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 3e8u_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LRKPGETVKI ScKGSGYTFT HYGINWVKQT PSKDLKWMGW DATA SEQUENCE ITHTGEPIYA DDFKGRFAFS LETSANTAYL QLNNGDMGTY FcTRSHRFGL DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA XXXXXSMVTL GcLVKGYFPE DATA SEQUENCE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSTW PSETVTcNVA DATA SEQUENCE HPASSTKVDK KILD 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 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 I N 3.339 123.851 120.570 -0.097 0.000 2.441 2 I HA 0.090 4.260 4.170 0.001 0.000 0.287 2 I C 0.178 176.164 176.117 -0.218 0.000 1.049 2 I CA 0.492 61.640 61.300 -0.254 0.000 1.381 2 I CB 0.650 38.206 38.000 -0.741 0.000 1.409 2 I HN 0.090 nan 8.210 nan 0.000 0.523 3 Q N 6.426 126.176 119.800 -0.082 0.000 2.462 3 Q HA 0.693 5.034 4.340 0.001 0.000 0.285 3 Q C -1.752 174.291 176.000 0.071 0.000 1.035 3 Q CA -1.087 54.730 55.803 0.022 0.000 0.799 3 Q CB 2.485 31.260 28.738 0.062 0.000 1.452 3 Q HN 0.488 nan 8.270 nan 0.000 0.404 4 L N 1.496 122.785 121.223 0.110 0.000 2.325 4 L HA 0.650 4.991 4.340 0.001 0.000 0.281 4 L C -1.021 175.905 176.870 0.093 0.000 1.004 4 L CA -1.105 53.798 54.840 0.105 0.000 0.823 4 L CB 2.020 44.138 42.059 0.099 0.000 1.236 4 L HN 0.442 nan 8.230 nan 0.000 0.415 5 V N 3.355 123.305 119.914 0.059 0.000 2.409 5 V HA 0.381 4.501 4.120 0.001 0.000 0.291 5 V C -0.144 175.980 176.094 0.050 0.000 1.020 5 V CA -0.639 61.694 62.300 0.055 0.000 0.848 5 V CB 1.705 33.548 31.823 0.032 0.000 0.990 5 V HN 0.749 nan 8.190 nan 0.000 0.430 6 Q N 1.728 121.573 119.800 0.075 0.000 2.193 6 Q HA 0.565 4.906 4.340 0.001 0.000 0.246 6 Q C 0.293 176.335 176.000 0.070 0.000 0.959 6 Q CA -0.630 55.228 55.803 0.091 0.000 0.904 6 Q CB 1.780 30.598 28.738 0.132 0.000 1.238 6 Q HN 0.879 nan 8.270 nan 0.000 0.469 7 S N -0.393 115.355 115.700 0.079 0.000 2.617 7 S HA 0.441 4.911 4.470 0.001 0.000 0.259 7 S C 0.460 175.088 174.600 0.045 0.000 1.301 7 S CA -0.568 57.667 58.200 0.059 0.000 0.984 7 S CB 0.487 63.730 63.200 0.072 0.000 0.954 7 S HN 0.701 nan 8.310 nan 0.000 0.572 8 G N 0.147 108.961 108.800 0.024 0.000 2.588 8 G HA2 0.530 4.490 3.960 0.001 0.000 0.281 8 G HA3 0.530 4.490 3.960 0.001 0.000 0.281 8 G C -2.671 172.229 174.900 -0.001 0.000 1.236 8 G CA -1.772 43.331 45.100 0.005 0.000 0.969 8 G HN 0.636 nan 8.290 nan 0.000 0.504 9 P HA 0.122 nan 4.420 nan 0.000 0.266 9 P C -0.735 176.546 177.300 -0.032 0.000 1.195 9 P CA 0.414 63.498 63.100 -0.027 0.000 0.768 9 P CB 0.940 32.607 31.700 -0.055 0.000 0.838 10 E N 1.724 121.916 120.200 -0.015 0.000 2.222 10 E HA 0.434 4.784 4.350 0.001 0.000 0.267 10 E C -0.823 175.768 176.600 -0.015 0.000 0.884 10 E CA -0.965 55.426 56.400 -0.015 0.000 0.764 10 E CB 2.418 32.118 29.700 0.000 0.000 1.169 10 E HN 0.290 nan 8.360 nan 0.000 0.413 11 L N 2.864 124.073 121.223 -0.022 0.000 2.333 11 L HA 0.502 4.842 4.340 0.001 0.000 0.280 11 L C -1.007 175.873 176.870 0.017 0.000 1.004 11 L CA -0.281 54.556 54.840 -0.004 0.000 0.820 11 L CB 0.870 42.916 42.059 -0.022 0.000 1.247 11 L HN 0.335 nan 8.230 nan 0.000 0.416 12 R N 3.590 124.112 120.500 0.037 0.000 2.771 12 R HA 0.492 4.832 4.340 0.001 0.000 0.274 12 R C -0.940 175.391 176.300 0.053 0.000 0.987 12 R CA -1.042 55.077 56.100 0.032 0.000 0.908 12 R CB 1.861 32.168 30.300 0.011 0.000 1.213 12 R HN 0.603 nan 8.270 nan 0.000 0.468 13 K N 1.749 122.175 120.400 0.042 0.000 2.126 13 K HA 0.312 4.632 4.320 0.001 0.000 0.257 13 K C -2.222 174.395 176.600 0.028 0.000 1.007 13 K CA -1.558 54.756 56.287 0.044 0.000 0.928 13 K CB 0.192 32.712 32.500 0.034 0.000 1.013 13 K HN 0.180 nan 8.250 nan 0.000 0.473 14 P HA -0.080 nan 4.420 nan 0.000 0.264 14 P C 0.521 177.820 177.300 -0.001 0.000 1.183 14 P CA 0.942 64.053 63.100 0.017 0.000 0.763 14 P CB 0.497 32.210 31.700 0.021 0.000 0.807 15 G N 1.353 110.144 108.800 -0.016 0.000 2.241 15 G HA2 -0.228 3.733 3.960 0.001 0.000 0.244 15 G HA3 -0.228 3.733 3.960 0.001 0.000 0.244 15 G C 0.237 175.112 174.900 -0.042 0.000 0.998 15 G CA -0.142 44.940 45.100 -0.031 0.000 0.621 15 G HN 0.552 nan 8.290 nan 0.000 0.519 16 E N 0.226 120.405 120.200 -0.035 0.000 2.385 16 E HA 0.551 4.901 4.350 0.001 0.000 0.254 16 E C -0.136 176.425 176.600 -0.066 0.000 1.228 16 E CA 0.117 56.492 56.400 -0.042 0.000 0.956 16 E CB 0.527 30.212 29.700 -0.026 0.000 1.116 16 E HN 0.141 nan 8.360 nan 0.000 0.507 17 T N 0.536 115.047 114.554 -0.072 0.000 2.856 17 T HA 0.405 4.756 4.350 0.001 0.000 0.283 17 T C -1.120 173.528 174.700 -0.087 0.000 1.008 17 T CA -0.587 61.455 62.100 -0.098 0.000 0.997 17 T CB 1.608 70.415 68.868 -0.102 0.000 0.992 17 T HN 0.154 nan 8.240 nan 0.000 0.454 18 V N 2.884 122.732 119.914 -0.110 0.000 2.604 18 V HA 0.708 4.829 4.120 0.001 0.000 0.305 18 V C -0.980 175.045 176.094 -0.115 0.000 1.043 18 V CA -0.772 61.470 62.300 -0.096 0.000 0.888 18 V CB 1.766 33.538 31.823 -0.087 0.000 0.995 18 V HN 0.800 nan 8.190 nan 0.000 0.429 19 K N 6.166 126.520 120.400 -0.076 0.000 2.376 19 K HA 0.674 4.994 4.320 0.001 0.000 0.257 19 K C -1.465 175.145 176.600 0.016 0.000 0.939 19 K CA -0.587 55.669 56.287 -0.052 0.000 0.809 19 K CB 1.559 34.023 32.500 -0.060 0.000 1.121 19 K HN 0.708 nan 8.250 nan 0.000 0.425 20 I N 3.157 123.744 120.570 0.028 0.000 2.433 20 I HA 0.229 4.399 4.170 0.001 0.000 0.292 20 I C -0.117 176.129 176.117 0.215 0.000 1.001 20 I CA -0.707 60.643 61.300 0.083 0.000 1.119 20 I CB 2.096 40.097 38.000 0.001 0.000 1.289 20 I HN 0.638 nan 8.210 nan 0.000 0.438 21 S N 4.296 120.124 115.700 0.213 0.000 2.651 21 S HA 0.625 5.095 4.470 0.001 0.000 0.291 21 S C -0.675 173.997 174.600 0.119 0.000 1.141 21 S CA -0.722 57.526 58.200 0.079 0.000 1.027 21 S CB 1.972 65.173 63.200 0.001 0.000 1.043 21 S HN 0.757 nan 8.310 nan 0.000 0.530 22 c N 2.659 121.272 118.600 0.021 0.000 2.478 22 c HA 0.667 5.238 4.570 0.001 0.000 0.334 22 c C -0.649 173.398 174.090 -0.072 0.000 1.106 22 c CA -0.569 55.772 56.329 0.020 0.000 1.363 22 c CB -0.202 42.293 42.510 -0.025 0.000 1.941 22 c HN 1.100 nan 8.230 nan 0.000 0.436 23 K N 4.302 124.655 120.400 -0.078 0.000 2.240 23 K HA 0.646 4.967 4.320 0.001 0.000 0.271 23 K C 0.291 176.852 176.600 -0.064 0.000 1.018 23 K CA -0.075 56.115 56.287 -0.163 0.000 0.874 23 K CB 1.127 33.535 32.500 -0.153 0.000 1.098 23 K HN 0.908 nan 8.250 nan 0.000 0.458 24 G N 1.858 110.621 108.800 -0.062 0.000 2.367 24 G HA2 0.436 4.396 3.960 0.001 0.000 0.314 24 G HA3 0.436 4.396 3.960 0.001 0.000 0.314 24 G C -0.954 173.890 174.900 -0.094 0.000 1.130 24 G CA -0.554 44.619 45.100 0.122 0.000 0.864 24 G HN 0.663 nan 8.290 nan 0.000 0.486 25 S N -0.143 115.536 115.700 -0.035 0.000 2.595 25 S HA 0.750 5.220 4.470 0.001 0.000 0.281 25 S C 0.585 175.177 174.600 -0.013 0.000 1.117 25 S CA 0.062 58.203 58.200 -0.097 0.000 0.873 25 S CB 1.809 64.970 63.200 -0.065 0.000 1.108 25 S HN 2.339 nan 8.310 nan 0.000 0.477 26 G N 0.031 108.806 108.800 -0.042 0.000 2.175 26 G HA2 -0.107 3.853 3.960 0.001 0.000 0.244 26 G HA3 -0.107 3.853 3.960 0.001 0.000 0.244 26 G C -0.315 174.643 174.900 0.096 0.000 0.982 26 G CA 0.770 45.880 45.100 0.017 0.000 0.641 26 G HN 2.102 nan 8.290 nan 0.000 0.527 27 Y N -2.222 118.029 120.300 -0.081 0.000 2.689 27 Y HA 0.704 5.255 4.550 0.001 0.000 0.333 27 Y C -0.122 175.777 175.900 -0.003 0.000 1.208 27 Y CA -0.942 57.124 58.100 -0.057 0.000 1.055 27 Y CB 0.314 38.682 38.460 -0.153 0.000 1.304 27 Y HN 0.152 nan 8.280 nan 0.000 0.455 28 T N 3.658 118.204 114.554 -0.013 0.000 2.743 28 T HA 0.074 4.425 4.350 0.001 0.000 0.290 28 T C 0.520 175.129 174.700 -0.151 0.000 0.908 28 T CA 0.025 62.015 62.100 -0.184 0.000 1.092 28 T CB -0.214 68.405 68.868 -0.414 0.000 0.882 28 T HN 0.640 nan 8.240 nan 0.000 0.531 29 F N 3.847 123.533 119.950 -0.439 0.000 2.126 29 F HA -0.155 4.373 4.527 0.001 0.000 0.299 29 F C 2.527 178.353 175.800 0.043 0.000 1.096 29 F CA 1.775 59.585 58.000 -0.316 0.000 1.255 29 F CB -0.404 38.420 39.000 -0.293 0.000 0.997 29 F HN 0.589 nan 8.300 nan 0.000 0.479 30 T N -3.650 110.944 114.554 0.068 0.000 3.215 30 T HA -0.040 4.310 4.350 0.001 0.000 0.254 30 T C 1.201 176.061 174.700 0.267 0.000 1.149 30 T CA 0.916 63.095 62.100 0.130 0.000 1.042 30 T CB -1.033 67.966 68.868 0.218 0.000 0.966 30 T HN 0.568 nan 8.240 nan 0.000 0.534 31 H N -1.197 117.918 119.070 0.074 0.000 2.705 31 H HA 0.283 4.839 4.556 0.001 0.000 0.269 31 H C -0.662 174.501 175.328 -0.276 0.000 0.998 31 H CA -0.347 55.665 56.048 -0.061 0.000 1.193 31 H CB 0.527 30.274 29.762 -0.025 0.000 1.485 31 H HN 0.364 nan 8.280 nan 0.000 0.521 32 Y N 0.360 120.726 120.300 0.110 0.000 2.442 32 Y HA 0.389 4.939 4.550 0.001 0.000 0.344 32 Y C 0.676 176.546 175.900 -0.049 0.000 0.976 32 Y CA -1.024 57.086 58.100 0.016 0.000 1.040 32 Y CB 1.690 40.147 38.460 -0.005 0.000 1.228 32 Y HN 0.018 nan 8.280 nan 0.000 0.451 33 G N 2.960 111.839 108.800 0.132 0.000 2.569 33 G HA2 0.412 4.373 3.960 0.001 0.000 0.249 33 G HA3 0.412 4.373 3.960 0.001 0.000 0.249 33 G C -0.729 174.199 174.900 0.047 0.000 1.216 33 G CA -0.351 44.862 45.100 0.189 0.000 0.845 33 G HN 0.422 nan 8.290 nan 0.000 0.568 34 I N 1.668 122.247 120.570 0.015 0.000 2.378 34 I HA 0.250 4.420 4.170 0.001 0.000 0.291 34 I C -0.155 175.827 176.117 -0.226 0.000 0.992 34 I CA -0.813 60.364 61.300 -0.205 0.000 1.154 34 I CB 1.268 39.088 38.000 -0.301 0.000 1.315 34 I HN 0.446 nan 8.210 nan 0.000 0.448 35 N N 4.918 123.424 118.700 -0.323 0.000 2.466 35 N HA 0.415 5.155 4.740 0.001 0.000 0.294 35 N C -1.354 173.793 175.510 -0.604 0.000 1.129 35 N CA -0.403 52.498 53.050 -0.249 0.000 0.931 35 N CB 1.980 40.498 38.487 0.051 0.000 1.193 35 N HN 0.406 nan 8.380 nan 0.000 0.500 36 W N 0.589 121.620 121.300 -0.449 0.000 2.587 36 W HA 0.506 5.166 4.660 0.001 0.000 0.324 36 W C -0.633 175.734 176.519 -0.254 0.000 1.040 36 W CA -0.628 56.504 57.345 -0.355 0.000 1.222 36 W CB 1.392 30.559 29.460 -0.487 0.000 1.381 36 W HN -0.022 nan 8.180 nan 0.000 0.483 37 V N 3.518 123.569 119.914 0.229 0.000 2.531 37 V HA 0.344 4.464 4.120 0.001 0.000 0.301 37 V C -0.288 176.016 176.094 0.350 0.000 1.034 37 V CA -1.559 60.904 62.300 0.271 0.000 0.865 37 V CB 1.635 33.689 31.823 0.384 0.000 0.995 37 V HN 0.417 nan 8.190 nan 0.000 0.424 38 K N 3.704 124.211 120.400 0.177 0.000 2.201 38 K HA 0.480 4.800 4.320 0.001 0.000 0.278 38 K C -0.505 176.181 176.600 0.143 0.000 1.027 38 K CA -0.459 55.848 56.287 0.035 0.000 0.909 38 K CB 1.256 33.765 32.500 0.015 0.000 1.062 38 K HN 0.764 nan 8.250 nan 0.000 0.465 39 Q N 2.979 122.841 119.800 0.104 0.000 2.325 39 Q HA 0.141 4.481 4.340 0.001 0.000 0.262 39 Q C -0.568 175.451 176.000 0.032 0.000 0.968 39 Q CA -0.678 55.218 55.803 0.154 0.000 0.877 39 Q CB 1.289 30.224 28.738 0.329 0.000 1.253 39 Q HN 0.789 nan 8.270 nan 0.000 0.448 40 T N 1.159 115.753 114.554 0.066 0.000 2.813 40 T HA 0.223 4.573 4.350 0.001 0.000 0.297 40 T C -1.806 172.926 174.700 0.053 0.000 1.036 40 T CA -1.311 60.822 62.100 0.056 0.000 1.044 40 T CB 0.591 69.509 68.868 0.083 0.000 0.993 40 T HN 0.432 nan 8.240 nan 0.000 0.535 41 P HA -0.064 nan 4.420 nan 0.000 0.216 41 P C 1.515 178.851 177.300 0.060 0.000 1.153 41 P CA 1.050 64.185 63.100 0.058 0.000 0.858 41 P CB -0.124 31.616 31.700 0.067 0.000 0.789 42 S N -1.193 114.543 115.700 0.061 0.000 2.603 42 S HA 0.002 4.472 4.470 0.001 0.000 0.229 42 S C 0.553 175.186 174.600 0.055 0.000 0.972 42 S CA 0.532 58.766 58.200 0.056 0.000 0.935 42 S CB -0.554 62.678 63.200 0.054 0.000 0.769 42 S HN 0.062 nan 8.310 nan 0.000 0.536 43 K N 0.134 120.571 120.400 0.062 0.000 3.509 43 K HA -0.107 4.213 4.320 0.001 0.000 0.302 43 K C -0.942 175.699 176.600 0.068 0.000 1.355 43 K CA 0.517 56.843 56.287 0.064 0.000 0.953 43 K CB -2.234 30.294 32.500 0.047 0.000 1.321 43 K HN 0.351 nan 8.250 nan 0.000 0.461 44 D N 0.904 121.350 120.400 0.077 0.000 2.414 44 D HA 0.178 4.818 4.640 0.001 0.000 0.242 44 D C 0.629 177.001 176.300 0.120 0.000 1.129 44 D CA 0.097 54.151 54.000 0.089 0.000 0.885 44 D CB 0.592 41.448 40.800 0.094 0.000 1.198 44 D HN 0.066 nan 8.370 nan 0.000 0.437 45 L N 2.644 123.944 121.223 0.128 0.000 2.272 45 L HA 0.342 4.682 4.340 0.001 0.000 0.289 45 L C 0.523 177.526 176.870 0.222 0.000 1.032 45 L CA -0.452 54.494 54.840 0.176 0.000 0.810 45 L CB 0.898 43.047 42.059 0.150 0.000 1.205 45 L HN 0.002 nan 8.230 nan 0.000 0.422 46 K N 3.139 123.700 120.400 0.269 0.000 2.413 46 K HA 0.204 4.524 4.320 0.001 0.000 0.257 46 K C -1.316 175.490 176.600 0.344 0.000 0.946 46 K CA -0.711 55.781 56.287 0.341 0.000 0.823 46 K CB 2.196 34.952 32.500 0.427 0.000 1.109 46 K HN 0.403 nan 8.250 nan 0.000 0.427 47 W N 5.289 126.703 121.300 0.190 0.000 2.356 47 W HA 0.081 4.741 4.660 0.001 0.000 0.311 47 W C 0.469 177.066 176.519 0.129 0.000 1.328 47 W CA 0.025 57.453 57.345 0.139 0.000 1.251 47 W CB 0.498 30.038 29.460 0.133 0.000 1.280 47 W HN 0.659 nan 8.180 nan 0.000 0.524 48 M N 5.530 124.788 119.600 -0.569 0.000 2.510 48 M HA 0.310 4.791 4.480 0.001 0.000 0.256 48 M C 1.078 177.085 176.300 -0.487 0.000 1.132 48 M CA 0.933 55.817 55.300 -0.692 0.000 1.105 48 M CB -0.101 31.983 32.600 -0.859 0.000 1.375 48 M HN 0.629 nan 8.290 nan 0.000 0.477 49 G N 0.410 108.373 108.800 -1.395 0.000 2.331 49 G HA2 0.057 4.018 3.960 0.001 0.000 0.402 49 G HA3 0.057 4.018 3.960 0.001 0.000 0.402 49 G C -2.417 172.231 174.900 -0.419 0.000 1.275 49 G CA -0.591 43.922 45.100 -0.978 0.000 1.003 49 G HN 0.410 nan 8.290 nan 0.000 0.500 50 W N -0.673 120.535 121.300 -0.154 0.000 3.074 50 W HA 0.825 5.486 4.660 0.001 0.000 0.332 50 W C -1.033 175.490 176.519 0.005 0.000 1.253 50 W CA -0.992 56.282 57.345 -0.119 0.000 1.180 50 W CB 0.740 30.267 29.460 0.112 0.000 1.445 50 W HN 0.967 nan 8.180 nan 0.000 0.573 51 I N 1.024 121.559 120.570 -0.058 0.000 4.442 51 I HA 0.578 4.748 4.170 0.001 0.000 0.209 51 I C 1.122 177.164 176.117 -0.125 0.000 1.016 51 I CA 0.106 61.292 61.300 -0.189 0.000 1.579 51 I CB 1.963 39.998 38.000 0.059 0.000 1.300 51 I HN 0.594 nan 8.210 nan 0.000 0.409 52 T N -3.584 111.019 114.554 0.082 0.000 3.092 52 T HA 0.129 4.480 4.350 0.001 0.000 0.273 52 T C 0.970 175.746 174.700 0.127 0.000 0.898 52 T CA 0.204 62.335 62.100 0.052 0.000 0.868 52 T CB -0.383 68.398 68.868 -0.145 0.000 1.228 52 T HN 0.712 nan 8.240 nan 0.000 0.555 53 H N 2.280 121.383 119.070 0.055 0.000 2.418 53 H HA 0.178 4.735 4.556 0.001 0.000 0.300 53 H C 2.262 177.618 175.328 0.047 0.000 1.041 53 H CA 2.163 58.250 56.048 0.065 0.000 1.364 53 H CB 0.199 29.995 29.762 0.057 0.000 1.439 53 H HN 0.390 nan 8.280 nan 0.000 0.540 54 T N -3.719 110.796 114.554 -0.064 0.000 3.051 54 T HA 0.221 4.571 4.350 0.001 0.000 0.255 54 T C 1.836 176.494 174.700 -0.070 0.000 1.085 54 T CA 0.615 62.643 62.100 -0.120 0.000 1.109 54 T CB -0.135 68.714 68.868 -0.031 0.000 0.921 54 T HN 0.585 nan 8.240 nan 0.000 0.488 55 G N 1.417 110.198 108.800 -0.031 0.000 2.179 55 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 55 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 55 G C -0.208 174.669 174.900 -0.038 0.000 0.977 55 G CA 0.122 45.219 45.100 -0.005 0.000 0.641 55 G HN 0.662 nan 8.290 nan 0.000 0.533 56 E N 1.998 122.138 120.200 -0.099 0.000 2.257 56 E HA 0.357 4.707 4.350 0.001 0.000 0.278 56 E C -2.174 174.257 176.600 -0.281 0.000 1.049 56 E CA -1.389 54.921 56.400 -0.150 0.000 0.876 56 E CB 1.365 30.977 29.700 -0.147 0.000 1.035 56 E HN 0.297 nan 8.360 nan 0.000 0.419 57 P HA 0.336 nan 4.420 nan 0.000 0.290 57 P C -0.759 176.212 177.300 -0.547 0.000 1.275 57 P CA -0.474 62.390 63.100 -0.393 0.000 0.841 57 P CB 1.322 32.801 31.700 -0.367 0.000 1.042 58 I N 3.019 123.214 120.570 -0.624 0.000 2.436 58 I HA 0.304 4.474 4.170 0.001 0.000 0.289 58 I C -0.410 175.491 176.117 -0.360 0.000 1.010 58 I CA -0.863 60.214 61.300 -0.371 0.000 1.098 58 I CB 1.192 39.120 38.000 -0.119 0.000 1.266 58 I HN 0.322 nan 8.210 nan 0.000 0.434 59 Y N 3.655 123.980 120.300 0.042 0.000 2.342 59 Y HA 0.611 5.161 4.550 0.001 0.000 0.334 59 Y C 0.886 176.853 175.900 0.113 0.000 1.067 59 Y CA -0.779 57.327 58.100 0.011 0.000 1.128 59 Y CB 1.382 39.787 38.460 -0.093 0.000 1.200 59 Y HN 0.647 nan 8.280 nan 0.000 0.464 60 A N 2.357 125.330 122.820 0.255 0.000 2.483 60 A HA 0.024 4.345 4.320 0.001 0.000 0.238 60 A C 1.166 178.924 177.584 0.290 0.000 1.070 60 A CA -0.198 52.050 52.037 0.350 0.000 0.770 60 A CB 0.133 19.390 19.000 0.428 0.000 1.008 60 A HN 0.936 nan 8.150 nan 0.000 0.497 61 D N 0.668 121.206 120.400 0.231 0.000 2.190 61 D HA -0.147 4.493 4.640 0.001 0.000 0.200 61 D C 0.621 176.945 176.300 0.040 0.000 0.992 61 D CA 1.563 55.642 54.000 0.131 0.000 0.854 61 D CB 0.103 40.972 40.800 0.115 0.000 0.936 61 D HN 0.627 nan 8.370 nan 0.000 0.462 62 D N -0.806 119.591 120.400 -0.004 0.000 2.348 62 D HA -0.058 4.582 4.640 0.001 0.000 0.216 62 D C 0.413 176.271 176.300 -0.736 0.000 0.970 62 D CA 0.405 54.205 54.000 -0.333 0.000 0.889 62 D CB 0.177 40.726 40.800 -0.418 0.000 0.912 62 D HN 0.229 nan 8.370 nan 0.000 0.524 63 F N 0.375 120.255 119.950 -0.116 0.000 2.835 63 F HA 0.280 4.807 4.527 0.001 0.000 0.342 63 F C 0.295 176.034 175.800 -0.100 0.000 1.202 63 F CA -0.492 57.293 58.000 -0.357 0.000 1.240 63 F CB 0.582 39.217 39.000 -0.609 0.000 1.005 63 F HN -0.503 nan 8.300 nan 0.000 0.507 64 K N 0.665 121.101 120.400 0.060 0.000 2.281 64 K HA 0.638 4.958 4.320 0.001 0.000 0.272 64 K C 0.648 177.240 176.600 -0.012 0.000 1.048 64 K CA 0.045 56.321 56.287 -0.018 0.000 0.898 64 K CB 1.344 33.856 32.500 0.019 0.000 1.128 64 K HN 0.411 nan 8.250 nan 0.000 0.460 65 G N 2.840 111.585 108.800 -0.091 0.000 3.432 65 G HA2 -0.183 3.778 3.960 0.001 0.000 0.188 65 G HA3 -0.183 3.778 3.960 0.001 0.000 0.188 65 G C 0.557 175.364 174.900 -0.154 0.000 2.301 65 G CA -0.623 44.423 45.100 -0.090 0.000 1.337 65 G HN 0.512 nan 8.290 nan 0.000 0.406 66 R N 0.006 120.409 120.500 -0.161 0.000 2.393 66 R HA 0.436 4.776 4.340 0.001 0.000 0.244 66 R C -0.489 175.426 176.300 -0.642 0.000 0.920 66 R CA 0.002 55.850 56.100 -0.420 0.000 1.076 66 R CB 0.185 30.171 30.300 -0.522 0.000 1.119 66 R HN 0.252 nan 8.270 nan 0.000 0.524 67 F N 0.493 120.278 119.950 -0.275 0.000 2.469 67 F HA 0.603 5.130 4.527 0.001 0.000 0.332 67 F C 0.094 175.588 175.800 -0.509 0.000 1.103 67 F CA -1.247 56.568 58.000 -0.309 0.000 0.979 67 F CB 1.803 40.692 39.000 -0.184 0.000 1.137 67 F HN -0.188 nan 8.300 nan 0.000 0.463 68 A N 3.152 125.855 122.820 -0.194 0.000 2.381 68 A HA 0.785 5.105 4.320 0.001 0.000 0.299 68 A C -1.690 175.926 177.584 0.053 0.000 1.049 68 A CA -0.532 51.423 52.037 -0.136 0.000 0.715 68 A CB 0.500 19.439 19.000 -0.102 0.000 1.222 68 A HN 0.451 nan 8.150 nan 0.000 0.428 69 F N 1.930 122.012 119.950 0.219 0.000 2.408 69 F HA 0.685 5.212 4.527 0.001 0.000 0.344 69 F C 1.028 176.914 175.800 0.143 0.000 1.112 69 F CA -0.793 57.275 58.000 0.112 0.000 1.096 69 F CB 1.560 40.621 39.000 0.102 0.000 1.129 69 F HN 0.634 nan 8.300 nan 0.000 0.486 70 S N 2.953 118.887 115.700 0.390 0.000 2.732 70 S HA 0.937 5.408 4.470 0.001 0.000 0.293 70 S C -1.225 173.616 174.600 0.401 0.000 1.159 70 S CA -0.980 57.408 58.200 0.314 0.000 0.847 70 S CB 2.146 65.473 63.200 0.212 0.000 1.169 70 S HN 0.475 nan 8.310 nan 0.000 0.501 71 L N 0.340 121.769 121.223 0.344 0.000 2.393 71 L HA 0.727 5.068 4.340 0.001 0.000 0.260 71 L C -1.244 175.830 176.870 0.340 0.000 1.002 71 L CA -0.621 54.429 54.840 0.350 0.000 0.818 71 L CB 2.199 44.423 42.059 0.276 0.000 1.369 71 L HN 0.798 nan 8.230 nan 0.000 0.412 72 E N 0.160 120.554 120.200 0.324 0.000 2.593 72 E HA 0.170 4.520 4.350 0.001 0.000 0.232 72 E C 0.610 177.248 176.600 0.063 0.000 1.026 72 E CA -0.301 56.225 56.400 0.211 0.000 0.772 72 E CB 0.933 30.812 29.700 0.298 0.000 1.310 72 E HN 0.632 nan 8.360 nan 0.000 0.413 73 T N -0.434 114.174 114.554 0.090 0.000 2.881 73 T HA -0.198 4.152 4.350 0.001 0.000 0.270 73 T C 1.671 176.357 174.700 -0.023 0.000 1.068 73 T CA 1.419 63.562 62.100 0.072 0.000 1.131 73 T CB -0.264 68.702 68.868 0.163 0.000 0.871 73 T HN 0.268 nan 8.240 nan 0.000 0.479 74 S N 1.606 117.299 115.700 -0.011 0.000 2.474 74 S HA 0.252 4.722 4.470 0.001 0.000 0.235 74 S C 2.071 176.625 174.600 -0.076 0.000 0.997 74 S CA 0.446 58.627 58.200 -0.032 0.000 0.949 74 S CB -0.566 62.629 63.200 -0.009 0.000 0.766 74 S HN 0.758 nan 8.310 nan 0.000 0.517 75 A N 1.372 124.127 122.820 -0.108 0.000 2.308 75 A HA 0.318 4.638 4.320 0.001 0.000 0.217 75 A C 0.654 178.037 177.584 -0.334 0.000 1.216 75 A CA -0.205 51.738 52.037 -0.157 0.000 0.864 75 A CB -0.403 18.546 19.000 -0.086 0.000 0.902 75 A HN 0.455 nan 8.150 nan 0.000 0.499 76 N N 0.576 118.991 118.700 -0.474 0.000 2.716 76 N HA -0.122 4.618 4.740 0.001 0.000 0.250 76 N C -0.672 173.875 175.510 -1.605 0.000 1.033 76 N CA 1.649 54.071 53.050 -1.047 0.000 0.727 76 N CB -1.571 36.529 38.487 -0.644 0.000 0.950 76 N HN 0.453 nan 8.380 nan 0.000 0.541 77 T N -0.216 113.688 114.554 -1.084 0.000 2.861 77 T HA 0.707 5.057 4.350 0.001 0.000 0.287 77 T C 0.035 174.524 174.700 -0.352 0.000 1.003 77 T CA -0.390 61.291 62.100 -0.699 0.000 0.977 77 T CB 2.347 70.894 68.868 -0.536 0.000 0.996 77 T HN 0.334 nan 8.240 nan 0.000 0.448 78 A N 2.618 125.393 122.820 -0.076 0.000 2.325 78 A HA 0.859 5.179 4.320 0.001 0.000 0.333 78 A C -1.530 176.047 177.584 -0.012 0.000 1.155 78 A CA -0.628 51.501 52.037 0.153 0.000 0.814 78 A CB 0.654 19.882 19.000 0.379 0.000 1.206 78 A HN 0.809 nan 8.150 nan 0.000 0.482 79 Y N 0.109 120.648 120.300 0.397 0.000 2.485 79 Y HA 0.600 5.151 4.550 0.001 0.000 0.345 79 Y C -0.310 175.588 175.900 -0.003 0.000 0.998 79 Y CA -0.867 57.368 58.100 0.225 0.000 1.059 79 Y CB 2.097 40.614 38.460 0.095 0.000 1.234 79 Y HN 0.613 nan 8.280 nan 0.000 0.461 80 L N 2.924 123.977 121.223 -0.284 0.000 2.349 80 L HA 0.541 4.882 4.340 0.001 0.000 0.278 80 L C -0.902 175.809 176.870 -0.265 0.000 0.996 80 L CA -0.421 54.062 54.840 -0.594 0.000 0.825 80 L CB 1.639 42.813 42.059 -1.475 0.000 1.243 80 L HN 0.762 nan 8.230 nan 0.000 0.412 81 Q N 4.088 123.793 119.800 -0.158 0.000 2.297 81 Q HA 0.854 5.195 4.340 0.001 0.000 0.268 81 Q C -1.898 173.964 176.000 -0.229 0.000 1.045 81 Q CA -0.816 54.887 55.803 -0.166 0.000 0.861 81 Q CB 1.806 30.468 28.738 -0.126 0.000 1.344 81 Q HN 0.818 nan 8.270 nan 0.000 0.452 82 L N 2.580 123.750 121.223 -0.087 0.000 2.592 82 L HA 0.418 4.759 4.340 0.001 0.000 0.258 82 L C -1.448 175.416 176.870 -0.010 0.000 0.926 82 L CA -0.823 53.987 54.840 -0.050 0.000 0.885 82 L CB 2.245 44.288 42.059 -0.026 0.000 1.380 82 L HN 0.840 nan 8.230 nan 0.000 0.415 83 N N -0.341 118.370 118.700 0.019 0.000 2.577 83 N HA 0.413 5.154 4.740 0.001 0.000 0.285 83 N C 0.034 175.588 175.510 0.073 0.000 1.309 83 N CA -0.943 52.131 53.050 0.040 0.000 0.798 83 N CB 0.509 39.017 38.487 0.033 0.000 1.463 83 N HN 0.303 nan 8.380 nan 0.000 0.518 84 N N -0.733 118.011 118.700 0.072 0.000 2.272 84 N HA -0.063 4.677 4.740 0.001 0.000 0.185 84 N C 1.520 177.093 175.510 0.105 0.000 1.014 84 N CA 1.459 54.562 53.050 0.088 0.000 0.870 84 N CB -0.664 37.868 38.487 0.075 0.000 0.975 84 N HN 0.837 nan 8.380 nan 0.000 0.433 85 G N 0.303 109.166 108.800 0.105 0.000 2.559 85 G HA2 -0.157 3.803 3.960 0.001 0.000 0.216 85 G HA3 -0.157 3.803 3.960 0.001 0.000 0.216 85 G C 0.890 175.902 174.900 0.187 0.000 1.126 85 G CA 0.408 45.583 45.100 0.125 0.000 0.778 85 G HN 0.252 nan 8.290 nan 0.000 0.543 86 D N 0.147 120.676 120.400 0.215 0.000 2.349 86 D HA 0.071 4.711 4.640 0.001 0.000 0.215 86 D C 1.322 177.823 176.300 0.335 0.000 1.016 86 D CA 0.035 54.238 54.000 0.339 0.000 0.870 86 D CB 0.114 41.085 40.800 0.285 0.000 0.917 86 D HN 0.285 nan 8.370 nan 0.000 0.524 87 M N 0.657 120.383 119.600 0.210 0.000 2.248 87 M HA 0.303 4.783 4.480 0.001 0.000 0.345 87 M C 0.912 177.272 176.300 0.100 0.000 1.243 87 M CA 0.790 56.188 55.300 0.163 0.000 1.090 87 M CB 0.876 33.551 32.600 0.125 0.000 1.683 87 M HN 0.110 nan 8.290 nan 0.000 0.450 88 G N 1.830 110.656 108.800 0.043 0.000 2.356 88 G HA2 0.088 4.049 3.960 0.001 0.000 0.288 88 G HA3 0.088 4.049 3.960 0.001 0.000 0.288 88 G C -1.556 173.240 174.900 -0.173 0.000 1.302 88 G CA -0.948 44.098 45.100 -0.091 0.000 0.887 88 G HN 0.540 nan 8.290 nan 0.000 0.521 89 T N 0.718 115.103 114.554 -0.282 0.000 2.779 89 T HA 0.631 4.981 4.350 0.001 0.000 0.280 89 T C -1.284 173.101 174.700 -0.525 0.000 0.987 89 T CA -0.013 61.889 62.100 -0.330 0.000 0.966 89 T CB 1.043 69.722 68.868 -0.315 0.000 0.933 89 T HN 0.393 nan 8.240 nan 0.000 0.442 90 Y N 2.023 122.197 120.300 -0.209 0.000 2.331 90 Y HA 0.586 5.136 4.550 0.001 0.000 0.338 90 Y C -0.371 175.470 175.900 -0.099 0.000 0.992 90 Y CA -1.136 56.945 58.100 -0.031 0.000 1.121 90 Y CB 0.963 39.483 38.460 0.101 0.000 1.184 90 Y HN 0.558 nan 8.280 nan 0.000 0.469 91 F N 2.445 122.647 119.950 0.420 0.000 2.482 91 F HA 0.494 5.021 4.527 0.001 0.000 0.331 91 F C 0.046 175.898 175.800 0.087 0.000 1.115 91 F CA -1.210 56.974 58.000 0.307 0.000 0.955 91 F CB 1.052 40.304 39.000 0.421 0.000 1.136 91 F HN 0.516 nan 8.300 nan 0.000 0.452 92 c N 0.920 119.482 118.600 -0.064 0.000 2.463 92 c HA 0.914 5.485 4.570 0.001 0.000 0.380 92 c C -0.122 173.687 174.090 -0.469 0.000 1.264 92 c CA -0.403 55.498 56.329 -0.713 0.000 2.161 92 c CB 0.162 42.037 42.510 -1.058 0.000 2.515 92 c HN 0.888 nan 8.230 nan 0.000 0.565 93 T N 1.884 116.041 114.554 -0.661 0.000 2.912 93 T HA 0.483 4.833 4.350 0.001 0.000 0.299 93 T C -0.620 173.790 174.700 -0.483 0.000 1.052 93 T CA -0.589 61.063 62.100 -0.748 0.000 0.996 93 T CB 1.210 69.286 68.868 -1.320 0.000 1.070 93 T HN 0.908 nan 8.240 nan 0.000 0.465 94 R N 1.384 121.680 120.500 -0.340 0.000 2.389 94 R HA 0.402 4.743 4.340 0.001 0.000 0.295 94 R C -0.098 176.113 176.300 -0.148 0.000 1.075 94 R CA -0.238 55.739 56.100 -0.206 0.000 1.005 94 R CB 0.391 30.562 30.300 -0.215 0.000 0.987 94 R HN 0.683 nan 8.270 nan 0.000 0.452 95 S N 2.543 118.200 115.700 -0.072 0.000 2.537 95 S HA -0.015 4.455 4.470 0.001 0.000 0.286 95 S C -0.331 174.310 174.600 0.069 0.000 1.299 95 S CA 0.064 58.235 58.200 -0.049 0.000 1.067 95 S CB 0.252 63.384 63.200 -0.112 0.000 0.864 95 S HN 0.598 nan 8.310 nan 0.000 0.494 96 H N 1.007 120.037 119.070 -0.066 0.000 2.679 96 H HA 0.442 4.998 4.556 0.001 0.000 0.367 96 H C 1.075 176.351 175.328 -0.086 0.000 1.162 96 H CA -1.028 55.009 56.048 -0.018 0.000 1.181 96 H CB 0.854 30.616 29.762 -0.000 0.000 1.693 96 H HN 0.537 nan 8.280 nan 0.000 0.538 97 R N 2.076 122.232 120.500 -0.572 0.000 2.134 97 R HA -0.194 4.146 4.340 0.001 0.000 0.248 97 R C 0.326 176.333 176.300 -0.488 0.000 1.143 97 R CA 2.554 58.342 56.100 -0.521 0.000 0.957 97 R CB -0.223 29.742 30.300 -0.559 0.000 0.867 97 R HN 0.605 nan 8.270 nan 0.000 0.441 98 F N -1.269 118.717 119.950 0.060 0.000 2.553 98 F HA 0.373 4.900 4.527 0.001 0.000 0.282 98 F C 1.536 177.394 175.800 0.096 0.000 1.089 98 F CA 0.455 58.519 58.000 0.107 0.000 1.411 98 F CB 0.294 39.368 39.000 0.124 0.000 1.125 98 F HN 0.190 nan 8.300 nan 0.000 0.610 99 G N -0.215 108.836 108.800 0.418 0.000 3.217 99 G HA2 0.658 4.619 3.960 0.001 0.000 0.213 99 G HA3 0.658 4.619 3.960 0.001 0.000 0.213 99 G C -1.534 173.398 174.900 0.053 0.000 1.294 99 G CA -0.610 44.557 45.100 0.113 0.000 0.987 99 G HN -0.067 nan 8.290 nan 0.000 0.584 100 L N 1.305 122.535 121.223 0.012 0.000 2.415 100 L HA 0.332 4.673 4.340 0.001 0.000 0.268 100 L C 0.064 176.939 176.870 0.008 0.000 0.984 100 L CA -0.777 54.019 54.840 -0.074 0.000 0.853 100 L CB 2.000 43.935 42.059 -0.206 0.000 1.215 100 L HN 0.767 nan 8.230 nan 0.000 0.419 101 D N 1.465 121.826 120.400 -0.064 0.000 2.394 101 D HA -0.072 4.569 4.640 0.001 0.000 0.237 101 D C 0.219 176.461 176.300 -0.097 0.000 1.028 101 D CA 0.893 54.834 54.000 -0.099 0.000 0.937 101 D CB -0.158 40.557 40.800 -0.142 0.000 1.072 101 D HN 0.200 nan 8.370 nan 0.000 0.457 102 Y N -0.549 119.715 120.300 -0.060 0.000 2.316 102 Y HA 0.378 4.928 4.550 0.001 0.000 0.331 102 Y C -0.376 175.520 175.900 -0.007 0.000 1.083 102 Y CA -0.689 57.413 58.100 0.002 0.000 1.206 102 Y CB 0.883 39.272 38.460 -0.118 0.000 1.195 102 Y HN -0.031 nan 8.280 nan 0.000 0.497 103 W N 1.384 122.714 121.300 0.050 0.000 2.736 103 W HA 0.622 5.282 4.660 0.000 0.000 0.335 103 W C 0.324 176.904 176.519 0.101 0.000 1.059 103 W CA -1.319 56.047 57.345 0.035 0.000 1.226 103 W CB 1.330 30.761 29.460 -0.049 0.000 1.416 103 W HN 0.685 nan 8.180 nan 0.000 0.505 104 G N 1.697 110.686 108.800 0.314 0.000 2.667 104 G HA2 0.169 4.130 3.960 0.001 0.000 0.250 104 G HA3 0.169 4.130 3.960 0.001 0.000 0.250 104 G C 0.706 175.847 174.900 0.403 0.000 1.212 104 G CA -0.369 44.897 45.100 0.277 0.000 0.874 104 G HN 0.556 nan 8.290 nan 0.000 0.561 105 Q N -0.068 119.901 119.800 0.282 0.000 2.451 105 Q HA 0.242 4.582 4.340 0.001 0.000 0.206 105 Q C 0.783 176.950 176.000 0.278 0.000 0.947 105 Q CA 0.878 56.844 55.803 0.273 0.000 0.937 105 Q CB -0.137 28.694 28.738 0.155 0.000 1.025 105 Q HN 1.801 nan 8.270 nan 0.000 0.511 106 G N 0.307 109.195 108.800 0.147 0.000 2.788 106 G HA2 -0.119 3.841 3.960 0.001 0.000 0.686 106 G HA3 -0.119 3.841 3.960 0.001 0.000 0.686 106 G C -0.942 173.879 174.900 -0.133 0.000 1.147 106 G CA -0.306 44.585 45.100 -0.349 0.000 0.755 106 G HN 0.155 nan 8.290 nan 0.000 0.634 107 T N 1.687 116.168 114.554 -0.122 0.000 2.864 107 T HA 0.668 5.019 4.350 0.001 0.000 0.299 107 T C 0.593 175.308 174.700 0.025 0.000 1.011 107 T CA 0.197 62.302 62.100 0.008 0.000 0.975 107 T CB 1.207 70.134 68.868 0.099 0.000 0.962 107 T HN 1.637 nan 8.240 nan 0.000 0.448 108 S N 2.527 118.226 115.700 -0.001 0.000 2.565 108 S HA 0.627 5.097 4.470 0.001 0.000 0.276 108 S C -0.121 174.526 174.600 0.077 0.000 1.326 108 S CA -0.614 57.597 58.200 0.019 0.000 1.045 108 S CB 0.760 63.950 63.200 -0.018 0.000 0.918 108 S HN 0.425 nan 8.310 nan 0.000 0.505 109 V N 3.081 123.075 119.914 0.132 0.000 2.444 109 V HA 0.479 4.599 4.120 0.001 0.000 0.294 109 V C -0.155 176.003 176.094 0.107 0.000 1.022 109 V CA -0.570 61.816 62.300 0.144 0.000 0.850 109 V CB 1.781 33.762 31.823 0.262 0.000 0.992 109 V HN 1.080 nan 8.190 nan 0.000 0.426 110 T N 4.321 118.913 114.554 0.064 0.000 2.797 110 T HA 0.595 4.946 4.350 0.001 0.000 0.279 110 T C -0.387 174.365 174.700 0.087 0.000 0.991 110 T CA -0.442 61.697 62.100 0.065 0.000 0.979 110 T CB 1.732 70.600 68.868 0.001 0.000 0.943 110 T HN 0.322 nan 8.240 nan 0.000 0.444 111 V N 2.946 122.929 119.914 0.114 0.000 2.357 111 V HA 0.773 4.893 4.120 0.001 0.000 0.284 111 V C -0.018 176.163 176.094 0.145 0.000 1.018 111 V CA -0.403 61.963 62.300 0.110 0.000 0.841 111 V CB 1.324 33.205 31.823 0.096 0.000 0.991 111 V HN 0.944 nan 8.190 nan 0.000 0.437 112 S N 2.430 118.223 115.700 0.155 0.000 2.543 112 S HA 0.358 4.828 4.470 0.001 0.000 0.274 112 S C 0.588 175.271 174.600 0.138 0.000 1.149 112 S CA 0.122 58.436 58.200 0.189 0.000 0.866 112 S CB 2.110 65.542 63.200 0.386 0.000 1.111 112 S HN 0.919 nan 8.310 nan 0.000 0.457 113 S N 2.139 117.891 115.700 0.086 0.000 2.575 113 S HA 0.461 4.932 4.470 0.001 0.000 0.215 113 S C 0.870 175.494 174.600 0.040 0.000 0.966 113 S CA 0.214 58.446 58.200 0.054 0.000 0.911 113 S CB -0.124 63.091 63.200 0.025 0.000 0.780 113 S HN 1.083 nan 8.310 nan 0.000 0.514 114 A N 1.882 124.719 122.820 0.029 0.000 2.406 114 A HA 0.431 4.752 4.320 0.001 0.000 0.243 114 A C 0.207 177.838 177.584 0.079 0.000 1.082 114 A CA -0.342 51.659 52.037 -0.060 0.000 0.786 114 A CB 0.133 18.876 19.000 -0.428 0.000 1.029 114 A HN 0.512 nan 8.150 nan 0.000 0.495 115 K N 0.681 121.109 120.400 0.047 0.000 2.185 115 K HA 0.353 4.673 4.320 0.001 0.000 0.271 115 K C -0.111 176.637 176.600 0.247 0.000 1.013 115 K CA -0.063 56.295 56.287 0.118 0.000 0.943 115 K CB 0.764 33.304 32.500 0.067 0.000 0.998 115 K HN 0.654 nan 8.250 nan 0.000 0.468 116 T N 2.305 117.012 114.554 0.255 0.000 2.888 116 T HA 0.075 4.426 4.350 0.001 0.000 0.301 116 T C -0.205 174.658 174.700 0.271 0.000 1.001 116 T CA 0.116 62.403 62.100 0.311 0.000 1.147 116 T CB 0.307 69.290 68.868 0.192 0.000 0.931 116 T HN 0.441 nan 8.240 nan 0.000 0.541 117 T N 6.657 121.418 114.554 0.346 0.000 2.812 117 T HA 0.449 4.799 4.350 0.001 0.000 0.282 117 T C -2.476 172.373 174.700 0.248 0.000 0.990 117 T CA -1.376 60.871 62.100 0.246 0.000 0.960 117 T CB 1.721 70.705 68.868 0.194 0.000 0.948 117 T HN 0.340 nan 8.240 nan 0.000 0.438 118 P HA 0.255 nan 4.420 nan 0.000 0.272 118 P C -2.705 174.601 177.300 0.009 0.000 1.223 118 P CA -1.557 61.611 63.100 0.113 0.000 0.784 118 P CB -0.220 31.536 31.700 0.094 0.000 0.923 119 P HA 0.139 nan 4.420 nan 0.000 0.277 119 P C -0.542 176.694 177.300 -0.106 0.000 1.240 119 P CA -0.150 62.904 63.100 -0.077 0.000 0.798 119 P CB 0.619 32.162 31.700 -0.260 0.000 0.979 120 S N 0.519 116.135 115.700 -0.142 0.000 2.462 120 S HA 0.399 4.870 4.470 0.001 0.000 0.294 120 S C -0.113 174.138 174.600 -0.582 0.000 1.144 120 S CA -0.593 57.398 58.200 -0.349 0.000 1.088 120 S CB 0.773 63.764 63.200 -0.347 0.000 1.009 120 S HN 0.204 nan 8.310 nan 0.000 0.484 121 V N 4.521 124.080 119.914 -0.592 0.000 2.378 121 V HA 0.435 4.555 4.120 0.001 0.000 0.288 121 V C -1.450 174.380 176.094 -0.441 0.000 1.016 121 V CA -0.651 61.387 62.300 -0.436 0.000 0.840 121 V CB 0.546 32.228 31.823 -0.235 0.000 0.994 121 V HN 0.784 nan 8.190 nan 0.000 0.431 122 Y N 6.005 126.315 120.300 0.016 0.000 2.393 122 Y HA 0.561 5.112 4.550 0.001 0.000 0.341 122 Y C -2.197 173.726 175.900 0.039 0.000 0.988 122 Y CA -3.425 54.692 58.100 0.028 0.000 1.078 122 Y CB 1.786 40.267 38.460 0.034 0.000 1.203 122 Y HN 0.412 nan 8.280 nan 0.000 0.453 123 P HA 0.187 nan 4.420 nan 0.000 0.276 123 P C -0.870 176.517 177.300 0.144 0.000 1.230 123 P CA -0.026 63.168 63.100 0.158 0.000 0.776 123 P CB 1.286 33.073 31.700 0.145 0.000 0.888 124 L N 2.567 123.866 121.223 0.127 0.000 2.313 124 L HA 0.560 4.900 4.340 0.001 0.000 0.273 124 L C 0.506 177.380 176.870 0.006 0.000 1.028 124 L CA -0.676 54.210 54.840 0.076 0.000 0.871 124 L CB 1.101 43.209 42.059 0.083 0.000 1.242 124 L HN 0.358 nan 8.230 nan 0.000 0.434 125 A N 4.111 126.942 122.820 0.018 0.000 2.324 125 A HA 0.867 5.187 4.320 0.001 0.000 0.330 125 A C -2.321 175.273 177.584 0.018 0.000 1.165 125 A CA -1.400 50.632 52.037 -0.009 0.000 0.813 125 A CB 0.405 19.485 19.000 0.133 0.000 1.197 125 A HN 0.437 nan 8.150 nan 0.000 0.484 126 P HA 0.274 nan 4.420 nan 0.000 0.266 126 P C 0.657 178.008 177.300 0.085 0.000 1.195 126 P CA 0.316 63.444 63.100 0.047 0.000 0.768 126 P CB 0.461 32.211 31.700 0.084 0.000 0.838 127 G N 1.183 110.017 108.800 0.057 0.000 2.630 127 G HA2 -0.003 3.958 3.960 0.001 0.000 0.236 127 G HA3 -0.003 3.958 3.960 0.001 0.000 0.236 127 G C 1.131 176.070 174.900 0.065 0.000 1.248 127 G CA -0.329 44.803 45.100 0.054 0.000 0.844 127 G HN 0.429 nan 8.290 nan 0.000 0.588 128 S N 0.670 116.403 115.700 0.055 0.000 2.419 128 S HA -0.083 4.387 4.470 0.001 0.000 0.233 128 S C 2.292 176.918 174.600 0.043 0.000 1.016 128 S CA 1.314 59.545 58.200 0.051 0.000 0.974 128 S CB -0.066 63.157 63.200 0.039 0.000 0.786 128 S HN 0.861 nan 8.310 nan 0.000 0.492 129 A N 0.310 123.152 122.820 0.036 0.000 2.423 129 A HA 0.717 5.037 4.320 0.001 0.000 0.246 129 A C 0.868 178.471 177.584 0.031 0.000 1.278 129 A CA 0.129 52.184 52.037 0.029 0.000 0.903 129 A CB -0.213 18.799 19.000 0.021 0.000 0.997 129 A HN 0.432 nan 8.150 nan 0.000 0.510 137 M N 2.433 122.048 119.600 0.025 0.000 2.456 137 M HA 0.742 5.223 4.480 0.001 0.000 0.324 137 M C -0.830 175.484 176.300 0.023 0.000 1.124 137 M CA -0.840 54.471 55.300 0.018 0.000 0.959 137 M CB 1.656 34.259 32.600 0.004 0.000 1.692 137 M HN 0.235 nan 8.290 nan 0.000 0.444 138 V N 2.211 122.135 119.914 0.017 0.000 2.735 138 V HA 0.708 4.829 4.120 0.001 0.000 0.310 138 V C -0.786 175.257 176.094 -0.086 0.000 1.061 138 V CA -0.131 62.171 62.300 0.003 0.000 0.913 138 V CB 2.382 34.265 31.823 0.099 0.000 1.005 138 V HN 0.953 nan 8.190 nan 0.000 0.428 139 T N 7.850 122.336 114.554 -0.113 0.000 2.797 139 T HA 0.698 5.048 4.350 0.001 0.000 0.279 139 T C -0.511 174.038 174.700 -0.251 0.000 0.991 139 T CA -0.229 61.772 62.100 -0.165 0.000 0.979 139 T CB 1.090 69.907 68.868 -0.085 0.000 0.943 139 T HN 0.563 nan 8.240 nan 0.000 0.444 140 L N 1.335 122.351 121.223 -0.344 0.000 2.257 140 L HA 0.979 5.319 4.340 0.001 0.000 0.257 140 L C 0.468 177.207 176.870 -0.219 0.000 1.033 140 L CA -1.078 53.541 54.840 -0.369 0.000 0.835 140 L CB 2.310 44.014 42.059 -0.591 0.000 1.398 140 L HN 0.823 nan 8.230 nan 0.000 0.429 141 G N -0.869 107.938 108.800 0.011 0.000 2.600 141 G HA2 0.569 4.529 3.960 0.001 0.000 0.293 141 G HA3 0.569 4.529 3.960 0.001 0.000 0.293 141 G C -2.270 172.892 174.900 0.436 0.000 1.408 141 G CA -0.332 44.932 45.100 0.274 0.000 0.782 141 G HN 0.573 nan 8.290 nan 0.000 0.482 142 c N -0.350 118.500 118.600 0.417 0.000 2.547 142 c HA 0.715 5.285 4.570 0.001 0.000 0.313 142 c C -0.554 173.635 174.090 0.165 0.000 1.191 142 c CA -0.579 55.870 56.329 0.200 0.000 1.474 142 c CB 0.884 43.383 42.510 -0.018 0.000 2.081 142 c HN 0.786 nan 8.230 nan 0.000 0.476 143 L N 4.559 125.870 121.223 0.147 0.000 2.282 143 L HA 0.769 5.109 4.340 0.001 0.000 0.288 143 L C -0.734 176.179 176.870 0.073 0.000 1.033 143 L CA 0.162 55.095 54.840 0.156 0.000 0.807 143 L CB 1.307 43.511 42.059 0.241 0.000 1.209 143 L HN 0.492 nan 8.230 nan 0.000 0.423 144 V N 5.683 125.645 119.914 0.080 0.000 2.325 144 V HA 0.468 4.588 4.120 0.001 0.000 0.280 144 V C -0.223 175.970 176.094 0.164 0.000 1.016 144 V CA -0.681 61.635 62.300 0.026 0.000 0.818 144 V CB 1.047 32.862 31.823 -0.013 0.000 1.019 144 V HN 0.763 nan 8.190 nan 0.000 0.434 145 K N 3.128 123.588 120.400 0.099 0.000 2.324 145 K HA 0.653 4.973 4.320 0.001 0.000 0.253 145 K C 0.583 177.273 176.600 0.151 0.000 0.932 145 K CA 0.135 56.514 56.287 0.153 0.000 0.799 145 K CB 1.725 34.335 32.500 0.185 0.000 1.154 145 K HN 0.941 nan 8.250 nan 0.000 0.425 146 G N 3.579 112.444 108.800 0.108 0.000 2.326 146 G HA2 -0.263 3.697 3.960 0.001 0.000 0.286 146 G HA3 -0.263 3.697 3.960 0.001 0.000 0.286 146 G C -0.841 174.123 174.900 0.107 0.000 1.096 146 G CA 0.784 45.920 45.100 0.060 0.000 1.003 146 G HN 0.642 nan 8.290 nan 0.000 0.503 147 Y N -1.983 118.348 120.300 0.052 0.000 2.587 147 Y HA 0.895 5.446 4.550 0.001 0.000 0.337 147 Y C -0.451 175.615 175.900 0.277 0.000 1.065 147 Y CA -3.089 55.011 58.100 0.000 0.000 1.126 147 Y CB 1.558 39.798 38.460 -0.368 0.000 1.279 147 Y HN 0.491 nan 8.280 nan 0.000 0.489 148 F N 2.753 122.886 119.950 0.304 0.000 2.654 148 F HA 0.632 5.159 4.527 0.001 0.000 0.314 148 F C -3.068 173.020 175.800 0.479 0.000 1.116 148 F CA -2.065 56.163 58.000 0.380 0.000 1.017 148 F CB 2.307 41.439 39.000 0.219 0.000 1.285 148 F HN 0.439 nan 8.300 nan 0.000 0.448 149 P HA 0.240 nan 4.420 nan 0.000 0.301 149 P C -0.961 176.295 177.300 -0.074 0.000 1.309 149 P CA -0.291 62.299 63.100 -0.851 0.000 0.782 149 P CB 0.972 32.043 31.700 -1.047 0.000 1.282 150 E N 0.359 120.336 120.200 -0.371 0.000 2.418 150 E HA 0.134 4.484 4.350 0.001 0.000 0.261 150 E C -1.763 174.766 176.600 -0.119 0.000 1.070 150 E CA -0.675 55.595 56.400 -0.216 0.000 0.931 150 E CB -0.321 29.113 29.700 -0.444 0.000 0.954 150 E HN 0.414 nan 8.360 nan 0.000 0.439 151 P HA 0.285 nan 4.420 nan 0.000 0.288 151 P C -0.778 176.522 177.300 -0.001 0.000 1.297 151 P CA -0.573 62.511 63.100 -0.026 0.000 0.864 151 P CB 1.247 32.920 31.700 -0.045 0.000 1.237 152 V N -3.241 116.617 119.914 -0.093 0.000 2.960 152 V HA 0.892 5.012 4.120 0.001 0.000 0.315 152 V C -0.267 175.763 176.094 -0.106 0.000 1.087 152 V CA -0.743 61.455 62.300 -0.171 0.000 0.982 152 V CB 1.218 32.767 31.823 -0.456 0.000 1.039 152 V HN 0.788 nan 8.190 nan 0.000 0.437 153 T N -0.203 114.290 114.554 -0.103 0.000 2.841 153 T HA 0.818 5.169 4.350 0.001 0.000 0.283 153 T C -0.786 173.853 174.700 -0.102 0.000 1.000 153 T CA -0.670 61.384 62.100 -0.076 0.000 0.977 153 T CB 1.467 70.299 68.868 -0.059 0.000 0.979 153 T HN 0.948 nan 8.240 nan 0.000 0.446 154 V N 3.326 123.188 119.914 -0.086 0.000 2.588 154 V HA 0.785 4.905 4.120 0.001 0.000 0.304 154 V C 0.385 176.410 176.094 -0.115 0.000 1.042 154 V CA -0.623 61.594 62.300 -0.139 0.000 0.877 154 V CB 1.787 33.539 31.823 -0.118 0.000 0.996 154 V HN 1.325 nan 8.190 nan 0.000 0.425 155 T N 0.135 114.574 114.554 -0.191 0.000 2.888 155 T HA 0.763 5.113 4.350 0.001 0.000 0.288 155 T C -1.516 173.020 174.700 -0.273 0.000 1.063 155 T CA -0.741 61.297 62.100 -0.103 0.000 1.010 155 T CB 2.045 70.894 68.868 -0.033 0.000 1.214 155 T HN 0.447 nan 8.240 nan 0.000 0.533 156 W N 0.659 121.949 121.300 -0.017 0.000 2.683 156 W HA 0.536 5.196 4.660 0.000 0.000 0.329 156 W C -0.145 176.372 176.519 -0.004 0.000 1.037 156 W CA -0.392 56.947 57.345 -0.012 0.000 1.232 156 W CB 1.102 30.550 29.460 -0.020 0.000 1.390 156 W HN 0.856 nan 8.180 nan 0.000 0.465 157 N N 1.704 120.533 118.700 0.216 0.000 2.721 157 N HA -0.248 4.492 4.740 0.001 0.000 0.249 157 N C 0.272 175.830 175.510 0.080 0.000 1.072 157 N CA 1.683 54.815 53.050 0.137 0.000 0.710 157 N CB -1.655 36.923 38.487 0.152 0.000 0.993 157 N HN 0.492 nan 8.380 nan 0.000 0.547 158 S N -3.190 112.536 115.700 0.043 0.000 3.521 158 S HA -0.141 4.330 4.470 0.001 0.000 0.328 158 S C 1.385 176.003 174.600 0.030 0.000 1.165 158 S CA 1.782 59.994 58.200 0.020 0.000 0.941 158 S CB -1.484 61.725 63.200 0.015 0.000 0.951 158 S HN 1.634 nan 8.310 nan 0.000 0.539 159 G N -0.990 107.841 108.800 0.052 0.000 2.218 159 G HA2 -0.271 3.690 3.960 0.001 0.000 0.216 159 G HA3 -0.271 3.690 3.960 0.001 0.000 0.216 159 G C 0.789 175.721 174.900 0.054 0.000 0.994 159 G CA 0.560 45.689 45.100 0.049 0.000 0.637 159 G HN 0.750 nan 8.290 nan 0.000 0.505 160 S N -0.135 115.603 115.700 0.063 0.000 2.423 160 S HA 0.227 4.697 4.470 0.001 0.000 0.231 160 S C 0.928 175.561 174.600 0.055 0.000 1.014 160 S CA 0.776 59.008 58.200 0.055 0.000 0.965 160 S CB -0.062 63.172 63.200 0.058 0.000 0.785 160 S HN 0.490 nan 8.310 nan 0.000 0.495 161 L N 0.981 122.254 121.223 0.084 0.000 2.333 161 L HA 0.473 4.814 4.340 0.001 0.000 0.280 161 L C 0.605 177.514 176.870 0.065 0.000 1.004 161 L CA -0.310 54.564 54.840 0.056 0.000 0.820 161 L CB 1.950 44.043 42.059 0.056 0.000 1.247 161 L HN 0.166 nan 8.230 nan 0.000 0.416 162 S N -1.408 114.294 115.700 0.004 0.000 2.462 162 S HA -0.077 4.394 4.470 0.001 0.000 0.269 162 S C 1.408 175.967 174.600 -0.067 0.000 1.005 162 S CA 0.372 58.570 58.200 -0.003 0.000 1.260 162 S CB -0.050 63.160 63.200 0.017 0.000 0.990 162 S HN 0.543 nan 8.310 nan 0.000 0.477 163 S N 1.831 117.487 115.700 -0.074 0.000 2.406 163 S HA 0.196 4.666 4.470 0.001 0.000 0.228 163 S C 1.775 176.279 174.600 -0.161 0.000 1.020 163 S CA 1.033 59.173 58.200 -0.100 0.000 0.965 163 S CB -1.062 62.098 63.200 -0.068 0.000 0.798 163 S HN 0.811 nan 8.310 nan 0.000 0.488 164 G N 0.898 109.596 108.800 -0.169 0.000 3.181 164 G HA2 0.423 4.383 3.960 0.001 0.000 0.219 164 G HA3 0.423 4.383 3.960 0.001 0.000 0.219 164 G C 0.004 174.715 174.900 -0.315 0.000 1.182 164 G CA -0.226 44.744 45.100 -0.216 0.000 0.791 164 G HN 0.397 nan 8.290 nan 0.000 0.537 165 V N 1.366 121.079 119.914 -0.334 0.000 2.472 165 V HA 0.376 4.497 4.120 0.001 0.000 0.290 165 V C -0.599 175.226 176.094 -0.449 0.000 1.037 165 V CA -0.919 61.195 62.300 -0.309 0.000 0.908 165 V CB 1.451 33.212 31.823 -0.104 0.000 0.985 165 V HN 0.290 nan 8.190 nan 0.000 0.454 166 H N 2.157 121.151 119.070 -0.126 0.000 2.762 166 H HA 0.362 4.919 4.556 0.001 0.000 0.310 166 H C -0.501 174.647 175.328 -0.300 0.000 1.004 166 H CA -0.364 55.506 56.048 -0.297 0.000 1.267 166 H CB 1.782 31.280 29.762 -0.441 0.000 1.437 166 H HN 0.535 nan 8.280 nan 0.000 0.498 167 T N 5.173 119.648 114.554 -0.131 0.000 2.743 167 T HA 0.266 4.617 4.350 0.001 0.000 0.292 167 T C 0.290 174.924 174.700 -0.110 0.000 0.972 167 T CA -0.445 61.651 62.100 -0.007 0.000 0.967 167 T CB -0.073 68.840 68.868 0.074 0.000 0.926 167 T HN 0.176 nan 8.240 nan 0.000 0.459 168 F N 3.997 124.020 119.950 0.123 0.000 2.399 168 F HA 0.381 4.908 4.527 0.001 0.000 0.342 168 F C -1.642 174.214 175.800 0.093 0.000 1.106 168 F CA -2.527 55.531 58.000 0.097 0.000 1.196 168 F CB 0.057 39.107 39.000 0.084 0.000 1.163 168 F HN 0.336 nan 8.300 nan 0.000 0.547 169 P HA 0.072 nan 4.420 nan 0.000 0.265 169 P C -0.735 176.687 177.300 0.203 0.000 1.187 169 P CA -0.168 63.039 63.100 0.178 0.000 0.766 169 P CB 0.351 32.139 31.700 0.147 0.000 0.820 170 A N 2.908 125.841 122.820 0.189 0.000 2.425 170 A HA 0.420 4.740 4.320 0.001 0.000 0.242 170 A C 0.174 177.897 177.584 0.231 0.000 1.077 170 A CA -0.176 51.997 52.037 0.227 0.000 0.781 170 A CB -0.114 19.022 19.000 0.227 0.000 1.020 170 A HN 0.472 nan 8.150 nan 0.000 0.494 171 V N 0.494 120.529 119.914 0.203 0.000 2.555 171 V HA 0.696 4.817 4.120 0.001 0.000 0.302 171 V C -0.437 175.689 176.094 0.055 0.000 1.038 171 V CA -0.996 61.385 62.300 0.135 0.000 0.887 171 V CB 1.251 33.116 31.823 0.069 0.000 0.991 171 V HN 0.832 nan 8.190 nan 0.000 0.434 172 L N 3.837 125.034 121.223 -0.043 0.000 2.265 172 L HA 0.719 5.060 4.340 0.001 0.000 0.288 172 L C -0.213 176.553 176.870 -0.174 0.000 1.058 172 L CA 0.388 55.048 54.840 -0.299 0.000 0.809 172 L CB 1.097 42.951 42.059 -0.342 0.000 1.179 172 L HN 1.024 nan 8.230 nan 0.000 0.429 173 Q N 2.928 122.614 119.800 -0.188 0.000 2.263 173 Q HA 0.471 4.812 4.340 0.001 0.000 0.266 173 Q C -0.229 175.690 176.000 -0.135 0.000 1.002 173 Q CA -0.150 55.581 55.803 -0.120 0.000 0.790 173 Q CB 1.703 30.397 28.738 -0.074 0.000 1.272 173 Q HN 0.652 nan 8.270 nan 0.000 0.435 174 S N 4.249 119.879 115.700 -0.117 0.000 3.682 174 S HA -0.162 4.309 4.470 0.001 0.000 0.354 174 S C -0.500 174.012 174.600 -0.146 0.000 1.034 174 S CA 1.014 59.148 58.200 -0.109 0.000 1.084 174 S CB -1.357 61.796 63.200 -0.078 0.000 0.903 174 S HN 0.965 nan 8.310 nan 0.000 0.470 175 D N -1.720 118.561 120.400 -0.198 0.000 3.076 175 D HA -0.195 4.445 4.640 0.001 0.000 0.218 175 D C -0.125 176.009 176.300 -0.277 0.000 1.156 175 D CA 1.507 55.347 54.000 -0.267 0.000 0.921 175 D CB -1.252 39.392 40.800 -0.259 0.000 1.113 175 D HN 0.637 nan 8.370 nan 0.000 0.418 176 L N -0.291 120.775 121.223 -0.262 0.000 2.401 176 L HA 0.473 4.813 4.340 0.001 0.000 0.266 176 L C -0.269 176.383 176.870 -0.363 0.000 0.991 176 L CA -1.075 53.640 54.840 -0.208 0.000 0.818 176 L CB 1.545 43.546 42.059 -0.097 0.000 1.321 176 L HN -0.221 nan 8.230 nan 0.000 0.413 177 Y N 0.303 120.397 120.300 -0.343 0.000 2.320 177 Y HA 0.545 5.095 4.550 0.001 0.000 0.324 177 Y C 0.327 175.917 175.900 -0.516 0.000 1.190 177 Y CA -0.269 57.502 58.100 -0.548 0.000 1.215 177 Y CB 2.025 39.889 38.460 -0.994 0.000 1.221 177 Y HN 0.372 nan 8.280 nan 0.000 0.486 178 T N 4.355 118.889 114.554 -0.033 0.000 2.916 178 T HA 0.577 4.928 4.350 0.001 0.000 0.298 178 T C -1.520 173.300 174.700 0.200 0.000 1.031 178 T CA -0.691 61.473 62.100 0.107 0.000 0.993 178 T CB 1.201 70.114 68.868 0.076 0.000 1.045 178 T HN 0.577 nan 8.240 nan 0.000 0.454 179 L N 2.362 123.750 121.223 0.275 0.000 2.393 179 L HA 0.910 5.250 4.340 0.001 0.000 0.260 179 L C -0.811 176.186 176.870 0.212 0.000 1.002 179 L CA -0.490 54.502 54.840 0.255 0.000 0.818 179 L CB 2.092 44.330 42.059 0.298 0.000 1.369 179 L HN 0.796 nan 8.230 nan 0.000 0.412 180 S N 1.433 117.275 115.700 0.237 0.000 2.599 180 S HA 0.783 5.253 4.470 0.001 0.000 0.294 180 S C -0.880 173.966 174.600 0.409 0.000 1.094 180 S CA -0.665 57.685 58.200 0.249 0.000 0.931 180 S CB 1.814 65.100 63.200 0.145 0.000 1.093 180 S HN 0.704 nan 8.310 nan 0.000 0.488 181 S N 1.006 116.945 115.700 0.399 0.000 2.571 181 S HA 0.719 5.190 4.470 0.001 0.000 0.284 181 S C -0.602 174.299 174.600 0.500 0.000 1.128 181 S CA -0.491 57.998 58.200 0.482 0.000 0.970 181 S CB 1.113 64.589 63.200 0.461 0.000 1.039 181 S HN 1.278 nan 8.310 nan 0.000 0.485 182 S N 2.951 118.885 115.700 0.389 0.000 2.638 182 S HA 0.859 5.330 4.470 0.001 0.000 0.298 182 S C -0.707 173.755 174.600 -0.230 0.000 1.111 182 S CA -0.711 57.567 58.200 0.130 0.000 1.027 182 S CB 1.628 64.949 63.200 0.202 0.000 1.064 182 S HN 0.978 nan 8.310 nan 0.000 0.525 183 V N 1.577 121.152 119.914 -0.564 0.000 2.686 183 V HA 0.667 4.787 4.120 0.001 0.000 0.306 183 V C -1.094 174.734 176.094 -0.444 0.000 1.065 183 V CA -0.166 61.703 62.300 -0.719 0.000 0.894 183 V CB 2.200 33.165 31.823 -1.431 0.000 1.004 183 V HN 1.137 nan 8.190 nan 0.000 0.424 184 T N 6.411 120.792 114.554 -0.288 0.000 2.786 184 T HA 0.680 5.031 4.350 0.001 0.000 0.283 184 T C -0.508 174.105 174.700 -0.145 0.000 0.992 184 T CA -0.312 61.682 62.100 -0.176 0.000 0.954 184 T CB 1.228 70.042 68.868 -0.090 0.000 0.934 184 T HN 1.078 nan 8.240 nan 0.000 0.440 185 V N 1.644 121.493 119.914 -0.109 0.000 3.040 185 V HA 0.815 4.936 4.120 0.001 0.000 0.312 185 V C -3.067 173.025 176.094 -0.003 0.000 1.115 185 V CA -3.414 58.854 62.300 -0.053 0.000 0.998 185 V CB 1.727 33.529 31.823 -0.035 0.000 1.042 185 V HN 0.439 nan 8.190 nan 0.000 0.433 186 P HA 0.164 nan 4.420 nan 0.000 0.268 186 P C 0.990 178.330 177.300 0.067 0.000 1.208 186 P CA 0.477 63.596 63.100 0.032 0.000 0.777 186 P CB 0.694 32.409 31.700 0.025 0.000 0.875 187 S N -0.184 115.558 115.700 0.070 0.000 2.447 187 S HA -0.140 4.330 4.470 0.001 0.000 0.233 187 S C 1.945 176.590 174.600 0.075 0.000 1.006 187 S CA 1.257 59.516 58.200 0.098 0.000 0.957 187 S CB -1.045 62.200 63.200 0.076 0.000 0.773 187 S HN 0.429 nan 8.310 nan 0.000 0.507 188 S N 1.111 116.841 115.700 0.051 0.000 2.507 188 S HA -0.060 4.410 4.470 0.001 0.000 0.235 188 S C 1.847 176.475 174.600 0.047 0.000 0.988 188 S CA 1.423 59.644 58.200 0.035 0.000 0.944 188 S CB -0.690 62.525 63.200 0.025 0.000 0.762 188 S HN 0.832 nan 8.310 nan 0.000 0.526 189 T N -2.253 112.349 114.554 0.080 0.000 3.023 189 T HA 0.167 4.517 4.350 0.001 0.000 0.249 189 T C -0.180 174.629 174.700 0.182 0.000 1.050 189 T CA -0.301 61.861 62.100 0.103 0.000 1.088 189 T CB -0.005 68.916 68.868 0.087 0.000 0.946 189 T HN 0.472 nan 8.240 nan 0.000 0.480 190 W N 2.119 123.419 121.300 -0.000 0.000 2.883 190 W HA 0.554 5.214 4.660 0.001 0.000 0.335 190 W C -2.457 174.067 176.519 0.007 0.000 1.083 190 W CA -2.257 55.092 57.345 0.007 0.000 1.233 190 W CB 2.143 31.605 29.460 0.004 0.000 1.412 190 W HN -0.180 nan 8.180 nan 0.000 0.490 191 P HA -0.044 nan 4.420 nan 0.000 0.255 191 P C 1.212 178.221 177.300 -0.486 0.000 1.248 191 P CA 1.065 63.412 63.100 -1.255 0.000 0.807 191 P CB 0.289 31.139 31.700 -1.416 0.000 1.150 192 S N -0.943 114.614 115.700 -0.239 0.000 2.383 192 S HA -0.096 4.374 4.470 0.001 0.000 0.229 192 S C 0.934 175.498 174.600 -0.061 0.000 1.030 192 S CA 0.782 58.908 58.200 -0.123 0.000 1.002 192 S CB -0.643 62.517 63.200 -0.068 0.000 0.829 192 S HN 0.100 nan 8.310 nan 0.000 0.467 193 E N 1.511 121.706 120.200 -0.009 0.000 2.222 193 E HA 0.416 4.766 4.350 0.001 0.000 0.272 193 E C -0.695 175.972 176.600 0.113 0.000 0.982 193 E CA -0.466 55.965 56.400 0.051 0.000 0.842 193 E CB 1.068 30.814 29.700 0.077 0.000 1.144 193 E HN 0.114 nan 8.360 nan 0.000 0.397 194 T N 1.061 115.686 114.554 0.119 0.000 2.870 194 T HA 0.265 4.615 4.350 0.001 0.000 0.300 194 T C -0.027 174.815 174.700 0.237 0.000 0.989 194 T CA -0.208 61.995 62.100 0.171 0.000 1.139 194 T CB 0.271 69.209 68.868 0.116 0.000 0.920 194 T HN 0.088 nan 8.240 nan 0.000 0.537 195 V N 4.336 124.452 119.914 0.336 0.000 2.483 195 V HA 0.529 4.649 4.120 0.001 0.000 0.297 195 V C 0.032 176.325 176.094 0.332 0.000 1.027 195 V CA -0.728 61.767 62.300 0.326 0.000 0.855 195 V CB 2.078 34.062 31.823 0.268 0.000 0.995 195 V HN 0.978 nan 8.190 nan 0.000 0.424 196 T N 3.313 118.053 114.554 0.309 0.000 2.886 196 T HA 0.394 4.745 4.350 0.001 0.000 0.292 196 T C -0.343 174.321 174.700 -0.059 0.000 1.012 196 T CA -0.465 61.719 62.100 0.140 0.000 0.982 196 T CB 1.435 70.344 68.868 0.069 0.000 1.018 196 T HN 0.964 nan 8.240 nan 0.000 0.451 197 c N 2.913 121.242 118.600 -0.452 0.000 2.350 197 c HA 0.733 5.303 4.570 0.001 0.000 0.348 197 c C -0.133 173.662 174.090 -0.491 0.000 1.260 197 c CA -0.988 54.759 56.329 -0.970 0.000 1.966 197 c CB -0.997 40.545 42.510 -1.613 0.000 2.380 197 c HN 0.911 nan 8.230 nan 0.000 0.535 198 N N 2.359 120.795 118.700 -0.440 0.000 2.476 198 N HA 0.582 5.323 4.740 0.001 0.000 0.257 198 N C -1.097 174.265 175.510 -0.248 0.000 0.970 198 N CA -0.481 52.418 53.050 -0.251 0.000 0.938 198 N CB 1.819 40.208 38.487 -0.164 0.000 1.144 198 N HN 0.640 nan 8.380 nan 0.000 0.500 199 V N 1.183 120.973 119.914 -0.206 0.000 2.459 199 V HA 0.837 4.957 4.120 0.001 0.000 0.295 199 V C -0.263 175.748 176.094 -0.138 0.000 1.029 199 V CA -0.777 61.410 62.300 -0.189 0.000 0.874 199 V CB 1.372 33.072 31.823 -0.205 0.000 0.985 199 V HN 0.761 nan 8.190 nan 0.000 0.438 200 A N 2.925 125.671 122.820 -0.123 0.000 2.356 200 A HA 0.681 5.002 4.320 0.001 0.000 0.310 200 A C -0.801 176.748 177.584 -0.057 0.000 1.075 200 A CA -0.506 51.482 52.037 -0.082 0.000 0.746 200 A CB 1.001 19.959 19.000 -0.071 0.000 1.221 200 A HN 0.978 nan 8.150 nan 0.000 0.443 201 H N 4.441 123.414 119.070 -0.162 0.000 2.736 201 H HA 0.278 4.835 4.556 0.001 0.000 0.271 201 H C -2.183 173.085 175.328 -0.100 0.000 1.184 201 H CA -1.987 53.959 56.048 -0.170 0.000 1.378 201 H CB 1.489 31.139 29.762 -0.188 0.000 1.428 201 H HN 0.378 nan 8.280 nan 0.000 0.500 202 P HA -0.165 nan 4.420 nan 0.000 0.216 202 P C 1.403 178.533 177.300 -0.283 0.000 1.150 202 P CA 1.680 64.654 63.100 -0.210 0.000 0.843 202 P CB 0.229 31.837 31.700 -0.154 0.000 0.787 203 A N 0.051 122.569 122.820 -0.503 0.000 1.940 203 A HA -0.180 4.140 4.320 0.001 0.000 0.219 203 A C 2.179 179.618 177.584 -0.241 0.000 1.176 203 A CA 2.354 54.158 52.037 -0.387 0.000 0.631 203 A CB -1.440 17.296 19.000 -0.440 0.000 0.814 203 A HN 0.371 nan 8.150 nan 0.000 0.446 204 S N -2.083 113.465 115.700 -0.253 0.000 2.556 204 S HA 0.256 4.726 4.470 0.001 0.000 0.216 204 S C 0.623 175.222 174.600 -0.001 0.000 0.970 204 S CA 0.735 58.943 58.200 0.014 0.000 0.912 204 S CB -0.266 63.078 63.200 0.240 0.000 0.790 204 S HN 0.773 nan 8.310 nan 0.000 0.504 205 S N 1.431 117.097 115.700 -0.056 0.000 3.587 205 S HA -0.141 4.330 4.470 0.001 0.000 0.337 205 S C 0.340 174.931 174.600 -0.015 0.000 1.119 205 S CA 1.026 59.204 58.200 -0.038 0.000 0.976 205 S CB -2.596 60.590 63.200 -0.025 0.000 0.922 205 S HN 1.054 nan 8.310 nan 0.000 0.503 206 T N -0.615 113.941 114.554 0.003 0.000 2.829 206 T HA 0.687 5.038 4.350 0.001 0.000 0.282 206 T C -0.550 174.139 174.700 -0.018 0.000 0.990 206 T CA -0.739 61.365 62.100 0.006 0.000 1.028 206 T CB 1.913 70.799 68.868 0.030 0.000 0.951 206 T HN 0.229 nan 8.240 nan 0.000 0.460 207 K N 2.146 122.527 120.400 -0.031 0.000 2.507 207 K HA 0.628 4.949 4.320 0.001 0.000 0.252 207 K C -1.509 175.059 176.600 -0.054 0.000 0.943 207 K CA -0.802 55.456 56.287 -0.047 0.000 0.808 207 K CB 2.276 34.751 32.500 -0.042 0.000 1.142 207 K HN 0.492 nan 8.250 nan 0.000 0.426 208 V N 2.556 122.424 119.914 -0.076 0.000 2.638 208 V HA 0.319 4.440 4.120 0.001 0.000 0.306 208 V C -0.931 175.104 176.094 -0.098 0.000 1.052 208 V CA -1.004 61.248 62.300 -0.080 0.000 0.885 208 V CB 2.084 33.851 31.823 -0.094 0.000 0.999 208 V HN 0.702 nan 8.190 nan 0.000 0.424 209 D N 3.373 123.727 120.400 -0.076 0.000 2.308 209 D HA 0.452 5.092 4.640 0.001 0.000 0.242 209 D C -0.511 175.751 176.300 -0.063 0.000 1.059 209 D CA -0.558 53.393 54.000 -0.081 0.000 0.830 209 D CB 2.522 43.293 40.800 -0.049 0.000 1.161 209 D HN 0.358 nan 8.370 nan 0.000 0.494 210 K N 2.007 122.355 120.400 -0.087 0.000 2.507 210 K HA 0.170 4.490 4.320 0.001 0.000 0.253 210 K C -0.478 176.128 176.600 0.010 0.000 0.969 210 K CA -0.678 55.587 56.287 -0.037 0.000 0.908 210 K CB 0.941 33.410 32.500 -0.052 0.000 1.127 210 K HN 0.103 nan 8.250 nan 0.000 0.437 211 K N 5.118 125.555 120.400 0.061 0.000 2.412 211 K HA 0.137 4.458 4.320 0.001 0.000 0.281 211 K C -0.264 176.442 176.600 0.177 0.000 1.027 211 K CA -0.383 55.980 56.287 0.127 0.000 0.989 211 K CB 0.446 33.018 32.500 0.121 0.000 0.935 211 K HN 0.533 nan 8.250 nan 0.000 0.475 212 I N 6.602 127.325 120.570 0.255 0.000 2.352 212 I HA 0.203 4.374 4.170 0.001 0.000 0.290 212 I C -0.041 176.374 176.117 0.498 0.000 1.036 212 I CA -0.301 61.169 61.300 0.284 0.000 1.336 212 I CB 0.217 38.297 38.000 0.133 0.000 1.407 212 I HN 0.533 nan 8.210 nan 0.000 0.497 213 L N 5.484 126.953 121.223 0.411 0.000 2.370 213 L HA 0.433 4.774 4.340 0.001 0.000 0.266 213 L C -0.043 177.080 176.870 0.422 0.000 1.002 213 L CA -0.970 54.098 54.840 0.380 0.000 0.818 213 L CB 1.929 44.107 42.059 0.198 0.000 1.325 213 L HN 0.472 nan 8.230 nan 0.000 0.418 214 D N 0.000 120.590 120.400 0.317 0.000 6.856 214 D HA 0.000 4.640 4.640 0.001 0.000 0.175 214 D CA 0.000 54.161 54.000 0.268 0.000 0.868 214 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683