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 2bj0_1_C DATA FIRST_RESID 1 DATA SEQUENCE QIRWTLLNQI TGESDVIPLS NNTPLNVSLN FKLMNIVEAD TEKDQVEVVL DATA SEQUENCE WTQASWKVPY YSSLLSSSSL DQVSLPVSKM WTPDLSFYNA IAAPELLSAD DATA SEQUENCE RVVVSKDGSV IYVPSQRVRF TcDLINVDTE PGATcRIKVG SWTHDNKQFA DATA SEQUENCE LITGEEGVVN IAEYFDSPKF DLLSATQSLN RKKYSCCENM YDDIEITFAF DATA SEQUENCE RKK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.917 176.000 -0.139 0.000 1.003 1 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 1 Q CB 0.000 28.812 28.738 0.123 0.000 1.108 2 I N -2.879 117.433 120.570 -0.430 0.000 3.516 2 I HA 0.560 4.730 4.170 0.000 0.000 0.307 2 I C -0.400 175.396 176.117 -0.534 0.000 1.157 2 I CA -1.531 59.444 61.300 -0.541 0.000 0.983 2 I CB 1.787 39.338 38.000 -0.749 0.000 1.351 2 I HN -0.169 nan 8.210 nan 0.000 0.484 3 R N 0.739 121.008 120.500 -0.386 0.000 2.893 3 R HA 0.200 4.540 4.340 0.000 0.000 0.243 3 R C -0.235 175.939 176.300 -0.210 0.000 1.481 3 R CA -0.054 55.919 56.100 -0.211 0.000 1.250 3 R CB -0.163 30.076 30.300 -0.101 0.000 1.213 3 R HN 0.745 nan 8.270 nan 0.000 0.609 4 W N 0.948 122.243 121.300 -0.008 0.000 2.305 4 W HA -0.276 4.384 4.660 0.000 0.000 0.308 4 W C 2.344 178.863 176.519 -0.001 0.000 1.226 4 W CA 1.906 59.246 57.345 -0.009 0.000 1.253 4 W CB -0.309 29.147 29.460 -0.007 0.000 1.146 4 W HN 0.477 nan 8.180 nan 0.000 0.507 5 T N -1.214 113.464 114.554 0.206 0.000 2.867 5 T HA -0.197 4.153 4.350 0.000 0.000 0.268 5 T C 1.713 176.470 174.700 0.095 0.000 1.057 5 T CA 1.215 63.396 62.100 0.136 0.000 1.136 5 T CB -0.738 68.191 68.868 0.102 0.000 0.874 5 T HN 0.061 nan 8.240 nan 0.000 0.466 6 L N 0.513 121.775 121.223 0.064 0.000 2.093 6 L HA 0.228 4.568 4.340 0.000 0.000 0.208 6 L C 2.212 179.115 176.870 0.056 0.000 1.085 6 L CA 1.264 56.143 54.840 0.065 0.000 0.755 6 L CB -1.054 41.026 42.059 0.036 0.000 0.904 6 L HN 0.226 nan 8.230 nan 0.000 0.435 7 L N 0.088 121.319 121.223 0.013 0.000 2.131 7 L HA -0.190 4.150 4.340 0.000 0.000 0.210 7 L C 2.173 179.081 176.870 0.064 0.000 1.092 7 L CA 1.479 56.317 54.840 -0.002 0.000 0.759 7 L CB -0.985 41.070 42.059 -0.008 0.000 0.903 7 L HN 0.388 nan 8.230 nan 0.000 0.435 8 N N -0.521 118.238 118.700 0.099 0.000 2.104 8 N HA -0.257 4.483 4.740 0.000 0.000 0.190 8 N C 1.747 177.311 175.510 0.091 0.000 1.024 8 N CA 1.535 54.641 53.050 0.094 0.000 0.853 8 N CB -0.348 38.192 38.487 0.089 0.000 1.008 8 N HN 0.582 nan 8.380 nan 0.000 0.424 9 Q N 0.585 120.446 119.800 0.102 0.000 2.046 9 Q HA -0.031 4.309 4.340 0.000 0.000 0.200 9 Q C 2.093 178.203 176.000 0.183 0.000 0.975 9 Q CA 0.904 56.780 55.803 0.122 0.000 0.836 9 Q CB -0.050 28.759 28.738 0.119 0.000 0.896 9 Q HN 0.342 nan 8.270 nan 0.000 0.428 10 I N 0.433 121.120 120.570 0.195 0.000 2.163 10 I HA -0.294 3.876 4.170 0.000 0.000 0.243 10 I C 2.240 178.443 176.117 0.144 0.000 1.085 10 I CA 1.639 63.045 61.300 0.177 0.000 1.347 10 I CB -0.425 37.504 38.000 -0.119 0.000 1.044 10 I HN 0.253 nan 8.210 nan 0.000 0.408 11 T N 0.325 114.933 114.554 0.091 0.000 2.821 11 T HA -0.090 4.260 4.350 0.000 0.000 0.267 11 T C 1.916 176.682 174.700 0.109 0.000 1.046 11 T CA 1.340 63.495 62.100 0.092 0.000 1.139 11 T CB -0.681 68.230 68.868 0.070 0.000 0.871 11 T HN 0.582 nan 8.240 nan 0.000 0.454 12 G N 1.223 110.086 108.800 0.105 0.000 2.450 12 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 12 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 12 G C 1.275 176.242 174.900 0.111 0.000 1.130 12 G CA 0.482 45.638 45.100 0.094 0.000 0.760 12 G HN 0.515 nan 8.290 nan 0.000 0.557 13 E N 0.455 120.746 120.200 0.150 0.000 2.463 13 E HA 0.042 4.392 4.350 0.000 0.000 0.193 13 E C 2.375 179.104 176.600 0.216 0.000 1.041 13 E CA 0.346 56.848 56.400 0.171 0.000 0.879 13 E CB 0.337 30.158 29.700 0.202 0.000 0.997 13 E HN 0.548 nan 8.360 nan 0.000 0.478 14 S N 0.798 116.629 115.700 0.217 0.000 2.447 14 S HA -0.157 4.313 4.470 0.000 0.000 0.233 14 S C 1.354 176.142 174.600 0.315 0.000 1.006 14 S CA 0.768 59.134 58.200 0.277 0.000 0.957 14 S CB -0.048 63.267 63.200 0.192 0.000 0.773 14 S HN 0.110 nan 8.310 nan 0.000 0.507 15 D N 1.322 121.861 120.400 0.231 0.000 2.221 15 D HA 0.024 4.664 4.640 0.000 0.000 0.204 15 D C 0.363 176.856 176.300 0.322 0.000 0.982 15 D CA 0.736 54.876 54.000 0.234 0.000 0.857 15 D CB -0.139 40.753 40.800 0.152 0.000 0.934 15 D HN 0.330 nan 8.370 nan 0.000 0.475 16 V N 1.247 121.326 119.914 0.275 0.000 2.604 16 V HA 0.232 4.352 4.120 0.000 0.000 0.305 16 V C 0.374 176.377 176.094 -0.152 0.000 1.043 16 V CA -1.140 61.248 62.300 0.146 0.000 0.888 16 V CB 2.668 34.535 31.823 0.073 0.000 0.995 16 V HN -0.034 nan 8.190 nan 0.000 0.429 17 I N 7.087 127.356 120.570 -0.503 0.000 2.845 17 I HA 0.103 4.273 4.170 0.000 0.000 0.296 17 I C -1.740 173.931 176.117 -0.742 0.000 1.216 17 I CA -0.790 59.675 61.300 -1.391 0.000 1.438 17 I CB 1.262 38.635 38.000 -1.046 0.000 1.342 17 I HN 0.504 nan 8.210 nan 0.000 0.577 18 P HA 0.253 nan 4.420 nan 0.000 0.262 18 P C -1.180 175.969 177.300 -0.252 0.000 1.620 18 P CA -0.058 62.874 63.100 -0.281 0.000 1.089 18 P CB 0.138 31.746 31.700 -0.153 0.000 1.601 19 L N 2.298 123.409 121.223 -0.186 0.000 2.322 19 L HA 0.523 4.863 4.340 0.000 0.000 0.279 19 L C 0.906 177.732 176.870 -0.073 0.000 1.036 19 L CA -0.572 54.186 54.840 -0.136 0.000 0.807 19 L CB 1.525 43.508 42.059 -0.125 0.000 1.226 19 L HN 0.291 nan 8.230 nan 0.000 0.433 20 S N 1.540 117.204 115.700 -0.060 0.000 2.503 20 S HA 0.652 5.122 4.470 0.000 0.000 0.301 20 S C -0.297 174.279 174.600 -0.040 0.000 1.087 20 S CA -0.807 57.370 58.200 -0.038 0.000 1.042 20 S CB 1.877 65.064 63.200 -0.021 0.000 1.043 20 S HN 0.831 nan 8.310 nan 0.000 0.489 21 N N 2.328 121.009 118.700 -0.033 0.000 3.057 21 N HA -0.249 4.491 4.740 0.000 0.000 0.194 21 N C -0.240 175.249 175.510 -0.035 0.000 0.872 21 N CA 0.771 53.803 53.050 -0.031 0.000 0.916 21 N CB -1.094 37.376 38.487 -0.029 0.000 0.864 21 N HN 0.896 nan 8.380 nan 0.000 0.641 22 N N -0.093 118.589 118.700 -0.031 0.000 2.235 22 N HA 0.070 4.810 4.740 0.000 0.000 0.209 22 N C -0.696 174.792 175.510 -0.037 0.000 1.122 22 N CA 0.084 53.115 53.050 -0.032 0.000 0.845 22 N CB 0.248 38.720 38.487 -0.025 0.000 1.004 22 N HN 0.368 nan 8.380 nan 0.000 0.499 23 T N 2.741 117.271 114.554 -0.041 0.000 2.928 23 T HA 0.094 4.444 4.350 0.000 0.000 0.305 23 T C -2.429 172.236 174.700 -0.058 0.000 1.035 23 T CA -0.620 61.454 62.100 -0.044 0.000 1.145 23 T CB 1.061 69.903 68.868 -0.044 0.000 0.963 23 T HN 0.104 nan 8.240 nan 0.000 0.545 24 P HA 0.118 nan 4.420 nan 0.000 0.266 24 P C -0.384 176.856 177.300 -0.100 0.000 1.195 24 P CA -0.629 62.432 63.100 -0.064 0.000 0.768 24 P CB 0.350 32.026 31.700 -0.039 0.000 0.838 25 L N 4.196 125.324 121.223 -0.159 0.000 2.433 25 L HA 0.163 4.503 4.340 0.000 0.000 0.275 25 L C 0.103 176.844 176.870 -0.214 0.000 1.128 25 L CA 0.088 54.805 54.840 -0.206 0.000 0.875 25 L CB -0.668 41.188 42.059 -0.338 0.000 1.171 25 L HN 0.206 nan 8.230 nan 0.000 0.463 26 N N 4.239 122.862 118.700 -0.129 0.000 2.452 26 N HA 0.160 4.900 4.740 0.000 0.000 0.266 26 N C -1.002 174.441 175.510 -0.111 0.000 1.209 26 N CA -0.003 52.983 53.050 -0.105 0.000 0.929 26 N CB 1.062 39.523 38.487 -0.045 0.000 1.063 26 N HN 0.385 nan 8.380 nan 0.000 0.472 27 V N 1.483 121.279 119.914 -0.196 0.000 2.378 27 V HA 0.242 4.362 4.120 0.000 0.000 0.288 27 V C 0.269 176.351 176.094 -0.020 0.000 1.016 27 V CA -0.771 61.442 62.300 -0.146 0.000 0.840 27 V CB 1.519 33.028 31.823 -0.524 0.000 0.994 27 V HN 0.581 nan 8.190 nan 0.000 0.431 28 S N 6.188 121.922 115.700 0.057 0.000 2.499 28 S HA 0.772 5.242 4.470 0.000 0.000 0.279 28 S C -0.735 173.884 174.600 0.031 0.000 1.219 28 S CA -0.439 57.787 58.200 0.043 0.000 1.062 28 S CB 0.341 63.564 63.200 0.037 0.000 0.978 28 S HN 0.562 nan 8.310 nan 0.000 0.489 29 L N 4.241 125.455 121.223 -0.015 0.000 2.386 29 L HA 0.603 4.943 4.340 0.000 0.000 0.271 29 L C -0.427 176.298 176.870 -0.242 0.000 0.993 29 L CA -0.942 53.798 54.840 -0.166 0.000 0.819 29 L CB 2.132 44.078 42.059 -0.189 0.000 1.294 29 L HN 0.567 nan 8.230 nan 0.000 0.414 30 N N 1.459 119.932 118.700 -0.378 0.000 2.321 30 N HA 0.693 5.433 4.740 0.000 0.000 0.290 30 N C -1.693 173.534 175.510 -0.473 0.000 1.212 30 N CA -0.372 52.519 53.050 -0.265 0.000 0.767 30 N CB 1.972 40.424 38.487 -0.059 0.000 1.494 30 N HN 0.252 nan 8.380 nan 0.000 0.479 31 F N 0.460 120.479 119.950 0.115 0.000 2.563 31 F HA 0.522 5.049 4.527 -0.000 0.000 0.316 31 F C 0.129 175.995 175.800 0.110 0.000 1.076 31 F CA -0.770 57.311 58.000 0.136 0.000 0.921 31 F CB 1.914 40.986 39.000 0.121 0.000 1.209 31 F HN -0.018 nan 8.300 nan 0.000 0.462 32 K N 3.049 123.646 120.400 0.328 0.000 2.450 32 K HA 0.418 4.738 4.320 0.000 0.000 0.257 32 K C -1.415 175.238 176.600 0.088 0.000 0.953 32 K CA -0.828 55.554 56.287 0.158 0.000 0.844 32 K CB 2.577 35.164 32.500 0.144 0.000 1.103 32 K HN 0.510 nan 8.250 nan 0.000 0.429 33 L N 4.568 125.806 121.223 0.026 0.000 2.278 33 L HA 0.158 4.498 4.340 0.000 0.000 0.287 33 L C 0.916 177.824 176.870 0.064 0.000 1.072 33 L CA 0.256 55.085 54.840 -0.019 0.000 0.819 33 L CB 0.516 42.468 42.059 -0.179 0.000 1.176 33 L HN 0.562 nan 8.230 nan 0.000 0.435 34 M N 2.736 122.318 119.600 -0.030 0.000 2.466 34 M HA 0.248 4.728 4.480 0.000 0.000 0.265 34 M C 0.291 176.465 176.300 -0.210 0.000 1.122 34 M CA 0.513 55.721 55.300 -0.153 0.000 1.157 34 M CB -0.889 31.535 32.600 -0.294 0.000 1.352 34 M HN 0.698 nan 8.290 nan 0.000 0.464 35 N N -0.487 118.144 118.700 -0.114 0.000 3.171 35 N HA 0.334 5.074 4.740 0.000 0.000 0.239 35 N C -2.079 173.418 175.510 -0.023 0.000 1.275 35 N CA -0.345 52.539 53.050 -0.277 0.000 0.920 35 N CB 1.487 39.837 38.487 -0.228 0.000 1.554 35 N HN -0.014 nan 8.380 nan 0.000 0.504 36 I N 2.327 122.913 120.570 0.028 0.000 2.354 36 I HA 0.222 4.392 4.170 0.000 0.000 0.286 36 I C 1.435 177.579 176.117 0.044 0.000 1.007 36 I CA -0.616 60.641 61.300 -0.071 0.000 1.167 36 I CB 1.623 39.426 38.000 -0.328 0.000 1.320 36 I HN 0.476 nan 8.210 nan 0.000 0.458 37 V N 1.220 121.129 119.914 -0.009 0.000 3.650 37 V HA 0.372 4.492 4.120 0.000 0.000 0.271 37 V C 0.472 176.615 176.094 0.083 0.000 1.281 37 V CA 0.456 62.788 62.300 0.054 0.000 1.120 37 V CB -0.158 31.666 31.823 0.002 0.000 0.856 37 V HN 0.795 nan 8.190 nan 0.000 0.443 38 E N 0.058 120.270 120.200 0.021 0.000 2.354 38 E HA 0.696 5.046 4.350 0.000 0.000 0.283 38 E C -1.537 175.027 176.600 -0.060 0.000 0.938 38 E CA -0.105 56.320 56.400 0.042 0.000 0.777 38 E CB 2.221 31.916 29.700 -0.009 0.000 1.222 38 E HN 0.402 nan 8.360 nan 0.000 0.423 39 A N 3.853 126.711 122.820 0.064 0.000 2.605 39 A HA 0.283 4.603 4.320 0.000 0.000 0.293 39 A C -1.251 176.397 177.584 0.107 0.000 1.216 39 A CA -0.692 51.372 52.037 0.045 0.000 0.742 39 A CB 0.969 20.023 19.000 0.089 0.000 1.170 39 A HN 0.480 nan 8.150 nan 0.000 0.443 40 D N 3.220 123.644 120.400 0.040 0.000 2.380 40 D HA 0.200 4.840 4.640 0.000 0.000 0.230 40 D C 1.456 177.774 176.300 0.030 0.000 1.154 40 D CA 0.587 54.610 54.000 0.038 0.000 0.859 40 D CB 1.251 42.056 40.800 0.009 0.000 1.045 40 D HN 0.512 nan 8.370 nan 0.000 0.495 41 T N 0.875 115.454 114.554 0.042 0.000 3.055 41 T HA -0.048 4.302 4.350 0.000 0.000 0.265 41 T C 1.212 175.921 174.700 0.015 0.000 1.111 41 T CA 0.444 62.560 62.100 0.027 0.000 1.118 41 T CB 0.207 69.093 68.868 0.030 0.000 0.909 41 T HN 0.214 nan 8.240 nan 0.000 0.501 42 E N 1.890 122.099 120.200 0.016 0.000 2.107 42 E HA 0.037 4.387 4.350 0.000 0.000 0.191 42 E C 1.886 178.490 176.600 0.006 0.000 0.982 42 E CA 0.954 57.360 56.400 0.010 0.000 0.809 42 E CB -0.038 29.668 29.700 0.010 0.000 0.756 42 E HN 0.618 nan 8.360 nan 0.000 0.459 43 K N 0.202 120.605 120.400 0.004 0.000 2.354 43 K HA 0.016 4.336 4.320 0.000 0.000 0.194 43 K C -0.437 176.161 176.600 -0.004 0.000 1.038 43 K CA 0.001 56.287 56.287 -0.001 0.000 1.052 43 K CB 0.663 33.159 32.500 -0.007 0.000 0.861 43 K HN -0.154 nan 8.250 nan 0.000 0.535 44 D N 2.326 122.724 120.400 -0.003 0.000 2.705 44 D HA -0.164 4.476 4.640 0.000 0.000 0.240 44 D C -0.861 175.425 176.300 -0.022 0.000 1.137 44 D CA 1.177 55.174 54.000 -0.004 0.000 0.677 44 D CB -0.901 39.902 40.800 0.004 0.000 1.049 44 D HN 0.322 nan 8.370 nan 0.000 0.427 45 Q N -0.910 118.860 119.800 -0.050 0.000 2.372 45 Q HA 0.708 5.048 4.340 0.000 0.000 0.273 45 Q C -0.679 175.202 176.000 -0.197 0.000 1.078 45 Q CA -0.894 54.837 55.803 -0.119 0.000 0.806 45 Q CB 2.956 31.640 28.738 -0.091 0.000 1.332 45 Q HN 0.005 nan 8.270 nan 0.000 0.435 46 V N 1.731 121.388 119.914 -0.428 0.000 2.656 46 V HA 0.416 4.536 4.120 0.000 0.000 0.307 46 V C -0.721 174.980 176.094 -0.656 0.000 1.051 46 V CA -0.754 61.217 62.300 -0.549 0.000 0.893 46 V CB 2.078 33.490 31.823 -0.685 0.000 0.999 46 V HN 0.722 nan 8.190 nan 0.000 0.426 47 E N 2.568 122.537 120.200 -0.386 0.000 2.199 47 E HA 0.731 5.081 4.350 0.000 0.000 0.269 47 E C -1.217 175.267 176.600 -0.194 0.000 0.899 47 E CA -0.620 55.623 56.400 -0.263 0.000 0.772 47 E CB 2.738 32.350 29.700 -0.147 0.000 1.155 47 E HN 0.608 nan 8.360 nan 0.000 0.408 48 V N -0.875 118.974 119.914 -0.108 0.000 3.078 48 V HA 0.600 4.720 4.120 0.000 0.000 0.311 48 V C -0.629 175.445 176.094 -0.034 0.000 1.138 48 V CA -0.930 61.330 62.300 -0.067 0.000 1.007 48 V CB 1.836 33.644 31.823 -0.025 0.000 1.045 48 V HN 0.364 nan 8.190 nan 0.000 0.432 49 V N 3.797 123.699 119.914 -0.021 0.000 2.394 49 V HA 0.663 4.783 4.120 0.000 0.000 0.282 49 V C -0.363 175.765 176.094 0.057 0.000 1.031 49 V CA -0.266 62.051 62.300 0.028 0.000 0.881 49 V CB 1.142 32.980 31.823 0.026 0.000 0.982 49 V HN 0.847 nan 8.190 nan 0.000 0.451 50 L N 5.236 126.551 121.223 0.154 0.000 2.436 50 L HA 0.678 5.018 4.340 0.000 0.000 0.268 50 L C -1.584 175.561 176.870 0.459 0.000 0.974 50 L CA -0.141 54.840 54.840 0.234 0.000 0.826 50 L CB 1.985 44.173 42.059 0.215 0.000 1.291 50 L HN 0.576 nan 8.230 nan 0.000 0.406 51 W N 3.376 124.775 121.300 0.165 0.000 2.338 51 W HA 0.570 5.230 4.660 0.000 0.000 0.307 51 W C -0.140 176.489 176.519 0.183 0.000 1.167 51 W CA -0.827 56.597 57.345 0.132 0.000 1.208 51 W CB 1.487 31.011 29.460 0.107 0.000 1.228 51 W HN 0.382 nan 8.180 nan 0.000 0.499 52 T N 4.232 118.961 114.554 0.293 0.000 2.756 52 T HA 0.289 4.639 4.350 0.000 0.000 0.290 52 T C -0.215 174.444 174.700 -0.067 0.000 0.985 52 T CA -0.589 61.562 62.100 0.084 0.000 0.955 52 T CB 0.461 69.407 68.868 0.129 0.000 0.930 52 T HN 0.179 nan 8.240 nan 0.000 0.451 53 Q N 2.261 121.978 119.800 -0.139 0.000 2.421 53 Q HA 0.612 4.952 4.340 0.000 0.000 0.242 53 Q C -0.399 175.560 176.000 -0.068 0.000 1.024 53 Q CA -0.539 55.225 55.803 -0.065 0.000 0.891 53 Q CB 1.175 29.914 28.738 0.001 0.000 1.222 53 Q HN 0.737 nan 8.270 nan 0.000 0.483 54 A N 2.199 125.040 122.820 0.034 0.000 2.337 54 A HA 0.824 5.144 4.320 0.000 0.000 0.329 54 A C -0.441 177.309 177.584 0.276 0.000 1.146 54 A CA -0.549 51.598 52.037 0.183 0.000 0.800 54 A CB 1.192 20.378 19.000 0.310 0.000 1.220 54 A HN 0.666 nan 8.150 nan 0.000 0.472 55 S N 0.177 116.057 115.700 0.300 0.000 2.537 55 S HA 0.842 5.312 4.470 0.000 0.000 0.270 55 S C -1.000 173.804 174.600 0.341 0.000 1.142 55 S CA -0.577 57.734 58.200 0.184 0.000 0.870 55 S CB 0.751 63.954 63.200 0.005 0.000 1.112 55 S HN 1.901 nan 8.310 nan 0.000 0.466 56 W N 0.505 121.798 121.300 -0.012 0.000 3.059 56 W HA 0.794 5.454 4.660 -0.000 0.000 0.329 56 W C -1.844 174.636 176.519 -0.064 0.000 1.246 56 W CA -0.909 56.407 57.345 -0.048 0.000 1.190 56 W CB 0.947 30.390 29.460 -0.029 0.000 1.423 56 W HN 0.887 nan 8.180 nan 0.000 0.571 57 K N 1.455 121.850 120.400 -0.008 0.000 2.378 57 K HA 0.696 5.016 4.320 0.000 0.000 0.252 57 K C -1.974 174.522 176.600 -0.173 0.000 0.931 57 K CA -0.842 55.354 56.287 -0.152 0.000 0.794 57 K CB 2.191 34.629 32.500 -0.103 0.000 1.181 57 K HN 0.555 nan 8.250 nan 0.000 0.425 58 V N 6.494 126.187 119.914 -0.368 0.000 2.340 58 V HA 0.229 4.349 4.120 0.000 0.000 0.277 58 V C -1.984 173.854 176.094 -0.427 0.000 1.017 58 V CA -1.679 60.298 62.300 -0.539 0.000 0.820 58 V CB 1.171 32.222 31.823 -1.285 0.000 1.028 58 V HN 0.795 nan 8.190 nan 0.000 0.436 59 P HA -0.237 nan 4.420 nan 0.000 0.216 59 P C 1.557 178.855 177.300 -0.003 0.000 1.157 59 P CA 1.738 64.794 63.100 -0.072 0.000 0.880 59 P CB -0.033 31.658 31.700 -0.015 0.000 0.791 60 Y N -3.203 117.084 120.300 -0.022 0.000 2.569 60 Y HA -0.152 4.398 4.550 0.000 0.000 0.293 60 Y C 1.659 177.669 175.900 0.184 0.000 1.144 60 Y CA 0.743 58.882 58.100 0.064 0.000 1.321 60 Y CB -1.533 36.966 38.460 0.066 0.000 0.982 60 Y HN -0.023 nan 8.280 nan 0.000 0.558 61 Y N 1.476 121.511 120.300 -0.441 0.000 2.509 61 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 61 Y C 2.802 178.598 175.900 -0.173 0.000 1.133 61 Y CA 0.352 58.236 58.100 -0.361 0.000 1.283 61 Y CB -1.084 37.164 38.460 -0.352 0.000 1.001 61 Y HN 0.474 nan 8.280 nan 0.000 0.555 62 S N -1.577 114.147 115.700 0.040 0.000 2.440 62 S HA -0.159 4.311 4.470 0.000 0.000 0.238 62 S C 1.964 176.566 174.600 0.004 0.000 1.010 62 S CA 1.368 59.572 58.200 0.007 0.000 0.972 62 S CB -0.634 62.566 63.200 0.001 0.000 0.774 62 S HN 0.275 nan 8.310 nan 0.000 0.501 63 S N 1.207 116.925 115.700 0.031 0.000 2.555 63 S HA 0.211 4.681 4.470 0.000 0.000 0.230 63 S C 1.390 175.974 174.600 -0.027 0.000 0.978 63 S CA 0.361 58.572 58.200 0.017 0.000 0.934 63 S CB -0.378 62.856 63.200 0.057 0.000 0.766 63 S HN 0.426 nan 8.310 nan 0.000 0.533 64 L N 0.986 122.172 121.223 -0.062 0.000 2.093 64 L HA 0.111 4.451 4.340 0.000 0.000 0.208 64 L C 1.535 178.315 176.870 -0.149 0.000 1.085 64 L CA 1.795 56.554 54.840 -0.135 0.000 0.755 64 L CB -0.138 41.807 42.059 -0.190 0.000 0.904 64 L HN 0.310 nan 8.230 nan 0.000 0.435 65 L N -2.824 118.334 121.223 -0.108 0.000 2.701 65 L HA 0.126 4.466 4.340 0.000 0.000 0.238 65 L C 2.188 179.018 176.870 -0.066 0.000 1.106 65 L CA 0.071 54.851 54.840 -0.099 0.000 0.898 65 L CB -0.077 41.928 42.059 -0.091 0.000 1.188 65 L HN -0.005 nan 8.230 nan 0.000 0.508 66 S N 0.155 115.826 115.700 -0.049 0.000 2.429 66 S HA -0.295 4.175 4.470 0.000 0.000 0.251 66 S C 1.834 176.417 174.600 -0.028 0.000 1.104 66 S CA 2.336 60.518 58.200 -0.030 0.000 1.130 66 S CB -0.180 63.009 63.200 -0.018 0.000 1.000 66 S HN 0.354 nan 8.310 nan 0.000 0.449 67 S N -0.106 115.574 115.700 -0.033 0.000 2.575 67 S HA 0.382 4.852 4.470 0.000 0.000 0.237 67 S C 0.055 174.636 174.600 -0.030 0.000 0.975 67 S CA -0.352 57.833 58.200 -0.025 0.000 0.960 67 S CB 0.154 63.344 63.200 -0.017 0.000 0.822 67 S HN 0.411 nan 8.310 nan 0.000 0.472 68 S N 0.191 115.865 115.700 -0.043 0.000 2.621 68 S HA 0.462 4.932 4.470 0.000 0.000 0.302 68 S C 1.382 175.961 174.600 -0.036 0.000 1.093 68 S CA -0.068 58.105 58.200 -0.046 0.000 1.017 68 S CB 1.585 64.739 63.200 -0.077 0.000 1.077 68 S HN 0.373 nan 8.310 nan 0.000 0.517 69 S N 3.649 119.332 115.700 -0.027 0.000 2.368 69 S HA 0.060 4.530 4.470 0.000 0.000 0.224 69 S C 0.794 175.378 174.600 -0.028 0.000 1.029 69 S CA 0.320 58.507 58.200 -0.022 0.000 0.988 69 S CB -1.091 62.102 63.200 -0.013 0.000 0.838 69 S HN 0.689 nan 8.310 nan 0.000 0.462 70 L N 3.031 124.233 121.223 -0.035 0.000 2.615 70 L HA -0.007 4.333 4.340 0.000 0.000 0.284 70 L C 0.789 177.631 176.870 -0.045 0.000 1.237 70 L CA -0.229 54.586 54.840 -0.042 0.000 0.905 70 L CB 0.087 42.111 42.059 -0.057 0.000 1.149 70 L HN 0.247 nan 8.230 nan 0.000 0.499 71 D N 1.811 122.187 120.400 -0.040 0.000 2.323 71 D HA -0.034 4.606 4.640 0.000 0.000 0.209 71 D C 0.590 176.859 176.300 -0.051 0.000 0.973 71 D CA 0.672 54.648 54.000 -0.040 0.000 0.874 71 D CB 0.288 41.069 40.800 -0.032 0.000 0.930 71 D HN 0.727 nan 8.370 nan 0.000 0.521 72 Q N -1.148 118.618 119.800 -0.057 0.000 2.575 72 Q HA 0.571 4.911 4.340 0.000 0.000 0.290 72 Q C -1.767 174.188 176.000 -0.075 0.000 0.963 72 Q CA -0.975 54.787 55.803 -0.068 0.000 0.783 72 Q CB 2.491 31.192 28.738 -0.061 0.000 1.467 72 Q HN -0.109 nan 8.270 nan 0.000 0.402 73 V N 0.728 120.588 119.914 -0.090 0.000 2.686 73 V HA 0.619 4.739 4.120 0.000 0.000 0.306 73 V C -1.302 174.740 176.094 -0.087 0.000 1.065 73 V CA -0.234 62.009 62.300 -0.095 0.000 0.894 73 V CB 2.233 33.975 31.823 -0.134 0.000 1.004 73 V HN 0.886 nan 8.190 nan 0.000 0.424 74 S N 7.051 122.713 115.700 -0.064 0.000 2.499 74 S HA 0.798 5.268 4.470 0.000 0.000 0.279 74 S C -0.893 173.681 174.600 -0.044 0.000 1.219 74 S CA -0.378 57.792 58.200 -0.049 0.000 1.062 74 S CB 0.355 63.536 63.200 -0.032 0.000 0.978 74 S HN 0.636 nan 8.310 nan 0.000 0.489 75 L N 4.886 126.082 121.223 -0.045 0.000 2.371 75 L HA 0.558 4.898 4.340 0.000 0.000 0.262 75 L C -2.511 174.346 176.870 -0.022 0.000 1.006 75 L CA -2.708 52.110 54.840 -0.035 0.000 0.818 75 L CB 2.437 44.455 42.059 -0.068 0.000 1.354 75 L HN 0.451 nan 8.230 nan 0.000 0.415 76 P HA 0.013 nan 4.420 nan 0.000 0.268 76 P C 0.829 178.111 177.300 -0.030 0.000 1.205 76 P CA -0.146 62.951 63.100 -0.005 0.000 0.771 76 P CB 0.880 32.586 31.700 0.009 0.000 0.858 77 V N 2.795 122.677 119.914 -0.053 0.000 2.546 77 V HA -0.250 3.870 4.120 0.000 0.000 0.254 77 V C 2.043 178.090 176.094 -0.079 0.000 1.076 77 V CA 2.763 64.990 62.300 -0.122 0.000 1.087 77 V CB -1.136 30.578 31.823 -0.182 0.000 0.674 77 V HN 0.726 nan 8.190 nan 0.000 0.470 78 S N -1.155 114.523 115.700 -0.036 0.000 2.555 78 S HA -0.071 4.399 4.470 0.000 0.000 0.230 78 S C 1.646 176.251 174.600 0.009 0.000 0.978 78 S CA 0.486 58.679 58.200 -0.012 0.000 0.934 78 S CB -0.195 63.006 63.200 0.002 0.000 0.766 78 S HN 0.476 nan 8.310 nan 0.000 0.533 79 K N 0.964 121.366 120.400 0.004 0.000 2.379 79 K HA 0.341 4.661 4.320 0.000 0.000 0.194 79 K C 0.742 177.355 176.600 0.022 0.000 1.031 79 K CA 0.350 56.645 56.287 0.013 0.000 1.037 79 K CB -0.059 32.438 32.500 -0.005 0.000 0.824 79 K HN 0.801 nan 8.250 nan 0.000 0.516 80 M N -3.598 116.031 119.600 0.048 0.000 2.721 80 M HA 0.348 4.828 4.480 0.000 0.000 0.271 80 M C -1.381 175.047 176.300 0.215 0.000 1.259 80 M CA -1.131 54.256 55.300 0.145 0.000 0.835 80 M CB 1.445 34.127 32.600 0.136 0.000 1.689 80 M HN -0.096 nan 8.290 nan 0.000 0.470 81 W N 3.050 124.448 121.300 0.163 0.000 2.264 81 W HA 0.478 5.138 4.660 -0.000 0.000 0.331 81 W C -0.717 175.850 176.519 0.079 0.000 1.364 81 W CA 1.489 58.899 57.345 0.109 0.000 1.253 81 W CB 0.583 30.106 29.460 0.104 0.000 1.215 81 W HN 0.868 nan 8.180 nan 0.000 0.561 82 T N 4.145 118.078 114.554 -1.035 0.000 2.903 82 T HA 0.558 4.908 4.350 0.000 0.000 0.299 82 T C -2.750 170.874 174.700 -1.793 0.000 1.093 82 T CA -2.338 59.033 62.100 -1.215 0.000 1.002 82 T CB 1.653 70.133 68.868 -0.647 0.000 1.127 82 T HN 0.181 nan 8.240 nan 0.000 0.488 83 P HA 0.202 nan 4.420 nan 0.000 0.268 83 P C -0.213 176.905 177.300 -0.303 0.000 1.205 83 P CA -0.168 62.484 63.100 -0.747 0.000 0.771 83 P CB 0.304 31.919 31.700 -0.142 0.000 0.858 84 D N 3.569 123.919 120.400 -0.082 0.000 2.845 84 D HA 0.043 4.683 4.640 0.000 0.000 0.235 84 D C -0.189 176.116 176.300 0.008 0.000 1.158 84 D CA -0.092 53.905 54.000 -0.005 0.000 0.990 84 D CB -0.660 40.206 40.800 0.110 0.000 1.094 84 D HN 0.256 nan 8.370 nan 0.000 0.486 85 L N 0.793 122.015 121.223 -0.003 0.000 2.462 85 L HA 0.131 4.471 4.340 0.000 0.000 0.272 85 L C 0.471 177.286 176.870 -0.092 0.000 1.166 85 L CA 0.184 55.013 54.840 -0.018 0.000 0.880 85 L CB 0.510 42.564 42.059 -0.007 0.000 1.142 85 L HN 0.098 nan 8.230 nan 0.000 0.473 86 S N 2.413 118.073 115.700 -0.067 0.000 2.568 86 S HA 0.579 5.049 4.470 0.000 0.000 0.293 86 S C -0.643 173.852 174.600 -0.176 0.000 1.089 86 S CA -0.615 57.496 58.200 -0.148 0.000 0.945 86 S CB 1.454 64.527 63.200 -0.211 0.000 1.077 86 S HN 0.217 nan 8.310 nan 0.000 0.485 87 F N 2.188 122.176 119.950 0.062 0.000 2.434 87 F HA 0.263 4.790 4.527 -0.000 0.000 0.358 87 F C 0.866 176.724 175.800 0.097 0.000 1.136 87 F CA -0.378 57.683 58.000 0.101 0.000 1.157 87 F CB -0.024 39.008 39.000 0.055 0.000 1.167 87 F HN 0.658 nan 8.300 nan 0.000 0.539 88 Y N 1.827 122.240 120.300 0.188 0.000 2.497 88 Y HA -0.160 4.390 4.550 0.000 0.000 0.292 88 Y C 1.764 177.772 175.900 0.179 0.000 1.137 88 Y CA 1.032 59.269 58.100 0.229 0.000 1.285 88 Y CB -0.179 38.420 38.460 0.232 0.000 0.991 88 Y HN 0.521 nan 8.280 nan 0.000 0.556 89 N N -0.644 118.218 118.700 0.270 0.000 2.282 89 N HA 0.220 4.960 4.740 0.000 0.000 0.240 89 N C -0.074 175.540 175.510 0.173 0.000 1.182 89 N CA 0.224 53.383 53.050 0.183 0.000 0.874 89 N CB -0.248 38.315 38.487 0.127 0.000 1.126 89 N HN 0.003 nan 8.380 nan 0.000 0.516 90 A N 1.290 124.214 122.820 0.174 0.000 2.498 90 A HA 0.339 4.659 4.320 0.000 0.000 0.239 90 A C 1.237 178.873 177.584 0.086 0.000 1.068 90 A CA -0.416 51.704 52.037 0.138 0.000 0.766 90 A CB -0.116 18.953 19.000 0.115 0.000 1.003 90 A HN 0.530 nan 8.150 nan 0.000 0.497 91 I N -1.093 119.523 120.570 0.078 0.000 3.976 91 I HA 0.621 4.791 4.170 0.000 0.000 0.337 91 I C 0.434 176.554 176.117 0.006 0.000 1.359 91 I CA 0.345 61.668 61.300 0.038 0.000 1.098 91 I CB 0.058 38.083 38.000 0.043 0.000 1.027 91 I HN 0.556 nan 8.210 nan 0.000 0.394 92 A N 1.197 124.017 122.820 -0.000 0.000 2.606 92 A HA 0.837 5.157 4.320 0.000 0.000 0.293 92 A C -0.565 177.008 177.584 -0.017 0.000 1.082 92 A CA -0.318 51.710 52.037 -0.016 0.000 0.685 92 A CB 0.959 19.945 19.000 -0.023 0.000 1.284 92 A HN 0.318 nan 8.150 nan 0.000 0.408 93 A N 1.741 124.548 122.820 -0.021 0.000 2.488 93 A HA 0.595 4.915 4.320 0.000 0.000 0.249 93 A C -2.283 175.301 177.584 0.001 0.000 1.083 93 A CA -0.817 51.211 52.037 -0.015 0.000 0.768 93 A CB -0.864 18.123 19.000 -0.022 0.000 1.017 93 A HN 0.515 nan 8.150 nan 0.000 0.496 94 P HA 0.141 nan 4.420 nan 0.000 0.268 94 P C -0.356 176.966 177.300 0.037 0.000 1.204 94 P CA -0.001 63.117 63.100 0.030 0.000 0.768 94 P CB 0.526 32.316 31.700 0.151 0.000 0.842 95 E N 2.469 122.680 120.200 0.019 0.000 2.146 95 E HA 0.243 4.593 4.350 0.000 0.000 0.282 95 E C -0.873 175.751 176.600 0.040 0.000 0.989 95 E CA -0.931 55.483 56.400 0.024 0.000 0.799 95 E CB 0.557 30.262 29.700 0.009 0.000 1.088 95 E HN 0.257 nan 8.360 nan 0.000 0.397 96 L N 5.589 126.838 121.223 0.044 0.000 2.367 96 L HA 0.131 4.471 4.340 0.000 0.000 0.275 96 L C -0.006 176.881 176.870 0.028 0.000 1.129 96 L CA 0.519 55.385 54.840 0.044 0.000 0.839 96 L CB 0.678 42.765 42.059 0.048 0.000 1.133 96 L HN 0.749 nan 8.230 nan 0.000 0.453 97 L N 3.609 124.846 121.223 0.023 0.000 2.693 97 L HA 0.292 4.632 4.340 0.000 0.000 0.235 97 L C 0.487 177.351 176.870 -0.010 0.000 1.127 97 L CA -0.013 54.838 54.840 0.018 0.000 0.914 97 L CB -0.247 41.840 42.059 0.046 0.000 1.193 97 L HN 0.746 nan 8.230 nan 0.000 0.502 98 S N -0.509 115.169 115.700 -0.037 0.000 2.671 98 S HA 0.778 5.248 4.470 0.000 0.000 0.299 98 S C -0.141 174.434 174.600 -0.041 0.000 1.116 98 S CA -0.707 57.447 58.200 -0.077 0.000 0.912 98 S CB 2.123 65.215 63.200 -0.179 0.000 1.130 98 S HN 0.029 nan 8.310 nan 0.000 0.501 99 A N 0.614 123.409 122.820 -0.043 0.000 2.511 99 A HA 0.310 4.630 4.320 0.000 0.000 0.242 99 A C 0.017 177.618 177.584 0.029 0.000 1.069 99 A CA -0.128 51.904 52.037 -0.008 0.000 0.763 99 A CB -0.482 18.509 19.000 -0.015 0.000 1.001 99 A HN 0.780 nan 8.150 nan 0.000 0.498 100 D N 1.771 122.204 120.400 0.055 0.000 2.619 100 D HA 0.266 4.906 4.640 0.000 0.000 0.224 100 D C 0.144 176.501 176.300 0.094 0.000 1.133 100 D CA 0.445 54.513 54.000 0.114 0.000 1.017 100 D CB -0.421 40.432 40.800 0.089 0.000 1.077 100 D HN 0.479 nan 8.370 nan 0.000 0.503 101 R N 0.144 120.717 120.500 0.121 0.000 2.771 101 R HA 0.596 4.936 4.340 0.000 0.000 0.274 101 R C -0.690 175.678 176.300 0.113 0.000 0.987 101 R CA -1.124 55.016 56.100 0.066 0.000 0.908 101 R CB 2.070 32.388 30.300 0.030 0.000 1.213 101 R HN 0.070 nan 8.270 nan 0.000 0.468 102 V N -1.428 118.504 119.914 0.030 0.000 3.019 102 V HA 0.750 4.870 4.120 0.000 0.000 0.317 102 V C -0.579 175.496 176.094 -0.031 0.000 1.094 102 V CA -0.722 61.594 62.300 0.026 0.000 1.000 102 V CB 2.164 33.957 31.823 -0.051 0.000 1.060 102 V HN 0.401 nan 8.190 nan 0.000 0.443 103 V N 2.389 122.266 119.914 -0.061 0.000 2.487 103 V HA 0.526 4.646 4.120 0.000 0.000 0.298 103 V C -0.269 175.748 176.094 -0.130 0.000 1.028 103 V CA -0.425 61.824 62.300 -0.085 0.000 0.860 103 V CB 1.698 33.480 31.823 -0.068 0.000 0.991 103 V HN 0.807 nan 8.190 nan 0.000 0.427 104 V N 4.170 124.010 119.914 -0.124 0.000 2.435 104 V HA 0.471 4.591 4.120 0.000 0.000 0.290 104 V C 0.449 176.479 176.094 -0.107 0.000 1.030 104 V CA -0.182 62.042 62.300 -0.126 0.000 0.881 104 V CB 1.819 33.569 31.823 -0.123 0.000 0.983 104 V HN 0.906 nan 8.190 nan 0.000 0.445 105 S N 3.166 118.804 115.700 -0.104 0.000 2.681 105 S HA 0.302 4.772 4.470 0.000 0.000 0.270 105 S C 1.246 175.804 174.600 -0.071 0.000 1.209 105 S CA -0.765 57.385 58.200 -0.084 0.000 0.988 105 S CB 0.974 64.124 63.200 -0.083 0.000 1.006 105 S HN 0.713 nan 8.310 nan 0.000 0.558 106 K N 1.013 121.377 120.400 -0.060 0.000 2.152 106 K HA -0.147 4.173 4.320 0.000 0.000 0.206 106 K C 1.006 177.580 176.600 -0.044 0.000 1.048 106 K CA 1.602 57.858 56.287 -0.051 0.000 0.933 106 K CB -0.281 32.194 32.500 -0.042 0.000 0.721 106 K HN 0.649 nan 8.250 nan 0.000 0.447 107 D N -1.219 119.152 120.400 -0.049 0.000 2.339 107 D HA 0.016 4.656 4.640 0.000 0.000 0.217 107 D C 1.005 177.270 176.300 -0.058 0.000 1.050 107 D CA 0.755 54.727 54.000 -0.047 0.000 0.856 107 D CB 0.251 41.023 40.800 -0.047 0.000 0.922 107 D HN 0.259 nan 8.370 nan 0.000 0.518 108 G N 0.198 108.962 108.800 -0.059 0.000 2.176 108 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 108 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 108 G C 0.330 175.143 174.900 -0.146 0.000 0.979 108 G CA 0.304 45.364 45.100 -0.067 0.000 0.641 108 G HN 0.689 nan 8.290 nan 0.000 0.530 109 S N -0.775 114.834 115.700 -0.152 0.000 2.592 109 S HA 0.692 5.162 4.470 0.000 0.000 0.271 109 S C 0.080 174.497 174.600 -0.305 0.000 1.326 109 S CA -0.262 57.803 58.200 -0.226 0.000 1.024 109 S CB 2.751 65.850 63.200 -0.169 0.000 0.921 109 S HN 1.021 nan 8.310 nan 0.000 0.527 110 V N 2.674 122.256 119.914 -0.553 0.000 2.540 110 V HA 0.497 4.617 4.120 0.000 0.000 0.302 110 V C -0.305 175.374 176.094 -0.691 0.000 1.035 110 V CA -0.725 61.142 62.300 -0.722 0.000 0.873 110 V CB 1.392 32.485 31.823 -1.218 0.000 0.992 110 V HN 0.859 nan 8.190 nan 0.000 0.428 111 I N 4.476 124.819 120.570 -0.379 0.000 2.474 111 I HA 0.487 4.657 4.170 0.000 0.000 0.294 111 I C -1.493 174.623 176.117 -0.001 0.000 1.005 111 I CA -0.784 60.411 61.300 -0.174 0.000 1.113 111 I CB 2.009 39.952 38.000 -0.094 0.000 1.289 111 I HN 0.604 nan 8.210 nan 0.000 0.436 112 Y N 6.214 126.493 120.300 -0.035 0.000 2.331 112 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 112 Y C -1.279 174.648 175.900 0.045 0.000 1.020 112 Y CA -1.210 56.928 58.100 0.064 0.000 1.136 112 Y CB 1.685 40.315 38.460 0.284 0.000 1.157 112 Y HN 0.201 nan 8.280 nan 0.000 0.444 113 V N 8.805 128.586 119.914 -0.221 0.000 2.315 113 V HA 0.329 4.449 4.120 0.000 0.000 0.265 113 V C -2.354 173.468 176.094 -0.454 0.000 1.019 113 V CA -1.484 60.623 62.300 -0.323 0.000 0.824 113 V CB 0.827 32.508 31.823 -0.236 0.000 1.072 113 V HN 0.632 nan 8.190 nan 0.000 0.448 114 P HA 0.164 nan 4.420 nan 0.000 0.276 114 P C -0.124 177.070 177.300 -0.176 0.000 1.243 114 P CA 0.380 63.260 63.100 -0.367 0.000 0.768 114 P CB 1.429 32.913 31.700 -0.360 0.000 0.856 115 S N 2.976 118.567 115.700 -0.182 0.000 2.499 115 S HA 0.301 4.771 4.470 0.000 0.000 0.279 115 S C -0.517 174.139 174.600 0.093 0.000 1.219 115 S CA -0.312 57.888 58.200 -0.000 0.000 1.062 115 S CB 0.068 63.229 63.200 -0.065 0.000 0.978 115 S HN 0.393 nan 8.310 nan 0.000 0.489 116 Q N 2.173 122.076 119.800 0.172 0.000 2.379 116 Q HA 0.402 4.742 4.340 0.000 0.000 0.278 116 Q C -1.106 174.937 176.000 0.072 0.000 1.068 116 Q CA -0.748 55.125 55.803 0.117 0.000 0.816 116 Q CB 2.326 31.161 28.738 0.163 0.000 1.387 116 Q HN 0.671 nan 8.270 nan 0.000 0.413 117 R N 1.431 121.946 120.500 0.025 0.000 2.265 117 R HA 0.586 4.926 4.340 0.000 0.000 0.319 117 R C -1.434 174.822 176.300 -0.074 0.000 1.006 117 R CA -0.252 55.838 56.100 -0.016 0.000 0.880 117 R CB 0.794 31.088 30.300 -0.011 0.000 1.077 117 R HN 0.397 nan 8.270 nan 0.000 0.454 118 V N 4.980 124.823 119.914 -0.119 0.000 2.638 118 V HA 0.489 4.609 4.120 0.000 0.000 0.306 118 V C -0.387 175.661 176.094 -0.076 0.000 1.052 118 V CA -0.899 61.281 62.300 -0.200 0.000 0.885 118 V CB 1.777 33.285 31.823 -0.524 0.000 0.999 118 V HN 0.745 nan 8.190 nan 0.000 0.424 119 R N 3.787 124.254 120.500 -0.054 0.000 2.637 119 R HA 0.830 5.170 4.340 0.000 0.000 0.291 119 R C -1.591 174.731 176.300 0.037 0.000 0.963 119 R CA -0.359 55.675 56.100 -0.110 0.000 0.901 119 R CB 1.754 31.995 30.300 -0.097 0.000 1.160 119 R HN 0.721 nan 8.270 nan 0.000 0.457 120 F N -1.164 118.761 119.950 -0.042 0.000 2.741 120 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 120 F C -0.812 174.986 175.800 -0.003 0.000 1.153 120 F CA -1.144 56.846 58.000 -0.016 0.000 0.931 120 F CB 1.175 40.173 39.000 -0.004 0.000 1.335 120 F HN 0.422 nan 8.300 nan 0.000 0.460 121 T N -0.917 113.765 114.554 0.214 0.000 2.909 121 T HA 0.617 4.967 4.350 0.000 0.000 0.286 121 T C -0.910 173.909 174.700 0.198 0.000 1.002 121 T CA -0.635 61.530 62.100 0.108 0.000 1.074 121 T CB 1.339 70.253 68.868 0.076 0.000 0.984 121 T HN 1.173 nan 8.240 nan 0.000 0.495 122 c N 3.016 121.673 118.600 0.096 0.000 2.931 122 c HA 0.399 4.969 4.570 0.000 0.000 0.370 122 c C -0.816 173.297 174.090 0.040 0.000 1.071 122 c CA -0.779 55.612 56.329 0.104 0.000 1.266 122 c CB 0.872 43.466 42.510 0.140 0.000 1.691 122 c HN 1.074 nan 8.230 nan 0.000 0.511 123 D N 3.922 124.335 120.400 0.022 0.000 2.368 123 D HA 0.119 4.759 4.640 0.000 0.000 0.268 123 D C 0.671 176.956 176.300 -0.025 0.000 1.298 123 D CA 0.412 54.411 54.000 -0.003 0.000 0.938 123 D CB 0.535 41.329 40.800 -0.010 0.000 1.101 123 D HN 0.660 nan 8.370 nan 0.000 0.509 124 L N 5.327 126.534 121.223 -0.026 0.000 2.685 124 L HA 0.170 4.510 4.340 0.000 0.000 0.233 124 L C 2.176 179.009 176.870 -0.061 0.000 1.173 124 L CA -0.317 54.489 54.840 -0.055 0.000 0.961 124 L CB 0.009 42.056 42.059 -0.021 0.000 1.217 124 L HN 0.500 nan 8.230 nan 0.000 0.478 125 I N 0.555 121.096 120.570 -0.048 0.000 2.194 125 I HA -0.341 3.829 4.170 0.000 0.000 0.246 125 I C 1.155 177.241 176.117 -0.052 0.000 1.093 125 I CA 1.905 63.181 61.300 -0.039 0.000 1.355 125 I CB 0.245 38.227 38.000 -0.030 0.000 1.046 125 I HN 0.502 nan 8.210 nan 0.000 0.413 126 N N -0.728 117.926 118.700 -0.076 0.000 2.235 126 N HA 0.020 4.760 4.740 0.000 0.000 0.209 126 N C 1.338 176.772 175.510 -0.127 0.000 1.122 126 N CA -0.157 52.842 53.050 -0.085 0.000 0.845 126 N CB 0.872 39.311 38.487 -0.080 0.000 1.004 126 N HN 0.146 nan 8.380 nan 0.000 0.499 127 V N 0.655 120.472 119.914 -0.162 0.000 2.568 127 V HA -0.201 3.919 4.120 0.000 0.000 0.253 127 V C 0.812 176.829 176.094 -0.129 0.000 1.072 127 V CA 1.835 63.984 62.300 -0.251 0.000 1.084 127 V CB -0.074 31.593 31.823 -0.259 0.000 0.676 127 V HN 0.265 nan 8.190 nan 0.000 0.469 128 D N -0.001 120.363 120.400 -0.061 0.000 2.615 128 D HA 0.172 4.812 4.640 0.000 0.000 0.236 128 D C 0.426 176.713 176.300 -0.021 0.000 1.233 128 D CA 0.495 54.483 54.000 -0.019 0.000 0.829 128 D CB -0.062 40.739 40.800 0.001 0.000 1.024 128 D HN 0.678 nan 8.370 nan 0.000 0.490 129 T N -3.994 110.538 114.554 -0.037 0.000 2.926 129 T HA 0.348 4.698 4.350 0.000 0.000 0.289 129 T C 1.288 175.973 174.700 -0.026 0.000 1.054 129 T CA -0.672 61.411 62.100 -0.028 0.000 1.015 129 T CB 1.659 70.506 68.868 -0.034 0.000 1.167 129 T HN -0.097 nan 8.240 nan 0.000 0.526 130 E N 0.852 121.043 120.200 -0.016 0.000 2.058 130 E HA -0.091 4.259 4.350 0.000 0.000 0.194 130 E C -0.625 175.967 176.600 -0.014 0.000 0.997 130 E CA 1.315 57.711 56.400 -0.008 0.000 0.801 130 E CB -1.093 28.605 29.700 -0.004 0.000 0.746 130 E HN 0.631 nan 8.360 nan 0.000 0.450 131 P HA 0.023 nan 4.420 nan 0.000 0.231 131 P C 0.901 178.170 177.300 -0.050 0.000 1.168 131 P CA 1.221 64.304 63.100 -0.028 0.000 0.779 131 P CB 0.260 31.942 31.700 -0.030 0.000 0.844 132 G N 0.488 109.241 108.800 -0.077 0.000 2.697 132 G HA2 0.004 3.965 3.960 0.000 0.000 0.240 132 G HA3 0.004 3.965 3.960 0.000 0.000 0.240 132 G C -0.362 174.420 174.900 -0.196 0.000 1.346 132 G CA -0.321 44.688 45.100 -0.153 0.000 0.887 132 G HN 0.530 nan 8.290 nan 0.000 0.569 133 A N -0.840 121.771 122.820 -0.348 0.000 2.317 133 A HA 0.814 5.134 4.320 0.000 0.000 0.327 133 A C 0.331 177.786 177.584 -0.215 0.000 1.178 133 A CA 0.649 52.504 52.037 -0.304 0.000 0.817 133 A CB 1.288 20.036 19.000 -0.420 0.000 1.189 133 A HN 1.417 nan 8.150 nan 0.000 0.489 134 T N 1.835 116.304 114.554 -0.141 0.000 2.767 134 T HA 0.481 4.831 4.350 0.000 0.000 0.288 134 T C -0.406 174.181 174.700 -0.190 0.000 0.963 134 T CA -0.021 61.992 62.100 -0.145 0.000 1.019 134 T CB 0.158 68.966 68.868 -0.100 0.000 0.923 134 T HN 0.705 nan 8.240 nan 0.000 0.468 135 c N 3.371 121.723 118.600 -0.413 0.000 2.667 135 c HA 0.756 5.326 4.570 0.000 0.000 0.323 135 c C -0.033 173.781 174.090 -0.461 0.000 1.214 135 c CA -1.084 54.988 56.329 -0.428 0.000 1.721 135 c CB 1.471 43.638 42.510 -0.573 0.000 2.275 135 c HN 0.838 nan 8.230 nan 0.000 0.491 136 R N 1.266 121.586 120.500 -0.299 0.000 2.621 136 R HA 0.727 5.067 4.340 0.000 0.000 0.284 136 R C -1.781 174.267 176.300 -0.420 0.000 0.998 136 R CA -0.458 55.488 56.100 -0.257 0.000 0.895 136 R CB 1.681 31.894 30.300 -0.145 0.000 1.195 136 R HN 0.612 nan 8.270 nan 0.000 0.450 137 I N 2.391 122.766 120.570 -0.325 0.000 2.436 137 I HA 0.361 4.531 4.170 0.000 0.000 0.289 137 I C -0.593 175.447 176.117 -0.128 0.000 1.010 137 I CA -0.838 60.257 61.300 -0.341 0.000 1.098 137 I CB 2.122 39.933 38.000 -0.315 0.000 1.266 137 I HN 0.317 nan 8.210 nan 0.000 0.434 138 K N 5.527 125.919 120.400 -0.012 0.000 2.307 138 K HA 0.699 5.019 4.320 0.000 0.000 0.263 138 K C -1.249 175.427 176.600 0.126 0.000 0.973 138 K CA -0.612 55.700 56.287 0.042 0.000 0.846 138 K CB 2.459 34.999 32.500 0.067 0.000 1.100 138 K HN 0.253 nan 8.250 nan 0.000 0.438 139 V N 1.785 121.738 119.914 0.066 0.000 2.540 139 V HA 0.835 4.955 4.120 0.000 0.000 0.302 139 V C 0.215 176.381 176.094 0.120 0.000 1.035 139 V CA -0.651 61.687 62.300 0.063 0.000 0.873 139 V CB 1.698 33.545 31.823 0.041 0.000 0.992 139 V HN 0.986 nan 8.190 nan 0.000 0.428 140 G N 1.616 110.523 108.800 0.180 0.000 2.548 140 G HA2 0.477 4.437 3.960 0.000 0.000 0.301 140 G HA3 0.477 4.437 3.960 0.000 0.000 0.301 140 G C -0.911 174.089 174.900 0.167 0.000 1.349 140 G CA -0.359 44.834 45.100 0.154 0.000 0.792 140 G HN 0.676 nan 8.290 nan 0.000 0.481 141 S N -0.345 115.308 115.700 -0.078 0.000 2.537 141 S HA 0.052 4.522 4.470 0.000 0.000 0.286 141 S C 1.065 175.783 174.600 0.197 0.000 1.299 141 S CA -0.080 57.995 58.200 -0.208 0.000 1.067 141 S CB 0.093 62.788 63.200 -0.843 0.000 0.864 141 S HN 0.536 nan 8.310 nan 0.000 0.494 142 W N 3.767 125.038 121.300 -0.048 0.000 2.418 142 W HA -0.096 4.564 4.660 -0.000 0.000 0.292 142 W C 1.440 177.884 176.519 -0.124 0.000 1.213 142 W CA 1.496 58.754 57.345 -0.144 0.000 1.283 142 W CB -0.078 29.248 29.460 -0.224 0.000 1.119 142 W HN 0.896 nan 8.180 nan 0.000 0.542 143 T N -4.162 110.415 114.554 0.038 0.000 3.144 143 T HA 0.200 4.550 4.350 0.000 0.000 0.290 143 T C -0.266 174.391 174.700 -0.071 0.000 0.966 143 T CA -0.266 61.804 62.100 -0.050 0.000 0.907 143 T CB -0.548 68.242 68.868 -0.131 0.000 1.152 143 T HN -0.040 nan 8.240 nan 0.000 0.532 144 H N 3.134 122.277 119.070 0.121 0.000 2.638 144 H HA 0.411 4.967 4.556 0.000 0.000 0.317 144 H C -0.718 174.469 175.328 -0.235 0.000 1.006 144 H CA -0.878 55.167 56.048 -0.005 0.000 1.222 144 H CB 1.389 31.199 29.762 0.079 0.000 1.419 144 H HN 0.545 nan 8.280 nan 0.000 0.489 145 D N 1.243 121.396 120.400 -0.411 0.000 2.398 145 D HA -0.110 4.530 4.640 0.000 0.000 0.247 145 D C 1.203 177.343 176.300 -0.267 0.000 1.227 145 D CA -0.594 52.901 54.000 -0.841 0.000 0.980 145 D CB 0.753 41.050 40.800 -0.837 0.000 1.106 145 D HN 0.425 nan 8.370 nan 0.000 0.493 146 N N 0.087 118.658 118.700 -0.214 0.000 2.571 146 N HA -0.157 4.583 4.740 0.000 0.000 0.189 146 N C 0.657 176.157 175.510 -0.017 0.000 1.154 146 N CA 0.603 53.636 53.050 -0.029 0.000 0.907 146 N CB -0.164 38.323 38.487 -0.000 0.000 0.977 146 N HN 0.315 nan 8.380 nan 0.000 0.449 147 K N 0.042 120.413 120.400 -0.048 0.000 2.418 147 K HA 0.076 4.396 4.320 0.000 0.000 0.195 147 K C 1.148 177.738 176.600 -0.017 0.000 1.035 147 K CA 0.519 56.788 56.287 -0.031 0.000 1.003 147 K CB 0.347 32.824 32.500 -0.039 0.000 0.793 147 K HN 0.511 nan 8.250 nan 0.000 0.494 148 Q N -1.455 118.351 119.800 0.010 0.000 2.422 148 Q HA 0.147 4.487 4.340 0.000 0.000 0.255 148 Q C -0.459 175.573 176.000 0.053 0.000 0.864 148 Q CA -0.009 55.810 55.803 0.026 0.000 0.968 148 Q CB 0.751 29.537 28.738 0.081 0.000 1.130 148 Q HN 0.036 nan 8.270 nan 0.000 0.556 149 F N 1.103 121.015 119.950 -0.063 0.000 2.577 149 F HA 0.598 5.125 4.527 0.000 0.000 0.344 149 F C -1.332 174.459 175.800 -0.015 0.000 1.145 149 F CA -1.132 56.843 58.000 -0.042 0.000 0.996 149 F CB 1.040 40.060 39.000 0.034 0.000 1.248 149 F HN -0.149 nan 8.300 nan 0.000 0.447 150 A N 7.022 129.852 122.820 0.017 0.000 2.288 150 A HA 0.686 5.006 4.320 0.000 0.000 0.320 150 A C -1.221 176.379 177.584 0.028 0.000 1.217 150 A CA -0.653 51.417 52.037 0.056 0.000 0.840 150 A CB 0.704 19.704 19.000 -0.000 0.000 1.179 150 A HN 0.782 nan 8.150 nan 0.000 0.504 151 L N 3.785 125.091 121.223 0.137 0.000 2.276 151 L HA 0.529 4.869 4.340 0.000 0.000 0.286 151 L C -0.138 176.780 176.870 0.080 0.000 1.061 151 L CA -0.293 54.628 54.840 0.135 0.000 0.807 151 L CB 0.893 43.084 42.059 0.219 0.000 1.177 151 L HN 0.763 nan 8.230 nan 0.000 0.429 152 I N -0.518 120.085 120.570 0.056 0.000 2.785 152 I HA 0.536 4.706 4.170 0.000 0.000 0.302 152 I C -0.216 175.934 176.117 0.054 0.000 1.069 152 I CA -0.492 60.836 61.300 0.046 0.000 1.045 152 I CB 2.313 40.327 38.000 0.023 0.000 1.236 152 I HN 0.286 nan 8.210 nan 0.000 0.429 153 T N 2.897 117.483 114.554 0.053 0.000 2.922 153 T HA 0.510 4.860 4.350 0.000 0.000 0.285 153 T C 0.511 175.233 174.700 0.036 0.000 1.005 153 T CA 0.152 62.288 62.100 0.059 0.000 1.061 153 T CB 0.971 69.883 68.868 0.073 0.000 1.007 153 T HN 0.980 nan 8.240 nan 0.000 0.502 154 G N 2.239 111.055 108.800 0.027 0.000 2.568 154 G HA2 0.017 3.977 3.960 0.000 0.000 0.231 154 G HA3 0.017 3.977 3.960 0.000 0.000 0.231 154 G C 0.648 175.559 174.900 0.018 0.000 1.261 154 G CA -0.147 44.959 45.100 0.010 0.000 0.855 154 G HN 0.833 nan 8.290 nan 0.000 0.576 155 E N -0.189 120.019 120.200 0.014 0.000 2.107 155 E HA 0.013 4.363 4.350 0.000 0.000 0.191 155 E C 0.959 177.568 176.600 0.014 0.000 0.982 155 E CA 1.294 57.702 56.400 0.013 0.000 0.809 155 E CB 0.140 29.846 29.700 0.010 0.000 0.756 155 E HN 0.757 nan 8.360 nan 0.000 0.459 156 E N -0.429 119.781 120.200 0.017 0.000 2.114 156 E HA 0.522 4.872 4.350 0.000 0.000 0.266 156 E C 0.374 176.981 176.600 0.013 0.000 0.896 156 E CA -0.298 56.110 56.400 0.013 0.000 0.750 156 E CB 1.091 30.799 29.700 0.012 0.000 1.121 156 E HN 0.120 nan 8.360 nan 0.000 0.413 157 G N 0.824 109.631 108.800 0.012 0.000 2.804 157 G HA2 -0.162 3.798 3.960 0.000 0.000 0.230 157 G HA3 -0.162 3.798 3.960 0.000 0.000 0.230 157 G C 0.242 175.159 174.900 0.028 0.000 1.386 157 G CA -0.001 45.107 45.100 0.013 0.000 0.875 157 G HN 1.401 nan 8.290 nan 0.000 0.557 158 V N -1.828 118.106 119.914 0.032 0.000 3.236 158 V HA 0.192 4.312 4.120 0.000 0.000 0.254 158 V C 1.540 177.664 176.094 0.049 0.000 1.761 158 V CA 1.729 64.059 62.300 0.051 0.000 1.017 158 V CB 0.327 32.178 31.823 0.047 0.000 0.911 158 V HN 1.359 nan 8.190 nan 0.000 0.374 159 V N 1.830 121.762 119.914 0.030 0.000 3.578 159 V HA 0.182 4.302 4.120 0.000 0.000 0.290 159 V C 1.323 177.421 176.094 0.007 0.000 1.376 159 V CA 0.930 63.243 62.300 0.022 0.000 1.083 159 V CB -0.485 31.347 31.823 0.015 0.000 0.911 159 V HN 0.832 nan 8.190 nan 0.000 0.433 160 N N 0.335 119.035 118.700 -0.000 0.000 2.389 160 N HA 0.182 4.922 4.740 0.000 0.000 0.237 160 N C 1.216 176.703 175.510 -0.038 0.000 1.148 160 N CA -0.153 52.878 53.050 -0.032 0.000 0.854 160 N CB 0.078 38.536 38.487 -0.048 0.000 1.115 160 N HN 0.406 nan 8.380 nan 0.000 0.492 161 I N 0.760 121.330 120.570 0.000 0.000 2.315 161 I HA -0.264 3.906 4.170 0.000 0.000 0.251 161 I C 2.295 178.388 176.117 -0.040 0.000 1.125 161 I CA 1.297 62.606 61.300 0.016 0.000 1.392 161 I CB -0.125 37.899 38.000 0.040 0.000 1.065 161 I HN 0.363 nan 8.210 nan 0.000 0.424 162 A N -0.230 122.550 122.820 -0.066 0.000 2.278 162 A HA -0.054 4.266 4.320 0.000 0.000 0.212 162 A C 2.137 179.689 177.584 -0.054 0.000 1.213 162 A CA 0.220 52.220 52.037 -0.062 0.000 0.840 162 A CB -0.552 18.391 19.000 -0.095 0.000 0.866 162 A HN 0.459 nan 8.150 nan 0.000 0.489 163 E N -0.673 119.423 120.200 -0.173 0.000 2.097 163 E HA -0.239 4.111 4.350 0.000 0.000 0.196 163 E C 0.644 177.061 176.600 -0.304 0.000 1.000 163 E CA 1.631 57.844 56.400 -0.312 0.000 0.804 163 E CB -0.147 29.217 29.700 -0.559 0.000 0.740 163 E HN 0.758 nan 8.360 nan 0.000 0.454 164 Y N -1.321 118.935 120.300 -0.074 0.000 2.458 164 Y HA 0.174 4.724 4.550 0.000 0.000 0.256 164 Y C 0.168 176.015 175.900 -0.088 0.000 1.159 164 Y CA -0.687 57.332 58.100 -0.135 0.000 1.261 164 Y CB -0.173 38.085 38.460 -0.337 0.000 1.119 164 Y HN -0.024 nan 8.280 nan 0.000 0.524 165 F N 2.270 122.193 119.950 -0.045 0.000 2.607 165 F HA 0.209 4.736 4.527 0.000 0.000 0.374 165 F C -0.037 175.748 175.800 -0.024 0.000 1.104 165 F CA 0.279 58.245 58.000 -0.058 0.000 1.296 165 F CB 0.359 39.319 39.000 -0.067 0.000 1.085 165 F HN 0.009 nan 8.300 nan 0.000 0.584 166 D N 3.385 123.367 120.400 -0.698 0.000 2.966 166 D HA 0.332 4.972 4.640 0.000 0.000 0.222 166 D C -1.708 174.193 176.300 -0.664 0.000 1.292 166 D CA -0.275 53.443 54.000 -0.470 0.000 0.907 166 D CB 1.814 42.486 40.800 -0.214 0.000 1.621 166 D HN 0.481 nan 8.370 nan 0.000 0.557 167 S N 3.277 118.733 115.700 -0.406 0.000 2.546 167 S HA 0.597 5.067 4.470 0.000 0.000 0.272 167 S C -2.326 172.233 174.600 -0.069 0.000 1.140 167 S CA -1.100 56.968 58.200 -0.221 0.000 0.920 167 S CB 1.869 65.008 63.200 -0.102 0.000 1.083 167 S HN 0.282 nan 8.310 nan 0.000 0.476 168 P HA 0.187 nan 4.420 nan 0.000 0.240 168 P C 0.615 177.838 177.300 -0.128 0.000 1.190 168 P CA 0.415 63.469 63.100 -0.076 0.000 0.781 168 P CB 0.229 31.884 31.700 -0.076 0.000 0.931 169 K N -1.198 119.062 120.400 -0.232 0.000 2.335 169 K HA 0.195 4.515 4.320 0.000 0.000 0.195 169 K C 0.177 176.367 176.600 -0.683 0.000 1.058 169 K CA 0.571 56.517 56.287 -0.567 0.000 0.988 169 K CB 0.333 32.275 32.500 -0.930 0.000 0.880 169 K HN 0.192 nan 8.250 nan 0.000 0.513 170 F N 0.868 120.924 119.950 0.176 0.000 2.576 170 F HA 0.302 4.829 4.527 0.000 0.000 0.313 170 F C -0.268 175.724 175.800 0.320 0.000 1.078 170 F CA -1.419 56.753 58.000 0.287 0.000 0.921 170 F CB 1.337 40.587 39.000 0.416 0.000 1.232 170 F HN -0.260 nan 8.300 nan 0.000 0.459 171 D N 2.329 123.005 120.400 0.461 0.000 2.232 171 D HA 0.294 4.934 4.640 0.000 0.000 0.242 171 D C -0.774 175.684 176.300 0.263 0.000 1.093 171 D CA -0.309 53.882 54.000 0.319 0.000 0.845 171 D CB 2.261 43.178 40.800 0.195 0.000 1.124 171 D HN 0.315 nan 8.370 nan 0.000 0.467 172 L N 3.384 124.633 121.223 0.043 0.000 2.281 172 L HA 0.166 4.506 4.340 0.000 0.000 0.285 172 L C 0.605 177.450 176.870 -0.042 0.000 1.074 172 L CA 0.080 54.808 54.840 -0.187 0.000 0.817 172 L CB 0.522 42.060 42.059 -0.868 0.000 1.168 172 L HN 0.418 nan 8.230 nan 0.000 0.434 173 L N 3.036 124.283 121.223 0.041 0.000 2.298 173 L HA 0.277 4.617 4.340 0.000 0.000 0.209 173 L C 0.470 177.355 176.870 0.024 0.000 1.084 173 L CA 0.453 55.317 54.840 0.039 0.000 0.816 173 L CB -0.216 41.874 42.059 0.051 0.000 0.967 173 L HN 0.799 nan 8.230 nan 0.000 0.460 174 S N -1.091 114.632 115.700 0.039 0.000 2.567 174 S HA 0.799 5.269 4.470 0.000 0.000 0.270 174 S C -1.069 173.574 174.600 0.071 0.000 1.152 174 S CA -0.430 57.792 58.200 0.037 0.000 0.835 174 S CB 2.438 65.661 63.200 0.039 0.000 1.115 174 S HN 0.090 nan 8.310 nan 0.000 0.459 175 A N 1.146 123.996 122.820 0.052 0.000 2.491 175 A HA 0.861 5.181 4.320 0.000 0.000 0.293 175 A C -0.383 177.237 177.584 0.058 0.000 1.047 175 A CA -0.229 51.855 52.037 0.078 0.000 0.735 175 A CB 1.102 20.105 19.000 0.005 0.000 1.281 175 A HN 1.911 nan 8.150 nan 0.000 0.398 176 T N -0.431 114.166 114.554 0.073 0.000 2.896 176 T HA 0.781 5.131 4.350 0.000 0.000 0.297 176 T C -0.664 174.076 174.700 0.067 0.000 1.108 176 T CA -0.633 61.503 62.100 0.060 0.000 1.004 176 T CB 1.721 70.615 68.868 0.044 0.000 1.159 176 T HN 1.208 nan 8.240 nan 0.000 0.499 177 Q N 0.276 120.123 119.800 0.079 0.000 2.387 177 Q HA 0.772 5.112 4.340 0.000 0.000 0.273 177 Q C -1.148 174.902 176.000 0.083 0.000 1.089 177 Q CA -0.993 54.866 55.803 0.093 0.000 0.824 177 Q CB 2.179 31.024 28.738 0.178 0.000 1.367 177 Q HN 0.806 nan 8.270 nan 0.000 0.443 178 S N 2.015 117.761 115.700 0.077 0.000 2.566 178 S HA 0.422 4.892 4.470 0.000 0.000 0.273 178 S C -1.666 172.975 174.600 0.068 0.000 1.157 178 S CA -0.826 57.411 58.200 0.062 0.000 0.938 178 S CB 1.536 64.759 63.200 0.038 0.000 1.087 178 S HN 0.698 nan 8.310 nan 0.000 0.474 179 L N 4.790 126.054 121.223 0.068 0.000 2.326 179 L HA 0.651 4.991 4.340 0.000 0.000 0.278 179 L C -0.457 176.440 176.870 0.046 0.000 1.092 179 L CA 0.384 55.266 54.840 0.070 0.000 0.810 179 L CB 0.542 42.644 42.059 0.073 0.000 1.153 179 L HN 0.814 nan 8.230 nan 0.000 0.439 180 N N 4.303 123.028 118.700 0.041 0.000 2.697 180 N HA 0.587 5.327 4.740 0.000 0.000 0.272 180 N C -1.457 174.070 175.510 0.028 0.000 1.381 180 N CA -0.874 52.189 53.050 0.022 0.000 0.797 180 N CB 1.878 40.366 38.487 0.002 0.000 1.523 180 N HN 0.485 nan 8.380 nan 0.000 0.518 181 R N 0.621 121.130 120.500 0.015 0.000 2.538 181 R HA 0.503 4.843 4.340 0.000 0.000 0.292 181 R C -1.042 175.256 176.300 -0.004 0.000 1.008 181 R CA -0.815 55.302 56.100 0.027 0.000 0.896 181 R CB 2.135 32.453 30.300 0.030 0.000 1.187 181 R HN 0.426 nan 8.270 nan 0.000 0.440 182 K N 1.397 121.800 120.400 0.005 0.000 2.371 182 K HA 0.308 4.628 4.320 0.000 0.000 0.251 182 K C -0.895 175.619 176.600 -0.142 0.000 0.934 182 K CA -0.677 55.530 56.287 -0.133 0.000 0.798 182 K CB 1.949 34.285 32.500 -0.273 0.000 1.204 182 K HN 0.267 nan 8.250 nan 0.000 0.427 183 K N 2.804 123.065 120.400 -0.231 0.000 2.143 183 K HA 0.299 4.619 4.320 0.000 0.000 0.272 183 K C -1.080 175.307 176.600 -0.355 0.000 1.001 183 K CA -0.337 55.875 56.287 -0.126 0.000 0.915 183 K CB 0.655 33.121 32.500 -0.056 0.000 1.047 183 K HN 0.532 nan 8.250 nan 0.000 0.458 184 Y N -0.397 119.919 120.300 0.027 0.000 2.602 184 Y HA 0.065 4.615 4.550 0.000 0.000 0.342 184 Y C 1.633 177.524 175.900 -0.015 0.000 1.029 184 Y CA -0.337 57.747 58.100 -0.026 0.000 1.080 184 Y CB 1.776 40.166 38.460 -0.118 0.000 1.284 184 Y HN 0.752 nan 8.280 nan 0.000 0.485 185 S N 0.440 116.223 115.700 0.138 0.000 2.359 185 S HA -0.260 4.210 4.470 0.000 0.000 0.222 185 S C 2.172 176.811 174.600 0.064 0.000 1.038 185 S CA 2.375 60.618 58.200 0.072 0.000 1.051 185 S CB -0.889 62.342 63.200 0.051 0.000 0.944 185 S HN 0.957 nan 8.310 nan 0.000 0.433 186 C N 1.304 120.634 119.300 0.050 0.000 2.403 186 C HA 0.172 4.632 4.460 0.000 0.000 0.282 186 C C 1.199 176.220 174.990 0.051 0.000 1.297 186 C CA -0.816 58.213 59.018 0.019 0.000 1.785 186 C CB -2.330 25.381 27.740 -0.049 0.000 1.963 186 C HN 0.625 nan 8.230 nan 0.000 0.507 187 C N 0.141 119.502 119.300 0.101 0.000 2.686 187 C HA 0.440 4.900 4.460 0.000 0.000 0.318 187 C C 0.803 175.853 174.990 0.101 0.000 1.160 187 C CA -0.425 58.663 59.018 0.117 0.000 1.396 187 C CB 1.565 29.437 27.740 0.219 0.000 1.924 187 C HN 0.499 nan 8.230 nan 0.000 0.471 188 E N 0.539 120.774 120.200 0.059 0.000 2.427 188 E HA -0.027 4.323 4.350 0.000 0.000 0.196 188 E C 0.410 177.030 176.600 0.034 0.000 1.028 188 E CA 0.672 57.096 56.400 0.039 0.000 0.864 188 E CB 0.164 29.876 29.700 0.021 0.000 0.813 188 E HN 0.516 nan 8.360 nan 0.000 0.514 189 N N 0.212 118.932 118.700 0.033 0.000 2.430 189 N HA 0.288 5.028 4.740 0.000 0.000 0.298 189 N C -0.382 175.145 175.510 0.028 0.000 1.130 189 N CA -0.235 52.812 53.050 -0.004 0.000 0.894 189 N CB 1.161 39.606 38.487 -0.070 0.000 1.209 189 N HN -0.065 nan 8.380 nan 0.000 0.503 190 M N 0.997 120.599 119.600 0.003 0.000 2.291 190 M HA 0.300 4.780 4.480 0.000 0.000 0.324 190 M C -0.873 175.417 176.300 -0.016 0.000 1.148 190 M CA -0.303 55.052 55.300 0.091 0.000 1.104 190 M CB 0.634 33.268 32.600 0.057 0.000 1.483 190 M HN 0.356 nan 8.290 nan 0.000 0.467 191 Y N 0.157 120.530 120.300 0.121 0.000 2.352 191 Y HA 0.261 4.811 4.550 -0.000 0.000 0.339 191 Y C -0.220 175.715 175.900 0.058 0.000 0.992 191 Y CA -1.013 57.137 58.100 0.083 0.000 1.100 191 Y CB 0.969 39.466 38.460 0.063 0.000 1.192 191 Y HN 0.538 nan 8.280 nan 0.000 0.458 192 D N 2.219 122.718 120.400 0.165 0.000 2.341 192 D HA 0.252 4.892 4.640 0.000 0.000 0.245 192 D C -0.596 175.770 176.300 0.111 0.000 1.106 192 D CA 0.138 54.220 54.000 0.136 0.000 0.905 192 D CB 0.947 41.846 40.800 0.165 0.000 1.202 192 D HN 0.683 nan 8.370 nan 0.000 0.426 193 D N -1.047 119.393 120.400 0.067 0.000 2.661 193 D HA 0.504 5.144 4.640 0.000 0.000 0.228 193 D C -1.068 175.277 176.300 0.075 0.000 1.183 193 D CA -0.700 53.322 54.000 0.037 0.000 0.844 193 D CB 1.049 41.791 40.800 -0.096 0.000 1.555 193 D HN 0.203 nan 8.370 nan 0.000 0.453 194 I N 0.774 121.414 120.570 0.116 0.000 2.377 194 I HA 0.294 4.464 4.170 0.000 0.000 0.293 194 I C -0.193 175.952 176.117 0.046 0.000 0.987 194 I CA -0.763 60.617 61.300 0.133 0.000 1.185 194 I CB 1.800 39.976 38.000 0.293 0.000 1.341 194 I HN 0.444 nan 8.210 nan 0.000 0.455 195 E N 6.980 127.191 120.200 0.019 0.000 2.129 195 E HA 0.444 4.794 4.350 0.000 0.000 0.268 195 E C -1.089 175.485 176.600 -0.044 0.000 0.900 195 E CA -0.747 55.635 56.400 -0.030 0.000 0.755 195 E CB 1.444 31.132 29.700 -0.019 0.000 1.117 195 E HN 0.459 nan 8.360 nan 0.000 0.410 196 I N 3.288 123.792 120.570 -0.109 0.000 2.371 196 I HA 0.149 4.319 4.170 0.000 0.000 0.290 196 I C 0.126 176.249 176.117 0.010 0.000 1.028 196 I CA -0.028 61.237 61.300 -0.059 0.000 1.345 196 I CB 1.494 39.407 38.000 -0.146 0.000 1.407 196 I HN 0.303 nan 8.210 nan 0.000 0.501 197 T N 7.123 121.708 114.554 0.051 0.000 2.779 197 T HA 0.652 5.002 4.350 0.000 0.000 0.280 197 T C -0.598 174.187 174.700 0.142 0.000 0.987 197 T CA -0.401 61.715 62.100 0.026 0.000 0.966 197 T CB 0.726 69.591 68.868 -0.006 0.000 0.933 197 T HN 0.399 nan 8.240 nan 0.000 0.442 198 F N 0.433 120.381 119.950 -0.004 0.000 2.613 198 F HA 0.910 5.437 4.527 -0.000 0.000 0.310 198 F C -0.899 174.948 175.800 0.078 0.000 1.085 198 F CA -1.748 56.259 58.000 0.010 0.000 0.945 198 F CB 1.012 39.993 39.000 -0.030 0.000 1.298 198 F HN 0.617 nan 8.300 nan 0.000 0.455 199 A N 2.671 125.611 122.820 0.201 0.000 2.342 199 A HA 0.896 5.216 4.320 0.000 0.000 0.323 199 A C -1.502 176.275 177.584 0.322 0.000 1.125 199 A CA -0.595 51.527 52.037 0.142 0.000 0.785 199 A CB 0.881 19.908 19.000 0.045 0.000 1.221 199 A HN 1.250 nan 8.150 nan 0.000 0.463 200 F N 0.548 120.536 119.950 0.063 0.000 2.662 200 F HA 0.907 5.434 4.527 0.000 0.000 0.312 200 F C -0.571 175.280 175.800 0.085 0.000 1.113 200 F CA -1.070 56.986 58.000 0.093 0.000 0.951 200 F CB 1.401 40.486 39.000 0.141 0.000 1.344 200 F HN 0.851 nan 8.300 nan 0.000 0.462 201 R N 1.108 121.654 120.500 0.077 0.000 2.764 201 R HA 0.537 4.877 4.340 0.000 0.000 0.270 201 R C -1.705 174.783 176.300 0.313 0.000 1.014 201 R CA -1.213 54.885 56.100 -0.004 0.000 0.904 201 R CB 1.773 32.073 30.300 -0.000 0.000 1.236 201 R HN 0.745 nan 8.270 nan 0.000 0.466 202 K N 1.862 122.418 120.400 0.260 0.000 2.436 202 K HA 0.083 4.403 4.320 0.000 0.000 0.275 202 K C -0.090 176.583 176.600 0.122 0.000 0.999 202 K CA 0.144 56.577 56.287 0.244 0.000 0.980 202 K CB 0.699 33.280 32.500 0.135 0.000 0.919 202 K HN 0.354 nan 8.250 nan 0.000 0.484 203 K N 0.000 120.431 120.400 0.051 0.000 2.780 203 K HA 0.000 4.320 4.320 0.000 0.000 0.191 203 K CA 0.000 56.308 56.287 0.034 0.000 0.838 203 K CB 0.000 32.503 32.500 0.005 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543