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 2cl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGDTKEQRIL RYVQQNAKPG DPQSVLEAID TYCTQKEWAM NVGDAKGQIM DATA SEQUENCE DAVIREYSPS LVLELGAYCG YSAVRMARLL QPGARLLTME MNPDYAAITQ DATA SEQUENCE QMLNFAGLQD KVTILNGASQ DLIPQLKKKY DVDTLDMVFL DHWKDRYLPD DATA SEQUENCE TLLLEKCGLL RKGTVLLADN VIVPGTPDFL AYVRGSSSFE CTHYSSYLEY DATA SEQUENCE MKVVDGLEKA IYQGP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 G N -0.354 108.442 108.800 -0.007 0.000 4.385 2 G HA2 0.224 4.183 3.960 -0.002 0.000 0.283 2 G HA3 0.224 4.183 3.960 -0.002 0.000 0.283 2 G C 0.087 174.998 174.900 0.018 0.000 1.020 2 G CA -0.073 45.027 45.100 0.000 0.000 0.790 2 G HN 0.652 nan 8.290 nan 0.000 0.420 3 D N 1.007 121.418 120.400 0.020 0.000 2.162 3 D HA 0.000 4.639 4.640 -0.002 0.000 0.203 3 D C 1.693 178.020 176.300 0.045 0.000 0.967 3 D CA 1.365 55.383 54.000 0.031 0.000 0.840 3 D CB 0.358 41.175 40.800 0.028 0.000 0.972 3 D HN 0.457 nan 8.370 nan 0.000 0.482 4 T N -2.451 112.132 114.554 0.049 0.000 2.950 4 T HA 0.323 4.671 4.350 -0.002 0.000 0.288 4 T C 0.926 175.665 174.700 0.065 0.000 1.035 4 T CA -0.859 61.285 62.100 0.074 0.000 1.028 4 T CB 2.949 71.877 68.868 0.099 0.000 1.109 4 T HN -0.203 nan 8.240 nan 0.000 0.514 5 K N 0.340 120.797 120.400 0.095 0.000 2.063 5 K HA -0.194 4.125 4.320 -0.002 0.000 0.208 5 K C 1.744 178.353 176.600 0.016 0.000 1.048 5 K CA 1.921 58.264 56.287 0.093 0.000 0.928 5 K CB -0.187 32.398 32.500 0.141 0.000 0.713 5 K HN 0.680 nan 8.250 nan 0.000 0.442 6 E N 0.666 120.861 120.200 -0.007 0.000 2.072 6 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 6 E C 2.083 178.609 176.600 -0.124 0.000 0.985 6 E CA 1.356 57.672 56.400 -0.140 0.000 0.801 6 E CB -0.054 29.533 29.700 -0.189 0.000 0.750 6 E HN 0.390 nan 8.360 nan 0.000 0.452 7 Q N 0.156 119.921 119.800 -0.058 0.000 2.124 7 Q HA -0.093 4.246 4.340 -0.002 0.000 0.202 7 Q C 2.176 178.107 176.000 -0.115 0.000 0.977 7 Q CA 1.214 56.975 55.803 -0.070 0.000 0.850 7 Q CB -0.082 28.639 28.738 -0.027 0.000 0.901 7 Q HN 0.190 nan 8.270 nan 0.000 0.429 8 R N 0.104 120.536 120.500 -0.114 0.000 2.092 8 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 8 R C 2.243 178.264 176.300 -0.465 0.000 1.119 8 R CA 1.042 57.025 56.100 -0.196 0.000 0.970 8 R CB -0.277 29.985 30.300 -0.063 0.000 0.864 8 R HN 0.277 nan 8.270 nan 0.000 0.440 9 I N 0.742 121.055 120.570 -0.429 0.000 2.127 9 I HA -0.306 3.863 4.170 -0.002 0.000 0.241 9 I C 2.377 178.304 176.117 -0.316 0.000 1.075 9 I CA 1.031 62.046 61.300 -0.474 0.000 1.334 9 I CB -0.291 37.558 38.000 -0.252 0.000 1.040 9 I HN 0.127 nan 8.210 nan 0.000 0.405 10 L N 1.052 122.128 121.223 -0.244 0.000 2.046 10 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 10 L C 2.663 179.380 176.870 -0.254 0.000 1.077 10 L CA 1.769 56.474 54.840 -0.224 0.000 0.747 10 L CB -0.673 41.280 42.059 -0.176 0.000 0.896 10 L HN 0.102 nan 8.230 nan 0.000 0.432 11 R N -1.857 118.512 120.500 -0.218 0.000 2.083 11 R HA -0.279 4.060 4.340 -0.002 0.000 0.237 11 R C 2.415 178.593 176.300 -0.203 0.000 1.137 11 R CA 2.152 58.137 56.100 -0.191 0.000 0.951 11 R CB -0.730 29.489 30.300 -0.135 0.000 0.851 11 R HN 0.519 nan 8.270 nan 0.000 0.434 12 Y N 0.637 120.720 120.300 -0.362 0.000 2.181 12 Y HA -0.221 4.328 4.550 -0.002 0.000 0.288 12 Y C 2.085 177.835 175.900 -0.249 0.000 1.146 12 Y CA 1.786 59.702 58.100 -0.308 0.000 1.164 12 Y CB -0.244 37.930 38.460 -0.476 0.000 0.982 12 Y HN -0.123 nan 8.280 nan 0.000 0.515 13 V N 0.566 120.363 119.914 -0.194 0.000 2.287 13 V HA -0.383 3.735 4.120 -0.002 0.000 0.248 13 V C 2.188 177.940 176.094 -0.571 0.000 1.053 13 V CA 2.451 64.577 62.300 -0.289 0.000 1.027 13 V CB -0.749 30.915 31.823 -0.264 0.000 0.646 13 V HN 0.477 nan 8.190 nan 0.000 0.447 14 Q N -0.846 118.530 119.800 -0.706 0.000 2.170 14 Q HA -0.242 4.097 4.340 -0.002 0.000 0.203 14 Q C 2.334 178.134 176.000 -0.333 0.000 0.976 14 Q CA 1.459 56.759 55.803 -0.838 0.000 0.858 14 Q CB -0.147 28.258 28.738 -0.555 0.000 0.907 14 Q HN 0.690 nan 8.270 nan 0.000 0.433 15 Q N -0.311 119.307 119.800 -0.304 0.000 2.123 15 Q HA -0.037 4.301 4.340 -0.002 0.000 0.199 15 Q C 1.326 177.191 176.000 -0.224 0.000 0.966 15 Q CA 0.804 56.471 55.803 -0.226 0.000 0.845 15 Q CB 0.303 28.887 28.738 -0.255 0.000 0.907 15 Q HN 0.406 nan 8.270 nan 0.000 0.439 16 N N -0.897 117.609 118.700 -0.324 0.000 2.382 16 N HA 0.148 4.887 4.740 -0.002 0.000 0.200 16 N C -0.126 175.324 175.510 -0.100 0.000 1.122 16 N CA 0.214 53.098 53.050 -0.277 0.000 0.870 16 N CB 0.768 38.911 38.487 -0.574 0.000 1.176 16 N HN -0.002 nan 8.380 nan 0.000 0.474 17 A N 1.411 124.213 122.820 -0.030 0.000 2.271 17 A HA 0.397 4.716 4.320 -0.002 0.000 0.288 17 A C 0.028 177.748 177.584 0.226 0.000 1.094 17 A CA -0.286 51.826 52.037 0.124 0.000 0.828 17 A CB 0.656 19.777 19.000 0.202 0.000 1.091 17 A HN 0.015 nan 8.150 nan 0.000 0.493 18 K N 1.558 122.042 120.400 0.140 0.000 2.312 18 K HA 0.321 4.640 4.320 -0.002 0.000 0.287 18 K C -2.629 173.917 176.600 -0.090 0.000 1.062 18 K CA -1.409 54.904 56.287 0.043 0.000 0.934 18 K CB 0.408 32.907 32.500 -0.002 0.000 1.027 18 K HN 0.362 nan 8.250 nan 0.000 0.478 19 P HA -0.078 nan 4.420 nan 0.000 0.262 19 P C 0.566 177.595 177.300 -0.453 0.000 1.182 19 P CA 0.794 63.398 63.100 -0.828 0.000 0.761 19 P CB 0.577 31.917 31.700 -0.599 0.000 0.795 20 G N 1.948 110.471 108.800 -0.462 0.000 2.148 20 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.254 20 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.254 20 G C -0.107 174.711 174.900 -0.136 0.000 0.981 20 G CA 0.044 45.002 45.100 -0.236 0.000 0.670 20 G HN 0.657 nan 8.290 nan 0.000 0.528 21 D N -0.059 120.275 120.400 -0.110 0.000 2.446 21 D HA 0.494 5.133 4.640 -0.002 0.000 0.251 21 D C -0.864 175.427 176.300 -0.015 0.000 1.137 21 D CA -2.091 51.879 54.000 -0.050 0.000 0.890 21 D CB 1.453 42.233 40.800 -0.034 0.000 1.071 21 D HN 0.075 nan 8.370 nan 0.000 0.528 22 P HA -0.182 nan 4.420 nan 0.000 0.216 22 P C 1.278 178.568 177.300 -0.018 0.000 1.153 22 P CA 1.162 64.249 63.100 -0.022 0.000 0.858 22 P CB 0.446 32.119 31.700 -0.045 0.000 0.789 23 Q N 0.264 120.053 119.800 -0.017 0.000 2.084 23 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 23 Q C 2.213 178.228 176.000 0.026 0.000 0.978 23 Q CA 2.416 58.215 55.803 -0.007 0.000 0.844 23 Q CB -1.154 27.581 28.738 -0.005 0.000 0.898 23 Q HN 0.268 nan 8.270 nan 0.000 0.426 24 S N -1.371 114.350 115.700 0.037 0.000 2.383 24 S HA -0.146 4.323 4.470 -0.002 0.000 0.229 24 S C 1.969 176.626 174.600 0.096 0.000 1.030 24 S CA 1.385 59.624 58.200 0.064 0.000 1.002 24 S CB -0.837 62.400 63.200 0.061 0.000 0.829 24 S HN 0.215 nan 8.310 nan 0.000 0.467 25 V N 2.321 122.297 119.914 0.103 0.000 2.295 25 V HA -0.122 3.997 4.120 -0.002 0.000 0.246 25 V C 2.636 178.796 176.094 0.111 0.000 1.049 25 V CA 1.951 64.325 62.300 0.123 0.000 1.024 25 V CB -0.895 31.008 31.823 0.133 0.000 0.648 25 V HN 0.481 nan 8.190 nan 0.000 0.447 26 L N -0.359 120.898 121.223 0.058 0.000 2.042 26 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 26 L C 2.570 179.581 176.870 0.234 0.000 1.076 26 L CA 1.823 56.715 54.840 0.087 0.000 0.749 26 L CB -0.724 41.283 42.059 -0.086 0.000 0.893 26 L HN 0.386 nan 8.230 nan 0.000 0.432 27 E N 0.123 120.418 120.200 0.158 0.000 2.110 27 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 27 E C 2.317 179.030 176.600 0.189 0.000 0.988 27 E CA 1.125 57.623 56.400 0.163 0.000 0.804 27 E CB -0.158 29.610 29.700 0.114 0.000 0.745 27 E HN 0.513 nan 8.360 nan 0.000 0.458 28 A N 1.106 124.045 122.820 0.198 0.000 1.898 28 A HA -0.154 4.164 4.320 -0.002 0.000 0.216 28 A C 2.160 179.921 177.584 0.295 0.000 1.181 28 A CA 0.983 53.193 52.037 0.287 0.000 0.620 28 A CB -0.517 18.600 19.000 0.196 0.000 0.819 28 A HN 0.126 nan 8.150 nan 0.000 0.442 29 I N -0.083 120.623 120.570 0.227 0.000 2.179 29 I HA -0.240 3.928 4.170 -0.002 0.000 0.242 29 I C 1.828 177.988 176.117 0.071 0.000 1.088 29 I CA 1.531 62.933 61.300 0.169 0.000 1.357 29 I CB -0.420 37.744 38.000 0.274 0.000 1.051 29 I HN 0.249 nan 8.210 nan 0.000 0.409 30 D N 0.266 120.762 120.400 0.159 0.000 2.144 30 D HA -0.126 4.513 4.640 -0.002 0.000 0.200 30 D C 2.220 178.483 176.300 -0.062 0.000 0.978 30 D CA 1.424 55.492 54.000 0.113 0.000 0.833 30 D CB -0.266 40.708 40.800 0.291 0.000 0.961 30 D HN 0.275 nan 8.370 nan 0.000 0.470 31 T N 0.025 114.590 114.554 0.018 0.000 2.737 31 T HA -0.186 4.163 4.350 -0.002 0.000 0.265 31 T C 1.808 176.377 174.700 -0.217 0.000 1.038 31 T CA 0.824 62.903 62.100 -0.035 0.000 1.144 31 T CB -0.466 68.463 68.868 0.102 0.000 0.866 31 T HN 0.173 nan 8.240 nan 0.000 0.434 32 Y N 0.981 121.016 120.300 -0.442 0.000 2.181 32 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 32 Y C 2.493 178.108 175.900 -0.474 0.000 1.146 32 Y CA 0.729 58.434 58.100 -0.658 0.000 1.164 32 Y CB -0.612 37.394 38.460 -0.756 0.000 0.982 32 Y HN 0.220 nan 8.280 nan 0.000 0.515 33 C N -0.743 118.269 119.300 -0.480 0.000 2.468 33 C HA -0.052 4.407 4.460 -0.002 0.000 0.277 33 C C 2.519 177.030 174.990 -0.798 0.000 1.400 33 C CA 1.480 60.058 59.018 -0.734 0.000 1.770 33 C CB -1.234 25.871 27.740 -1.059 0.000 1.905 33 C HN 0.600 nan 8.230 nan 0.000 0.519 34 T N 0.179 114.359 114.554 -0.624 0.000 2.937 34 T HA -0.093 4.256 4.350 -0.002 0.000 0.260 34 T C 1.841 176.412 174.700 -0.216 0.000 1.051 34 T CA 1.184 63.104 62.100 -0.300 0.000 1.141 34 T CB -0.082 68.712 68.868 -0.124 0.000 0.879 34 T HN 0.619 nan 8.240 nan 0.000 0.459 35 Q N -0.390 119.232 119.800 -0.297 0.000 2.349 35 Q HA 0.167 4.506 4.340 -0.002 0.000 0.209 35 Q C 1.918 177.726 176.000 -0.319 0.000 0.920 35 Q CA 0.511 56.163 55.803 -0.253 0.000 0.901 35 Q CB 0.409 29.012 28.738 -0.224 0.000 1.021 35 Q HN 0.167 nan 8.270 nan 0.000 0.519 36 K N 0.240 120.319 120.400 -0.535 0.000 2.353 36 K HA 0.235 4.553 4.320 -0.002 0.000 0.206 36 K C -0.033 176.294 176.600 -0.454 0.000 1.191 36 K CA 0.693 56.622 56.287 -0.597 0.000 0.897 36 K CB 0.909 32.742 32.500 -1.113 0.000 1.283 36 K HN 0.028 nan 8.250 nan 0.000 0.477 37 E N 0.222 120.110 120.200 -0.519 0.000 2.281 37 E HA 0.098 4.447 4.350 -0.002 0.000 0.266 37 E C -1.579 174.955 176.600 -0.109 0.000 0.893 37 E CA -0.528 55.761 56.400 -0.186 0.000 0.798 37 E CB 1.584 31.254 29.700 -0.050 0.000 1.245 37 E HN 0.026 nan 8.360 nan 0.000 0.410 38 W N 3.503 124.730 121.300 -0.121 0.000 2.193 38 W HA 0.325 4.984 4.660 -0.001 0.000 0.338 38 W C -0.511 176.027 176.519 0.031 0.000 1.310 38 W CA 0.408 57.722 57.345 -0.051 0.000 1.243 38 W CB 0.575 30.044 29.460 0.015 0.000 1.165 38 W HN 0.544 nan 8.180 nan 0.000 0.566 39 A N 6.287 128.497 122.820 -1.016 0.000 2.609 39 A HA 0.479 4.798 4.320 -0.002 0.000 0.291 39 A C -0.322 176.437 177.584 -1.375 0.000 1.096 39 A CA -0.714 50.816 52.037 -0.845 0.000 0.684 39 A CB 1.184 20.096 19.000 -0.145 0.000 1.282 39 A HN 0.884 nan 8.150 nan 0.000 0.412 40 M N 1.124 120.187 119.600 -0.894 0.000 2.888 40 M HA 0.245 4.723 4.480 -0.002 0.000 0.216 40 M C -0.528 175.615 176.300 -0.262 0.000 1.291 40 M CA -0.248 54.709 55.300 -0.573 0.000 1.105 40 M CB -1.125 31.317 32.600 -0.263 0.000 1.581 40 M HN 0.435 nan 8.290 nan 0.000 0.439 41 N N 0.907 119.479 118.700 -0.213 0.000 2.503 41 N HA 0.025 4.764 4.740 -0.002 0.000 0.267 41 N C 1.081 176.464 175.510 -0.212 0.000 1.214 41 N CA -0.237 52.725 53.050 -0.147 0.000 0.959 41 N CB 2.198 40.446 38.487 -0.399 0.000 1.142 41 N HN 0.169 nan 8.380 nan 0.000 0.455 42 V N 1.120 121.020 119.914 -0.023 0.000 2.568 42 V HA -0.076 4.043 4.120 -0.002 0.000 0.253 42 V C 1.078 177.088 176.094 -0.140 0.000 1.072 42 V CA 2.078 64.402 62.300 0.040 0.000 1.084 42 V CB -1.214 30.754 31.823 0.241 0.000 0.676 42 V HN 1.043 nan 8.190 nan 0.000 0.469 43 G N -0.407 108.179 108.800 -0.357 0.000 2.795 43 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.664 43 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.664 43 G C -0.000 174.911 174.900 0.018 0.000 1.381 43 G CA 0.277 45.124 45.100 -0.422 0.000 0.853 43 G HN 0.424 nan 8.290 nan 0.000 0.545 44 D N -0.331 120.110 120.400 0.069 0.000 2.149 44 D HA 0.224 4.862 4.640 -0.002 0.000 0.201 44 D C 2.687 179.039 176.300 0.088 0.000 0.972 44 D CA 2.396 56.484 54.000 0.147 0.000 0.835 44 D CB -0.220 40.673 40.800 0.155 0.000 0.966 44 D HN 0.919 nan 8.370 nan 0.000 0.476 45 A N 0.691 123.552 122.820 0.068 0.000 1.845 45 A HA -0.187 4.132 4.320 -0.002 0.000 0.215 45 A C 2.084 179.707 177.584 0.066 0.000 1.195 45 A CA 1.498 53.593 52.037 0.096 0.000 0.616 45 A CB -0.488 18.617 19.000 0.174 0.000 0.832 45 A HN 0.142 nan 8.150 nan 0.000 0.443 46 K N -0.752 119.678 120.400 0.050 0.000 2.148 46 K HA -0.073 4.246 4.320 -0.002 0.000 0.204 46 K C 2.029 178.632 176.600 0.004 0.000 1.050 46 K CA 0.867 57.172 56.287 0.030 0.000 0.942 46 K CB -0.396 32.134 32.500 0.051 0.000 0.724 46 K HN 0.491 nan 8.250 nan 0.000 0.446 47 G N 1.289 110.112 108.800 0.038 0.000 2.432 47 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.219 47 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.219 47 G C 1.309 176.191 174.900 -0.030 0.000 1.135 47 G CA 0.457 45.569 45.100 0.021 0.000 0.767 47 G HN 0.321 nan 8.290 nan 0.000 0.550 48 Q N -0.431 119.364 119.800 -0.008 0.000 2.172 48 Q HA 0.051 4.390 4.340 -0.002 0.000 0.200 48 Q C 2.577 178.537 176.000 -0.066 0.000 0.964 48 Q CA 0.637 56.425 55.803 -0.024 0.000 0.855 48 Q CB -0.099 28.642 28.738 0.006 0.000 0.918 48 Q HN 0.554 nan 8.270 nan 0.000 0.444 49 I N 0.524 121.041 120.570 -0.089 0.000 2.202 49 I HA -0.298 3.871 4.170 -0.002 0.000 0.242 49 I C 2.573 178.561 176.117 -0.216 0.000 1.091 49 I CA 0.959 62.146 61.300 -0.189 0.000 1.368 49 I CB -0.267 37.598 38.000 -0.224 0.000 1.058 49 I HN 0.287 nan 8.210 nan 0.000 0.410 50 M N 0.918 120.410 119.600 -0.180 0.000 2.106 50 M HA -0.292 4.187 4.480 -0.002 0.000 0.259 50 M C 1.648 177.853 176.300 -0.158 0.000 1.068 50 M CA 2.118 57.294 55.300 -0.206 0.000 1.100 50 M CB -0.283 32.148 32.600 -0.281 0.000 1.351 50 M HN 0.158 nan 8.290 nan 0.000 0.404 51 D N 0.654 120.978 120.400 -0.127 0.000 2.117 51 D HA -0.101 4.537 4.640 -0.002 0.000 0.197 51 D C 2.016 178.270 176.300 -0.076 0.000 0.987 51 D CA 1.796 55.740 54.000 -0.094 0.000 0.829 51 D CB -0.350 40.406 40.800 -0.074 0.000 0.961 51 D HN 0.560 nan 8.370 nan 0.000 0.460 52 A N 0.442 123.210 122.820 -0.087 0.000 1.930 52 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 52 A C 2.493 180.048 177.584 -0.047 0.000 1.175 52 A CA 1.067 53.060 52.037 -0.073 0.000 0.627 52 A CB -0.621 18.325 19.000 -0.090 0.000 0.815 52 A HN 0.145 nan 8.150 nan 0.000 0.443 53 V N 0.667 120.554 119.914 -0.045 0.000 2.295 53 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 53 V C 2.449 178.634 176.094 0.152 0.000 1.049 53 V CA 1.705 64.062 62.300 0.095 0.000 1.024 53 V CB -0.671 31.168 31.823 0.027 0.000 0.648 53 V HN 0.508 nan 8.190 nan 0.000 0.447 54 I N 0.121 120.712 120.570 0.034 0.000 2.151 54 I HA -0.255 3.913 4.170 -0.002 0.000 0.243 54 I C 2.686 178.820 176.117 0.027 0.000 1.080 54 I CA 1.863 63.180 61.300 0.028 0.000 1.339 54 I CB -1.197 36.783 38.000 -0.032 0.000 1.039 54 I HN 0.343 nan 8.210 nan 0.000 0.409 55 R N 0.314 120.808 120.500 -0.009 0.000 2.096 55 R HA -0.205 4.133 4.340 -0.002 0.000 0.235 55 R C 2.209 178.474 176.300 -0.059 0.000 1.127 55 R CA 1.517 57.599 56.100 -0.031 0.000 0.968 55 R CB -0.293 29.982 30.300 -0.041 0.000 0.861 55 R HN 0.484 nan 8.270 nan 0.000 0.440 56 E N -0.092 120.049 120.200 -0.100 0.000 2.072 56 E HA -0.181 4.168 4.350 -0.002 0.000 0.191 56 E C 1.031 177.401 176.600 -0.383 0.000 0.985 56 E CA 1.194 57.416 56.400 -0.297 0.000 0.801 56 E CB 0.080 29.478 29.700 -0.503 0.000 0.750 56 E HN 0.387 nan 8.360 nan 0.000 0.452 57 Y N 0.170 120.470 120.300 0.001 0.000 2.478 57 Y HA 0.234 4.783 4.550 -0.002 0.000 0.261 57 Y C 0.667 176.569 175.900 0.004 0.000 1.127 57 Y CA 0.415 58.520 58.100 0.009 0.000 1.288 57 Y CB 0.529 39.001 38.460 0.020 0.000 1.084 57 Y HN -0.172 nan 8.280 nan 0.000 0.530 58 S N 1.410 117.168 115.700 0.097 0.000 3.378 58 S HA -0.142 4.326 4.470 -0.002 0.000 0.365 58 S C -2.484 172.155 174.600 0.065 0.000 0.951 58 S CA -0.064 58.169 58.200 0.055 0.000 1.274 58 S CB -1.697 61.517 63.200 0.024 0.000 0.915 58 S HN 0.313 nan 8.310 nan 0.000 0.513 59 P HA 0.232 nan 4.420 nan 0.000 0.268 59 P C 0.462 177.781 177.300 0.032 0.000 1.204 59 P CA -0.241 62.893 63.100 0.057 0.000 0.768 59 P CB 1.013 32.740 31.700 0.045 0.000 0.842 60 S N 1.219 116.937 115.700 0.029 0.000 2.458 60 S HA 0.053 4.522 4.470 -0.002 0.000 0.223 60 S C 0.642 175.250 174.600 0.013 0.000 1.019 60 S CA 0.397 58.608 58.200 0.019 0.000 0.937 60 S CB -0.207 63.005 63.200 0.020 0.000 0.788 60 S HN 0.422 nan 8.310 nan 0.000 0.511 61 L N 1.754 122.985 121.223 0.014 0.000 2.441 61 L HA 0.576 4.914 4.340 -0.002 0.000 0.270 61 L C -1.389 175.483 176.870 0.003 0.000 0.973 61 L CA -0.447 54.398 54.840 0.007 0.000 0.842 61 L CB 1.740 43.804 42.059 0.009 0.000 1.239 61 L HN -0.144 nan 8.230 nan 0.000 0.406 62 V N 5.130 125.041 119.914 -0.004 0.000 2.628 62 V HA 0.573 4.691 4.120 -0.002 0.000 0.306 62 V C -0.697 175.388 176.094 -0.016 0.000 1.045 62 V CA -0.706 61.591 62.300 -0.005 0.000 0.905 62 V CB 1.861 33.681 31.823 -0.005 0.000 0.997 62 V HN 0.667 nan 8.190 nan 0.000 0.436 63 L N 3.736 124.947 121.223 -0.020 0.000 2.313 63 L HA 0.628 4.967 4.340 -0.002 0.000 0.283 63 L C -0.271 176.578 176.870 -0.035 0.000 1.013 63 L CA 0.036 54.849 54.840 -0.046 0.000 0.816 63 L CB 1.484 43.502 42.059 -0.068 0.000 1.236 63 L HN 0.855 nan 8.230 nan 0.000 0.419 64 E N 5.138 125.315 120.200 -0.039 0.000 2.166 64 E HA 0.466 4.815 4.350 -0.002 0.000 0.275 64 E C -1.598 174.908 176.600 -0.156 0.000 0.941 64 E CA -0.665 55.722 56.400 -0.022 0.000 0.784 64 E CB 1.167 30.913 29.700 0.077 0.000 1.115 64 E HN 0.738 nan 8.360 nan 0.000 0.399 65 L N 4.487 125.523 121.223 -0.311 0.000 2.283 65 L HA 0.576 4.915 4.340 -0.002 0.000 0.281 65 L C 0.112 176.741 176.870 -0.402 0.000 1.033 65 L CA -0.456 54.082 54.840 -0.503 0.000 0.848 65 L CB 1.163 42.621 42.059 -1.001 0.000 1.226 65 L HN 0.870 nan 8.230 nan 0.000 0.429 66 G N 2.075 110.746 108.800 -0.215 0.000 3.238 66 G HA2 0.056 4.015 3.960 -0.002 0.000 0.684 66 G HA3 0.056 4.015 3.960 -0.002 0.000 0.684 66 G C 0.193 175.093 174.900 0.001 0.000 1.156 66 G CA -0.197 44.840 45.100 -0.106 0.000 1.048 66 G HN 0.769 nan 8.290 nan 0.000 0.462 67 A N 3.071 125.919 122.820 0.046 0.000 1.901 67 A HA 0.540 4.859 4.320 -0.002 0.000 0.210 67 A C 1.492 179.175 177.584 0.165 0.000 1.208 67 A CA 1.823 53.916 52.037 0.094 0.000 0.644 67 A CB -0.258 18.777 19.000 0.059 0.000 0.863 67 A HN 2.401 nan 8.150 nan 0.000 0.454 68 Y N -1.355 118.940 120.300 -0.008 0.000 2.852 68 Y HA -0.433 4.116 4.550 -0.002 0.000 0.469 68 Y C 1.580 177.406 175.900 -0.122 0.000 1.168 68 Y CA 1.255 59.273 58.100 -0.137 0.000 2.632 68 Y CB -1.522 36.839 38.460 -0.167 0.000 1.196 68 Y HN 0.339 nan 8.280 nan 0.000 0.624 69 C N 1.299 120.324 119.300 -0.459 0.000 2.906 69 C HA 0.570 5.029 4.460 -0.002 0.000 0.274 69 C C 1.598 176.523 174.990 -0.109 0.000 1.257 69 C CA 0.772 59.557 59.018 -0.389 0.000 1.695 69 C CB -0.387 27.024 27.740 -0.548 0.000 1.958 69 C HN 1.524 nan 8.230 nan 0.000 0.619 70 G N -0.075 108.727 108.800 0.004 0.000 2.157 70 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.239 70 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.239 70 G C 0.447 175.395 174.900 0.079 0.000 0.982 70 G CA 0.464 45.588 45.100 0.041 0.000 0.650 70 G HN 0.497 nan 8.290 nan 0.000 0.527 71 Y N 2.541 122.849 120.300 0.014 0.000 2.097 71 Y HA -0.154 4.395 4.550 -0.002 0.000 0.282 71 Y C 2.933 178.846 175.900 0.022 0.000 1.152 71 Y CA 3.259 61.377 58.100 0.029 0.000 1.136 71 Y CB -0.294 38.201 38.460 0.057 0.000 0.975 71 Y HN 0.572 nan 8.280 nan 0.000 0.498 72 S N 0.271 116.091 115.700 0.201 0.000 2.402 72 S HA -0.129 4.340 4.470 -0.002 0.000 0.229 72 S C 2.183 176.749 174.600 -0.058 0.000 1.021 72 S CA 0.717 58.943 58.200 0.044 0.000 0.974 72 S CB -1.010 62.292 63.200 0.171 0.000 0.800 72 S HN 0.545 nan 8.310 nan 0.000 0.484 73 A N 1.738 124.560 122.820 0.003 0.000 1.902 73 A HA 0.046 4.365 4.320 -0.002 0.000 0.217 73 A C 2.412 179.955 177.584 -0.067 0.000 1.181 73 A CA 1.691 53.715 52.037 -0.021 0.000 0.623 73 A CB -1.163 17.841 19.000 0.006 0.000 0.818 73 A HN 0.432 nan 8.150 nan 0.000 0.443 74 V N 0.053 119.911 119.914 -0.093 0.000 2.343 74 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 74 V C 2.662 178.656 176.094 -0.167 0.000 1.051 74 V CA 2.153 64.381 62.300 -0.119 0.000 1.036 74 V CB -0.807 30.940 31.823 -0.126 0.000 0.654 74 V HN 0.504 nan 8.190 nan 0.000 0.451 75 R N -0.705 119.642 120.500 -0.255 0.000 2.083 75 R HA -0.161 4.178 4.340 -0.002 0.000 0.237 75 R C 2.308 178.507 176.300 -0.169 0.000 1.137 75 R CA 1.892 57.841 56.100 -0.251 0.000 0.951 75 R CB -0.357 29.758 30.300 -0.309 0.000 0.851 75 R HN 0.460 nan 8.270 nan 0.000 0.434 76 M N -0.613 118.893 119.600 -0.156 0.000 2.160 76 M HA -0.025 4.454 4.480 -0.002 0.000 0.264 76 M C 2.527 178.776 176.300 -0.085 0.000 1.073 76 M CA 1.390 56.615 55.300 -0.124 0.000 1.142 76 M CB -0.232 32.291 32.600 -0.129 0.000 1.358 76 M HN 0.181 nan 8.290 nan 0.000 0.422 77 A N 1.382 124.157 122.820 -0.075 0.000 1.978 77 A HA -0.197 4.121 4.320 -0.002 0.000 0.220 77 A C 2.099 179.652 177.584 -0.053 0.000 1.170 77 A CA 1.852 53.857 52.037 -0.053 0.000 0.636 77 A CB -0.877 18.096 19.000 -0.044 0.000 0.810 77 A HN 0.618 nan 8.150 nan 0.000 0.448 78 R N -0.275 120.186 120.500 -0.065 0.000 2.241 78 R HA 0.044 4.383 4.340 -0.002 0.000 0.224 78 R C 1.002 177.272 176.300 -0.051 0.000 1.101 78 R CA 1.551 57.616 56.100 -0.058 0.000 0.995 78 R CB -0.426 29.834 30.300 -0.067 0.000 0.870 78 R HN 0.479 nan 8.270 nan 0.000 0.463 79 L N 1.048 122.239 121.223 -0.053 0.000 2.693 79 L HA 0.310 4.648 4.340 -0.002 0.000 0.235 79 L C 0.391 177.242 176.870 -0.033 0.000 1.127 79 L CA -0.386 54.428 54.840 -0.044 0.000 0.914 79 L CB 0.266 42.294 42.059 -0.052 0.000 1.193 79 L HN 0.074 nan 8.230 nan 0.000 0.502 80 L N 0.944 122.148 121.223 -0.031 0.000 2.426 80 L HA 0.111 4.450 4.340 -0.002 0.000 0.271 80 L C 0.623 177.483 176.870 -0.017 0.000 1.169 80 L CA -0.253 54.574 54.840 -0.020 0.000 0.836 80 L CB 0.429 42.476 42.059 -0.020 0.000 1.112 80 L HN 0.165 nan 8.230 nan 0.000 0.465 81 Q N 2.737 122.531 119.800 -0.010 0.000 2.492 81 Q HA 0.208 4.547 4.340 -0.002 0.000 0.238 81 Q C -2.109 173.886 176.000 -0.009 0.000 1.045 81 Q CA -1.651 54.146 55.803 -0.009 0.000 0.934 81 Q CB -0.073 28.662 28.738 -0.004 0.000 1.276 81 Q HN 0.317 nan 8.270 nan 0.000 0.521 82 P HA -0.008 nan 4.420 nan 0.000 0.262 82 P C 0.510 177.807 177.300 -0.004 0.000 1.182 82 P CA 1.251 64.347 63.100 -0.008 0.000 0.761 82 P CB 0.208 31.903 31.700 -0.008 0.000 0.795 83 G N 1.796 110.594 108.800 -0.004 0.000 2.225 83 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.254 83 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.254 83 G C 0.473 175.374 174.900 0.001 0.000 0.988 83 G CA 0.040 45.140 45.100 -0.001 0.000 0.625 83 G HN 0.857 nan 8.290 nan 0.000 0.527 84 A N -0.358 122.462 122.820 -0.000 0.000 2.332 84 A HA 0.847 5.165 4.320 -0.002 0.000 0.258 84 A C 0.454 178.036 177.584 -0.003 0.000 1.087 84 A CA 0.974 53.012 52.037 0.001 0.000 0.802 84 A CB 0.744 19.745 19.000 0.000 0.000 1.042 84 A HN 1.292 nan 8.150 nan 0.000 0.489 85 R N 0.178 120.676 120.500 -0.002 0.000 2.621 85 R HA 0.600 4.939 4.340 -0.002 0.000 0.284 85 R C -1.934 174.360 176.300 -0.010 0.000 0.998 85 R CA -0.497 55.600 56.100 -0.005 0.000 0.895 85 R CB 1.249 31.550 30.300 0.001 0.000 1.195 85 R HN 0.746 nan 8.270 nan 0.000 0.450 86 L N 4.954 126.168 121.223 -0.015 0.000 2.313 86 L HA 0.590 4.929 4.340 -0.002 0.000 0.283 86 L C -1.633 175.220 176.870 -0.029 0.000 1.013 86 L CA -0.376 54.452 54.840 -0.020 0.000 0.816 86 L CB 1.393 43.440 42.059 -0.021 0.000 1.236 86 L HN 0.674 nan 8.230 nan 0.000 0.419 87 L N 4.493 125.691 121.223 -0.043 0.000 2.282 87 L HA 0.573 4.912 4.340 -0.002 0.000 0.288 87 L C 0.037 176.861 176.870 -0.075 0.000 1.033 87 L CA -0.394 54.402 54.840 -0.073 0.000 0.807 87 L CB 1.689 43.685 42.059 -0.105 0.000 1.209 87 L HN 0.640 nan 8.230 nan 0.000 0.423 88 T N 4.509 119.017 114.554 -0.078 0.000 2.841 88 T HA 0.584 4.933 4.350 -0.002 0.000 0.285 88 T C -0.470 174.174 174.700 -0.094 0.000 0.991 88 T CA -0.535 61.523 62.100 -0.069 0.000 0.966 88 T CB 0.788 69.641 68.868 -0.025 0.000 0.962 88 T HN 0.431 nan 8.240 nan 0.000 0.438 89 M N 4.024 123.554 119.600 -0.117 0.000 2.157 89 M HA 0.511 4.990 4.480 -0.002 0.000 0.354 89 M C -0.522 175.721 176.300 -0.095 0.000 1.170 89 M CA -0.602 54.624 55.300 -0.123 0.000 1.060 89 M CB 1.354 33.861 32.600 -0.155 0.000 1.615 89 M HN 0.526 nan 8.290 nan 0.000 0.460 90 E N 3.648 123.810 120.200 -0.063 0.000 2.302 90 E HA 0.236 4.584 4.350 -0.002 0.000 0.263 90 E C -0.005 176.574 176.600 -0.035 0.000 0.897 90 E CA -0.345 56.036 56.400 -0.032 0.000 0.809 90 E CB 1.145 30.861 29.700 0.028 0.000 1.270 90 E HN 0.768 nan 8.360 nan 0.000 0.410 91 M N 2.418 121.980 119.600 -0.063 0.000 2.492 91 M HA 0.229 4.708 4.480 -0.002 0.000 0.262 91 M C 0.406 176.669 176.300 -0.061 0.000 1.090 91 M CA 0.535 55.799 55.300 -0.060 0.000 1.110 91 M CB 0.200 32.754 32.600 -0.077 0.000 1.407 91 M HN 0.187 nan 8.290 nan 0.000 0.470 92 N N 2.813 121.466 118.700 -0.078 0.000 2.420 92 N HA 0.227 4.966 4.740 -0.002 0.000 0.249 92 N C -2.067 173.387 175.510 -0.094 0.000 1.033 92 N CA -1.850 51.102 53.050 -0.164 0.000 0.944 92 N CB 1.379 39.598 38.487 -0.447 0.000 1.113 92 N HN 0.051 nan 8.380 nan 0.000 0.502 93 P HA -0.053 nan 4.420 nan 0.000 0.221 93 P C 0.321 177.619 177.300 -0.003 0.000 1.150 93 P CA 0.928 64.015 63.100 -0.023 0.000 0.800 93 P CB 0.621 32.309 31.700 -0.020 0.000 0.787 94 D N -0.859 119.520 120.400 -0.035 0.000 2.117 94 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 94 D C 2.040 178.432 176.300 0.154 0.000 0.982 94 D CA 1.182 55.200 54.000 0.030 0.000 0.828 94 D CB -0.765 40.041 40.800 0.010 0.000 0.967 94 D HN 0.167 nan 8.370 nan 0.000 0.464 95 Y N 1.376 121.689 120.300 0.020 0.000 2.200 95 Y HA 0.018 4.567 4.550 -0.002 0.000 0.290 95 Y C 2.570 178.459 175.900 -0.019 0.000 1.137 95 Y CA 0.079 58.179 58.100 0.000 0.000 1.163 95 Y CB -1.253 37.253 38.460 0.077 0.000 0.988 95 Y HN -0.091 nan 8.280 nan 0.000 0.518 96 A N 0.210 123.124 122.820 0.156 0.000 1.978 96 A HA -0.122 4.196 4.320 -0.002 0.000 0.220 96 A C 2.538 180.151 177.584 0.047 0.000 1.170 96 A CA 1.934 54.017 52.037 0.076 0.000 0.636 96 A CB -1.049 17.977 19.000 0.044 0.000 0.810 96 A HN 0.377 nan 8.150 nan 0.000 0.448 97 A N -0.067 122.781 122.820 0.048 0.000 1.898 97 A HA -0.030 4.289 4.320 -0.002 0.000 0.216 97 A C 2.032 179.626 177.584 0.016 0.000 1.181 97 A CA 1.505 53.559 52.037 0.028 0.000 0.620 97 A CB -0.427 18.588 19.000 0.026 0.000 0.819 97 A HN 0.413 nan 8.150 nan 0.000 0.442 98 I N 0.046 120.625 120.570 0.014 0.000 2.202 98 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 98 I C 2.510 178.605 176.117 -0.037 0.000 1.091 98 I CA 1.949 63.231 61.300 -0.030 0.000 1.368 98 I CB -1.881 36.073 38.000 -0.076 0.000 1.058 98 I HN 0.244 nan 8.210 nan 0.000 0.410 99 T N 0.444 114.984 114.554 -0.024 0.000 2.699 99 T HA -0.273 4.075 4.350 -0.002 0.000 0.268 99 T C 1.854 176.555 174.700 0.002 0.000 1.036 99 T CA 1.822 63.914 62.100 -0.013 0.000 1.147 99 T CB -0.236 68.637 68.868 0.008 0.000 0.862 99 T HN 0.227 nan 8.240 nan 0.000 0.446 100 Q N 1.100 120.905 119.800 0.009 0.000 2.084 100 Q HA -0.095 4.244 4.340 -0.002 0.000 0.202 100 Q C 2.276 178.288 176.000 0.020 0.000 0.978 100 Q CA 1.668 57.479 55.803 0.014 0.000 0.844 100 Q CB -0.296 28.451 28.738 0.015 0.000 0.898 100 Q HN 0.596 nan 8.270 nan 0.000 0.426 101 Q N -0.996 118.813 119.800 0.015 0.000 2.124 101 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 101 Q C 1.971 178.001 176.000 0.051 0.000 0.977 101 Q CA 1.527 57.346 55.803 0.027 0.000 0.850 101 Q CB -0.151 28.587 28.738 0.000 0.000 0.901 101 Q HN 0.365 nan 8.270 nan 0.000 0.429 102 M N 0.427 120.040 119.600 0.022 0.000 2.099 102 M HA -0.112 4.367 4.480 -0.002 0.000 0.262 102 M C 1.715 178.061 176.300 0.077 0.000 1.067 102 M CA 1.528 56.851 55.300 0.038 0.000 1.124 102 M CB -0.070 32.527 32.600 -0.005 0.000 1.353 102 M HN 0.138 nan 8.290 nan 0.000 0.410 103 L N -0.172 121.077 121.223 0.043 0.000 2.046 103 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 103 L C 2.073 178.967 176.870 0.039 0.000 1.077 103 L CA 1.001 55.860 54.840 0.031 0.000 0.747 103 L CB -1.013 41.054 42.059 0.012 0.000 0.896 103 L HN 0.329 nan 8.230 nan 0.000 0.432 104 N N -0.054 118.676 118.700 0.050 0.000 2.120 104 N HA -0.229 4.509 4.740 -0.002 0.000 0.188 104 N C 1.698 177.241 175.510 0.055 0.000 1.024 104 N CA 1.351 54.427 53.050 0.043 0.000 0.852 104 N CB -0.521 37.995 38.487 0.049 0.000 1.003 104 N HN 0.204 nan 8.380 nan 0.000 0.424 105 F N 1.424 121.357 119.950 -0.028 0.000 2.171 105 F HA -0.046 4.479 4.527 -0.002 0.000 0.300 105 F C 2.082 177.864 175.800 -0.031 0.000 1.090 105 F CA 1.161 59.143 58.000 -0.030 0.000 1.293 105 F CB -0.159 38.821 39.000 -0.033 0.000 1.013 105 F HN 0.040 nan 8.300 nan 0.000 0.486 106 A N -0.338 122.534 122.820 0.086 0.000 2.167 106 A HA 0.275 4.594 4.320 -0.002 0.000 0.214 106 A C 1.875 179.421 177.584 -0.064 0.000 1.151 106 A CA 0.889 52.931 52.037 0.007 0.000 0.735 106 A CB -1.374 17.649 19.000 0.039 0.000 0.802 106 A HN 0.943 nan 8.150 nan 0.000 0.467 107 G N -1.364 107.395 108.800 -0.068 0.000 2.147 107 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.244 107 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.244 107 G C 0.440 175.315 174.900 -0.043 0.000 1.005 107 G CA 0.468 45.527 45.100 -0.068 0.000 0.713 107 G HN 0.545 nan 8.290 nan 0.000 0.515 108 L N 0.742 121.948 121.223 -0.028 0.000 2.769 108 L HA 0.153 4.492 4.340 -0.002 0.000 0.240 108 L C 2.622 179.482 176.870 -0.016 0.000 1.163 108 L CA 0.506 55.331 54.840 -0.024 0.000 0.962 108 L CB 0.212 42.255 42.059 -0.027 0.000 1.258 108 L HN 0.437 nan 8.230 nan 0.000 0.513 109 Q N -0.296 119.497 119.800 -0.012 0.000 2.291 109 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 109 Q C 0.548 176.545 176.000 -0.006 0.000 0.976 109 Q CA 1.587 57.387 55.803 -0.005 0.000 0.875 109 Q CB -0.260 28.477 28.738 -0.001 0.000 0.927 109 Q HN 0.356 nan 8.270 nan 0.000 0.450 110 D N 0.594 120.988 120.400 -0.010 0.000 2.347 110 D HA -0.010 4.629 4.640 -0.002 0.000 0.215 110 D C 1.108 177.403 176.300 -0.008 0.000 0.976 110 D CA 0.563 54.559 54.000 -0.008 0.000 0.884 110 D CB 0.271 41.065 40.800 -0.011 0.000 0.915 110 D HN 0.221 nan 8.370 nan 0.000 0.526 111 K N -0.103 120.290 120.400 -0.011 0.000 2.361 111 K HA 0.175 4.494 4.320 -0.002 0.000 0.194 111 K C 0.060 176.653 176.600 -0.012 0.000 1.032 111 K CA 0.135 56.414 56.287 -0.012 0.000 1.048 111 K CB 1.836 34.325 32.500 -0.018 0.000 0.842 111 K HN -0.024 nan 8.250 nan 0.000 0.526 112 V N 1.549 121.457 119.914 -0.010 0.000 2.638 112 V HA 0.279 4.398 4.120 -0.002 0.000 0.306 112 V C -0.502 175.586 176.094 -0.009 0.000 1.052 112 V CA -0.805 61.487 62.300 -0.012 0.000 0.885 112 V CB 2.079 33.894 31.823 -0.013 0.000 0.999 112 V HN -0.036 nan 8.190 nan 0.000 0.424 113 T N 5.591 120.136 114.554 -0.016 0.000 2.770 113 T HA 0.622 4.971 4.350 -0.002 0.000 0.283 113 T C -0.185 174.493 174.700 -0.037 0.000 0.988 113 T CA -0.180 61.911 62.100 -0.015 0.000 0.957 113 T CB 0.968 69.832 68.868 -0.008 0.000 0.930 113 T HN 0.407 nan 8.240 nan 0.000 0.443 114 I N 3.923 124.479 120.570 -0.024 0.000 2.371 114 I HA 0.287 4.456 4.170 -0.002 0.000 0.290 114 I C -0.181 175.906 176.117 -0.049 0.000 1.028 114 I CA -0.521 60.760 61.300 -0.033 0.000 1.345 114 I CB 0.673 38.668 38.000 -0.009 0.000 1.407 114 I HN 0.354 nan 8.210 nan 0.000 0.501 115 L N 6.321 127.486 121.223 -0.096 0.000 2.276 115 L HA 0.349 4.687 4.340 -0.002 0.000 0.286 115 L C -0.155 176.673 176.870 -0.070 0.000 1.024 115 L CA -0.518 54.245 54.840 -0.128 0.000 0.826 115 L CB 0.937 42.817 42.059 -0.299 0.000 1.211 115 L HN 0.532 nan 8.230 nan 0.000 0.422 116 N N 2.700 121.387 118.700 -0.021 0.000 2.406 116 N HA 0.657 5.395 4.740 -0.002 0.000 0.251 116 N C -0.189 175.318 175.510 -0.005 0.000 1.069 116 N CA 0.330 53.375 53.050 -0.009 0.000 0.947 116 N CB 1.183 39.675 38.487 0.007 0.000 1.111 116 N HN 0.815 nan 8.380 nan 0.000 0.497 117 G N 0.724 109.512 108.800 -0.020 0.000 2.336 117 G HA2 0.466 4.424 3.960 -0.002 0.000 0.300 117 G HA3 0.466 4.424 3.960 -0.002 0.000 0.300 117 G C -1.682 173.199 174.900 -0.030 0.000 1.375 117 G CA -0.351 44.740 45.100 -0.014 0.000 0.885 117 G HN 0.616 nan 8.290 nan 0.000 0.599 118 A N -0.075 122.735 122.820 -0.017 0.000 2.327 118 A HA 0.672 4.990 4.320 -0.002 0.000 0.283 118 A C 1.720 179.297 177.584 -0.012 0.000 1.127 118 A CA 0.859 52.886 52.037 -0.017 0.000 0.810 118 A CB 0.706 19.707 19.000 0.001 0.000 1.066 118 A HN 2.177 nan 8.150 nan 0.000 0.492 119 S N 1.568 117.262 115.700 -0.010 0.000 2.383 119 S HA -0.281 4.188 4.470 -0.002 0.000 0.229 119 S C 1.696 176.301 174.600 0.008 0.000 1.030 119 S CA 1.522 59.711 58.200 -0.019 0.000 1.002 119 S CB -0.495 62.697 63.200 -0.012 0.000 0.829 119 S HN 0.870 nan 8.310 nan 0.000 0.467 120 Q N 1.488 121.306 119.800 0.030 0.000 2.226 120 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 120 Q C 0.805 176.819 176.000 0.024 0.000 0.975 120 Q CA 1.655 57.476 55.803 0.030 0.000 0.866 120 Q CB -0.600 28.159 28.738 0.035 0.000 0.915 120 Q HN 0.544 nan 8.270 nan 0.000 0.440 121 D N 0.824 121.237 120.400 0.022 0.000 2.216 121 D HA 0.089 4.728 4.640 -0.002 0.000 0.208 121 D C 2.205 178.527 176.300 0.038 0.000 0.960 121 D CA 0.550 54.566 54.000 0.028 0.000 0.861 121 D CB 0.119 40.936 40.800 0.028 0.000 0.985 121 D HN 0.240 nan 8.370 nan 0.000 0.493 122 L N 0.364 121.600 121.223 0.023 0.000 2.209 122 L HA 0.096 4.434 4.340 -0.002 0.000 0.207 122 L C 2.442 179.324 176.870 0.021 0.000 1.094 122 L CA 0.219 55.075 54.840 0.027 0.000 0.790 122 L CB -0.026 42.005 42.059 -0.046 0.000 0.932 122 L HN -0.085 nan 8.230 nan 0.000 0.447 123 I N 0.628 121.198 120.570 -0.001 0.000 2.163 123 I HA -0.207 3.962 4.170 -0.002 0.000 0.243 123 I C -0.384 175.749 176.117 0.026 0.000 1.085 123 I CA 1.549 62.847 61.300 -0.003 0.000 1.347 123 I CB -1.130 36.863 38.000 -0.011 0.000 1.044 123 I HN 0.217 nan 8.210 nan 0.000 0.408 124 P HA -0.140 nan 4.420 nan 0.000 0.223 124 P C 1.167 178.502 177.300 0.058 0.000 1.151 124 P CA 1.188 64.311 63.100 0.038 0.000 0.787 124 P CB -0.063 31.656 31.700 0.032 0.000 0.788 125 Q N -1.011 118.844 119.800 0.092 0.000 2.432 125 Q HA 0.057 4.396 4.340 -0.002 0.000 0.205 125 Q C 1.948 178.080 176.000 0.220 0.000 0.945 125 Q CA 0.429 56.317 55.803 0.141 0.000 0.924 125 Q CB -0.420 28.443 28.738 0.208 0.000 1.016 125 Q HN 0.321 nan 8.270 nan 0.000 0.503 126 L N 0.580 121.914 121.223 0.186 0.000 2.012 126 L HA -0.242 4.096 4.340 -0.002 0.000 0.210 126 L C 2.205 179.166 176.870 0.152 0.000 1.073 126 L CA 1.511 56.470 54.840 0.200 0.000 0.748 126 L CB -0.267 41.834 42.059 0.070 0.000 0.891 126 L HN 0.144 nan 8.230 nan 0.000 0.431 127 K N -0.469 119.983 120.400 0.086 0.000 2.103 127 K HA -0.181 4.138 4.320 -0.002 0.000 0.204 127 K C 2.103 178.727 176.600 0.041 0.000 1.052 127 K CA 1.085 57.406 56.287 0.056 0.000 0.945 127 K CB 0.086 32.608 32.500 0.037 0.000 0.722 127 K HN -0.007 nan 8.250 nan 0.000 0.443 128 K N 1.198 121.616 120.400 0.030 0.000 2.056 128 K HA -0.028 4.290 4.320 -0.002 0.000 0.205 128 K C 1.920 178.490 176.600 -0.050 0.000 1.035 128 K CA 1.339 57.623 56.287 -0.005 0.000 0.955 128 K CB 0.022 32.517 32.500 -0.009 0.000 0.769 128 K HN -0.157 nan 8.250 nan 0.000 0.447 129 K N -1.104 119.238 120.400 -0.096 0.000 2.097 129 K HA -0.101 4.217 4.320 -0.002 0.000 0.205 129 K C 0.966 177.291 176.600 -0.458 0.000 1.050 129 K CA 1.411 57.514 56.287 -0.306 0.000 0.938 129 K CB 0.002 32.247 32.500 -0.424 0.000 0.718 129 K HN 0.212 nan 8.250 nan 0.000 0.442 130 Y N 0.167 120.465 120.300 -0.003 0.000 2.507 130 Y HA 0.148 4.697 4.550 -0.001 0.000 0.254 130 Y C -0.073 175.826 175.900 -0.002 0.000 1.171 130 Y CA -0.120 57.978 58.100 -0.003 0.000 1.238 130 Y CB 0.386 38.843 38.460 -0.005 0.000 1.148 130 Y HN 0.177 nan 8.280 nan 0.000 0.525 131 D N -0.005 120.439 120.400 0.073 0.000 2.811 131 D HA -0.177 4.462 4.640 -0.002 0.000 0.231 131 D C -0.562 175.772 176.300 0.058 0.000 1.157 131 D CA 0.362 54.390 54.000 0.047 0.000 0.716 131 D CB -0.910 39.905 40.800 0.024 0.000 1.077 131 D HN 0.027 nan 8.370 nan 0.000 0.428 132 V N 0.339 120.298 119.914 0.075 0.000 2.775 132 V HA 0.169 4.288 4.120 -0.002 0.000 0.299 132 V C 1.318 177.435 176.094 0.039 0.000 1.062 132 V CA 0.316 62.648 62.300 0.053 0.000 1.063 132 V CB 1.674 33.528 31.823 0.052 0.000 0.994 132 V HN 0.203 nan 8.190 nan 0.000 0.483 133 D N 1.890 122.308 120.400 0.030 0.000 2.634 133 D HA 0.084 4.722 4.640 -0.002 0.000 0.262 133 D C 0.735 177.049 176.300 0.024 0.000 1.354 133 D CA 1.190 55.206 54.000 0.026 0.000 1.028 133 D CB 0.391 41.205 40.800 0.024 0.000 1.061 133 D HN 0.726 nan 8.370 nan 0.000 0.387 134 T N -1.230 113.338 114.554 0.024 0.000 2.916 134 T HA 0.659 5.008 4.350 -0.002 0.000 0.292 134 T C -0.034 174.677 174.700 0.018 0.000 1.055 134 T CA -0.908 61.204 62.100 0.021 0.000 1.009 134 T CB 1.392 70.278 68.868 0.030 0.000 1.118 134 T HN 0.060 nan 8.240 nan 0.000 0.497 135 L N 1.715 122.945 121.223 0.011 0.000 2.325 135 L HA 0.408 4.747 4.340 -0.002 0.000 0.279 135 L C 0.608 177.489 176.870 0.017 0.000 1.054 135 L CA -0.892 53.953 54.840 0.008 0.000 0.804 135 L CB 0.965 43.020 42.059 -0.006 0.000 1.200 135 L HN 0.749 nan 8.230 nan 0.000 0.436 136 D N 1.920 122.331 120.400 0.018 0.000 2.271 136 D HA 0.087 4.726 4.640 -0.002 0.000 0.206 136 D C 0.257 176.562 176.300 0.009 0.000 0.967 136 D CA 1.074 55.089 54.000 0.025 0.000 0.867 136 D CB 0.830 41.650 40.800 0.034 0.000 0.960 136 D HN 0.391 nan 8.370 nan 0.000 0.509 137 M N 0.448 120.050 119.600 0.004 0.000 2.471 137 M HA 0.294 4.773 4.480 -0.002 0.000 0.284 137 M C -2.398 173.905 176.300 0.006 0.000 1.203 137 M CA -0.501 54.796 55.300 -0.004 0.000 0.915 137 M CB 2.699 35.293 32.600 -0.010 0.000 1.734 137 M HN -0.388 nan 8.290 nan 0.000 0.485 138 V N 3.903 123.826 119.914 0.015 0.000 2.577 138 V HA 0.512 4.631 4.120 -0.002 0.000 0.303 138 V C -1.354 174.771 176.094 0.052 0.000 1.042 138 V CA -0.585 61.717 62.300 0.004 0.000 0.872 138 V CB 1.740 33.544 31.823 -0.031 0.000 0.998 138 V HN 0.721 nan 8.190 nan 0.000 0.423 139 F N 6.338 126.210 119.950 -0.129 0.000 2.361 139 F HA 0.707 5.233 4.527 -0.002 0.000 0.364 139 F C -0.621 175.040 175.800 -0.231 0.000 1.120 139 F CA -1.297 56.616 58.000 -0.146 0.000 1.102 139 F CB 1.042 39.982 39.000 -0.100 0.000 1.183 139 F HN 0.307 nan 8.300 nan 0.000 0.476 140 L N 6.436 127.229 121.223 -0.716 0.000 2.260 140 L HA 0.335 4.674 4.340 -0.002 0.000 0.289 140 L C -0.156 176.054 176.870 -1.100 0.000 1.057 140 L CA 0.150 54.411 54.840 -0.965 0.000 0.811 140 L CB 0.936 42.255 42.059 -1.233 0.000 1.184 140 L HN 0.555 nan 8.230 nan 0.000 0.429 141 D N 0.426 120.410 120.400 -0.694 0.000 3.279 141 D HA 0.079 4.717 4.640 -0.002 0.000 0.336 141 D C -0.044 176.290 176.300 0.056 0.000 1.512 141 D CA -0.172 53.631 54.000 -0.328 0.000 0.754 141 D CB 0.189 40.568 40.800 -0.702 0.000 1.278 141 D HN 0.531 nan 8.370 nan 0.000 0.553 142 H N -1.975 117.098 119.070 0.006 0.000 3.330 142 H HA 0.458 5.013 4.556 -0.002 0.000 0.229 142 H C 0.080 175.555 175.328 0.246 0.000 1.635 142 H CA -1.027 55.001 56.048 -0.034 0.000 1.676 142 H CB -0.683 28.969 29.762 -0.183 0.000 1.440 142 H HN 0.003 nan 8.280 nan 0.000 0.967 143 W N 1.128 122.383 121.300 -0.074 0.000 2.223 143 W HA 0.097 4.756 4.660 -0.001 0.000 0.334 143 W C 0.966 177.292 176.519 -0.321 0.000 1.334 143 W CA -1.009 56.238 57.345 -0.165 0.000 1.246 143 W CB 0.690 30.071 29.460 -0.131 0.000 1.184 143 W HN 0.358 nan 8.180 nan 0.000 0.563 144 K N 1.812 122.152 120.400 -0.100 0.000 2.288 144 K HA -0.145 4.174 4.320 -0.002 0.000 0.201 144 K C 1.386 177.774 176.600 -0.354 0.000 1.048 144 K CA 1.244 57.226 56.287 -0.508 0.000 0.956 144 K CB -0.611 31.602 32.500 -0.478 0.000 0.746 144 K HN 0.591 nan 8.250 nan 0.000 0.461 145 D N 0.255 120.560 120.400 -0.159 0.000 2.350 145 D HA -0.162 4.476 4.640 -0.002 0.000 0.216 145 D C 1.318 177.584 176.300 -0.056 0.000 0.968 145 D CA 0.607 54.555 54.000 -0.088 0.000 0.894 145 D CB -0.056 40.714 40.800 -0.051 0.000 0.909 145 D HN 0.095 nan 8.370 nan 0.000 0.520 146 R N -0.974 119.460 120.500 -0.110 0.000 2.312 146 R HA 0.038 4.377 4.340 -0.002 0.000 0.205 146 R C 1.348 177.684 176.300 0.060 0.000 0.904 146 R CA -0.170 55.872 56.100 -0.098 0.000 1.052 146 R CB -0.066 30.069 30.300 -0.275 0.000 1.014 146 R HN 0.167 nan 8.270 nan 0.000 0.503 147 Y N 1.006 121.218 120.300 -0.147 0.000 2.097 147 Y HA -0.259 4.290 4.550 -0.002 0.000 0.282 147 Y C 2.202 178.154 175.900 0.086 0.000 1.152 147 Y CA 0.967 59.020 58.100 -0.078 0.000 1.136 147 Y CB -0.676 37.602 38.460 -0.304 0.000 0.975 147 Y HN 0.018 nan 8.280 nan 0.000 0.498 148 L N 0.681 122.087 121.223 0.306 0.000 2.023 148 L HA -0.010 4.329 4.340 -0.002 0.000 0.205 148 L C -0.742 176.170 176.870 0.071 0.000 1.073 148 L CA 1.710 56.685 54.840 0.226 0.000 0.745 148 L CB -1.925 40.216 42.059 0.138 0.000 0.900 148 L HN -0.026 nan 8.230 nan 0.000 0.435 149 P HA -0.127 nan 4.420 nan 0.000 0.216 149 P C 0.843 178.168 177.300 0.041 0.000 1.150 149 P CA 1.556 64.668 63.100 0.020 0.000 0.837 149 P CB -0.090 31.625 31.700 0.024 0.000 0.786 150 D N -1.432 119.021 120.400 0.087 0.000 2.183 150 D HA -0.078 4.561 4.640 -0.002 0.000 0.203 150 D C 1.876 178.213 176.300 0.062 0.000 0.969 150 D CA 1.232 55.283 54.000 0.085 0.000 0.842 150 D CB -0.917 39.970 40.800 0.145 0.000 0.957 150 D HN 0.122 nan 8.370 nan 0.000 0.484 151 T N 1.040 115.653 114.554 0.098 0.000 2.746 151 T HA -0.065 4.284 4.350 -0.002 0.000 0.267 151 T C 2.182 176.926 174.700 0.074 0.000 1.039 151 T CA 0.601 62.777 62.100 0.127 0.000 1.142 151 T CB -0.213 68.811 68.868 0.260 0.000 0.866 151 T HN 0.129 nan 8.240 nan 0.000 0.444 152 L N 0.279 121.500 121.223 -0.004 0.000 2.093 152 L HA -0.022 4.317 4.340 -0.002 0.000 0.208 152 L C 2.408 179.279 176.870 0.001 0.000 1.085 152 L CA 0.627 55.445 54.840 -0.037 0.000 0.755 152 L CB -0.487 41.503 42.059 -0.114 0.000 0.904 152 L HN 0.216 nan 8.230 nan 0.000 0.435 153 L N -0.200 121.028 121.223 0.007 0.000 2.056 153 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 153 L C 2.295 179.168 176.870 0.005 0.000 1.078 153 L CA 1.607 56.453 54.840 0.010 0.000 0.749 153 L CB -0.338 41.730 42.059 0.015 0.000 0.901 153 L HN 0.088 nan 8.230 nan 0.000 0.433 154 L N -0.746 120.478 121.223 0.001 0.000 2.046 154 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 154 L C 2.517 179.360 176.870 -0.044 0.000 1.077 154 L CA 1.511 56.339 54.840 -0.020 0.000 0.747 154 L CB -0.582 41.463 42.059 -0.024 0.000 0.896 154 L HN 0.345 nan 8.230 nan 0.000 0.432 155 E N -0.023 120.154 120.200 -0.039 0.000 2.051 155 E HA -0.268 4.081 4.350 -0.002 0.000 0.192 155 E C 2.177 178.774 176.600 -0.004 0.000 0.991 155 E CA 1.151 57.518 56.400 -0.055 0.000 0.799 155 E CB -0.043 29.671 29.700 0.023 0.000 0.748 155 E HN 0.324 nan 8.360 nan 0.000 0.449 156 K N 0.596 121.004 120.400 0.013 0.000 2.097 156 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 156 K C 1.929 178.539 176.600 0.017 0.000 1.049 156 K CA 1.290 57.590 56.287 0.021 0.000 0.933 156 K CB -0.066 32.445 32.500 0.019 0.000 0.717 156 K HN 0.166 nan 8.250 nan 0.000 0.442 157 C N 0.247 119.553 119.300 0.009 0.000 2.472 157 C HA 0.149 4.608 4.460 -0.002 0.000 0.278 157 C C 1.345 176.341 174.990 0.010 0.000 1.447 157 C CA 0.532 59.556 59.018 0.011 0.000 1.773 157 C CB -1.026 26.720 27.740 0.010 0.000 1.793 157 C HN 0.815 nan 8.230 nan 0.000 0.544 158 G N 0.542 109.345 108.800 0.004 0.000 2.147 158 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.244 158 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.244 158 G C 0.470 175.371 174.900 0.001 0.000 1.005 158 G CA 0.315 45.421 45.100 0.010 0.000 0.713 158 G HN 0.539 nan 8.290 nan 0.000 0.515 159 L N -0.698 120.514 121.223 -0.019 0.000 2.509 159 L HA 0.351 4.690 4.340 -0.002 0.000 0.222 159 L C 1.449 178.298 176.870 -0.034 0.000 1.123 159 L CA 0.329 55.158 54.840 -0.018 0.000 0.856 159 L CB -0.022 42.026 42.059 -0.019 0.000 0.985 159 L HN 0.266 nan 8.230 nan 0.000 0.456 160 L N 0.394 121.565 121.223 -0.086 0.000 2.325 160 L HA 0.461 4.800 4.340 -0.002 0.000 0.279 160 L C -0.088 176.807 176.870 0.041 0.000 1.054 160 L CA -0.759 54.013 54.840 -0.114 0.000 0.804 160 L CB 1.266 43.033 42.059 -0.487 0.000 1.200 160 L HN 0.102 nan 8.230 nan 0.000 0.436 161 R N 0.776 121.358 120.500 0.138 0.000 2.939 161 R HA 0.479 4.818 4.340 -0.002 0.000 0.254 161 R C -0.840 175.611 176.300 0.253 0.000 1.123 161 R CA -1.179 55.035 56.100 0.190 0.000 1.020 161 R CB 0.619 30.978 30.300 0.097 0.000 1.206 161 R HN 0.314 nan 8.270 nan 0.000 0.491 162 K N 0.220 120.693 120.400 0.121 0.000 2.419 162 K HA 0.240 4.559 4.320 -0.002 0.000 0.282 162 K C 0.265 176.893 176.600 0.047 0.000 1.056 162 K CA 1.427 57.725 56.287 0.017 0.000 1.035 162 K CB -0.235 32.242 32.500 -0.039 0.000 0.921 162 K HN 0.858 nan 8.250 nan 0.000 0.472 163 G N 2.538 111.367 108.800 0.048 0.000 2.179 163 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.220 163 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.220 163 G C 0.126 175.059 174.900 0.055 0.000 0.990 163 G CA 0.057 45.192 45.100 0.058 0.000 0.646 163 G HN 0.646 nan 8.290 nan 0.000 0.517 164 T N 1.346 115.958 114.554 0.097 0.000 2.902 164 T HA 0.403 4.752 4.350 -0.002 0.000 0.301 164 T C 0.609 175.336 174.700 0.046 0.000 1.012 164 T CA 0.297 62.440 62.100 0.071 0.000 1.151 164 T CB 1.849 70.774 68.868 0.095 0.000 0.946 164 T HN 0.454 nan 8.240 nan 0.000 0.542 165 V N 6.155 126.038 119.914 -0.052 0.000 2.364 165 V HA 0.312 4.431 4.120 -0.002 0.000 0.272 165 V C 0.284 176.382 176.094 0.007 0.000 1.036 165 V CA -0.647 61.587 62.300 -0.110 0.000 0.880 165 V CB 0.759 32.361 31.823 -0.369 0.000 0.991 165 V HN 0.679 nan 8.190 nan 0.000 0.460 166 L N 6.000 127.284 121.223 0.101 0.000 2.289 166 L HA 0.563 4.902 4.340 -0.002 0.000 0.285 166 L C -0.569 176.379 176.870 0.129 0.000 1.049 166 L CA -0.535 54.382 54.840 0.127 0.000 0.804 166 L CB 1.452 43.642 42.059 0.217 0.000 1.195 166 L HN 0.448 nan 8.230 nan 0.000 0.428 167 L N 3.787 125.081 121.223 0.118 0.000 2.372 167 L HA 0.733 5.072 4.340 -0.002 0.000 0.274 167 L C -0.460 176.494 176.870 0.139 0.000 0.988 167 L CA -0.153 54.793 54.840 0.176 0.000 0.833 167 L CB 1.549 43.724 42.059 0.193 0.000 1.236 167 L HN 0.647 nan 8.230 nan 0.000 0.410 168 A N 3.481 126.348 122.820 0.079 0.000 2.303 168 A HA 0.614 4.933 4.320 -0.002 0.000 0.320 168 A C -0.822 176.815 177.584 0.088 0.000 1.192 168 A CA -0.607 51.342 52.037 -0.147 0.000 0.821 168 A CB 0.733 19.535 19.000 -0.330 0.000 1.188 168 A HN 0.689 nan 8.150 nan 0.000 0.492 169 D N 1.356 121.786 120.400 0.050 0.000 2.329 169 D HA 0.239 4.878 4.640 -0.002 0.000 0.246 169 D C 0.330 176.768 176.300 0.230 0.000 1.111 169 D CA 0.539 54.655 54.000 0.194 0.000 0.941 169 D CB 0.378 41.282 40.800 0.173 0.000 1.169 169 D HN 0.534 nan 8.370 nan 0.000 0.441 170 N N 0.873 119.680 118.700 0.180 0.000 2.776 170 N HA -0.172 4.567 4.740 -0.002 0.000 0.249 170 N C 1.128 176.707 175.510 0.115 0.000 1.111 170 N CA 0.855 53.984 53.050 0.131 0.000 0.711 170 N CB -1.670 36.877 38.487 0.100 0.000 1.065 170 N HN 0.349 nan 8.380 nan 0.000 0.556 171 V N -2.721 117.298 119.914 0.175 0.000 2.970 171 V HA -0.042 4.077 4.120 -0.002 0.000 0.260 171 V C 1.927 178.108 176.094 0.145 0.000 1.100 171 V CA 1.042 63.457 62.300 0.192 0.000 1.122 171 V CB -0.154 31.848 31.823 0.299 0.000 0.721 171 V HN 0.256 nan 8.190 nan 0.000 0.483 172 I N 0.070 120.719 120.570 0.133 0.000 2.947 172 I HA 0.269 4.438 4.170 -0.002 0.000 0.263 172 I C 0.766 176.911 176.117 0.047 0.000 1.130 172 I CA 0.870 62.222 61.300 0.086 0.000 1.448 172 I CB 0.152 38.211 38.000 0.099 0.000 1.222 172 I HN 0.206 nan 8.210 nan 0.000 0.453 173 V N 2.831 122.775 119.914 0.050 0.000 2.525 173 V HA 0.273 4.392 4.120 -0.002 0.000 0.299 173 V C -1.878 174.235 176.094 0.032 0.000 1.034 173 V CA -0.867 61.449 62.300 0.026 0.000 0.863 173 V CB 2.096 33.935 31.823 0.026 0.000 0.999 173 V HN -0.028 nan 8.190 nan 0.000 0.423 174 P HA 0.097 nan 4.420 nan 0.000 0.225 174 P C 0.684 177.961 177.300 -0.037 0.000 1.148 174 P CA 1.414 64.493 63.100 -0.034 0.000 0.779 174 P CB 0.093 31.755 31.700 -0.063 0.000 0.780 175 G N -0.610 108.173 108.800 -0.028 0.000 3.067 175 G HA2 0.073 4.031 3.960 -0.002 0.000 0.686 175 G HA3 0.073 4.031 3.960 -0.002 0.000 0.686 175 G C -0.251 174.621 174.900 -0.046 0.000 1.119 175 G CA -0.356 44.736 45.100 -0.012 0.000 0.790 175 G HN 0.199 nan 8.290 nan 0.000 0.605 176 T N 0.406 114.959 114.554 -0.002 0.000 3.504 176 T HA 0.662 5.011 4.350 -0.002 0.000 0.286 176 T C -1.012 173.749 174.700 0.101 0.000 1.530 176 T CA -0.463 61.633 62.100 -0.006 0.000 1.652 176 T CB 2.061 70.896 68.868 -0.055 0.000 0.895 176 T HN 0.413 nan 8.240 nan 0.000 0.674 177 P HA -0.071 nan 4.420 nan 0.000 0.221 177 P C 1.195 178.538 177.300 0.072 0.000 1.150 177 P CA 1.058 64.192 63.100 0.057 0.000 0.800 177 P CB 0.273 31.987 31.700 0.022 0.000 0.787 178 D N 0.065 120.512 120.400 0.079 0.000 2.097 178 D HA -0.223 4.416 4.640 -0.002 0.000 0.195 178 D C 2.014 178.404 176.300 0.151 0.000 0.989 178 D CA 0.873 54.928 54.000 0.090 0.000 0.827 178 D CB -1.455 39.385 40.800 0.066 0.000 0.966 178 D HN 0.146 nan 8.370 nan 0.000 0.456 179 F N 1.408 121.400 119.950 0.071 0.000 2.102 179 F HA -0.068 4.458 4.527 -0.002 0.000 0.298 179 F C 2.320 178.184 175.800 0.106 0.000 1.105 179 F CA 1.201 59.277 58.000 0.126 0.000 1.239 179 F CB -0.305 38.814 39.000 0.199 0.000 0.991 179 F HN -0.129 nan 8.300 nan 0.000 0.474 180 L N 0.005 121.262 121.223 0.057 0.000 2.046 180 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 180 L C 2.823 179.622 176.870 -0.118 0.000 1.077 180 L CA 1.234 56.034 54.840 -0.067 0.000 0.747 180 L CB -1.259 40.839 42.059 0.065 0.000 0.896 180 L HN 0.282 nan 8.230 nan 0.000 0.432 181 A N -0.842 121.956 122.820 -0.036 0.000 1.933 181 A HA -0.277 4.042 4.320 -0.002 0.000 0.218 181 A C 2.161 179.725 177.584 -0.034 0.000 1.175 181 A CA 1.542 53.565 52.037 -0.023 0.000 0.628 181 A CB -0.769 18.242 19.000 0.019 0.000 0.814 181 A HN 0.479 nan 8.150 nan 0.000 0.444 182 Y N 1.156 121.359 120.300 -0.162 0.000 2.109 182 Y HA -0.184 4.365 4.550 -0.002 0.000 0.285 182 Y C 2.513 178.265 175.900 -0.247 0.000 1.131 182 Y CA 2.364 60.362 58.100 -0.170 0.000 1.121 182 Y CB -0.610 37.748 38.460 -0.170 0.000 0.987 182 Y HN 0.192 nan 8.280 nan 0.000 0.495 183 V N -0.653 118.846 119.914 -0.691 0.000 2.427 183 V HA -0.150 3.969 4.120 -0.002 0.000 0.248 183 V C 2.219 178.084 176.094 -0.382 0.000 1.051 183 V CA 1.892 63.681 62.300 -0.852 0.000 1.048 183 V CB -0.720 30.456 31.823 -1.080 0.000 0.666 183 V HN 0.278 nan 8.190 nan 0.000 0.456 184 R N 1.325 121.665 120.500 -0.266 0.000 2.189 184 R HA 0.081 4.420 4.340 -0.002 0.000 0.218 184 R C 2.278 178.517 176.300 -0.101 0.000 1.074 184 R CA 1.241 57.262 56.100 -0.132 0.000 0.991 184 R CB -0.882 29.361 30.300 -0.094 0.000 0.883 184 R HN 0.655 nan 8.270 nan 0.000 0.457 185 G N -0.317 108.408 108.800 -0.126 0.000 2.939 185 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.210 185 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.210 185 G C 0.312 175.165 174.900 -0.077 0.000 1.160 185 G CA -0.086 44.968 45.100 -0.077 0.000 0.770 185 G HN 0.182 nan 8.290 nan 0.000 0.543 186 S N 0.285 115.914 115.700 -0.117 0.000 2.437 186 S HA 0.377 4.846 4.470 -0.002 0.000 0.305 186 S C 1.597 176.187 174.600 -0.017 0.000 1.109 186 S CA 0.217 58.373 58.200 -0.074 0.000 1.099 186 S CB 1.398 64.514 63.200 -0.139 0.000 1.004 186 S HN 0.291 nan 8.310 nan 0.000 0.475 187 S N 3.561 119.240 115.700 -0.035 0.000 2.595 187 S HA -0.030 4.439 4.470 -0.002 0.000 0.235 187 S C 1.314 175.842 174.600 -0.121 0.000 0.974 187 S CA 0.636 58.802 58.200 -0.055 0.000 0.942 187 S CB -0.294 62.874 63.200 -0.053 0.000 0.766 187 S HN 0.582 nan 8.310 nan 0.000 0.536 188 S N 0.687 116.285 115.700 -0.170 0.000 2.607 188 S HA 0.327 4.796 4.470 -0.002 0.000 0.224 188 S C -0.363 173.805 174.600 -0.721 0.000 0.969 188 S CA 0.074 58.002 58.200 -0.453 0.000 0.927 188 S CB -0.296 62.626 63.200 -0.462 0.000 0.772 188 S HN 0.582 nan 8.310 nan 0.000 0.533 189 F N 1.110 121.001 119.950 -0.097 0.000 2.540 189 F HA 0.430 4.956 4.527 -0.002 0.000 0.317 189 F C 0.011 175.778 175.800 -0.054 0.000 1.104 189 F CA -1.152 56.815 58.000 -0.055 0.000 0.913 189 F CB 1.429 40.382 39.000 -0.078 0.000 1.170 189 F HN -0.134 nan 8.300 nan 0.000 0.450 190 E N 2.855 123.139 120.200 0.140 0.000 2.133 190 E HA 0.566 4.914 4.350 -0.002 0.000 0.274 190 E C -1.556 175.119 176.600 0.126 0.000 0.930 190 E CA -0.381 56.076 56.400 0.094 0.000 0.770 190 E CB 0.931 30.666 29.700 0.059 0.000 1.104 190 E HN 0.704 nan 8.360 nan 0.000 0.403 191 C N 3.187 122.541 119.300 0.090 0.000 2.507 191 C HA 0.644 5.103 4.460 -0.002 0.000 0.319 191 C C -0.372 174.652 174.990 0.057 0.000 1.208 191 C CA -0.529 58.540 59.018 0.085 0.000 1.619 191 C CB 1.555 29.323 27.740 0.048 0.000 2.230 191 C HN 0.702 nan 8.230 nan 0.000 0.492 192 T N 1.658 116.248 114.554 0.060 0.000 2.886 192 T HA 0.373 4.722 4.350 -0.002 0.000 0.292 192 T C -0.982 173.668 174.700 -0.084 0.000 1.012 192 T CA -0.249 61.818 62.100 -0.056 0.000 0.982 192 T CB 1.016 69.815 68.868 -0.114 0.000 1.018 192 T HN 0.774 nan 8.240 nan 0.000 0.451 193 H N 2.100 121.019 119.070 -0.251 0.000 2.459 193 H HA 0.374 4.929 4.556 -0.002 0.000 0.332 193 H C -1.449 173.664 175.328 -0.358 0.000 1.094 193 H CA -0.547 55.402 56.048 -0.165 0.000 1.224 193 H CB 0.791 30.510 29.762 -0.072 0.000 1.449 193 H HN 0.615 nan 8.280 nan 0.000 0.484 194 Y N 2.681 122.696 120.300 -0.475 0.000 2.575 194 Y HA 0.100 4.649 4.550 -0.002 0.000 0.326 194 Y C 0.672 176.332 175.900 -0.400 0.000 0.979 194 Y CA -0.435 57.487 58.100 -0.296 0.000 1.286 194 Y CB 1.357 39.735 38.460 -0.137 0.000 1.093 194 Y HN 0.457 nan 8.280 nan 0.000 0.501 195 S N 2.264 117.893 115.700 -0.117 0.000 2.564 195 S HA 0.572 5.041 4.470 -0.002 0.000 0.278 195 S C 0.183 174.732 174.600 -0.085 0.000 1.333 195 S CA 0.235 58.409 58.200 -0.043 0.000 1.048 195 S CB 0.792 64.023 63.200 0.051 0.000 0.900 195 S HN 0.736 nan 8.310 nan 0.000 0.505 196 S N 2.244 117.844 115.700 -0.167 0.000 3.127 196 S HA 0.603 5.071 4.470 -0.002 0.000 0.314 196 S C -2.239 172.089 174.600 -0.454 0.000 1.238 196 S CA -0.541 57.518 58.200 -0.234 0.000 1.074 196 S CB -0.086 63.087 63.200 -0.043 0.000 1.417 196 S HN 0.667 nan 8.310 nan 0.000 0.597 197 Y N 1.061 121.387 120.300 0.042 0.000 2.446 197 Y HA 0.621 5.170 4.550 -0.002 0.000 0.345 197 Y C -0.149 175.769 175.900 0.029 0.000 0.984 197 Y CA -0.764 57.359 58.100 0.038 0.000 1.058 197 Y CB 1.291 39.770 38.460 0.032 0.000 1.220 197 Y HN 0.582 nan 8.280 nan 0.000 0.455 198 L N 4.803 126.149 121.223 0.205 0.000 2.525 198 L HA 0.051 4.389 4.340 -0.002 0.000 0.278 198 L C 0.473 177.419 176.870 0.125 0.000 1.218 198 L CA -0.292 54.641 54.840 0.154 0.000 0.878 198 L CB 0.240 42.389 42.059 0.150 0.000 1.127 198 L HN 0.645 nan 8.230 nan 0.000 0.492 199 E N 4.967 125.180 120.200 0.021 0.000 2.694 199 E HA -0.196 4.153 4.350 -0.002 0.000 0.250 199 E C -0.438 176.072 176.600 -0.151 0.000 0.963 199 E CA 0.134 56.316 56.400 -0.365 0.000 0.949 199 E CB -0.369 28.905 29.700 -0.710 0.000 0.911 199 E HN 0.681 nan 8.360 nan 0.000 0.500 200 Y N -0.962 119.432 120.300 0.156 0.000 4.841 200 Y HA -0.283 4.266 4.550 -0.002 0.000 0.242 200 Y C 0.318 176.311 175.900 0.155 0.000 1.002 200 Y CA 1.086 59.274 58.100 0.147 0.000 2.011 200 Y CB -2.487 36.074 38.460 0.168 0.000 1.554 200 Y HN 0.570 nan 8.280 nan 0.000 0.618 201 M N -1.016 118.702 119.600 0.196 0.000 2.691 201 M HA 0.483 4.962 4.480 -0.002 0.000 0.293 201 M C 0.755 177.075 176.300 0.035 0.000 1.259 201 M CA -1.116 54.253 55.300 0.116 0.000 0.827 201 M CB 1.575 34.243 32.600 0.113 0.000 1.753 201 M HN -0.330 nan 8.290 nan 0.000 0.465 202 K N 0.571 120.972 120.400 0.001 0.000 2.387 202 K HA 0.269 4.588 4.320 -0.002 0.000 0.198 202 K C -0.237 176.502 176.600 0.233 0.000 1.022 202 K CA 0.079 56.341 56.287 -0.042 0.000 1.128 202 K CB -0.135 32.309 32.500 -0.094 0.000 0.853 202 K HN 0.415 nan 8.250 nan 0.000 0.523 203 V N 2.315 122.343 119.914 0.190 0.000 2.599 203 V HA -0.034 4.085 4.120 -0.002 0.000 0.300 203 V C 0.712 176.947 176.094 0.236 0.000 1.034 203 V CA -0.222 62.179 62.300 0.168 0.000 1.115 203 V CB 0.946 32.819 31.823 0.084 0.000 0.934 203 V HN -0.119 nan 8.190 nan 0.000 0.485 204 V N 5.228 125.226 119.914 0.140 0.000 2.555 204 V HA 0.281 4.400 4.120 -0.002 0.000 0.286 204 V C 0.167 176.279 176.094 0.030 0.000 1.044 204 V CA 0.229 62.538 62.300 0.016 0.000 1.026 204 V CB 1.425 33.231 31.823 -0.028 0.000 0.981 204 V HN 1.064 nan 8.190 nan 0.000 0.480 205 D N 2.132 122.535 120.400 0.005 0.000 2.781 205 D HA 0.824 5.463 4.640 -0.002 0.000 0.295 205 D C -0.206 176.125 176.300 0.052 0.000 1.143 205 D CA 0.148 54.181 54.000 0.056 0.000 1.076 205 D CB 2.321 43.168 40.800 0.080 0.000 1.444 205 D HN 0.762 nan 8.370 nan 0.000 0.567 206 G N -0.505 108.348 108.800 0.089 0.000 2.677 206 G HA2 0.558 4.517 3.960 -0.002 0.000 0.291 206 G HA3 0.558 4.517 3.960 -0.002 0.000 0.291 206 G C -1.640 173.280 174.900 0.033 0.000 1.435 206 G CA -0.646 44.451 45.100 -0.005 0.000 0.826 206 G HN 0.418 nan 8.290 nan 0.000 0.491 207 L N 0.157 121.370 121.223 -0.018 0.000 2.325 207 L HA 0.640 4.979 4.340 -0.002 0.000 0.278 207 L C -0.224 176.722 176.870 0.127 0.000 1.023 207 L CA -0.887 54.018 54.840 0.109 0.000 0.811 207 L CB 2.083 44.219 42.059 0.129 0.000 1.249 207 L HN 0.503 nan 8.230 nan 0.000 0.431 208 E N 2.462 122.804 120.200 0.237 0.000 2.166 208 E HA 0.267 4.615 4.350 -0.002 0.000 0.275 208 E C -0.995 175.780 176.600 0.292 0.000 0.941 208 E CA -0.568 56.007 56.400 0.292 0.000 0.784 208 E CB 1.452 31.383 29.700 0.385 0.000 1.115 208 E HN 0.309 nan 8.360 nan 0.000 0.399 209 K N 2.541 123.118 120.400 0.296 0.000 2.265 209 K HA 0.713 5.032 4.320 -0.002 0.000 0.267 209 K C -1.596 175.126 176.600 0.204 0.000 0.994 209 K CA -0.680 55.763 56.287 0.260 0.000 0.860 209 K CB 1.105 33.821 32.500 0.359 0.000 1.099 209 K HN 0.458 nan 8.250 nan 0.000 0.448 210 A N 6.247 129.184 122.820 0.196 0.000 2.375 210 A HA 0.466 4.785 4.320 -0.002 0.000 0.291 210 A C -0.826 176.950 177.584 0.320 0.000 1.160 210 A CA -0.799 51.372 52.037 0.222 0.000 0.747 210 A CB 0.406 19.456 19.000 0.084 0.000 1.170 210 A HN 0.779 nan 8.150 nan 0.000 0.458 211 I N 2.812 123.550 120.570 0.280 0.000 2.315 211 I HA 0.182 4.351 4.170 -0.002 0.000 0.291 211 I C -0.404 175.827 176.117 0.190 0.000 1.006 211 I CA -0.632 60.780 61.300 0.187 0.000 1.265 211 I CB 0.984 39.033 38.000 0.081 0.000 1.387 211 I HN 0.727 nan 8.210 nan 0.000 0.475 212 Y N 6.262 126.558 120.300 -0.007 0.000 2.359 212 Y HA 0.072 4.621 4.550 -0.002 0.000 0.330 212 Y C 0.984 176.748 175.900 -0.227 0.000 1.143 212 Y CA 0.066 57.981 58.100 -0.308 0.000 1.318 212 Y CB 0.801 39.145 38.460 -0.193 0.000 1.234 212 Y HN 0.513 nan 8.280 nan 0.000 0.522 213 Q N 4.370 123.674 119.800 -0.826 0.000 2.247 213 Q HA 0.309 4.648 4.340 -0.002 0.000 0.211 213 Q C 0.552 176.164 176.000 -0.648 0.000 0.861 213 Q CA 0.558 56.032 55.803 -0.549 0.000 0.949 213 Q CB 0.563 29.073 28.738 -0.381 0.000 1.115 213 Q HN 0.999 nan 8.270 nan 0.000 0.507 214 G N -0.004 108.069 108.800 -1.212 0.000 2.612 214 G HA2 0.190 4.149 3.960 -0.002 0.000 0.686 214 G HA3 0.190 4.149 3.960 -0.002 0.000 0.686 214 G C -2.841 171.724 174.900 -0.559 0.000 1.274 214 G CA -0.361 44.319 45.100 -0.699 0.000 0.849 214 G HN 0.337 nan 8.290 nan 0.000 0.595 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 nan 63.100 nan 0.000 0.800 215 P CB 0.000 nan 31.700 nan 0.000 0.726