.243 191 L C 1.081 177.898 176.870 -0.089 0.000 1.315 191 L CA -0.268 54.492 54.840 -0.133 0.000 1.231 191 L CB -0.263 41.679 42.059 -0.194 0.000 1.444 191 L HN 0.762 nan 8.230 nan 0.000 0.409 192 Q N 0.000 119.750 119.800 -0.083 0.000 2.315 192 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 192 Q CA 0.000 55.751 55.803 -0.087 0.000 1.022 192 Q CB 0.000 28.679 28.738 -0.099 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481