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 1r18_1_A DATA FIRST_RESID -1 DATA SEQUENCE IHMAWRSVGA NNEDLIRQLK DHGVIASDAV AQAMKETDRK HYSPRNPYMD DATA SEQUENCE APQPIGGGVT ISAPHMHAFA LEYLRDHLKP GARILDVGSG SGYLTACFYR DATA SEQUENCE YIKAKGVDAD TRIVGIEHQA ELVRRSKANL NTDDRSMLDS GQLLIVEGDG DATA SEQUENCE RKGYPPNAPY NAIHVGAAAP DTPTELINQL ASGGRLIVPV GPDGGSQYMQ DATA SEQUENCE QYDKDANGKV EMTRLMGVMY VPL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 176.089 176.117 -0.046 0.000 1.063 -1 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 -1 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 0 H N 5.688 124.732 119.070 -0.043 0.000 2.929 0 H HA 0.752 5.323 4.556 0.025 0.000 0.317 0 H C 0.152 175.439 175.328 -0.069 0.000 1.031 0 H CA 0.126 56.146 56.048 -0.048 0.000 1.466 0 H CB 0.515 30.256 29.762 -0.035 0.000 1.482 0 H HN 1.058 nan 8.280 nan 0.000 0.561 1 M N 1.932 121.476 119.600 -0.094 0.000 2.367 1 M HA 0.694 5.189 4.480 0.025 0.000 0.339 1 M C 0.288 176.489 176.300 -0.166 0.000 1.177 1 M CA -0.704 54.508 55.300 -0.147 0.000 1.068 1 M CB 1.380 33.862 32.600 -0.196 0.000 1.602 1 M HN 0.949 nan 8.290 nan 0.000 0.457 2 A N 1.772 124.471 122.820 -0.201 0.000 2.587 2 A HA 0.754 5.089 4.320 0.025 0.000 0.293 2 A C -2.127 175.344 177.584 -0.189 0.000 1.087 2 A CA -0.725 51.220 52.037 -0.154 0.000 0.692 2 A CB 0.995 19.971 19.000 -0.040 0.000 1.291 2 A HN 0.860 nan 8.150 nan 0.000 0.407 3 W N 0.874 122.169 121.300 -0.007 0.000 2.375 3 W HA 0.701 5.375 4.660 0.025 0.000 0.336 3 W C 0.828 177.340 176.519 -0.011 0.000 1.160 3 W CA 0.035 57.375 57.345 -0.009 0.000 1.266 3 W CB 1.235 30.690 29.460 -0.008 0.000 1.195 3 W HN 0.813 nan 8.180 nan 0.000 0.599 4 R N 0.613 121.298 120.500 0.307 0.000 2.579 4 R HA 0.459 4.814 4.340 0.025 0.000 0.260 4 R C -1.109 175.267 176.300 0.125 0.000 1.103 4 R CA -0.914 55.280 56.100 0.157 0.000 0.942 4 R CB 0.761 31.117 30.300 0.093 0.000 1.251 4 R HN 0.317 nan 8.270 nan 0.000 0.450 5 S N 1.192 116.927 115.700 0.060 0.000 2.573 5 S HA 0.368 4.853 4.470 0.025 0.000 0.277 5 S C 0.417 175.039 174.600 0.036 0.000 1.346 5 S CA -0.159 58.052 58.200 0.019 0.000 1.034 5 S CB 1.030 64.205 63.200 -0.040 0.000 0.879 5 S HN 0.672 nan 8.310 nan 0.000 0.528 6 V N -1.378 118.557 119.914 0.035 0.000 3.048 6 V HA 0.957 5.092 4.120 0.025 0.000 0.303 6 V C -0.131 175.992 176.094 0.049 0.000 1.214 6 V CA -0.848 61.486 62.300 0.056 0.000 0.984 6 V CB 1.579 33.445 31.823 0.072 0.000 1.054 6 V HN 0.985 nan 8.190 nan 0.000 0.430 7 G N 0.493 109.338 108.800 0.075 0.000 2.454 7 G HA2 0.706 4.681 3.960 0.025 0.000 0.329 7 G HA3 0.706 4.681 3.960 0.025 0.000 0.329 7 G C 0.649 175.555 174.900 0.011 0.000 1.177 7 G CA -0.282 44.832 45.100 0.025 0.000 0.951 7 G HN 1.623 nan 8.290 nan 0.000 0.485 8 A N 0.862 123.652 122.820 -0.050 0.000 2.014 8 A HA 0.214 4.549 4.320 0.025 0.000 0.218 8 A C 1.104 178.576 177.584 -0.187 0.000 1.163 8 A CA 1.622 53.625 52.037 -0.056 0.000 0.652 8 A CB -0.480 18.492 19.000 -0.047 0.000 0.808 8 A HN 0.919 nan 8.150 nan 0.000 0.449 9 N N -3.556 114.896 118.700 -0.414 0.000 3.277 9 N HA 0.090 4.845 4.740 0.025 0.000 0.278 9 N C 0.111 175.010 175.510 -1.018 0.000 1.544 9 N CA -0.201 52.320 53.050 -0.881 0.000 0.869 9 N CB -0.046 38.187 38.487 -0.424 0.000 1.584 9 N HN -0.049 nan 8.380 nan 0.000 0.564 10 N N -0.302 117.811 118.700 -0.979 0.000 2.058 10 N HA -0.178 4.577 4.740 0.025 0.000 0.191 10 N C 0.530 175.950 175.510 -0.150 0.000 1.037 10 N CA 1.686 54.527 53.050 -0.348 0.000 0.848 10 N CB 0.032 38.504 38.487 -0.026 0.000 1.021 10 N HN 0.570 nan 8.380 nan 0.000 0.422 11 E N 0.791 120.911 120.200 -0.134 0.000 2.085 11 E HA -0.154 4.211 4.350 0.025 0.000 0.194 11 E C 1.512 178.076 176.600 -0.060 0.000 0.994 11 E CA 1.083 57.444 56.400 -0.064 0.000 0.801 11 E CB -0.213 29.455 29.700 -0.053 0.000 0.743 11 E HN 0.316 nan 8.360 nan 0.000 0.453 12 D N -0.385 119.956 120.400 -0.099 0.000 2.219 12 D HA -0.106 4.549 4.640 0.025 0.000 0.205 12 D C 1.747 178.023 176.300 -0.041 0.000 0.970 12 D CA 0.361 54.321 54.000 -0.066 0.000 0.851 12 D CB -0.006 40.743 40.800 -0.084 0.000 0.943 12 D HN 0.083 nan 8.370 nan 0.000 0.488 13 L N 0.315 121.504 121.223 -0.056 0.000 2.056 13 L HA -0.097 4.258 4.340 0.025 0.000 0.207 13 L C 1.888 178.769 176.870 0.019 0.000 1.078 13 L CA 1.307 56.146 54.840 -0.002 0.000 0.749 13 L CB -0.341 41.743 42.059 0.042 0.000 0.901 13 L HN -0.054 nan 8.230 nan 0.000 0.433 14 I N -0.196 120.386 120.570 0.021 0.000 2.286 14 I HA -0.192 3.993 4.170 0.025 0.000 0.245 14 I C 2.669 178.811 176.117 0.041 0.000 1.104 14 I CA 1.243 62.566 61.300 0.039 0.000 1.397 14 I CB -1.401 36.626 38.000 0.045 0.000 1.072 14 I HN 0.433 nan 8.210 nan 0.000 0.417 15 R N 1.136 121.654 120.500 0.030 0.000 2.083 15 R HA -0.244 4.111 4.340 0.025 0.000 0.237 15 R C 2.300 178.639 176.300 0.066 0.000 1.137 15 R CA 1.934 58.056 56.100 0.037 0.000 0.951 15 R CB -0.292 30.021 30.300 0.021 0.000 0.851 15 R HN 0.390 nan 8.270 nan 0.000 0.434 16 Q N 0.397 120.238 119.800 0.067 0.000 2.077 16 Q HA -0.171 4.184 4.340 0.025 0.000 0.206 16 Q C 2.251 178.347 176.000 0.161 0.000 0.989 16 Q CA 1.913 57.785 55.803 0.115 0.000 0.853 16 Q CB -0.088 28.673 28.738 0.039 0.000 0.907 16 Q HN 0.454 nan 8.270 nan 0.000 0.418 17 L N 0.179 121.453 121.223 0.085 0.000 2.093 17 L HA -0.186 4.169 4.340 0.025 0.000 0.208 17 L C 2.591 179.533 176.870 0.119 0.000 1.085 17 L CA 1.301 56.192 54.840 0.084 0.000 0.755 17 L CB -0.373 41.715 42.059 0.048 0.000 0.904 17 L HN 0.223 nan 8.230 nan 0.000 0.435 18 K N 0.043 120.502 120.400 0.099 0.000 2.062 18 K HA -0.172 4.163 4.320 0.025 0.000 0.205 18 K C 1.628 178.275 176.600 0.079 0.000 1.051 18 K CA 1.451 57.789 56.287 0.085 0.000 0.941 18 K CB 0.098 32.636 32.500 0.063 0.000 0.719 18 K HN 0.159 nan 8.250 nan 0.000 0.440 19 D N 0.005 120.456 120.400 0.086 0.000 2.144 19 D HA -0.131 4.524 4.640 0.025 0.000 0.199 19 D C 1.064 177.326 176.300 -0.064 0.000 0.984 19 D CA 1.276 55.283 54.000 0.012 0.000 0.834 19 D CB -0.127 40.677 40.800 0.006 0.000 0.955 19 D HN 0.353 nan 8.370 nan 0.000 0.465 20 H N -1.356 117.725 119.070 0.019 0.000 2.536 20 H HA 0.359 4.930 4.556 0.025 0.000 0.276 20 H C 1.479 176.828 175.328 0.035 0.000 1.019 20 H CA 0.549 56.609 56.048 0.020 0.000 1.159 20 H CB 0.294 30.064 29.762 0.014 0.000 1.373 20 H HN 0.164 nan 8.280 nan 0.000 0.584 21 G N -0.245 108.624 108.800 0.116 0.000 2.179 21 G HA2 -0.341 3.634 3.960 0.025 0.000 0.260 21 G HA3 -0.341 3.634 3.960 0.025 0.000 0.260 21 G C 1.280 176.266 174.900 0.143 0.000 0.977 21 G CA 0.629 45.791 45.100 0.103 0.000 0.641 21 G HN 0.344 nan 8.290 nan 0.000 0.533 22 V N 0.461 120.477 119.914 0.170 0.000 2.358 22 V HA 0.132 4.267 4.120 0.025 0.000 0.246 22 V C 1.677 177.902 176.094 0.219 0.000 1.047 22 V CA 1.810 64.248 62.300 0.230 0.000 1.035 22 V CB -0.145 31.758 31.823 0.133 0.000 0.658 22 V HN 0.490 nan 8.190 nan 0.000 0.452 23 I N 0.041 120.695 120.570 0.141 0.000 2.312 23 I HA 0.377 4.563 4.170 0.025 0.000 0.290 23 I C 1.036 177.217 176.117 0.106 0.000 1.008 23 I CA -0.095 61.278 61.300 0.121 0.000 1.226 23 I CB 1.485 39.542 38.000 0.094 0.000 1.371 23 I HN 0.089 nan 8.210 nan 0.000 0.468 24 A N 4.686 127.570 122.820 0.107 0.000 1.871 24 A HA 0.047 4.382 4.320 0.025 0.000 0.211 24 A C 1.136 178.767 177.584 0.080 0.000 1.207 24 A CA 0.600 52.689 52.037 0.086 0.000 0.620 24 A CB -0.178 18.871 19.000 0.082 0.000 0.860 24 A HN 0.685 nan 8.150 nan 0.000 0.450 25 S N 0.062 115.820 115.700 0.095 0.000 2.585 25 S HA 0.305 4.790 4.470 0.025 0.000 0.277 25 S C -0.100 174.554 174.600 0.091 0.000 1.241 25 S CA -0.329 57.929 58.200 0.096 0.000 1.041 25 S CB 1.210 64.487 63.200 0.130 0.000 0.987 25 S HN 0.311 nan 8.310 nan 0.000 0.512 26 D N 2.027 122.465 120.400 0.063 0.000 2.144 26 D HA -0.048 4.607 4.640 0.025 0.000 0.200 26 D C 2.137 178.461 176.300 0.040 0.000 0.978 26 D CA 1.527 55.553 54.000 0.044 0.000 0.833 26 D CB -0.584 40.228 40.800 0.020 0.000 0.961 26 D HN 0.728 nan 8.370 nan 0.000 0.470 27 A N 0.870 123.712 122.820 0.036 0.000 1.902 27 A HA -0.131 4.205 4.320 0.025 0.000 0.217 27 A C 2.552 180.209 177.584 0.122 0.000 1.181 27 A CA 1.065 53.081 52.037 -0.035 0.000 0.623 27 A CB -0.716 18.174 19.000 -0.184 0.000 0.818 27 A HN 0.136 nan 8.150 nan 0.000 0.443 28 V N -0.207 119.875 119.914 0.280 0.000 2.343 28 V HA -0.237 3.898 4.120 0.025 0.000 0.247 28 V C 3.041 179.235 176.094 0.167 0.000 1.051 28 V CA 1.890 64.368 62.300 0.296 0.000 1.036 28 V CB -1.148 30.801 31.823 0.209 0.000 0.654 28 V HN 0.618 nan 8.190 nan 0.000 0.451 29 A N -1.024 121.865 122.820 0.115 0.000 1.902 29 A HA -0.222 4.113 4.320 0.025 0.000 0.217 29 A C 2.193 179.816 177.584 0.064 0.000 1.181 29 A CA 1.457 53.543 52.037 0.081 0.000 0.623 29 A CB -0.399 18.639 19.000 0.063 0.000 0.818 29 A HN 0.512 nan 8.150 nan 0.000 0.443 30 Q N -0.543 119.286 119.800 0.049 0.000 2.079 30 Q HA -0.078 4.277 4.340 0.025 0.000 0.200 30 Q C 2.450 178.469 176.000 0.032 0.000 0.974 30 Q CA 1.536 57.353 55.803 0.024 0.000 0.840 30 Q CB -0.688 28.044 28.738 -0.011 0.000 0.898 30 Q HN 0.651 nan 8.270 nan 0.000 0.430 31 A N 0.628 123.484 122.820 0.060 0.000 1.902 31 A HA -0.149 4.186 4.320 0.025 0.000 0.217 31 A C 2.156 179.756 177.584 0.027 0.000 1.181 31 A CA 1.480 53.558 52.037 0.068 0.000 0.623 31 A CB -0.470 18.642 19.000 0.186 0.000 0.818 31 A HN 0.304 nan 8.150 nan 0.000 0.443 32 M N -1.118 118.512 119.600 0.051 0.000 2.254 32 M HA -0.092 4.403 4.480 0.025 0.000 0.265 32 M C 2.082 178.431 176.300 0.082 0.000 1.066 32 M CA 1.271 56.610 55.300 0.065 0.000 1.123 32 M CB -0.201 32.466 32.600 0.111 0.000 1.388 32 M HN 0.321 nan 8.290 nan 0.000 0.425 33 K N 0.438 120.874 120.400 0.061 0.000 2.097 33 K HA -0.134 4.201 4.320 0.025 0.000 0.205 33 K C 1.375 178.007 176.600 0.053 0.000 1.050 33 K CA 1.153 57.471 56.287 0.051 0.000 0.938 33 K CB 0.008 32.528 32.500 0.033 0.000 0.718 33 K HN 0.414 nan 8.250 nan 0.000 0.442 34 E N -0.099 120.129 120.200 0.046 0.000 2.502 34 E HA -0.012 4.353 4.350 0.025 0.000 0.194 34 E C -0.377 176.267 176.600 0.073 0.000 1.062 34 E CA 0.403 56.837 56.400 0.055 0.000 0.867 34 E CB 0.538 30.264 29.700 0.045 0.000 0.888 34 E HN 0.019 nan 8.360 nan 0.000 0.510 35 T N 1.468 116.055 114.554 0.056 0.000 3.053 35 T HA 0.064 4.429 4.350 0.025 0.000 0.363 35 T C -0.693 174.126 174.700 0.197 0.000 1.239 35 T CA -0.663 61.466 62.100 0.049 0.000 1.071 35 T CB 0.676 69.381 68.868 -0.272 0.000 1.089 35 T HN -0.040 nan 8.240 nan 0.000 0.527 36 D N 2.095 122.625 120.400 0.217 0.000 2.382 36 D HA 0.067 4.722 4.640 0.025 0.000 0.259 36 D C 1.262 177.710 176.300 0.247 0.000 1.224 36 D CA -0.097 54.003 54.000 0.166 0.000 0.894 36 D CB 0.762 41.520 40.800 -0.069 0.000 1.127 36 D HN 0.357 nan 8.370 nan 0.000 0.487 37 R N 2.734 123.404 120.500 0.284 0.000 2.200 37 R HA -0.171 4.184 4.340 0.025 0.000 0.234 37 R C 2.092 178.403 176.300 0.018 0.000 1.127 37 R CA 1.188 57.374 56.100 0.145 0.000 0.989 37 R CB 0.096 30.346 30.300 -0.082 0.000 0.869 37 R HN 0.541 nan 8.270 nan 0.000 0.459 38 K N -0.268 120.060 120.400 -0.119 0.000 2.211 38 K HA -0.177 4.158 4.320 0.025 0.000 0.204 38 K C 0.995 177.550 176.600 -0.075 0.000 1.047 38 K CA 1.548 57.721 56.287 -0.191 0.000 0.935 38 K CB -0.168 32.243 32.500 -0.148 0.000 0.728 38 K HN 0.299 nan 8.250 nan 0.000 0.452 39 H N -0.930 118.158 119.070 0.030 0.000 2.535 39 H HA 0.012 4.584 4.556 0.026 0.000 0.273 39 H C 0.711 175.771 175.328 -0.447 0.000 0.983 39 H CA 0.819 56.727 56.048 -0.232 0.000 1.238 39 H CB -0.007 29.536 29.762 -0.366 0.000 1.412 39 H HN 0.396 nan 8.280 nan 0.000 0.562 40 Y N -0.853 119.516 120.300 0.115 0.000 2.483 40 Y HA 0.247 4.811 4.550 0.023 0.000 0.258 40 Y C 0.991 176.887 175.900 -0.006 0.000 1.083 40 Y CA -0.115 58.032 58.100 0.078 0.000 1.283 40 Y CB 0.853 39.410 38.460 0.161 0.000 1.178 40 Y HN -0.114 nan 8.280 nan 0.000 0.515 41 S N 1.335 117.072 115.700 0.062 0.000 2.520 41 S HA 0.316 4.801 4.470 0.025 0.000 0.324 41 S C -2.021 172.539 174.600 -0.066 0.000 1.069 41 S CA -1.673 56.507 58.200 -0.032 0.000 1.121 41 S CB 0.817 63.951 63.200 -0.109 0.000 0.971 41 S HN -0.085 nan 8.310 nan 0.000 0.463 42 P HA -0.086 nan 4.420 nan 0.000 0.216 42 P C -0.164 177.096 177.300 -0.067 0.000 1.157 42 P CA 1.328 64.399 63.100 -0.048 0.000 0.880 42 P CB 0.214 31.894 31.700 -0.033 0.000 0.791 43 R N -1.456 118.998 120.500 -0.075 0.000 2.854 43 R HA 0.319 4.675 4.340 0.025 0.000 0.271 43 R C -0.158 176.076 176.300 -0.110 0.000 0.996 43 R CA -0.913 55.139 56.100 -0.081 0.000 0.961 43 R CB 0.850 31.116 30.300 -0.057 0.000 1.182 43 R HN -0.092 nan 8.270 nan 0.000 0.479 44 N N 1.116 119.752 118.700 -0.108 0.000 2.716 44 N HA -0.139 4.616 4.740 0.025 0.000 0.250 44 N C -1.665 173.719 175.510 -0.210 0.000 1.033 44 N CA 0.702 53.683 53.050 -0.115 0.000 0.727 44 N CB -0.929 37.512 38.487 -0.076 0.000 0.950 44 N HN 0.597 nan 8.380 nan 0.000 0.541 45 P HA -0.204 nan 4.420 nan 0.000 0.218 45 P C 0.461 177.411 177.300 -0.584 0.000 1.150 45 P CA 1.678 64.438 63.100 -0.566 0.000 0.841 45 P CB -0.132 31.047 31.700 -0.868 0.000 0.784 46 Y N -1.254 119.022 120.300 -0.040 0.000 2.746 46 Y HA 0.430 4.995 4.550 0.025 0.000 0.312 46 Y C 1.346 177.225 175.900 -0.035 0.000 1.117 46 Y CA -0.717 57.361 58.100 -0.038 0.000 1.324 46 Y CB -0.679 37.767 38.460 -0.023 0.000 1.173 46 Y HN -0.015 nan 8.280 nan 0.000 0.529 47 M N 0.989 120.600 119.600 0.019 0.000 2.300 47 M HA 0.248 4.743 4.480 0.025 0.000 0.348 47 M C -0.539 175.750 176.300 -0.018 0.000 1.151 47 M CA -0.624 54.683 55.300 0.012 0.000 1.046 47 M CB 1.059 33.652 32.600 -0.012 0.000 1.647 47 M HN 0.073 nan 8.290 nan 0.000 0.451 48 D N 4.436 124.836 120.400 0.001 0.000 2.600 48 D HA 0.481 5.136 4.640 0.025 0.000 0.226 48 D C -1.274 175.017 176.300 -0.015 0.000 1.119 48 D CA 0.346 54.341 54.000 -0.009 0.000 1.051 48 D CB -0.277 40.551 40.800 0.047 0.000 1.106 48 D HN 0.650 nan 8.370 nan 0.000 0.491 49 A N 2.404 125.174 122.820 -0.083 0.000 2.608 49 A HA 0.604 4.939 4.320 0.025 0.000 0.292 49 A C -2.916 174.589 177.584 -0.133 0.000 1.066 49 A CA -1.375 50.613 52.037 -0.082 0.000 0.676 49 A CB 1.143 20.125 19.000 -0.031 0.000 1.277 49 A HN 0.164 nan 8.150 nan 0.000 0.413 50 P HA 0.376 nan 4.420 nan 0.000 0.271 50 P C -1.039 176.208 177.300 -0.089 0.000 1.216 50 P CA 0.134 63.160 63.100 -0.122 0.000 0.776 50 P CB 0.579 32.227 31.700 -0.086 0.000 0.881 51 Q N 3.173 122.922 119.800 -0.085 0.000 2.375 51 Q HA 0.427 4.783 4.340 0.025 0.000 0.271 51 Q C -2.517 173.457 176.000 -0.044 0.000 1.074 51 Q CA -2.310 53.453 55.803 -0.066 0.000 0.808 51 Q CB 1.905 30.596 28.738 -0.078 0.000 1.327 51 Q HN 0.334 nan 8.270 nan 0.000 0.441 52 P HA 0.214 nan 4.420 nan 0.000 0.275 52 P C 0.224 177.517 177.300 -0.012 0.000 1.228 52 P CA 0.001 63.088 63.100 -0.022 0.000 0.786 52 P CB 0.807 32.491 31.700 -0.026 0.000 0.927 53 I N -2.186 118.386 120.570 0.003 0.000 4.442 53 I HA 0.522 4.707 4.170 0.025 0.000 0.331 53 I C 0.518 176.643 176.117 0.013 0.000 1.364 53 I CA -0.340 60.967 61.300 0.012 0.000 1.207 53 I CB 0.483 38.502 38.000 0.032 0.000 1.298 53 I HN 0.545 nan 8.210 nan 0.000 0.463 54 G N 0.785 109.591 108.800 0.010 0.000 2.408 54 G HA2 0.259 4.234 3.960 0.025 0.000 0.682 54 G HA3 0.259 4.234 3.960 0.025 0.000 0.682 54 G C 0.453 175.363 174.900 0.018 0.000 1.303 54 G CA -0.276 44.829 45.100 0.009 0.000 0.966 54 G HN 1.115 nan 8.290 nan 0.000 0.560 55 G N -0.968 107.839 108.800 0.012 0.000 2.337 55 G HA2 0.311 4.286 3.960 0.025 0.000 0.290 55 G HA3 0.311 4.286 3.960 0.025 0.000 0.290 55 G C 2.276 177.192 174.900 0.027 0.000 1.003 55 G CA 1.381 46.492 45.100 0.017 0.000 0.825 55 G HN 2.996 nan 8.290 nan 0.000 0.509 56 G N -2.999 105.809 108.800 0.013 0.000 2.168 56 G HA2 0.057 4.032 3.960 0.025 0.000 0.257 56 G HA3 0.057 4.032 3.960 0.025 0.000 0.257 56 G C 0.826 175.736 174.900 0.017 0.000 0.997 56 G CA 1.471 46.574 45.100 0.005 0.000 0.708 56 G HN 2.327 nan 8.290 nan 0.000 0.520 57 V N -3.087 116.851 119.914 0.040 0.000 3.158 57 V HA 1.034 5.169 4.120 0.025 0.000 0.315 57 V C 0.171 176.291 176.094 0.044 0.000 1.148 57 V CA 0.124 62.466 62.300 0.070 0.000 1.042 57 V CB 1.961 33.852 31.823 0.114 0.000 1.101 57 V HN 1.264 nan 8.190 nan 0.000 0.448 58 T N -0.597 113.993 114.554 0.059 0.000 2.896 58 T HA 0.654 5.019 4.350 0.025 0.000 0.297 58 T C -0.542 174.177 174.700 0.031 0.000 1.108 58 T CA -0.477 61.638 62.100 0.025 0.000 1.004 58 T CB 1.758 70.623 68.868 -0.004 0.000 1.159 58 T HN 1.159 nan 8.240 nan 0.000 0.499 59 I N 2.446 123.018 120.570 0.003 0.000 2.416 59 I HA 0.345 4.530 4.170 0.025 0.000 0.288 59 I C 0.427 176.482 176.117 -0.103 0.000 1.051 59 I CA -0.330 60.973 61.300 0.004 0.000 1.375 59 I CB 0.816 38.820 38.000 0.006 0.000 1.407 59 I HN 0.831 nan 8.210 nan 0.000 0.516 60 S N 5.737 121.334 115.700 -0.173 0.000 2.549 60 S HA 0.142 4.627 4.470 0.025 0.000 0.278 60 S C 0.340 174.587 174.600 -0.588 0.000 1.344 60 S CA -0.259 57.692 58.200 -0.415 0.000 1.025 60 S CB 0.592 63.432 63.200 -0.599 0.000 0.851 60 S HN 0.791 nan 8.310 nan 0.000 0.530 61 A N 3.055 125.549 122.820 -0.544 0.000 2.425 61 A HA 0.392 4.727 4.320 0.025 0.000 0.249 61 A C -1.258 175.896 177.584 -0.717 0.000 1.084 61 A CA -1.393 50.299 52.037 -0.575 0.000 0.781 61 A CB -0.394 18.211 19.000 -0.659 0.000 1.019 61 A HN 0.556 nan 8.150 nan 0.000 0.490 62 P HA -0.297 nan 4.420 nan 0.000 0.220 62 P C 1.202 178.310 177.300 -0.320 0.000 1.155 62 P CA 2.257 65.179 63.100 -0.296 0.000 0.880 62 P CB -0.243 31.369 31.700 -0.146 0.000 0.790 63 H N -2.573 116.303 119.070 -0.324 0.000 2.457 63 H HA 0.008 4.579 4.556 0.026 0.000 0.294 63 H C 1.578 176.391 175.328 -0.858 0.000 1.064 63 H CA 1.027 56.729 56.048 -0.576 0.000 1.330 63 H CB -0.869 28.561 29.762 -0.553 0.000 1.395 63 H HN 0.087 nan 8.280 nan 0.000 0.541 64 M N 1.171 120.354 119.600 -0.695 0.000 2.254 64 M HA -0.067 4.428 4.480 0.025 0.000 0.265 64 M C 1.884 178.081 176.300 -0.173 0.000 1.066 64 M CA 1.150 56.242 55.300 -0.346 0.000 1.123 64 M CB -1.028 31.396 32.600 -0.293 0.000 1.388 64 M HN 0.479 nan 8.290 nan 0.000 0.425 65 H N -0.330 118.614 119.070 -0.209 0.000 2.389 65 H HA -0.004 4.568 4.556 0.026 0.000 0.299 65 H C 2.099 177.366 175.328 -0.101 0.000 1.081 65 H CA 1.045 57.022 56.048 -0.118 0.000 1.345 65 H CB 0.248 29.974 29.762 -0.060 0.000 1.393 65 H HN 0.422 nan 8.280 nan 0.000 0.520 66 A N 0.885 123.685 122.820 -0.034 0.000 1.877 66 A HA -0.151 4.184 4.320 0.025 0.000 0.216 66 A C 2.091 179.686 177.584 0.019 0.000 1.186 66 A CA 1.137 53.157 52.037 -0.029 0.000 0.620 66 A CB -1.042 17.904 19.000 -0.089 0.000 0.822 66 A HN 0.396 nan 8.150 nan 0.000 0.443 67 F N 0.070 119.943 119.950 -0.129 0.000 2.126 67 F HA -0.224 4.318 4.527 0.025 0.000 0.299 67 F C 2.888 178.254 175.800 -0.722 0.000 1.096 67 F CA 0.467 58.207 58.000 -0.433 0.000 1.255 67 F CB -0.171 38.642 39.000 -0.313 0.000 0.997 67 F HN 0.330 nan 8.300 nan 0.000 0.479 68 A N 0.486 123.274 122.820 -0.054 0.000 1.898 68 A HA -0.117 4.218 4.320 0.025 0.000 0.216 68 A C 2.138 179.785 177.584 0.105 0.000 1.181 68 A CA 1.136 53.249 52.037 0.127 0.000 0.620 68 A CB -0.945 18.182 19.000 0.211 0.000 0.819 68 A HN 0.372 nan 8.150 nan 0.000 0.442 69 L N -0.600 120.653 121.223 0.051 0.000 2.056 69 L HA -0.158 4.197 4.340 0.025 0.000 0.207 69 L C 2.667 179.523 176.870 -0.024 0.000 1.078 69 L CA 1.179 56.038 54.840 0.031 0.000 0.749 69 L CB -0.463 41.608 42.059 0.019 0.000 0.901 69 L HN 0.348 nan 8.230 nan 0.000 0.433 70 E N -0.246 119.942 120.200 -0.020 0.000 2.077 70 E HA -0.226 4.139 4.350 0.025 0.000 0.193 70 E C 2.153 178.809 176.600 0.093 0.000 0.989 70 E CA 1.485 57.894 56.400 0.015 0.000 0.800 70 E CB -0.389 29.310 29.700 -0.002 0.000 0.746 70 E HN 0.587 nan 8.360 nan 0.000 0.452 71 Y N 0.306 120.659 120.300 0.089 0.000 2.207 71 Y HA -0.132 4.433 4.550 0.024 0.000 0.287 71 Y C 1.997 177.911 175.900 0.024 0.000 1.156 71 Y CA 0.320 58.455 58.100 0.057 0.000 1.182 71 Y CB 0.006 38.509 38.460 0.071 0.000 0.979 71 Y HN -0.038 nan 8.280 nan 0.000 0.521 72 L N 0.699 122.016 121.223 0.157 0.000 2.965 72 L HA 0.188 4.543 4.340 0.025 0.000 0.254 72 L C 1.809 178.680 176.870 0.003 0.000 1.220 72 L CA -0.186 54.681 54.840 0.045 0.000 1.023 72 L CB 0.022 42.042 42.059 -0.066 0.000 1.355 72 L HN 0.190 nan 8.230 nan 0.000 0.545 73 R N -0.802 119.707 120.500 0.016 0.000 2.120 73 R HA -0.125 4.230 4.340 0.025 0.000 0.234 73 R C 0.758 177.113 176.300 0.091 0.000 1.123 73 R CA 1.568 57.647 56.100 -0.035 0.000 0.975 73 R CB -0.305 30.045 30.300 0.083 0.000 0.866 73 R HN 0.223 nan 8.270 nan 0.000 0.446 74 D N -0.038 120.444 120.400 0.137 0.000 2.348 74 D HA -0.031 4.624 4.640 0.025 0.000 0.211 74 D C 0.892 177.158 176.300 -0.058 0.000 0.998 74 D CA 0.823 54.856 54.000 0.054 0.000 0.873 74 D CB 0.078 40.879 40.800 0.002 0.000 0.925 74 D HN 0.493 nan 8.370 nan 0.000 0.524 75 H N -0.359 118.707 119.070 -0.007 0.000 2.595 75 H HA 0.251 4.822 4.556 0.024 0.000 0.265 75 H C 0.525 175.827 175.328 -0.042 0.000 0.953 75 H CA 0.099 56.134 56.048 -0.021 0.000 1.197 75 H CB 0.326 30.069 29.762 -0.032 0.000 1.438 75 H HN -0.049 nan 8.280 nan 0.000 0.531 76 L N 3.406 124.652 121.223 0.038 0.000 2.375 76 L HA 0.210 4.565 4.340 0.025 0.000 0.276 76 L C -0.088 176.861 176.870 0.131 0.000 1.162 76 L CA -0.268 54.577 54.840 0.009 0.000 0.991 76 L CB -0.259 41.708 42.059 -0.152 0.000 1.315 76 L HN 0.234 nan 8.230 nan 0.000 0.431 77 K N 2.154 122.600 120.400 0.075 0.000 2.435 77 K HA 0.718 5.053 4.320 0.025 0.000 0.251 77 K C -2.929 173.693 176.600 0.038 0.000 0.954 77 K CA -2.375 53.950 56.287 0.063 0.000 0.820 77 K CB 1.484 34.003 32.500 0.031 0.000 1.292 77 K HN -0.112 nan 8.250 nan 0.000 0.436 78 P HA -0.032 nan 4.420 nan 0.000 0.262 78 P C 0.557 177.863 177.300 0.010 0.000 1.182 78 P CA 1.511 64.614 63.100 0.005 0.000 0.761 78 P CB 0.477 32.171 31.700 -0.010 0.000 0.795 79 G N 1.407 110.215 108.800 0.015 0.000 2.195 79 G HA2 -0.155 3.820 3.960 0.025 0.000 0.246 79 G HA3 -0.155 3.820 3.960 0.025 0.000 0.246 79 G C 0.444 175.359 174.900 0.024 0.000 0.984 79 G CA 0.030 45.141 45.100 0.017 0.000 0.633 79 G HN 0.851 nan 8.290 nan 0.000 0.525 80 A N -0.185 122.655 122.820 0.033 0.000 2.257 80 A HA 0.860 5.195 4.320 0.025 0.000 0.289 80 A C 0.520 178.146 177.584 0.069 0.000 1.095 80 A CA -0.190 51.873 52.037 0.043 0.000 0.836 80 A CB 0.556 19.582 19.000 0.044 0.000 1.111 80 A HN 0.487 nan 8.150 nan 0.000 0.497 81 R N -0.144 120.412 120.500 0.094 0.000 2.393 81 R HA 0.549 4.904 4.340 0.025 0.000 0.315 81 R C -1.682 174.799 176.300 0.302 0.000 0.952 81 R CA -0.372 55.837 56.100 0.183 0.000 0.842 81 R CB 1.330 31.681 30.300 0.086 0.000 1.163 81 R HN 0.524 nan 8.270 nan 0.000 0.450 82 I N 3.005 123.723 120.570 0.247 0.000 2.530 82 I HA 0.365 4.550 4.170 0.025 0.000 0.297 82 I C -0.508 175.631 176.117 0.036 0.000 1.011 82 I CA -0.546 60.814 61.300 0.100 0.000 1.107 82 I CB 1.763 39.705 38.000 -0.097 0.000 1.285 82 I HN 0.402 nan 8.210 nan 0.000 0.436 83 L N 4.555 125.684 121.223 -0.158 0.000 2.333 83 L HA 0.500 4.856 4.340 0.025 0.000 0.280 83 L C -1.348 175.508 176.870 -0.024 0.000 1.004 83 L CA -0.478 54.186 54.840 -0.293 0.000 0.820 83 L CB 1.664 43.272 42.059 -0.751 0.000 1.247 83 L HN 0.585 nan 8.230 nan 0.000 0.416 84 D N 3.928 124.365 120.400 0.061 0.000 2.462 84 D HA 0.234 4.889 4.640 0.025 0.000 0.249 84 D C -0.720 175.629 176.300 0.082 0.000 1.117 84 D CA -0.264 53.853 54.000 0.196 0.000 0.900 84 D CB 1.345 42.282 40.800 0.229 0.000 1.039 84 D HN 0.084 nan 8.370 nan 0.000 0.516 85 V N 3.227 123.167 119.914 0.044 0.000 2.470 85 V HA 0.499 4.634 4.120 0.025 0.000 0.276 85 V C 1.399 177.486 176.094 -0.013 0.000 1.040 85 V CA 0.457 62.741 62.300 -0.027 0.000 1.008 85 V CB 0.717 32.496 31.823 -0.074 0.000 0.990 85 V HN 0.872 nan 8.190 nan 0.000 0.477 86 G N 4.212 112.994 108.800 -0.031 0.000 2.370 86 G HA2 -0.213 3.762 3.960 0.025 0.000 0.268 86 G HA3 -0.213 3.762 3.960 0.025 0.000 0.268 86 G C 0.721 175.646 174.900 0.041 0.000 1.122 86 G CA 0.236 45.325 45.100 -0.018 0.000 0.963 86 G HN 1.137 nan 8.290 nan 0.000 0.500 87 S N -0.640 115.080 115.700 0.033 0.000 2.440 87 S HA 0.218 4.704 4.470 0.025 0.000 0.238 87 S C 2.845 177.478 174.600 0.054 0.000 1.010 87 S CA 1.327 59.548 58.200 0.036 0.000 0.972 87 S CB -0.329 62.879 63.200 0.013 0.000 0.774 87 S HN 2.489 nan 8.310 nan 0.000 0.501 88 G N 2.389 111.230 108.800 0.069 0.000 2.699 88 G HA2 -0.501 3.474 3.960 0.025 0.000 0.347 88 G HA3 -0.501 3.474 3.960 0.025 0.000 0.347 88 G C 1.379 176.336 174.900 0.094 0.000 1.225 88 G CA 2.459 47.610 45.100 0.085 0.000 0.973 88 G HN 1.388 nan 8.290 nan 0.000 0.551 89 S N 0.570 116.343 115.700 0.122 0.000 2.423 89 S HA 0.284 4.769 4.470 0.025 0.000 0.231 89 S C 2.491 177.245 174.600 0.258 0.000 1.014 89 S CA 1.840 60.149 58.200 0.182 0.000 0.965 89 S CB -0.236 63.097 63.200 0.221 0.000 0.785 89 S HN 2.832 nan 8.310 nan 0.000 0.495 90 G N -0.205 108.686 108.800 0.152 0.000 2.175 90 G HA2 -0.361 3.614 3.960 0.025 0.000 0.244 90 G HA3 -0.361 3.614 3.960 0.025 0.000 0.244 90 G C 0.336 175.188 174.900 -0.080 0.000 0.982 90 G CA 0.428 45.589 45.100 0.101 0.000 0.641 90 G HN 0.581 nan 8.290 nan 0.000 0.527 91 Y N 0.630 120.717 120.300 -0.355 0.000 2.089 91 Y HA 0.077 4.643 4.550 0.026 0.000 0.282 91 Y C 2.649 178.101 175.900 -0.747 0.000 1.139 91 Y CA 2.522 60.104 58.100 -0.863 0.000 1.123 91 Y CB -0.356 37.687 38.460 -0.696 0.000 0.980 91 Y HN 0.304 nan 8.280 nan 0.000 0.493 92 L N 0.052 120.896 121.223 -0.630 0.000 2.127 92 L HA -0.204 4.151 4.340 0.025 0.000 0.211 92 L C 2.165 178.410 176.870 -1.042 0.000 1.089 92 L CA 2.566 56.860 54.840 -0.910 0.000 0.757 92 L CB -1.110 40.466 42.059 -0.804 0.000 0.899 92 L HN 0.381 nan 8.230 nan 0.000 0.434 93 T N -0.608 113.565 114.554 -0.635 0.000 2.777 93 T HA -0.131 4.234 4.350 0.025 0.000 0.266 93 T C 1.911 176.453 174.700 -0.263 0.000 1.040 93 T CA 1.233 63.109 62.100 -0.373 0.000 1.141 93 T CB -0.576 68.203 68.868 -0.148 0.000 0.868 93 T HN 0.485 nan 8.240 nan 0.000 0.444 94 A N 0.487 123.099 122.820 -0.347 0.000 1.969 94 A HA -0.077 4.258 4.320 0.025 0.000 0.218 94 A C 2.656 180.110 177.584 -0.216 0.000 1.169 94 A CA 1.156 53.053 52.037 -0.234 0.000 0.635 94 A CB -1.287 17.538 19.000 -0.292 0.000 0.810 94 A HN 0.618 nan 8.150 nan 0.000 0.445 95 C N -1.655 117.358 119.300 -0.478 0.000 2.440 95 C HA -0.031 4.444 4.460 0.025 0.000 0.278 95 C C 2.439 177.433 174.990 0.008 0.000 1.295 95 C CA 0.643 59.458 59.018 -0.339 0.000 1.738 95 C CB -1.650 25.758 27.740 -0.554 0.000 1.987 95 C HN 0.690 nan 8.230 nan 0.000 0.492 96 F N -0.778 119.128 119.950 -0.074 0.000 2.102 96 F HA -0.222 4.318 4.527 0.022 0.000 0.298 96 F C 2.519 178.382 175.800 0.105 0.000 1.105 96 F CA 1.655 59.658 58.000 0.003 0.000 1.239 96 F CB -0.654 38.337 39.000 -0.014 0.000 0.991 96 F HN 0.243 nan 8.300 nan 0.000 0.474 97 Y N 1.461 121.871 120.300 0.184 0.000 2.128 97 Y HA -0.248 4.317 4.550 0.025 0.000 0.284 97 Y C 2.531 178.489 175.900 0.096 0.000 1.154 97 Y CA 1.606 59.774 58.100 0.114 0.000 1.149 97 Y CB -0.412 38.083 38.460 0.058 0.000 0.976 97 Y HN -0.134 nan 8.280 nan 0.000 0.505 98 R N -1.513 119.088 120.500 0.168 0.000 2.092 98 R HA -0.195 4.160 4.340 0.025 0.000 0.231 98 R C 2.151 178.471 176.300 0.033 0.000 1.119 98 R CA 1.505 57.638 56.100 0.055 0.000 0.970 98 R CB -0.888 29.463 30.300 0.085 0.000 0.864 98 R HN 0.469 nan 8.270 nan 0.000 0.440 99 Y N 1.629 121.933 120.300 0.006 0.000 2.097 99 Y HA -0.240 4.325 4.550 0.024 0.000 0.282 99 Y C 2.082 177.969 175.900 -0.021 0.000 1.152 99 Y CA 1.709 59.817 58.100 0.013 0.000 1.136 99 Y CB -0.164 38.337 38.460 0.068 0.000 0.975 99 Y HN -0.080 nan 8.280 nan 0.000 0.498 100 I N 0.243 120.921 120.570 0.180 0.000 2.252 100 I HA -0.283 3.902 4.170 0.025 0.000 0.245 100 I C 2.490 178.550 176.117 -0.094 0.000 1.102 100 I CA 1.597 62.931 61.300 0.057 0.000 1.385 100 I CB -0.456 37.578 38.000 0.058 0.000 1.064 100 I HN 0.164 nan 8.210 nan 0.000 0.414 101 K N 1.615 121.903 120.400 -0.188 0.000 2.218 101 K HA -0.219 4.116 4.320 0.025 0.000 0.205 101 K C 2.049 178.558 176.600 -0.151 0.000 1.046 101 K CA 1.566 57.710 56.287 -0.239 0.000 0.933 101 K CB -0.052 32.227 32.500 -0.370 0.000 0.728 101 K HN 0.326 nan 8.250 nan 0.000 0.454 102 A N 1.217 123.948 122.820 -0.149 0.000 1.930 102 A HA -0.048 4.287 4.320 0.025 0.000 0.215 102 A C 1.651 179.151 177.584 -0.140 0.000 1.176 102 A CA 0.948 52.899 52.037 -0.144 0.000 0.632 102 A CB -0.163 18.725 19.000 -0.186 0.000 0.819 102 A HN 0.153 nan 8.150 nan 0.000 0.445 103 K N -0.132 120.174 120.400 -0.157 0.000 2.574 103 K HA 0.126 4.461 4.320 0.025 0.000 0.193 103 K C 0.752 177.308 176.600 -0.073 0.000 1.035 103 K CA 0.818 57.036 56.287 -0.114 0.000 0.982 103 K CB -0.825 31.623 32.500 -0.087 0.000 0.795 103 K HN 0.782 nan 8.250 nan 0.000 0.491 104 G N 0.078 108.832 108.800 -0.076 0.000 2.484 104 G HA2 -0.138 3.837 3.960 0.025 0.000 0.685 104 G HA3 -0.138 3.837 3.960 0.025 0.000 0.685 104 G C -1.312 173.552 174.900 -0.060 0.000 1.294 104 G CA -0.481 44.585 45.100 -0.058 0.000 0.879 104 G HN 0.012 nan 8.290 nan 0.000 0.646 105 V N 0.911 120.795 119.914 -0.050 0.000 2.716 105 V HA 0.845 4.980 4.120 0.025 0.000 0.304 105 V C -0.659 175.420 176.094 -0.025 0.000 1.053 105 V CA -0.003 62.268 62.300 -0.048 0.000 0.984 105 V CB 1.810 33.608 31.823 -0.042 0.000 1.021 105 V HN 1.075 nan 8.190 nan 0.000 0.467 106 D N 3.560 123.949 120.400 -0.017 0.000 2.970 106 D HA 0.405 5.060 4.640 0.025 0.000 0.230 106 D C 0.402 176.709 176.300 0.011 0.000 1.276 106 D CA 0.118 54.116 54.000 -0.002 0.000 0.910 106 D CB 2.349 43.149 40.800 -0.000 0.000 1.590 106 D HN 0.655 nan 8.370 nan 0.000 0.551 107 A N 3.213 126.043 122.820 0.016 0.000 2.125 107 A HA -0.134 4.201 4.320 0.025 0.000 0.219 107 A C 1.161 178.766 177.584 0.035 0.000 1.156 107 A CA 1.233 53.287 52.037 0.027 0.000 0.671 107 A CB 0.001 19.015 19.000 0.023 0.000 0.794 107 A HN 0.520 nan 8.150 nan 0.000 0.459 108 D N -0.672 119.746 120.400 0.029 0.000 2.350 108 D HA 0.061 4.716 4.640 0.025 0.000 0.213 108 D C 0.226 176.554 176.300 0.047 0.000 1.031 108 D CA 0.386 54.406 54.000 0.033 0.000 0.861 108 D CB -0.199 40.614 40.800 0.021 0.000 0.926 108 D HN 0.212 nan 8.370 nan 0.000 0.520 109 T N 2.064 116.648 114.554 0.050 0.000 2.934 109 T HA 0.134 4.499 4.350 0.025 0.000 0.306 109 T C 0.533 175.297 174.700 0.106 0.000 1.042 109 T CA 0.163 62.303 62.100 0.067 0.000 1.145 109 T CB 0.812 69.709 68.868 0.048 0.000 0.982 109 T HN -0.123 nan 8.240 nan 0.000 0.544 110 R N 2.677 123.253 120.500 0.126 0.000 2.502 110 R HA 0.397 4.752 4.340 0.025 0.000 0.298 110 R C -1.401 175.013 176.300 0.191 0.000 1.018 110 R CA -0.710 55.486 56.100 0.160 0.000 0.899 110 R CB 1.492 31.886 30.300 0.157 0.000 1.181 110 R HN 0.437 nan 8.270 nan 0.000 0.444 111 I N 3.123 123.812 120.570 0.199 0.000 2.354 111 I HA 0.267 4.452 4.170 0.025 0.000 0.286 111 I C -0.137 176.066 176.117 0.143 0.000 1.007 111 I CA -0.617 60.802 61.300 0.199 0.000 1.167 111 I CB 1.901 40.056 38.000 0.259 0.000 1.320 111 I HN 0.143 nan 8.210 nan 0.000 0.458 112 V N 5.389 125.375 119.914 0.119 0.000 2.398 112 V HA 0.763 4.898 4.120 0.025 0.000 0.286 112 V C 0.556 176.634 176.094 -0.025 0.000 1.026 112 V CA -0.630 61.684 62.300 0.022 0.000 0.868 112 V CB 1.479 33.314 31.823 0.019 0.000 0.982 112 V HN 0.826 nan 8.190 nan 0.000 0.443 113 G N 4.340 113.108 108.800 -0.053 0.000 2.417 113 G HA2 0.691 4.666 3.960 0.025 0.000 0.320 113 G HA3 0.691 4.666 3.960 0.025 0.000 0.320 113 G C -1.061 173.785 174.900 -0.090 0.000 1.204 113 G CA -0.450 44.624 45.100 -0.042 0.000 0.923 113 G HN 0.719 nan 8.290 nan 0.000 0.466 114 I N 1.556 122.077 120.570 -0.081 0.000 2.389 114 I HA 0.616 4.802 4.170 0.025 0.000 0.288 114 I C -1.051 175.044 176.117 -0.035 0.000 0.999 114 I CA -0.823 60.426 61.300 -0.084 0.000 1.129 114 I CB 1.907 39.849 38.000 -0.096 0.000 1.288 114 I HN 0.458 nan 8.210 nan 0.000 0.444 115 E N 5.385 125.584 120.200 -0.002 0.000 2.248 115 E HA 0.283 4.649 4.350 0.025 0.000 0.267 115 E C -0.406 176.272 176.600 0.129 0.000 0.877 115 E CA -0.449 55.982 56.400 0.051 0.000 0.759 115 E CB 1.062 30.798 29.700 0.060 0.000 1.182 115 E HN 0.697 nan 8.360 nan 0.000 0.418 116 H N 1.965 121.040 119.070 0.009 0.000 2.575 116 H HA 0.339 4.909 4.556 0.024 0.000 0.267 116 H C -0.264 175.072 175.328 0.013 0.000 0.966 116 H CA -0.484 55.571 56.048 0.012 0.000 1.165 116 H CB 0.617 30.388 29.762 0.015 0.000 1.433 116 H HN 0.263 nan 8.280 nan 0.000 0.544 117 Q N 1.175 121.050 119.800 0.125 0.000 2.360 117 Q HA 0.346 4.701 4.340 0.025 0.000 0.254 117 Q C 0.596 176.604 176.000 0.014 0.000 0.975 117 Q CA -0.107 55.685 55.803 -0.019 0.000 0.912 117 Q CB 1.909 30.650 28.738 0.006 0.000 1.212 117 Q HN 0.494 nan 8.270 nan 0.000 0.452 118 A N 3.736 126.551 122.820 -0.008 0.000 1.948 118 A HA -0.293 4.042 4.320 0.025 0.000 0.220 118 A C 1.903 179.489 177.584 0.003 0.000 1.177 118 A CA 2.129 54.166 52.037 0.001 0.000 0.636 118 A CB -0.345 18.651 19.000 -0.006 0.000 0.815 118 A HN 0.914 nan 8.150 nan 0.000 0.449 119 E N -0.020 120.180 120.200 -0.001 0.000 2.110 119 E HA -0.159 4.206 4.350 0.025 0.000 0.193 119 E C 1.858 178.464 176.600 0.010 0.000 0.988 119 E CA 1.328 57.728 56.400 0.001 0.000 0.804 119 E CB -0.508 29.190 29.700 -0.002 0.000 0.745 119 E HN 0.599 nan 8.360 nan 0.000 0.458 120 L N 1.038 122.274 121.223 0.022 0.000 2.217 120 L HA -0.073 4.282 4.340 0.025 0.000 0.211 120 L C 2.543 179.432 176.870 0.032 0.000 1.107 120 L CA 0.316 55.177 54.840 0.035 0.000 0.783 120 L CB -0.153 41.940 42.059 0.056 0.000 0.919 120 L HN 0.074 nan 8.230 nan 0.000 0.442 121 V N 0.020 119.951 119.914 0.027 0.000 2.358 121 V HA -0.248 3.887 4.120 0.025 0.000 0.246 121 V C 2.622 178.721 176.094 0.008 0.000 1.047 121 V CA 1.702 64.013 62.300 0.019 0.000 1.035 121 V CB -0.522 31.311 31.823 0.016 0.000 0.658 121 V HN 0.420 nan 8.190 nan 0.000 0.452 122 R N -0.313 120.189 120.500 0.004 0.000 2.073 122 R HA -0.136 4.219 4.340 0.025 0.000 0.229 122 R C 2.491 178.786 176.300 -0.008 0.000 1.120 122 R CA 1.447 57.545 56.100 -0.004 0.000 0.967 122 R CB -0.357 29.940 30.300 -0.006 0.000 0.862 122 R HN 0.331 nan 8.270 nan 0.000 0.436 123 R N 1.395 121.894 120.500 -0.002 0.000 2.073 123 R HA -0.119 4.236 4.340 0.025 0.000 0.234 123 R C 2.276 178.573 176.300 -0.006 0.000 1.134 123 R CA 2.370 58.467 56.100 -0.006 0.000 0.952 123 R CB -0.529 29.774 30.300 0.005 0.000 0.850 123 R HN 0.240 nan 8.270 nan 0.000 0.433 124 S N 0.113 115.824 115.700 0.018 0.000 2.368 124 S HA -0.137 4.348 4.470 0.025 0.000 0.225 124 S C 1.856 176.463 174.600 0.011 0.000 1.030 124 S CA 1.200 59.424 58.200 0.040 0.000 0.999 124 S CB -0.304 62.933 63.200 0.062 0.000 0.844 124 S HN 0.405 nan 8.310 nan 0.000 0.459 125 K N 1.630 122.027 120.400 -0.006 0.000 2.063 125 K HA 0.032 4.367 4.320 0.025 0.000 0.208 125 K C 2.547 179.119 176.600 -0.046 0.000 1.048 125 K CA 1.249 57.523 56.287 -0.023 0.000 0.928 125 K CB -0.567 31.920 32.500 -0.022 0.000 0.713 125 K HN 0.523 nan 8.250 nan 0.000 0.442 126 A N 1.860 124.649 122.820 -0.051 0.000 1.930 126 A HA -0.177 4.158 4.320 0.025 0.000 0.217 126 A C 1.767 179.278 177.584 -0.122 0.000 1.175 126 A CA 1.505 53.497 52.037 -0.074 0.000 0.627 126 A CB -0.413 18.550 19.000 -0.061 0.000 0.815 126 A HN 0.225 nan 8.150 nan 0.000 0.443 127 N N 0.415 119.029 118.700 -0.144 0.000 2.058 127 N HA -0.117 4.638 4.740 0.025 0.000 0.191 127 N C 1.626 176.941 175.510 -0.326 0.000 1.037 127 N CA 1.548 54.419 53.050 -0.299 0.000 0.848 127 N CB -0.620 37.653 38.487 -0.357 0.000 1.021 127 N HN 0.494 nan 8.380 nan 0.000 0.422 128 L N 0.877 122.017 121.223 -0.139 0.000 2.079 128 L HA -0.135 4.220 4.340 0.025 0.000 0.210 128 L C 1.608 178.421 176.870 -0.095 0.000 1.081 128 L CA 0.949 55.761 54.840 -0.046 0.000 0.752 128 L CB -0.365 41.693 42.059 -0.001 0.000 0.896 128 L HN 0.174 nan 8.230 nan 0.000 0.433 129 N N -1.112 117.522 118.700 -0.111 0.000 2.409 129 N HA -0.081 4.674 4.740 0.025 0.000 0.179 129 N C 1.798 177.222 175.510 -0.144 0.000 1.032 129 N CA 1.203 54.190 53.050 -0.105 0.000 0.898 129 N CB -0.073 38.365 38.487 -0.082 0.000 0.971 129 N HN 0.265 nan 8.380 nan 0.000 0.441 130 T N 0.708 115.136 114.554 -0.209 0.000 2.896 130 T HA -0.091 4.274 4.350 0.025 0.000 0.263 130 T C 1.412 175.846 174.700 -0.443 0.000 1.050 130 T CA 0.794 62.719 62.100 -0.291 0.000 1.140 130 T CB -0.016 68.659 68.868 -0.321 0.000 0.877 130 T HN 0.201 nan 8.240 nan 0.000 0.457 131 D N 1.174 121.323 120.400 -0.419 0.000 2.077 131 D HA -0.074 4.582 4.640 0.025 0.000 0.197 131 D C 0.388 176.625 176.300 -0.106 0.000 0.983 131 D CA 1.169 54.995 54.000 -0.291 0.000 0.841 131 D CB 0.045 40.876 40.800 0.051 0.000 0.992 131 D HN 0.233 nan 8.370 nan 0.000 0.450 132 D N -1.201 119.166 120.400 -0.055 0.000 2.365 132 D HA 0.132 4.787 4.640 0.025 0.000 0.235 132 D C 0.407 176.679 176.300 -0.046 0.000 1.368 132 D CA -0.427 53.558 54.000 -0.025 0.000 1.001 132 D CB 0.977 41.794 40.800 0.028 0.000 1.364 132 D HN -0.183 nan 8.370 nan 0.000 0.577 133 R N 1.569 122.039 120.500 -0.050 0.000 2.211 133 R HA -0.136 4.219 4.340 0.025 0.000 0.240 133 R C 1.784 178.059 176.300 -0.042 0.000 1.144 133 R CA 2.148 58.218 56.100 -0.050 0.000 0.992 133 R CB -0.086 30.190 30.300 -0.040 0.000 0.869 133 R HN 0.398 nan 8.270 nan 0.000 0.462 134 S N -1.108 114.578 115.700 -0.024 0.000 2.453 134 S HA -0.112 4.373 4.470 0.025 0.000 0.231 134 S C 1.896 176.471 174.600 -0.042 0.000 1.005 134 S CA 0.919 59.116 58.200 -0.006 0.000 0.949 134 S CB -0.184 63.038 63.200 0.037 0.000 0.774 134 S HN 0.300 nan 8.310 nan 0.000 0.510 135 M N 0.970 120.487 119.600 -0.139 0.000 2.067 135 M HA 0.026 4.521 4.480 0.025 0.000 0.260 135 M C 2.243 178.368 176.300 -0.291 0.000 1.069 135 M CA 1.598 56.649 55.300 -0.414 0.000 1.117 135 M CB -0.657 31.615 32.600 -0.547 0.000 1.334 135 M HN 0.313 nan 8.290 nan 0.000 0.407 136 L N -0.128 120.990 121.223 -0.174 0.000 2.093 136 L HA -0.218 4.138 4.340 0.025 0.000 0.208 136 L C 1.932 178.767 176.870 -0.057 0.000 1.085 136 L CA 0.884 55.660 54.840 -0.105 0.000 0.755 136 L CB -0.734 41.280 42.059 -0.075 0.000 0.904 136 L HN 0.299 nan 8.230 nan 0.000 0.435 137 D N -0.486 119.888 120.400 -0.044 0.000 2.218 137 D HA -0.153 4.502 4.640 0.025 0.000 0.204 137 D C 2.348 178.653 176.300 0.009 0.000 0.976 137 D CA 1.555 55.548 54.000 -0.013 0.000 0.853 137 D CB -0.023 40.773 40.800 -0.007 0.000 0.939 137 D HN 0.337 nan 8.370 nan 0.000 0.481 138 S N -0.350 115.360 115.700 0.016 0.000 2.423 138 S HA -0.000 4.485 4.470 0.025 0.000 0.231 138 S C 1.905 176.544 174.600 0.064 0.000 1.014 138 S CA 1.388 59.627 58.200 0.064 0.000 0.965 138 S CB -0.246 63.039 63.200 0.141 0.000 0.785 138 S HN 0.335 nan 8.310 nan 0.000 0.495 139 G N 0.539 109.364 108.800 0.041 0.000 2.162 139 G HA2 -0.290 3.685 3.960 0.025 0.000 0.260 139 G HA3 -0.290 3.685 3.960 0.025 0.000 0.260 139 G C 0.628 175.575 174.900 0.079 0.000 0.976 139 G CA 0.574 45.703 45.100 0.049 0.000 0.655 139 G HN 0.597 nan 8.290 nan 0.000 0.533 140 Q N -1.496 118.372 119.800 0.113 0.000 2.378 140 Q HA 0.413 4.769 4.340 0.025 0.000 0.216 140 Q C 0.664 176.769 176.000 0.175 0.000 0.892 140 Q CA 0.221 56.131 55.803 0.179 0.000 0.931 140 Q CB 0.628 29.542 28.738 0.293 0.000 1.086 140 Q HN 0.489 nan 8.270 nan 0.000 0.528 141 L N 0.916 122.177 121.223 0.063 0.000 2.341 141 L HA 0.540 4.895 4.340 0.025 0.000 0.278 141 L C -1.606 175.258 176.870 -0.010 0.000 1.005 141 L CA -0.781 54.060 54.840 0.003 0.000 0.818 141 L CB 1.442 43.380 42.059 -0.201 0.000 1.259 141 L HN -0.131 nan 8.230 nan 0.000 0.418 142 L N 5.463 126.687 121.223 0.002 0.000 2.431 142 L HA 0.620 4.975 4.340 0.025 0.000 0.266 142 L C -1.189 175.646 176.870 -0.057 0.000 0.978 142 L CA -0.237 54.588 54.840 -0.025 0.000 0.822 142 L CB 2.231 44.281 42.059 -0.016 0.000 1.310 142 L HN 0.414 nan 8.230 nan 0.000 0.409 143 I N 4.963 125.495 120.570 -0.063 0.000 2.420 143 I HA 0.441 4.626 4.170 0.025 0.000 0.282 143 I C -0.296 175.770 176.117 -0.086 0.000 1.019 143 I CA -0.610 60.650 61.300 -0.067 0.000 1.130 143 I CB 1.603 39.583 38.000 -0.034 0.000 1.262 143 I HN 0.310 nan 8.210 nan 0.000 0.454 144 V N 3.037 122.866 119.914 -0.142 0.000 2.769 144 V HA 0.612 4.747 4.120 0.025 0.000 0.312 144 V C 0.011 176.064 176.094 -0.067 0.000 1.058 144 V CA -0.791 61.425 62.300 -0.139 0.000 0.952 144 V CB 2.178 33.806 31.823 -0.325 0.000 1.019 144 V HN 0.641 nan 8.190 nan 0.000 0.445 145 E N 1.920 122.111 120.200 -0.014 0.000 2.200 145 E HA 0.681 5.046 4.350 0.025 0.000 0.283 145 E C 0.200 176.830 176.600 0.050 0.000 1.015 145 E CA 0.174 56.589 56.400 0.026 0.000 0.819 145 E CB 1.560 31.280 29.700 0.033 0.000 1.081 145 E HN 1.238 nan 8.360 nan 0.000 0.397 146 G N 2.235 111.078 108.800 0.073 0.000 2.322 146 G HA2 0.033 4.008 3.960 0.025 0.000 0.295 146 G HA3 0.033 4.008 3.960 0.025 0.000 0.295 146 G C -1.765 173.193 174.900 0.097 0.000 1.369 146 G CA -0.910 44.245 45.100 0.090 0.000 0.821 146 G HN 0.451 nan 8.290 nan 0.000 0.536 147 D N 0.043 120.493 120.400 0.084 0.000 2.411 147 D HA 0.457 5.112 4.640 0.025 0.000 0.225 147 D C 1.612 177.915 176.300 0.006 0.000 1.156 147 D CA 0.414 54.443 54.000 0.048 0.000 0.874 147 D CB 0.827 41.666 40.800 0.066 0.000 1.034 147 D HN 0.628 nan 8.370 nan 0.000 0.502 148 G N 3.857 112.626 108.800 -0.052 0.000 2.499 148 G HA2 -0.289 3.686 3.960 0.025 0.000 0.221 148 G HA3 -0.289 3.686 3.960 0.025 0.000 0.221 148 G C 1.471 176.346 174.900 -0.042 0.000 1.109 148 G CA 0.267 45.337 45.100 -0.051 0.000 0.749 148 G HN 0.523 nan 8.290 nan 0.000 0.568 149 R N -0.128 120.345 120.500 -0.045 0.000 2.249 149 R HA -0.030 4.325 4.340 0.025 0.000 0.230 149 R C 1.113 177.404 176.300 -0.015 0.000 1.121 149 R CA 0.891 56.969 56.100 -0.036 0.000 0.997 149 R CB 0.025 30.308 30.300 -0.029 0.000 0.867 149 R HN 0.134 nan 8.270 nan 0.000 0.465 150 K N 0.035 120.440 120.400 0.008 0.000 2.514 150 K HA 0.190 4.525 4.320 0.025 0.000 0.207 150 K C 0.790 177.422 176.600 0.052 0.000 1.035 150 K CA 0.452 56.755 56.287 0.025 0.000 1.113 150 K CB 0.765 33.285 32.500 0.034 0.000 0.846 150 K HN 0.276 nan 8.250 nan 0.000 0.491 151 G N 1.947 110.774 108.800 0.045 0.000 2.594 151 G HA2 -0.350 3.625 3.960 0.025 0.000 0.297 151 G HA3 -0.350 3.625 3.960 0.025 0.000 0.297 151 G C -0.751 174.267 174.900 0.198 0.000 1.273 151 G CA 0.355 45.502 45.100 0.078 0.000 0.974 151 G HN 0.379 nan 8.290 nan 0.000 0.552 152 Y N 2.143 122.503 120.300 0.100 0.000 2.489 152 Y HA 0.470 5.028 4.550 0.013 0.000 0.339 152 Y C -1.505 174.531 175.900 0.227 0.000 1.135 152 Y CA -1.202 56.983 58.100 0.141 0.000 1.321 152 Y CB 1.475 40.015 38.460 0.134 0.000 1.098 152 Y HN 0.283 nan 8.280 nan 0.000 0.590 153 P HA -0.099 nan 4.420 nan 0.000 0.217 153 P C -1.425 175.736 177.300 -0.231 0.000 1.148 153 P CA 1.509 64.546 63.100 -0.105 0.000 0.828 153 P CB -0.374 31.273 31.700 -0.088 0.000 0.783 154 P HA -0.133 nan 4.420 nan 0.000 0.217 154 P C 0.972 178.157 177.300 -0.193 0.000 1.148 154 P CA 1.576 64.449 63.100 -0.378 0.000 0.828 154 P CB -0.493 30.847 31.700 -0.599 0.000 0.783 155 N N -1.987 116.647 118.700 -0.110 0.000 2.204 155 N HA 0.244 4.999 4.740 0.025 0.000 0.219 155 N C -0.019 175.187 175.510 -0.506 0.000 1.151 155 N CA -0.176 52.836 53.050 -0.064 0.000 0.867 155 N CB 0.082 38.734 38.487 0.275 0.000 1.043 155 N HN 0.026 nan 8.380 nan 0.000 0.516 156 A N 1.029 123.576 122.820 -0.455 0.000 2.332 156 A HA 0.535 4.870 4.320 0.025 0.000 0.258 156 A C -2.070 175.304 177.584 -0.350 0.000 1.087 156 A CA -0.803 50.883 52.037 -0.585 0.000 0.802 156 A CB -0.090 18.810 19.000 -0.166 0.000 1.042 156 A HN 0.024 nan 8.150 nan 0.000 0.489 157 P HA 0.431 nan 4.420 nan 0.000 0.276 157 P C -1.301 175.765 177.300 -0.391 0.000 1.244 157 P CA 0.020 62.972 63.100 -0.246 0.000 0.801 157 P CB 0.289 31.934 31.700 -0.092 0.000 1.006 158 Y N 0.115 120.432 120.300 0.029 0.000 2.387 158 Y HA 0.269 4.831 4.550 0.021 0.000 0.336 158 Y C 1.445 177.364 175.900 0.032 0.000 1.067 158 Y CA -0.068 58.052 58.100 0.033 0.000 1.114 158 Y CB 1.094 39.576 38.460 0.037 0.000 1.208 158 Y HN 0.333 nan 8.280 nan 0.000 0.458 159 N N 1.399 120.205 118.700 0.177 0.000 2.409 159 N HA 0.214 4.970 4.740 0.025 0.000 0.179 159 N C -0.379 175.222 175.510 0.151 0.000 1.032 159 N CA 0.761 53.898 53.050 0.143 0.000 0.898 159 N CB 0.377 38.931 38.487 0.111 0.000 0.971 159 N HN 0.577 nan 8.380 nan 0.000 0.441 160 A N 0.214 123.101 122.820 0.110 0.000 2.547 160 A HA 0.687 5.022 4.320 0.025 0.000 0.297 160 A C -1.562 176.018 177.584 -0.007 0.000 1.056 160 A CA -0.560 51.480 52.037 0.004 0.000 0.688 160 A CB 1.232 20.186 19.000 -0.078 0.000 1.282 160 A HN 0.028 nan 8.150 nan 0.000 0.400 161 I N 3.049 123.608 120.570 -0.018 0.000 2.534 161 I HA 0.339 4.524 4.170 0.025 0.000 0.288 161 I C -0.814 175.335 176.117 0.053 0.000 1.077 161 I CA -0.448 60.841 61.300 -0.019 0.000 1.051 161 I CB 2.113 40.089 38.000 -0.041 0.000 1.234 161 I HN 0.850 nan 8.210 nan 0.000 0.425 162 H N 6.560 125.645 119.070 0.024 0.000 2.489 162 H HA 0.628 5.199 4.556 0.024 0.000 0.343 162 H C -1.887 173.480 175.328 0.065 0.000 1.086 162 H CA -0.548 55.561 56.048 0.101 0.000 1.198 162 H CB 2.188 32.105 29.762 0.259 0.000 1.490 162 H HN 0.311 nan 8.280 nan 0.000 0.504 163 V N 4.719 124.272 119.914 -0.602 0.000 2.407 163 V HA 0.254 4.390 4.120 0.025 0.000 0.291 163 V C 1.147 176.936 176.094 -0.509 0.000 1.018 163 V CA -0.089 61.972 62.300 -0.398 0.000 0.842 163 V CB 1.456 33.153 31.823 -0.210 0.000 0.996 163 V HN 1.004 nan 8.190 nan 0.000 0.426 164 G N 2.927 111.576 108.800 -0.250 0.000 2.985 164 G HA2 0.459 4.434 3.960 0.025 0.000 0.209 164 G HA3 0.459 4.434 3.960 0.025 0.000 0.209 164 G C 0.441 175.267 174.900 -0.123 0.000 1.165 164 G CA 0.759 45.811 45.100 -0.081 0.000 0.776 164 G HN 0.888 nan 8.290 nan 0.000 0.541 165 A N -0.366 122.354 122.820 -0.165 0.000 2.384 165 A HA 0.852 5.187 4.320 0.025 0.000 0.312 165 A C 0.148 177.608 177.584 -0.208 0.000 1.113 165 A CA -0.112 51.796 52.037 -0.216 0.000 0.779 165 A CB 1.232 20.135 19.000 -0.162 0.000 1.307 165 A HN 0.805 nan 8.150 nan 0.000 0.436 166 A N 0.291 122.963 122.820 -0.246 0.000 2.477 166 A HA 0.564 4.899 4.320 0.025 0.000 0.246 166 A C 0.497 178.026 177.584 -0.092 0.000 1.078 166 A CA 0.437 52.378 52.037 -0.159 0.000 0.770 166 A CB -0.173 18.733 19.000 -0.156 0.000 1.011 166 A HN 2.153 nan 8.150 nan 0.000 0.494 167 A N 4.389 127.173 122.820 -0.060 0.000 2.288 167 A HA 0.690 5.025 4.320 0.025 0.000 0.320 167 A C -1.283 176.292 177.584 -0.015 0.000 1.217 167 A CA -1.693 50.320 52.037 -0.040 0.000 0.840 167 A CB 0.667 19.643 19.000 -0.040 0.000 1.179 167 A HN 0.629 nan 8.150 nan 0.000 0.504 168 P HA -0.094 nan 4.420 nan 0.000 0.223 168 P C 0.014 177.322 177.300 0.014 0.000 1.144 168 P CA 1.596 64.699 63.100 0.006 0.000 0.783 168 P CB 0.258 31.962 31.700 0.006 0.000 0.771 169 D N -3.202 117.204 120.400 0.010 0.000 2.879 169 D HA 0.090 4.745 4.640 0.025 0.000 0.346 169 D C -1.114 175.191 176.300 0.008 0.000 1.390 169 D CA -0.437 53.575 54.000 0.020 0.000 0.838 169 D CB -0.138 40.671 40.800 0.015 0.000 1.416 169 D HN -0.386 nan 8.370 nan 0.000 0.493 170 T N 2.797 117.359 114.554 0.013 0.000 2.709 170 T HA 0.168 4.533 4.350 0.025 0.000 0.269 170 T C -2.052 172.584 174.700 -0.105 0.000 1.008 170 T CA -0.165 61.913 62.100 -0.037 0.000 1.194 170 T CB 0.203 69.058 68.868 -0.021 0.000 0.986 170 T HN 0.172 nan 8.240 nan 0.000 0.508 171 P HA 0.126 nan 4.420 nan 0.000 0.244 171 P C 0.923 178.116 177.300 -0.180 0.000 1.769 171 P CA -0.275 62.726 63.100 -0.164 0.000 1.102 171 P CB 0.035 31.627 31.700 -0.180 0.000 1.937 172 T N 0.797 115.277 114.554 -0.123 0.000 2.635 172 T HA -0.219 4.146 4.350 0.025 0.000 0.267 172 T C 1.627 176.281 174.700 -0.078 0.000 1.040 172 T CA 1.818 63.859 62.100 -0.098 0.000 1.156 172 T CB -0.384 68.449 68.868 -0.058 0.000 0.863 172 T HN 0.299 nan 8.240 nan 0.000 0.430 173 E N 0.985 121.152 120.200 -0.055 0.000 2.153 173 E HA -0.041 4.324 4.350 0.025 0.000 0.194 173 E C 2.009 178.593 176.600 -0.027 0.000 0.988 173 E CA 0.901 57.282 56.400 -0.031 0.000 0.811 173 E CB -0.587 29.104 29.700 -0.016 0.000 0.746 173 E HN 0.509 nan 8.360 nan 0.000 0.466 174 L N -0.231 120.959 121.223 -0.055 0.000 2.109 174 L HA -0.067 4.288 4.340 0.025 0.000 0.207 174 L C 2.408 179.249 176.870 -0.048 0.000 1.086 174 L CA 0.844 55.655 54.840 -0.048 0.000 0.760 174 L CB -0.358 41.650 42.059 -0.086 0.000 0.910 174 L HN 0.177 nan 8.230 nan 0.000 0.437 175 I N 0.134 120.641 120.570 -0.104 0.000 2.286 175 I HA -0.264 3.921 4.170 0.025 0.000 0.248 175 I C 1.988 178.086 176.117 -0.031 0.000 1.115 175 I CA 0.951 62.193 61.300 -0.096 0.000 1.392 175 I CB -0.417 37.488 38.000 -0.158 0.000 1.065 175 I HN 0.349 nan 8.210 nan 0.000 0.418 176 N N 0.797 119.481 118.700 -0.025 0.000 2.381 176 N HA -0.166 4.589 4.740 0.025 0.000 0.182 176 N C 1.479 177.000 175.510 0.020 0.000 1.025 176 N CA 1.027 54.075 53.050 -0.005 0.000 0.888 176 N CB -0.154 38.328 38.487 -0.008 0.000 0.965 176 N HN 0.523 nan 8.380 nan 0.000 0.438 177 Q N -0.150 119.679 119.800 0.048 0.000 2.320 177 Q HA 0.219 4.574 4.340 0.025 0.000 0.201 177 Q C -0.090 175.992 176.000 0.136 0.000 0.910 177 Q CA -0.115 55.752 55.803 0.107 0.000 0.946 177 Q CB 0.570 29.427 28.738 0.199 0.000 1.062 177 Q HN 0.289 nan 8.270 nan 0.000 0.503 178 L N 0.940 122.214 121.223 0.085 0.000 2.371 178 L HA 0.359 4.714 4.340 0.025 0.000 0.272 178 L C 0.202 177.106 176.870 0.057 0.000 1.124 178 L CA -0.717 54.175 54.840 0.087 0.000 0.816 178 L CB 0.899 42.994 42.059 0.059 0.000 1.129 178 L HN 0.080 nan 8.230 nan 0.000 0.448 179 A N 2.605 125.461 122.820 0.060 0.000 2.287 179 A HA 0.434 4.769 4.320 0.025 0.000 0.273 179 A C 0.199 177.809 177.584 0.043 0.000 1.091 179 A CA -0.403 51.654 52.037 0.033 0.000 0.817 179 A CB 0.464 19.479 19.000 0.025 0.000 1.069 179 A HN 0.682 nan 8.150 nan 0.000 0.492 180 S N -0.202 115.515 115.700 0.029 0.000 2.537 180 S HA 0.415 4.900 4.470 0.025 0.000 0.286 180 S C 1.273 175.901 174.600 0.045 0.000 1.299 180 S CA 0.886 59.106 58.200 0.032 0.000 1.067 180 S CB 0.407 63.618 63.200 0.019 0.000 0.864 180 S HN 2.162 nan 8.310 nan 0.000 0.494 181 G N 2.421 111.258 108.800 0.061 0.000 2.159 181 G HA2 -0.165 3.810 3.960 0.025 0.000 0.256 181 G HA3 -0.165 3.810 3.960 0.025 0.000 0.256 181 G C 0.336 175.331 174.900 0.160 0.000 0.977 181 G CA -0.215 44.934 45.100 0.082 0.000 0.652 181 G HN 1.084 nan 8.290 nan 0.000 0.531 182 G N -0.855 108.033 108.800 0.146 0.000 2.528 182 G HA2 0.672 4.647 3.960 0.025 0.000 0.289 182 G HA3 0.672 4.647 3.960 0.025 0.000 0.289 182 G C -0.159 174.798 174.900 0.095 0.000 1.192 182 G CA -0.044 45.164 45.100 0.180 0.000 0.921 182 G HN 0.671 nan 8.290 nan 0.000 0.512 183 R N -0.282 120.180 120.500 -0.063 0.000 2.686 183 R HA 0.610 4.965 4.340 0.025 0.000 0.283 183 R C -1.900 174.342 176.300 -0.098 0.000 0.978 183 R CA -0.797 55.189 56.100 -0.190 0.000 0.897 183 R CB 1.759 31.686 30.300 -0.621 0.000 1.192 183 R HN 0.462 nan 8.270 nan 0.000 0.457 184 L N 4.955 126.171 121.223 -0.012 0.000 2.381 184 L HA 0.555 4.910 4.340 0.025 0.000 0.274 184 L C -1.648 175.264 176.870 0.069 0.000 0.988 184 L CA -0.595 54.266 54.840 0.035 0.000 0.824 184 L CB 1.806 43.897 42.059 0.053 0.000 1.263 184 L HN 0.541 nan 8.230 nan 0.000 0.410 185 I N 6.154 126.750 120.570 0.044 0.000 2.378 185 I HA 0.682 4.867 4.170 0.025 0.000 0.291 185 I C -0.547 175.566 176.117 -0.007 0.000 0.992 185 I CA -0.721 60.602 61.300 0.038 0.000 1.154 185 I CB 1.460 39.537 38.000 0.128 0.000 1.315 185 I HN 0.545 nan 8.210 nan 0.000 0.448 186 V N 8.741 128.667 119.914 0.021 0.000 3.023 186 V HA 0.513 4.648 4.120 0.025 0.000 0.294 186 V C -2.810 173.295 176.094 0.019 0.000 1.324 186 V CA -1.535 60.756 62.300 -0.014 0.000 0.979 186 V CB 3.319 35.145 31.823 0.005 0.000 1.093 186 V HN 0.481 nan 8.190 nan 0.000 0.434 187 P HA 0.401 nan 4.420 nan 0.000 0.287 187 P C -1.121 176.183 177.300 0.007 0.000 1.294 187 P CA -0.029 63.067 63.100 -0.006 0.000 0.776 187 P CB 1.165 32.828 31.700 -0.063 0.000 0.889 188 V N 3.654 123.601 119.914 0.054 0.000 2.483 188 V HA 0.916 5.051 4.120 0.025 0.000 0.295 188 V C 0.582 176.710 176.094 0.057 0.000 1.035 188 V CA -0.092 62.246 62.300 0.064 0.000 0.896 188 V CB 1.110 33.001 31.823 0.115 0.000 0.986 188 V HN 0.898 nan 8.190 nan 0.000 0.447 189 G N 4.995 113.818 108.800 0.038 0.000 2.402 189 G HA2 0.141 4.116 3.960 0.025 0.000 0.666 189 G HA3 0.141 4.116 3.960 0.025 0.000 0.666 189 G C -3.455 171.458 174.900 0.022 0.000 1.402 189 G CA -1.062 44.060 45.100 0.036 0.000 0.920 189 G HN 0.573 nan 8.290 nan 0.000 0.651 190 P HA 0.169 nan 4.420 nan 0.000 0.269 190 P C -0.251 177.071 177.300 0.037 0.000 1.209 190 P CA -0.193 62.923 63.100 0.028 0.000 0.776 190 P CB 0.575 32.292 31.700 0.028 0.000 0.876 191 D N 2.548 122.978 120.400 0.050 0.000 2.389 191 D HA 0.194 4.849 4.640 0.025 0.000 0.263 191 D C 0.447 176.793 176.300 0.077 0.000 1.255 191 D CA 0.973 55.026 54.000 0.089 0.000 0.914 191 D CB -0.382 40.488 40.800 0.117 0.000 1.116 191 D HN 0.631 nan 8.370 nan 0.000 0.502 192 G N 2.404 111.252 108.800 0.080 0.000 2.905 192 G HA2 0.361 4.336 3.960 0.025 0.000 0.210 192 G HA3 0.361 4.336 3.960 0.025 0.000 0.210 192 G C 0.077 174.997 174.900 0.033 0.000 0.991 192 G CA -0.282 44.849 45.100 0.052 0.000 1.210 192 G HN 0.874 nan 8.290 nan 0.000 0.602 193 G N -0.919 107.898 108.800 0.029 0.000 2.317 193 G HA2 0.611 4.586 3.960 0.025 0.000 0.293 193 G HA3 0.611 4.586 3.960 0.025 0.000 0.293 193 G C -0.334 174.557 174.900 -0.014 0.000 1.287 193 G CA 0.217 45.322 45.100 0.009 0.000 0.850 193 G HN 1.280 nan 8.290 nan 0.000 0.515 194 S N 1.266 116.943 115.700 -0.039 0.000 2.494 194 S HA 0.380 4.865 4.470 0.025 0.000 0.312 194 S C 0.376 174.886 174.600 -0.151 0.000 1.121 194 S CA -0.209 57.926 58.200 -0.108 0.000 1.068 194 S CB 0.380 63.514 63.200 -0.111 0.000 1.141 194 S HN 0.479 nan 8.310 nan 0.000 0.527 195 Q N 1.559 121.266 119.800 -0.154 0.000 2.185 195 Q HA 0.527 4.882 4.340 0.025 0.000 0.225 195 Q C -1.129 174.709 176.000 -0.269 0.000 0.983 195 Q CA -0.623 55.111 55.803 -0.115 0.000 0.950 195 Q CB 1.082 29.798 28.738 -0.037 0.000 1.176 195 Q HN 0.619 nan 8.270 nan 0.000 0.510 196 Y N 0.212 120.514 120.300 0.003 0.000 2.406 196 Y HA 0.307 4.872 4.550 0.025 0.000 0.340 196 Y C -0.573 175.317 175.900 -0.017 0.000 0.975 196 Y CA -1.068 57.026 58.100 -0.009 0.000 1.056 196 Y CB 1.947 40.391 38.460 -0.027 0.000 1.210 196 Y HN 0.524 nan 8.280 nan 0.000 0.448 197 M N 4.496 124.196 119.600 0.166 0.000 2.194 197 M HA 0.225 4.720 4.480 0.025 0.000 0.347 197 M C -1.061 175.253 176.300 0.022 0.000 1.439 197 M CA 0.422 55.773 55.300 0.084 0.000 1.131 197 M CB -0.019 32.642 32.600 0.101 0.000 1.733 197 M HN 0.560 nan 8.290 nan 0.000 0.467 198 Q N 3.207 122.996 119.800 -0.018 0.000 2.348 198 Q HA 0.456 4.811 4.340 0.025 0.000 0.271 198 Q C -1.216 174.659 176.000 -0.209 0.000 1.067 198 Q CA -0.878 54.833 55.803 -0.155 0.000 0.839 198 Q CB 2.370 30.990 28.738 -0.197 0.000 1.354 198 Q HN 0.674 nan 8.270 nan 0.000 0.447 199 Q N 1.563 121.150 119.800 -0.354 0.000 2.316 199 Q HA 0.394 4.749 4.340 0.025 0.000 0.264 199 Q C -1.823 173.940 176.000 -0.394 0.000 0.987 199 Q CA -0.516 55.120 55.803 -0.278 0.000 0.852 199 Q CB 1.069 29.648 28.738 -0.267 0.000 1.287 199 Q HN 0.594 nan 8.270 nan 0.000 0.448 200 Y N 2.075 122.326 120.300 -0.083 0.000 2.331 200 Y HA 0.361 4.926 4.550 0.026 0.000 0.334 200 Y C -0.670 175.199 175.900 -0.052 0.000 0.960 200 Y CA -0.874 57.191 58.100 -0.058 0.000 1.130 200 Y CB 1.749 40.182 38.460 -0.045 0.000 1.164 200 Y HN 0.528 nan 8.280 nan 0.000 0.458 201 D N 3.341 123.791 120.400 0.083 0.000 2.278 201 D HA 0.202 4.857 4.640 0.025 0.000 0.245 201 D C -0.811 175.534 176.300 0.075 0.000 1.052 201 D CA -0.681 53.356 54.000 0.063 0.000 0.834 201 D CB 2.346 43.170 40.800 0.039 0.000 1.194 201 D HN 0.424 nan 8.370 nan 0.000 0.481 202 K N 2.335 122.780 120.400 0.074 0.000 2.206 202 K HA 0.213 4.548 4.320 0.025 0.000 0.264 202 K C -0.528 176.105 176.600 0.054 0.000 0.967 202 K CA -0.639 55.684 56.287 0.060 0.000 0.844 202 K CB 1.109 33.641 32.500 0.053 0.000 1.099 202 K HN 0.361 nan 8.250 nan 0.000 0.441 203 D N 3.211 123.636 120.400 0.041 0.000 2.506 203 D HA 0.172 4.827 4.640 0.025 0.000 0.272 203 D C 0.971 177.287 176.300 0.026 0.000 1.214 203 D CA -0.393 53.627 54.000 0.034 0.000 1.067 203 D CB 0.529 41.344 40.800 0.025 0.000 1.117 203 D HN 0.421 nan 8.370 nan 0.000 0.578 204 A N -0.145 122.686 122.820 0.019 0.000 1.978 204 A HA -0.223 4.112 4.320 0.025 0.000 0.220 204 A C 1.661 179.252 177.584 0.011 0.000 1.170 204 A CA 1.300 53.346 52.037 0.013 0.000 0.636 204 A CB -0.810 18.196 19.000 0.009 0.000 0.810 204 A HN 0.587 nan 8.150 nan 0.000 0.448 205 N N -1.011 117.695 118.700 0.011 0.000 2.467 205 N HA 0.090 4.845 4.740 0.025 0.000 0.184 205 N C 1.211 176.727 175.510 0.010 0.000 1.106 205 N CA 1.081 54.136 53.050 0.009 0.000 0.892 205 N CB 0.294 38.786 38.487 0.008 0.000 0.969 205 N HN 0.684 nan 8.380 nan 0.000 0.454 206 G N 0.907 109.715 108.800 0.014 0.000 2.176 206 G HA2 -0.280 3.695 3.960 0.025 0.000 0.253 206 G HA3 -0.280 3.695 3.960 0.025 0.000 0.253 206 G C 0.006 174.917 174.900 0.018 0.000 0.979 206 G CA -0.120 44.989 45.100 0.015 0.000 0.641 206 G HN 0.303 nan 8.290 nan 0.000 0.530 207 K N 0.276 120.687 120.400 0.019 0.000 2.270 207 K HA 0.522 4.857 4.320 0.025 0.000 0.276 207 K C 0.183 176.802 176.600 0.032 0.000 1.023 207 K CA -0.354 55.946 56.287 0.021 0.000 0.955 207 K CB 1.944 34.454 32.500 0.016 0.000 0.975 207 K HN 0.045 nan 8.250 nan 0.000 0.471 208 V N 2.358 122.296 119.914 0.041 0.000 2.483 208 V HA 0.234 4.369 4.120 0.025 0.000 0.295 208 V C -0.219 175.913 176.094 0.064 0.000 1.035 208 V CA -0.619 61.721 62.300 0.067 0.000 0.896 208 V CB 1.481 33.359 31.823 0.091 0.000 0.986 208 V HN 0.790 nan 8.190 nan 0.000 0.447 209 E N 4.449 124.684 120.200 0.059 0.000 2.234 209 E HA 0.518 4.884 4.350 0.025 0.000 0.266 209 E C -1.303 175.269 176.600 -0.047 0.000 0.877 209 E CA -0.778 55.627 56.400 0.008 0.000 0.758 209 E CB 1.804 31.498 29.700 -0.009 0.000 1.170 209 E HN 0.594 nan 8.360 nan 0.000 0.415 210 M N 3.337 122.859 119.600 -0.131 0.000 2.364 210 M HA 0.423 4.918 4.480 0.025 0.000 0.334 210 M C -1.520 174.605 176.300 -0.292 0.000 1.107 210 M CA -0.185 54.903 55.300 -0.355 0.000 0.988 210 M CB 1.595 33.941 32.600 -0.423 0.000 1.673 210 M HN 0.577 nan 8.290 nan 0.000 0.441 211 T N 5.124 119.473 114.554 -0.342 0.000 2.886 211 T HA 0.534 4.899 4.350 0.025 0.000 0.292 211 T C -0.560 173.968 174.700 -0.287 0.000 1.012 211 T CA -0.699 61.246 62.100 -0.259 0.000 0.982 211 T CB 1.710 70.460 68.868 -0.198 0.000 1.018 211 T HN 0.633 nan 8.240 nan 0.000 0.451 212 R N 2.442 122.783 120.500 -0.265 0.000 2.265 212 R HA 0.410 4.766 4.340 0.025 0.000 0.314 212 R C 0.756 176.953 176.300 -0.171 0.000 1.053 212 R CA -0.373 55.571 56.100 -0.261 0.000 0.931 212 R CB 0.786 30.819 30.300 -0.445 0.000 1.024 212 R HN 0.575 nan 8.270 nan 0.000 0.457 213 L N 3.070 124.217 121.223 -0.127 0.000 2.221 213 L HA 0.257 4.612 4.340 0.025 0.000 0.202 213 L C 0.852 177.732 176.870 0.016 0.000 1.074 213 L CA 0.651 55.419 54.840 -0.121 0.000 0.795 213 L CB 0.156 42.029 42.059 -0.309 0.000 0.960 213 L HN 0.628 nan 8.230 nan 0.000 0.458 214 M N -2.173 117.503 119.600 0.127 0.000 2.660 214 M HA 0.503 4.998 4.480 0.025 0.000 0.281 214 M C -0.838 175.573 176.300 0.185 0.000 1.131 214 M CA -0.668 54.732 55.300 0.167 0.000 0.858 214 M CB 1.261 33.930 32.600 0.115 0.000 1.732 214 M HN -0.130 nan 8.290 nan 0.000 0.516 215 G N 1.217 110.051 108.800 0.056 0.000 2.403 215 G HA2 0.541 4.516 3.960 0.025 0.000 0.259 215 G HA3 0.541 4.516 3.960 0.025 0.000 0.259 215 G C -1.181 173.659 174.900 -0.101 0.000 1.244 215 G CA -0.479 44.478 45.100 -0.237 0.000 0.849 215 G HN 0.823 nan 8.290 nan 0.000 0.532 216 V N 3.498 123.333 119.914 -0.133 0.000 3.114 216 V HA 0.849 4.984 4.120 0.025 0.000 0.308 216 V C -0.812 175.265 176.094 -0.027 0.000 1.168 216 V CA -1.166 61.121 62.300 -0.023 0.000 1.015 216 V CB 2.386 34.228 31.823 0.030 0.000 1.050 216 V HN 0.860 nan 8.190 nan 0.000 0.433 217 M N 4.518 124.139 119.600 0.036 0.000 2.277 217 M HA 0.475 4.970 4.480 0.025 0.000 0.282 217 M C -2.375 174.019 176.300 0.155 0.000 1.074 217 M CA -0.619 54.718 55.300 0.060 0.000 0.954 217 M CB 1.900 34.515 32.600 0.026 0.000 1.672 217 M HN 0.790 nan 8.290 nan 0.000 0.471 218 Y N 5.506 125.802 120.300 -0.007 0.000 2.477 218 Y HA 0.555 5.120 4.550 0.025 0.000 0.349 218 Y C -0.702 175.197 175.900 -0.003 0.000 0.977 218 Y CA -0.597 57.503 58.100 -0.001 0.000 1.214 218 Y CB 0.407 38.868 38.460 0.002 0.000 1.124 218 Y HN 0.443 nan 8.280 nan 0.000 0.521 219 V N 3.924 123.784 119.914 -0.089 0.000 3.126 219 V HA 0.762 4.898 4.120 0.025 0.000 0.314 219 V C -2.556 173.418 176.094 -0.201 0.000 1.138 219 V CA -2.809 59.417 62.300 -0.123 0.000 1.034 219 V CB 1.109 32.905 31.823 -0.045 0.000 1.075 219 V HN 0.555 nan 8.190 nan 0.000 0.442 220 P HA 0.262 nan 4.420 nan 0.000 0.267 220 P C -0.127 177.111 177.300 -0.104 0.000 1.205 220 P CA -0.244 62.775 63.100 -0.135 0.000 0.765 220 P CB 0.378 32.023 31.700 -0.090 0.000 0.828 221 L N 0.000 121.160 121.223 -0.104 0.000 2.949 221 L HA 0.000 4.355 4.340 0.025 0.000 0.249 221 L CA 0.000 54.796 54.840 -0.074 0.000 0.813 221 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502