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 2xux_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.293 177.300 -0.011 0.000 1.155 2 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 2 P CB 0.000 31.673 31.700 -0.044 0.000 0.726 3 L N -0.123 121.091 121.223 -0.015 0.000 3.227 3 L HA 0.230 4.570 4.340 -0.000 0.000 0.287 3 L C -0.641 176.219 176.870 -0.016 0.000 1.161 3 L CA 1.274 56.112 54.840 -0.004 0.000 1.048 3 L CB -0.409 41.661 42.059 0.019 0.000 1.541 3 L HN 0.735 nan 8.230 nan 0.000 0.590 4 D N 1.260 121.633 120.400 -0.045 0.000 5.814 4 D HA -0.197 4.443 4.640 -0.000 0.000 0.063 4 D C -0.844 175.434 176.300 -0.036 0.000 0.891 4 D CA 1.056 55.016 54.000 -0.067 0.000 0.638 4 D CB -0.145 40.612 40.800 -0.071 0.000 1.266 4 D HN 0.021 nan 8.370 nan 0.000 0.676 5 V N 1.412 121.303 119.914 -0.040 0.000 2.808 5 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 5 V C 1.751 177.854 176.094 0.015 0.000 1.099 5 V CA -0.514 61.792 62.300 0.010 0.000 0.920 5 V CB 0.716 32.575 31.823 0.060 0.000 1.014 5 V HN 0.992 nan 8.190 nan 0.000 0.425 6 A N 3.207 126.047 122.820 0.032 0.000 2.028 6 A HA -0.303 4.016 4.320 -0.000 0.000 0.296 6 A C 1.916 179.543 177.584 0.072 0.000 3.464 6 A CA 3.066 55.131 52.037 0.047 0.000 1.008 6 A CB -1.358 17.675 19.000 0.055 0.000 0.658 6 A HN 0.984 nan 8.150 nan 0.000 0.482 7 L N -1.599 119.702 121.223 0.130 0.000 2.040 7 L HA -0.391 3.949 4.340 -0.000 0.000 0.228 7 L C 2.623 179.564 176.870 0.119 0.000 1.092 7 L CA 2.602 57.577 54.840 0.225 0.000 0.805 7 L CB -0.612 41.724 42.059 0.462 0.000 0.905 7 L HN 0.651 nan 8.230 nan 0.000 0.443 8 K N 0.125 120.436 120.400 -0.149 0.000 1.998 8 K HA -0.295 4.025 4.320 -0.000 0.000 0.228 8 K C 2.107 178.769 176.600 0.104 0.000 1.053 8 K CA 2.331 58.387 56.287 -0.385 0.000 0.988 8 K CB -0.433 31.866 32.500 -0.336 0.000 0.735 8 K HN 0.063 nan 8.250 nan 0.000 0.448 9 R N 0.110 120.658 120.500 0.080 0.000 2.073 9 R HA -0.107 4.232 4.340 -0.000 0.000 0.234 9 R C 2.140 178.522 176.300 0.136 0.000 1.134 9 R CA 1.988 58.163 56.100 0.125 0.000 0.952 9 R CB -0.342 29.980 30.300 0.036 0.000 0.850 9 R HN 0.064 nan 8.270 nan 0.000 0.433 10 K N -0.697 119.769 120.400 0.110 0.000 2.160 10 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 10 K C 1.714 178.394 176.600 0.134 0.000 1.047 10 K CA 1.675 58.025 56.287 0.105 0.000 0.930 10 K CB -0.464 32.103 32.500 0.111 0.000 0.720 10 K HN 0.351 nan 8.250 nan 0.000 0.450 11 Y N -0.707 119.625 120.300 0.054 0.000 2.117 11 Y HA -0.197 4.352 4.550 -0.000 0.000 0.277 11 Y C 1.634 177.518 175.900 -0.028 0.000 1.104 11 Y CA 1.507 59.620 58.100 0.021 0.000 1.089 11 Y CB -0.941 37.513 38.460 -0.009 0.000 0.999 11 Y HN 0.041 nan 8.280 nan 0.000 0.480 12 Y N 1.490 121.697 120.300 -0.154 0.000 1.977 12 Y HA -0.308 4.241 4.550 -0.000 0.000 0.264 12 Y C 1.660 177.420 175.900 -0.233 0.000 1.167 12 Y CA 2.329 60.259 58.100 -0.283 0.000 1.102 12 Y CB -0.997 37.411 38.460 -0.086 0.000 0.948 12 Y HN 0.465 nan 8.280 nan 0.000 0.489 13 E N 0.329 120.566 120.200 0.061 0.000 2.232 13 E HA 0.216 4.565 4.350 -0.000 0.000 0.296 13 E C 0.091 176.684 176.600 -0.012 0.000 1.372 13 E CA 0.183 56.588 56.400 0.008 0.000 1.527 13 E CB 0.324 30.033 29.700 0.016 0.000 1.424 13 E HN 0.548 nan 8.360 nan 0.000 0.485 14 E N -0.063 120.108 120.200 -0.049 0.000 2.010 14 E HA -0.101 4.249 4.350 -0.000 0.000 0.270 14 E C 1.193 177.765 176.600 -0.047 0.000 1.063 14 E CA 0.530 56.913 56.400 -0.028 0.000 1.947 14 E CB -0.146 29.557 29.700 0.006 0.000 3.260 14 E HN 0.193 nan 8.360 nan 0.000 1.049 15 V N 2.744 122.613 119.914 -0.076 0.000 2.223 15 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 15 V C 2.324 178.343 176.094 -0.124 0.000 1.045 15 V CA 1.947 64.212 62.300 -0.059 0.000 1.000 15 V CB -0.680 31.148 31.823 0.008 0.000 0.635 15 V HN 0.211 nan 8.190 nan 0.000 0.445 16 R N 0.610 120.907 120.500 -0.339 0.000 2.162 16 R HA -0.189 4.150 4.340 -0.000 0.000 0.245 16 R C 0.438 176.684 176.300 -0.090 0.000 1.129 16 R CA 2.759 58.692 56.100 -0.279 0.000 0.940 16 R CB -2.348 27.712 30.300 -0.400 0.000 0.875 16 R HN 0.504 nan 8.270 nan 0.000 0.437 17 P HA -0.136 nan 4.420 nan 0.000 0.219 17 P C 0.908 178.209 177.300 0.000 0.000 1.146 17 P CA 1.354 64.439 63.100 -0.025 0.000 0.808 17 P CB 0.116 31.799 31.700 -0.028 0.000 0.779 18 E N 0.163 120.363 120.200 -0.000 0.000 2.166 18 E HA 0.012 4.361 4.350 -0.000 0.000 0.192 18 E C 2.192 178.822 176.600 0.051 0.000 0.967 18 E CA 0.455 56.861 56.400 0.011 0.000 0.840 18 E CB -1.130 28.574 29.700 0.006 0.000 0.795 18 E HN 0.113 nan 8.360 nan 0.000 0.470 19 L N 0.587 121.879 121.223 0.114 0.000 2.191 19 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 19 L C 2.250 179.309 176.870 0.316 0.000 1.103 19 L CA 0.712 55.709 54.840 0.263 0.000 0.769 19 L CB -0.385 41.880 42.059 0.345 0.000 0.908 19 L HN 0.246 nan 8.230 nan 0.000 0.438 20 I N -0.650 120.062 120.570 0.236 0.000 2.113 20 I HA -0.338 3.832 4.170 -0.000 0.000 0.238 20 I C 2.825 178.968 176.117 0.044 0.000 1.070 20 I CA 1.233 62.655 61.300 0.203 0.000 1.332 20 I CB -0.518 37.561 38.000 0.131 0.000 1.044 20 I HN 0.296 nan 8.210 nan 0.000 0.402 21 R N 0.941 121.444 120.500 0.005 0.000 2.136 21 R HA -0.252 4.088 4.340 -0.000 0.000 0.242 21 R C 2.581 178.806 176.300 -0.124 0.000 1.131 21 R CA 1.861 57.932 56.100 -0.049 0.000 0.937 21 R CB -0.352 29.917 30.300 -0.051 0.000 0.863 21 R HN 0.238 nan 8.270 nan 0.000 0.435 22 R N -0.281 120.106 120.500 -0.190 0.000 2.171 22 R HA -0.195 4.144 4.340 -0.000 0.000 0.232 22 R C 2.201 178.184 176.300 -0.528 0.000 1.116 22 R CA 2.358 58.187 56.100 -0.450 0.000 0.901 22 R CB -0.791 29.096 30.300 -0.688 0.000 0.850 22 R HN 0.285 nan 8.270 nan 0.000 0.431 23 F N -1.110 118.683 119.950 -0.262 0.000 2.698 23 F HA 0.277 4.804 4.527 -0.000 0.000 0.295 23 F C 1.102 176.645 175.800 -0.428 0.000 1.124 23 F CA 0.557 58.330 58.000 -0.378 0.000 1.426 23 F CB 0.048 38.699 39.000 -0.583 0.000 1.120 23 F HN 0.395 nan 8.300 nan 0.000 0.583 24 G N 0.858 109.517 108.800 -0.236 0.000 2.738 24 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.262 24 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.262 24 G C -0.856 173.953 174.900 -0.152 0.000 1.032 24 G CA -0.747 44.271 45.100 -0.137 0.000 1.278 24 G HN 0.151 nan 8.290 nan 0.000 0.537 25 Y N 0.330 120.687 120.300 0.095 0.000 2.488 25 Y HA 0.615 5.165 4.550 -0.000 0.000 0.325 25 Y C 1.422 177.353 175.900 0.053 0.000 1.204 25 Y CA -0.943 57.202 58.100 0.074 0.000 1.229 25 Y CB 1.241 39.743 38.460 0.071 0.000 1.274 25 Y HN 0.401 nan 8.280 nan 0.000 0.493 26 Q N -0.184 119.764 119.800 0.246 0.000 2.627 26 Q HA 0.090 4.430 4.340 -0.000 0.000 0.201 26 Q C -0.031 176.037 176.000 0.114 0.000 0.912 26 Q CA 0.112 56.002 55.803 0.143 0.000 0.877 26 Q CB -0.217 28.589 28.738 0.113 0.000 1.125 26 Q HN 0.547 nan 8.270 nan 0.000 0.637 27 N N 2.023 120.796 118.700 0.121 0.000 2.492 27 N HA 0.003 4.743 4.740 -0.000 0.000 0.262 27 N C 1.291 176.826 175.510 0.042 0.000 1.202 27 N CA 0.129 53.248 53.050 0.115 0.000 0.926 27 N CB 1.570 40.159 38.487 0.171 0.000 1.078 27 N HN -0.083 nan 8.380 nan 0.000 0.454 28 V N 3.030 122.911 119.914 -0.055 0.000 2.453 28 V HA -0.221 3.898 4.120 -0.000 0.000 0.252 28 V C 1.368 177.241 176.094 -0.368 0.000 1.068 28 V CA 1.565 63.697 62.300 -0.280 0.000 1.070 28 V CB -0.605 30.912 31.823 -0.511 0.000 0.664 28 V HN 0.723 nan 8.190 nan 0.000 0.461 29 W N -0.166 121.131 121.300 -0.006 0.000 2.863 29 W HA 0.151 4.811 4.660 -0.000 0.000 0.258 29 W C 2.263 178.737 176.519 -0.075 0.000 1.298 29 W CA 0.337 57.668 57.345 -0.023 0.000 1.451 29 W CB -0.093 29.367 29.460 0.000 0.000 1.107 29 W HN 0.182 nan 8.180 nan 0.000 0.641 30 E N 0.732 120.991 120.200 0.100 0.000 2.401 30 E HA -0.119 4.231 4.350 -0.000 0.000 0.199 30 E C 0.560 176.935 176.600 -0.375 0.000 1.023 30 E CA 0.266 56.659 56.400 -0.011 0.000 0.859 30 E CB 0.123 29.875 29.700 0.087 0.000 0.780 30 E HN -0.058 nan 8.360 nan 0.000 0.523 31 V N 1.977 121.620 119.914 -0.451 0.000 2.617 31 V HA 0.285 4.405 4.120 -0.000 0.000 0.298 31 V C -2.368 173.519 176.094 -0.345 0.000 1.048 31 V CA -2.336 59.499 62.300 -0.774 0.000 0.964 31 V CB 1.611 33.166 31.823 -0.446 0.000 1.004 31 V HN 0.083 nan 8.190 nan 0.000 0.466 32 P HA 0.466 nan 4.420 nan 0.000 0.279 32 P C -1.648 175.699 177.300 0.078 0.000 1.239 32 P CA -0.559 62.510 63.100 -0.052 0.000 0.789 32 P CB 1.056 32.744 31.700 -0.020 0.000 0.933 33 R N 1.651 122.197 120.500 0.078 0.000 2.584 33 R HA 0.413 4.753 4.340 -0.000 0.000 0.276 33 R C -0.721 175.551 176.300 -0.047 0.000 1.046 33 R CA -0.873 55.257 56.100 0.050 0.000 0.906 33 R CB 0.356 30.724 30.300 0.114 0.000 1.215 33 R HN 0.265 nan 8.270 nan 0.000 0.449 34 L N 0.149 121.266 121.223 -0.176 0.000 2.490 34 L HA 0.263 4.602 4.340 -0.000 0.000 0.274 34 L C 1.306 178.090 176.870 -0.144 0.000 1.201 34 L CA 0.218 54.949 54.840 -0.182 0.000 0.869 34 L CB 0.364 42.233 42.059 -0.318 0.000 1.123 34 L HN 0.874 nan 8.230 nan 0.000 0.484 35 E N 2.346 122.489 120.200 -0.096 0.000 2.340 35 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 35 E C 0.106 176.651 176.600 -0.092 0.000 0.996 35 E CA 0.314 56.680 56.400 -0.057 0.000 0.869 35 E CB 0.494 30.176 29.700 -0.030 0.000 0.835 35 E HN 0.742 nan 8.360 nan 0.000 0.493 36 K N -1.627 118.689 120.400 -0.141 0.000 3.191 36 K HA 0.125 4.445 4.320 -0.000 0.000 0.325 36 K C -2.083 174.425 176.600 -0.153 0.000 1.105 36 K CA -0.644 55.554 56.287 -0.149 0.000 0.843 36 K CB 0.672 33.111 32.500 -0.102 0.000 1.452 36 K HN -0.091 nan 8.250 nan 0.000 0.393 37 V N 1.019 120.829 119.914 -0.173 0.000 2.733 37 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 37 V C -1.196 174.765 176.094 -0.222 0.000 1.084 37 V CA -0.742 61.453 62.300 -0.175 0.000 0.905 37 V CB 2.023 33.742 31.823 -0.172 0.000 1.010 37 V HN 0.555 nan 8.190 nan 0.000 0.424 38 V N 5.939 125.749 119.914 -0.174 0.000 2.588 38 V HA 0.582 4.701 4.120 -0.000 0.000 0.304 38 V C -0.245 175.756 176.094 -0.154 0.000 1.042 38 V CA -0.650 61.546 62.300 -0.174 0.000 0.877 38 V CB 1.932 33.686 31.823 -0.115 0.000 0.996 38 V HN 0.791 nan 8.190 nan 0.000 0.425 39 I N 1.321 121.780 120.570 -0.184 0.000 2.359 39 I HA 0.596 4.765 4.170 -0.000 0.000 0.294 39 I C -0.270 175.803 176.117 -0.073 0.000 0.987 39 I CA -0.213 61.019 61.300 -0.113 0.000 1.225 39 I CB 1.291 39.208 38.000 -0.138 0.000 1.366 39 I HN 0.672 nan 8.210 nan 0.000 0.466 40 N N 4.430 123.108 118.700 -0.037 0.000 2.370 40 N HA 0.329 5.069 4.740 -0.000 0.000 0.303 40 N C -0.269 175.235 175.510 -0.009 0.000 1.103 40 N CA -0.543 52.490 53.050 -0.027 0.000 0.848 40 N CB 2.255 40.726 38.487 -0.027 0.000 1.235 40 N HN 0.755 nan 8.380 nan 0.000 0.496 41 Q N 1.538 121.331 119.800 -0.013 0.000 2.558 41 Q HA 0.249 4.589 4.340 -0.000 0.000 0.186 41 Q C 0.939 176.931 176.000 -0.013 0.000 0.894 41 Q CA 0.646 56.446 55.803 -0.005 0.000 0.830 41 Q CB 0.188 28.924 28.738 -0.003 0.000 1.107 41 Q HN 0.908 nan 8.270 nan 0.000 0.620 42 G N 0.673 109.463 108.800 -0.017 0.000 3.206 42 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.217 42 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.217 42 G C 0.693 175.579 174.900 -0.023 0.000 1.350 42 G CA 0.350 45.438 45.100 -0.020 0.000 0.836 42 G HN 0.183 nan 8.290 nan 0.000 0.548 43 L N -0.641 120.567 121.223 -0.025 0.000 3.640 43 L HA -0.293 4.046 4.340 -0.000 0.000 0.053 43 L C 2.768 179.615 176.870 -0.039 0.000 4.284 43 L CA 4.251 59.073 54.840 -0.029 0.000 0.728 43 L CB -2.035 40.011 42.059 -0.021 0.000 3.467 43 L HN 2.689 nan 8.230 nan 0.000 0.808 44 G N -0.427 108.354 108.800 -0.032 0.000 2.143 44 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 44 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 44 G C 0.273 175.152 174.900 -0.035 0.000 0.981 44 G CA 0.652 45.731 45.100 -0.035 0.000 0.665 44 G HN 0.623 nan 8.290 nan 0.000 0.528 45 E N -0.172 120.009 120.200 -0.030 0.000 2.434 45 E HA 0.587 4.936 4.350 -0.000 0.000 0.243 45 E C 1.043 177.634 176.600 -0.014 0.000 1.250 45 E CA 0.294 56.679 56.400 -0.025 0.000 1.568 45 E CB 0.388 30.073 29.700 -0.026 0.000 1.435 45 E HN 0.866 nan 8.360 nan 0.000 0.432 46 A N 0.522 123.336 122.820 -0.010 0.000 2.589 46 A HA 0.242 4.562 4.320 -0.000 0.000 0.283 46 A C 1.012 178.596 177.584 0.001 0.000 1.187 46 A CA -0.258 51.776 52.037 -0.005 0.000 0.957 46 A CB 0.326 19.322 19.000 -0.006 0.000 1.175 46 A HN -0.015 nan 8.150 nan 0.000 0.532 47 K N 0.853 121.256 120.400 0.005 0.000 3.031 47 K HA 0.256 4.576 4.320 -0.000 0.000 0.165 47 K C 0.570 177.177 176.600 0.012 0.000 1.137 47 K CA 0.278 56.573 56.287 0.013 0.000 1.375 47 K CB -0.293 32.222 32.500 0.024 0.000 1.914 47 K HN 0.493 nan 8.250 nan 0.000 0.490 48 E N 1.034 121.244 120.200 0.017 0.000 2.435 48 E HA -0.085 4.265 4.350 -0.000 0.000 0.256 48 E C -0.230 176.375 176.600 0.010 0.000 1.245 48 E CA 0.346 56.755 56.400 0.014 0.000 0.989 48 E CB 0.121 29.832 29.700 0.019 0.000 0.983 48 E HN 0.417 nan 8.360 nan 0.000 0.480 49 D N -0.644 119.761 120.400 0.009 0.000 3.077 49 D HA -0.250 4.390 4.640 -0.000 0.000 0.217 49 D C -0.997 175.305 176.300 0.004 0.000 1.162 49 D CA 1.294 55.298 54.000 0.006 0.000 0.943 49 D CB -1.137 39.666 40.800 0.006 0.000 1.122 49 D HN 0.835 nan 8.370 nan 0.000 0.413 50 A N -0.655 122.167 122.820 0.004 0.000 2.012 50 A HA -0.110 4.210 4.320 -0.000 0.000 0.504 50 A C -0.191 177.394 177.584 0.001 0.000 0.596 50 A CA 1.011 53.049 52.037 0.002 0.000 0.413 50 A CB -0.214 18.786 19.000 0.001 0.000 2.918 50 A HN 0.255 nan 8.150 nan 0.000 0.406 51 R N 2.888 123.388 120.500 0.000 0.000 2.343 51 R HA 0.590 4.930 4.340 -0.000 0.000 0.320 51 R C 0.701 176.999 176.300 -0.003 0.000 0.956 51 R CA -0.716 55.383 56.100 -0.002 0.000 0.836 51 R CB 0.961 31.259 30.300 -0.002 0.000 1.151 51 R HN 0.671 nan 8.270 nan 0.000 0.450 52 I N 1.837 122.405 120.570 -0.004 0.000 3.313 52 I HA 0.023 4.193 4.170 -0.000 0.000 0.233 52 I C 1.120 177.234 176.117 -0.006 0.000 1.050 52 I CA 0.073 61.370 61.300 -0.004 0.000 1.499 52 I CB -0.514 37.484 38.000 -0.004 0.000 1.373 52 I HN 0.424 nan 8.210 nan 0.000 0.458 53 L N 2.802 124.021 121.223 -0.006 0.000 4.105 53 L HA -0.246 4.093 4.340 -0.000 0.000 0.484 53 L C 0.924 177.790 176.870 -0.007 0.000 1.129 53 L CA 0.879 55.715 54.840 -0.007 0.000 0.657 53 L CB -1.729 40.325 42.059 -0.009 0.000 1.409 53 L HN 0.590 nan 8.230 nan 0.000 0.770 54 E N -0.575 119.621 120.200 -0.006 0.000 2.514 54 E HA -0.013 4.337 4.350 -0.000 0.000 0.215 54 E C 1.797 178.394 176.600 -0.006 0.000 0.946 54 E CA -0.313 56.083 56.400 -0.007 0.000 1.038 54 E CB 0.645 30.341 29.700 -0.006 0.000 1.069 54 E HN 0.345 nan 8.360 nan 0.000 0.503 55 K N 1.558 121.955 120.400 -0.005 0.000 2.044 55 K HA 0.036 4.356 4.320 -0.000 0.000 0.204 55 K C 1.862 178.460 176.600 -0.002 0.000 1.049 55 K CA 1.159 57.444 56.287 -0.003 0.000 0.945 55 K CB -0.048 32.450 32.500 -0.004 0.000 0.724 55 K HN 0.075 nan 8.250 nan 0.000 0.440 56 A N 0.692 123.510 122.820 -0.003 0.000 2.178 56 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 56 A C 2.038 179.623 177.584 0.001 0.000 1.157 56 A CA 1.668 53.705 52.037 -0.000 0.000 0.689 56 A CB -0.388 18.609 19.000 -0.004 0.000 0.787 56 A HN 0.422 nan 8.150 nan 0.000 0.465 57 A N -0.449 122.369 122.820 -0.003 0.000 2.147 57 A HA 0.154 4.474 4.320 -0.000 0.000 0.211 57 A C 2.004 179.583 177.584 -0.009 0.000 1.160 57 A CA 1.152 53.184 52.037 -0.007 0.000 0.781 57 A CB -0.150 18.844 19.000 -0.010 0.000 0.842 57 A HN 0.619 nan 8.150 nan 0.000 0.475 58 Q N 1.177 120.973 119.800 -0.006 0.000 2.089 58 Q HA -0.130 4.210 4.340 -0.000 0.000 0.195 58 Q C 1.592 177.590 176.000 -0.003 0.000 0.963 58 Q CA 1.660 57.460 55.803 -0.006 0.000 0.834 58 Q CB -0.772 27.964 28.738 -0.004 0.000 0.906 58 Q HN 0.642 nan 8.270 nan 0.000 0.452 59 E N 0.657 120.860 120.200 0.005 0.000 2.463 59 E HA -0.147 4.203 4.350 -0.000 0.000 0.201 59 E C 1.235 177.841 176.600 0.010 0.000 1.045 59 E CA 0.591 57.000 56.400 0.014 0.000 0.872 59 E CB -0.173 29.544 29.700 0.028 0.000 0.797 59 E HN 0.362 nan 8.360 nan 0.000 0.538 60 L N 0.509 121.732 121.223 -0.001 0.000 2.610 60 L HA 0.148 4.487 4.340 -0.000 0.000 0.232 60 L C 1.673 178.515 176.870 -0.046 0.000 1.149 60 L CA 1.027 55.855 54.840 -0.020 0.000 0.872 60 L CB -0.614 41.435 42.059 -0.017 0.000 0.992 60 L HN 0.239 nan 8.230 nan 0.000 0.447 61 A N -1.825 120.976 122.820 -0.032 0.000 2.192 61 A HA 0.115 4.434 4.320 -0.000 0.000 0.208 61 A C 1.770 179.338 177.584 -0.026 0.000 1.220 61 A CA -0.021 51.995 52.037 -0.035 0.000 0.900 61 A CB 0.163 19.148 19.000 -0.024 0.000 0.937 61 A HN 0.280 nan 8.150 nan 0.000 0.487 62 L N 0.173 121.386 121.223 -0.016 0.000 2.217 62 L HA -0.035 4.304 4.340 -0.000 0.000 0.211 62 L C 1.651 178.513 176.870 -0.012 0.000 1.107 62 L CA 1.096 55.933 54.840 -0.004 0.000 0.783 62 L CB -0.594 41.472 42.059 0.010 0.000 0.919 62 L HN 0.571 nan 8.230 nan 0.000 0.442 63 I N -4.801 115.741 120.570 -0.046 0.000 3.749 63 I HA 0.137 4.307 4.170 -0.000 0.000 0.314 63 I C 1.294 177.364 176.117 -0.079 0.000 1.267 63 I CA 0.600 61.829 61.300 -0.119 0.000 1.169 63 I CB -0.946 36.872 38.000 -0.304 0.000 1.009 63 I HN 0.065 nan 8.210 nan 0.000 0.444 64 T N -1.122 113.417 114.554 -0.025 0.000 3.220 64 T HA 0.313 4.663 4.350 -0.000 0.000 0.262 64 T C 1.290 175.991 174.700 0.002 0.000 0.843 64 T CA 0.627 62.731 62.100 0.007 0.000 0.838 64 T CB -0.304 68.526 68.868 -0.064 0.000 1.262 64 T HN 0.520 nan 8.240 nan 0.000 0.613 65 G N 1.569 110.366 108.800 -0.006 0.000 2.205 65 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.261 65 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.261 65 G C 0.054 174.948 174.900 -0.010 0.000 0.980 65 G CA 0.935 46.035 45.100 0.001 0.000 0.632 65 G HN 0.661 nan 8.290 nan 0.000 0.533 66 Q N -0.793 118.992 119.800 -0.026 0.000 2.633 66 Q HA 0.718 5.058 4.340 -0.000 0.000 0.208 66 Q C -0.245 175.734 176.000 -0.035 0.000 1.010 66 Q CA -0.856 54.927 55.803 -0.033 0.000 0.982 66 Q CB 0.905 29.612 28.738 -0.051 0.000 1.334 66 Q HN 0.070 nan 8.270 nan 0.000 0.508 67 K N 0.657 121.034 120.400 -0.038 0.000 2.385 67 K HA 0.540 4.860 4.320 -0.000 0.000 0.248 67 K C -2.746 173.829 176.600 -0.042 0.000 0.955 67 K CA -2.003 54.263 56.287 -0.034 0.000 0.816 67 K CB 1.704 34.190 32.500 -0.024 0.000 1.250 67 K HN 0.344 nan 8.250 nan 0.000 0.434 68 P HA 0.367 nan 4.420 nan 0.000 0.288 68 P C -1.673 175.608 177.300 -0.032 0.000 1.267 68 P CA -0.584 62.493 63.100 -0.039 0.000 0.815 68 P CB 1.366 33.046 31.700 -0.034 0.000 0.989 69 A N 3.054 125.854 122.820 -0.034 0.000 2.311 69 A HA 0.465 4.784 4.320 -0.000 0.000 0.306 69 A C -0.265 177.304 177.584 -0.026 0.000 1.189 69 A CA -0.731 51.289 52.037 -0.028 0.000 0.791 69 A CB 0.508 19.491 19.000 -0.029 0.000 1.172 69 A HN 0.356 nan 8.150 nan 0.000 0.481 70 V N 2.746 122.648 119.914 -0.021 0.000 2.720 70 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 70 V C 1.314 177.397 176.094 -0.019 0.000 1.071 70 V CA 1.078 63.367 62.300 -0.018 0.000 1.199 70 V CB 0.676 32.490 31.823 -0.015 0.000 0.900 70 V HN 1.044 nan 8.190 nan 0.000 0.494 71 T N 5.173 119.715 114.554 -0.019 0.000 2.952 71 T HA 0.685 5.035 4.350 -0.000 0.000 0.286 71 T C -0.370 174.321 174.700 -0.014 0.000 1.024 71 T CA -0.881 61.208 62.100 -0.018 0.000 1.029 71 T CB 1.547 70.403 68.868 -0.021 0.000 1.094 71 T HN 0.662 nan 8.240 nan 0.000 0.515 72 R N 0.365 120.858 120.500 -0.013 0.000 2.795 72 R HA 0.715 5.055 4.340 -0.000 0.000 0.275 72 R C -0.207 176.089 176.300 -0.008 0.000 0.981 72 R CA -1.032 55.062 56.100 -0.009 0.000 0.917 72 R CB 2.160 32.456 30.300 -0.008 0.000 1.202 72 R HN 0.927 nan 8.270 nan 0.000 0.469 73 A N 1.317 124.134 122.820 -0.005 0.000 2.327 73 A HA 0.237 4.557 4.320 -0.000 0.000 0.255 73 A C 0.167 177.750 177.584 -0.002 0.000 1.099 73 A CA 0.042 52.078 52.037 -0.003 0.000 0.801 73 A CB 0.454 19.455 19.000 0.002 0.000 1.062 73 A HN 0.866 nan 8.150 nan 0.000 0.496 74 K N -0.131 120.269 120.400 -0.000 0.000 2.509 74 K HA 0.201 4.521 4.320 -0.000 0.000 0.205 74 K C 1.115 177.717 176.600 0.002 0.000 1.336 74 K CA -0.272 56.014 56.287 -0.001 0.000 0.912 74 K CB -0.006 32.492 32.500 -0.003 0.000 1.568 74 K HN 0.441 nan 8.250 nan 0.000 0.475 75 K N 1.352 121.755 120.400 0.004 0.000 2.696 75 K HA 0.259 4.579 4.320 -0.000 0.000 0.169 75 K C -0.120 176.486 176.600 0.009 0.000 1.126 75 K CA 0.353 56.644 56.287 0.006 0.000 1.251 75 K CB 0.022 32.526 32.500 0.007 0.000 1.753 75 K HN -0.036 nan 8.250 nan 0.000 0.480 76 S N 0.477 116.186 115.700 0.014 0.000 2.277 76 S HA 0.244 4.714 4.470 -0.000 0.000 0.230 76 S C -0.455 174.161 174.600 0.026 0.000 0.893 76 S CA -0.522 57.689 58.200 0.018 0.000 1.044 76 S CB 0.427 63.634 63.200 0.012 0.000 1.252 76 S HN 0.294 nan 8.310 nan 0.000 0.393 77 I N 3.493 124.088 120.570 0.042 0.000 2.293 77 I HA 0.026 4.196 4.170 -0.000 0.000 0.280 77 I C 1.832 177.982 176.117 0.055 0.000 1.075 77 I CA -0.067 61.272 61.300 0.064 0.000 1.702 77 I CB -0.137 37.931 38.000 0.114 0.000 1.477 77 I HN 0.765 nan 8.210 nan 0.000 0.733 78 S N 2.119 117.834 115.700 0.025 0.000 2.423 78 S HA -0.259 4.211 4.470 -0.000 0.000 0.238 78 S C 1.540 176.134 174.600 -0.011 0.000 1.028 78 S CA 1.554 59.759 58.200 0.009 0.000 1.000 78 S CB -0.284 62.914 63.200 -0.004 0.000 0.797 78 S HN 0.566 nan 8.310 nan 0.000 0.487 79 N N 0.670 119.358 118.700 -0.021 0.000 2.171 79 N HA 0.160 4.900 4.740 -0.000 0.000 0.184 79 N C -0.371 175.033 175.510 -0.177 0.000 1.021 79 N CA 0.878 53.864 53.050 -0.106 0.000 0.854 79 N CB -0.246 38.183 38.487 -0.097 0.000 0.994 79 N HN 0.443 nan 8.380 nan 0.000 0.426 80 F N 1.838 121.786 119.950 -0.003 0.000 2.451 80 F HA 0.337 4.864 4.527 -0.000 0.000 0.367 80 F C 0.405 176.203 175.800 -0.003 0.000 1.100 80 F CA -0.875 57.123 58.000 -0.003 0.000 1.171 80 F CB 0.123 39.121 39.000 -0.003 0.000 1.405 80 F HN -0.167 nan 8.300 nan 0.000 0.482 81 K N 0.530 121.040 120.400 0.185 0.000 2.373 81 K HA -0.311 4.009 4.320 -0.000 0.000 0.170 81 K C 0.077 176.722 176.600 0.074 0.000 1.479 81 K CA 0.905 57.257 56.287 0.108 0.000 0.737 81 K CB -0.735 31.832 32.500 0.112 0.000 0.601 81 K HN 0.592 nan 8.250 nan 0.000 0.972 82 L N 1.697 122.952 121.223 0.053 0.000 3.174 82 L HA -0.279 4.061 4.340 -0.000 0.000 0.362 82 L C 0.446 177.336 176.870 0.033 0.000 1.188 82 L CA 1.204 56.065 54.840 0.035 0.000 0.810 82 L CB 0.198 42.273 42.059 0.025 0.000 1.129 82 L HN 0.548 nan 8.230 nan 0.000 0.615 83 R N 2.492 123.005 120.500 0.023 0.000 3.515 83 R HA 0.466 4.806 4.340 -0.000 0.000 0.239 83 R C -0.371 175.936 176.300 0.011 0.000 1.336 83 R CA -0.500 55.611 56.100 0.018 0.000 0.959 83 R CB -0.134 30.177 30.300 0.018 0.000 1.524 83 R HN 0.394 nan 8.270 nan 0.000 0.466 84 K N 1.123 121.528 120.400 0.008 0.000 2.884 84 K HA -0.259 4.061 4.320 -0.000 0.000 0.247 84 K C 0.676 177.278 176.600 0.004 0.000 0.951 84 K CA 0.867 57.157 56.287 0.005 0.000 0.706 84 K CB -2.108 30.395 32.500 0.004 0.000 1.240 84 K HN 0.908 nan 8.250 nan 0.000 0.484 85 G N 0.919 109.721 108.800 0.004 0.000 2.547 85 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.271 85 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.271 85 G C 0.316 175.217 174.900 0.002 0.000 1.209 85 G CA 0.224 45.325 45.100 0.002 0.000 0.959 85 G HN 0.817 nan 8.290 nan 0.000 0.563 86 M N 0.346 119.946 119.600 -0.000 0.000 2.350 86 M HA -0.182 4.297 4.480 -0.000 0.000 0.190 86 M C -1.946 174.354 176.300 -0.000 0.000 0.710 86 M CA 1.987 57.286 55.300 -0.001 0.000 0.495 86 M CB -0.943 31.657 32.600 0.000 0.000 1.136 86 M HN 0.831 nan 8.290 nan 0.000 0.901 87 P HA 0.528 nan 4.420 nan 0.000 0.523 87 P C -1.244 176.053 177.300 -0.005 0.000 1.032 87 P CA -0.094 63.005 63.100 -0.002 0.000 2.413 87 P CB 1.129 32.830 31.700 0.001 0.000 1.189 88 I N -0.992 119.575 120.570 -0.006 0.000 2.686 88 I HA 0.788 4.958 4.170 -0.000 0.000 0.295 88 I C -0.043 176.066 176.117 -0.012 0.000 1.114 88 I CA -0.334 60.960 61.300 -0.009 0.000 1.038 88 I CB 1.816 39.810 38.000 -0.010 0.000 1.238 88 I HN 0.682 nan 8.210 nan 0.000 0.420 89 G N 4.268 113.060 108.800 -0.014 0.000 2.355 89 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 89 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 89 G C -2.677 172.213 174.900 -0.018 0.000 1.507 89 G CA -0.547 44.543 45.100 -0.017 0.000 0.823 89 G HN 0.672 nan 8.290 nan 0.000 0.569 90 L N 0.319 121.530 121.223 -0.020 0.000 2.549 90 L HA 0.991 5.330 4.340 -0.000 0.000 0.259 90 L C -0.790 176.062 176.870 -0.029 0.000 0.934 90 L CA -0.708 54.118 54.840 -0.023 0.000 0.865 90 L CB 2.104 44.152 42.059 -0.019 0.000 1.352 90 L HN 1.112 nan 8.230 nan 0.000 0.410 91 R N 3.009 123.487 120.500 -0.037 0.000 2.728 91 R HA 0.825 5.165 4.340 -0.000 0.000 0.274 91 R C -2.214 174.048 176.300 -0.063 0.000 1.032 91 R CA 0.040 56.109 56.100 -0.051 0.000 0.866 91 R CB 1.335 31.605 30.300 -0.050 0.000 1.263 91 R HN 1.049 nan 8.270 nan 0.000 0.475 92 V N -1.053 118.808 119.914 -0.089 0.000 3.007 92 V HA 0.785 4.905 4.120 -0.000 0.000 0.311 92 V C -1.021 174.995 176.094 -0.130 0.000 1.120 92 V CA -0.447 61.791 62.300 -0.103 0.000 0.980 92 V CB 2.314 34.066 31.823 -0.118 0.000 1.033 92 V HN 0.734 nan 8.190 nan 0.000 0.429 93 T N 5.842 120.326 114.554 -0.116 0.000 2.791 93 T HA 0.654 5.004 4.350 -0.000 0.000 0.288 93 T C -0.417 174.205 174.700 -0.130 0.000 0.999 93 T CA -0.248 61.779 62.100 -0.123 0.000 0.952 93 T CB 0.715 69.532 68.868 -0.086 0.000 0.938 93 T HN 0.690 nan 8.240 nan 0.000 0.444 94 L N 3.886 125.003 121.223 -0.176 0.000 2.307 94 L HA 0.667 5.007 4.340 -0.000 0.000 0.284 94 L C 0.374 177.168 176.870 -0.126 0.000 1.023 94 L CA -0.894 53.849 54.840 -0.161 0.000 0.810 94 L CB 1.345 43.251 42.059 -0.256 0.000 1.231 94 L HN 0.367 nan 8.230 nan 0.000 0.423 95 R N 3.458 123.916 120.500 -0.069 0.000 2.514 95 R HA 0.418 4.758 4.340 -0.000 0.000 0.296 95 R C -1.035 175.283 176.300 0.029 0.000 1.012 95 R CA -1.011 55.067 56.100 -0.036 0.000 0.897 95 R CB 2.260 32.552 30.300 -0.013 0.000 1.184 95 R HN 0.727 nan 8.270 nan 0.000 0.440 96 R N 1.790 122.328 120.500 0.063 0.000 2.185 96 R HA -0.325 4.014 4.340 -0.000 0.000 0.233 96 R C -0.969 175.536 176.300 0.341 0.000 1.342 96 R CA 1.201 57.486 56.100 0.309 0.000 1.287 96 R CB -1.007 29.517 30.300 0.374 0.000 3.422 96 R HN 0.954 nan 8.270 nan 0.000 0.285 97 D N 0.463 121.237 120.400 0.622 0.000 4.426 97 D HA -0.290 4.349 4.640 -0.000 0.000 0.191 97 D C 1.093 177.541 176.300 0.247 0.000 0.908 97 D CA 1.952 56.159 54.000 0.346 0.000 2.019 97 D CB -0.947 39.966 40.800 0.187 0.000 1.119 97 D HN 0.723 nan 8.370 nan 0.000 0.419 98 R N 0.519 121.103 120.500 0.140 0.000 2.117 98 R HA -0.079 4.260 4.340 -0.000 0.000 0.243 98 R C 2.300 178.652 176.300 0.086 0.000 1.143 98 R CA 1.796 57.948 56.100 0.086 0.000 0.968 98 R CB -0.935 29.374 30.300 0.015 0.000 0.863 98 R HN 0.544 nan 8.270 nan 0.000 0.444 99 M N -0.402 119.209 119.600 0.018 0.000 2.697 99 M HA -0.224 4.256 4.480 -0.000 0.000 0.276 99 M C 1.882 178.177 176.300 -0.008 0.000 1.078 99 M CA 2.042 57.272 55.300 -0.116 0.000 1.079 99 M CB -0.461 31.922 32.600 -0.361 0.000 1.207 99 M HN 0.051 nan 8.290 nan 0.000 0.506 100 W N 0.727 122.075 121.300 0.080 0.000 2.290 100 W HA -0.276 4.384 4.660 -0.000 0.000 0.328 100 W C 2.134 178.707 176.519 0.091 0.000 1.272 100 W CA 1.627 59.018 57.345 0.076 0.000 1.262 100 W CB -1.101 28.393 29.460 0.057 0.000 1.151 100 W HN 0.335 nan 8.180 nan 0.000 0.473 101 I N -1.097 119.680 120.570 0.345 0.000 2.113 101 I HA -0.412 3.758 4.170 -0.000 0.000 0.242 101 I C 2.323 178.546 176.117 0.177 0.000 1.057 101 I CA 1.900 63.327 61.300 0.212 0.000 1.314 101 I CB -0.879 37.220 38.000 0.166 0.000 1.022 101 I HN -0.051 nan 8.210 nan 0.000 0.408 102 F N 1.589 121.552 119.950 0.021 0.000 2.024 102 F HA -0.304 4.222 4.527 -0.000 0.000 0.301 102 F C 2.305 178.101 175.800 -0.006 0.000 1.256 102 F CA 2.022 60.003 58.000 -0.032 0.000 1.205 102 F CB -0.846 38.109 39.000 -0.075 0.000 0.943 102 F HN -0.126 nan 8.300 nan 0.000 0.529 103 L N -0.004 121.238 121.223 0.032 0.000 2.151 103 L HA -0.327 4.012 4.340 -0.000 0.000 0.219 103 L C 2.330 179.122 176.870 -0.130 0.000 1.083 103 L CA 1.802 56.580 54.840 -0.103 0.000 0.782 103 L CB -1.202 40.888 42.059 0.051 0.000 0.891 103 L HN 0.374 nan 8.230 nan 0.000 0.439 104 E N 1.026 121.217 120.200 -0.015 0.000 2.065 104 E HA -0.246 4.103 4.350 -0.000 0.000 0.201 104 E C 2.038 178.604 176.600 -0.056 0.000 1.016 104 E CA 2.012 58.419 56.400 0.012 0.000 0.818 104 E CB -0.011 29.733 29.700 0.074 0.000 0.749 104 E HN 0.517 nan 8.360 nan 0.000 0.453 105 K N -0.369 119.971 120.400 -0.099 0.000 2.021 105 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 105 K C 2.224 178.730 176.600 -0.158 0.000 1.047 105 K CA 0.958 57.182 56.287 -0.105 0.000 0.943 105 K CB -0.436 32.020 32.500 -0.074 0.000 0.725 105 K HN 0.072 nan 8.250 nan 0.000 0.439 106 L N 1.655 122.691 121.223 -0.311 0.000 2.270 106 L HA -0.173 4.167 4.340 -0.000 0.000 0.217 106 L C 1.706 178.438 176.870 -0.231 0.000 1.107 106 L CA 1.506 56.171 54.840 -0.292 0.000 0.772 106 L CB -0.142 41.642 42.059 -0.459 0.000 0.902 106 L HN 0.188 nan 8.230 nan 0.000 0.439 107 L N -1.954 119.130 121.223 -0.232 0.000 2.286 107 L HA 0.073 4.413 4.340 -0.000 0.000 0.203 107 L C 0.894 177.674 176.870 -0.149 0.000 1.068 107 L CA 0.438 55.126 54.840 -0.253 0.000 0.811 107 L CB -0.156 41.683 42.059 -0.366 0.000 0.989 107 L HN 0.188 nan 8.230 nan 0.000 0.467 108 N N -1.333 117.303 118.700 -0.107 0.000 2.320 108 N HA 0.194 4.934 4.740 -0.000 0.000 0.237 108 N C 0.168 175.651 175.510 -0.045 0.000 1.129 108 N CA 0.085 53.097 53.050 -0.063 0.000 0.854 108 N CB 1.417 39.879 38.487 -0.042 0.000 1.083 108 N HN -0.015 nan 8.380 nan 0.000 0.504 109 V N -1.409 118.473 119.914 -0.053 0.000 5.494 109 V HA 0.182 4.301 4.120 -0.000 0.000 0.112 109 V C 1.607 177.668 176.094 -0.055 0.000 1.167 109 V CA 0.506 62.786 62.300 -0.035 0.000 0.941 109 V CB -0.962 30.853 31.823 -0.013 0.000 1.211 109 V HN 0.138 nan 8.190 nan 0.000 0.673 110 A N 0.886 123.670 122.820 -0.060 0.000 2.371 110 A HA -0.321 3.999 4.320 -0.000 0.000 0.222 110 A C 1.911 179.391 177.584 -0.174 0.000 1.456 110 A CA 3.021 54.979 52.037 -0.131 0.000 0.945 110 A CB -1.313 17.638 19.000 -0.081 0.000 0.769 110 A HN 0.539 nan 8.150 nan 0.000 0.531 111 L N -0.272 120.845 121.223 -0.176 0.000 2.054 111 L HA -0.233 4.106 4.340 -0.000 0.000 0.220 111 L C -0.516 176.303 176.870 -0.085 0.000 1.081 111 L CA 2.318 57.029 54.840 -0.215 0.000 0.780 111 L CB -1.570 40.407 42.059 -0.137 0.000 0.893 111 L HN 0.345 nan 8.230 nan 0.000 0.438 112 P HA -0.078 nan 4.420 nan 0.000 0.231 112 P C -0.054 177.255 177.300 0.014 0.000 1.158 112 P CA 1.199 64.330 63.100 0.052 0.000 0.763 112 P CB 0.166 31.877 31.700 0.018 0.000 0.805 113 R N -0.502 119.985 120.500 -0.022 0.000 2.795 113 R HA 0.570 4.909 4.340 -0.000 0.000 0.275 113 R C -0.599 175.677 176.300 -0.041 0.000 0.981 113 R CA -0.862 55.241 56.100 0.004 0.000 0.917 113 R CB 2.099 32.412 30.300 0.022 0.000 1.202 113 R HN -0.094 nan 8.270 nan 0.000 0.469 114 I N 3.076 123.628 120.570 -0.029 0.000 2.698 114 I HA 0.233 4.403 4.170 -0.000 0.000 0.276 114 I C 0.604 176.718 176.117 -0.006 0.000 1.166 114 I CA -0.290 60.965 61.300 -0.074 0.000 1.101 114 I CB 0.802 38.677 38.000 -0.208 0.000 1.305 114 I HN 0.724 nan 8.210 nan 0.000 0.526 115 R N 1.316 121.820 120.500 0.006 0.000 1.706 115 R HA -0.247 4.093 4.340 -0.000 0.000 0.091 115 R C 0.339 176.671 176.300 0.053 0.000 0.932 115 R CA 2.353 58.468 56.100 0.025 0.000 1.944 115 R CB -0.888 29.424 30.300 0.021 0.000 0.506 115 R HN 0.589 nan 8.270 nan 0.000 0.707 116 D N -2.892 117.566 120.400 0.096 0.000 2.295 116 D HA 0.170 4.810 4.640 -0.000 0.000 0.088 116 D C -0.671 175.772 176.300 0.238 0.000 1.406 116 D CA 0.506 54.578 54.000 0.121 0.000 1.347 116 D CB 0.204 41.064 40.800 0.101 0.000 2.470 116 D HN 0.006 nan 8.370 nan 0.000 0.195 117 F N 1.104 121.063 119.950 0.014 0.000 2.155 117 F HA -0.160 4.367 4.527 -0.000 0.000 0.516 117 F C -0.049 175.767 175.800 0.026 0.000 1.283 117 F CA 0.178 58.191 58.000 0.022 0.000 1.655 117 F CB -0.295 38.712 39.000 0.011 0.000 2.647 117 F HN 0.120 nan 8.300 nan 0.000 0.724 118 R N 3.127 123.400 120.500 -0.379 0.000 2.164 118 R HA 0.660 5.000 4.340 -0.000 0.000 0.198 118 R C 0.890 176.805 176.300 -0.642 0.000 1.028 118 R CA 0.739 56.594 56.100 -0.408 0.000 1.083 118 R CB 0.317 30.537 30.300 -0.135 0.000 1.026 118 R HN 1.041 nan 8.270 nan 0.000 0.514 119 G N -0.505 108.016 108.800 -0.466 0.000 2.691 119 G HA2 0.361 4.321 3.960 -0.000 0.000 0.298 119 G HA3 0.361 4.321 3.960 -0.000 0.000 0.298 119 G C -1.189 174.005 174.900 0.491 0.000 1.471 119 G CA -0.912 44.122 45.100 -0.109 0.000 0.912 119 G HN -0.004 nan 8.290 nan 0.000 0.553 120 L N 1.401 123.090 121.223 0.777 0.000 2.492 120 L HA 0.104 4.444 4.340 -0.000 0.000 0.280 120 L C 1.372 178.557 176.870 0.525 0.000 1.240 120 L CA -0.642 54.616 54.840 0.697 0.000 0.831 120 L CB 0.354 42.846 42.059 0.721 0.000 1.100 120 L HN 0.583 nan 8.230 nan 0.000 0.505 121 N N 3.009 121.950 118.700 0.401 0.000 2.292 121 N HA -0.058 4.682 4.740 -0.000 0.000 0.258 121 N C -1.680 173.896 175.510 0.111 0.000 1.261 121 N CA -0.723 52.469 53.050 0.237 0.000 0.845 121 N CB 1.102 39.694 38.487 0.175 0.000 1.064 121 N HN 0.382 nan 8.380 nan 0.000 0.471 122 P HA -0.033 nan 4.420 nan 0.000 0.222 122 P C -0.181 177.029 177.300 -0.151 0.000 1.157 122 P CA 1.078 64.003 63.100 -0.290 0.000 0.816 122 P CB 0.128 31.750 31.700 -0.130 0.000 0.813 123 N N -0.598 118.095 118.700 -0.013 0.000 2.389 123 N HA 0.048 4.788 4.740 -0.000 0.000 0.260 123 N C 0.232 175.811 175.510 0.115 0.000 1.191 123 N CA -0.324 52.753 53.050 0.045 0.000 0.885 123 N CB -0.525 37.961 38.487 -0.001 0.000 1.162 123 N HN -0.085 nan 8.380 nan 0.000 0.512 124 S N -0.764 115.019 115.700 0.138 0.000 2.667 124 S HA 0.301 4.770 4.470 -0.000 0.000 0.251 124 S C -0.544 173.955 174.600 -0.169 0.000 1.075 124 S CA -0.773 57.376 58.200 -0.085 0.000 1.130 124 S CB -0.925 62.107 63.200 -0.280 0.000 0.795 124 S HN 0.158 nan 8.310 nan 0.000 0.462 125 F N 2.062 121.934 119.950 -0.129 0.000 2.420 125 F HA 0.398 4.925 4.527 -0.000 0.000 0.342 125 F C 1.292 177.050 175.800 -0.069 0.000 1.113 125 F CA -1.314 56.639 58.000 -0.078 0.000 1.059 125 F CB 0.979 39.974 39.000 -0.009 0.000 1.128 125 F HN 0.031 nan 8.300 nan 0.000 0.475 126 D N 2.524 122.950 120.400 0.044 0.000 2.653 126 D HA -0.235 4.405 4.640 -0.000 0.000 0.199 126 D C 1.885 178.215 176.300 0.050 0.000 1.042 126 D CA 2.696 56.709 54.000 0.022 0.000 0.876 126 D CB -0.208 40.601 40.800 0.014 0.000 1.010 126 D HN 0.851 nan 8.370 nan 0.000 0.473 127 G N -2.044 106.806 108.800 0.084 0.000 3.658 127 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.220 127 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.220 127 G C -0.051 174.882 174.900 0.055 0.000 0.917 127 G CA -0.013 45.121 45.100 0.056 0.000 0.865 127 G HN 0.341 nan 8.290 nan 0.000 0.652 128 R N 0.337 120.883 120.500 0.076 0.000 2.640 128 R HA 0.492 4.832 4.340 -0.000 0.000 0.240 128 R C 0.595 176.949 176.300 0.090 0.000 1.519 128 R CA -0.414 55.724 56.100 0.062 0.000 1.570 128 R CB 0.581 30.901 30.300 0.034 0.000 1.446 128 R HN 1.297 nan 8.270 nan 0.000 0.738 129 G N 2.140 111.038 108.800 0.163 0.000 2.296 129 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.263 129 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.263 129 G C -0.715 174.291 174.900 0.178 0.000 0.887 129 G CA -0.021 45.217 45.100 0.230 0.000 1.318 129 G HN 0.575 nan 8.290 nan 0.000 0.403 130 N N -0.668 118.136 118.700 0.173 0.000 2.846 130 N HA 0.286 5.026 4.740 -0.000 0.000 0.248 130 N C -1.495 173.860 175.510 -0.258 0.000 1.097 130 N CA -0.603 52.436 53.050 -0.017 0.000 1.013 130 N CB 1.547 40.020 38.487 -0.024 0.000 1.686 130 N HN 0.334 nan 8.380 nan 0.000 0.520 131 Y N 1.292 121.322 120.300 -0.448 0.000 2.487 131 Y HA 0.540 5.090 4.550 -0.000 0.000 0.337 131 Y C -0.629 175.099 175.900 -0.287 0.000 1.076 131 Y CA -0.432 57.295 58.100 -0.622 0.000 1.115 131 Y CB 1.295 39.378 38.460 -0.629 0.000 1.235 131 Y HN 0.387 nan 8.280 nan 0.000 0.468 132 N N 4.729 122.920 118.700 -0.849 0.000 2.621 132 N HA 0.271 5.011 4.740 -0.000 0.000 0.271 132 N C -2.033 173.251 175.510 -0.377 0.000 1.181 132 N CA -0.319 52.486 53.050 -0.409 0.000 0.805 132 N CB 1.084 39.388 38.487 -0.304 0.000 1.351 132 N HN 0.620 nan 8.380 nan 0.000 0.539 133 L N -0.325 120.888 121.223 -0.017 0.000 2.271 133 L HA 1.068 5.408 4.340 -0.000 0.000 0.265 133 L C 0.697 177.610 176.870 0.071 0.000 1.013 133 L CA -0.895 53.995 54.840 0.084 0.000 0.820 133 L CB 0.864 43.161 42.059 0.397 0.000 1.352 133 L HN 0.263 nan 8.230 nan 0.000 0.443 134 G N -0.287 108.548 108.800 0.059 0.000 3.176 134 G HA2 0.826 4.785 3.960 -0.000 0.000 0.272 134 G HA3 0.826 4.785 3.960 -0.000 0.000 0.272 134 G C -1.772 173.148 174.900 0.033 0.000 1.349 134 G CA -0.454 44.671 45.100 0.042 0.000 0.953 134 G HN 1.101 nan 8.290 nan 0.000 0.559 135 L N -3.251 117.980 121.223 0.014 0.000 2.902 135 L HA 0.514 4.853 4.340 -0.000 0.000 0.261 135 L C 0.475 177.333 176.870 -0.021 0.000 0.928 135 L CA -0.915 53.914 54.840 -0.019 0.000 1.024 135 L CB 0.978 43.012 42.059 -0.042 0.000 1.629 135 L HN 0.605 nan 8.230 nan 0.000 0.478 136 R N 0.158 120.638 120.500 -0.033 0.000 2.148 136 R HA 0.137 4.476 4.340 -0.000 0.000 0.227 136 R C -0.243 176.036 176.300 -0.035 0.000 1.103 136 R CA 1.206 57.288 56.100 -0.029 0.000 0.983 136 R CB 0.228 30.512 30.300 -0.027 0.000 0.874 136 R HN 0.727 nan 8.270 nan 0.000 0.451 137 E N 0.652 120.816 120.200 -0.059 0.000 2.199 137 E HA 0.025 4.375 4.350 -0.000 0.000 0.269 137 E C -0.158 176.389 176.600 -0.089 0.000 0.899 137 E CA -0.344 56.016 56.400 -0.067 0.000 0.772 137 E CB 1.765 31.419 29.700 -0.076 0.000 1.155 137 E HN 0.146 nan 8.360 nan 0.000 0.408 138 Q N 2.699 122.476 119.800 -0.038 0.000 2.466 138 Q HA -0.057 4.283 4.340 -0.000 0.000 0.210 138 Q C 0.691 176.680 176.000 -0.018 0.000 0.961 138 Q CA 0.633 56.448 55.803 0.019 0.000 0.953 138 Q CB -0.242 28.548 28.738 0.087 0.000 1.011 138 Q HN 0.439 nan 8.270 nan 0.000 0.516 139 L N -2.153 119.008 121.223 -0.104 0.000 2.818 139 L HA 0.323 4.663 4.340 -0.000 0.000 0.243 139 L C 0.753 177.532 176.870 -0.151 0.000 1.185 139 L CA -0.144 54.650 54.840 -0.077 0.000 0.988 139 L CB -0.240 41.801 42.059 -0.030 0.000 1.292 139 L HN 0.035 nan 8.230 nan 0.000 0.519 140 I N -2.811 117.533 120.570 -0.376 0.000 3.646 140 I HA 0.270 4.440 4.170 -0.000 0.000 0.301 140 I C 0.143 176.030 176.117 -0.383 0.000 1.276 140 I CA -0.084 60.980 61.300 -0.393 0.000 1.254 140 I CB -1.470 36.252 38.000 -0.463 0.000 1.020 140 I HN -0.094 nan 8.210 nan 0.000 0.473 141 F N 2.805 122.740 119.950 -0.024 0.000 2.399 141 F HA 0.483 5.010 4.527 -0.000 0.000 0.328 141 F C -1.227 174.564 175.800 -0.016 0.000 1.084 141 F CA -2.657 55.323 58.000 -0.035 0.000 1.053 141 F CB 0.483 39.472 39.000 -0.018 0.000 1.209 141 F HN -0.167 nan 8.300 nan 0.000 0.502 142 P HA -0.042 nan 4.420 nan 0.000 0.242 142 P C 0.332 177.683 177.300 0.085 0.000 1.197 142 P CA 0.988 64.144 63.100 0.093 0.000 0.765 142 P CB 0.436 32.175 31.700 0.064 0.000 0.936 143 E N 0.247 120.514 120.200 0.112 0.000 2.132 143 E HA 0.075 4.424 4.350 -0.000 0.000 0.193 143 E C 1.293 177.943 176.600 0.084 0.000 0.951 143 E CA -0.232 56.216 56.400 0.080 0.000 0.843 143 E CB -0.420 29.322 29.700 0.070 0.000 0.807 143 E HN 0.299 nan 8.360 nan 0.000 0.467 144 I N 3.136 123.777 120.570 0.120 0.000 2.598 144 I HA -0.029 4.140 4.170 -0.000 0.000 0.284 144 I C 0.520 176.685 176.117 0.081 0.000 1.140 144 I CA 0.195 61.555 61.300 0.100 0.000 1.420 144 I CB 0.692 38.774 38.000 0.137 0.000 1.387 144 I HN 0.001 nan 8.210 nan 0.000 0.553 145 T N 4.742 119.336 114.554 0.066 0.000 2.912 145 T HA 0.145 4.495 4.350 -0.000 0.000 0.280 145 T C 0.814 175.570 174.700 0.094 0.000 0.989 145 T CA -0.065 62.083 62.100 0.081 0.000 0.995 145 T CB 1.012 69.923 68.868 0.071 0.000 1.077 145 T HN 0.622 nan 8.240 nan 0.000 0.531 146 Y N 1.459 121.764 120.300 0.008 0.000 2.114 146 Y HA -0.061 4.489 4.550 -0.000 0.000 0.284 146 Y C 2.136 178.039 175.900 0.005 0.000 1.143 146 Y CA 2.659 60.761 58.100 0.003 0.000 1.135 146 Y CB -0.470 37.990 38.460 -0.001 0.000 0.980 146 Y HN 0.887 nan 8.280 nan 0.000 0.499 147 D N -1.330 119.087 120.400 0.028 0.000 2.317 147 D HA -0.134 4.505 4.640 -0.000 0.000 0.211 147 D C 1.917 178.184 176.300 -0.056 0.000 0.966 147 D CA 0.811 54.790 54.000 -0.035 0.000 0.876 147 D CB -0.451 40.385 40.800 0.059 0.000 0.927 147 D HN 0.284 nan 8.370 nan 0.000 0.519 148 M N 0.666 120.246 119.600 -0.033 0.000 2.319 148 M HA 0.017 4.496 4.480 -0.000 0.000 0.265 148 M C 0.646 176.921 176.300 -0.041 0.000 1.068 148 M CA 0.412 55.698 55.300 -0.023 0.000 1.118 148 M CB 0.273 32.875 32.600 0.003 0.000 1.395 148 M HN 0.048 nan 8.290 nan 0.000 0.435 149 V N 3.362 123.230 119.914 -0.076 0.000 2.381 149 V HA -0.040 4.080 4.120 -0.000 0.000 0.257 149 V C 1.012 177.045 176.094 -0.101 0.000 1.057 149 V CA -0.256 61.994 62.300 -0.083 0.000 1.013 149 V CB -0.265 31.497 31.823 -0.102 0.000 1.069 149 V HN 0.437 nan 8.190 nan 0.000 0.484 150 D N 6.173 126.536 120.400 -0.062 0.000 2.126 150 D HA -0.096 4.544 4.640 -0.000 0.000 0.190 150 D C 0.651 176.911 176.300 -0.067 0.000 1.001 150 D CA 1.642 55.608 54.000 -0.056 0.000 0.841 150 D CB 0.236 41.016 40.800 -0.034 0.000 0.949 150 D HN 0.787 nan 8.370 nan 0.000 0.446 151 A N 0.048 122.832 122.820 -0.060 0.000 2.572 151 A HA 0.520 4.839 4.320 -0.000 0.000 0.295 151 A C -0.400 177.151 177.584 -0.055 0.000 1.072 151 A CA -0.997 51.004 52.037 -0.060 0.000 0.691 151 A CB 1.350 20.325 19.000 -0.041 0.000 1.291 151 A HN 0.335 nan 8.150 nan 0.000 0.404 152 L N 0.501 121.691 121.223 -0.056 0.000 2.410 152 L HA 0.703 5.043 4.340 -0.000 0.000 0.273 152 L C 0.119 176.972 176.870 -0.028 0.000 1.152 152 L CA -0.401 54.413 54.840 -0.044 0.000 0.855 152 L CB 0.190 42.221 42.059 -0.045 0.000 1.129 152 L HN 0.864 nan 8.230 nan 0.000 0.463 153 R N 2.719 123.210 120.500 -0.015 0.000 2.807 153 R HA 0.810 5.150 4.340 -0.000 0.000 0.276 153 R C -0.194 176.109 176.300 0.005 0.000 0.979 153 R CA -0.509 55.587 56.100 -0.008 0.000 0.928 153 R CB 1.531 31.830 30.300 -0.002 0.000 1.191 153 R HN 0.742 nan 8.270 nan 0.000 0.471 154 G N 1.522 110.323 108.800 0.002 0.000 2.525 154 G HA2 0.630 4.590 3.960 -0.000 0.000 0.287 154 G HA3 0.630 4.590 3.960 -0.000 0.000 0.287 154 G C -0.279 174.639 174.900 0.031 0.000 1.350 154 G CA -0.762 44.344 45.100 0.009 0.000 1.039 154 G HN 0.831 nan 8.290 nan 0.000 0.513 155 M N -1.096 118.528 119.600 0.040 0.000 2.525 155 M HA 0.255 4.734 4.480 -0.000 0.000 0.286 155 M C -2.501 173.834 176.300 0.058 0.000 1.019 155 M CA -0.840 54.492 55.300 0.054 0.000 0.865 155 M CB 1.979 34.634 32.600 0.092 0.000 1.851 155 M HN 0.275 nan 8.290 nan 0.000 0.544 156 D N 5.141 125.562 120.400 0.036 0.000 2.456 156 D HA 0.487 5.127 4.640 -0.000 0.000 0.219 156 D C 0.378 176.704 176.300 0.043 0.000 1.126 156 D CA -0.056 53.962 54.000 0.030 0.000 0.890 156 D CB 0.782 41.582 40.800 -0.001 0.000 1.025 156 D HN 0.617 nan 8.370 nan 0.000 0.511 157 I N 0.893 121.519 120.570 0.094 0.000 3.292 157 I HA 0.162 4.332 4.170 -0.000 0.000 0.279 157 I C 0.698 176.852 176.117 0.061 0.000 1.268 157 I CA 0.193 61.560 61.300 0.112 0.000 1.342 157 I CB 0.440 38.576 38.000 0.226 0.000 1.366 157 I HN 0.324 nan 8.210 nan 0.000 0.615 158 A N 3.904 126.746 122.820 0.037 0.000 2.485 158 A HA 0.533 4.852 4.320 -0.000 0.000 0.285 158 A C -1.148 176.434 177.584 -0.003 0.000 1.045 158 A CA -0.437 51.600 52.037 0.000 0.000 0.792 158 A CB 1.387 20.364 19.000 -0.039 0.000 1.307 158 A HN 0.498 nan 8.150 nan 0.000 0.406 159 V N 3.532 123.457 119.914 0.018 0.000 2.409 159 V HA 0.769 4.889 4.120 -0.000 0.000 0.291 159 V C -1.053 175.017 176.094 -0.041 0.000 1.020 159 V CA -0.390 61.905 62.300 -0.007 0.000 0.848 159 V CB 1.404 33.246 31.823 0.031 0.000 0.990 159 V HN 0.796 nan 8.190 nan 0.000 0.430 160 V N 7.116 126.994 119.914 -0.061 0.000 2.398 160 V HA 0.627 4.746 4.120 -0.000 0.000 0.286 160 V C 0.757 176.815 176.094 -0.060 0.000 1.026 160 V CA 0.435 62.703 62.300 -0.053 0.000 0.868 160 V CB 1.610 33.402 31.823 -0.053 0.000 0.982 160 V HN 1.148 nan 8.190 nan 0.000 0.443 161 T N 1.082 115.616 114.554 -0.033 0.000 2.797 161 T HA 0.332 4.682 4.350 -0.000 0.000 0.267 161 T C 0.875 175.573 174.700 -0.003 0.000 0.986 161 T CA 0.197 62.281 62.100 -0.027 0.000 0.999 161 T CB 1.600 70.470 68.868 0.004 0.000 1.508 161 T HN 0.399 nan 8.240 nan 0.000 0.595 162 T N 0.791 115.350 114.554 0.010 0.000 3.004 162 T HA 0.506 4.855 4.350 -0.000 0.000 0.243 162 T C 1.236 175.943 174.700 0.013 0.000 1.020 162 T CA 0.439 62.549 62.100 0.016 0.000 1.145 162 T CB -0.771 68.111 68.868 0.023 0.000 0.876 162 T HN 1.000 nan 8.240 nan 0.000 0.449 163 A N 1.969 124.795 122.820 0.011 0.000 2.642 163 A HA -0.071 4.249 4.320 -0.000 0.000 0.228 163 A C 0.731 178.324 177.584 0.014 0.000 1.045 163 A CA 0.527 52.565 52.037 0.002 0.000 0.760 163 A CB 0.051 19.057 19.000 0.011 0.000 0.958 163 A HN 0.462 nan 8.150 nan 0.000 0.505 164 E N 0.022 120.224 120.200 0.003 0.000 2.569 164 E HA 0.128 4.477 4.350 -0.000 0.000 0.205 164 E C -0.472 176.132 176.600 0.007 0.000 1.006 164 E CA 0.644 57.051 56.400 0.011 0.000 0.985 164 E CB 0.206 29.911 29.700 0.008 0.000 1.060 164 E HN 0.811 nan 8.360 nan 0.000 0.460 165 T N -1.587 112.966 114.554 -0.002 0.000 3.578 165 T HA 0.032 4.382 4.350 -0.000 0.000 0.329 165 T C 0.619 175.303 174.700 -0.027 0.000 0.913 165 T CA -0.872 61.220 62.100 -0.013 0.000 1.029 165 T CB 1.085 69.928 68.868 -0.043 0.000 1.045 165 T HN -0.085 nan 8.240 nan 0.000 0.460 166 D N 2.722 123.123 120.400 0.002 0.000 2.339 166 D HA -0.381 4.258 4.640 -0.000 0.000 0.189 166 D C 1.291 177.453 176.300 -0.230 0.000 1.022 166 D CA 2.166 56.097 54.000 -0.115 0.000 0.884 166 D CB -0.120 40.538 40.800 -0.237 0.000 0.916 166 D HN 0.801 nan 8.370 nan 0.000 0.453 167 E N 1.355 121.470 120.200 -0.141 0.000 2.086 167 E HA -0.266 4.084 4.350 -0.000 0.000 0.205 167 E C 2.106 178.721 176.600 0.024 0.000 1.027 167 E CA 1.999 58.366 56.400 -0.055 0.000 0.830 167 E CB 0.036 29.754 29.700 0.029 0.000 0.751 167 E HN 0.485 nan 8.360 nan 0.000 0.456 168 E N 0.101 120.221 120.200 -0.133 0.000 2.012 168 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 168 E C 2.216 178.831 176.600 0.025 0.000 1.007 168 E CA 0.932 57.183 56.400 -0.248 0.000 0.816 168 E CB -0.359 29.076 29.700 -0.442 0.000 0.762 168 E HN 0.396 nan 8.360 nan 0.000 0.451 169 A N 1.838 124.676 122.820 0.030 0.000 1.896 169 A HA -0.345 3.974 4.320 -0.000 0.000 0.220 169 A C 2.160 179.849 177.584 0.175 0.000 1.206 169 A CA 2.431 54.563 52.037 0.159 0.000 0.647 169 A CB -0.783 18.416 19.000 0.333 0.000 0.828 169 A HN 0.161 nan 8.150 nan 0.000 0.455 170 R N -0.103 120.357 120.500 -0.067 0.000 2.136 170 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 170 R C 2.216 178.627 176.300 0.186 0.000 1.131 170 R CA 2.551 58.613 56.100 -0.064 0.000 0.937 170 R CB -0.935 29.174 30.300 -0.319 0.000 0.863 170 R HN 0.464 nan 8.270 nan 0.000 0.435 171 A N 0.644 123.575 122.820 0.184 0.000 1.873 171 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 171 A C 2.313 180.023 177.584 0.210 0.000 1.193 171 A CA 1.849 54.023 52.037 0.230 0.000 0.629 171 A CB -0.966 18.256 19.000 0.369 0.000 0.826 171 A HN 0.488 nan 8.150 nan 0.000 0.447 172 L N -0.431 120.920 121.223 0.215 0.000 1.989 172 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 172 L C 2.552 179.504 176.870 0.136 0.000 1.071 172 L CA 1.770 56.727 54.840 0.195 0.000 0.749 172 L CB -0.286 41.876 42.059 0.172 0.000 0.890 172 L HN 0.475 nan 8.230 nan 0.000 0.431 173 L N -0.501 120.733 121.223 0.019 0.000 1.970 173 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 173 L C 2.587 179.491 176.870 0.057 0.000 1.071 173 L CA 1.946 56.632 54.840 -0.258 0.000 0.751 173 L CB -0.895 40.703 42.059 -0.770 0.000 0.889 173 L HN 0.355 nan 8.230 nan 0.000 0.432 174 E N 0.258 120.473 120.200 0.026 0.000 2.108 174 E HA -0.263 4.086 4.350 -0.000 0.000 0.203 174 E C 2.079 178.750 176.600 0.118 0.000 1.022 174 E CA 1.370 57.797 56.400 0.045 0.000 0.823 174 E CB -0.279 29.481 29.700 0.100 0.000 0.744 174 E HN 0.504 nan 8.360 nan 0.000 0.456 175 L N 0.604 121.910 121.223 0.138 0.000 2.610 175 L HA -0.035 4.305 4.340 -0.000 0.000 0.232 175 L C 1.822 178.790 176.870 0.163 0.000 1.149 175 L CA 0.214 55.131 54.840 0.128 0.000 0.872 175 L CB -0.185 41.948 42.059 0.122 0.000 0.992 175 L HN 0.147 nan 8.230 nan 0.000 0.447 176 L N -0.645 120.719 121.223 0.234 0.000 2.515 176 L HA 0.360 4.699 4.340 -0.000 0.000 0.223 176 L C 0.907 177.885 176.870 0.179 0.000 1.079 176 L CA 0.360 55.370 54.840 0.284 0.000 0.857 176 L CB 0.051 42.360 42.059 0.416 0.000 1.050 176 L HN 0.266 nan 8.230 nan 0.000 0.476 177 G N 0.661 109.553 108.800 0.153 0.000 2.978 177 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.193 177 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.193 177 G C -0.809 173.976 174.900 -0.192 0.000 1.038 177 G CA -0.859 44.228 45.100 -0.022 0.000 1.103 177 G HN -0.004 nan 8.290 nan 0.000 0.574 178 F N 0.839 120.646 119.950 -0.237 0.000 2.460 178 F HA 0.503 5.030 4.527 -0.000 0.000 0.341 178 F C -1.971 173.524 175.800 -0.508 0.000 1.130 178 F CA -2.403 55.335 58.000 -0.437 0.000 0.962 178 F CB 2.546 41.106 39.000 -0.734 0.000 1.171 178 F HN -0.011 nan 8.300 nan 0.000 0.436 179 P HA 0.029 nan 4.420 nan 0.000 0.265 179 P C -0.824 176.553 177.300 0.129 0.000 1.222 179 P CA 0.309 63.372 63.100 -0.062 0.000 0.767 179 P CB 0.118 31.780 31.700 -0.062 0.000 0.801 180 F N 3.519 123.522 119.950 0.088 0.000 2.564 180 F HA 0.295 4.822 4.527 -0.000 0.000 0.368 180 F C 1.021 176.868 175.800 0.078 0.000 1.127 180 F CA -1.575 56.502 58.000 0.128 0.000 1.170 180 F CB 0.428 39.513 39.000 0.142 0.000 1.397 180 F HN 0.229 nan 8.300 nan 0.000 0.493 181 R N 3.851 124.517 120.500 0.277 0.000 2.902 181 R HA -0.214 4.125 4.340 -0.000 0.000 0.154 181 R C 0.484 176.847 176.300 0.104 0.000 0.422 181 R CA 0.406 56.588 56.100 0.137 0.000 0.570 181 R CB -0.326 30.061 30.300 0.146 0.000 1.534 181 R HN 0.644 nan 8.270 nan 0.000 0.500 182 K N 0.000 120.446 120.400 0.077 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.320 56.287 0.055 0.000 0.838 182 K CB 0.000 32.516 32.500 0.026 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543