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 3gnd_1_L DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.894 174.900 -0.011 0.000 0.946 10 G CA 0.000 45.105 45.100 0.008 0.000 0.502 11 K N 0.502 120.903 120.400 0.002 0.000 2.259 11 K HA 0.533 4.853 4.320 -0.000 0.000 0.249 11 K C -1.732 174.829 176.600 -0.065 0.000 0.942 11 K CA -0.945 55.295 56.287 -0.077 0.000 0.816 11 K CB 2.478 34.927 32.500 -0.086 0.000 1.155 11 K HN 0.049 nan 8.250 nan 0.000 0.428 12 D N 2.134 122.427 120.400 -0.178 0.000 2.454 12 D HA 0.216 4.856 4.640 -0.000 0.000 0.247 12 D C -0.458 175.735 176.300 -0.178 0.000 1.129 12 D CA -0.516 53.430 54.000 -0.089 0.000 0.877 12 D CB 0.317 41.086 40.800 -0.053 0.000 1.082 12 D HN 0.340 nan 8.370 nan 0.000 0.537 13 F N 1.842 121.793 119.950 0.002 0.000 2.811 13 F HA 0.213 4.740 4.527 -0.000 0.000 0.301 13 F C 1.524 177.326 175.800 0.003 0.000 1.151 13 F CA -0.218 57.783 58.000 0.002 0.000 1.412 13 F CB -0.152 38.848 39.000 0.001 0.000 1.113 13 F HN 0.318 nan 8.300 nan 0.000 0.579 14 R N 1.213 121.788 120.500 0.124 0.000 3.034 14 R HA -0.240 4.100 4.340 -0.000 0.000 0.237 14 R C 1.110 177.464 176.300 0.091 0.000 0.861 14 R CA 0.710 56.859 56.100 0.082 0.000 0.588 14 R CB -1.320 29.006 30.300 0.044 0.000 1.035 14 R HN 0.440 nan 8.270 nan 0.000 0.488 15 T N -2.881 111.733 114.554 0.100 0.000 3.163 15 T HA -0.089 4.261 4.350 -0.000 0.000 0.260 15 T C 0.942 175.667 174.700 0.043 0.000 1.156 15 T CA 0.946 63.088 62.100 0.070 0.000 1.072 15 T CB -0.027 68.871 68.868 0.049 0.000 0.937 15 T HN 0.577 nan 8.240 nan 0.000 0.528 16 D N 0.004 120.428 120.400 0.040 0.000 2.340 16 D HA 0.062 4.701 4.640 -0.000 0.000 0.220 16 D C 0.849 177.165 176.300 0.026 0.000 1.039 16 D CA 0.087 54.104 54.000 0.028 0.000 0.866 16 D CB -0.111 40.705 40.800 0.025 0.000 0.913 16 D HN 0.545 nan 8.370 nan 0.000 0.523 17 Q N 0.869 120.688 119.800 0.032 0.000 2.490 17 Q HA 0.337 4.677 4.340 -0.000 0.000 0.255 17 Q C -2.712 173.307 176.000 0.032 0.000 0.997 17 Q CA -1.928 53.893 55.803 0.029 0.000 0.709 17 Q CB 1.556 30.310 28.738 0.028 0.000 1.255 17 Q HN -0.060 nan 8.270 nan 0.000 0.486 18 P HA -0.030 nan 4.420 nan 0.000 0.271 18 P C -1.047 176.271 177.300 0.029 0.000 1.218 18 P CA -0.250 62.866 63.100 0.027 0.000 0.780 18 P CB 0.579 32.292 31.700 0.021 0.000 0.901 19 Q N 2.218 122.037 119.800 0.032 0.000 2.311 19 Q HA 0.090 4.430 4.340 -0.000 0.000 0.272 19 Q C -0.701 175.317 176.000 0.030 0.000 1.012 19 Q CA 0.379 56.202 55.803 0.033 0.000 0.891 19 Q CB 0.328 29.087 28.738 0.035 0.000 1.201 19 Q HN 0.292 nan 8.270 nan 0.000 0.391 20 K N 3.251 123.670 120.400 0.032 0.000 2.324 20 K HA 0.357 4.677 4.320 -0.000 0.000 0.253 20 K C -1.037 175.586 176.600 0.038 0.000 0.932 20 K CA -0.969 55.337 56.287 0.032 0.000 0.799 20 K CB 1.308 33.825 32.500 0.028 0.000 1.154 20 K HN 0.621 nan 8.250 nan 0.000 0.425 21 N N 2.190 120.914 118.700 0.040 0.000 2.513 21 N HA 0.130 4.870 4.740 -0.000 0.000 0.268 21 N C -0.306 175.237 175.510 0.055 0.000 1.180 21 N CA 0.118 53.199 53.050 0.050 0.000 0.948 21 N CB 0.484 39.001 38.487 0.049 0.000 1.083 21 N HN 0.414 nan 8.380 nan 0.000 0.455 22 I N 3.425 124.036 120.570 0.069 0.000 2.352 22 I HA 0.170 4.339 4.170 -0.000 0.000 0.290 22 I C -1.570 174.601 176.117 0.089 0.000 1.036 22 I CA -1.634 59.709 61.300 0.071 0.000 1.336 22 I CB 0.549 38.596 38.000 0.078 0.000 1.407 22 I HN 0.263 nan 8.210 nan 0.000 0.497 23 P HA 0.047 nan 4.420 nan 0.000 0.269 23 P C -0.897 176.479 177.300 0.127 0.000 1.209 23 P CA -0.126 63.025 63.100 0.084 0.000 0.776 23 P CB 0.363 32.087 31.700 0.040 0.000 0.876 24 F N 2.000 121.937 119.950 -0.021 0.000 2.361 24 F HA 0.271 4.798 4.527 -0.000 0.000 0.364 24 F C 1.264 177.039 175.800 -0.043 0.000 1.117 24 F CA -0.289 57.688 58.000 -0.038 0.000 1.071 24 F CB 0.961 39.931 39.000 -0.051 0.000 1.188 24 F HN 0.327 nan 8.300 nan 0.000 0.464 25 T N 3.064 117.366 114.554 -0.420 0.000 3.086 25 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 25 T C 0.542 175.043 174.700 -0.332 0.000 1.074 25 T CA -0.199 61.735 62.100 -0.276 0.000 0.988 25 T CB -0.279 68.469 68.868 -0.200 0.000 0.988 25 T HN 0.367 nan 8.240 nan 0.000 0.530 26 L N 3.039 123.920 121.223 -0.570 0.000 2.559 26 L HA 0.220 4.560 4.340 -0.000 0.000 0.274 26 L C 0.564 177.295 176.870 -0.231 0.000 1.205 26 L CA -0.142 54.448 54.840 -0.417 0.000 0.907 26 L CB -0.051 41.726 42.059 -0.470 0.000 1.153 26 L HN 0.208 nan 8.230 nan 0.000 0.490 27 K N 5.144 125.406 120.400 -0.230 0.000 2.441 27 K HA 0.067 4.387 4.320 -0.000 0.000 0.273 27 K C 1.051 177.580 176.600 -0.119 0.000 1.090 27 K CA 0.967 57.156 56.287 -0.163 0.000 1.158 27 K CB -0.347 32.047 32.500 -0.177 0.000 0.847 27 K HN 1.031 nan 8.250 nan 0.000 0.483 28 G N 3.206 111.965 108.800 -0.069 0.000 2.179 28 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 28 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 28 G C 0.287 175.182 174.900 -0.009 0.000 1.010 28 G CA 0.229 45.305 45.100 -0.041 0.000 0.736 28 G HN 0.688 nan 8.290 nan 0.000 0.513 29 C N 0.277 119.600 119.300 0.039 0.000 2.849 29 C HA 0.601 5.061 4.460 -0.000 0.000 0.271 29 C C 2.100 177.212 174.990 0.203 0.000 1.519 29 C CA -0.023 59.065 59.018 0.116 0.000 1.783 29 C CB -0.129 27.732 27.740 0.202 0.000 2.869 29 C HN 0.771 nan 8.230 nan 0.000 0.527 30 G N 0.270 109.155 108.800 0.142 0.000 3.088 30 G HA2 0.378 4.338 3.960 -0.000 0.000 0.212 30 G HA3 0.378 4.338 3.960 -0.000 0.000 0.212 30 G C 0.814 175.748 174.900 0.057 0.000 1.173 30 G CA 0.873 46.067 45.100 0.156 0.000 0.779 30 G HN 0.621 nan 8.290 nan 0.000 0.540 31 A N 0.343 123.174 122.820 0.018 0.000 2.674 31 A HA 0.682 5.001 4.320 -0.000 0.000 0.286 31 A C -0.122 177.445 177.584 -0.028 0.000 0.980 31 A CA -0.364 51.670 52.037 -0.006 0.000 1.028 31 A CB 0.090 19.090 19.000 0.001 0.000 1.199 31 A HN 0.193 nan 8.150 nan 0.000 0.499 32 L N -0.506 120.677 121.223 -0.066 0.000 2.319 32 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 32 L C 0.020 176.829 176.870 -0.102 0.000 1.011 32 L CA -1.115 53.676 54.840 -0.082 0.000 0.818 32 L CB 1.445 43.444 42.059 -0.099 0.000 1.316 32 L HN 0.294 nan 8.230 nan 0.000 0.432 33 D N -0.168 120.199 120.400 -0.055 0.000 2.362 33 D HA -0.109 4.531 4.640 -0.000 0.000 0.238 33 D C 0.530 176.818 176.300 -0.020 0.000 1.212 33 D CA 0.373 54.368 54.000 -0.008 0.000 0.902 33 D CB 0.809 41.625 40.800 0.026 0.000 1.180 33 D HN 0.426 nan 8.370 nan 0.000 0.445 34 W N 2.053 123.283 121.300 -0.116 0.000 2.333 34 W HA -0.100 4.560 4.660 -0.000 0.000 0.316 34 W C 2.157 178.608 176.519 -0.113 0.000 1.215 34 W CA 1.934 59.201 57.345 -0.130 0.000 1.278 34 W CB -0.533 28.877 29.460 -0.083 0.000 1.154 34 W HN 0.550 nan 8.180 nan 0.000 0.486 35 G N 0.073 109.074 108.800 0.335 0.000 2.422 35 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 35 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 35 G C 1.456 176.342 174.900 -0.024 0.000 1.146 35 G CA 1.081 46.318 45.100 0.229 0.000 0.769 35 G HN 0.385 nan 8.290 nan 0.000 0.547 36 M N -0.146 119.421 119.600 -0.056 0.000 2.200 36 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 36 M C 2.655 178.859 176.300 -0.161 0.000 1.066 36 M CA 1.207 56.459 55.300 -0.081 0.000 1.127 36 M CB -0.034 32.533 32.600 -0.055 0.000 1.379 36 M HN 0.231 nan 8.290 nan 0.000 0.420 37 Q N -0.984 118.618 119.800 -0.330 0.000 2.167 37 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 37 Q C 2.137 177.892 176.000 -0.407 0.000 0.970 37 Q CA 1.683 57.174 55.803 -0.520 0.000 0.855 37 Q CB -0.150 27.908 28.738 -1.133 0.000 0.911 37 Q HN 0.556 nan 8.270 nan 0.000 0.438 38 S N 0.650 116.026 115.700 -0.540 0.000 2.355 38 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 38 S C 1.866 176.356 174.600 -0.183 0.000 1.031 38 S CA 0.934 58.831 58.200 -0.505 0.000 0.993 38 S CB 0.047 62.837 63.200 -0.683 0.000 0.859 38 S HN 0.282 nan 8.310 nan 0.000 0.453 39 R N 0.385 120.819 120.500 -0.110 0.000 2.091 39 R HA -0.012 4.327 4.340 -0.000 0.000 0.238 39 R C 2.406 178.711 176.300 0.008 0.000 1.136 39 R CA 1.623 57.702 56.100 -0.035 0.000 0.959 39 R CB -0.670 29.619 30.300 -0.019 0.000 0.856 39 R HN 0.415 nan 8.270 nan 0.000 0.437 40 L N 0.330 121.582 121.223 0.049 0.000 2.079 40 L HA -0.174 4.165 4.340 -0.000 0.000 0.210 40 L C 2.212 179.219 176.870 0.227 0.000 1.081 40 L CA 1.162 56.114 54.840 0.187 0.000 0.752 40 L CB -0.269 41.935 42.059 0.242 0.000 0.896 40 L HN 0.146 nan 8.230 nan 0.000 0.433 41 S N -0.838 114.955 115.700 0.155 0.000 2.481 41 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 41 S C 1.927 176.564 174.600 0.061 0.000 0.996 41 S CA 0.595 58.877 58.200 0.136 0.000 0.942 41 S CB -0.109 63.154 63.200 0.106 0.000 0.768 41 S HN 0.369 nan 8.310 nan 0.000 0.520 42 R N 0.465 120.978 120.500 0.021 0.000 2.115 42 R HA 0.147 4.487 4.340 -0.000 0.000 0.226 42 R C 1.803 178.078 176.300 -0.043 0.000 1.100 42 R CA 0.925 57.020 56.100 -0.009 0.000 0.980 42 R CB -0.260 30.029 30.300 -0.019 0.000 0.875 42 R HN 0.416 nan 8.270 nan 0.000 0.445 43 I N -0.579 119.945 120.570 -0.077 0.000 2.429 43 I HA -0.075 4.095 4.170 -0.000 0.000 0.247 43 I C 0.138 176.023 176.117 -0.386 0.000 1.099 43 I CA 0.675 61.810 61.300 -0.276 0.000 1.422 43 I CB 0.195 37.941 38.000 -0.424 0.000 1.112 43 I HN -0.105 nan 8.210 nan 0.000 0.430 44 F N 1.968 121.927 119.950 0.015 0.000 2.332 44 F HA 0.267 4.794 4.527 -0.000 0.000 0.368 44 F C 0.552 176.357 175.800 0.008 0.000 1.110 44 F CA -1.049 56.958 58.000 0.011 0.000 1.087 44 F CB 0.019 39.008 39.000 -0.019 0.000 1.235 44 F HN -0.055 nan 8.300 nan 0.000 0.470 45 N N 5.732 124.536 118.700 0.174 0.000 2.315 45 N HA -0.074 4.665 4.740 -0.000 0.000 0.270 45 N C -1.708 173.845 175.510 0.073 0.000 1.329 45 N CA -0.888 52.221 53.050 0.099 0.000 0.860 45 N CB 0.960 39.499 38.487 0.088 0.000 1.095 45 N HN 0.231 nan 8.380 nan 0.000 0.487 46 P HA -0.178 nan 4.420 nan 0.000 0.216 46 P C 1.062 178.345 177.300 -0.029 0.000 1.150 46 P CA 1.490 64.576 63.100 -0.022 0.000 0.843 46 P CB 0.323 32.021 31.700 -0.004 0.000 0.787 47 K N -0.694 119.706 120.400 0.001 0.000 1.984 47 K HA -0.077 4.242 4.320 -0.000 0.000 0.209 47 K C 2.144 178.753 176.600 0.016 0.000 1.046 47 K CA 2.325 58.616 56.287 0.007 0.000 0.934 47 K CB -1.736 30.774 32.500 0.018 0.000 0.717 47 K HN 0.310 nan 8.250 nan 0.000 0.438 48 T N -2.747 111.839 114.554 0.053 0.000 3.054 48 T HA 0.146 4.496 4.350 -0.000 0.000 0.259 48 T C 1.423 176.146 174.700 0.037 0.000 1.092 48 T CA 0.968 63.110 62.100 0.070 0.000 1.121 48 T CB 0.079 69.054 68.868 0.179 0.000 0.912 48 T HN 0.411 nan 8.240 nan 0.000 0.489 49 G N 1.278 110.105 108.800 0.044 0.000 2.148 49 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 49 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 49 G C -0.065 174.891 174.900 0.094 0.000 0.981 49 G CA 0.548 45.653 45.100 0.008 0.000 0.670 49 G HN 0.735 nan 8.290 nan 0.000 0.528 50 K N -1.180 119.323 120.400 0.171 0.000 2.378 50 K HA 0.822 5.142 4.320 -0.000 0.000 0.244 50 K C -0.632 176.086 176.600 0.196 0.000 1.039 50 K CA -0.437 55.946 56.287 0.161 0.000 0.863 50 K CB 2.162 34.594 32.500 -0.112 0.000 1.326 50 K HN 0.120 nan 8.250 nan 0.000 0.460 51 T N -0.054 114.523 114.554 0.038 0.000 2.923 51 T HA 0.396 4.746 4.350 -0.000 0.000 0.311 51 T C -1.799 172.858 174.700 -0.071 0.000 1.183 51 T CA -0.603 61.474 62.100 -0.037 0.000 1.020 51 T CB 1.366 70.046 68.868 -0.312 0.000 1.165 51 T HN 0.177 nan 8.240 nan 0.000 0.482 52 V N 5.491 125.420 119.914 0.024 0.000 2.334 52 V HA 0.524 4.644 4.120 -0.000 0.000 0.281 52 V C 0.036 176.152 176.094 0.037 0.000 1.016 52 V CA -0.648 61.667 62.300 0.026 0.000 0.832 52 V CB 1.190 33.065 31.823 0.086 0.000 0.999 52 V HN 0.891 nan 8.190 nan 0.000 0.439 53 M N 5.736 125.347 119.600 0.019 0.000 2.205 53 M HA 0.551 5.031 4.480 -0.000 0.000 0.344 53 M C -1.206 175.160 176.300 0.109 0.000 1.085 53 M CA -0.977 54.343 55.300 0.033 0.000 1.001 53 M CB 1.530 34.115 32.600 -0.024 0.000 1.626 53 M HN 0.590 nan 8.290 nan 0.000 0.442 54 L N 5.688 127.023 121.223 0.186 0.000 2.261 54 L HA 0.620 4.960 4.340 -0.000 0.000 0.289 54 L C -0.766 176.356 176.870 0.421 0.000 1.059 54 L CA 0.148 55.178 54.840 0.317 0.000 0.816 54 L CB 0.706 42.999 42.059 0.391 0.000 1.191 54 L HN 0.730 nan 8.230 nan 0.000 0.431 55 A N 5.765 128.831 122.820 0.411 0.000 2.260 55 A HA 0.619 4.939 4.320 -0.000 0.000 0.314 55 A C -0.504 177.475 177.584 0.658 0.000 1.257 55 A CA -0.490 51.751 52.037 0.340 0.000 0.871 55 A CB -0.169 18.954 19.000 0.206 0.000 1.166 55 A HN 0.792 nan 8.150 nan 0.000 0.522 56 F N 1.257 121.399 119.950 0.320 0.000 2.619 56 F HA 0.308 4.835 4.527 -0.000 0.000 0.382 56 F C 0.282 176.252 175.800 0.282 0.000 1.466 56 F CA -0.882 57.335 58.000 0.361 0.000 1.137 56 F CB 0.528 39.631 39.000 0.170 0.000 1.205 56 F HN 0.417 nan 8.300 nan 0.000 0.525 57 D N -1.138 119.320 120.400 0.096 0.000 2.349 57 D HA -0.083 4.557 4.640 -0.000 0.000 0.214 57 D C 1.367 177.817 176.300 0.251 0.000 1.063 57 D CA 0.187 54.240 54.000 0.088 0.000 0.847 57 D CB -0.781 40.025 40.800 0.010 0.000 0.933 57 D HN 0.514 nan 8.370 nan 0.000 0.513 58 H N 1.156 120.341 119.070 0.192 0.000 2.394 58 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 58 H C 2.126 177.358 175.328 -0.160 0.000 1.113 58 H CA 1.505 57.581 56.048 0.047 0.000 1.277 58 H CB -0.375 29.423 29.762 0.060 0.000 1.370 58 H HN 0.376 nan 8.280 nan 0.000 0.506 59 G N 1.269 110.127 108.800 0.097 0.000 2.501 59 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 59 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 59 G C 1.505 176.409 174.900 0.006 0.000 1.114 59 G CA 0.758 45.857 45.100 -0.002 0.000 0.757 59 G HN 0.674 nan 8.290 nan 0.000 0.559 60 Y N 0.606 120.951 120.300 0.075 0.000 2.384 60 Y HA 0.039 4.589 4.550 -0.000 0.000 0.289 60 Y C 1.720 177.758 175.900 0.230 0.000 1.152 60 Y CA 1.074 59.259 58.100 0.143 0.000 1.258 60 Y CB -0.497 38.061 38.460 0.163 0.000 0.979 60 Y HN 0.313 nan 8.280 nan 0.000 0.549 61 F N -1.873 117.848 119.950 -0.382 0.000 2.915 61 F HA 0.424 4.951 4.527 -0.000 0.000 0.347 61 F C 1.100 176.811 175.800 -0.148 0.000 1.104 61 F CA -0.510 57.334 58.000 -0.260 0.000 1.126 61 F CB -0.133 38.629 39.000 -0.397 0.000 1.145 61 F HN -0.052 nan 8.300 nan 0.000 0.541 62 Q N 1.562 120.945 119.800 -0.695 0.000 2.281 62 Q HA 0.412 4.752 4.340 -0.000 0.000 0.215 62 Q C 1.296 177.168 176.000 -0.214 0.000 0.867 62 Q CA 0.218 55.719 55.803 -0.504 0.000 0.940 62 Q CB 1.154 29.521 28.738 -0.620 0.000 1.111 62 Q HN 0.590 nan 8.270 nan 0.000 0.513 63 G N 2.376 111.094 108.800 -0.136 0.000 2.601 63 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 63 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 63 G C -2.465 172.400 174.900 -0.059 0.000 1.294 63 G CA -0.708 44.354 45.100 -0.062 0.000 0.912 63 G HN 0.142 nan 8.290 nan 0.000 0.574 64 P HA 0.341 nan 4.420 nan 0.000 0.256 64 P C 0.359 177.628 177.300 -0.052 0.000 1.688 64 P CA 0.460 63.536 63.100 -0.040 0.000 1.162 64 P CB 0.478 32.160 31.700 -0.029 0.000 1.870 65 T N 2.253 116.768 114.554 -0.066 0.000 2.900 65 T HA 0.093 4.443 4.350 -0.000 0.000 0.307 65 T C 0.280 174.950 174.700 -0.051 0.000 1.065 65 T CA 0.038 62.102 62.100 -0.061 0.000 1.105 65 T CB -0.060 68.768 68.868 -0.066 0.000 0.979 65 T HN 0.166 nan 8.240 nan 0.000 0.544 66 T N 3.580 118.126 114.554 -0.013 0.000 2.871 66 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 66 T C 1.445 176.171 174.700 0.044 0.000 0.998 66 T CA 0.881 62.987 62.100 0.010 0.000 1.162 66 T CB 0.012 68.898 68.868 0.030 0.000 0.947 66 T HN 1.102 nan 8.240 nan 0.000 0.536 67 G N 2.753 111.554 108.800 0.001 0.000 2.234 67 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.235 67 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.235 67 G C 0.508 175.245 174.900 -0.273 0.000 0.997 67 G CA -0.055 45.045 45.100 -0.001 0.000 0.623 67 G HN 0.662 nan 8.290 nan 0.000 0.514 68 L N 0.430 121.473 121.223 -0.299 0.000 3.066 68 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 68 L C 1.776 178.558 176.870 -0.148 0.000 1.232 68 L CA -0.064 54.584 54.840 -0.320 0.000 1.031 68 L CB 0.583 42.423 42.059 -0.366 0.000 1.379 68 L HN 0.098 nan 8.230 nan 0.000 0.563 69 E N 0.753 120.889 120.200 -0.108 0.000 2.051 69 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 69 E C 0.588 177.154 176.600 -0.057 0.000 0.991 69 E CA 1.059 57.421 56.400 -0.064 0.000 0.799 69 E CB 0.188 29.859 29.700 -0.048 0.000 0.748 69 E HN 0.118 nan 8.360 nan 0.000 0.449 70 R N 0.963 121.419 120.500 -0.074 0.000 2.587 70 R HA 0.202 4.542 4.340 -0.000 0.000 0.283 70 R C 0.500 176.747 176.300 -0.089 0.000 1.472 70 R CA -0.202 55.861 56.100 -0.062 0.000 1.578 70 R CB 0.356 30.625 30.300 -0.053 0.000 1.130 70 R HN 0.128 nan 8.270 nan 0.000 0.602 71 I N 1.369 121.893 120.570 -0.076 0.000 2.185 71 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 71 I C 1.884 177.934 176.117 -0.110 0.000 1.088 71 I CA 1.777 63.015 61.300 -0.104 0.000 1.347 71 I CB -0.609 37.405 38.000 0.024 0.000 1.041 71 I HN 0.434 nan 8.210 nan 0.000 0.415 72 D N 0.518 120.892 120.400 -0.044 0.000 2.264 72 D HA -0.165 4.474 4.640 -0.000 0.000 0.208 72 D C 2.032 178.286 176.300 -0.077 0.000 0.966 72 D CA 1.196 55.179 54.000 -0.028 0.000 0.864 72 D CB -0.250 40.552 40.800 0.005 0.000 0.933 72 D HN 0.412 nan 8.370 nan 0.000 0.499 73 I N -0.046 120.468 120.570 -0.094 0.000 2.899 73 I HA -0.051 4.118 4.170 -0.000 0.000 0.257 73 I C 1.752 177.788 176.117 -0.135 0.000 1.115 73 I CA 0.111 61.353 61.300 -0.097 0.000 1.451 73 I CB -0.025 37.935 38.000 -0.068 0.000 1.251 73 I HN -0.181 nan 8.210 nan 0.000 0.456 74 N N 1.048 119.661 118.700 -0.145 0.000 2.250 74 N HA -0.009 4.730 4.740 -0.000 0.000 0.181 74 N C 1.674 177.047 175.510 -0.230 0.000 1.017 74 N CA 1.231 54.190 53.050 -0.152 0.000 0.866 74 N CB 0.057 38.472 38.487 -0.121 0.000 0.985 74 N HN 0.209 nan 8.380 nan 0.000 0.429 75 I N 0.584 120.949 120.570 -0.341 0.000 2.852 75 I HA 0.140 4.309 4.170 -0.000 0.000 0.264 75 I C 2.160 177.687 176.117 -0.982 0.000 1.179 75 I CA 0.175 61.149 61.300 -0.544 0.000 1.480 75 I CB -1.484 36.132 38.000 -0.640 0.000 1.111 75 I HN -0.064 nan 8.210 nan 0.000 0.441 76 A N 2.638 124.952 122.820 -0.842 0.000 1.884 76 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 76 A C -0.098 176.991 177.584 -0.825 0.000 1.197 76 A CA 2.070 53.494 52.037 -1.022 0.000 0.637 76 A CB -2.180 16.614 19.000 -0.343 0.000 0.827 76 A HN 0.302 nan 8.150 nan 0.000 0.450 77 P HA -0.004 nan 4.420 nan 0.000 0.234 77 P C 0.964 178.202 177.300 -0.104 0.000 1.167 77 P CA 0.619 63.605 63.100 -0.190 0.000 0.763 77 P CB -0.054 31.584 31.700 -0.103 0.000 0.835 78 L N -3.257 117.821 121.223 -0.242 0.000 2.416 78 L HA 0.040 4.380 4.340 -0.000 0.000 0.216 78 L C 1.913 178.837 176.870 0.089 0.000 1.098 78 L CA 0.366 55.197 54.840 -0.016 0.000 0.840 78 L CB -0.754 41.272 42.059 -0.056 0.000 0.981 78 L HN -0.108 nan 8.230 nan 0.000 0.462 79 F N 1.762 121.726 119.950 0.022 0.000 2.063 79 F HA -0.305 4.222 4.527 -0.000 0.000 0.298 79 F C 2.618 178.423 175.800 0.009 0.000 1.109 79 F CA 1.715 59.729 58.000 0.022 0.000 1.212 79 F CB -1.181 37.821 39.000 0.003 0.000 0.973 79 F HN 0.297 nan 8.300 nan 0.000 0.480 80 E N -0.746 119.524 120.200 0.117 0.000 2.209 80 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 80 E C 1.382 177.898 176.600 -0.140 0.000 0.993 80 E CA 1.815 58.170 56.400 -0.075 0.000 0.819 80 E CB -0.838 28.724 29.700 -0.232 0.000 0.745 80 E HN 0.531 nan 8.360 nan 0.000 0.477 81 H N 0.580 119.708 119.070 0.096 0.000 2.543 81 H HA 0.409 4.965 4.556 -0.000 0.000 0.269 81 H C 0.293 175.683 175.328 0.102 0.000 1.005 81 H CA 0.582 56.681 56.048 0.085 0.000 1.146 81 H CB 0.239 30.044 29.762 0.071 0.000 1.353 81 H HN 0.231 nan 8.280 nan 0.000 0.595 82 A N 0.454 123.389 122.820 0.191 0.000 2.356 82 A HA 0.290 4.610 4.320 -0.000 0.000 0.323 82 A C 0.341 177.993 177.584 0.115 0.000 1.119 82 A CA -0.704 51.436 52.037 0.171 0.000 0.790 82 A CB 1.398 20.526 19.000 0.213 0.000 1.273 82 A HN -0.032 nan 8.150 nan 0.000 0.452 83 D N -0.232 120.224 120.400 0.095 0.000 2.103 83 D HA 0.067 4.707 4.640 -0.000 0.000 0.199 83 D C 0.626 176.938 176.300 0.019 0.000 0.978 83 D CA 2.050 56.079 54.000 0.049 0.000 0.829 83 D CB 0.178 41.012 40.800 0.057 0.000 0.981 83 D HN 0.409 nan 8.370 nan 0.000 0.464 84 V N 0.180 120.106 119.914 0.021 0.000 2.971 84 V HA 0.403 4.522 4.120 -0.000 0.000 0.309 84 V C -1.622 174.503 176.094 0.051 0.000 1.130 84 V CA -0.915 61.383 62.300 -0.003 0.000 0.964 84 V CB 2.063 33.840 31.823 -0.077 0.000 1.029 84 V HN -0.070 nan 8.190 nan 0.000 0.427 85 L N 5.876 127.122 121.223 0.038 0.000 2.307 85 L HA 0.641 4.980 4.340 -0.000 0.000 0.282 85 L C -0.228 176.603 176.870 -0.065 0.000 1.051 85 L CA -0.440 54.457 54.840 0.096 0.000 0.804 85 L CB 1.641 43.750 42.059 0.085 0.000 1.197 85 L HN 0.778 nan 8.230 nan 0.000 0.431 86 M N 5.169 124.678 119.600 -0.151 0.000 2.190 86 M HA 0.619 5.099 4.480 -0.000 0.000 0.312 86 M C -0.759 175.179 176.300 -0.605 0.000 0.990 86 M CA -0.138 54.994 55.300 -0.281 0.000 0.927 86 M CB 1.255 33.765 32.600 -0.150 0.000 1.571 86 M HN 0.922 nan 8.290 nan 0.000 0.427 87 C N 0.445 119.446 119.300 -0.498 0.000 3.253 87 C HA 0.846 5.305 4.460 -0.000 0.000 0.362 87 C C 0.156 174.997 174.990 -0.249 0.000 1.487 87 C CA -0.132 58.573 59.018 -0.522 0.000 1.179 87 C CB 1.174 28.370 27.740 -0.907 0.000 1.660 87 C HN 0.986 nan 8.230 nan 0.000 0.438 88 T N -1.094 113.373 114.554 -0.145 0.000 2.847 88 T HA 0.459 4.809 4.350 -0.000 0.000 0.279 88 T C 1.098 175.763 174.700 -0.059 0.000 0.984 88 T CA 0.067 62.120 62.100 -0.079 0.000 0.988 88 T CB 0.810 69.676 68.868 -0.004 0.000 1.040 88 T HN 1.158 nan 8.240 nan 0.000 0.528 89 R N 0.166 120.640 120.500 -0.043 0.000 2.189 89 R HA 0.128 4.467 4.340 -0.000 0.000 0.218 89 R C 2.187 178.486 176.300 -0.002 0.000 1.074 89 R CA 1.049 57.132 56.100 -0.028 0.000 0.991 89 R CB -1.087 29.196 30.300 -0.028 0.000 0.883 89 R HN 0.694 nan 8.270 nan 0.000 0.457 90 G N 2.212 111.019 108.800 0.012 0.000 2.453 90 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 90 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 90 G C 1.454 176.381 174.900 0.044 0.000 1.201 90 G CA 0.656 45.774 45.100 0.030 0.000 0.784 90 G HN 0.127 nan 8.290 nan 0.000 0.545 91 I N 0.595 121.202 120.570 0.061 0.000 2.208 91 I HA -0.098 4.071 4.170 -0.000 0.000 0.245 91 I C 2.709 178.884 176.117 0.097 0.000 1.097 91 I CA 0.763 62.125 61.300 0.103 0.000 1.363 91 I CB -1.034 37.062 38.000 0.160 0.000 1.051 91 I HN 0.122 nan 8.210 nan 0.000 0.413 92 L N 1.081 122.332 121.223 0.047 0.000 1.970 92 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 92 L C 2.779 179.663 176.870 0.024 0.000 1.071 92 L CA 1.943 56.795 54.840 0.020 0.000 0.751 92 L CB -0.607 41.437 42.059 -0.026 0.000 0.889 92 L HN 0.116 nan 8.230 nan 0.000 0.432 93 R N -0.890 119.622 120.500 0.019 0.000 2.075 93 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 93 R C 2.388 178.706 176.300 0.031 0.000 1.126 93 R CA 1.594 57.705 56.100 0.018 0.000 0.963 93 R CB -0.482 29.825 30.300 0.013 0.000 0.858 93 R HN 0.662 nan 8.270 nan 0.000 0.435 94 S N 0.055 115.781 115.700 0.042 0.000 2.377 94 S HA -0.070 4.400 4.470 -0.000 0.000 0.223 94 S C 1.932 176.567 174.600 0.059 0.000 1.030 94 S CA 1.136 59.364 58.200 0.046 0.000 0.970 94 S CB -0.055 63.173 63.200 0.048 0.000 0.830 94 S HN 0.259 nan 8.310 nan 0.000 0.473 95 V N -1.901 118.064 119.914 0.085 0.000 3.451 95 V HA 0.524 4.644 4.120 -0.000 0.000 0.288 95 V C 0.092 176.279 176.094 0.156 0.000 1.502 95 V CA -0.503 61.861 62.300 0.107 0.000 1.026 95 V CB 0.223 32.112 31.823 0.110 0.000 0.840 95 V HN 0.246 nan 8.190 nan 0.000 0.437 96 V N 4.157 124.147 119.914 0.128 0.000 2.372 96 V HA 0.394 4.513 4.120 -0.000 0.000 0.261 96 V C -2.218 173.894 176.094 0.030 0.000 1.055 96 V CA -1.348 60.991 62.300 0.064 0.000 0.930 96 V CB 0.545 32.324 31.823 -0.074 0.000 1.031 96 V HN 0.376 nan 8.190 nan 0.000 0.479 97 P HA 0.195 nan 4.420 nan 0.000 0.267 97 P C -2.089 175.215 177.300 0.007 0.000 1.205 97 P CA -1.383 61.745 63.100 0.047 0.000 0.765 97 P CB 0.322 32.069 31.700 0.078 0.000 0.828 98 P HA -0.190 nan 4.420 nan 0.000 0.218 98 P C 1.100 178.396 177.300 -0.006 0.000 1.148 98 P CA 1.507 64.600 63.100 -0.011 0.000 0.822 98 P CB -0.264 31.434 31.700 -0.003 0.000 0.784 99 A N -1.199 121.627 122.820 0.009 0.000 2.216 99 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 99 A C 1.974 179.569 177.584 0.018 0.000 1.160 99 A CA 1.429 53.474 52.037 0.014 0.000 0.725 99 A CB -1.618 17.394 19.000 0.020 0.000 0.784 99 A HN 0.145 nan 8.150 nan 0.000 0.472 100 T N 0.522 115.085 114.554 0.015 0.000 2.897 100 T HA -0.141 4.208 4.350 -0.000 0.000 0.271 100 T C 1.062 175.765 174.700 0.005 0.000 1.084 100 T CA 1.168 63.283 62.100 0.024 0.000 1.123 100 T CB -0.443 68.408 68.868 -0.029 0.000 0.865 100 T HN 0.688 nan 8.240 nan 0.000 0.496 101 N N 1.046 119.740 118.700 -0.010 0.000 2.714 101 N HA -0.173 4.566 4.740 -0.000 0.000 0.252 101 N C -0.561 174.943 175.510 -0.011 0.000 1.014 101 N CA 0.447 53.492 53.050 -0.008 0.000 0.735 101 N CB -0.667 37.820 38.487 0.001 0.000 0.924 101 N HN 0.252 nan 8.380 nan 0.000 0.540 102 R N 0.305 120.789 120.500 -0.027 0.000 2.621 102 R HA 0.617 4.957 4.340 -0.000 0.000 0.292 102 R C -2.405 173.872 176.300 -0.038 0.000 0.969 102 R CA -1.958 54.128 56.100 -0.023 0.000 0.887 102 R CB 1.018 31.307 30.300 -0.019 0.000 1.180 102 R HN 0.012 nan 8.270 nan 0.000 0.450 103 P HA 0.065 nan 4.420 nan 0.000 0.268 103 P C -0.871 176.395 177.300 -0.055 0.000 1.205 103 P CA -0.328 62.747 63.100 -0.042 0.000 0.771 103 P CB 0.622 32.295 31.700 -0.045 0.000 0.858 104 V N 0.696 120.572 119.914 -0.064 0.000 2.715 104 V HA 0.645 4.765 4.120 -0.000 0.000 0.310 104 V C -0.536 175.507 176.094 -0.086 0.000 1.054 104 V CA -0.942 61.309 62.300 -0.082 0.000 0.928 104 V CB 2.221 33.988 31.823 -0.093 0.000 1.007 104 V HN 0.196 nan 8.190 nan 0.000 0.437 105 V N 5.177 125.029 119.914 -0.104 0.000 2.378 105 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 105 V C 0.015 176.035 176.094 -0.124 0.000 1.016 105 V CA -0.433 61.806 62.300 -0.102 0.000 0.840 105 V CB 1.331 33.094 31.823 -0.101 0.000 0.994 105 V HN 0.822 nan 8.190 nan 0.000 0.431 106 L N 4.590 125.747 121.223 -0.109 0.000 2.331 106 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 106 L C 0.725 177.512 176.870 -0.139 0.000 1.106 106 L CA -0.507 54.260 54.840 -0.122 0.000 0.824 106 L CB 0.791 42.793 42.059 -0.096 0.000 1.142 106 L HN 0.608 nan 8.230 nan 0.000 0.443 107 R N 3.642 124.039 120.500 -0.172 0.000 2.458 107 R HA 0.142 4.482 4.340 -0.000 0.000 0.303 107 R C 0.112 176.285 176.300 -0.211 0.000 1.013 107 R CA 0.511 56.473 56.100 -0.229 0.000 1.026 107 R CB 0.596 30.717 30.300 -0.298 0.000 0.948 107 R HN 0.674 nan 8.270 nan 0.000 0.417 108 A N 3.355 126.056 122.820 -0.198 0.000 2.594 108 A HA 0.284 4.604 4.320 -0.000 0.000 0.287 108 A C -0.430 177.063 177.584 -0.151 0.000 1.227 108 A CA 0.134 52.083 52.037 -0.146 0.000 0.952 108 A CB -0.130 18.810 19.000 -0.101 0.000 1.161 108 A HN 0.788 nan 8.150 nan 0.000 0.524 109 S N -1.968 113.589 115.700 -0.238 0.000 2.667 109 S HA 0.960 5.430 4.470 -0.000 0.000 0.292 109 S C 0.061 174.539 174.600 -0.204 0.000 1.126 109 S CA -0.192 57.903 58.200 -0.176 0.000 0.881 109 S CB 1.858 64.983 63.200 -0.125 0.000 1.132 109 S HN 1.624 nan 8.310 nan 0.000 0.492 110 G N -0.665 108.133 108.800 -0.002 0.000 2.404 110 G HA2 0.591 4.551 3.960 -0.000 0.000 0.253 110 G HA3 0.591 4.551 3.960 -0.000 0.000 0.253 110 G C 0.040 175.016 174.900 0.127 0.000 1.253 110 G CA 0.403 45.610 45.100 0.178 0.000 0.917 110 G HN 2.167 nan 8.290 nan 0.000 0.480 111 A N -1.066 121.834 122.820 0.133 0.000 3.080 111 A HA -0.069 4.251 4.320 -0.000 0.000 0.254 111 A C 0.467 178.074 177.584 0.038 0.000 1.277 111 A CA 2.073 54.148 52.037 0.063 0.000 1.065 111 A CB -2.482 16.527 19.000 0.015 0.000 1.160 111 A HN 2.522 nan 8.150 nan 0.000 0.886 112 N N -0.061 118.688 118.700 0.083 0.000 2.531 112 N HA 0.835 5.574 4.740 -0.000 0.000 0.290 112 N C -0.384 175.196 175.510 0.117 0.000 1.257 112 N CA 0.134 53.205 53.050 0.035 0.000 0.863 112 N CB 1.584 40.040 38.487 -0.052 0.000 1.320 112 N HN 1.338 nan 8.380 nan 0.000 0.538 113 S N -1.982 113.786 115.700 0.113 0.000 2.615 113 S HA 0.331 4.800 4.470 -0.000 0.000 0.269 113 S C 0.772 175.486 174.600 0.190 0.000 1.161 113 S CA -0.827 57.481 58.200 0.181 0.000 0.817 113 S CB 0.036 63.296 63.200 0.099 0.000 1.131 113 S HN 0.655 nan 8.310 nan 0.000 0.467 114 I N -0.726 119.953 120.570 0.182 0.000 3.334 114 I HA 0.182 4.352 4.170 -0.000 0.000 0.282 114 I C 0.941 177.105 176.117 0.078 0.000 1.313 114 I CA 0.752 62.137 61.300 0.141 0.000 1.396 114 I CB -0.616 37.430 38.000 0.076 0.000 1.054 114 I HN 0.522 nan 8.210 nan 0.000 0.495 115 L N 0.958 122.218 121.223 0.062 0.000 2.607 115 L HA 0.444 4.784 4.340 -0.000 0.000 0.228 115 L C 1.127 178.019 176.870 0.035 0.000 1.123 115 L CA 0.053 54.917 54.840 0.041 0.000 0.890 115 L CB -0.155 41.923 42.059 0.031 0.000 1.103 115 L HN 0.437 nan 8.230 nan 0.000 0.468 116 A N -0.403 122.439 122.820 0.037 0.000 2.681 116 A HA 0.475 4.794 4.320 -0.000 0.000 0.278 116 A C -0.907 176.686 177.584 0.014 0.000 1.272 116 A CA -0.441 51.610 52.037 0.023 0.000 0.750 116 A CB 0.610 19.617 19.000 0.013 0.000 1.351 116 A HN 0.008 nan 8.150 nan 0.000 0.514 117 E N -0.018 120.188 120.200 0.010 0.000 2.328 117 E HA 0.174 4.523 4.350 -0.000 0.000 0.265 117 E C 0.573 177.121 176.600 -0.087 0.000 1.057 117 E CA -0.069 56.333 56.400 0.004 0.000 0.916 117 E CB 0.474 30.242 29.700 0.113 0.000 0.993 117 E HN 0.600 nan 8.360 nan 0.000 0.446 118 L N 4.003 125.152 121.223 -0.123 0.000 2.131 118 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 118 L C 1.728 178.280 176.870 -0.530 0.000 1.092 118 L CA 2.242 56.941 54.840 -0.236 0.000 0.759 118 L CB -0.389 41.577 42.059 -0.155 0.000 0.903 118 L HN 0.656 nan 8.230 nan 0.000 0.435 119 S N -1.462 113.865 115.700 -0.621 0.000 2.650 119 S HA 0.025 4.495 4.470 -0.000 0.000 0.219 119 S C 1.030 175.384 174.600 -0.410 0.000 0.960 119 S CA -0.034 57.532 58.200 -1.057 0.000 0.925 119 S CB -0.906 61.884 63.200 -0.683 0.000 0.775 119 S HN 0.504 nan 8.310 nan 0.000 0.525 120 N N 2.877 121.344 118.700 -0.388 0.000 3.188 120 N HA 0.186 4.926 4.740 -0.000 0.000 0.279 120 N C -0.866 174.463 175.510 -0.302 0.000 1.213 120 N CA -0.078 52.602 53.050 -0.618 0.000 1.138 120 N CB -0.087 37.917 38.487 -0.806 0.000 1.417 120 N HN 0.529 nan 8.380 nan 0.000 0.526 121 E N 0.184 120.311 120.200 -0.122 0.000 2.214 121 E HA 0.667 5.017 4.350 -0.000 0.000 0.274 121 E C -0.767 175.827 176.600 -0.009 0.000 0.977 121 E CA -0.932 55.469 56.400 0.002 0.000 0.827 121 E CB 1.663 31.448 29.700 0.142 0.000 1.130 121 E HN 0.450 nan 8.360 nan 0.000 0.394 122 A N 1.753 124.570 122.820 -0.005 0.000 2.387 122 A HA 0.533 4.853 4.320 -0.000 0.000 0.303 122 A C -0.557 177.021 177.584 -0.010 0.000 1.145 122 A CA -0.691 51.341 52.037 -0.007 0.000 0.801 122 A CB 1.033 20.025 19.000 -0.014 0.000 1.342 122 A HN 0.385 nan 8.150 nan 0.000 0.440 123 V N 0.807 120.712 119.914 -0.015 0.000 2.585 123 V HA 0.323 4.443 4.120 -0.000 0.000 0.296 123 V C 1.245 177.322 176.094 -0.028 0.000 1.035 123 V CA 1.013 63.296 62.300 -0.028 0.000 1.084 123 V CB 0.838 32.646 31.823 -0.026 0.000 0.953 123 V HN 1.131 nan 8.190 nan 0.000 0.483 124 A N 5.516 128.309 122.820 -0.045 0.000 2.343 124 A HA 0.599 4.918 4.320 -0.000 0.000 0.223 124 A C 0.161 177.724 177.584 -0.035 0.000 1.214 124 A CA 0.216 52.231 52.037 -0.038 0.000 0.900 124 A CB 0.052 19.017 19.000 -0.057 0.000 0.942 124 A HN 0.972 nan 8.150 nan 0.000 0.507 125 L N -2.755 118.444 121.223 -0.041 0.000 2.549 125 L HA 0.652 4.992 4.340 -0.000 0.000 0.259 125 L C -0.346 176.506 176.870 -0.030 0.000 0.934 125 L CA -0.692 54.128 54.840 -0.033 0.000 0.865 125 L CB 0.883 42.918 42.059 -0.040 0.000 1.352 125 L HN 0.100 nan 8.230 nan 0.000 0.410 126 S N 2.093 117.780 115.700 -0.022 0.000 2.579 126 S HA 0.303 4.773 4.470 -0.000 0.000 0.275 126 S C 1.091 175.679 174.600 -0.021 0.000 1.345 126 S CA 0.026 58.215 58.200 -0.019 0.000 1.031 126 S CB 0.799 63.992 63.200 -0.013 0.000 0.892 126 S HN 0.933 nan 8.310 nan 0.000 0.529 127 M N 1.528 121.117 119.600 -0.019 0.000 2.159 127 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 127 M C 1.479 177.770 176.300 -0.015 0.000 1.063 127 M CA 1.973 57.262 55.300 -0.018 0.000 1.110 127 M CB -1.324 31.266 32.600 -0.016 0.000 1.374 127 M HN 0.981 nan 8.290 nan 0.000 0.411 128 D N -0.203 120.190 120.400 -0.012 0.000 2.154 128 D HA -0.263 4.377 4.640 -0.000 0.000 0.190 128 D C 1.605 177.899 176.300 -0.011 0.000 1.003 128 D CA 2.132 56.126 54.000 -0.009 0.000 0.849 128 D CB -0.334 40.462 40.800 -0.008 0.000 0.942 128 D HN 0.513 nan 8.370 nan 0.000 0.446 129 D N -1.312 119.080 120.400 -0.013 0.000 2.277 129 D HA 0.075 4.715 4.640 -0.000 0.000 0.208 129 D C 1.852 178.141 176.300 -0.019 0.000 0.962 129 D CA 1.078 55.070 54.000 -0.014 0.000 0.865 129 D CB -0.260 40.531 40.800 -0.015 0.000 0.939 129 D HN 0.289 nan 8.370 nan 0.000 0.510 130 A N -0.219 122.588 122.820 -0.022 0.000 1.898 130 A HA -0.107 4.212 4.320 -0.000 0.000 0.216 130 A C 2.421 179.993 177.584 -0.020 0.000 1.181 130 A CA 1.332 53.353 52.037 -0.027 0.000 0.620 130 A CB -0.712 18.270 19.000 -0.031 0.000 0.819 130 A HN 0.179 nan 8.150 nan 0.000 0.442 131 V N -0.036 119.870 119.914 -0.014 0.000 2.427 131 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 131 V C 2.613 178.702 176.094 -0.008 0.000 1.051 131 V CA 2.149 64.444 62.300 -0.008 0.000 1.048 131 V CB -0.799 31.021 31.823 -0.005 0.000 0.666 131 V HN 0.655 nan 8.190 nan 0.000 0.456 132 R N -0.105 120.390 120.500 -0.009 0.000 2.096 132 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 132 R C 1.954 178.248 176.300 -0.010 0.000 1.127 132 R CA 1.466 57.561 56.100 -0.008 0.000 0.968 132 R CB -0.181 30.114 30.300 -0.007 0.000 0.861 132 R HN 0.448 nan 8.270 nan 0.000 0.440 133 L N 0.754 121.969 121.223 -0.015 0.000 2.591 133 L HA 0.050 4.390 4.340 -0.000 0.000 0.228 133 L C 0.286 177.144 176.870 -0.020 0.000 1.133 133 L CA -0.002 54.827 54.840 -0.019 0.000 0.880 133 L CB -0.217 41.827 42.059 -0.026 0.000 1.033 133 L HN 0.340 nan 8.230 nan 0.000 0.450 134 N N -0.035 118.656 118.700 -0.014 0.000 2.754 134 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 134 N C -0.122 175.376 175.510 -0.019 0.000 1.093 134 N CA 0.599 53.642 53.050 -0.011 0.000 0.699 134 N CB -1.117 37.365 38.487 -0.009 0.000 1.016 134 N HN 0.178 nan 8.380 nan 0.000 0.552 135 S N -0.637 115.047 115.700 -0.026 0.000 2.573 135 S HA 0.078 4.548 4.470 -0.000 0.000 0.277 135 S C 1.507 176.090 174.600 -0.028 0.000 1.346 135 S CA -0.027 58.152 58.200 -0.035 0.000 1.034 135 S CB 0.965 64.141 63.200 -0.040 0.000 0.879 135 S HN 0.479 nan 8.310 nan 0.000 0.528 136 C N 1.661 120.939 119.300 -0.037 0.000 2.533 136 C HA 0.577 5.037 4.460 -0.000 0.000 0.272 136 C C 1.178 176.151 174.990 -0.028 0.000 1.371 136 C CA 0.267 59.266 59.018 -0.031 0.000 1.758 136 C CB -1.415 26.300 27.740 -0.043 0.000 1.972 136 C HN 0.900 nan 8.230 nan 0.000 0.522 137 A N -0.330 122.467 122.820 -0.038 0.000 2.586 137 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 137 A C -1.194 176.360 177.584 -0.049 0.000 1.062 137 A CA -0.171 51.846 52.037 -0.034 0.000 0.666 137 A CB 0.566 19.550 19.000 -0.026 0.000 1.281 137 A HN 0.637 nan 8.150 nan 0.000 0.421 138 V N -1.621 118.265 119.914 -0.047 0.000 2.628 138 V HA 0.983 5.103 4.120 -0.000 0.000 0.306 138 V C 0.045 176.100 176.094 -0.066 0.000 1.045 138 V CA -0.182 62.081 62.300 -0.061 0.000 0.905 138 V CB 1.082 32.872 31.823 -0.054 0.000 0.997 138 V HN 2.278 nan 8.190 nan 0.000 0.436 139 A N 3.180 125.947 122.820 -0.090 0.000 2.365 139 A HA 1.067 5.386 4.320 -0.000 0.000 0.318 139 A C -0.122 177.391 177.584 -0.118 0.000 1.091 139 A CA -0.170 51.810 52.037 -0.095 0.000 0.763 139 A CB 1.670 20.608 19.000 -0.104 0.000 1.248 139 A HN 2.433 nan 8.150 nan 0.000 0.442 140 A N 1.425 124.182 122.820 -0.104 0.000 2.572 140 A HA 0.707 5.026 4.320 -0.000 0.000 0.295 140 A C -1.169 176.349 177.584 -0.110 0.000 1.072 140 A CA -0.637 51.333 52.037 -0.111 0.000 0.691 140 A CB 1.193 20.143 19.000 -0.082 0.000 1.291 140 A HN 0.721 nan 8.150 nan 0.000 0.404 141 Q N 0.439 120.164 119.800 -0.125 0.000 2.259 141 Q HA 0.434 4.774 4.340 -0.000 0.000 0.249 141 Q C -0.591 175.253 176.000 -0.259 0.000 0.914 141 Q CA -0.345 55.311 55.803 -0.245 0.000 0.904 141 Q CB 2.033 30.527 28.738 -0.406 0.000 1.213 141 Q HN 0.680 nan 8.270 nan 0.000 0.428 142 V N 3.650 123.392 119.914 -0.286 0.000 2.513 142 V HA 0.340 4.460 4.120 -0.000 0.000 0.299 142 V C -1.481 174.457 176.094 -0.260 0.000 1.035 142 V CA -0.478 61.718 62.300 -0.173 0.000 0.889 142 V CB 0.874 32.656 31.823 -0.068 0.000 0.988 142 V HN 0.702 nan 8.190 nan 0.000 0.440 143 Y N 6.709 127.068 120.300 0.099 0.000 2.726 143 Y HA 0.476 5.026 4.550 -0.000 0.000 0.367 143 Y C 0.420 176.402 175.900 0.136 0.000 1.038 143 Y CA -1.023 57.155 58.100 0.130 0.000 1.174 143 Y CB 0.376 38.906 38.460 0.118 0.000 1.265 143 Y HN 0.383 nan 8.280 nan 0.000 0.622 144 I N 1.397 122.108 120.570 0.236 0.000 2.668 144 I HA 0.072 4.242 4.170 -0.000 0.000 0.285 144 I C 1.388 177.673 176.117 0.280 0.000 1.168 144 I CA 0.884 62.296 61.300 0.187 0.000 1.424 144 I CB 0.024 38.048 38.000 0.040 0.000 1.377 144 I HN 0.831 nan 8.210 nan 0.000 0.560 145 G N 4.591 113.507 108.800 0.193 0.000 2.195 145 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.246 145 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.246 145 G C 0.444 175.408 174.900 0.106 0.000 0.984 145 G CA 0.239 45.432 45.100 0.155 0.000 0.633 145 G HN 0.581 nan 8.290 nan 0.000 0.525 146 S N -0.556 115.226 115.700 0.138 0.000 2.707 146 S HA 0.512 4.981 4.470 -0.000 0.000 0.276 146 S C 1.152 175.767 174.600 0.026 0.000 1.179 146 S CA 0.210 58.457 58.200 0.078 0.000 0.992 146 S CB 1.904 65.159 63.200 0.091 0.000 1.030 146 S HN 0.392 nan 8.310 nan 0.000 0.554 147 E N -0.210 119.964 120.200 -0.044 0.000 2.077 147 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 147 E C -0.105 176.313 176.600 -0.303 0.000 0.989 147 E CA 1.415 57.697 56.400 -0.196 0.000 0.800 147 E CB -0.069 29.463 29.700 -0.281 0.000 0.746 147 E HN 0.703 nan 8.360 nan 0.000 0.452 148 Y N 0.707 121.008 120.300 0.002 0.000 2.811 148 Y HA 0.143 4.693 4.550 -0.000 0.000 0.330 148 Y C 1.522 177.488 175.900 0.110 0.000 1.081 148 Y CA -0.139 57.986 58.100 0.041 0.000 1.408 148 Y CB 0.080 38.540 38.460 0.001 0.000 1.235 148 Y HN 0.150 nan 8.280 nan 0.000 0.529 149 E N 0.274 120.594 120.200 0.199 0.000 2.049 149 E HA -0.365 3.985 4.350 -0.000 0.000 0.198 149 E C 1.753 178.475 176.600 0.204 0.000 1.007 149 E CA 2.025 58.551 56.400 0.211 0.000 0.809 149 E CB -0.095 29.698 29.700 0.155 0.000 0.749 149 E HN 0.708 nan 8.360 nan 0.000 0.450 150 H N 0.033 119.157 119.070 0.090 0.000 2.319 150 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 150 H C 2.200 177.583 175.328 0.092 0.000 1.097 150 H CA 2.521 58.612 56.048 0.072 0.000 1.285 150 H CB -0.175 29.616 29.762 0.049 0.000 1.368 150 H HN 0.136 nan 8.280 nan 0.000 0.495 151 Q N 0.415 120.327 119.800 0.187 0.000 2.084 151 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 151 Q C 2.632 178.673 176.000 0.067 0.000 0.978 151 Q CA 2.193 58.065 55.803 0.115 0.000 0.844 151 Q CB -0.616 28.249 28.738 0.212 0.000 0.898 151 Q HN 0.609 nan 8.270 nan 0.000 0.426 152 S N -0.611 115.174 115.700 0.140 0.000 2.383 152 S HA -0.148 4.321 4.470 -0.000 0.000 0.229 152 S C 2.003 176.626 174.600 0.038 0.000 1.030 152 S CA 1.360 59.640 58.200 0.133 0.000 1.002 152 S CB -0.633 62.725 63.200 0.264 0.000 0.829 152 S HN 0.459 nan 8.310 nan 0.000 0.467 153 I N 1.715 122.289 120.570 0.006 0.000 2.315 153 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 153 I C 2.609 178.679 176.117 -0.079 0.000 1.117 153 I CA 1.161 62.436 61.300 -0.042 0.000 1.404 153 I CB -0.254 37.716 38.000 -0.050 0.000 1.071 153 I HN 0.265 nan 8.210 nan 0.000 0.419 154 K N 0.690 121.013 120.400 -0.128 0.000 2.147 154 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 154 K C 1.795 178.361 176.600 -0.057 0.000 1.049 154 K CA 1.268 57.486 56.287 -0.115 0.000 0.936 154 K CB -0.277 32.137 32.500 -0.143 0.000 0.722 154 K HN 0.296 nan 8.250 nan 0.000 0.446 155 N N 1.100 119.779 118.700 -0.035 0.000 2.149 155 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 155 N C 1.653 177.143 175.510 -0.033 0.000 1.019 155 N CA 1.029 54.064 53.050 -0.025 0.000 0.857 155 N CB -0.159 38.322 38.487 -0.010 0.000 0.997 155 N HN 0.098 nan 8.380 nan 0.000 0.426 156 I N 1.187 121.735 120.570 -0.036 0.000 2.202 156 I HA -0.128 4.041 4.170 -0.000 0.000 0.242 156 I C 2.199 178.295 176.117 -0.036 0.000 1.091 156 I CA 0.638 61.916 61.300 -0.038 0.000 1.368 156 I CB -0.978 36.999 38.000 -0.038 0.000 1.058 156 I HN 0.066 nan 8.210 nan 0.000 0.410 157 I N 0.480 121.026 120.570 -0.040 0.000 2.208 157 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 157 I C 2.723 178.822 176.117 -0.029 0.000 1.097 157 I CA 1.509 62.787 61.300 -0.036 0.000 1.363 157 I CB -0.347 37.627 38.000 -0.044 0.000 1.051 157 I HN 0.368 nan 8.210 nan 0.000 0.413 158 Q N 1.112 120.894 119.800 -0.030 0.000 2.079 158 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 158 Q C 2.368 178.354 176.000 -0.023 0.000 0.974 158 Q CA 1.419 57.207 55.803 -0.024 0.000 0.840 158 Q CB -0.000 28.725 28.738 -0.022 0.000 0.898 158 Q HN 0.510 nan 8.270 nan 0.000 0.430 159 L N -0.027 121.179 121.223 -0.027 0.000 2.056 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 159 L C 2.435 179.291 176.870 -0.024 0.000 1.078 159 L CA 0.690 55.513 54.840 -0.028 0.000 0.749 159 L CB -0.366 41.672 42.059 -0.035 0.000 0.901 159 L HN 0.127 nan 8.230 nan 0.000 0.433 160 V N -0.329 119.571 119.914 -0.023 0.000 2.295 160 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 160 V C 2.170 178.255 176.094 -0.016 0.000 1.049 160 V CA 1.869 64.158 62.300 -0.019 0.000 1.024 160 V CB -0.553 31.258 31.823 -0.020 0.000 0.648 160 V HN 0.418 nan 8.190 nan 0.000 0.447 161 D N 0.618 121.008 120.400 -0.016 0.000 2.126 161 D HA -0.218 4.422 4.640 -0.000 0.000 0.190 161 D C 2.188 178.481 176.300 -0.012 0.000 1.001 161 D CA 2.051 56.043 54.000 -0.013 0.000 0.841 161 D CB -0.356 40.437 40.800 -0.013 0.000 0.949 161 D HN 0.469 nan 8.370 nan 0.000 0.446 162 A N 0.434 123.246 122.820 -0.013 0.000 1.929 162 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 162 A C 2.374 179.951 177.584 -0.011 0.000 1.176 162 A CA 1.907 53.937 52.037 -0.012 0.000 0.628 162 A CB -0.878 18.113 19.000 -0.014 0.000 0.816 162 A HN 0.309 nan 8.150 nan 0.000 0.444 163 G N -1.061 107.731 108.800 -0.013 0.000 2.443 163 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 163 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 163 G C 1.405 176.300 174.900 -0.008 0.000 1.131 163 G CA 1.079 46.172 45.100 -0.011 0.000 0.775 163 G HN 0.314 nan 8.290 nan 0.000 0.547 164 M N 0.643 120.238 119.600 -0.008 0.000 2.296 164 M HA 0.054 4.533 4.480 -0.000 0.000 0.265 164 M C 2.236 178.534 176.300 -0.003 0.000 1.064 164 M CA 0.882 56.178 55.300 -0.006 0.000 1.109 164 M CB -0.692 31.904 32.600 -0.008 0.000 1.396 164 M HN 0.225 nan 8.290 nan 0.000 0.430 165 K N -0.815 119.582 120.400 -0.004 0.000 2.283 165 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 165 K C 1.672 178.273 176.600 0.001 0.000 1.048 165 K CA 0.797 57.083 56.287 -0.002 0.000 0.948 165 K CB 0.282 32.780 32.500 -0.003 0.000 0.742 165 K HN 0.167 nan 8.250 nan 0.000 0.458 166 V N -0.779 119.136 119.914 0.002 0.000 3.548 166 V HA 0.139 4.259 4.120 -0.000 0.000 0.279 166 V C 0.745 176.845 176.094 0.011 0.000 1.446 166 V CA 0.602 62.905 62.300 0.005 0.000 1.023 166 V CB 1.068 32.892 31.823 0.001 0.000 0.820 166 V HN 0.495 nan 8.190 nan 0.000 0.438 167 G N 1.254 110.059 108.800 0.007 0.000 2.137 167 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.237 167 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.237 167 G C -0.065 174.836 174.900 0.002 0.000 1.002 167 G CA 0.453 45.558 45.100 0.008 0.000 0.702 167 G HN 0.392 nan 8.290 nan 0.000 0.515 168 M N 1.659 121.258 119.600 -0.002 0.000 2.080 168 M HA 0.586 5.066 4.480 -0.000 0.000 0.350 168 M C -2.225 174.071 176.300 -0.007 0.000 1.173 168 M CA -2.605 52.691 55.300 -0.006 0.000 1.052 168 M CB 1.085 33.679 32.600 -0.010 0.000 1.577 168 M HN -0.052 nan 8.290 nan 0.000 0.455 169 P HA 0.173 nan 4.420 nan 0.000 0.269 169 P C -1.062 176.236 177.300 -0.003 0.000 1.209 169 P CA -0.120 62.983 63.100 0.005 0.000 0.776 169 P CB 0.473 32.189 31.700 0.027 0.000 0.876 170 T N 3.091 117.642 114.554 -0.005 0.000 2.823 170 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 170 T C -0.199 174.494 174.700 -0.010 0.000 0.998 170 T CA -0.453 61.638 62.100 -0.016 0.000 0.994 170 T CB 0.717 69.572 68.868 -0.022 0.000 0.960 170 T HN 0.360 nan 8.240 nan 0.000 0.448 171 M N 3.316 122.903 119.600 -0.022 0.000 2.167 171 M HA 0.695 5.175 4.480 -0.000 0.000 0.333 171 M C -0.801 175.476 176.300 -0.038 0.000 1.030 171 M CA -0.788 54.501 55.300 -0.018 0.000 0.963 171 M CB 0.701 33.291 32.600 -0.018 0.000 1.589 171 M HN 0.681 nan 8.290 nan 0.000 0.431 172 A N 5.105 127.904 122.820 -0.035 0.000 2.290 172 A HA 0.657 4.977 4.320 -0.000 0.000 0.310 172 A C -0.901 176.650 177.584 -0.055 0.000 1.202 172 A CA -0.615 51.392 52.037 -0.049 0.000 0.837 172 A CB 0.682 19.657 19.000 -0.043 0.000 1.139 172 A HN 0.676 nan 8.150 nan 0.000 0.509 173 V N 2.818 122.686 119.914 -0.076 0.000 2.370 173 V HA 0.374 4.494 4.120 -0.000 0.000 0.283 173 V C 0.695 176.743 176.094 -0.076 0.000 1.023 173 V CA -0.222 62.030 62.300 -0.081 0.000 0.857 173 V CB 1.413 33.184 31.823 -0.087 0.000 0.985 173 V HN 0.977 nan 8.190 nan 0.000 0.443 174 T N 1.657 116.209 114.554 -0.004 0.000 2.987 174 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 174 T C 0.513 175.348 174.700 0.225 0.000 0.981 174 T CA -0.191 61.977 62.100 0.113 0.000 1.031 174 T CB 0.268 69.302 68.868 0.277 0.000 0.976 174 T HN 0.857 nan 8.240 nan 0.000 0.612 175 G N 2.438 111.241 108.800 0.006 0.000 2.395 175 G HA2 0.553 4.513 3.960 -0.000 0.000 0.283 175 G HA3 0.553 4.513 3.960 -0.000 0.000 0.283 175 G C -0.370 174.711 174.900 0.301 0.000 1.178 175 G CA -0.646 44.505 45.100 0.084 0.000 0.837 175 G HN 0.721 nan 8.290 nan 0.000 0.518 182 R N 4.682 125.067 120.500 -0.192 0.000 2.666 182 R HA 0.505 4.845 4.340 -0.000 0.000 0.275 182 R C -0.612 175.723 176.300 0.059 0.000 1.266 182 R CA -0.578 55.433 56.100 -0.148 0.000 1.401 182 R CB 0.426 30.818 30.300 0.153 0.000 1.145 182 R HN 0.806 nan 8.270 nan 0.000 0.581 183 D N -0.496 119.895 120.400 -0.016 0.000 2.506 183 D HA -0.018 4.622 4.640 -0.000 0.000 0.254 183 D C 0.604 177.021 176.300 0.195 0.000 1.089 183 D CA -0.793 53.268 54.000 0.101 0.000 1.050 183 D CB 0.803 41.628 40.800 0.042 0.000 1.221 183 D HN 0.054 nan 8.370 nan 0.000 0.589 184 Q N 0.363 120.264 119.800 0.168 0.000 2.050 184 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 184 Q C 2.010 178.082 176.000 0.119 0.000 0.980 184 Q CA 1.811 57.716 55.803 0.170 0.000 0.840 184 Q CB -0.117 28.678 28.738 0.095 0.000 0.898 184 Q HN 0.704 nan 8.270 nan 0.000 0.424 185 R N -0.970 119.574 120.500 0.074 0.000 2.120 185 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 185 R C 2.239 178.553 176.300 0.024 0.000 1.123 185 R CA 1.561 57.684 56.100 0.039 0.000 0.975 185 R CB -1.121 29.197 30.300 0.030 0.000 0.866 185 R HN 0.319 nan 8.270 nan 0.000 0.446 186 Y N 1.239 121.478 120.300 -0.102 0.000 2.133 186 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 186 Y C 1.764 177.562 175.900 -0.170 0.000 1.134 186 Y CA 1.416 59.395 58.100 -0.201 0.000 1.133 186 Y CB -0.366 37.864 38.460 -0.384 0.000 0.987 186 Y HN -0.089 nan 8.280 nan 0.000 0.502 187 F N 0.079 120.035 119.950 0.010 0.000 2.269 187 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 187 F C 2.656 178.372 175.800 -0.140 0.000 1.082 187 F CA 1.501 59.458 58.000 -0.072 0.000 1.360 187 F CB -1.067 38.006 39.000 0.122 0.000 1.041 187 F HN 0.013 nan 8.300 nan 0.000 0.512 188 S N 0.241 115.967 115.700 0.044 0.000 2.356 188 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 188 S C 2.060 176.612 174.600 -0.081 0.000 1.032 188 S CA 1.118 59.303 58.200 -0.025 0.000 1.005 188 S CB -0.619 62.566 63.200 -0.024 0.000 0.867 188 S HN 0.283 nan 8.310 nan 0.000 0.449 189 L N 1.885 123.022 121.223 -0.142 0.000 1.989 189 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 189 L C 2.348 179.106 176.870 -0.187 0.000 1.071 189 L CA 2.166 56.905 54.840 -0.168 0.000 0.749 189 L CB -1.141 40.790 42.059 -0.214 0.000 0.890 189 L HN 0.247 nan 8.230 nan 0.000 0.431 190 A N -1.283 121.359 122.820 -0.297 0.000 1.873 190 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 190 A C 2.342 179.876 177.584 -0.083 0.000 1.186 190 A CA 2.470 54.379 52.037 -0.214 0.000 0.616 190 A CB -1.387 17.450 19.000 -0.272 0.000 0.823 190 A HN 0.633 nan 8.150 nan 0.000 0.442 191 T N -1.989 112.539 114.554 -0.043 0.000 2.777 191 T HA -0.170 4.180 4.350 -0.000 0.000 0.266 191 T C 1.978 176.649 174.700 -0.049 0.000 1.040 191 T CA 1.544 63.625 62.100 -0.030 0.000 1.141 191 T CB -0.282 68.570 68.868 -0.026 0.000 0.868 191 T HN 0.366 nan 8.240 nan 0.000 0.444 192 R N 1.410 121.876 120.500 -0.058 0.000 2.075 192 R HA 0.193 4.533 4.340 -0.000 0.000 0.232 192 R C 2.352 178.623 176.300 -0.048 0.000 1.126 192 R CA 1.218 57.286 56.100 -0.054 0.000 0.963 192 R CB -1.075 29.192 30.300 -0.055 0.000 0.858 192 R HN 0.568 nan 8.270 nan 0.000 0.435 193 I N 0.379 120.918 120.570 -0.052 0.000 2.163 193 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 193 I C 2.288 178.383 176.117 -0.037 0.000 1.085 193 I CA 1.525 62.800 61.300 -0.042 0.000 1.347 193 I CB -0.553 37.421 38.000 -0.044 0.000 1.044 193 I HN 0.331 nan 8.210 nan 0.000 0.408 194 A N 0.725 123.521 122.820 -0.039 0.000 1.908 194 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 194 A C 2.534 180.098 177.584 -0.034 0.000 1.181 194 A CA 2.006 54.022 52.037 -0.035 0.000 0.627 194 A CB -0.838 18.140 19.000 -0.036 0.000 0.818 194 A HN 0.462 nan 8.150 nan 0.000 0.445 195 A N -0.559 122.239 122.820 -0.036 0.000 1.902 195 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 195 A C 1.953 179.518 177.584 -0.032 0.000 1.181 195 A CA 2.013 54.029 52.037 -0.035 0.000 0.623 195 A CB -0.495 18.480 19.000 -0.042 0.000 0.818 195 A HN 0.556 nan 8.150 nan 0.000 0.443 196 E N -0.794 119.387 120.200 -0.032 0.000 2.110 196 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 196 E C 1.965 178.550 176.600 -0.024 0.000 0.988 196 E CA 1.489 57.872 56.400 -0.027 0.000 0.804 196 E CB -0.175 29.508 29.700 -0.027 0.000 0.745 196 E HN 0.440 nan 8.360 nan 0.000 0.458 197 M N -1.752 117.833 119.600 -0.025 0.000 2.296 197 M HA 0.100 4.580 4.480 -0.000 0.000 0.265 197 M C 1.585 177.871 176.300 -0.023 0.000 1.064 197 M CA 1.597 56.882 55.300 -0.024 0.000 1.109 197 M CB 0.012 32.596 32.600 -0.028 0.000 1.396 197 M HN 0.381 nan 8.290 nan 0.000 0.430 198 G N -1.272 107.514 108.800 -0.023 0.000 2.613 198 G HA2 0.033 3.993 3.960 -0.000 0.000 0.199 198 G HA3 0.033 3.993 3.960 -0.000 0.000 0.199 198 G C 0.251 175.139 174.900 -0.020 0.000 0.991 198 G CA -0.128 44.959 45.100 -0.021 0.000 0.756 198 G HN 0.690 nan 8.290 nan 0.000 0.515 199 A N 0.294 123.101 122.820 -0.022 0.000 2.546 199 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 199 A C 1.209 178.785 177.584 -0.014 0.000 1.063 199 A CA 1.205 53.230 52.037 -0.019 0.000 0.757 199 A CB 0.373 19.359 19.000 -0.023 0.000 0.991 199 A HN 0.360 nan 8.150 nan 0.000 0.503 200 Q N 0.981 120.779 119.800 -0.003 0.000 2.376 200 Q HA 0.296 4.636 4.340 -0.000 0.000 0.206 200 Q C -0.215 175.792 176.000 0.013 0.000 0.921 200 Q CA 0.941 56.745 55.803 0.003 0.000 0.911 200 Q CB 0.206 28.954 28.738 0.017 0.000 1.032 200 Q HN 0.791 nan 8.270 nan 0.000 0.510 201 I N 0.526 121.114 120.570 0.031 0.000 2.608 201 I HA 0.345 4.515 4.170 -0.000 0.000 0.295 201 I C -0.893 175.237 176.117 0.022 0.000 1.049 201 I CA -1.011 60.325 61.300 0.060 0.000 1.063 201 I CB 2.028 40.116 38.000 0.147 0.000 1.248 201 I HN -0.105 nan 8.210 nan 0.000 0.424 202 I N 4.825 125.403 120.570 0.014 0.000 2.509 202 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 202 I C -0.339 175.773 176.117 -0.008 0.000 1.020 202 I CA -0.692 60.602 61.300 -0.010 0.000 1.088 202 I CB 1.845 39.828 38.000 -0.027 0.000 1.267 202 I HN 0.590 nan 8.210 nan 0.000 0.430 203 K N 4.021 124.400 120.400 -0.035 0.000 2.413 203 K HA 0.647 4.966 4.320 -0.000 0.000 0.257 203 K C -0.927 175.597 176.600 -0.126 0.000 0.946 203 K CA -0.144 56.102 56.287 -0.068 0.000 0.823 203 K CB 2.177 34.629 32.500 -0.080 0.000 1.109 203 K HN 0.784 nan 8.250 nan 0.000 0.427 204 T N 1.906 116.360 114.554 -0.166 0.000 2.669 204 T HA 0.461 4.810 4.350 -0.000 0.000 0.283 204 T C -1.557 172.892 174.700 -0.418 0.000 1.019 204 T CA -0.470 61.473 62.100 -0.261 0.000 1.039 204 T CB 0.427 69.197 68.868 -0.164 0.000 1.374 204 T HN 0.409 nan 8.240 nan 0.000 0.523 205 Y N 0.248 120.298 120.300 -0.416 0.000 2.457 205 Y HA 0.577 5.126 4.550 -0.000 0.000 0.333 205 Y C -0.330 175.458 175.900 -0.186 0.000 1.119 205 Y CA -0.716 57.216 58.100 -0.280 0.000 1.143 205 Y CB 0.945 39.222 38.460 -0.306 0.000 1.230 205 Y HN 0.623 nan 8.280 nan 0.000 0.469 206 Y N 1.362 121.638 120.300 -0.041 0.000 2.346 206 Y HA 0.514 5.064 4.550 -0.000 0.000 0.330 206 Y C -0.839 175.049 175.900 -0.020 0.000 1.178 206 Y CA -0.548 57.406 58.100 -0.242 0.000 1.331 206 Y CB 0.589 38.810 38.460 -0.398 0.000 1.253 206 Y HN 0.341 nan 8.280 nan 0.000 0.529 207 V N 6.324 125.737 119.914 -0.835 0.000 2.680 207 V HA 0.174 4.294 4.120 -0.000 0.000 0.309 207 V C 0.642 176.331 176.094 -0.676 0.000 1.052 207 V CA -0.819 61.224 62.300 -0.428 0.000 0.908 207 V CB 1.907 33.735 31.823 0.008 0.000 1.001 207 V HN 0.876 nan 8.190 nan 0.000 0.431 208 E N 2.557 122.609 120.200 -0.247 0.000 2.070 208 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 208 E C 0.454 177.022 176.600 -0.053 0.000 1.004 208 E CA 1.465 57.813 56.400 -0.087 0.000 0.805 208 E CB 0.012 29.717 29.700 0.008 0.000 0.744 208 E HN 0.761 nan 8.360 nan 0.000 0.451 209 K N -2.384 117.998 120.400 -0.031 0.000 2.468 209 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 209 K C 0.424 177.047 176.600 0.038 0.000 0.932 209 K CA -0.230 56.069 56.287 0.020 0.000 0.794 209 K CB 2.344 34.865 32.500 0.035 0.000 1.241 209 K HN 0.035 nan 8.250 nan 0.000 0.428 210 G N 1.795 110.633 108.800 0.063 0.000 2.201 210 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.212 210 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.212 210 G C 0.377 175.320 174.900 0.072 0.000 0.994 210 G CA 0.085 45.222 45.100 0.061 0.000 0.644 210 G HN 0.625 nan 8.290 nan 0.000 0.508 211 F N 1.779 121.691 119.950 -0.062 0.000 2.115 211 F HA -0.061 4.466 4.527 -0.000 0.000 0.300 211 F C 2.401 178.201 175.800 0.000 0.000 1.092 211 F CA 2.718 60.685 58.000 -0.056 0.000 1.245 211 F CB -0.062 38.872 39.000 -0.110 0.000 0.995 211 F HN 0.408 nan 8.300 nan 0.000 0.481 212 E N -0.408 119.833 120.200 0.069 0.000 2.171 212 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 212 E C 2.216 178.748 176.600 -0.114 0.000 0.997 212 E CA 1.412 57.805 56.400 -0.013 0.000 0.810 212 E CB -0.167 29.563 29.700 0.049 0.000 0.738 212 E HN 0.492 nan 8.360 nan 0.000 0.467 213 R N 0.062 120.503 120.500 -0.098 0.000 2.119 213 R HA 0.016 4.356 4.340 -0.000 0.000 0.222 213 R C 2.318 178.532 176.300 -0.144 0.000 1.088 213 R CA 0.642 56.688 56.100 -0.089 0.000 0.984 213 R CB -0.044 30.231 30.300 -0.042 0.000 0.884 213 R HN 0.173 nan 8.270 nan 0.000 0.447 214 I N 0.053 120.482 120.570 -0.236 0.000 2.202 214 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 214 I C 2.087 178.011 176.117 -0.322 0.000 1.091 214 I CA 1.118 62.249 61.300 -0.282 0.000 1.368 214 I CB -0.280 37.482 38.000 -0.397 0.000 1.058 214 I HN -0.039 nan 8.210 nan 0.000 0.410 215 V N 1.236 120.882 119.914 -0.446 0.000 2.287 215 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 215 V C 2.737 178.725 176.094 -0.177 0.000 1.053 215 V CA 2.147 64.265 62.300 -0.302 0.000 1.027 215 V CB -1.059 30.601 31.823 -0.271 0.000 0.646 215 V HN 0.508 nan 8.190 nan 0.000 0.447 216 A N 0.346 123.078 122.820 -0.147 0.000 1.972 216 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 216 A C 2.267 179.798 177.584 -0.087 0.000 1.169 216 A CA 1.713 53.691 52.037 -0.098 0.000 0.635 216 A CB -0.927 18.029 19.000 -0.074 0.000 0.810 216 A HN 0.569 nan 8.150 nan 0.000 0.446 217 G N -1.984 106.759 108.800 -0.095 0.000 2.813 217 G HA2 0.153 4.113 3.960 -0.000 0.000 0.209 217 G HA3 0.153 4.113 3.960 -0.000 0.000 0.209 217 G C 0.448 175.303 174.900 -0.076 0.000 1.150 217 G CA 0.786 45.840 45.100 -0.076 0.000 0.785 217 G HN 0.522 nan 8.290 nan 0.000 0.535 218 C N 1.175 120.421 119.300 -0.092 0.000 2.322 218 C HA 0.641 5.101 4.460 -0.000 0.000 0.324 218 C C -1.406 173.536 174.990 -0.080 0.000 1.284 218 C CA -1.997 56.970 59.018 -0.085 0.000 1.606 218 C CB 1.737 29.417 27.740 -0.100 0.000 2.251 218 C HN 0.164 nan 8.230 nan 0.000 0.502 219 P HA 0.043 nan 4.420 nan 0.000 0.236 219 P C 0.150 177.407 177.300 -0.071 0.000 1.177 219 P CA 0.803 63.866 63.100 -0.062 0.000 0.773 219 P CB -0.154 31.516 31.700 -0.048 0.000 0.878 220 V N -5.919 113.948 119.914 -0.078 0.000 3.113 220 V HA 0.723 4.842 4.120 -0.000 0.000 0.316 220 V C -2.987 173.036 176.094 -0.120 0.000 1.125 220 V CA -3.365 58.879 62.300 -0.093 0.000 1.026 220 V CB 1.064 32.846 31.823 -0.068 0.000 1.080 220 V HN -0.360 nan 8.190 nan 0.000 0.444 221 P HA 0.354 nan 4.420 nan 0.000 0.265 221 P C -0.706 176.540 177.300 -0.090 0.000 1.193 221 P CA 0.439 63.403 63.100 -0.227 0.000 0.765 221 P CB 0.251 31.631 31.700 -0.534 0.000 0.823 222 I N 2.672 123.213 120.570 -0.049 0.000 2.530 222 I HA 0.378 4.548 4.170 -0.000 0.000 0.297 222 I C -0.404 175.761 176.117 0.080 0.000 1.011 222 I CA -0.943 60.362 61.300 0.010 0.000 1.107 222 I CB 2.074 40.062 38.000 -0.021 0.000 1.285 222 I HN -0.021 nan 8.210 nan 0.000 0.436 223 V N 6.399 126.362 119.914 0.081 0.000 2.656 223 V HA 0.469 4.589 4.120 -0.000 0.000 0.307 223 V C -0.238 175.871 176.094 0.025 0.000 1.051 223 V CA -0.654 61.691 62.300 0.075 0.000 0.893 223 V CB 2.308 34.175 31.823 0.075 0.000 0.999 223 V HN 0.548 nan 8.190 nan 0.000 0.426 224 I N 2.094 122.670 120.570 0.011 0.000 2.437 224 I HA 0.922 5.091 4.170 -0.000 0.000 0.298 224 I C 0.320 176.378 176.117 -0.099 0.000 0.984 224 I CA -0.451 60.823 61.300 -0.042 0.000 1.214 224 I CB 1.698 39.677 38.000 -0.034 0.000 1.365 224 I HN 0.619 nan 8.210 nan 0.000 0.469 225 A N 4.133 126.830 122.820 -0.204 0.000 2.371 225 A HA 0.527 4.847 4.320 -0.000 0.000 0.257 225 A C 1.308 178.878 177.584 -0.023 0.000 1.089 225 A CA 0.104 52.041 52.037 -0.166 0.000 0.794 225 A CB 0.601 19.365 19.000 -0.393 0.000 1.029 225 A HN 1.079 nan 8.150 nan 0.000 0.488 226 G N 1.139 109.952 108.800 0.022 0.000 2.442 226 G HA2 0.355 4.314 3.960 -0.000 0.000 0.219 226 G HA3 0.355 4.314 3.960 -0.000 0.000 0.219 226 G C 1.211 176.163 174.900 0.087 0.000 1.141 226 G CA 1.016 46.135 45.100 0.031 0.000 0.763 226 G HN 2.376 nan 8.290 nan 0.000 0.554 227 G N -0.201 108.706 108.800 0.178 0.000 2.796 227 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.226 227 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.226 227 G C 0.120 175.091 174.900 0.119 0.000 1.381 227 G CA 0.068 45.306 45.100 0.229 0.000 0.867 227 G HN 1.116 nan 8.290 nan 0.000 0.552 228 K N -0.085 120.372 120.400 0.095 0.000 2.397 228 K HA 0.438 4.758 4.320 -0.000 0.000 0.265 228 K C 0.547 177.151 176.600 0.007 0.000 0.982 228 K CA 0.197 56.513 56.287 0.048 0.000 0.931 228 K CB 0.486 33.011 32.500 0.042 0.000 0.943 228 K HN 0.594 nan 8.250 nan 0.000 0.501 229 K N 2.085 122.472 120.400 -0.021 0.000 2.511 229 K HA 0.009 4.328 4.320 -0.000 0.000 0.280 229 K C -0.914 175.670 176.600 -0.027 0.000 1.008 229 K CA 0.609 56.870 56.287 -0.043 0.000 1.050 229 K CB 0.006 32.481 32.500 -0.043 0.000 0.889 229 K HN 0.601 nan 8.250 nan 0.000 0.484 230 L N 5.540 126.740 121.223 -0.038 0.000 2.283 230 L HA 0.547 4.887 4.340 -0.000 0.000 0.259 230 L C -2.128 174.715 176.870 -0.044 0.000 1.027 230 L CA -2.844 51.975 54.840 -0.035 0.000 0.828 230 L CB 1.997 44.032 42.059 -0.039 0.000 1.380 230 L HN 0.566 nan 8.230 nan 0.000 0.425 231 P HA 0.027 nan 4.420 nan 0.000 0.265 231 P C -0.132 177.116 177.300 -0.087 0.000 1.193 231 P CA 0.056 63.128 63.100 -0.046 0.000 0.765 231 P CB 0.654 32.320 31.700 -0.056 0.000 0.823 232 E N 1.909 122.057 120.200 -0.087 0.000 2.114 232 E HA -0.239 4.111 4.350 -0.000 0.000 0.199 232 E C 1.917 178.402 176.600 -0.192 0.000 1.008 232 E CA 1.417 57.700 56.400 -0.194 0.000 0.810 232 E CB -0.291 29.151 29.700 -0.429 0.000 0.739 232 E HN 0.350 nan 8.360 nan 0.000 0.456 233 R N 0.462 120.806 120.500 -0.259 0.000 2.092 233 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 233 R C 1.892 178.042 176.300 -0.250 0.000 1.119 233 R CA 1.396 57.233 56.100 -0.438 0.000 0.970 233 R CB -0.015 29.772 30.300 -0.855 0.000 0.864 233 R HN 0.298 nan 8.270 nan 0.000 0.440 234 E N -0.342 119.746 120.200 -0.186 0.000 2.107 234 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 234 E C 1.903 178.440 176.600 -0.106 0.000 0.982 234 E CA 0.927 57.251 56.400 -0.127 0.000 0.809 234 E CB -0.030 29.615 29.700 -0.091 0.000 0.756 234 E HN 0.351 nan 8.360 nan 0.000 0.459 235 A N 1.287 124.042 122.820 -0.107 0.000 1.933 235 A HA -0.153 4.166 4.320 -0.000 0.000 0.218 235 A C 2.173 179.701 177.584 -0.094 0.000 1.175 235 A CA 1.039 53.019 52.037 -0.095 0.000 0.628 235 A CB -0.561 18.380 19.000 -0.098 0.000 0.814 235 A HN 0.128 nan 8.150 nan 0.000 0.444 236 L N -0.950 120.219 121.223 -0.091 0.000 2.156 236 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 236 L C 2.618 179.472 176.870 -0.027 0.000 1.095 236 L CA 0.962 55.773 54.840 -0.048 0.000 0.770 236 L CB -0.485 41.560 42.059 -0.023 0.000 0.914 236 L HN 0.327 nan 8.230 nan 0.000 0.439 237 E N 0.130 120.289 120.200 -0.068 0.000 2.077 237 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 237 E C 2.120 178.680 176.600 -0.068 0.000 0.989 237 E CA 1.349 57.716 56.400 -0.055 0.000 0.800 237 E CB -0.131 29.512 29.700 -0.095 0.000 0.746 237 E HN 0.440 nan 8.360 nan 0.000 0.452 238 M N -0.114 119.394 119.600 -0.153 0.000 2.086 238 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 238 M C 2.391 178.448 176.300 -0.405 0.000 1.067 238 M CA 1.455 56.550 55.300 -0.342 0.000 1.116 238 M CB -0.197 32.259 32.600 -0.239 0.000 1.348 238 M HN 0.178 nan 8.290 nan 0.000 0.407 239 C N -0.482 118.694 119.300 -0.207 0.000 2.413 239 C HA -0.221 4.239 4.460 -0.000 0.000 0.276 239 C C 2.287 177.194 174.990 -0.137 0.000 1.236 239 C CA 0.994 59.910 59.018 -0.171 0.000 1.735 239 C CB -1.657 26.034 27.740 -0.082 0.000 2.031 239 C HN 0.886 nan 8.230 nan 0.000 0.474 240 W N 1.182 122.362 121.300 -0.200 0.000 2.358 240 W HA -0.177 4.483 4.660 -0.000 0.000 0.303 240 W C 2.536 178.954 176.519 -0.168 0.000 1.208 240 W CA 1.528 58.786 57.345 -0.145 0.000 1.274 240 W CB -0.293 29.106 29.460 -0.102 0.000 1.138 240 W HN 0.289 nan 8.180 nan 0.000 0.515 241 Q N 0.307 120.151 119.800 0.073 0.000 2.030 241 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 241 Q C 2.392 178.211 176.000 -0.302 0.000 0.986 241 Q CA 2.090 57.850 55.803 -0.072 0.000 0.843 241 Q CB -1.489 27.141 28.738 -0.180 0.000 0.904 241 Q HN 0.440 nan 8.270 nan 0.000 0.420 242 A N 1.257 123.761 122.820 -0.527 0.000 1.865 242 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 242 A C 2.112 179.596 177.584 -0.167 0.000 1.191 242 A CA 1.432 53.209 52.037 -0.433 0.000 0.623 242 A CB -0.604 18.085 19.000 -0.518 0.000 0.826 242 A HN 0.273 nan 8.150 nan 0.000 0.444 243 I N 0.381 120.800 120.570 -0.253 0.000 2.163 243 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 243 I C 2.204 178.141 176.117 -0.301 0.000 1.085 243 I CA 2.228 63.383 61.300 -0.241 0.000 1.347 243 I CB -1.570 36.254 38.000 -0.293 0.000 1.044 243 I HN 0.448 nan 8.210 nan 0.000 0.408 244 D N 0.744 120.819 120.400 -0.542 0.000 2.149 244 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 244 D C 1.890 178.050 176.300 -0.233 0.000 0.990 244 D CA 1.289 54.941 54.000 -0.579 0.000 0.839 244 D CB 0.035 40.156 40.800 -1.131 0.000 0.948 244 D HN 0.422 nan 8.370 nan 0.000 0.460 245 Q N -1.421 118.332 119.800 -0.078 0.000 2.280 245 Q HA 0.302 4.641 4.340 -0.000 0.000 0.202 245 Q C 0.944 177.015 176.000 0.119 0.000 0.903 245 Q CA 0.416 56.276 55.803 0.096 0.000 0.948 245 Q CB 0.943 29.866 28.738 0.308 0.000 1.058 245 Q HN 0.375 nan 8.270 nan 0.000 0.493 246 G N 0.114 108.943 108.800 0.049 0.000 2.192 246 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.193 246 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.193 246 G C 0.216 175.140 174.900 0.039 0.000 0.999 246 G CA -0.302 44.807 45.100 0.014 0.000 0.659 246 G HN 0.471 nan 8.290 nan 0.000 0.503 247 A N 0.380 123.282 122.820 0.137 0.000 2.445 247 A HA 0.656 4.976 4.320 -0.000 0.000 0.242 247 A C 1.370 178.971 177.584 0.027 0.000 1.075 247 A CA 1.147 53.268 52.037 0.140 0.000 0.777 247 A CB 0.447 19.565 19.000 0.197 0.000 1.013 247 A HN 0.964 nan 8.150 nan 0.000 0.493 248 S N 0.351 116.071 115.700 0.034 0.000 2.577 248 S HA 0.479 4.949 4.470 -0.000 0.000 0.219 248 S C 0.688 175.366 174.600 0.130 0.000 0.962 248 S CA 0.476 58.697 58.200 0.036 0.000 0.921 248 S CB -0.410 62.759 63.200 -0.053 0.000 0.789 248 S HN 1.779 nan 8.310 nan 0.000 0.497 249 G N 0.655 109.491 108.800 0.060 0.000 2.368 249 G HA2 0.309 4.268 3.960 -0.000 0.000 0.302 249 G HA3 0.309 4.268 3.960 -0.000 0.000 0.302 249 G C -1.395 173.501 174.900 -0.008 0.000 1.329 249 G CA -0.298 44.804 45.100 0.003 0.000 0.935 249 G HN 0.700 nan 8.290 nan 0.000 0.590 250 V N -2.655 117.236 119.914 -0.038 0.000 3.001 250 V HA 0.906 5.026 4.120 -0.000 0.000 0.314 250 V C -1.123 174.959 176.094 -0.020 0.000 1.099 250 V CA -0.627 61.652 62.300 -0.035 0.000 0.989 250 V CB 2.339 34.130 31.823 -0.053 0.000 1.040 250 V HN 0.794 nan 8.190 nan 0.000 0.434 251 D N 3.509 123.899 120.400 -0.016 0.000 2.634 251 D HA 0.358 4.997 4.640 -0.000 0.000 0.318 251 D C 0.060 176.383 176.300 0.039 0.000 1.226 251 D CA -0.348 53.656 54.000 0.006 0.000 0.899 251 D CB 0.303 41.091 40.800 -0.020 0.000 1.025 251 D HN 0.576 nan 8.370 nan 0.000 0.501 252 M N 0.505 120.136 119.600 0.051 0.000 2.248 252 M HA 0.318 4.798 4.480 -0.000 0.000 0.337 252 M C 1.189 177.566 176.300 0.127 0.000 1.121 252 M CA 0.303 55.635 55.300 0.053 0.000 1.155 252 M CB 1.420 34.036 32.600 0.027 0.000 1.514 252 M HN 0.360 nan 8.290 nan 0.000 0.452 253 G N 2.384 111.224 108.800 0.066 0.000 2.474 253 G HA2 0.136 4.096 3.960 -0.000 0.000 0.182 253 G HA3 0.136 4.096 3.960 -0.000 0.000 0.182 253 G C 1.191 175.541 174.900 -0.916 0.000 1.702 253 G CA -0.265 44.884 45.100 0.081 0.000 0.708 253 G HN 0.640 nan 8.290 nan 0.000 0.753 254 R N 0.958 120.924 120.500 -0.891 0.000 2.096 254 R HA 0.011 4.351 4.340 -0.000 0.000 0.235 254 R C 1.856 177.796 176.300 -0.600 0.000 1.127 254 R CA 1.264 56.727 56.100 -1.061 0.000 0.968 254 R CB -0.273 29.782 30.300 -0.408 0.000 0.861 254 R HN 0.216 nan 8.270 nan 0.000 0.440 255 N N 0.471 118.975 118.700 -0.327 0.000 2.609 255 N HA -0.060 4.680 4.740 -0.000 0.000 0.190 255 N C 1.336 176.743 175.510 -0.171 0.000 1.157 255 N CA 0.964 53.898 53.050 -0.193 0.000 0.918 255 N CB 0.242 38.659 38.487 -0.117 0.000 0.978 255 N HN 0.354 nan 8.380 nan 0.000 0.448 256 I N -0.817 119.610 120.570 -0.237 0.000 3.518 256 I HA -0.039 4.131 4.170 -0.000 0.000 0.260 256 I C 1.441 177.528 176.117 -0.049 0.000 1.148 256 I CA 0.126 61.371 61.300 -0.091 0.000 1.440 256 I CB -0.197 37.799 38.000 -0.006 0.000 1.485 256 I HN -0.098 nan 8.210 nan 0.000 0.456 257 F N 1.043 121.003 119.950 0.016 0.000 2.604 257 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 257 F C 1.851 177.636 175.800 -0.026 0.000 1.131 257 F CA 0.559 58.550 58.000 -0.014 0.000 1.457 257 F CB -1.054 37.932 39.000 -0.023 0.000 1.095 257 F HN 0.037 nan 8.300 nan 0.000 0.574 258 Q N 0.480 120.260 119.800 -0.033 0.000 2.280 258 Q HA 0.157 4.497 4.340 -0.000 0.000 0.201 258 Q C 0.622 176.622 176.000 0.000 0.000 0.890 258 Q CA -0.171 55.647 55.803 0.026 0.000 0.947 258 Q CB 0.327 29.038 28.738 -0.044 0.000 1.081 258 Q HN 0.395 nan 8.270 nan 0.000 0.502 259 S N -0.029 115.673 115.700 0.004 0.000 2.632 259 S HA 0.058 4.527 4.470 -0.000 0.000 0.271 259 S C 0.515 175.124 174.600 0.015 0.000 1.260 259 S CA -0.614 57.606 58.200 0.033 0.000 1.010 259 S CB 0.885 64.127 63.200 0.070 0.000 0.965 259 S HN 0.109 nan 8.310 nan 0.000 0.534 260 D N 0.722 121.113 120.400 -0.015 0.000 2.347 260 D HA 0.047 4.687 4.640 -0.000 0.000 0.215 260 D C -0.069 175.946 176.300 -0.475 0.000 0.976 260 D CA 0.932 54.791 54.000 -0.235 0.000 0.884 260 D CB -0.045 40.564 40.800 -0.318 0.000 0.915 260 D HN 0.562 nan 8.370 nan 0.000 0.526 261 H N -0.800 118.332 119.070 0.104 0.000 2.429 261 H HA 0.186 4.742 4.556 -0.000 0.000 0.231 261 H C -1.840 173.556 175.328 0.112 0.000 1.416 261 H CA -1.306 54.786 56.048 0.075 0.000 1.443 261 H CB 1.693 31.462 29.762 0.012 0.000 1.591 261 H HN -0.057 nan 8.280 nan 0.000 0.507 262 P HA -0.173 nan 4.420 nan 0.000 0.213 262 P C 1.866 179.201 177.300 0.059 0.000 1.170 262 P CA 0.753 63.906 63.100 0.088 0.000 0.898 262 P CB 0.522 32.252 31.700 0.051 0.000 0.787 263 V N 0.253 120.162 119.914 -0.009 0.000 2.287 263 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 263 V C 2.516 178.550 176.094 -0.099 0.000 1.053 263 V CA 2.366 64.571 62.300 -0.159 0.000 1.027 263 V CB -1.840 29.820 31.823 -0.271 0.000 0.646 263 V HN 0.108 nan 8.190 nan 0.000 0.447 264 A N -0.400 122.422 122.820 0.003 0.000 1.883 264 A HA -0.324 3.995 4.320 -0.000 0.000 0.217 264 A C 2.194 179.903 177.584 0.207 0.000 1.186 264 A CA 2.660 54.733 52.037 0.060 0.000 0.624 264 A CB -0.617 18.367 19.000 -0.026 0.000 0.822 264 A HN 0.494 nan 8.150 nan 0.000 0.444 265 M N -0.461 119.308 119.600 0.282 0.000 2.108 265 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 265 M C 2.076 178.425 176.300 0.081 0.000 1.066 265 M CA 1.880 57.277 55.300 0.162 0.000 1.107 265 M CB -0.568 32.082 32.600 0.083 0.000 1.356 265 M HN 0.451 nan 8.290 nan 0.000 0.406 266 M N -0.633 119.007 119.600 0.068 0.000 2.117 266 M HA -0.236 4.244 4.480 -0.000 0.000 0.262 266 M C 2.026 178.375 176.300 0.082 0.000 1.065 266 M CA 1.755 57.096 55.300 0.069 0.000 1.114 266 M CB -0.557 32.088 32.600 0.075 0.000 1.361 266 M HN 0.202 nan 8.290 nan 0.000 0.408 267 K N 0.490 120.929 120.400 0.065 0.000 2.103 267 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 267 K C 2.139 178.805 176.600 0.110 0.000 1.048 267 K CA 1.447 57.787 56.287 0.089 0.000 0.930 267 K CB -0.331 32.202 32.500 0.054 0.000 0.716 267 K HN 0.301 nan 8.250 nan 0.000 0.444 268 A N 1.180 124.063 122.820 0.105 0.000 1.845 268 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 268 A C 2.410 180.048 177.584 0.091 0.000 1.195 268 A CA 1.677 53.778 52.037 0.106 0.000 0.616 268 A CB -0.892 18.169 19.000 0.103 0.000 0.832 268 A HN 0.069 nan 8.150 nan 0.000 0.443 269 V N 0.434 120.386 119.914 0.064 0.000 2.380 269 V HA -0.320 3.799 4.120 -0.000 0.000 0.251 269 V C 2.736 178.860 176.094 0.051 0.000 1.063 269 V CA 2.177 64.502 62.300 0.041 0.000 1.055 269 V CB -0.897 30.941 31.823 0.024 0.000 0.657 269 V HN 0.574 nan 8.190 nan 0.000 0.455 270 Q N -0.233 119.627 119.800 0.099 0.000 2.050 270 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 270 Q C 2.530 178.610 176.000 0.134 0.000 0.980 270 Q CA 1.886 57.779 55.803 0.150 0.000 0.840 270 Q CB -0.559 28.300 28.738 0.202 0.000 0.898 270 Q HN 0.663 nan 8.270 nan 0.000 0.424 271 A N 0.628 123.562 122.820 0.190 0.000 1.883 271 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 271 A C 2.428 180.113 177.584 0.168 0.000 1.186 271 A CA 1.789 53.985 52.037 0.266 0.000 0.624 271 A CB -0.746 18.380 19.000 0.209 0.000 0.822 271 A HN 0.216 nan 8.150 nan 0.000 0.444 272 V N -0.764 119.215 119.914 0.109 0.000 2.379 272 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 272 V C 2.538 178.624 176.094 -0.012 0.000 1.044 272 V CA 1.818 64.176 62.300 0.097 0.000 1.036 272 V CB -0.538 31.350 31.823 0.110 0.000 0.664 272 V HN 0.369 nan 8.190 nan 0.000 0.453 273 V N -0.592 119.265 119.914 -0.096 0.000 2.283 273 V HA -0.178 3.942 4.120 -0.000 0.000 0.243 273 V C 2.344 178.229 176.094 -0.349 0.000 1.039 273 V CA 1.858 64.006 62.300 -0.253 0.000 1.016 273 V CB -0.725 30.889 31.823 -0.348 0.000 0.650 273 V HN 0.590 nan 8.190 nan 0.000 0.449 274 H N -1.101 117.831 119.070 -0.230 0.000 2.497 274 H HA 0.103 4.659 4.556 -0.000 0.000 0.282 274 H C 1.459 176.561 175.328 -0.377 0.000 1.003 274 H CA 1.170 56.990 56.048 -0.380 0.000 1.307 274 H CB 0.219 29.615 29.762 -0.610 0.000 1.437 274 H HN 0.521 nan 8.280 nan 0.000 0.544 275 H N 0.054 119.203 119.070 0.132 0.000 2.674 275 H HA 0.130 4.686 4.556 -0.000 0.000 0.274 275 H C 0.259 175.633 175.328 0.076 0.000 1.121 275 H CA -0.322 55.783 56.048 0.096 0.000 1.132 275 H CB 0.441 30.260 29.762 0.094 0.000 1.606 275 H HN 0.146 nan 8.280 nan 0.000 0.558 276 N N 1.496 120.266 118.700 0.116 0.000 2.714 276 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 276 N C 0.069 175.698 175.510 0.199 0.000 1.117 276 N CA 0.691 53.807 53.050 0.110 0.000 0.719 276 N CB -0.640 37.903 38.487 0.092 0.000 1.081 276 N HN 0.462 nan 8.380 nan 0.000 0.557 277 E N 0.333 120.661 120.200 0.214 0.000 2.422 277 E HA 0.073 4.423 4.350 -0.000 0.000 0.260 277 E C 0.931 177.714 176.600 0.306 0.000 1.108 277 E CA 0.413 56.942 56.400 0.215 0.000 0.943 277 E CB 0.464 30.273 29.700 0.183 0.000 0.961 277 E HN 0.425 nan 8.360 nan 0.000 0.443 278 T N -2.023 112.637 114.554 0.176 0.000 2.899 278 T HA 0.470 4.820 4.350 -0.000 0.000 0.284 278 T C 1.211 175.880 174.700 -0.052 0.000 1.004 278 T CA -0.248 61.848 62.100 -0.007 0.000 1.043 278 T CB 1.501 70.295 68.868 -0.123 0.000 1.013 278 T HN 0.377 nan 8.240 nan 0.000 0.518 279 A N 1.398 124.058 122.820 -0.267 0.000 1.908 279 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 279 A C 1.982 179.539 177.584 -0.046 0.000 1.181 279 A CA 1.912 53.874 52.037 -0.126 0.000 0.627 279 A CB -1.047 17.819 19.000 -0.223 0.000 0.818 279 A HN 0.905 nan 8.150 nan 0.000 0.445 280 D N -0.791 119.558 120.400 -0.085 0.000 2.084 280 D HA -0.102 4.538 4.640 -0.000 0.000 0.196 280 D C 2.196 178.538 176.300 0.069 0.000 0.985 280 D CA 0.868 54.869 54.000 0.001 0.000 0.826 280 D CB -0.371 40.403 40.800 -0.044 0.000 0.978 280 D HN 0.121 nan 8.370 nan 0.000 0.456 281 R N 0.813 121.332 120.500 0.032 0.000 2.096 281 R HA -0.081 4.258 4.340 -0.000 0.000 0.240 281 R C 2.149 178.495 176.300 0.077 0.000 1.139 281 R CA 1.296 57.426 56.100 0.049 0.000 0.952 281 R CB -1.021 29.305 30.300 0.043 0.000 0.854 281 R HN 0.192 nan 8.270 nan 0.000 0.436 282 A N -0.196 122.681 122.820 0.095 0.000 1.883 282 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 282 A C 2.113 179.788 177.584 0.150 0.000 1.186 282 A CA 1.450 53.556 52.037 0.116 0.000 0.624 282 A CB -0.870 18.202 19.000 0.119 0.000 0.822 282 A HN 0.437 nan 8.150 nan 0.000 0.444 283 Y N 1.020 121.342 120.300 0.036 0.000 2.256 283 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 283 Y C 2.119 178.091 175.900 0.119 0.000 1.155 283 Y CA 2.041 60.185 58.100 0.074 0.000 1.203 283 Y CB -0.239 38.234 38.460 0.023 0.000 0.980 283 Y HN 0.521 nan 8.280 nan 0.000 0.530 284 E N -0.606 119.620 120.200 0.043 0.000 2.208 284 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 284 E C 2.130 178.689 176.600 -0.068 0.000 0.988 284 E CA 0.553 56.921 56.400 -0.053 0.000 0.828 284 E CB -0.217 29.484 29.700 0.001 0.000 0.763 284 E HN 0.330 nan 8.360 nan 0.000 0.478 285 L N 0.610 121.829 121.223 -0.007 0.000 2.127 285 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 285 L C 2.102 178.955 176.870 -0.030 0.000 1.089 285 L CA 1.809 56.647 54.840 -0.005 0.000 0.757 285 L CB -0.524 41.563 42.059 0.047 0.000 0.899 285 L HN 0.231 nan 8.230 nan 0.000 0.434 286 Y N 0.181 120.374 120.300 -0.178 0.000 2.286 286 Y HA -0.114 4.435 4.550 -0.000 0.000 0.293 286 Y C 2.369 178.063 175.900 -0.343 0.000 1.124 286 Y CA 1.330 59.289 58.100 -0.234 0.000 1.178 286 Y CB -0.167 38.159 38.460 -0.224 0.000 1.010 286 Y HN 0.097 nan 8.280 nan 0.000 0.536 287 L N 0.056 120.986 121.223 -0.488 0.000 2.376 287 L HA -0.102 4.237 4.340 -0.000 0.000 0.219 287 L C 2.425 179.068 176.870 -0.379 0.000 1.133 287 L CA 1.170 55.693 54.840 -0.529 0.000 0.816 287 L CB -0.627 41.191 42.059 -0.402 0.000 0.933 287 L HN 0.332 nan 8.230 nan 0.000 0.449 288 S N -1.633 113.899 115.700 -0.279 0.000 2.461 288 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 288 S C 0.765 175.230 174.600 -0.224 0.000 1.005 288 S CA 0.069 58.147 58.200 -0.202 0.000 0.942 288 S CB 0.086 63.210 63.200 -0.127 0.000 0.776 288 S HN 0.358 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.021 120.200 -0.298 0.000 2.725 289 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 289 E CA 0.000 56.218 56.400 -0.303 0.000 0.976 289 E CB 0.000 29.578 29.700 -0.202 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440